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 2pwh_1_A DATA FIRST_RESID 2 DATA SEQUENCE PGAPWWKSAV FYQVYPRSFK DTNGDGIGDF KGLTEKLDYL KGLGIDAIWI DATA SEQUENCE NPHYASPNTD NGYDISDYRE VMKEYGTMED FDRLMAELKK RGMRLMVDVV DATA SEQUENCE INHSSDQHEW FKSSRASKDN PYRDYYFWRD GKDGHEPNNY PSFFGGSAWE DATA SEQUENCE KDPVTGQYYL HYFGRQQPDL NWDTPKLREE LYAMLRFWLD KGVSGMRFDT DATA SEQUENCE VATYSKTPGF PDLTPEQMKN FAEAYTQGPN LHRYLQEMHE KVFDHYDAVT DATA SEQUENCE AGEIFGAPLN QVPLFIDSRR KELDMAFTFD LIRYDRALDR WHTIPRTLAD DATA SEQUENCE FRQTIDKVDA IAGEYGWNTF FLGNHDNPRA VSHFGDDRPQ WREASAKALA DATA SEQUENCE TVTLTQRGTP FIFQGDELGM TNYPFKTLQD FDDIEVKGFF QDYVETGKAT DATA SEQUENCE AEELLTNVAL TSRDNARTPF QWDDSANAGF TTGKPWLKVN PNYTEINAAR DATA SEQUENCE EIGDPKSVYS FYRNLISIRH ETPALSTGSY RDIDPSNADV YAYTRSQDGE DATA SEQUENCE TYLVVVNFKA EPRSFTLPDG MHIAETLIES SSPAAPAAGA ASLELQPWQS DATA SEQUENCE GIYKVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.277 177.300 -0.039 0.000 1.155 2 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 2 P CB 0.000 31.687 31.700 -0.021 0.000 0.726 3 G N -1.005 107.761 108.800 -0.057 0.000 2.696 3 G HA2 0.662 4.447 3.960 -0.293 0.000 0.295 3 G HA3 0.662 4.447 3.960 -0.293 0.000 0.295 3 G C -1.462 173.351 174.900 -0.144 0.000 1.398 3 G CA -0.052 44.999 45.100 -0.082 0.000 0.920 3 G HN 0.542 nan 8.290 nan 0.000 0.492 4 A N 1.387 124.088 122.820 -0.199 0.000 2.327 4 A HA 0.796 4.940 4.320 -0.293 0.000 0.283 4 A C -1.952 175.387 177.584 -0.408 0.000 1.127 4 A CA -1.022 50.804 52.037 -0.353 0.000 0.810 4 A CB -0.011 18.753 19.000 -0.393 0.000 1.066 4 A HN 0.492 nan 8.150 nan 0.000 0.492 5 P HA -0.035 nan 4.420 nan 0.000 0.269 5 P C 1.056 177.954 177.300 -0.669 0.000 1.217 5 P CA -0.306 62.339 63.100 -0.758 0.000 0.783 5 P CB 0.293 31.061 31.700 -1.553 0.000 0.898 6 W N 3.016 124.136 121.300 -0.299 0.000 2.350 6 W HA -0.139 4.345 4.660 -0.294 0.000 0.289 6 W C 1.315 177.839 176.519 0.010 0.000 1.215 6 W CA 0.994 58.280 57.345 -0.099 0.000 1.236 6 W CB -1.501 27.976 29.460 0.029 0.000 1.130 6 W HN 0.518 nan 8.180 nan 0.000 0.541 7 W N 1.616 122.250 121.300 -1.110 0.000 2.525 7 W HA 0.070 4.558 4.660 -0.287 0.000 0.259 7 W C 1.443 177.815 176.519 -0.245 0.000 1.253 7 W CA 0.670 57.485 57.345 -0.884 0.000 1.262 7 W CB -1.268 27.549 29.460 -1.071 0.000 1.122 7 W HN -0.017 nan 8.180 nan 0.000 0.607 8 K N 1.156 121.256 120.400 -0.501 0.000 2.296 8 K HA -0.049 4.095 4.320 -0.293 0.000 0.200 8 K C 1.923 178.540 176.600 0.028 0.000 1.048 8 K CA 1.498 57.551 56.287 -0.390 0.000 0.966 8 K CB -0.018 31.789 32.500 -1.156 0.000 0.754 8 K HN 0.086 nan 8.250 nan 0.000 0.466 9 S N -0.602 115.109 115.700 0.018 0.000 2.578 9 S HA 0.316 4.611 4.470 -0.293 0.000 0.231 9 S C 0.441 175.194 174.600 0.255 0.000 0.994 9 S CA -0.727 57.554 58.200 0.136 0.000 0.956 9 S CB 0.574 63.815 63.200 0.069 0.000 0.870 9 S HN 0.144 nan 8.310 nan 0.000 0.494 10 A N 1.159 124.168 122.820 0.314 0.000 2.286 10 A HA 0.731 4.875 4.320 -0.293 0.000 0.286 10 A C -0.310 177.513 177.584 0.400 0.000 1.097 10 A CA -0.556 51.715 52.037 0.390 0.000 0.821 10 A CB 0.840 20.121 19.000 0.469 0.000 1.076 10 A HN 0.409 nan 8.150 nan 0.000 0.490 11 V N 2.072 122.187 119.914 0.334 0.000 2.350 11 V HA 0.376 4.321 4.120 -0.293 0.000 0.285 11 V C -0.936 175.285 176.094 0.211 0.000 1.014 11 V CA -0.165 62.298 62.300 0.273 0.000 0.831 11 V CB 0.452 32.374 31.823 0.166 0.000 1.000 11 V HN 0.696 nan 8.190 nan 0.000 0.433 12 F N 3.832 123.733 119.950 -0.082 0.000 2.378 12 F HA 0.578 4.939 4.527 -0.277 0.000 0.325 12 F C -0.255 175.588 175.800 0.072 0.000 1.097 12 F CA -0.594 57.298 58.000 -0.180 0.000 1.079 12 F CB 1.169 39.542 39.000 -1.044 0.000 1.240 12 F HN 0.452 nan 8.300 nan 0.000 0.519 13 Y N 1.860 122.304 120.300 0.239 0.000 2.373 13 Y HA 0.297 4.685 4.550 -0.270 0.000 0.336 13 Y C -0.705 175.365 175.900 0.283 0.000 0.979 13 Y CA -0.868 57.373 58.100 0.234 0.000 1.080 13 Y CB 1.295 39.826 38.460 0.117 0.000 1.190 13 Y HN 0.554 nan 8.280 nan 0.000 0.446 14 Q N 5.237 125.101 119.800 0.107 0.000 2.274 14 Q HA 0.586 4.750 4.340 -0.293 0.000 0.256 14 Q C -1.703 174.173 176.000 -0.206 0.000 0.927 14 Q CA -0.631 55.218 55.803 0.077 0.000 0.939 14 Q CB 1.188 30.034 28.738 0.180 0.000 1.201 14 Q HN 0.626 nan 8.270 nan 0.000 0.426 15 V N 5.208 125.002 119.914 -0.199 0.000 2.384 15 V HA 0.154 4.098 4.120 -0.293 0.000 0.287 15 V C -1.004 174.954 176.094 -0.226 0.000 1.020 15 V CA -0.683 61.426 62.300 -0.319 0.000 0.850 15 V CB 1.111 32.668 31.823 -0.444 0.000 0.987 15 V HN 0.702 nan 8.190 nan 0.000 0.436 16 Y N 8.507 128.669 120.300 -0.230 0.000 2.751 16 Y HA 0.365 4.733 4.550 -0.303 0.000 0.333 16 Y C -1.714 174.138 175.900 -0.079 0.000 1.122 16 Y CA -2.534 55.507 58.100 -0.099 0.000 1.367 16 Y CB 1.266 39.800 38.460 0.123 0.000 1.242 16 Y HN 0.537 nan 8.280 nan 0.000 0.505 17 P HA -0.310 nan 4.420 nan 0.000 0.218 17 P C 1.511 178.574 177.300 -0.395 0.000 1.154 17 P CA 1.961 64.752 63.100 -0.516 0.000 0.872 17 P CB 0.167 31.168 31.700 -1.165 0.000 0.790 18 R N -0.529 119.699 120.500 -0.454 0.000 2.127 18 R HA -0.066 4.098 4.340 -0.293 0.000 0.238 18 R C 0.797 177.238 176.300 0.236 0.000 1.134 18 R CA 1.686 57.678 56.100 -0.180 0.000 0.975 18 R CB -0.243 29.777 30.300 -0.467 0.000 0.865 18 R HN 0.130 nan 8.270 nan 0.000 0.447 19 S N -0.638 115.317 115.700 0.426 0.000 2.754 19 S HA 0.130 4.425 4.470 -0.293 0.000 0.247 19 S C -0.003 174.856 174.600 0.433 0.000 1.031 19 S CA -0.680 57.791 58.200 0.451 0.000 1.014 19 S CB 0.297 63.826 63.200 0.548 0.000 0.918 19 S HN 0.212 nan 8.310 nan 0.000 0.519 20 F N 2.729 122.905 119.950 0.377 0.000 2.202 20 F HA 0.511 4.868 4.527 -0.283 0.000 0.279 20 F C 0.473 176.691 175.800 0.697 0.000 1.077 20 F CA 0.693 58.925 58.000 0.387 0.000 1.193 20 F CB 0.292 39.404 39.000 0.186 0.000 1.090 20 F HN -0.031 nan 8.300 nan 0.000 0.516 21 K N 0.763 121.453 120.400 0.484 0.000 2.619 21 K HA 0.212 4.356 4.320 -0.293 0.000 0.251 21 K C -2.025 174.505 176.600 -0.116 0.000 0.987 21 K CA -0.515 55.841 56.287 0.116 0.000 0.844 21 K CB 0.865 33.215 32.500 -0.251 0.000 1.237 21 K HN 0.068 nan 8.250 nan 0.000 0.447 22 D N 1.735 121.834 120.400 -0.502 0.000 2.210 22 D HA 0.271 4.736 4.640 -0.293 0.000 0.249 22 D C 0.190 176.303 176.300 -0.311 0.000 1.078 22 D CA -0.182 53.558 54.000 -0.434 0.000 0.875 22 D CB 1.487 41.871 40.800 -0.694 0.000 1.175 22 D HN 0.605 nan 8.370 nan 0.000 0.440 23 T N -0.248 114.192 114.554 -0.189 0.000 3.091 23 T HA 0.107 4.281 4.350 -0.293 0.000 0.277 23 T C 0.589 175.225 174.700 -0.107 0.000 0.996 23 T CA -0.473 61.537 62.100 -0.150 0.000 0.897 23 T CB -0.238 68.563 68.868 -0.113 0.000 1.109 23 T HN 0.422 nan 8.240 nan 0.000 0.534 24 N N 0.743 119.384 118.700 -0.098 0.000 2.240 24 N HA 0.223 4.788 4.740 -0.293 0.000 0.240 24 N C 1.327 176.800 175.510 -0.062 0.000 1.277 24 N CA 0.216 53.227 53.050 -0.064 0.000 0.873 24 N CB 0.126 38.590 38.487 -0.038 0.000 1.222 24 N HN 0.457 nan 8.380 nan 0.000 0.507 25 G N 2.122 110.869 108.800 -0.089 0.000 2.187 25 G HA2 -0.358 3.426 3.960 -0.293 0.000 0.261 25 G HA3 -0.358 3.426 3.960 -0.293 0.000 0.261 25 G C 0.385 175.264 174.900 -0.034 0.000 1.000 25 G CA 0.834 45.891 45.100 -0.071 0.000 0.718 25 G HN 0.652 nan 8.290 nan 0.000 0.519 26 D N -0.557 119.829 120.400 -0.023 0.000 2.340 26 D HA 0.340 4.804 4.640 -0.293 0.000 0.220 26 D C 1.822 178.162 176.300 0.068 0.000 1.039 26 D CA 0.645 54.655 54.000 0.017 0.000 0.866 26 D CB -0.614 40.195 40.800 0.015 0.000 0.913 26 D HN 1.534 nan 8.370 nan 0.000 0.523 27 G N 0.130 108.967 108.800 0.062 0.000 2.176 27 G HA2 -0.244 3.541 3.960 -0.293 0.000 0.253 27 G HA3 -0.244 3.541 3.960 -0.293 0.000 0.253 27 G C 0.069 175.219 174.900 0.417 0.000 0.979 27 G CA 0.253 45.478 45.100 0.209 0.000 0.641 27 G HN 0.442 nan 8.290 nan 0.000 0.530 28 I N 1.096 121.810 120.570 0.239 0.000 2.465 28 I HA 0.564 4.558 4.170 -0.293 0.000 0.291 28 I C 1.136 177.371 176.117 0.198 0.000 1.014 28 I CA -0.739 60.736 61.300 0.293 0.000 1.093 28 I CB 1.902 39.964 38.000 0.102 0.000 1.267 28 I HN 0.132 nan 8.210 nan 0.000 0.431 29 G N 3.531 112.546 108.800 0.358 0.000 2.554 29 G HA2 0.356 4.141 3.960 -0.293 0.000 0.238 29 G HA3 0.356 4.141 3.960 -0.293 0.000 0.238 29 G C -0.871 174.009 174.900 -0.034 0.000 1.259 29 G CA 0.005 45.220 45.100 0.191 0.000 0.843 29 G HN 0.785 nan 8.290 nan 0.000 0.582 30 D N -0.971 119.373 120.400 -0.093 0.000 2.652 30 D HA 0.428 4.892 4.640 -0.293 0.000 0.285 30 D C 0.369 176.585 176.300 -0.140 0.000 1.173 30 D CA -0.872 53.035 54.000 -0.154 0.000 0.981 30 D CB 0.461 41.252 40.800 -0.014 0.000 1.440 30 D HN 0.145 nan 8.370 nan 0.000 0.485 31 F N 0.245 120.193 119.950 -0.003 0.000 2.134 31 F HA 0.035 4.384 4.527 -0.297 0.000 0.299 31 F C 2.144 177.933 175.800 -0.018 0.000 1.097 31 F CA 1.055 59.049 58.000 -0.010 0.000 1.264 31 F CB -0.572 38.460 39.000 0.054 0.000 1.001 31 F HN 0.292 nan 8.300 nan 0.000 0.479 32 K N -0.241 120.265 120.400 0.177 0.000 2.103 32 K HA -0.139 4.005 4.320 -0.293 0.000 0.207 32 K C 2.417 179.022 176.600 0.009 0.000 1.048 32 K CA 1.220 57.546 56.287 0.066 0.000 0.930 32 K CB -0.898 31.619 32.500 0.028 0.000 0.716 32 K HN 0.377 nan 8.250 nan 0.000 0.444 33 G N 1.668 110.465 108.800 -0.005 0.000 2.421 33 G HA2 -0.248 3.537 3.960 -0.293 0.000 0.216 33 G HA3 -0.248 3.537 3.960 -0.293 0.000 0.216 33 G C 1.445 176.346 174.900 0.002 0.000 1.171 33 G CA 0.561 45.620 45.100 -0.067 0.000 0.775 33 G HN 0.178 nan 8.290 nan 0.000 0.543 34 L N 0.970 122.283 121.223 0.151 0.000 2.027 34 L HA 0.015 4.179 4.340 -0.293 0.000 0.206 34 L C 2.844 179.792 176.870 0.130 0.000 1.074 34 L CA 2.658 57.662 54.840 0.272 0.000 0.745 34 L CB -1.058 41.131 42.059 0.215 0.000 0.898 34 L HN 0.177 nan 8.230 nan 0.000 0.433 35 T N -0.282 114.312 114.554 0.066 0.000 2.759 35 T HA -0.189 3.985 4.350 -0.293 0.000 0.269 35 T C 1.628 176.313 174.700 -0.024 0.000 1.042 35 T CA 1.780 63.882 62.100 0.004 0.000 1.140 35 T CB -0.305 68.554 68.868 -0.015 0.000 0.864 35 T HN 0.510 nan 8.240 nan 0.000 0.455 36 E N 0.520 120.687 120.200 -0.056 0.000 2.268 36 E HA -0.048 4.127 4.350 -0.293 0.000 0.195 36 E C 1.528 178.048 176.600 -0.134 0.000 0.995 36 E CA 0.587 56.921 56.400 -0.111 0.000 0.836 36 E CB 0.116 29.712 29.700 -0.172 0.000 0.763 36 E HN 0.236 nan 8.360 nan 0.000 0.491 37 K N 0.487 120.828 120.400 -0.099 0.000 2.397 37 K HA 0.157 4.301 4.320 -0.293 0.000 0.202 37 K C 1.584 178.256 176.600 0.120 0.000 1.022 37 K CA -0.027 56.227 56.287 -0.055 0.000 1.141 37 K CB 0.418 32.837 32.500 -0.135 0.000 0.857 37 K HN 0.174 nan 8.250 nan 0.000 0.514 38 L N 0.634 121.890 121.223 0.056 0.000 2.131 38 L HA -0.185 3.980 4.340 -0.293 0.000 0.210 38 L C 1.474 178.366 176.870 0.035 0.000 1.092 38 L CA 1.154 56.016 54.840 0.037 0.000 0.759 38 L CB -0.252 41.801 42.059 -0.010 0.000 0.903 38 L HN 0.120 nan 8.230 nan 0.000 0.435 39 D N -0.748 119.675 120.400 0.039 0.000 2.178 39 D HA -0.230 4.235 4.640 -0.293 0.000 0.201 39 D C 1.868 178.216 176.300 0.081 0.000 0.980 39 D CA 1.173 55.197 54.000 0.040 0.000 0.842 39 D CB -0.075 40.743 40.800 0.030 0.000 0.948 39 D HN 0.342 nan 8.370 nan 0.000 0.472 40 Y N 1.530 121.849 120.300 0.032 0.000 2.145 40 Y HA -0.144 4.228 4.550 -0.297 0.000 0.286 40 Y C 2.168 178.128 175.900 0.100 0.000 1.145 40 Y CA 1.317 59.478 58.100 0.101 0.000 1.148 40 Y CB -0.424 38.135 38.460 0.164 0.000 0.981 40 Y HN -0.112 nan 8.280 nan 0.000 0.507 41 L N 0.030 121.218 121.223 -0.057 0.000 2.056 41 L HA -0.168 3.996 4.340 -0.293 0.000 0.207 41 L C 2.483 179.253 176.870 -0.168 0.000 1.078 41 L CA 1.664 56.359 54.840 -0.242 0.000 0.749 41 L CB -0.622 41.311 42.059 -0.209 0.000 0.901 41 L HN 0.103 nan 8.230 nan 0.000 0.433 42 K N 0.938 121.289 120.400 -0.082 0.000 2.063 42 K HA -0.123 4.022 4.320 -0.293 0.000 0.208 42 K C 1.952 178.529 176.600 -0.038 0.000 1.048 42 K CA 1.658 57.914 56.287 -0.050 0.000 0.928 42 K CB -0.830 31.652 32.500 -0.031 0.000 0.713 42 K HN 0.212 nan 8.250 nan 0.000 0.442 43 G N 0.572 109.351 108.800 -0.036 0.000 2.432 43 G HA2 -0.213 3.571 3.960 -0.293 0.000 0.219 43 G HA3 -0.213 3.571 3.960 -0.293 0.000 0.219 43 G C 1.363 176.257 174.900 -0.010 0.000 1.135 43 G CA 0.882 45.984 45.100 0.004 0.000 0.767 43 G HN 0.342 nan 8.290 nan 0.000 0.550 44 L N 0.659 121.819 121.223 -0.104 0.000 2.201 44 L HA 0.267 4.431 4.340 -0.293 0.000 0.212 44 L C 1.985 178.811 176.870 -0.073 0.000 1.105 44 L CA 1.929 56.677 54.840 -0.154 0.000 0.775 44 L CB -0.190 41.725 42.059 -0.241 0.000 0.913 44 L HN 0.479 nan 8.230 nan 0.000 0.440 45 G N -1.378 107.411 108.800 -0.018 0.000 2.154 45 G HA2 -0.166 3.619 3.960 -0.293 0.000 0.186 45 G HA3 -0.166 3.619 3.960 -0.293 0.000 0.186 45 G C 0.131 175.114 174.900 0.139 0.000 1.000 45 G CA -0.046 45.102 45.100 0.080 0.000 0.664 45 G HN 0.148 nan 8.290 nan 0.000 0.513 46 I N 1.838 122.438 120.570 0.050 0.000 2.618 46 I HA 0.176 4.171 4.170 -0.293 0.000 0.284 46 I C 0.885 177.021 176.117 0.032 0.000 1.146 46 I CA -0.029 61.309 61.300 0.062 0.000 1.425 46 I CB 0.713 38.711 38.000 -0.004 0.000 1.383 46 I HN 0.081 nan 8.210 nan 0.000 0.562 47 D N 4.386 124.805 120.400 0.032 0.000 2.324 47 D HA 0.231 4.695 4.640 -0.293 0.000 0.212 47 D C 0.542 176.748 176.300 -0.157 0.000 0.984 47 D CA 0.686 54.665 54.000 -0.035 0.000 0.885 47 D CB 0.901 41.732 40.800 0.051 0.000 0.996 47 D HN 0.624 nan 8.370 nan 0.000 0.505 48 A N 0.246 122.900 122.820 -0.278 0.000 2.594 48 A HA 0.658 4.802 4.320 -0.293 0.000 0.295 48 A C -1.412 176.071 177.584 -0.169 0.000 1.071 48 A CA -0.580 51.236 52.037 -0.369 0.000 0.685 48 A CB 1.411 19.927 19.000 -0.808 0.000 1.285 48 A HN -0.001 nan 8.150 nan 0.000 0.405 49 I N 0.816 121.422 120.570 0.060 0.000 2.509 49 I HA 0.428 4.422 4.170 -0.293 0.000 0.293 49 I C -1.080 175.325 176.117 0.479 0.000 1.020 49 I CA -0.363 61.095 61.300 0.262 0.000 1.088 49 I CB 1.974 40.053 38.000 0.132 0.000 1.267 49 I HN 0.801 nan 8.210 nan 0.000 0.430 50 W N 9.052 130.614 121.300 0.436 0.000 2.376 50 W HA 0.667 4.907 4.660 -0.699 0.000 0.312 50 W C -1.092 175.586 176.519 0.265 0.000 1.060 50 W CA -1.634 55.973 57.345 0.438 0.000 1.221 50 W CB 0.649 30.490 29.460 0.635 0.000 1.281 50 W HN 0.329 nan 8.180 nan 0.000 0.456 51 I N 3.481 124.177 120.570 0.210 0.000 2.437 51 I HA 0.517 4.511 4.170 -0.293 0.000 0.298 51 I C 0.115 176.149 176.117 -0.138 0.000 0.984 51 I CA -0.916 60.326 61.300 -0.097 0.000 1.214 51 I CB 1.261 39.268 38.000 0.011 0.000 1.365 51 I HN 0.384 nan 8.210 nan 0.000 0.469 52 N N 5.021 123.527 118.700 -0.322 0.000 2.288 52 N HA 0.246 4.810 4.740 -0.293 0.000 0.237 52 N C -2.547 172.899 175.510 -0.106 0.000 1.311 52 N CA -0.660 52.261 53.050 -0.215 0.000 0.909 52 N CB -0.141 38.151 38.487 -0.326 0.000 1.167 52 N HN 0.500 nan 8.380 nan 0.000 0.476 53 P HA -0.121 nan 4.420 nan 0.000 0.259 53 P C -0.451 176.763 177.300 -0.143 0.000 1.155 53 P CA 0.933 63.920 63.100 -0.189 0.000 0.759 53 P CB 0.059 31.490 31.700 -0.448 0.000 0.753 54 H N 1.867 120.659 119.070 -0.463 0.000 2.785 54 H HA 0.189 4.566 4.556 -0.298 0.000 0.268 54 H C -0.396 174.667 175.328 -0.442 0.000 1.153 54 H CA -0.332 55.558 56.048 -0.263 0.000 1.111 54 H CB -0.493 29.294 29.762 0.041 0.000 1.633 54 H HN 0.303 nan 8.280 nan 0.000 0.576 55 Y N 1.438 121.416 120.300 -0.536 0.000 2.374 55 Y HA 0.536 4.906 4.550 -0.300 0.000 0.322 55 Y C 0.943 176.643 175.900 -0.333 0.000 1.275 55 Y CA -0.854 56.989 58.100 -0.430 0.000 1.307 55 Y CB 0.591 38.784 38.460 -0.446 0.000 1.282 55 Y HN 0.187 nan 8.280 nan 0.000 0.509 56 A N 1.580 124.343 122.820 -0.096 0.000 2.580 56 A HA 0.360 4.505 4.320 -0.293 0.000 0.244 56 A C 0.321 177.782 177.584 -0.205 0.000 1.045 56 A CA 0.737 52.675 52.037 -0.165 0.000 0.761 56 A CB -0.576 18.332 19.000 -0.152 0.000 0.962 56 A HN 0.648 nan 8.150 nan 0.000 0.512 57 S N 2.833 118.405 115.700 -0.215 0.000 2.535 57 S HA 0.632 4.926 4.470 -0.293 0.000 0.272 57 S C -2.661 171.840 174.600 -0.166 0.000 1.149 57 S CA -0.882 57.203 58.200 -0.193 0.000 0.888 57 S CB 1.685 64.764 63.200 -0.202 0.000 1.110 57 S HN 0.288 nan 8.310 nan 0.000 0.463 58 P HA 0.199 nan 4.420 nan 0.000 0.237 58 P C -0.122 177.125 177.300 -0.087 0.000 1.178 58 P CA 0.356 63.400 63.100 -0.095 0.000 0.766 58 P CB -0.144 31.516 31.700 -0.067 0.000 0.876 59 N N -1.675 116.966 118.700 -0.099 0.000 2.725 59 N HA -0.142 4.422 4.740 -0.293 0.000 0.249 59 N C 0.840 176.332 175.510 -0.030 0.000 1.103 59 N CA 1.453 54.450 53.050 -0.089 0.000 0.707 59 N CB -1.756 36.645 38.487 -0.143 0.000 1.043 59 N HN 0.320 nan 8.380 nan 0.000 0.553 60 T N -4.055 110.499 114.554 -0.000 0.000 2.962 60 T HA -0.085 4.090 4.350 -0.293 0.000 0.270 60 T C 0.836 175.569 174.700 0.055 0.000 1.088 60 T CA 1.475 63.589 62.100 0.025 0.000 1.127 60 T CB 0.242 69.133 68.868 0.038 0.000 0.883 60 T HN 0.153 nan 8.240 nan 0.000 0.493 61 D N 1.051 121.508 120.400 0.096 0.000 2.908 61 D HA 0.182 4.646 4.640 -0.293 0.000 0.361 61 D C -0.682 175.744 176.300 0.210 0.000 1.416 61 D CA -0.700 53.405 54.000 0.174 0.000 0.796 61 D CB -1.326 39.660 40.800 0.310 0.000 1.185 61 D HN 0.391 nan 8.370 nan 0.000 0.451 62 N N 0.597 119.345 118.700 0.080 0.000 2.678 62 N HA -0.249 4.316 4.740 -0.293 0.000 0.268 62 N C 0.947 176.425 175.510 -0.053 0.000 1.010 62 N CA 0.518 53.563 53.050 -0.008 0.000 0.784 62 N CB -0.570 37.949 38.487 0.053 0.000 0.905 62 N HN 0.551 nan 8.380 nan 0.000 0.552 63 G N -0.868 107.856 108.800 -0.126 0.000 2.279 63 G HA2 -0.379 3.405 3.960 -0.293 0.000 0.223 63 G HA3 -0.379 3.405 3.960 -0.293 0.000 0.223 63 G C 0.384 175.132 174.900 -0.254 0.000 1.015 63 G CA 0.230 45.182 45.100 -0.247 0.000 0.621 63 G HN 0.473 nan 8.290 nan 0.000 0.506 64 Y N 2.874 123.206 120.300 0.053 0.000 2.578 64 Y HA 0.249 4.618 4.550 -0.302 0.000 0.297 64 Y C 0.945 176.924 175.900 0.132 0.000 1.176 64 Y CA 0.821 58.983 58.100 0.103 0.000 1.315 64 Y CB 0.403 38.951 38.460 0.146 0.000 1.031 64 Y HN 0.431 nan 8.280 nan 0.000 0.524 65 D N 0.040 120.520 120.400 0.134 0.000 2.432 65 D HA 0.206 4.670 4.640 -0.293 0.000 0.265 65 D C -0.488 175.777 176.300 -0.060 0.000 1.160 65 D CA -0.149 53.910 54.000 0.098 0.000 0.911 65 D CB 0.291 41.148 40.800 0.096 0.000 1.052 65 D HN 0.141 nan 8.370 nan 0.000 0.508 66 I N 1.597 122.071 120.570 -0.160 0.000 2.352 66 I HA 0.020 4.014 4.170 -0.293 0.000 0.290 66 I C 1.530 177.432 176.117 -0.359 0.000 1.036 66 I CA -0.292 60.788 61.300 -0.367 0.000 1.336 66 I CB 1.451 39.005 38.000 -0.743 0.000 1.407 66 I HN 0.329 nan 8.210 nan 0.000 0.497 67 S N 2.497 118.008 115.700 -0.315 0.000 2.535 67 S HA 0.125 4.419 4.470 -0.293 0.000 0.214 67 S C 0.256 174.531 174.600 -0.541 0.000 0.980 67 S CA -0.194 57.821 58.200 -0.309 0.000 0.907 67 S CB 0.177 63.237 63.200 -0.233 0.000 0.790 67 S HN 0.719 nan 8.310 nan 0.000 0.510 68 D N -0.328 119.771 120.400 -0.503 0.000 2.419 68 D HA 0.189 4.653 4.640 -0.293 0.000 0.219 68 D C -0.798 175.315 176.300 -0.311 0.000 1.349 68 D CA -0.431 53.289 54.000 -0.466 0.000 0.964 68 D CB 0.409 41.011 40.800 -0.330 0.000 1.463 68 D HN 0.007 nan 8.370 nan 0.000 0.573 69 Y N 1.750 121.946 120.300 -0.173 0.000 2.574 69 Y HA 0.063 4.434 4.550 -0.298 0.000 0.294 69 Y C 1.993 177.991 175.900 0.165 0.000 1.142 69 Y CA 0.817 58.838 58.100 -0.132 0.000 1.314 69 Y CB 0.293 38.656 38.460 -0.162 0.000 0.991 69 Y HN 0.174 nan 8.280 nan 0.000 0.555 70 R N 0.032 120.575 120.500 0.072 0.000 2.507 70 R HA 0.144 4.308 4.340 -0.293 0.000 0.298 70 R C -0.381 175.920 176.300 0.001 0.000 0.999 70 R CA 0.109 56.097 56.100 -0.185 0.000 1.082 70 R CB 0.462 30.285 30.300 -0.795 0.000 1.246 70 R HN 0.097 nan 8.270 nan 0.000 0.553 71 E N 0.757 121.057 120.200 0.167 0.000 2.343 71 E HA 0.296 4.470 4.350 -0.293 0.000 0.270 71 E C -0.553 176.170 176.600 0.204 0.000 0.895 71 E CA -0.917 55.566 56.400 0.139 0.000 0.767 71 E CB 2.785 32.488 29.700 0.005 0.000 1.248 71 E HN -0.210 nan 8.360 nan 0.000 0.440 72 V N 1.961 121.992 119.914 0.196 0.000 2.834 72 V HA 0.217 4.161 4.120 -0.293 0.000 0.301 72 V C 0.912 177.025 176.094 0.032 0.000 1.066 72 V CA -0.446 61.967 62.300 0.188 0.000 1.052 72 V CB 1.130 33.177 31.823 0.373 0.000 1.021 72 V HN 0.671 nan 8.190 nan 0.000 0.480 73 M N 3.777 123.318 119.600 -0.099 0.000 2.246 73 M HA 0.160 4.465 4.480 -0.293 0.000 0.350 73 M C 1.483 177.645 176.300 -0.229 0.000 1.406 73 M CA 0.257 55.376 55.300 -0.301 0.000 1.089 73 M CB 0.704 32.872 32.600 -0.721 0.000 1.782 73 M HN 0.918 nan 8.290 nan 0.000 0.457 74 K N 3.910 124.199 120.400 -0.184 0.000 2.059 74 K HA -0.224 3.920 4.320 -0.293 0.000 0.212 74 K C 1.326 177.855 176.600 -0.120 0.000 1.050 74 K CA 2.570 58.790 56.287 -0.112 0.000 0.927 74 K CB -1.131 31.307 32.500 -0.104 0.000 0.714 74 K HN 0.880 nan 8.250 nan 0.000 0.447 75 E N -0.598 119.467 120.200 -0.226 0.000 2.118 75 E HA -0.112 4.062 4.350 -0.293 0.000 0.195 75 E C 1.891 178.484 176.600 -0.012 0.000 0.992 75 E CA 1.420 57.722 56.400 -0.163 0.000 0.804 75 E CB -0.289 29.257 29.700 -0.258 0.000 0.741 75 E HN 0.779 nan 8.360 nan 0.000 0.458 76 Y N -0.902 119.260 120.300 -0.230 0.000 2.519 76 Y HA 0.335 4.707 4.550 -0.296 0.000 0.287 76 Y C 1.440 177.264 175.900 -0.126 0.000 1.128 76 Y CA 0.622 58.486 58.100 -0.393 0.000 1.282 76 Y CB -0.102 37.788 38.460 -0.950 0.000 1.027 76 Y HN 0.055 nan 8.280 nan 0.000 0.551 77 G N -0.542 108.365 108.800 0.179 0.000 2.260 77 G HA2 0.150 3.934 3.960 -0.293 0.000 0.250 77 G HA3 0.150 3.934 3.960 -0.293 0.000 0.250 77 G C -0.518 174.533 174.900 0.252 0.000 1.340 77 G CA -0.439 44.811 45.100 0.251 0.000 1.056 77 G HN 0.271 nan 8.290 nan 0.000 0.471 78 T N -2.748 111.963 114.554 0.261 0.000 2.927 78 T HA 0.549 4.723 4.350 -0.293 0.000 0.286 78 T C 1.424 176.279 174.700 0.257 0.000 1.040 78 T CA 0.482 62.706 62.100 0.207 0.000 1.010 78 T CB 1.684 70.631 68.868 0.132 0.000 1.177 78 T HN 1.025 nan 8.240 nan 0.000 0.546 79 M N 0.432 120.161 119.600 0.215 0.000 2.149 79 M HA 0.004 4.308 4.480 -0.293 0.000 0.261 79 M C 2.122 178.551 176.300 0.213 0.000 1.064 79 M CA 1.764 57.211 55.300 0.244 0.000 1.102 79 M CB -1.102 31.607 32.600 0.182 0.000 1.369 79 M HN 0.901 nan 8.290 nan 0.000 0.408 80 E N -0.398 119.886 120.200 0.141 0.000 2.077 80 E HA -0.237 3.937 4.350 -0.293 0.000 0.193 80 E C 1.439 178.078 176.600 0.066 0.000 0.989 80 E CA 1.647 58.099 56.400 0.088 0.000 0.800 80 E CB -0.101 29.638 29.700 0.064 0.000 0.746 80 E HN 0.535 nan 8.360 nan 0.000 0.452 81 D N -0.107 120.355 120.400 0.103 0.000 2.144 81 D HA -0.174 4.291 4.640 -0.293 0.000 0.199 81 D C 1.689 177.921 176.300 -0.114 0.000 0.984 81 D CA 0.795 54.838 54.000 0.071 0.000 0.834 81 D CB -0.334 40.608 40.800 0.237 0.000 0.955 81 D HN 0.224 nan 8.370 nan 0.000 0.465 82 F N 2.099 121.874 119.950 -0.292 0.000 2.146 82 F HA -0.166 4.182 4.527 -0.298 0.000 0.298 82 F C 1.742 177.376 175.800 -0.277 0.000 1.096 82 F CA 1.288 58.954 58.000 -0.557 0.000 1.275 82 F CB -0.010 38.818 39.000 -0.287 0.000 1.008 82 F HN -0.224 nan 8.300 nan 0.000 0.480 83 D N 0.038 120.391 120.400 -0.077 0.000 2.144 83 D HA -0.188 4.277 4.640 -0.293 0.000 0.199 83 D C 2.357 178.534 176.300 -0.205 0.000 0.984 83 D CA 1.107 55.035 54.000 -0.121 0.000 0.834 83 D CB -0.482 40.324 40.800 0.010 0.000 0.955 83 D HN 0.307 nan 8.370 nan 0.000 0.465 84 R N 0.157 120.558 120.500 -0.165 0.000 2.081 84 R HA -0.121 4.043 4.340 -0.293 0.000 0.235 84 R C 2.268 178.445 176.300 -0.205 0.000 1.131 84 R CA 0.679 56.694 56.100 -0.142 0.000 0.960 84 R CB -0.359 29.891 30.300 -0.085 0.000 0.856 84 R HN 0.125 nan 8.270 nan 0.000 0.436 85 L N 0.835 121.869 121.223 -0.314 0.000 2.012 85 L HA -0.210 3.954 4.340 -0.293 0.000 0.210 85 L C 2.129 178.788 176.870 -0.352 0.000 1.073 85 L CA 1.848 56.483 54.840 -0.340 0.000 0.748 85 L CB -0.431 41.316 42.059 -0.520 0.000 0.891 85 L HN 0.223 nan 8.230 nan 0.000 0.431 86 M N -0.509 118.799 119.600 -0.485 0.000 2.065 86 M HA -0.223 4.082 4.480 -0.293 0.000 0.259 86 M C 2.421 178.591 176.300 -0.217 0.000 1.069 86 M CA 2.076 57.148 55.300 -0.378 0.000 1.110 86 M CB -1.471 30.886 32.600 -0.405 0.000 1.328 86 M HN 0.500 nan 8.290 nan 0.000 0.405 87 A N -0.054 122.657 122.820 -0.182 0.000 1.902 87 A HA -0.154 3.991 4.320 -0.293 0.000 0.217 87 A C 2.039 179.558 177.584 -0.109 0.000 1.181 87 A CA 1.484 53.449 52.037 -0.121 0.000 0.623 87 A CB -0.523 18.419 19.000 -0.097 0.000 0.818 87 A HN 0.452 nan 8.150 nan 0.000 0.443 88 E N -0.029 120.100 120.200 -0.117 0.000 2.106 88 E HA -0.093 4.082 4.350 -0.293 0.000 0.192 88 E C 2.033 178.576 176.600 -0.095 0.000 0.984 88 E CA 0.730 57.074 56.400 -0.094 0.000 0.806 88 E CB -0.393 29.255 29.700 -0.088 0.000 0.750 88 E HN 0.679 nan 8.360 nan 0.000 0.458 89 L N 0.636 121.789 121.223 -0.118 0.000 2.093 89 L HA -0.149 4.016 4.340 -0.293 0.000 0.208 89 L C 2.635 179.441 176.870 -0.107 0.000 1.085 89 L CA 1.148 55.921 54.840 -0.111 0.000 0.755 89 L CB -0.259 41.721 42.059 -0.130 0.000 0.904 89 L HN 0.049 nan 8.230 nan 0.000 0.435 90 K N 0.420 120.755 120.400 -0.108 0.000 2.057 90 K HA -0.167 3.978 4.320 -0.293 0.000 0.206 90 K C 2.079 178.629 176.600 -0.083 0.000 1.050 90 K CA 1.159 57.387 56.287 -0.098 0.000 0.935 90 K CB 0.117 32.563 32.500 -0.090 0.000 0.715 90 K HN 0.151 nan 8.250 nan 0.000 0.439 91 K N 0.068 120.423 120.400 -0.075 0.000 2.211 91 K HA -0.135 4.009 4.320 -0.293 0.000 0.204 91 K C 1.594 178.158 176.600 -0.060 0.000 1.047 91 K CA 1.210 57.460 56.287 -0.062 0.000 0.935 91 K CB 0.032 32.498 32.500 -0.056 0.000 0.728 91 K HN 0.131 nan 8.250 nan 0.000 0.452 92 R N -0.582 119.877 120.500 -0.067 0.000 2.393 92 R HA 0.086 4.250 4.340 -0.293 0.000 0.244 92 R C 0.617 176.872 176.300 -0.076 0.000 0.920 92 R CA 0.374 56.436 56.100 -0.063 0.000 1.076 92 R CB 0.842 31.107 30.300 -0.058 0.000 1.119 92 R HN 0.260 nan 8.270 nan 0.000 0.524 93 G N 1.718 110.465 108.800 -0.089 0.000 2.198 93 G HA2 -0.307 3.477 3.960 -0.293 0.000 0.260 93 G HA3 -0.307 3.477 3.960 -0.293 0.000 0.260 93 G C 0.061 174.879 174.900 -0.136 0.000 1.025 93 G CA 0.293 45.327 45.100 -0.110 0.000 0.769 93 G HN 0.189 nan 8.290 nan 0.000 0.507 94 M N -0.683 118.838 119.600 -0.131 0.000 2.478 94 M HA 0.602 4.907 4.480 -0.293 0.000 0.327 94 M C 0.808 177.005 176.300 -0.171 0.000 1.187 94 M CA -0.558 54.656 55.300 -0.145 0.000 1.022 94 M CB 1.512 34.047 32.600 -0.108 0.000 1.629 94 M HN 0.150 nan 8.290 nan 0.000 0.461 95 R N 1.019 121.399 120.500 -0.200 0.000 2.732 95 R HA 0.741 4.906 4.340 -0.293 0.000 0.278 95 R C -1.481 174.795 176.300 -0.041 0.000 0.976 95 R CA -1.018 54.975 56.100 -0.178 0.000 0.963 95 R CB 1.809 31.893 30.300 -0.360 0.000 1.150 95 R HN 0.456 nan 8.270 nan 0.000 0.478 96 L N 2.315 123.561 121.223 0.039 0.000 2.341 96 L HA 0.519 4.683 4.340 -0.293 0.000 0.278 96 L C -0.937 176.099 176.870 0.277 0.000 1.005 96 L CA -0.350 54.566 54.840 0.126 0.000 0.818 96 L CB 1.754 43.833 42.059 0.034 0.000 1.259 96 L HN 0.659 nan 8.230 nan 0.000 0.418 97 M N 6.804 126.644 119.600 0.401 0.000 2.181 97 M HA 0.609 4.914 4.480 -0.293 0.000 0.323 97 M C -1.269 175.309 176.300 0.463 0.000 1.004 97 M CA -0.801 54.786 55.300 0.479 0.000 0.941 97 M CB 1.375 34.383 32.600 0.679 0.000 1.579 97 M HN 0.533 nan 8.290 nan 0.000 0.427 98 V N 1.189 121.310 119.914 0.345 0.000 2.837 98 V HA 0.577 4.522 4.120 -0.293 0.000 0.310 98 V C -0.320 175.961 176.094 0.311 0.000 1.059 98 V CA -0.713 61.786 62.300 0.330 0.000 1.004 98 V CB 1.616 33.583 31.823 0.240 0.000 1.045 98 V HN 0.805 nan 8.190 nan 0.000 0.465 99 D N 1.185 121.819 120.400 0.390 0.000 2.264 99 D HA 0.439 4.904 4.640 -0.293 0.000 0.250 99 D C -0.909 175.507 176.300 0.194 0.000 1.113 99 D CA 0.052 54.253 54.000 0.335 0.000 0.871 99 D CB 1.838 42.904 40.800 0.443 0.000 1.167 99 D HN 0.504 nan 8.370 nan 0.000 0.447 100 V N 4.204 124.113 119.914 -0.010 0.000 2.378 100 V HA 0.215 4.159 4.120 -0.293 0.000 0.288 100 V C 0.109 176.236 176.094 0.054 0.000 1.016 100 V CA -0.780 61.463 62.300 -0.095 0.000 0.840 100 V CB 1.766 33.313 31.823 -0.460 0.000 0.994 100 V HN 0.326 nan 8.190 nan 0.000 0.431 101 V N 7.168 127.129 119.914 0.079 0.000 2.239 101 V HA 0.367 4.312 4.120 -0.293 0.000 0.267 101 V C 0.554 176.713 176.094 0.108 0.000 1.056 101 V CA -0.071 62.299 62.300 0.117 0.000 0.830 101 V CB 0.641 32.508 31.823 0.073 0.000 1.090 101 V HN 0.861 nan 8.190 nan 0.000 0.459 102 I N -0.212 120.473 120.570 0.191 0.000 3.833 102 I HA 0.372 4.367 4.170 -0.293 0.000 0.328 102 I C 1.233 177.535 176.117 0.308 0.000 1.554 102 I CA 0.076 61.467 61.300 0.150 0.000 1.116 102 I CB 0.128 38.179 38.000 0.086 0.000 1.182 102 I HN 0.468 nan 8.210 nan 0.000 0.459 103 N N 2.036 120.962 118.700 0.377 0.000 2.415 103 N HA -0.049 4.516 4.740 -0.293 0.000 0.176 103 N C 0.051 175.851 175.510 0.484 0.000 1.042 103 N CA 0.647 54.054 53.050 0.595 0.000 0.902 103 N CB 0.412 39.325 38.487 0.711 0.000 0.986 103 N HN 0.680 nan 8.380 nan 0.000 0.447 104 H N -2.196 117.078 119.070 0.341 0.000 2.981 104 H HA 0.372 4.749 4.556 -0.299 0.000 0.327 104 H C -1.268 174.231 175.328 0.284 0.000 1.342 104 H CA -0.725 55.498 56.048 0.292 0.000 1.123 104 H CB 1.043 30.966 29.762 0.269 0.000 1.851 104 H HN 0.046 nan 8.280 nan 0.000 0.531 105 S N 0.150 116.061 115.700 0.352 0.000 2.811 105 S HA 0.492 4.787 4.470 -0.293 0.000 0.311 105 S C -0.242 174.449 174.600 0.152 0.000 1.152 105 S CA -0.486 57.846 58.200 0.221 0.000 0.864 105 S CB 1.906 65.255 63.200 0.248 0.000 1.226 105 S HN 0.804 nan 8.310 nan 0.000 0.541 106 S N -0.032 115.693 115.700 0.042 0.000 2.603 106 S HA 0.204 4.499 4.470 -0.293 0.000 0.268 106 S C 0.678 175.221 174.600 -0.094 0.000 1.317 106 S CA 0.080 58.270 58.200 -0.018 0.000 1.012 106 S CB 0.149 63.316 63.200 -0.053 0.000 0.926 106 S HN 0.790 nan 8.310 nan 0.000 0.539 107 D N 1.778 122.055 120.400 -0.205 0.000 2.363 107 D HA -0.025 4.439 4.640 -0.293 0.000 0.226 107 D C 0.827 177.143 176.300 0.027 0.000 1.020 107 D CA 0.475 54.265 54.000 -0.350 0.000 0.892 107 D CB -0.013 40.551 40.800 -0.393 0.000 0.900 107 D HN 0.449 nan 8.370 nan 0.000 0.531 108 Q N -0.196 119.605 119.800 0.002 0.000 2.319 108 Q HA 0.019 4.183 4.340 -0.293 0.000 0.202 108 Q C 0.380 176.374 176.000 -0.011 0.000 0.896 108 Q CA -0.138 55.667 55.803 0.004 0.000 0.942 108 Q CB -0.077 28.633 28.738 -0.047 0.000 1.083 108 Q HN 0.536 nan 8.270 nan 0.000 0.510 109 H N 1.840 120.879 119.070 -0.052 0.000 2.790 109 H HA 0.004 4.384 4.556 -0.294 0.000 0.358 109 H C 0.879 176.178 175.328 -0.049 0.000 1.103 109 H CA 0.554 56.535 56.048 -0.111 0.000 1.426 109 H CB 1.083 30.787 29.762 -0.096 0.000 1.424 109 H HN -0.004 nan 8.280 nan 0.000 0.599 110 E N 3.487 123.580 120.200 -0.179 0.000 2.204 110 E HA -0.176 3.999 4.350 -0.293 0.000 0.195 110 E C 1.940 178.634 176.600 0.158 0.000 0.990 110 E CA 0.650 57.019 56.400 -0.051 0.000 0.821 110 E CB -0.037 29.550 29.700 -0.187 0.000 0.750 110 E HN 0.679 nan 8.360 nan 0.000 0.477 111 W N -0.046 121.494 121.300 0.399 0.000 2.381 111 W HA -0.101 4.382 4.660 -0.294 0.000 0.301 111 W C 2.165 178.857 176.519 0.288 0.000 1.205 111 W CA 0.160 57.602 57.345 0.163 0.000 1.285 111 W CB -1.383 28.294 29.460 0.362 0.000 1.133 111 W HN 0.066 nan 8.180 nan 0.000 0.521 112 F N 1.477 121.652 119.950 0.376 0.000 2.206 112 F HA -0.094 4.259 4.527 -0.289 0.000 0.298 112 F C 2.190 177.970 175.800 -0.033 0.000 1.090 112 F CA 1.575 59.517 58.000 -0.097 0.000 1.323 112 F CB -0.362 38.395 39.000 -0.405 0.000 1.028 112 F HN -0.247 nan 8.300 nan 0.000 0.492 113 K N -0.389 120.019 120.400 0.014 0.000 2.103 113 K HA -0.146 3.999 4.320 -0.293 0.000 0.207 113 K C 2.204 178.710 176.600 -0.157 0.000 1.048 113 K CA 1.715 57.948 56.287 -0.089 0.000 0.930 113 K CB -0.366 32.108 32.500 -0.044 0.000 0.716 113 K HN 0.198 nan 8.250 nan 0.000 0.444 114 S N 0.520 116.137 115.700 -0.139 0.000 2.357 114 S HA -0.117 4.177 4.470 -0.293 0.000 0.221 114 S C 2.045 176.582 174.600 -0.106 0.000 1.031 114 S CA 1.126 59.238 58.200 -0.147 0.000 0.982 114 S CB -0.183 62.840 63.200 -0.294 0.000 0.853 114 S HN 0.315 nan 8.310 nan 0.000 0.458 115 S N 2.380 118.053 115.700 -0.045 0.000 2.374 115 S HA -0.230 4.065 4.470 -0.293 0.000 0.227 115 S C 1.965 176.397 174.600 -0.281 0.000 1.037 115 S CA 1.652 59.861 58.200 0.015 0.000 1.024 115 S CB -0.316 63.077 63.200 0.321 0.000 0.861 115 S HN 0.662 nan 8.310 nan 0.000 0.456 116 R N 0.602 120.828 120.500 -0.457 0.000 2.307 116 R HA 0.317 4.481 4.340 -0.293 0.000 0.199 116 R C 2.200 178.243 176.300 -0.429 0.000 1.000 116 R CA 0.883 56.627 56.100 -0.594 0.000 1.023 116 R CB -0.534 29.475 30.300 -0.485 0.000 0.908 116 R HN 0.362 nan 8.270 nan 0.000 0.473 117 A N 1.515 124.159 122.820 -0.293 0.000 1.902 117 A HA -0.089 4.055 4.320 -0.293 0.000 0.217 117 A C 1.106 178.566 177.584 -0.208 0.000 1.181 117 A CA 1.394 53.308 52.037 -0.204 0.000 0.623 117 A CB -0.133 18.783 19.000 -0.140 0.000 0.818 117 A HN 0.611 nan 8.150 nan 0.000 0.443 118 S N -3.805 111.751 115.700 -0.240 0.000 2.595 118 S HA 0.429 4.723 4.470 -0.293 0.000 0.270 118 S C -0.075 174.388 174.600 -0.229 0.000 1.145 118 S CA -0.277 57.798 58.200 -0.209 0.000 0.825 118 S CB 0.918 64.041 63.200 -0.129 0.000 1.107 118 S HN 0.187 nan 8.310 nan 0.000 0.461 119 K N 0.409 120.699 120.400 -0.182 0.000 2.211 119 K HA -0.055 4.089 4.320 -0.293 0.000 0.203 119 K C 0.854 177.404 176.600 -0.083 0.000 1.050 119 K CA 1.640 57.842 56.287 -0.142 0.000 0.945 119 K CB -0.262 32.188 32.500 -0.084 0.000 0.732 119 K HN 0.769 nan 8.250 nan 0.000 0.451 120 D N -0.114 120.242 120.400 -0.073 0.000 2.339 120 D HA -0.085 4.379 4.640 -0.293 0.000 0.217 120 D C 0.232 176.502 176.300 -0.050 0.000 1.050 120 D CA -0.113 53.858 54.000 -0.049 0.000 0.856 120 D CB -0.395 40.380 40.800 -0.041 0.000 0.922 120 D HN -0.054 nan 8.370 nan 0.000 0.518 121 N N 1.543 120.206 118.700 -0.062 0.000 2.454 121 N HA -0.002 4.563 4.740 -0.293 0.000 0.254 121 N C -1.629 173.860 175.510 -0.036 0.000 1.228 121 N CA -0.976 52.052 53.050 -0.037 0.000 0.900 121 N CB 1.632 40.095 38.487 -0.040 0.000 1.089 121 N HN -0.179 nan 8.380 nan 0.000 0.449 122 P HA -0.093 nan 4.420 nan 0.000 0.219 122 P C -0.015 177.034 177.300 -0.417 0.000 1.146 122 P CA 1.428 64.401 63.100 -0.212 0.000 0.808 122 P CB 0.013 31.565 31.700 -0.247 0.000 0.779 123 Y N -2.271 117.889 120.300 -0.235 0.000 2.485 123 Y HA 0.216 4.590 4.550 -0.294 0.000 0.260 123 Y C 2.225 178.108 175.900 -0.028 0.000 1.173 123 Y CA -0.357 57.509 58.100 -0.390 0.000 1.252 123 Y CB -0.234 37.955 38.460 -0.451 0.000 1.123 123 Y HN -0.258 nan 8.280 nan 0.000 0.524 124 R N 1.304 121.870 120.500 0.110 0.000 2.096 124 R HA -0.161 4.003 4.340 -0.293 0.000 0.240 124 R C 0.757 177.268 176.300 0.352 0.000 1.139 124 R CA 2.129 58.325 56.100 0.159 0.000 0.952 124 R CB -0.559 29.756 30.300 0.025 0.000 0.854 124 R HN 0.143 nan 8.270 nan 0.000 0.436 125 D N -0.596 119.945 120.400 0.234 0.000 2.323 125 D HA -0.056 4.409 4.640 -0.293 0.000 0.239 125 D C 0.408 176.774 176.300 0.110 0.000 1.129 125 D CA 0.282 54.394 54.000 0.188 0.000 0.865 125 D CB -0.024 40.825 40.800 0.082 0.000 0.913 125 D HN 0.281 nan 8.370 nan 0.000 0.517 126 Y N -0.594 119.664 120.300 -0.070 0.000 2.544 126 Y HA 0.038 4.412 4.550 -0.292 0.000 0.286 126 Y C 0.227 175.740 175.900 -0.645 0.000 1.141 126 Y CA 0.234 58.097 58.100 -0.395 0.000 1.299 126 Y CB -0.007 38.248 38.460 -0.343 0.000 1.030 126 Y HN -0.055 nan 8.280 nan 0.000 0.543 127 Y N -2.832 117.558 120.300 0.150 0.000 2.790 127 Y HA 0.465 4.839 4.550 -0.294 0.000 0.323 127 Y C -1.173 174.660 175.900 -0.111 0.000 1.230 127 Y CA -2.029 56.093 58.100 0.037 0.000 1.121 127 Y CB 0.676 39.299 38.460 0.271 0.000 1.328 127 Y HN -0.406 nan 8.280 nan 0.000 0.514 128 F N 0.762 120.880 119.950 0.280 0.000 2.361 128 F HA 0.347 4.697 4.527 -0.295 0.000 0.364 128 F C -1.194 174.718 175.800 0.187 0.000 1.117 128 F CA -0.898 57.283 58.000 0.301 0.000 1.071 128 F CB 0.438 39.627 39.000 0.316 0.000 1.188 128 F HN 0.221 nan 8.300 nan 0.000 0.464 129 W N 4.464 126.122 121.300 0.597 0.000 2.587 129 W HA 0.743 5.230 4.660 -0.289 0.000 0.324 129 W C -0.197 176.542 176.519 0.367 0.000 1.040 129 W CA -0.715 56.917 57.345 0.478 0.000 1.222 129 W CB 1.417 31.077 29.460 0.332 0.000 1.381 129 W HN 0.153 nan 8.180 nan 0.000 0.483 130 R N 1.474 122.254 120.500 0.467 0.000 2.739 130 R HA 0.289 4.454 4.340 -0.293 0.000 0.271 130 R C -1.061 175.315 176.300 0.127 0.000 1.010 130 R CA -1.036 55.170 56.100 0.176 0.000 0.897 130 R CB 1.577 31.779 30.300 -0.163 0.000 1.236 130 R HN 0.434 nan 8.270 nan 0.000 0.466 131 D N 0.288 120.725 120.400 0.062 0.000 2.304 131 D HA 0.266 4.730 4.640 -0.293 0.000 0.247 131 D C 0.643 176.898 176.300 -0.075 0.000 1.089 131 D CA 0.157 54.202 54.000 0.075 0.000 0.910 131 D CB 1.121 41.949 40.800 0.047 0.000 1.199 131 D HN 0.567 nan 8.370 nan 0.000 0.426 132 G N -0.151 108.652 108.800 0.006 0.000 2.667 132 G HA2 0.483 4.267 3.960 -0.293 0.000 0.250 132 G HA3 0.483 4.267 3.960 -0.293 0.000 0.250 132 G C -0.237 174.546 174.900 -0.195 0.000 1.212 132 G CA -0.275 44.659 45.100 -0.276 0.000 0.874 132 G HN 0.595 nan 8.290 nan 0.000 0.561 133 K N -1.526 118.734 120.400 -0.233 0.000 2.371 133 K HA 0.688 4.833 4.320 -0.293 0.000 0.251 133 K C 0.347 176.872 176.600 -0.124 0.000 0.934 133 K CA 0.535 56.731 56.287 -0.152 0.000 0.798 133 K CB 0.495 32.899 32.500 -0.159 0.000 1.204 133 K HN 2.146 nan 8.250 nan 0.000 0.427 134 D N -0.262 120.076 120.400 -0.103 0.000 2.701 134 D HA 0.197 4.662 4.640 -0.293 0.000 0.235 134 D C 1.838 177.982 176.300 -0.260 0.000 1.155 134 D CA 2.394 56.324 54.000 -0.116 0.000 0.649 134 D CB -1.969 38.800 40.800 -0.053 0.000 1.050 134 D HN 2.499 nan 8.370 nan 0.000 0.425 135 G N -1.722 106.927 108.800 -0.252 0.000 2.184 135 G HA2 -0.235 3.549 3.960 -0.293 0.000 0.264 135 G HA3 -0.235 3.549 3.960 -0.293 0.000 0.264 135 G C 0.439 175.057 174.900 -0.470 0.000 0.975 135 G CA 1.390 46.272 45.100 -0.364 0.000 0.642 135 G HN 1.409 nan 8.290 nan 0.000 0.536 136 H N -0.170 118.863 119.070 -0.063 0.000 3.690 136 H HA 0.584 4.965 4.556 -0.292 0.000 0.330 136 H C 0.325 175.463 175.328 -0.316 0.000 1.693 136 H CA -0.455 55.533 56.048 -0.100 0.000 1.349 136 H CB 0.012 29.716 29.762 -0.096 0.000 1.539 136 H HN 0.269 nan 8.280 nan 0.000 0.757 137 E N 0.974 121.004 120.200 -0.283 0.000 2.409 137 E HA 0.061 4.235 4.350 -0.293 0.000 0.257 137 E C -1.608 174.535 176.600 -0.762 0.000 1.150 137 E CA -1.115 54.791 56.400 -0.824 0.000 0.942 137 E CB 0.059 29.486 29.700 -0.456 0.000 0.979 137 E HN 0.272 nan 8.360 nan 0.000 0.447 138 P HA -0.173 nan 4.420 nan 0.000 0.216 138 P C -0.462 176.466 177.300 -0.621 0.000 1.154 138 P CA 1.770 64.295 63.100 -0.959 0.000 0.865 138 P CB 0.172 30.895 31.700 -1.628 0.000 0.789 139 N N -3.369 114.979 118.700 -0.587 0.000 3.344 139 N HA 0.060 4.624 4.740 -0.293 0.000 0.296 139 N C -0.378 175.082 175.510 -0.083 0.000 1.571 139 N CA -0.792 52.102 53.050 -0.260 0.000 0.844 139 N CB -0.711 37.610 38.487 -0.276 0.000 1.718 139 N HN -0.254 nan 8.380 nan 0.000 0.589 140 N N -1.486 117.215 118.700 0.003 0.000 2.362 140 N HA 0.027 4.592 4.740 -0.293 0.000 0.204 140 N C -0.716 174.896 175.510 0.170 0.000 1.166 140 N CA -0.187 52.899 53.050 0.060 0.000 0.831 140 N CB -0.572 37.935 38.487 0.033 0.000 1.008 140 N HN 0.399 nan 8.380 nan 0.000 0.472 141 Y N 2.394 122.752 120.300 0.096 0.000 2.805 141 Y HA 0.114 4.491 4.550 -0.289 0.000 0.331 141 Y C -1.812 173.970 175.900 -0.196 0.000 1.241 141 Y CA -2.163 55.940 58.100 0.004 0.000 1.546 141 Y CB -0.138 38.332 38.460 0.017 0.000 1.248 141 Y HN 0.210 nan 8.280 nan 0.000 0.559 142 P HA 0.215 nan 4.420 nan 0.000 0.287 142 P C -0.805 176.063 177.300 -0.721 0.000 1.279 142 P CA -0.676 62.099 63.100 -0.541 0.000 0.867 142 P CB 2.201 33.439 31.700 -0.770 0.000 1.127 143 S N 0.676 116.071 115.700 -0.507 0.000 2.525 143 S HA 0.351 4.646 4.470 -0.293 0.000 0.290 143 S C 0.896 175.341 174.600 -0.258 0.000 1.152 143 S CA -0.551 57.409 58.200 -0.399 0.000 1.072 143 S CB -0.151 62.935 63.200 -0.189 0.000 1.027 143 S HN 0.221 nan 8.310 nan 0.000 0.500 144 F N 2.609 122.433 119.950 -0.210 0.000 2.250 144 F HA 0.033 4.398 4.527 -0.270 0.000 0.301 144 F C 1.058 177.006 175.800 0.246 0.000 1.077 144 F CA 1.075 59.077 58.000 0.004 0.000 1.348 144 F CB -0.110 38.646 39.000 -0.406 0.000 1.040 144 F HN 0.568 nan 8.300 nan 0.000 0.509 145 F N 0.208 120.258 119.950 0.167 0.000 2.684 145 F HA 0.531 4.875 4.527 -0.305 0.000 0.298 145 F C 0.900 176.718 175.800 0.030 0.000 1.120 145 F CA -0.528 57.510 58.000 0.063 0.000 1.332 145 F CB -0.350 38.713 39.000 0.104 0.000 0.986 145 F HN -0.099 nan 8.300 nan 0.000 0.524 146 G N -0.619 108.304 108.800 0.205 0.000 3.014 146 G HA2 0.463 4.248 3.960 -0.293 0.000 0.683 146 G HA3 0.463 4.248 3.960 -0.293 0.000 0.683 146 G C 0.154 175.100 174.900 0.078 0.000 1.271 146 G CA -0.381 44.793 45.100 0.123 0.000 0.843 146 G HN 0.898 nan 8.290 nan 0.000 0.612 147 G N 0.523 109.336 108.800 0.021 0.000 2.578 147 G HA2 0.164 3.949 3.960 -0.293 0.000 0.275 147 G HA3 0.164 3.949 3.960 -0.293 0.000 0.275 147 G C 0.939 175.810 174.900 -0.047 0.000 1.271 147 G CA 0.965 46.063 45.100 -0.003 0.000 0.941 147 G HN 2.393 nan 8.290 nan 0.000 0.564 148 S N -0.069 115.622 115.700 -0.013 0.000 2.585 148 S HA 0.543 4.837 4.470 -0.293 0.000 0.273 148 S C 1.451 175.934 174.600 -0.195 0.000 1.339 148 S CA 0.749 58.922 58.200 -0.044 0.000 1.028 148 S CB 1.090 64.329 63.200 0.066 0.000 0.906 148 S HN 2.080 nan 8.310 nan 0.000 0.528 149 A N 3.836 126.428 122.820 -0.381 0.000 2.278 149 A HA 0.268 4.412 4.320 -0.293 0.000 0.212 149 A C -0.289 176.667 177.584 -1.047 0.000 1.213 149 A CA -0.418 51.078 52.037 -0.901 0.000 0.840 149 A CB -0.255 18.345 19.000 -0.667 0.000 0.866 149 A HN 0.781 nan 8.150 nan 0.000 0.489 150 W N -0.600 120.528 121.300 -0.288 0.000 2.532 150 W HA 0.583 5.070 4.660 -0.287 0.000 0.321 150 W C -0.170 176.385 176.519 0.061 0.000 1.037 150 W CA -0.578 56.693 57.345 -0.124 0.000 1.220 150 W CB 1.170 30.536 29.460 -0.157 0.000 1.361 150 W HN 0.125 nan 8.180 nan 0.000 0.468 151 E N 3.365 123.619 120.200 0.089 0.000 2.176 151 E HA 0.269 4.443 4.350 -0.293 0.000 0.267 151 E C -0.924 175.573 176.600 -0.172 0.000 0.893 151 E CA -0.867 55.446 56.400 -0.145 0.000 0.761 151 E CB 1.142 30.442 29.700 -0.666 0.000 1.133 151 E HN 0.291 nan 8.360 nan 0.000 0.409 152 K N 3.248 123.513 120.400 -0.225 0.000 2.322 152 K HA 0.144 4.289 4.320 -0.293 0.000 0.283 152 K C -0.931 175.632 176.600 -0.061 0.000 1.042 152 K CA -0.398 55.564 56.287 -0.543 0.000 0.958 152 K CB 0.640 32.604 32.500 -0.893 0.000 0.984 152 K HN 0.445 nan 8.250 nan 0.000 0.473 153 D N 6.060 126.540 120.400 0.133 0.000 2.441 153 D HA 0.184 4.649 4.640 -0.293 0.000 0.231 153 D C -1.677 174.672 176.300 0.082 0.000 1.073 153 D CA -2.464 51.686 54.000 0.250 0.000 0.850 153 D CB 1.658 42.783 40.800 0.541 0.000 1.062 153 D HN 0.327 nan 8.370 nan 0.000 0.524 154 P HA -0.136 nan 4.420 nan 0.000 0.223 154 P C 1.436 178.727 177.300 -0.016 0.000 1.144 154 P CA 0.361 63.460 63.100 -0.001 0.000 0.783 154 P CB 0.544 32.247 31.700 0.004 0.000 0.771 155 V N 0.733 120.635 119.914 -0.020 0.000 2.407 155 V HA -0.161 3.783 4.120 -0.293 0.000 0.248 155 V C 2.529 178.563 176.094 -0.099 0.000 1.055 155 V CA 2.641 64.903 62.300 -0.064 0.000 1.049 155 V CB -1.580 30.187 31.823 -0.093 0.000 0.662 155 V HN 0.387 nan 8.190 nan 0.000 0.455 156 T N -5.224 109.262 114.554 -0.114 0.000 2.954 156 T HA 0.415 4.590 4.350 -0.293 0.000 0.252 156 T C 1.509 176.175 174.700 -0.057 0.000 0.983 156 T CA 0.979 63.001 62.100 -0.130 0.000 0.941 156 T CB 1.135 69.844 68.868 -0.263 0.000 1.141 156 T HN 0.880 nan 8.240 nan 0.000 0.500 157 G N 1.276 110.061 108.800 -0.025 0.000 2.175 157 G HA2 -0.219 3.565 3.960 -0.293 0.000 0.244 157 G HA3 -0.219 3.565 3.960 -0.293 0.000 0.244 157 G C -0.092 174.824 174.900 0.026 0.000 0.982 157 G CA 0.149 45.241 45.100 -0.012 0.000 0.641 157 G HN 0.691 nan 8.290 nan 0.000 0.527 158 Q N -0.955 118.916 119.800 0.118 0.000 2.180 158 Q HA 0.660 4.825 4.340 -0.293 0.000 0.241 158 Q C -0.758 175.485 176.000 0.405 0.000 0.970 158 Q CA -0.792 55.194 55.803 0.305 0.000 0.919 158 Q CB 1.056 30.038 28.738 0.406 0.000 1.222 158 Q HN 0.306 nan 8.270 nan 0.000 0.482 159 Y N 0.298 120.816 120.300 0.364 0.000 2.361 159 Y HA 0.280 4.654 4.550 -0.294 0.000 0.332 159 Y C -0.479 175.667 175.900 0.410 0.000 1.101 159 Y CA -0.861 57.431 58.100 0.320 0.000 1.137 159 Y CB 0.795 39.337 38.460 0.137 0.000 1.207 159 Y HN 0.436 nan 8.280 nan 0.000 0.463 160 Y N 1.031 121.494 120.300 0.272 0.000 2.446 160 Y HA 0.706 5.079 4.550 -0.294 0.000 0.338 160 Y C -1.213 174.725 175.900 0.064 0.000 1.055 160 Y CA -1.998 55.984 58.100 -0.197 0.000 1.101 160 Y CB 0.738 38.613 38.460 -0.976 0.000 1.221 160 Y HN 0.511 nan 8.280 nan 0.000 0.460 161 L N 4.466 125.691 121.223 0.004 0.000 2.326 161 L HA 0.455 4.619 4.340 -0.293 0.000 0.278 161 L C -0.909 175.868 176.870 -0.155 0.000 1.092 161 L CA -0.221 54.268 54.840 -0.586 0.000 0.810 161 L CB 0.187 41.695 42.059 -0.918 0.000 1.153 161 L HN 0.963 nan 8.230 nan 0.000 0.439 162 H N 2.384 121.218 119.070 -0.393 0.000 3.275 162 H HA 0.307 4.686 4.556 -0.295 0.000 0.326 162 H C -0.747 174.459 175.328 -0.205 0.000 1.096 162 H CA -0.664 55.274 56.048 -0.184 0.000 1.579 162 H CB -0.230 29.524 29.762 -0.012 0.000 1.834 162 H HN 0.473 nan 8.280 nan 0.000 0.510 163 Y N 2.096 122.201 120.300 -0.325 0.000 2.293 163 Y HA -0.016 4.356 4.550 -0.296 0.000 0.291 163 Y C 0.467 176.018 175.900 -0.582 0.000 1.137 163 Y CA 0.606 58.389 58.100 -0.527 0.000 1.202 163 Y CB -0.367 37.807 38.460 -0.477 0.000 0.990 163 Y HN 0.506 nan 8.280 nan 0.000 0.537 164 F N -1.203 118.734 119.950 -0.022 0.000 2.725 164 F HA 0.535 4.888 4.527 -0.290 0.000 0.215 164 F C 1.656 177.459 175.800 0.004 0.000 1.181 164 F CA -0.747 57.041 58.000 -0.352 0.000 0.982 164 F CB -0.913 37.663 39.000 -0.706 0.000 2.121 164 F HN -0.232 nan 8.300 nan 0.000 0.589 165 G N -0.120 108.865 108.800 0.309 0.000 2.559 165 G HA2 0.124 3.908 3.960 -0.293 0.000 0.235 165 G HA3 0.124 3.908 3.960 -0.293 0.000 0.235 165 G C 0.594 175.520 174.900 0.044 0.000 1.266 165 G CA -0.425 44.893 45.100 0.364 0.000 0.847 165 G HN 0.471 nan 8.290 nan 0.000 0.583 166 R N 0.002 120.381 120.500 -0.202 0.000 2.152 166 R HA -0.095 4.069 4.340 -0.293 0.000 0.232 166 R C 1.851 178.024 176.300 -0.212 0.000 1.117 166 R CA 1.302 57.030 56.100 -0.619 0.000 0.981 166 R CB 0.021 30.144 30.300 -0.296 0.000 0.870 166 R HN 0.631 nan 8.270 nan 0.000 0.451 167 Q N 0.117 119.869 119.800 -0.079 0.000 2.212 167 Q HA 0.068 4.233 4.340 -0.293 0.000 0.213 167 Q C -0.264 175.694 176.000 -0.069 0.000 0.874 167 Q CA 0.139 55.899 55.803 -0.072 0.000 0.965 167 Q CB 0.894 29.620 28.738 -0.019 0.000 1.074 167 Q HN 0.240 nan 8.270 nan 0.000 0.473 168 Q N 1.701 121.478 119.800 -0.038 0.000 2.928 168 Q HA 0.217 4.382 4.340 -0.293 0.000 0.353 168 Q C -2.508 173.535 176.000 0.073 0.000 0.870 168 Q CA -1.776 54.059 55.803 0.053 0.000 0.963 168 Q CB 1.255 30.027 28.738 0.057 0.000 1.419 168 Q HN 0.126 nan 8.270 nan 0.000 0.396 169 P HA -0.038 nan 4.420 nan 0.000 0.267 169 P C -0.597 176.878 177.300 0.292 0.000 1.205 169 P CA 0.085 63.147 63.100 -0.063 0.000 0.765 169 P CB 0.895 32.035 31.700 -0.933 0.000 0.828 170 D N 2.127 122.717 120.400 0.317 0.000 2.424 170 D HA 0.158 4.622 4.640 -0.293 0.000 0.244 170 D C 0.369 176.902 176.300 0.388 0.000 1.134 170 D CA 0.230 54.448 54.000 0.363 0.000 0.881 170 D CB 0.177 41.077 40.800 0.167 0.000 1.191 170 D HN 0.251 nan 8.370 nan 0.000 0.445 171 L N 2.598 123.976 121.223 0.258 0.000 2.371 171 L HA 0.175 4.339 4.340 -0.293 0.000 0.272 171 L C 0.750 177.572 176.870 -0.080 0.000 1.124 171 L CA -0.453 54.328 54.840 -0.098 0.000 0.816 171 L CB 0.476 42.448 42.059 -0.144 0.000 1.129 171 L HN 0.348 nan 8.230 nan 0.000 0.448 172 N N 1.948 120.356 118.700 -0.487 0.000 2.602 172 N HA 0.024 4.589 4.740 -0.293 0.000 0.238 172 N C 0.234 175.509 175.510 -0.391 0.000 1.084 172 N CA -0.153 52.504 53.050 -0.654 0.000 0.952 172 N CB 0.366 38.302 38.487 -0.919 0.000 1.244 172 N HN 0.468 nan 8.380 nan 0.000 0.512 173 W N 1.265 122.390 121.300 -0.292 0.000 2.721 173 W HA 0.036 4.520 4.660 -0.292 0.000 0.245 173 W C 1.082 177.259 176.519 -0.570 0.000 1.276 173 W CA -0.001 57.040 57.345 -0.507 0.000 1.342 173 W CB 0.368 29.519 29.460 -0.515 0.000 1.135 173 W HN 0.461 nan 8.180 nan 0.000 0.654 174 D N -1.219 119.183 120.400 0.003 0.000 2.347 174 D HA -0.024 4.441 4.640 -0.293 0.000 0.215 174 D C 0.308 176.582 176.300 -0.043 0.000 0.976 174 D CA 0.856 54.929 54.000 0.122 0.000 0.884 174 D CB -0.132 40.819 40.800 0.252 0.000 0.915 174 D HN -0.074 nan 8.370 nan 0.000 0.526 175 T N 2.062 116.483 114.554 -0.223 0.000 2.738 175 T HA 0.180 4.355 4.350 -0.293 0.000 0.298 175 T C -1.698 172.777 174.700 -0.375 0.000 0.962 175 T CA -1.526 60.411 62.100 -0.272 0.000 0.972 175 T CB 2.212 70.874 68.868 -0.344 0.000 0.928 175 T HN -0.151 nan 8.240 nan 0.000 0.474 176 P HA -0.148 nan 4.420 nan 0.000 0.216 176 P C 1.430 178.512 177.300 -0.363 0.000 1.157 176 P CA 1.220 64.172 63.100 -0.246 0.000 0.880 176 P CB 0.218 31.846 31.700 -0.121 0.000 0.791 177 K N -0.877 119.309 120.400 -0.357 0.000 2.147 177 K HA -0.101 4.044 4.320 -0.293 0.000 0.205 177 K C 1.980 178.149 176.600 -0.718 0.000 1.049 177 K CA 0.777 56.825 56.287 -0.399 0.000 0.936 177 K CB -0.725 31.624 32.500 -0.252 0.000 0.722 177 K HN 0.138 nan 8.250 nan 0.000 0.446 178 L N 1.561 122.160 121.223 -1.039 0.000 2.027 178 L HA -0.156 4.008 4.340 -0.293 0.000 0.206 178 L C 2.028 178.176 176.870 -1.203 0.000 1.074 178 L CA 1.637 55.580 54.840 -1.496 0.000 0.745 178 L CB -0.502 40.669 42.059 -1.479 0.000 0.898 178 L HN 0.165 nan 8.230 nan 0.000 0.433 179 R N -0.183 119.654 120.500 -1.105 0.000 2.091 179 R HA -0.172 3.993 4.340 -0.293 0.000 0.238 179 R C 2.003 177.467 176.300 -1.393 0.000 1.136 179 R CA 1.375 56.657 56.100 -1.362 0.000 0.959 179 R CB -0.264 29.434 30.300 -1.003 0.000 0.856 179 R HN 0.447 nan 8.270 nan 0.000 0.437 180 E N 0.835 120.553 120.200 -0.804 0.000 2.110 180 E HA -0.168 4.007 4.350 -0.293 0.000 0.193 180 E C 1.891 178.264 176.600 -0.377 0.000 0.988 180 E CA 1.032 57.165 56.400 -0.445 0.000 0.804 180 E CB -0.035 29.531 29.700 -0.224 0.000 0.745 180 E HN 0.420 nan 8.360 nan 0.000 0.458 181 E N 0.434 120.346 120.200 -0.480 0.000 2.106 181 E HA -0.101 4.074 4.350 -0.293 0.000 0.192 181 E C 2.370 178.829 176.600 -0.236 0.000 0.984 181 E CA 0.511 56.733 56.400 -0.296 0.000 0.806 181 E CB -0.091 29.344 29.700 -0.442 0.000 0.750 181 E HN 0.271 nan 8.360 nan 0.000 0.458 182 L N 0.163 121.083 121.223 -0.505 0.000 2.056 182 L HA -0.189 3.975 4.340 -0.293 0.000 0.207 182 L C 2.510 179.307 176.870 -0.122 0.000 1.078 182 L CA 1.012 55.612 54.840 -0.400 0.000 0.749 182 L CB -0.613 41.012 42.059 -0.722 0.000 0.901 182 L HN 0.126 nan 8.230 nan 0.000 0.433 183 Y N 0.263 120.472 120.300 -0.151 0.000 2.181 183 Y HA -0.153 4.220 4.550 -0.295 0.000 0.288 183 Y C 2.706 178.600 175.900 -0.010 0.000 1.146 183 Y CA 0.511 58.577 58.100 -0.057 0.000 1.164 183 Y CB -1.301 37.132 38.460 -0.045 0.000 0.982 183 Y HN 0.107 nan 8.280 nan 0.000 0.515 184 A N -0.150 122.752 122.820 0.137 0.000 1.972 184 A HA -0.179 3.966 4.320 -0.293 0.000 0.219 184 A C 2.393 180.064 177.584 0.146 0.000 1.169 184 A CA 1.630 53.743 52.037 0.126 0.000 0.635 184 A CB -0.669 18.384 19.000 0.088 0.000 0.810 184 A HN 0.386 nan 8.150 nan 0.000 0.446 185 M N -0.110 119.564 119.600 0.123 0.000 2.132 185 M HA -0.055 4.250 4.480 -0.293 0.000 0.263 185 M C 1.920 178.389 176.300 0.282 0.000 1.065 185 M CA 1.638 57.034 55.300 0.160 0.000 1.122 185 M CB -0.794 31.837 32.600 0.052 0.000 1.365 185 M HN 0.435 nan 8.290 nan 0.000 0.411 186 L N -0.325 121.027 121.223 0.214 0.000 2.046 186 L HA -0.226 3.939 4.340 -0.293 0.000 0.208 186 L C 2.584 179.530 176.870 0.126 0.000 1.077 186 L CA 1.232 56.204 54.840 0.220 0.000 0.747 186 L CB -0.720 41.422 42.059 0.138 0.000 0.896 186 L HN 0.322 nan 8.230 nan 0.000 0.432 187 R N -0.708 119.838 120.500 0.078 0.000 2.120 187 R HA -0.190 3.974 4.340 -0.293 0.000 0.234 187 R C 2.270 178.614 176.300 0.073 0.000 1.123 187 R CA 1.482 57.600 56.100 0.029 0.000 0.975 187 R CB -0.514 29.881 30.300 0.158 0.000 0.866 187 R HN 0.224 nan 8.270 nan 0.000 0.446 188 F N 0.134 120.070 119.950 -0.023 0.000 2.095 188 F HA -0.237 4.113 4.527 -0.295 0.000 0.298 188 F C 1.501 177.155 175.800 -0.242 0.000 1.104 188 F CA 1.496 59.400 58.000 -0.160 0.000 1.232 188 F CB -0.211 38.628 39.000 -0.269 0.000 0.987 188 F HN -0.023 nan 8.300 nan 0.000 0.475 189 W N 0.189 121.553 121.300 0.107 0.000 2.453 189 W HA 0.031 4.524 4.660 -0.279 0.000 0.289 189 W C 2.229 178.746 176.519 -0.003 0.000 1.215 189 W CA 0.704 58.081 57.345 0.052 0.000 1.297 189 W CB -0.568 29.036 29.460 0.241 0.000 1.113 189 W HN -0.051 nan 8.180 nan 0.000 0.551 190 L N 0.065 121.345 121.223 0.095 0.000 2.141 190 L HA -0.201 3.963 4.340 -0.293 0.000 0.209 190 L C 1.749 178.625 176.870 0.010 0.000 1.094 190 L CA 1.070 55.847 54.840 -0.106 0.000 0.763 190 L CB -0.668 40.921 42.059 -0.783 0.000 0.908 190 L HN -0.083 nan 8.230 nan 0.000 0.437 191 D N 0.279 120.692 120.400 0.022 0.000 2.264 191 D HA -0.140 4.325 4.640 -0.293 0.000 0.208 191 D C 1.897 178.210 176.300 0.022 0.000 0.966 191 D CA 1.019 55.082 54.000 0.105 0.000 0.864 191 D CB 0.018 40.833 40.800 0.024 0.000 0.933 191 D HN 0.322 nan 8.370 nan 0.000 0.499 192 K N -0.627 119.757 120.400 -0.026 0.000 2.459 192 K HA 0.155 4.299 4.320 -0.293 0.000 0.193 192 K C 1.201 177.858 176.600 0.095 0.000 1.030 192 K CA 0.534 56.826 56.287 0.009 0.000 1.026 192 K CB 0.656 33.175 32.500 0.031 0.000 0.809 192 K HN 0.132 nan 8.250 nan 0.000 0.504 193 G N 0.863 109.741 108.800 0.129 0.000 2.179 193 G HA2 -0.215 3.570 3.960 -0.293 0.000 0.220 193 G HA3 -0.215 3.570 3.960 -0.293 0.000 0.220 193 G C 0.173 175.166 174.900 0.154 0.000 0.990 193 G CA -0.242 44.936 45.100 0.129 0.000 0.646 193 G HN 0.071 nan 8.290 nan 0.000 0.517 194 V N 1.411 121.456 119.914 0.218 0.000 2.720 194 V HA 0.199 4.143 4.120 -0.293 0.000 0.307 194 V C 1.652 177.889 176.094 0.238 0.000 1.071 194 V CA 1.544 63.994 62.300 0.249 0.000 1.199 194 V CB 1.413 33.438 31.823 0.338 0.000 0.900 194 V HN 0.371 nan 8.190 nan 0.000 0.494 195 S N 2.217 118.059 115.700 0.236 0.000 2.524 195 S HA 0.347 4.641 4.470 -0.293 0.000 0.216 195 S C 0.588 175.453 174.600 0.441 0.000 0.987 195 S CA 0.560 58.935 58.200 0.293 0.000 0.909 195 S CB 0.505 63.802 63.200 0.162 0.000 0.781 195 S HN 1.121 nan 8.310 nan 0.000 0.521 196 G N 0.705 109.741 108.800 0.393 0.000 2.673 196 G HA2 0.644 4.428 3.960 -0.293 0.000 0.292 196 G HA3 0.644 4.428 3.960 -0.293 0.000 0.292 196 G C -1.641 173.419 174.900 0.267 0.000 1.450 196 G CA -0.773 44.545 45.100 0.363 0.000 0.837 196 G HN 0.119 nan 8.290 nan 0.000 0.505 197 M N 1.288 120.979 119.600 0.152 0.000 2.326 197 M HA 0.473 4.778 4.480 -0.293 0.000 0.292 197 M C -0.548 175.677 176.300 -0.124 0.000 1.081 197 M CA -0.896 54.398 55.300 -0.009 0.000 0.919 197 M CB 2.962 35.519 32.600 -0.073 0.000 1.634 197 M HN 0.427 nan 8.290 nan 0.000 0.451 198 R N 2.997 123.353 120.500 -0.240 0.000 2.265 198 R HA 0.468 4.632 4.340 -0.293 0.000 0.328 198 R C -1.980 174.177 176.300 -0.238 0.000 0.969 198 R CA -0.232 55.707 56.100 -0.269 0.000 0.832 198 R CB 0.596 30.420 30.300 -0.793 0.000 1.139 198 R HN 0.557 nan 8.270 nan 0.000 0.457 199 F N 2.884 122.843 119.950 0.016 0.000 2.390 199 F HA 0.150 4.497 4.527 -0.301 0.000 0.361 199 F C 0.805 176.663 175.800 0.096 0.000 1.124 199 F CA -0.639 57.436 58.000 0.126 0.000 1.149 199 F CB 0.777 39.887 39.000 0.183 0.000 1.160 199 F HN 0.466 nan 8.300 nan 0.000 0.501 200 D N 1.894 122.448 120.400 0.256 0.000 2.458 200 D HA -0.038 4.427 4.640 -0.293 0.000 0.243 200 D C 0.818 177.220 176.300 0.170 0.000 1.146 200 D CA 0.741 54.858 54.000 0.196 0.000 0.877 200 D CB 0.703 41.664 40.800 0.268 0.000 1.176 200 D HN 0.653 nan 8.370 nan 0.000 0.461 201 T N 2.778 117.368 114.554 0.059 0.000 3.318 201 T HA -0.221 3.953 4.350 -0.293 0.000 0.413 201 T C 1.116 175.799 174.700 -0.028 0.000 0.771 201 T CA 0.691 62.832 62.100 0.070 0.000 2.056 201 T CB -1.118 67.853 68.868 0.171 0.000 1.684 201 T HN 0.362 nan 8.240 nan 0.000 0.610 202 V N 1.873 121.704 119.914 -0.139 0.000 2.913 202 V HA 0.130 4.074 4.120 -0.293 0.000 0.260 202 V C 2.330 178.050 176.094 -0.624 0.000 1.098 202 V CA 2.369 64.320 62.300 -0.582 0.000 1.121 202 V CB -0.682 31.033 31.823 -0.181 0.000 0.714 202 V HN 0.936 nan 8.190 nan 0.000 0.487 203 A N -0.451 122.249 122.820 -0.200 0.000 2.251 203 A HA 0.061 4.205 4.320 -0.293 0.000 0.209 203 A C 1.918 179.524 177.584 0.037 0.000 1.187 203 A CA 1.065 53.107 52.037 0.008 0.000 0.823 203 A CB -0.468 18.555 19.000 0.040 0.000 0.846 203 A HN 0.678 nan 8.150 nan 0.000 0.486 204 T N -4.781 109.792 114.554 0.032 0.000 3.092 204 T HA 0.142 4.316 4.350 -0.293 0.000 0.258 204 T C 1.202 176.095 174.700 0.321 0.000 1.031 204 T CA -0.116 62.142 62.100 0.264 0.000 0.925 204 T CB -0.545 68.614 68.868 0.485 0.000 1.036 204 T HN 0.263 nan 8.240 nan 0.000 0.544 205 Y N 2.539 122.872 120.300 0.054 0.000 2.165 205 Y HA 0.146 4.522 4.550 -0.290 0.000 0.286 205 Y C 1.797 177.730 175.900 0.055 0.000 1.155 205 Y CA -0.258 57.737 58.100 -0.174 0.000 1.164 205 Y CB -0.955 36.985 38.460 -0.866 0.000 0.978 205 Y HN 0.319 nan 8.280 nan 0.000 0.513 206 S N 0.887 116.755 115.700 0.281 0.000 2.465 206 S HA 0.371 4.666 4.470 -0.293 0.000 0.279 206 S C -0.278 174.475 174.600 0.254 0.000 1.201 206 S CA -0.721 57.670 58.200 0.318 0.000 1.053 206 S CB 0.221 63.508 63.200 0.145 0.000 0.953 206 S HN 0.000 nan 8.310 nan 0.000 0.488 207 K N 2.745 123.293 120.400 0.247 0.000 2.098 207 K HA 0.432 4.576 4.320 -0.293 0.000 0.258 207 K C -0.128 176.464 176.600 -0.013 0.000 0.973 207 K CA -0.321 56.019 56.287 0.089 0.000 0.898 207 K CB 1.075 33.454 32.500 -0.202 0.000 1.057 207 K HN 0.522 nan 8.250 nan 0.000 0.447 208 T N 4.692 119.233 114.554 -0.022 0.000 2.779 208 T HA 0.216 4.391 4.350 -0.293 0.000 0.296 208 T C -2.330 172.199 174.700 -0.284 0.000 0.938 208 T CA -1.197 60.872 62.100 -0.052 0.000 1.119 208 T CB 0.518 69.451 68.868 0.107 0.000 0.891 208 T HN 0.275 nan 8.240 nan 0.000 0.526 209 P HA 0.175 nan 4.420 nan 0.000 0.262 209 P C 1.112 178.315 177.300 -0.161 0.000 1.182 209 P CA 0.824 63.818 63.100 -0.176 0.000 0.761 209 P CB 0.275 31.945 31.700 -0.051 0.000 0.795 210 G N 2.924 111.625 108.800 -0.165 0.000 2.234 210 G HA2 -0.343 3.441 3.960 -0.293 0.000 0.260 210 G HA3 -0.343 3.441 3.960 -0.293 0.000 0.260 210 G C 0.416 175.356 174.900 0.066 0.000 0.987 210 G CA -0.134 44.951 45.100 -0.025 0.000 0.625 210 G HN 0.449 nan 8.290 nan 0.000 0.532 211 F N 0.290 120.267 119.950 0.046 0.000 2.943 211 F HA -0.133 4.217 4.527 -0.295 0.000 0.258 211 F C -0.635 175.108 175.800 -0.095 0.000 0.995 211 F CA 0.511 58.501 58.000 -0.017 0.000 0.896 211 F CB -1.782 37.199 39.000 -0.031 0.000 0.821 211 F HN 0.390 nan 8.300 nan 0.000 0.828 212 P HA 0.092 nan 4.420 nan 0.000 0.274 212 P C 0.253 177.596 177.300 0.071 0.000 1.246 212 P CA -0.264 62.878 63.100 0.069 0.000 0.795 212 P CB 0.888 32.631 31.700 0.072 0.000 1.006 213 D N 0.383 120.809 120.400 0.044 0.000 2.400 213 D HA 0.121 4.585 4.640 -0.293 0.000 0.238 213 D C 0.457 176.845 176.300 0.146 0.000 1.157 213 D CA 0.259 54.301 54.000 0.070 0.000 0.889 213 D CB 0.449 41.269 40.800 0.034 0.000 1.199 213 D HN 0.234 nan 8.370 nan 0.000 0.436 214 L N 1.288 122.631 121.223 0.201 0.000 2.371 214 L HA 0.161 4.325 4.340 -0.293 0.000 0.272 214 L C 1.437 178.360 176.870 0.089 0.000 1.124 214 L CA -0.569 54.375 54.840 0.173 0.000 0.816 214 L CB 0.808 42.969 42.059 0.170 0.000 1.129 214 L HN 0.437 nan 8.230 nan 0.000 0.448 215 T N -0.714 113.878 114.554 0.063 0.000 2.813 215 T HA 0.144 4.318 4.350 -0.293 0.000 0.297 215 T C -1.804 172.911 174.700 0.024 0.000 1.036 215 T CA -1.388 60.734 62.100 0.036 0.000 1.044 215 T CB 0.947 69.830 68.868 0.026 0.000 0.993 215 T HN 0.366 nan 8.240 nan 0.000 0.535 216 P HA -0.055 nan 4.420 nan 0.000 0.216 216 P C 1.879 179.180 177.300 0.002 0.000 1.153 216 P CA 2.151 65.255 63.100 0.007 0.000 0.858 216 P CB -0.307 31.394 31.700 0.001 0.000 0.789 217 E N 0.268 120.466 120.200 -0.003 0.000 2.031 217 E HA -0.273 3.901 4.350 -0.293 0.000 0.193 217 E C 2.000 178.587 176.600 -0.020 0.000 0.994 217 E CA 1.577 57.968 56.400 -0.014 0.000 0.800 217 E CB -1.733 27.958 29.700 -0.016 0.000 0.752 217 E HN 0.432 nan 8.360 nan 0.000 0.447 218 Q N -0.896 118.897 119.800 -0.013 0.000 2.135 218 Q HA -0.114 4.050 4.340 -0.293 0.000 0.204 218 Q C 2.447 178.432 176.000 -0.025 0.000 0.981 218 Q CA 1.637 57.423 55.803 -0.028 0.000 0.856 218 Q CB -0.187 28.550 28.738 -0.001 0.000 0.902 218 Q HN 0.403 nan 8.270 nan 0.000 0.425 219 M N 0.671 120.276 119.600 0.008 0.000 2.202 219 M HA -0.167 4.137 4.480 -0.293 0.000 0.262 219 M C 1.757 178.102 176.300 0.075 0.000 1.063 219 M CA 1.609 56.931 55.300 0.037 0.000 1.097 219 M CB -0.562 32.052 32.600 0.023 0.000 1.382 219 M HN 0.145 nan 8.290 nan 0.000 0.413 220 K N -0.288 120.123 120.400 0.019 0.000 2.097 220 K HA -0.094 4.050 4.320 -0.293 0.000 0.205 220 K C 1.095 177.658 176.600 -0.061 0.000 1.050 220 K CA 0.923 57.210 56.287 0.001 0.000 0.938 220 K CB -0.151 32.333 32.500 -0.027 0.000 0.718 220 K HN 0.393 nan 8.250 nan 0.000 0.442 221 N N 0.348 118.976 118.700 -0.120 0.000 2.757 221 N HA 0.069 4.634 4.740 -0.293 0.000 0.296 221 N C 0.382 175.679 175.510 -0.354 0.000 1.874 221 N CA -0.232 52.663 53.050 -0.259 0.000 0.885 221 N CB 0.331 38.703 38.487 -0.192 0.000 1.242 221 N HN 0.016 nan 8.380 nan 0.000 0.488 222 F N 0.224 119.934 119.950 -0.400 0.000 2.269 222 F HA 0.140 4.493 4.527 -0.290 0.000 0.301 222 F C 2.041 177.263 175.800 -0.962 0.000 1.082 222 F CA 0.735 58.292 58.000 -0.738 0.000 1.360 222 F CB -0.522 37.931 39.000 -0.913 0.000 1.041 222 F HN 0.144 nan 8.300 nan 0.000 0.512 223 A N 0.590 122.771 122.820 -1.065 0.000 1.940 223 A HA -0.237 3.908 4.320 -0.293 0.000 0.219 223 A C 2.371 179.812 177.584 -0.239 0.000 1.176 223 A CA 1.837 53.591 52.037 -0.471 0.000 0.631 223 A CB -0.979 17.945 19.000 -0.127 0.000 0.814 223 A HN 0.628 nan 8.150 nan 0.000 0.446 224 E N -0.281 119.753 120.200 -0.277 0.000 2.107 224 E HA -0.027 4.148 4.350 -0.293 0.000 0.191 224 E C 2.107 178.644 176.600 -0.105 0.000 0.982 224 E CA 0.822 57.129 56.400 -0.156 0.000 0.809 224 E CB -0.244 29.367 29.700 -0.148 0.000 0.756 224 E HN 0.521 nan 8.360 nan 0.000 0.459 225 A N 0.468 123.184 122.820 -0.173 0.000 1.933 225 A HA -0.173 3.972 4.320 -0.293 0.000 0.218 225 A C 1.699 179.305 177.584 0.037 0.000 1.175 225 A CA 1.168 53.154 52.037 -0.084 0.000 0.628 225 A CB -0.799 18.123 19.000 -0.131 0.000 0.814 225 A HN 0.406 nan 8.150 nan 0.000 0.444 226 Y N 1.170 121.367 120.300 -0.171 0.000 2.639 226 Y HA -0.064 4.307 4.550 -0.297 0.000 0.297 226 Y C 2.564 178.467 175.900 0.004 0.000 1.151 226 Y CA 1.010 58.991 58.100 -0.199 0.000 1.335 226 Y CB -1.317 36.813 38.460 -0.549 0.000 0.994 226 Y HN 0.518 nan 8.280 nan 0.000 0.548 227 T N -3.838 110.811 114.554 0.158 0.000 3.086 227 T HA 0.042 4.217 4.350 -0.293 0.000 0.250 227 T C 0.941 175.714 174.700 0.123 0.000 1.074 227 T CA 0.022 62.209 62.100 0.145 0.000 0.988 227 T CB 0.065 69.000 68.868 0.112 0.000 0.988 227 T HN 0.008 nan 8.240 nan 0.000 0.530 228 Q N 1.769 121.635 119.800 0.111 0.000 2.242 228 Q HA 0.342 4.507 4.340 -0.293 0.000 0.246 228 Q C 0.843 176.888 176.000 0.076 0.000 0.883 228 Q CA -0.290 55.564 55.803 0.085 0.000 0.984 228 Q CB 0.247 29.028 28.738 0.072 0.000 1.096 228 Q HN 0.643 nan 8.270 nan 0.000 0.452 229 G N 2.738 111.587 108.800 0.082 0.000 2.380 229 G HA2 0.131 3.916 3.960 -0.293 0.000 0.242 229 G HA3 0.131 3.916 3.960 -0.293 0.000 0.242 229 G C -1.325 173.574 174.900 -0.001 0.000 1.298 229 G CA -0.686 44.453 45.100 0.065 0.000 0.878 229 G HN 0.076 nan 8.290 nan 0.000 0.542 230 P HA -0.061 nan 4.420 nan 0.000 0.226 230 P C 0.632 177.860 177.300 -0.119 0.000 1.153 230 P CA 0.723 63.797 63.100 -0.042 0.000 0.777 230 P CB 0.493 32.180 31.700 -0.021 0.000 0.794 231 N N -0.679 117.899 118.700 -0.204 0.000 2.214 231 N HA 0.046 4.610 4.740 -0.293 0.000 0.214 231 N C 1.470 176.603 175.510 -0.629 0.000 1.132 231 N CA -0.244 52.511 53.050 -0.492 0.000 0.856 231 N CB -0.006 38.016 38.487 -0.775 0.000 1.020 231 N HN 0.047 nan 8.380 nan 0.000 0.509 232 L N 1.723 122.741 121.223 -0.342 0.000 1.956 232 L HA -0.201 3.963 4.340 -0.293 0.000 0.216 232 L C 2.000 178.610 176.870 -0.433 0.000 1.073 232 L CA 2.060 56.691 54.840 -0.350 0.000 0.762 232 L CB -0.756 41.039 42.059 -0.440 0.000 0.889 232 L HN 0.271 nan 8.230 nan 0.000 0.433 233 H N -0.803 118.123 119.070 -0.240 0.000 2.495 233 H HA -0.062 4.317 4.556 -0.295 0.000 0.287 233 H C 2.327 177.576 175.328 -0.132 0.000 1.033 233 H CA 1.232 57.139 56.048 -0.234 0.000 1.307 233 H CB -0.113 29.481 29.762 -0.281 0.000 1.401 233 H HN 0.420 nan 8.280 nan 0.000 0.555 234 R N 0.430 120.876 120.500 -0.090 0.000 2.075 234 R HA -0.152 4.012 4.340 -0.293 0.000 0.232 234 R C 1.537 177.903 176.300 0.111 0.000 1.126 234 R CA 1.203 57.272 56.100 -0.052 0.000 0.963 234 R CB -0.086 30.105 30.300 -0.181 0.000 0.858 234 R HN 0.169 nan 8.270 nan 0.000 0.435 235 Y N 0.924 121.284 120.300 0.101 0.000 2.242 235 Y HA -0.095 4.278 4.550 -0.295 0.000 0.291 235 Y C 2.180 178.201 175.900 0.203 0.000 1.137 235 Y CA 0.671 58.896 58.100 0.209 0.000 1.181 235 Y CB -0.563 37.994 38.460 0.162 0.000 0.989 235 Y HN 0.038 nan 8.280 nan 0.000 0.527 236 L N -0.553 120.802 121.223 0.220 0.000 2.093 236 L HA -0.230 3.934 4.340 -0.293 0.000 0.208 236 L C 2.303 179.279 176.870 0.177 0.000 1.085 236 L CA 1.329 56.265 54.840 0.160 0.000 0.755 236 L CB -0.621 41.461 42.059 0.037 0.000 0.904 236 L HN 0.231 nan 8.230 nan 0.000 0.435 237 Q N -0.291 119.590 119.800 0.134 0.000 2.119 237 Q HA -0.242 3.922 4.340 -0.293 0.000 0.201 237 Q C 2.102 178.185 176.000 0.138 0.000 0.972 237 Q CA 1.449 57.309 55.803 0.096 0.000 0.847 237 Q CB -0.009 28.753 28.738 0.039 0.000 0.903 237 Q HN 0.478 nan 8.270 nan 0.000 0.433 238 E N 0.778 121.088 120.200 0.184 0.000 2.072 238 E HA -0.205 3.969 4.350 -0.293 0.000 0.191 238 E C 2.026 178.617 176.600 -0.015 0.000 0.985 238 E CA 0.819 57.311 56.400 0.153 0.000 0.801 238 E CB -0.034 29.843 29.700 0.295 0.000 0.750 238 E HN 0.300 nan 8.360 nan 0.000 0.452 239 M N -0.189 119.442 119.600 0.052 0.000 2.108 239 M HA -0.234 4.071 4.480 -0.293 0.000 0.261 239 M C 2.149 178.454 176.300 0.009 0.000 1.066 239 M CA 2.141 57.337 55.300 -0.172 0.000 1.107 239 M CB -0.253 32.563 32.600 0.359 0.000 1.356 239 M HN 0.255 nan 8.290 nan 0.000 0.406 240 H N -0.308 118.837 119.070 0.126 0.000 2.326 240 H HA -0.151 4.228 4.556 -0.294 0.000 0.301 240 H C 2.145 177.496 175.328 0.039 0.000 1.081 240 H CA 2.046 58.221 56.048 0.211 0.000 1.334 240 H CB 0.048 29.898 29.762 0.146 0.000 1.385 240 H HN 0.440 nan 8.280 nan 0.000 0.504 241 E N 0.840 121.163 120.200 0.206 0.000 2.077 241 E HA -0.167 4.008 4.350 -0.293 0.000 0.193 241 E C 1.653 178.229 176.600 -0.038 0.000 0.989 241 E CA 1.178 57.629 56.400 0.084 0.000 0.800 241 E CB 0.103 29.842 29.700 0.065 0.000 0.746 241 E HN 0.540 nan 8.360 nan 0.000 0.452 242 K N -0.344 120.001 120.400 -0.093 0.000 2.361 242 K HA 0.032 4.176 4.320 -0.293 0.000 0.196 242 K C 1.837 178.442 176.600 0.008 0.000 1.039 242 K CA 0.399 56.658 56.287 -0.047 0.000 1.001 242 K CB 0.820 33.202 32.500 -0.196 0.000 0.795 242 K HN 0.009 nan 8.250 nan 0.000 0.495 243 V N -0.500 119.310 119.914 -0.174 0.000 3.430 243 V HA -0.018 3.927 4.120 -0.293 0.000 0.211 243 V C 1.406 177.386 176.094 -0.190 0.000 1.173 243 V CA 0.339 62.519 62.300 -0.200 0.000 1.310 243 V CB -0.476 30.977 31.823 -0.616 0.000 1.361 243 V HN -0.020 nan 8.190 nan 0.000 0.512 244 F N 1.475 121.428 119.950 0.004 0.000 2.307 244 F HA -0.158 4.197 4.527 -0.287 0.000 0.301 244 F C 2.037 177.746 175.800 -0.152 0.000 1.076 244 F CA 1.744 59.701 58.000 -0.072 0.000 1.383 244 F CB -0.670 38.145 39.000 -0.308 0.000 1.055 244 F HN 0.283 nan 8.300 nan 0.000 0.526 245 D N -1.225 119.073 120.400 -0.169 0.000 2.264 245 D HA -0.144 4.320 4.640 -0.293 0.000 0.208 245 D C 1.767 177.932 176.300 -0.225 0.000 0.966 245 D CA 1.040 54.937 54.000 -0.172 0.000 0.864 245 D CB -0.103 40.552 40.800 -0.242 0.000 0.933 245 D HN 0.266 nan 8.370 nan 0.000 0.499 246 H N -1.687 117.422 119.070 0.065 0.000 2.551 246 H HA 0.167 4.547 4.556 -0.292 0.000 0.271 246 H C -0.272 174.858 175.328 -0.330 0.000 0.984 246 H CA 0.251 56.224 56.048 -0.125 0.000 1.164 246 H CB 0.076 29.708 29.762 -0.217 0.000 1.437 246 H HN 0.212 nan 8.280 nan 0.000 0.550 247 Y N -0.404 119.985 120.300 0.147 0.000 2.698 247 Y HA 0.254 4.630 4.550 -0.290 0.000 0.332 247 Y C 0.155 176.174 175.900 0.199 0.000 1.119 247 Y CA -1.259 56.945 58.100 0.174 0.000 1.109 247 Y CB 1.274 39.849 38.460 0.191 0.000 1.308 247 Y HN -0.173 nan 8.280 nan 0.000 0.499 248 D N 0.538 121.182 120.400 0.407 0.000 2.980 248 D HA 0.518 4.982 4.640 -0.293 0.000 0.333 248 D C -1.135 175.416 176.300 0.418 0.000 1.356 248 D CA 0.005 54.219 54.000 0.356 0.000 0.847 248 D CB -0.221 40.748 40.800 0.283 0.000 1.122 248 D HN 0.633 nan 8.370 nan 0.000 0.475 249 A N 0.038 123.117 122.820 0.431 0.000 2.325 249 A HA 0.656 4.801 4.320 -0.293 0.000 0.333 249 A C -0.526 177.226 177.584 0.280 0.000 1.155 249 A CA -0.746 51.540 52.037 0.414 0.000 0.814 249 A CB 1.635 20.882 19.000 0.412 0.000 1.206 249 A HN 0.204 nan 8.150 nan 0.000 0.482 250 V N 1.958 122.000 119.914 0.213 0.000 2.607 250 V HA 0.658 4.602 4.120 -0.293 0.000 0.289 250 V C 0.338 176.314 176.094 -0.198 0.000 1.053 250 V CA 0.519 62.689 62.300 -0.216 0.000 0.996 250 V CB 1.518 32.995 31.823 -0.576 0.000 0.995 250 V HN 1.198 nan 8.190 nan 0.000 0.476 251 T N 4.139 118.476 114.554 -0.361 0.000 2.829 251 T HA 0.842 5.017 4.350 -0.293 0.000 0.280 251 T C -0.503 174.066 174.700 -0.217 0.000 0.999 251 T CA -0.214 61.748 62.100 -0.230 0.000 0.983 251 T CB 1.585 70.203 68.868 -0.416 0.000 0.968 251 T HN 1.383 nan 8.240 nan 0.000 0.446 252 A N 2.149 124.941 122.820 -0.046 0.000 2.353 252 A HA 0.847 4.991 4.320 -0.293 0.000 0.299 252 A C 0.218 177.884 177.584 0.137 0.000 1.089 252 A CA -0.771 51.198 52.037 -0.114 0.000 0.736 252 A CB 1.104 19.937 19.000 -0.278 0.000 1.195 252 A HN 1.303 nan 8.150 nan 0.000 0.447 253 G N 0.881 109.734 108.800 0.088 0.000 2.356 253 G HA2 0.501 4.285 3.960 -0.293 0.000 0.322 253 G HA3 0.501 4.285 3.960 -0.293 0.000 0.322 253 G C -0.307 174.713 174.900 0.200 0.000 1.125 253 G CA -0.359 44.839 45.100 0.162 0.000 0.885 253 G HN 0.767 nan 8.290 nan 0.000 0.467 254 E N 3.055 123.368 120.200 0.188 0.000 1.893 254 E HA 0.122 4.297 4.350 -0.293 0.000 0.269 254 E C 0.018 176.724 176.600 0.176 0.000 1.129 254 E CA -0.391 56.147 56.400 0.231 0.000 0.904 254 E CB 0.164 29.919 29.700 0.090 0.000 1.077 254 E HN 0.391 nan 8.360 nan 0.000 0.407 255 I N 6.143 126.799 120.570 0.144 0.000 2.204 255 I HA 0.103 4.097 4.170 -0.293 0.000 0.291 255 I C -0.048 176.135 176.117 0.110 0.000 1.153 255 I CA -0.349 60.889 61.300 -0.103 0.000 1.546 255 I CB -0.543 37.189 38.000 -0.448 0.000 1.490 255 I HN 0.423 nan 8.210 nan 0.000 0.697 256 F N 3.403 123.330 119.950 -0.038 0.000 2.427 256 F HA 0.540 4.876 4.527 -0.318 0.000 0.352 256 F C 1.344 177.098 175.800 -0.078 0.000 1.100 256 F CA 0.623 58.534 58.000 -0.148 0.000 1.191 256 F CB 1.084 39.808 39.000 -0.459 0.000 1.128 256 F HN 0.533 nan 8.300 nan 0.000 0.533 257 G N 3.404 111.829 108.800 -0.625 0.000 2.225 257 G HA2 -0.183 3.601 3.960 -0.293 0.000 0.254 257 G HA3 -0.183 3.601 3.960 -0.293 0.000 0.254 257 G C 0.131 174.923 174.900 -0.180 0.000 0.988 257 G CA -0.084 44.791 45.100 -0.374 0.000 0.625 257 G HN 1.210 nan 8.290 nan 0.000 0.527 258 A N 0.970 123.717 122.820 -0.122 0.000 2.354 258 A HA 0.700 4.844 4.320 -0.293 0.000 0.269 258 A C -1.728 175.824 177.584 -0.054 0.000 1.109 258 A CA -0.858 51.150 52.037 -0.049 0.000 0.800 258 A CB 0.304 19.281 19.000 -0.037 0.000 1.045 258 A HN 0.169 nan 8.150 nan 0.000 0.489 259 P HA 0.064 nan 4.420 nan 0.000 0.267 259 P C 0.961 178.258 177.300 -0.005 0.000 1.205 259 P CA -0.395 62.694 63.100 -0.018 0.000 0.765 259 P CB 0.521 32.222 31.700 0.002 0.000 0.828 260 L N 4.501 125.709 121.223 -0.026 0.000 2.089 260 L HA -0.249 3.916 4.340 -0.293 0.000 0.213 260 L C 1.843 178.715 176.870 0.004 0.000 1.079 260 L CA 2.026 56.852 54.840 -0.025 0.000 0.758 260 L CB -1.073 40.961 42.059 -0.042 0.000 0.891 260 L HN 0.453 nan 8.230 nan 0.000 0.433 261 N N -0.812 117.895 118.700 0.011 0.000 2.519 261 N HA -0.234 4.330 4.740 -0.293 0.000 0.186 261 N C 1.457 176.998 175.510 0.051 0.000 1.062 261 N CA 1.391 54.454 53.050 0.022 0.000 0.910 261 N CB -0.394 38.102 38.487 0.013 0.000 0.958 261 N HN 0.651 nan 8.380 nan 0.000 0.445 262 Q N -0.171 119.684 119.800 0.091 0.000 2.356 262 Q HA 0.191 4.355 4.340 -0.293 0.000 0.205 262 Q C 1.821 177.998 176.000 0.295 0.000 0.901 262 Q CA -0.107 55.799 55.803 0.171 0.000 0.938 262 Q CB 0.557 29.437 28.738 0.236 0.000 1.081 262 Q HN 0.144 nan 8.270 nan 0.000 0.517 263 V N 1.686 121.720 119.914 0.199 0.000 2.392 263 V HA -0.205 3.739 4.120 -0.293 0.000 0.249 263 V C -0.882 175.365 176.094 0.255 0.000 1.059 263 V CA 1.911 64.332 62.300 0.203 0.000 1.051 263 V CB -1.358 30.481 31.823 0.026 0.000 0.658 263 V HN 0.253 nan 8.190 nan 0.000 0.455 264 P HA -0.143 nan 4.420 nan 0.000 0.219 264 P C 1.814 179.143 177.300 0.048 0.000 1.146 264 P CA 1.300 64.454 63.100 0.090 0.000 0.808 264 P CB -0.099 31.631 31.700 0.049 0.000 0.779 265 L N -3.048 118.165 121.223 -0.017 0.000 2.191 265 L HA -0.147 4.017 4.340 -0.293 0.000 0.212 265 L C 1.955 178.633 176.870 -0.321 0.000 1.103 265 L CA 1.346 55.971 54.840 -0.359 0.000 0.769 265 L CB -0.777 40.786 42.059 -0.826 0.000 0.908 265 L HN -0.026 nan 8.230 nan 0.000 0.438 266 F N -0.285 119.653 119.950 -0.021 0.000 2.387 266 F HA 0.017 4.379 4.527 -0.275 0.000 0.294 266 F C 2.059 177.864 175.800 0.009 0.000 1.093 266 F CA 0.749 58.785 58.000 0.058 0.000 1.420 266 F CB -0.050 38.994 39.000 0.073 0.000 1.086 266 F HN -0.002 nan 8.300 nan 0.000 0.531 267 I N -4.117 116.574 120.570 0.202 0.000 4.227 267 I HA 0.203 4.198 4.170 -0.293 0.000 0.334 267 I C 0.261 176.459 176.117 0.135 0.000 1.341 267 I CA -0.225 61.159 61.300 0.140 0.000 1.123 267 I CB -0.109 37.970 38.000 0.132 0.000 1.097 267 I HN -0.216 nan 8.210 nan 0.000 0.399 268 D N 3.188 123.648 120.400 0.100 0.000 2.451 268 D HA -0.056 4.409 4.640 -0.293 0.000 0.254 268 D C 1.522 177.871 176.300 0.081 0.000 1.204 268 D CA 0.844 54.908 54.000 0.108 0.000 0.896 268 D CB 1.413 42.233 40.800 0.033 0.000 1.136 268 D HN 0.434 nan 8.370 nan 0.000 0.499 269 S N 4.556 120.348 115.700 0.154 0.000 2.402 269 S HA -0.235 4.059 4.470 -0.293 0.000 0.233 269 S C 1.676 176.285 174.600 0.015 0.000 1.030 269 S CA 0.783 59.059 58.200 0.127 0.000 1.003 269 S CB -0.103 63.227 63.200 0.217 0.000 0.813 269 S HN 0.588 nan 8.310 nan 0.000 0.477 270 R N 0.972 121.427 120.500 -0.075 0.000 2.189 270 R HA 0.148 4.313 4.340 -0.293 0.000 0.223 270 R C 2.449 178.668 176.300 -0.135 0.000 1.092 270 R CA 1.062 57.069 56.100 -0.155 0.000 0.989 270 R CB -0.233 29.882 30.300 -0.309 0.000 0.876 270 R HN 0.457 nan 8.270 nan 0.000 0.457 271 R N 0.854 121.283 120.500 -0.120 0.000 2.275 271 R HA 0.052 4.217 4.340 -0.293 0.000 0.199 271 R C 0.046 176.242 176.300 -0.173 0.000 0.989 271 R CA 0.154 56.174 56.100 -0.133 0.000 1.016 271 R CB 0.075 30.298 30.300 -0.130 0.000 0.918 271 R HN 0.051 nan 8.270 nan 0.000 0.473 272 K N 0.770 121.039 120.400 -0.219 0.000 3.419 272 K HA -0.264 3.881 4.320 -0.293 0.000 0.272 272 K C -0.280 176.039 176.600 -0.468 0.000 0.973 272 K CA 0.746 56.715 56.287 -0.530 0.000 0.749 272 K CB -0.875 31.242 32.500 -0.637 0.000 1.403 272 K HN 0.447 nan 8.250 nan 0.000 0.456 273 E N -0.309 119.827 120.200 -0.106 0.000 2.933 273 E HA 0.320 4.494 4.350 -0.293 0.000 0.246 273 E C 0.325 177.009 176.600 0.140 0.000 1.066 273 E CA -0.440 55.993 56.400 0.056 0.000 0.984 273 E CB 0.410 30.123 29.700 0.022 0.000 2.860 273 E HN 0.138 nan 8.360 nan 0.000 0.586 274 L N 1.319 122.578 121.223 0.060 0.000 2.313 274 L HA 0.302 4.467 4.340 -0.293 0.000 0.268 274 L C 0.399 177.251 176.870 -0.030 0.000 1.010 274 L CA -0.691 54.132 54.840 -0.028 0.000 0.814 274 L CB 1.223 43.262 42.059 -0.034 0.000 1.304 274 L HN 0.209 nan 8.230 nan 0.000 0.441 275 D N 0.421 120.716 120.400 -0.174 0.000 2.197 275 D HA 0.145 4.609 4.640 -0.293 0.000 0.212 275 D C 0.294 176.462 176.300 -0.219 0.000 0.963 275 D CA 1.408 55.235 54.000 -0.288 0.000 0.864 275 D CB 0.443 40.736 40.800 -0.844 0.000 1.009 275 D HN 0.341 nan 8.370 nan 0.000 0.479 276 M N 0.021 119.456 119.600 -0.275 0.000 2.644 276 M HA 0.600 4.905 4.480 -0.293 0.000 0.304 276 M C -0.979 175.182 176.300 -0.231 0.000 1.215 276 M CA -0.929 54.262 55.300 -0.181 0.000 0.871 276 M CB 2.961 35.394 32.600 -0.279 0.000 1.740 276 M HN -0.243 nan 8.290 nan 0.000 0.464 277 A N 1.398 124.068 122.820 -0.250 0.000 2.342 277 A HA 0.840 4.985 4.320 -0.293 0.000 0.323 277 A C -1.614 175.749 177.584 -0.368 0.000 1.125 277 A CA -0.451 51.440 52.037 -0.243 0.000 0.785 277 A CB 0.572 19.489 19.000 -0.137 0.000 1.221 277 A HN 0.665 nan 8.150 nan 0.000 0.463 278 F N 2.164 121.985 119.950 -0.215 0.000 2.332 278 F HA 0.434 5.007 4.527 0.077 0.000 0.368 278 F C 1.140 176.802 175.800 -0.231 0.000 1.110 278 F CA 0.039 57.874 58.000 -0.275 0.000 1.087 278 F CB 1.871 40.648 39.000 -0.371 0.000 1.235 278 F HN 0.633 nan 8.300 nan 0.000 0.470 279 T N -1.045 113.438 114.554 -0.118 0.000 2.952 279 T HA 0.522 4.697 4.350 -0.293 0.000 0.286 279 T C -0.053 174.339 174.700 -0.513 0.000 1.024 279 T CA -0.403 61.592 62.100 -0.174 0.000 1.029 279 T CB 1.367 70.145 68.868 -0.150 0.000 1.094 279 T HN 0.290 nan 8.240 nan 0.000 0.515 280 F N -0.704 119.250 119.950 0.006 0.000 2.772 280 F HA 0.306 4.533 4.527 -0.499 0.000 0.316 280 F C 1.149 176.907 175.800 -0.070 0.000 1.114 280 F CA -0.764 57.243 58.000 0.011 0.000 1.191 280 F CB 0.029 39.058 39.000 0.048 0.000 1.065 280 F HN 0.502 nan 8.300 nan 0.000 0.534 281 D N 0.608 120.989 120.400 -0.032 0.000 2.123 281 D HA -0.186 4.278 4.640 -0.293 0.000 0.196 281 D C 2.198 178.482 176.300 -0.027 0.000 0.992 281 D CA 1.235 55.212 54.000 -0.039 0.000 0.833 281 D CB 0.047 40.796 40.800 -0.085 0.000 0.954 281 D HN 0.163 nan 8.370 nan 0.000 0.455 282 L N 0.283 121.401 121.223 -0.174 0.000 2.007 282 L HA 0.064 4.228 4.340 -0.293 0.000 0.205 282 L C 1.918 178.783 176.870 -0.009 0.000 1.073 282 L CA 1.313 55.985 54.840 -0.280 0.000 0.744 282 L CB -0.567 41.139 42.059 -0.588 0.000 0.898 282 L HN 0.070 nan 8.230 nan 0.000 0.435 283 I N -0.682 119.883 120.570 -0.007 0.000 2.567 283 I HA -0.205 3.789 4.170 -0.293 0.000 0.257 283 I C 1.222 177.625 176.117 0.476 0.000 1.184 283 I CA 0.862 62.364 61.300 0.337 0.000 1.451 283 I CB -0.119 37.982 38.000 0.169 0.000 1.089 283 I HN 0.297 nan 8.210 nan 0.000 0.441 284 R N -0.517 120.201 120.500 0.363 0.000 2.546 284 R HA 0.037 4.201 4.340 -0.293 0.000 0.320 284 R C 1.231 177.694 176.300 0.272 0.000 1.021 284 R CA -0.103 56.174 56.100 0.296 0.000 1.088 284 R CB -0.405 30.026 30.300 0.218 0.000 1.278 284 R HN 0.495 nan 8.270 nan 0.000 0.557 285 Y N 1.191 121.565 120.300 0.124 0.000 2.403 285 Y HA -0.079 4.294 4.550 -0.295 0.000 0.291 285 Y C 0.502 176.450 175.900 0.079 0.000 1.143 285 Y CA 0.778 58.922 58.100 0.073 0.000 1.257 285 Y CB -0.173 38.326 38.460 0.065 0.000 0.984 285 Y HN -0.064 nan 8.280 nan 0.000 0.550 286 D N -0.543 119.704 120.400 -0.256 0.000 2.571 286 D HA 0.180 4.644 4.640 -0.293 0.000 0.239 286 D C -0.244 175.986 176.300 -0.117 0.000 1.267 286 D CA -0.310 53.472 54.000 -0.364 0.000 0.823 286 D CB -0.248 40.245 40.800 -0.513 0.000 1.056 286 D HN 0.175 nan 8.370 nan 0.000 0.494 287 R N 0.865 121.340 120.500 -0.042 0.000 2.393 287 R HA 0.700 4.864 4.340 -0.293 0.000 0.310 287 R C -0.330 175.931 176.300 -0.066 0.000 0.968 287 R CA -0.467 55.611 56.100 -0.036 0.000 0.867 287 R CB 1.234 31.549 30.300 0.024 0.000 1.124 287 R HN 0.055 nan 8.270 nan 0.000 0.450 288 A N 4.034 126.793 122.820 -0.102 0.000 2.386 288 A HA 0.174 4.318 4.320 -0.293 0.000 0.246 288 A C 1.036 178.552 177.584 -0.113 0.000 1.089 288 A CA -0.288 51.666 52.037 -0.138 0.000 0.790 288 A CB 0.106 18.980 19.000 -0.211 0.000 1.042 288 A HN 0.929 nan 8.150 nan 0.000 0.497 289 L N -0.124 121.027 121.223 -0.119 0.000 2.187 289 L HA -0.184 3.980 4.340 -0.293 0.000 0.213 289 L C 1.689 178.530 176.870 -0.049 0.000 1.100 289 L CA 1.806 56.591 54.840 -0.092 0.000 0.765 289 L CB -0.605 41.397 42.059 -0.095 0.000 0.904 289 L HN 0.949 nan 8.230 nan 0.000 0.437 290 D N -0.742 119.610 120.400 -0.080 0.000 2.363 290 D HA -0.128 4.337 4.640 -0.293 0.000 0.226 290 D C 0.982 177.330 176.300 0.079 0.000 1.020 290 D CA 0.006 54.016 54.000 0.015 0.000 0.892 290 D CB -0.064 40.626 40.800 -0.183 0.000 0.900 290 D HN 0.208 nan 8.370 nan 0.000 0.531 291 R N -1.662 118.847 120.500 0.014 0.000 3.922 291 R HA -0.148 4.017 4.340 -0.293 0.000 0.447 291 R C 0.208 176.528 176.300 0.032 0.000 1.035 291 R CA 1.448 57.618 56.100 0.116 0.000 1.289 291 R CB -2.391 28.131 30.300 0.370 0.000 1.906 291 R HN 0.648 nan 8.270 nan 0.000 0.540 292 W N -0.841 120.192 121.300 -0.445 0.000 2.714 292 W HA 0.389 4.870 4.660 -0.299 0.000 0.353 292 W C -0.256 175.940 176.519 -0.539 0.000 0.999 292 W CA -0.316 56.648 57.345 -0.636 0.000 1.629 292 W CB -0.066 28.626 29.460 -1.280 0.000 1.106 292 W HN -0.046 nan 8.180 nan 0.000 0.545 293 H N 0.999 119.752 119.070 -0.528 0.000 2.621 293 H HA 0.547 4.927 4.556 -0.293 0.000 0.360 293 H C -0.199 174.969 175.328 -0.267 0.000 1.163 293 H CA -0.008 55.760 56.048 -0.466 0.000 1.194 293 H CB 2.227 31.601 29.762 -0.647 0.000 1.649 293 H HN -0.351 nan 8.280 nan 0.000 0.532 294 T N 2.326 116.841 114.554 -0.065 0.000 2.925 294 T HA 0.545 4.720 4.350 -0.293 0.000 0.285 294 T C -0.184 174.466 174.700 -0.084 0.000 1.021 294 T CA -0.641 61.415 62.100 -0.072 0.000 1.042 294 T CB 0.692 69.529 68.868 -0.051 0.000 1.037 294 T HN 0.316 nan 8.240 nan 0.000 0.481 295 I N 3.147 123.653 120.570 -0.106 0.000 2.468 295 I HA 0.306 4.300 4.170 -0.293 0.000 0.285 295 I C -2.481 173.556 176.117 -0.133 0.000 1.039 295 I CA -2.616 58.613 61.300 -0.119 0.000 1.074 295 I CB 2.390 40.310 38.000 -0.134 0.000 1.228 295 I HN 0.339 nan 8.210 nan 0.000 0.436 296 P HA 0.104 nan 4.420 nan 0.000 0.262 296 P C -0.798 176.433 177.300 -0.115 0.000 1.182 296 P CA 0.044 63.094 63.100 -0.084 0.000 0.761 296 P CB 0.479 32.151 31.700 -0.048 0.000 0.795 297 R N 1.037 121.462 120.500 -0.125 0.000 2.869 297 R HA 0.727 4.891 4.340 -0.293 0.000 0.263 297 R C 0.137 176.454 176.300 0.027 0.000 1.066 297 R CA -0.565 55.470 56.100 -0.108 0.000 0.960 297 R CB 1.323 31.402 30.300 -0.368 0.000 1.221 297 R HN 0.477 nan 8.270 nan 0.000 0.474 298 T N -2.775 111.828 114.554 0.083 0.000 2.858 298 T HA 0.267 4.441 4.350 -0.293 0.000 0.285 298 T C 0.919 175.661 174.700 0.070 0.000 1.052 298 T CA -0.796 61.341 62.100 0.062 0.000 1.009 298 T CB 0.886 69.757 68.868 0.005 0.000 1.241 298 T HN 0.323 nan 8.240 nan 0.000 0.542 299 L N 1.184 122.351 121.223 -0.093 0.000 2.127 299 L HA 0.166 4.330 4.340 -0.293 0.000 0.211 299 L C 2.651 179.416 176.870 -0.175 0.000 1.089 299 L CA 2.441 57.094 54.840 -0.312 0.000 0.757 299 L CB -1.467 40.278 42.059 -0.523 0.000 0.899 299 L HN 0.895 nan 8.230 nan 0.000 0.434 300 A N -0.644 122.124 122.820 -0.087 0.000 1.902 300 A HA -0.214 3.930 4.320 -0.293 0.000 0.217 300 A C 2.012 179.588 177.584 -0.013 0.000 1.181 300 A CA 1.909 53.913 52.037 -0.055 0.000 0.623 300 A CB -0.771 18.211 19.000 -0.030 0.000 0.818 300 A HN 0.579 nan 8.150 nan 0.000 0.443 301 D N -1.156 119.282 120.400 0.063 0.000 2.117 301 D HA -0.127 4.337 4.640 -0.293 0.000 0.198 301 D C 1.701 178.074 176.300 0.121 0.000 0.982 301 D CA 1.324 55.401 54.000 0.128 0.000 0.828 301 D CB -0.440 40.495 40.800 0.226 0.000 0.967 301 D HN 0.474 nan 8.370 nan 0.000 0.464 302 F N 2.952 122.859 119.950 -0.073 0.000 2.046 302 F HA -0.243 4.109 4.527 -0.292 0.000 0.297 302 F C 2.568 178.095 175.800 -0.455 0.000 1.123 302 F CA 1.988 59.749 58.000 -0.399 0.000 1.199 302 F CB -0.102 38.610 39.000 -0.479 0.000 0.972 302 F HN -0.144 nan 8.300 nan 0.000 0.474 303 R N 0.222 120.588 120.500 -0.223 0.000 2.075 303 R HA -0.166 3.999 4.340 -0.293 0.000 0.232 303 R C 2.019 178.190 176.300 -0.214 0.000 1.126 303 R CA 1.767 57.633 56.100 -0.390 0.000 0.963 303 R CB -1.180 28.860 30.300 -0.435 0.000 0.858 303 R HN 0.408 nan 8.270 nan 0.000 0.435 304 Q N 0.581 120.300 119.800 -0.135 0.000 2.124 304 Q HA -0.081 4.083 4.340 -0.293 0.000 0.202 304 Q C 1.916 177.850 176.000 -0.110 0.000 0.977 304 Q CA 2.278 58.033 55.803 -0.080 0.000 0.850 304 Q CB 0.006 28.718 28.738 -0.044 0.000 0.901 304 Q HN 0.444 nan 8.270 nan 0.000 0.429 305 T N 0.946 115.401 114.554 -0.165 0.000 2.777 305 T HA -0.088 4.086 4.350 -0.293 0.000 0.266 305 T C 1.807 176.359 174.700 -0.246 0.000 1.040 305 T CA 0.861 62.848 62.100 -0.188 0.000 1.141 305 T CB -0.134 68.599 68.868 -0.225 0.000 0.868 305 T HN 0.211 nan 8.240 nan 0.000 0.444 306 I N 1.236 121.596 120.570 -0.349 0.000 2.226 306 I HA -0.197 3.797 4.170 -0.293 0.000 0.245 306 I C 2.476 178.453 176.117 -0.234 0.000 1.100 306 I CA 1.206 62.295 61.300 -0.351 0.000 1.374 306 I CB -0.400 37.337 38.000 -0.438 0.000 1.057 306 I HN 0.231 nan 8.210 nan 0.000 0.413 307 D N 1.266 121.600 120.400 -0.109 0.000 2.108 307 D HA -0.223 4.241 4.640 -0.293 0.000 0.190 307 D C 2.152 178.434 176.300 -0.031 0.000 0.995 307 D CA 1.658 55.669 54.000 0.018 0.000 0.834 307 D CB -0.134 40.683 40.800 0.028 0.000 0.967 307 D HN 0.345 nan 8.370 nan 0.000 0.446 308 K N 0.397 120.761 120.400 -0.061 0.000 2.032 308 K HA -0.118 4.026 4.320 -0.293 0.000 0.209 308 K C 2.284 178.836 176.600 -0.079 0.000 1.048 308 K CA 0.786 57.039 56.287 -0.058 0.000 0.927 308 K CB -0.288 32.176 32.500 -0.060 0.000 0.712 308 K HN 0.002 nan 8.250 nan 0.000 0.441 309 V N 1.807 121.647 119.914 -0.123 0.000 2.332 309 V HA -0.280 3.664 4.120 -0.293 0.000 0.248 309 V C 2.018 178.023 176.094 -0.147 0.000 1.055 309 V CA 2.228 64.443 62.300 -0.142 0.000 1.038 309 V CB -0.531 31.177 31.823 -0.190 0.000 0.651 309 V HN 0.391 nan 8.190 nan 0.000 0.450 310 D N 0.203 120.500 120.400 -0.172 0.000 2.097 310 D HA -0.133 4.331 4.640 -0.293 0.000 0.197 310 D C 2.140 178.394 176.300 -0.076 0.000 0.984 310 D CA 1.446 55.341 54.000 -0.175 0.000 0.826 310 D CB -0.206 40.467 40.800 -0.211 0.000 0.973 310 D HN 0.350 nan 8.370 nan 0.000 0.460 311 A N 0.485 123.286 122.820 -0.032 0.000 1.940 311 A HA -0.157 3.988 4.320 -0.293 0.000 0.219 311 A C 2.201 179.782 177.584 -0.005 0.000 1.176 311 A CA 1.097 53.133 52.037 -0.003 0.000 0.631 311 A CB -0.722 18.280 19.000 0.003 0.000 0.814 311 A HN 0.370 nan 8.150 nan 0.000 0.446 312 I N -0.123 120.434 120.570 -0.022 0.000 2.454 312 I HA -0.224 3.770 4.170 -0.293 0.000 0.254 312 I C 2.827 178.949 176.117 0.010 0.000 1.156 312 I CA 1.245 62.540 61.300 -0.008 0.000 1.433 312 I CB -1.519 36.468 38.000 -0.023 0.000 1.082 312 I HN 0.380 nan 8.210 nan 0.000 0.432 313 A N 0.269 123.082 122.820 -0.011 0.000 1.972 313 A HA 0.129 4.273 4.320 -0.293 0.000 0.219 313 A C 1.830 179.460 177.584 0.077 0.000 1.169 313 A CA 1.367 53.418 52.037 0.023 0.000 0.635 313 A CB -0.912 18.064 19.000 -0.040 0.000 0.810 313 A HN 0.503 nan 8.150 nan 0.000 0.446 314 G N -2.052 106.781 108.800 0.054 0.000 2.566 314 G HA2 -0.123 3.661 3.960 -0.293 0.000 0.280 314 G HA3 -0.123 3.661 3.960 -0.293 0.000 0.280 314 G C 0.766 175.696 174.900 0.051 0.000 1.225 314 G CA 1.427 46.565 45.100 0.064 0.000 0.966 314 G HN 1.380 nan 8.290 nan 0.000 0.560 315 E N -2.172 118.026 120.200 -0.004 0.000 2.431 315 E HA 0.424 4.598 4.350 -0.293 0.000 0.200 315 E C 1.903 178.324 176.600 -0.298 0.000 0.995 315 E CA 1.462 57.751 56.400 -0.184 0.000 0.915 315 E CB 0.041 29.523 29.700 -0.363 0.000 0.930 315 E HN 0.743 nan 8.360 nan 0.000 0.496 316 Y N -0.573 119.785 120.300 0.098 0.000 2.445 316 Y HA 0.454 4.828 4.550 -0.294 0.000 0.247 316 Y C 1.631 177.621 175.900 0.149 0.000 1.129 316 Y CA -0.274 57.886 58.100 0.101 0.000 1.251 316 Y CB 1.177 39.676 38.460 0.064 0.000 1.176 316 Y HN 0.327 nan 8.280 nan 0.000 0.522 317 G N -0.939 108.033 108.800 0.286 0.000 2.552 317 G HA2 0.381 4.165 3.960 -0.293 0.000 0.318 317 G HA3 0.381 4.165 3.960 -0.293 0.000 0.318 317 G C -1.606 173.547 174.900 0.422 0.000 1.240 317 G CA -0.471 44.799 45.100 0.282 0.000 1.002 317 G HN 0.200 nan 8.290 nan 0.000 0.493 318 W N 0.503 121.858 121.300 0.091 0.000 3.425 318 W HA 0.335 4.820 4.660 -0.292 0.000 0.318 318 W C -1.437 175.092 176.519 0.017 0.000 1.201 318 W CA -0.693 56.709 57.345 0.095 0.000 1.212 318 W CB 2.029 31.644 29.460 0.258 0.000 1.355 318 W HN 0.415 nan 8.180 nan 0.000 0.515 319 N N 1.933 120.270 118.700 -0.604 0.000 2.443 319 N HA 0.399 4.963 4.740 -0.293 0.000 0.293 319 N C -0.047 175.179 175.510 -0.474 0.000 1.159 319 N CA 0.007 52.783 53.050 -0.456 0.000 0.904 319 N CB 2.100 40.351 38.487 -0.392 0.000 1.214 319 N HN 0.315 nan 8.380 nan 0.000 0.513 320 T N -2.242 112.116 114.554 -0.328 0.000 2.944 320 T HA 0.662 4.836 4.350 -0.293 0.000 0.284 320 T C -0.688 174.029 174.700 0.029 0.000 1.010 320 T CA -0.594 61.391 62.100 -0.191 0.000 1.025 320 T CB 1.052 69.476 68.868 -0.740 0.000 1.079 320 T HN 0.316 nan 8.240 nan 0.000 0.516 321 F N 2.678 122.697 119.950 0.115 0.000 2.557 321 F HA 0.675 5.052 4.527 -0.251 0.000 0.316 321 F C -1.883 174.140 175.800 0.372 0.000 1.141 321 F CA -1.752 56.305 58.000 0.095 0.000 0.922 321 F CB 1.547 40.521 39.000 -0.042 0.000 1.194 321 F HN 0.787 nan 8.300 nan 0.000 0.443 322 F N 4.747 124.279 119.950 -0.698 0.000 2.631 322 F HA 0.615 5.277 4.527 0.225 0.000 0.308 322 F C -1.354 174.151 175.800 -0.493 0.000 1.097 322 F CA -1.235 56.596 58.000 -0.282 0.000 0.952 322 F CB 1.282 40.317 39.000 0.058 0.000 1.307 322 F HN 0.345 nan 8.300 nan 0.000 0.450 323 L N 1.494 122.672 121.223 -0.075 0.000 2.766 323 L HA 0.600 4.764 4.340 -0.293 0.000 0.242 323 L C 0.459 177.544 176.870 0.360 0.000 1.136 323 L CA 0.229 55.069 54.840 -0.000 0.000 0.933 323 L CB 0.764 42.911 42.059 0.147 0.000 1.241 323 L HN 1.004 nan 8.230 nan 0.000 0.522 324 G N 0.049 109.095 108.800 0.411 0.000 2.673 324 G HA2 0.465 4.249 3.960 -0.293 0.000 0.292 324 G HA3 0.465 4.249 3.960 -0.293 0.000 0.292 324 G C -1.832 173.192 174.900 0.206 0.000 1.450 324 G CA -0.309 44.989 45.100 0.329 0.000 0.837 324 G HN 0.059 nan 8.290 nan 0.000 0.505 325 N N -1.934 116.609 118.700 -0.261 0.000 3.378 325 N HA 0.218 4.782 4.740 -0.293 0.000 0.294 325 N C 0.760 175.623 175.510 -1.079 0.000 1.544 325 N CA -0.305 52.364 53.050 -0.635 0.000 0.872 325 N CB 0.210 38.650 38.487 -0.079 0.000 1.670 325 N HN 0.600 nan 8.380 nan 0.000 0.551 326 H N -1.739 116.884 119.070 -0.744 0.000 2.559 326 H HA 0.183 4.509 4.556 -0.383 0.000 0.273 326 H C -0.760 174.401 175.328 -0.279 0.000 1.000 326 H CA 0.834 56.578 56.048 -0.507 0.000 1.195 326 H CB -0.207 29.422 29.762 -0.223 0.000 1.368 326 H HN 0.508 nan 8.280 nan 0.000 0.592 327 D N 0.359 120.336 120.400 -0.704 0.000 2.402 327 D HA 0.159 4.623 4.640 -0.293 0.000 0.216 327 D C -0.155 176.029 176.300 -0.194 0.000 1.128 327 D CA -0.046 53.686 54.000 -0.448 0.000 0.833 327 D CB 0.482 40.959 40.800 -0.539 0.000 0.971 327 D HN 0.332 nan 8.370 nan 0.000 0.503 328 N N 0.767 119.369 118.700 -0.163 0.000 2.525 328 N HA 0.271 4.836 4.740 -0.293 0.000 0.270 328 N C -2.754 172.718 175.510 -0.063 0.000 1.321 328 N CA -1.139 51.873 53.050 -0.063 0.000 0.797 328 N CB 3.062 41.574 38.487 0.041 0.000 1.529 328 N HN -0.188 nan 8.380 nan 0.000 0.491 329 P HA 0.063 nan 4.420 nan 0.000 0.271 329 P C -0.308 177.017 177.300 0.041 0.000 1.233 329 P CA -0.212 62.877 63.100 -0.019 0.000 0.789 329 P CB 0.772 32.411 31.700 -0.101 0.000 0.951 330 R N 0.997 121.554 120.500 0.096 0.000 2.538 330 R HA 0.071 4.236 4.340 -0.293 0.000 0.282 330 R C 1.721 178.144 176.300 0.205 0.000 1.009 330 R CA 0.406 56.598 56.100 0.154 0.000 1.063 330 R CB -0.404 29.978 30.300 0.135 0.000 0.945 330 R HN 0.581 nan 8.270 nan 0.000 0.414 331 A N 3.843 126.834 122.820 0.285 0.000 1.884 331 A HA -0.205 3.940 4.320 -0.293 0.000 0.219 331 A C 2.086 179.872 177.584 0.336 0.000 1.197 331 A CA 2.155 54.435 52.037 0.405 0.000 0.637 331 A CB -0.617 18.643 19.000 0.434 0.000 0.827 331 A HN 0.547 nan 8.150 nan 0.000 0.450 332 V N -0.290 119.757 119.914 0.222 0.000 2.490 332 V HA -0.171 3.773 4.120 -0.293 0.000 0.250 332 V C 2.538 178.684 176.094 0.085 0.000 1.061 332 V CA 2.755 65.125 62.300 0.117 0.000 1.064 332 V CB -0.390 31.466 31.823 0.056 0.000 0.670 332 V HN 0.579 nan 8.190 nan 0.000 0.461 333 S N -1.530 114.235 115.700 0.108 0.000 2.387 333 S HA -0.151 4.144 4.470 -0.293 0.000 0.226 333 S C 1.780 176.457 174.600 0.128 0.000 1.026 333 S CA 1.387 59.643 58.200 0.093 0.000 0.972 333 S CB -0.425 62.825 63.200 0.084 0.000 0.814 333 S HN 0.872 nan 8.310 nan 0.000 0.477 334 H N -0.741 118.315 119.070 -0.023 0.000 2.317 334 H HA 0.034 4.409 4.556 -0.302 0.000 0.304 334 H C 1.130 176.338 175.328 -0.200 0.000 1.067 334 H CA 1.344 57.277 56.048 -0.191 0.000 1.352 334 H CB 0.060 29.571 29.762 -0.419 0.000 1.398 334 H HN 0.399 nan 8.280 nan 0.000 0.510 335 F N -0.165 119.871 119.950 0.143 0.000 2.717 335 F HA 0.258 4.596 4.527 -0.314 0.000 0.295 335 F C 1.628 177.530 175.800 0.170 0.000 1.117 335 F CA 0.411 58.480 58.000 0.115 0.000 1.361 335 F CB 0.379 39.464 39.000 0.142 0.000 1.112 335 F HN 0.124 nan 8.300 nan 0.000 0.594 336 G N -1.239 107.681 108.800 0.200 0.000 3.019 336 G HA2 0.268 4.053 3.960 -0.293 0.000 0.152 336 G HA3 0.268 4.053 3.960 -0.293 0.000 0.152 336 G C -1.358 173.495 174.900 -0.078 0.000 1.320 336 G CA -0.115 44.910 45.100 -0.126 0.000 1.013 336 G HN -0.034 nan 8.290 nan 0.000 0.593 337 D N -0.037 120.186 120.400 -0.294 0.000 2.476 337 D HA 0.199 4.663 4.640 -0.293 0.000 0.251 337 D C -0.341 175.925 176.300 -0.055 0.000 1.291 337 D CA -0.464 53.490 54.000 -0.076 0.000 0.939 337 D CB 1.481 42.260 40.800 -0.035 0.000 1.221 337 D HN 0.278 nan 8.370 nan 0.000 0.567 338 D N 2.337 122.740 120.400 0.006 0.000 2.336 338 D HA -0.023 4.441 4.640 -0.293 0.000 0.229 338 D C 0.402 176.714 176.300 0.020 0.000 1.061 338 D CA -0.095 53.907 54.000 0.003 0.000 0.875 338 D CB -0.046 40.760 40.800 0.010 0.000 0.904 338 D HN 0.152 nan 8.370 nan 0.000 0.525 339 R N 0.676 121.219 120.500 0.071 0.000 2.679 339 R HA 0.103 4.267 4.340 -0.293 0.000 0.268 339 R C -1.444 174.857 176.300 0.002 0.000 1.044 339 R CA -1.042 55.096 56.100 0.063 0.000 1.105 339 R CB 0.170 30.559 30.300 0.149 0.000 0.989 339 R HN -0.007 nan 8.270 nan 0.000 0.447 340 P HA -0.284 nan 4.420 nan 0.000 0.218 340 P C 0.963 178.168 177.300 -0.159 0.000 1.154 340 P CA 1.413 64.457 63.100 -0.092 0.000 0.872 340 P CB 0.138 31.782 31.700 -0.093 0.000 0.790 341 Q N -2.051 117.588 119.800 -0.269 0.000 2.435 341 Q HA -0.107 4.058 4.340 -0.293 0.000 0.207 341 Q C 1.212 176.833 176.000 -0.631 0.000 0.956 341 Q CA 1.277 56.764 55.803 -0.526 0.000 0.917 341 Q CB -0.903 27.371 28.738 -0.773 0.000 0.997 341 Q HN 0.454 nan 8.270 nan 0.000 0.497 342 W N 0.433 121.688 121.300 -0.075 0.000 2.741 342 W HA 0.383 4.867 4.660 -0.294 0.000 0.317 342 W C 2.229 178.590 176.519 -0.263 0.000 1.029 342 W CA -0.709 56.543 57.345 -0.154 0.000 1.511 342 W CB 0.530 29.905 29.460 -0.142 0.000 1.025 342 W HN 0.008 nan 8.180 nan 0.000 0.554 343 R N 1.814 122.312 120.500 -0.004 0.000 2.115 343 R HA -0.241 3.923 4.340 -0.293 0.000 0.239 343 R C 1.517 177.765 176.300 -0.088 0.000 1.133 343 R CA 2.548 58.609 56.100 -0.065 0.000 0.935 343 R CB -0.281 29.992 30.300 -0.044 0.000 0.853 343 R HN 0.230 nan 8.270 nan 0.000 0.433 344 E N -0.487 119.677 120.200 -0.060 0.000 2.072 344 E HA -0.165 4.010 4.350 -0.293 0.000 0.191 344 E C 1.984 178.535 176.600 -0.083 0.000 0.985 344 E CA 1.084 57.455 56.400 -0.049 0.000 0.801 344 E CB -0.112 29.566 29.700 -0.036 0.000 0.750 344 E HN 0.515 nan 8.360 nan 0.000 0.452 345 A N 1.392 124.172 122.820 -0.066 0.000 1.877 345 A HA -0.200 3.944 4.320 -0.293 0.000 0.216 345 A C 2.343 179.820 177.584 -0.178 0.000 1.186 345 A CA 1.996 54.005 52.037 -0.046 0.000 0.620 345 A CB -0.635 18.468 19.000 0.172 0.000 0.822 345 A HN 0.333 nan 8.150 nan 0.000 0.443 346 S N -0.146 115.260 115.700 -0.490 0.000 2.428 346 S HA 0.175 4.469 4.470 -0.293 0.000 0.230 346 S C 2.012 176.366 174.600 -0.410 0.000 1.014 346 S CA 1.097 58.747 58.200 -0.916 0.000 0.957 346 S CB -0.467 61.596 63.200 -1.895 0.000 0.784 346 S HN 0.827 nan 8.310 nan 0.000 0.499 347 A N 2.331 125.028 122.820 -0.206 0.000 1.930 347 A HA 0.013 4.157 4.320 -0.293 0.000 0.217 347 A C 2.254 179.874 177.584 0.060 0.000 1.175 347 A CA 1.345 53.380 52.037 -0.003 0.000 0.627 347 A CB -0.492 18.551 19.000 0.072 0.000 0.815 347 A HN 0.571 nan 8.150 nan 0.000 0.443 348 K N -0.253 120.123 120.400 -0.040 0.000 2.057 348 K HA -0.005 4.139 4.320 -0.293 0.000 0.206 348 K C 2.320 178.925 176.600 0.009 0.000 1.050 348 K CA 0.993 57.224 56.287 -0.094 0.000 0.935 348 K CB -0.312 31.829 32.500 -0.599 0.000 0.715 348 K HN 0.421 nan 8.250 nan 0.000 0.439 349 A N 1.623 124.425 122.820 -0.030 0.000 1.908 349 A HA -0.148 3.996 4.320 -0.293 0.000 0.218 349 A C 2.107 179.732 177.584 0.068 0.000 1.181 349 A CA 1.336 53.398 52.037 0.042 0.000 0.627 349 A CB -0.673 18.395 19.000 0.114 0.000 0.818 349 A HN 0.164 nan 8.150 nan 0.000 0.445 350 L N -1.032 120.225 121.223 0.056 0.000 2.141 350 L HA -0.139 4.026 4.340 -0.293 0.000 0.209 350 L C 3.041 180.013 176.870 0.171 0.000 1.094 350 L CA 0.800 55.732 54.840 0.154 0.000 0.763 350 L CB -0.573 41.599 42.059 0.188 0.000 0.908 350 L HN 0.453 nan 8.230 nan 0.000 0.437 351 A N -0.071 122.779 122.820 0.051 0.000 1.873 351 A HA -0.184 3.960 4.320 -0.293 0.000 0.215 351 A C 2.376 179.902 177.584 -0.097 0.000 1.186 351 A CA 2.244 54.135 52.037 -0.244 0.000 0.616 351 A CB -0.891 17.615 19.000 -0.822 0.000 0.823 351 A HN 0.336 nan 8.150 nan 0.000 0.442 352 T N -0.130 114.449 114.554 0.042 0.000 2.665 352 T HA -0.159 4.015 4.350 -0.293 0.000 0.268 352 T C 1.890 176.628 174.700 0.063 0.000 1.035 352 T CA 1.733 63.853 62.100 0.034 0.000 1.151 352 T CB -0.525 68.414 68.868 0.118 0.000 0.862 352 T HN 0.158 nan 8.240 nan 0.000 0.438 353 V N 1.459 121.471 119.914 0.163 0.000 2.233 353 V HA -0.219 3.725 4.120 -0.293 0.000 0.247 353 V C 2.802 178.954 176.094 0.097 0.000 1.050 353 V CA 2.251 64.690 62.300 0.233 0.000 1.010 353 V CB -1.298 30.785 31.823 0.432 0.000 0.637 353 V HN 0.530 nan 8.190 nan 0.000 0.444 354 T N 0.542 115.231 114.554 0.225 0.000 2.653 354 T HA -0.207 3.968 4.350 -0.293 0.000 0.268 354 T C 1.622 176.419 174.700 0.161 0.000 1.035 354 T CA 1.744 64.047 62.100 0.339 0.000 1.154 354 T CB -0.357 68.766 68.868 0.426 0.000 0.862 354 T HN 0.313 nan 8.240 nan 0.000 0.441 355 L N 1.303 122.568 121.223 0.069 0.000 2.612 355 L HA 0.126 4.290 4.340 -0.293 0.000 0.230 355 L C 1.899 178.751 176.870 -0.031 0.000 1.140 355 L CA 0.668 55.517 54.840 0.015 0.000 0.896 355 L CB -0.250 41.774 42.059 -0.058 0.000 1.065 355 L HN 0.393 nan 8.230 nan 0.000 0.447 356 T N -5.673 108.864 114.554 -0.030 0.000 3.091 356 T HA 0.193 4.367 4.350 -0.293 0.000 0.277 356 T C 0.706 175.411 174.700 0.008 0.000 0.996 356 T CA -0.468 61.636 62.100 0.007 0.000 0.897 356 T CB 0.312 69.207 68.868 0.044 0.000 1.109 356 T HN -0.080 nan 8.240 nan 0.000 0.534 357 Q N 2.068 121.738 119.800 -0.217 0.000 2.306 357 Q HA 0.329 4.494 4.340 -0.293 0.000 0.241 357 Q C -0.054 175.759 176.000 -0.312 0.000 0.948 357 Q CA -0.311 55.194 55.803 -0.497 0.000 0.886 357 Q CB 1.562 29.597 28.738 -1.171 0.000 1.227 357 Q HN 0.449 nan 8.270 nan 0.000 0.457 358 R N 0.347 120.618 120.500 -0.382 0.000 2.296 358 R HA 0.423 4.588 4.340 -0.293 0.000 0.323 358 R C -0.065 175.941 176.300 -0.490 0.000 1.067 358 R CA 0.755 56.680 56.100 -0.291 0.000 0.946 358 R CB -0.202 29.948 30.300 -0.251 0.000 0.991 358 R HN 0.804 nan 8.270 nan 0.000 0.448 359 G N 1.661 110.182 108.800 -0.465 0.000 2.347 359 G HA2 -0.122 3.662 3.960 -0.293 0.000 0.341 359 G HA3 -0.122 3.662 3.960 -0.293 0.000 0.341 359 G C -1.224 173.707 174.900 0.051 0.000 1.287 359 G CA -0.920 43.755 45.100 -0.709 0.000 0.984 359 G HN 0.422 nan 8.290 nan 0.000 0.526 360 T N 3.772 118.455 114.554 0.215 0.000 2.747 360 T HA 0.573 4.747 4.350 -0.293 0.000 0.301 360 T C -2.189 172.755 174.700 0.407 0.000 0.952 360 T CA -0.579 61.770 62.100 0.415 0.000 0.983 360 T CB 1.489 70.654 68.868 0.494 0.000 0.930 360 T HN 0.514 nan 8.240 nan 0.000 0.494 361 P HA 0.320 nan 4.420 nan 0.000 0.276 361 P C -1.055 176.531 177.300 0.476 0.000 1.230 361 P CA -0.488 62.900 63.100 0.479 0.000 0.776 361 P CB 0.541 32.467 31.700 0.377 0.000 0.888 362 F N 2.712 122.919 119.950 0.428 0.000 2.449 362 F HA 0.433 4.843 4.527 -0.196 0.000 0.342 362 F C 0.667 176.727 175.800 0.434 0.000 1.127 362 F CA -0.726 57.560 58.000 0.475 0.000 0.975 362 F CB 1.240 40.546 39.000 0.510 0.000 1.146 362 F HN 0.115 nan 8.300 nan 0.000 0.444 363 I N 4.559 125.400 120.570 0.452 0.000 2.315 363 I HA 0.173 4.168 4.170 -0.293 0.000 0.291 363 I C -0.551 175.611 176.117 0.075 0.000 1.006 363 I CA -0.715 60.766 61.300 0.302 0.000 1.265 363 I CB 0.928 39.078 38.000 0.250 0.000 1.387 363 I HN 0.387 nan 8.210 nan 0.000 0.475 364 F N 6.723 126.687 119.950 0.023 0.000 2.410 364 F HA 0.206 4.585 4.527 -0.246 0.000 0.348 364 F C 0.685 176.364 175.800 -0.202 0.000 1.106 364 F CA -0.797 57.159 58.000 -0.074 0.000 1.163 364 F CB 0.736 39.790 39.000 0.091 0.000 1.129 364 F HN 0.502 nan 8.300 nan 0.000 0.516 365 Q N 4.743 123.873 119.800 -1.117 0.000 2.436 365 Q HA 0.274 4.439 4.340 -0.293 0.000 0.326 365 Q C 0.786 176.682 176.000 -0.173 0.000 1.079 365 Q CA 0.721 56.232 55.803 -0.487 0.000 1.049 365 Q CB -0.135 28.507 28.738 -0.161 0.000 1.047 365 Q HN 1.150 nan 8.270 nan 0.000 0.386 366 G N 3.154 112.048 108.800 0.157 0.000 2.313 366 G HA2 -0.254 3.531 3.960 -0.293 0.000 0.215 366 G HA3 -0.254 3.531 3.960 -0.293 0.000 0.215 366 G C 0.445 175.303 174.900 -0.070 0.000 1.023 366 G CA 0.121 45.125 45.100 -0.160 0.000 0.626 366 G HN 0.660 nan 8.290 nan 0.000 0.503 367 D N 1.473 121.881 120.400 0.013 0.000 2.264 367 D HA -0.017 4.448 4.640 -0.293 0.000 0.208 367 D C 2.427 178.645 176.300 -0.137 0.000 0.966 367 D CA 1.306 55.337 54.000 0.052 0.000 0.864 367 D CB -0.110 40.806 40.800 0.193 0.000 0.933 367 D HN 0.758 nan 8.370 nan 0.000 0.499 368 E N 0.738 120.745 120.200 -0.322 0.000 2.418 368 E HA -0.109 4.065 4.350 -0.293 0.000 0.197 368 E C 1.839 178.416 176.600 -0.037 0.000 1.026 368 E CA 0.357 56.370 56.400 -0.645 0.000 0.862 368 E CB -0.290 29.205 29.700 -0.342 0.000 0.799 368 E HN 0.335 nan 8.360 nan 0.000 0.518 369 L N -0.345 120.888 121.223 0.017 0.000 2.463 369 L HA 0.264 4.428 4.340 -0.293 0.000 0.219 369 L C 1.374 178.267 176.870 0.039 0.000 1.088 369 L CA 0.497 55.362 54.840 0.042 0.000 0.849 369 L CB 0.113 42.090 42.059 -0.137 0.000 1.012 369 L HN 0.364 nan 8.230 nan 0.000 0.468 370 G N 0.480 109.305 108.800 0.042 0.000 2.131 370 G HA2 -0.246 3.538 3.960 -0.293 0.000 0.201 370 G HA3 -0.246 3.538 3.960 -0.293 0.000 0.201 370 G C 0.229 175.135 174.900 0.010 0.000 1.000 370 G CA -0.324 44.812 45.100 0.059 0.000 0.680 370 G HN 0.122 nan 8.290 nan 0.000 0.514 371 M N 1.206 120.789 119.600 -0.028 0.000 2.252 371 M HA 0.376 4.681 4.480 -0.293 0.000 0.321 371 M C 1.397 177.704 176.300 0.012 0.000 1.070 371 M CA 1.603 56.875 55.300 -0.047 0.000 1.143 371 M CB 0.403 32.940 32.600 -0.105 0.000 1.498 371 M HN 0.591 nan 8.290 nan 0.000 0.445 372 T N -0.869 113.685 114.554 0.001 0.000 2.807 372 T HA 0.467 4.641 4.350 -0.293 0.000 0.277 372 T C 0.022 174.739 174.700 0.029 0.000 1.006 372 T CA -1.224 60.888 62.100 0.021 0.000 1.006 372 T CB 0.852 69.716 68.868 -0.006 0.000 1.274 372 T HN 0.543 nan 8.240 nan 0.000 0.569 373 N N 0.117 118.840 118.700 0.038 0.000 2.340 373 N HA 0.204 4.768 4.740 -0.293 0.000 0.236 373 N C -1.056 174.440 175.510 -0.024 0.000 1.296 373 N CA -0.178 52.905 53.050 0.056 0.000 0.896 373 N CB -0.117 38.422 38.487 0.086 0.000 1.127 373 N HN 0.700 nan 8.380 nan 0.000 0.442 374 Y N 1.677 121.814 120.300 -0.272 0.000 2.334 374 Y HA 0.341 4.715 4.550 -0.293 0.000 0.328 374 Y C -1.927 173.597 175.900 -0.627 0.000 1.130 374 Y CA -2.097 55.664 58.100 -0.565 0.000 1.163 374 Y CB 1.302 39.174 38.460 -0.980 0.000 1.207 374 Y HN 0.424 nan 8.280 nan 0.000 0.471 375 P HA 0.089 nan 4.420 nan 0.000 0.231 375 P C -1.097 175.845 177.300 -0.596 0.000 1.811 375 P CA 0.109 62.806 63.100 -0.673 0.000 1.051 375 P CB -0.867 30.491 31.700 -0.571 0.000 1.951 376 F N 2.251 122.132 119.950 -0.115 0.000 2.572 376 F HA 0.045 4.394 4.527 -0.298 0.000 0.370 376 F C 1.848 177.644 175.800 -0.006 0.000 1.103 376 F CA 0.567 58.541 58.000 -0.042 0.000 1.286 376 F CB 0.463 39.326 39.000 -0.228 0.000 1.105 376 F HN 0.071 nan 8.300 nan 0.000 0.583 377 K N 0.311 120.827 120.400 0.193 0.000 2.387 377 K HA 0.133 4.278 4.320 -0.293 0.000 0.197 377 K C 0.572 177.272 176.600 0.166 0.000 1.127 377 K CA 0.698 57.065 56.287 0.133 0.000 0.950 377 K CB 0.319 32.859 32.500 0.068 0.000 1.017 377 K HN 0.755 nan 8.250 nan 0.000 0.519 378 T N -3.020 111.655 114.554 0.201 0.000 2.865 378 T HA 0.438 4.613 4.350 -0.293 0.000 0.294 378 T C 1.033 175.907 174.700 0.290 0.000 1.119 378 T CA -0.774 61.443 62.100 0.195 0.000 1.007 378 T CB 1.167 70.112 68.868 0.128 0.000 1.225 378 T HN -0.114 nan 8.240 nan 0.000 0.515 379 L N 0.306 121.673 121.223 0.241 0.000 2.362 379 L HA -0.044 4.121 4.340 -0.293 0.000 0.219 379 L C 2.416 179.437 176.870 0.251 0.000 1.134 379 L CA 0.939 55.938 54.840 0.264 0.000 0.807 379 L CB -0.445 41.666 42.059 0.087 0.000 0.927 379 L HN 0.669 nan 8.230 nan 0.000 0.447 380 Q N -0.501 119.390 119.800 0.152 0.000 2.436 380 Q HA -0.124 4.041 4.340 -0.293 0.000 0.209 380 Q C 1.447 177.509 176.000 0.103 0.000 0.965 380 Q CA 0.792 56.651 55.803 0.093 0.000 0.910 380 Q CB -0.121 28.648 28.738 0.051 0.000 0.980 380 Q HN 0.339 nan 8.270 nan 0.000 0.491 381 D N -0.804 119.677 120.400 0.136 0.000 2.347 381 D HA -0.035 4.430 4.640 -0.293 0.000 0.215 381 D C -0.417 175.845 176.300 -0.063 0.000 0.976 381 D CA 0.426 54.458 54.000 0.052 0.000 0.884 381 D CB 0.143 41.033 40.800 0.151 0.000 0.915 381 D HN 0.159 nan 8.370 nan 0.000 0.526 382 F N 0.203 120.145 119.950 -0.014 0.000 2.385 382 F HA 0.175 4.523 4.527 -0.298 0.000 0.336 382 F C 1.536 177.298 175.800 -0.063 0.000 1.100 382 F CA -0.771 57.156 58.000 -0.122 0.000 1.116 382 F CB 1.388 40.231 39.000 -0.262 0.000 1.166 382 F HN -0.289 nan 8.300 nan 0.000 0.511 383 D N -0.181 120.307 120.400 0.146 0.000 2.422 383 D HA -0.065 4.399 4.640 -0.293 0.000 0.218 383 D C 0.106 176.478 176.300 0.121 0.000 1.047 383 D CA 0.046 54.135 54.000 0.149 0.000 0.885 383 D CB 0.068 41.026 40.800 0.263 0.000 1.035 383 D HN 0.409 nan 8.370 nan 0.000 0.502 384 D N 1.011 121.477 120.400 0.110 0.000 2.581 384 D HA -0.125 4.339 4.640 -0.293 0.000 0.238 384 D C 1.486 177.690 176.300 -0.159 0.000 1.145 384 D CA 0.142 54.137 54.000 -0.007 0.000 0.866 384 D CB 0.312 41.100 40.800 -0.019 0.000 1.151 384 D HN 0.360 nan 8.370 nan 0.000 0.500 385 I N 3.254 123.675 120.570 -0.247 0.000 2.335 385 I HA -0.243 3.751 4.170 -0.293 0.000 0.251 385 I C 1.875 177.653 176.117 -0.566 0.000 1.129 385 I CA 1.317 62.402 61.300 -0.359 0.000 1.402 385 I CB 0.053 37.815 38.000 -0.396 0.000 1.069 385 I HN 0.574 nan 8.210 nan 0.000 0.424 386 E N 0.157 119.890 120.200 -0.777 0.000 2.110 386 E HA -0.198 3.976 4.350 -0.293 0.000 0.193 386 E C 2.129 178.244 176.600 -0.808 0.000 0.988 386 E CA 1.609 57.518 56.400 -0.818 0.000 0.804 386 E CB 0.086 29.415 29.700 -0.619 0.000 0.745 386 E HN 0.467 nan 8.360 nan 0.000 0.458 387 V N 1.251 120.857 119.914 -0.512 0.000 2.427 387 V HA -0.222 3.723 4.120 -0.293 0.000 0.248 387 V C 2.190 178.146 176.094 -0.230 0.000 1.051 387 V CA 1.836 63.920 62.300 -0.360 0.000 1.048 387 V CB -0.383 31.213 31.823 -0.380 0.000 0.666 387 V HN 0.220 nan 8.190 nan 0.000 0.456 388 K N 0.389 120.661 120.400 -0.212 0.000 2.147 388 K HA -0.101 4.044 4.320 -0.293 0.000 0.205 388 K C 2.244 178.826 176.600 -0.030 0.000 1.049 388 K CA 1.378 57.601 56.287 -0.108 0.000 0.936 388 K CB -0.556 31.873 32.500 -0.120 0.000 0.722 388 K HN 0.562 nan 8.250 nan 0.000 0.446 389 G N 0.813 109.530 108.800 -0.138 0.000 2.402 389 G HA2 -0.209 3.575 3.960 -0.293 0.000 0.216 389 G HA3 -0.209 3.575 3.960 -0.293 0.000 0.216 389 G C 1.173 176.122 174.900 0.083 0.000 1.162 389 G CA 0.446 45.519 45.100 -0.045 0.000 0.777 389 G HN 0.106 nan 8.290 nan 0.000 0.539 390 F N 0.006 119.971 119.950 0.025 0.000 2.171 390 F HA 0.125 4.473 4.527 -0.298 0.000 0.300 390 F C 2.180 177.961 175.800 -0.032 0.000 1.090 390 F CA -0.152 57.822 58.000 -0.042 0.000 1.293 390 F CB -1.006 37.717 39.000 -0.463 0.000 1.013 390 F HN 0.170 nan 8.300 nan 0.000 0.486 391 F N 1.115 121.069 119.950 0.007 0.000 2.146 391 F HA -0.224 4.126 4.527 -0.295 0.000 0.298 391 F C 2.681 178.481 175.800 -0.000 0.000 1.096 391 F CA 1.976 59.951 58.000 -0.041 0.000 1.275 391 F CB -0.635 38.321 39.000 -0.074 0.000 1.008 391 F HN 0.079 nan 8.300 nan 0.000 0.480 392 Q N -0.099 119.854 119.800 0.255 0.000 2.079 392 Q HA -0.209 3.956 4.340 -0.293 0.000 0.200 392 Q C 1.472 177.480 176.000 0.013 0.000 0.974 392 Q CA 2.092 57.982 55.803 0.145 0.000 0.840 392 Q CB -0.285 28.527 28.738 0.123 0.000 0.898 392 Q HN 0.322 nan 8.270 nan 0.000 0.430 393 D N -1.023 119.379 120.400 0.002 0.000 2.249 393 D HA -0.054 4.410 4.640 -0.293 0.000 0.205 393 D C 0.931 176.963 176.300 -0.447 0.000 0.962 393 D CA 0.969 54.843 54.000 -0.211 0.000 0.860 393 D CB 0.150 40.810 40.800 -0.233 0.000 0.955 393 D HN 0.420 nan 8.370 nan 0.000 0.505 394 Y N -0.791 119.481 120.300 -0.047 0.000 2.589 394 Y HA 0.123 4.497 4.550 -0.293 0.000 0.271 394 Y C 2.138 177.924 175.900 -0.190 0.000 1.107 394 Y CA -0.022 58.038 58.100 -0.067 0.000 1.273 394 Y CB 0.261 38.691 38.460 -0.051 0.000 1.266 394 Y HN -0.226 nan 8.280 nan 0.000 0.504 395 V N 0.115 119.867 119.914 -0.270 0.000 2.341 395 V HA -0.137 3.808 4.120 -0.293 0.000 0.240 395 V C 1.709 177.554 176.094 -0.415 0.000 1.035 395 V CA 1.672 63.661 62.300 -0.519 0.000 1.033 395 V CB -0.376 30.671 31.823 -1.293 0.000 0.678 395 V HN 0.286 nan 8.190 nan 0.000 0.464 396 E N 0.792 120.751 120.200 -0.401 0.000 2.333 396 E HA -0.170 4.005 4.350 -0.293 0.000 0.198 396 E C 2.005 178.549 176.600 -0.093 0.000 1.007 396 E CA 1.648 57.953 56.400 -0.159 0.000 0.845 396 E CB -0.189 29.502 29.700 -0.016 0.000 0.766 396 E HN 0.795 nan 8.360 nan 0.000 0.507 397 T N -3.347 111.143 114.554 -0.106 0.000 3.081 397 T HA 0.243 4.417 4.350 -0.293 0.000 0.250 397 T C 1.543 176.212 174.700 -0.052 0.000 1.100 397 T CA 0.346 62.401 62.100 -0.075 0.000 1.038 397 T CB 0.595 69.401 68.868 -0.103 0.000 0.962 397 T HN 0.241 nan 8.240 nan 0.000 0.516 398 G N 1.794 110.559 108.800 -0.058 0.000 2.159 398 G HA2 -0.303 3.481 3.960 -0.293 0.000 0.256 398 G HA3 -0.303 3.481 3.960 -0.293 0.000 0.256 398 G C 0.822 175.729 174.900 0.011 0.000 0.977 398 G CA 0.471 45.554 45.100 -0.028 0.000 0.652 398 G HN 0.557 nan 8.290 nan 0.000 0.531 399 K N -0.071 120.355 120.400 0.043 0.000 2.155 399 K HA 0.439 4.583 4.320 -0.293 0.000 0.203 399 K C 1.227 177.929 176.600 0.170 0.000 1.052 399 K CA 1.270 57.633 56.287 0.127 0.000 0.948 399 K CB 0.153 32.789 32.500 0.227 0.000 0.728 399 K HN 0.873 nan 8.250 nan 0.000 0.448 400 A N 0.708 123.613 122.820 0.142 0.000 2.594 400 A HA 0.413 4.558 4.320 -0.293 0.000 0.291 400 A C -0.488 177.105 177.584 0.015 0.000 1.105 400 A CA -0.837 51.284 52.037 0.140 0.000 0.694 400 A CB 1.175 20.352 19.000 0.295 0.000 1.291 400 A HN 0.124 nan 8.150 nan 0.000 0.410 401 T N -1.274 113.294 114.554 0.023 0.000 2.874 401 T HA 0.571 4.745 4.350 -0.293 0.000 0.281 401 T C 1.352 176.024 174.700 -0.046 0.000 0.994 401 T CA 0.204 62.294 62.100 -0.017 0.000 1.015 401 T CB 1.325 70.205 68.868 0.020 0.000 1.028 401 T HN 1.724 nan 8.240 nan 0.000 0.523 402 A N 0.786 123.585 122.820 -0.034 0.000 1.908 402 A HA 0.057 4.201 4.320 -0.293 0.000 0.218 402 A C 2.598 180.205 177.584 0.038 0.000 1.181 402 A CA 2.180 54.232 52.037 0.026 0.000 0.627 402 A CB -1.808 17.281 19.000 0.148 0.000 0.818 402 A HN 1.172 nan 8.150 nan 0.000 0.445 403 E N 0.202 120.431 120.200 0.047 0.000 2.110 403 E HA -0.224 3.951 4.350 -0.293 0.000 0.193 403 E C 1.747 178.381 176.600 0.056 0.000 0.988 403 E CA 1.492 57.927 56.400 0.058 0.000 0.804 403 E CB -0.779 28.955 29.700 0.058 0.000 0.745 403 E HN 0.859 nan 8.360 nan 0.000 0.458 404 E N -0.559 119.677 120.200 0.059 0.000 2.106 404 E HA -0.069 4.105 4.350 -0.293 0.000 0.192 404 E C 2.188 178.855 176.600 0.111 0.000 0.984 404 E CA 0.981 57.446 56.400 0.108 0.000 0.806 404 E CB -0.099 29.696 29.700 0.159 0.000 0.750 404 E HN 0.407 nan 8.360 nan 0.000 0.458 405 L N 1.135 122.331 121.223 -0.044 0.000 2.027 405 L HA -0.143 4.021 4.340 -0.293 0.000 0.206 405 L C 2.190 178.962 176.870 -0.163 0.000 1.074 405 L CA 1.341 56.002 54.840 -0.297 0.000 0.745 405 L CB -0.636 41.163 42.059 -0.433 0.000 0.898 405 L HN 0.136 nan 8.230 nan 0.000 0.433 406 L N -0.688 120.496 121.223 -0.064 0.000 1.971 406 L HA -0.230 3.934 4.340 -0.293 0.000 0.215 406 L C 2.361 179.281 176.870 0.083 0.000 1.072 406 L CA 2.692 57.545 54.840 0.022 0.000 0.758 406 L CB -1.396 40.731 42.059 0.113 0.000 0.889 406 L HN 0.374 nan 8.230 nan 0.000 0.433 407 T N 0.419 115.023 114.554 0.084 0.000 2.685 407 T HA -0.193 3.982 4.350 -0.293 0.000 0.268 407 T C 1.745 176.490 174.700 0.077 0.000 1.034 407 T CA 1.913 64.067 62.100 0.091 0.000 1.149 407 T CB -0.361 68.553 68.868 0.076 0.000 0.860 407 T HN 0.467 nan 8.240 nan 0.000 0.449 408 N N 0.235 118.966 118.700 0.051 0.000 2.251 408 N HA 0.021 4.586 4.740 -0.293 0.000 0.181 408 N C 1.940 177.455 175.510 0.008 0.000 1.019 408 N CA 0.565 53.617 53.050 0.003 0.000 0.862 408 N CB -0.471 37.950 38.487 -0.110 0.000 0.992 408 N HN 0.148 nan 8.380 nan 0.000 0.429 409 V N 1.971 121.872 119.914 -0.022 0.000 2.913 409 V HA -0.075 3.870 4.120 -0.293 0.000 0.260 409 V C 2.159 178.277 176.094 0.039 0.000 1.098 409 V CA 1.375 63.623 62.300 -0.087 0.000 1.121 409 V CB -0.647 30.967 31.823 -0.348 0.000 0.714 409 V HN 0.242 nan 8.190 nan 0.000 0.487 410 A N -0.481 122.447 122.820 0.180 0.000 2.015 410 A HA -0.062 4.082 4.320 -0.293 0.000 0.219 410 A C 2.013 179.785 177.584 0.314 0.000 1.163 410 A CA 1.641 53.923 52.037 0.409 0.000 0.646 410 A CB -0.329 18.921 19.000 0.417 0.000 0.806 410 A HN 0.583 nan 8.150 nan 0.000 0.448 411 L N -0.810 120.512 121.223 0.165 0.000 2.446 411 L HA -0.000 4.164 4.340 -0.293 0.000 0.219 411 L C 2.401 179.297 176.870 0.045 0.000 1.116 411 L CA 1.430 56.330 54.840 0.101 0.000 0.844 411 L CB -0.141 41.948 42.059 0.049 0.000 0.970 411 L HN 0.602 nan 8.230 nan 0.000 0.457 412 T N -5.903 108.679 114.554 0.047 0.000 2.955 412 T HA 0.075 4.249 4.350 -0.293 0.000 0.251 412 T C 0.998 175.735 174.700 0.062 0.000 1.002 412 T CA -0.072 62.032 62.100 0.007 0.000 0.970 412 T CB 0.133 68.998 68.868 -0.005 0.000 1.091 412 T HN 0.030 nan 8.240 nan 0.000 0.495 413 S N 1.257 117.026 115.700 0.114 0.000 2.561 413 S HA 0.038 4.332 4.470 -0.293 0.000 0.294 413 S C 1.513 176.183 174.600 0.116 0.000 1.294 413 S CA -0.352 57.924 58.200 0.127 0.000 1.055 413 S CB 0.388 63.701 63.200 0.189 0.000 0.819 413 S HN 0.490 nan 8.310 nan 0.000 0.503 414 R N 2.367 122.909 120.500 0.070 0.000 2.148 414 R HA -0.064 4.101 4.340 -0.293 0.000 0.227 414 R C 1.032 177.374 176.300 0.070 0.000 1.103 414 R CA 1.299 57.410 56.100 0.019 0.000 0.983 414 R CB -0.293 29.991 30.300 -0.027 0.000 0.874 414 R HN 0.625 nan 8.270 nan 0.000 0.451 415 D N 0.582 121.072 120.400 0.151 0.000 2.309 415 D HA -0.101 4.364 4.640 -0.293 0.000 0.212 415 D C 1.299 177.748 176.300 0.248 0.000 0.968 415 D CA 0.677 54.793 54.000 0.194 0.000 0.882 415 D CB -0.236 40.687 40.800 0.204 0.000 0.918 415 D HN 0.178 nan 8.370 nan 0.000 0.503 416 N N 0.463 119.343 118.700 0.300 0.000 2.289 416 N HA -0.104 4.460 4.740 -0.293 0.000 0.184 416 N C 1.427 177.017 175.510 0.133 0.000 1.016 416 N CA 0.886 54.089 53.050 0.254 0.000 0.872 416 N CB 0.134 38.768 38.487 0.244 0.000 0.973 416 N HN 0.134 nan 8.380 nan 0.000 0.433 417 A N 0.233 123.112 122.820 0.099 0.000 2.308 417 A HA 0.155 4.300 4.320 -0.293 0.000 0.217 417 A C 1.742 179.440 177.584 0.189 0.000 1.216 417 A CA 0.000 52.127 52.037 0.149 0.000 0.864 417 A CB 0.207 19.150 19.000 -0.096 0.000 0.902 417 A HN 0.140 nan 8.150 nan 0.000 0.499 418 R N 0.368 120.912 120.500 0.073 0.000 2.362 418 R HA 0.077 4.241 4.340 -0.293 0.000 0.227 418 R C 0.338 176.668 176.300 0.050 0.000 0.905 418 R CA 0.589 56.747 56.100 0.096 0.000 1.067 418 R CB 0.088 30.503 30.300 0.191 0.000 1.078 418 R HN 0.514 nan 8.270 nan 0.000 0.516 419 T N 0.196 114.687 114.554 -0.104 0.000 2.930 419 T HA 0.185 4.359 4.350 -0.293 0.000 0.306 419 T C -2.388 172.168 174.700 -0.239 0.000 1.045 419 T CA -1.746 60.181 62.100 -0.289 0.000 1.134 419 T CB 0.954 69.638 68.868 -0.307 0.000 0.961 419 T HN -0.187 nan 8.240 nan 0.000 0.545 420 P HA 0.010 nan 4.420 nan 0.000 0.261 420 P C -0.276 176.844 177.300 -0.300 0.000 1.165 420 P CA -0.125 62.599 63.100 -0.628 0.000 0.759 420 P CB 0.022 31.120 31.700 -1.003 0.000 0.772 421 F N 3.584 123.345 119.950 -0.316 0.000 2.602 421 F HA -0.026 4.320 4.527 -0.301 0.000 0.367 421 F C 0.763 176.287 175.800 -0.461 0.000 1.126 421 F CA 0.415 58.192 58.000 -0.371 0.000 1.321 421 F CB 0.332 39.042 39.000 -0.482 0.000 1.094 421 F HN 0.306 nan 8.300 nan 0.000 0.594 422 Q N 6.246 125.549 119.800 -0.828 0.000 2.503 422 Q HA 0.066 4.231 4.340 -0.293 0.000 0.227 422 Q C -0.077 175.699 176.000 -0.373 0.000 1.109 422 Q CA -0.207 55.336 55.803 -0.434 0.000 0.922 422 Q CB 0.409 28.969 28.738 -0.297 0.000 1.249 422 Q HN 0.897 nan 8.270 nan 0.000 0.530 423 W N 1.920 123.295 121.300 0.125 0.000 2.407 423 W HA -0.138 4.347 4.660 -0.291 0.000 0.305 423 W C 0.603 177.139 176.519 0.029 0.000 1.196 423 W CA 0.904 58.307 57.345 0.096 0.000 1.311 423 W CB 0.384 29.851 29.460 0.013 0.000 1.135 423 W HN 0.612 nan 8.180 nan 0.000 0.514 424 D N -2.744 117.808 120.400 0.253 0.000 2.946 424 D HA 0.041 4.506 4.640 -0.293 0.000 0.337 424 D C -0.466 175.965 176.300 0.217 0.000 1.332 424 D CA -0.358 53.750 54.000 0.179 0.000 0.935 424 D CB -0.005 40.883 40.800 0.147 0.000 1.440 424 D HN -0.125 nan 8.370 nan 0.000 0.540 425 D N -0.990 119.525 120.400 0.192 0.000 2.395 425 D HA 0.159 4.623 4.640 -0.293 0.000 0.226 425 D C 0.295 176.765 176.300 0.283 0.000 1.146 425 D CA -0.288 53.876 54.000 0.274 0.000 0.830 425 D CB -0.383 40.478 40.800 0.102 0.000 0.958 425 D HN 0.411 nan 8.370 nan 0.000 0.501 426 S N -0.346 115.469 115.700 0.193 0.000 2.625 426 S HA 0.542 4.836 4.470 -0.293 0.000 0.262 426 S C 0.795 175.467 174.600 0.120 0.000 1.223 426 S CA -0.557 57.720 58.200 0.128 0.000 0.993 426 S CB 0.420 63.661 63.200 0.069 0.000 1.051 426 S HN 0.340 nan 8.310 nan 0.000 0.562 427 A N 0.620 123.477 122.820 0.061 0.000 2.566 427 A HA 0.243 4.387 4.320 -0.293 0.000 0.245 427 A C 0.640 178.180 177.584 -0.073 0.000 1.056 427 A CA 0.340 52.389 52.037 0.019 0.000 0.757 427 A CB -1.753 17.257 19.000 0.016 0.000 0.979 427 A HN 1.011 nan 8.150 nan 0.000 0.508 428 N N 0.722 119.293 118.700 -0.215 0.000 2.725 428 N HA -0.160 4.404 4.740 -0.293 0.000 0.251 428 N C 0.522 175.833 175.510 -0.331 0.000 1.031 428 N CA 0.869 53.732 53.050 -0.312 0.000 0.720 428 N CB -1.219 37.238 38.487 -0.050 0.000 0.930 428 N HN 2.028 nan 8.380 nan 0.000 0.543 429 A N -1.289 121.152 122.820 -0.631 0.000 2.774 429 A HA -0.103 4.041 4.320 -0.293 0.000 0.290 429 A C 1.775 179.421 177.584 0.103 0.000 1.484 429 A CA 1.857 53.755 52.037 -0.233 0.000 0.863 429 A CB -2.001 16.845 19.000 -0.257 0.000 0.989 429 A HN 1.960 nan 8.150 nan 0.000 0.554 430 G N -3.217 105.638 108.800 0.093 0.000 2.155 430 G HA2 -0.331 3.454 3.960 -0.293 0.000 0.257 430 G HA3 -0.331 3.454 3.960 -0.293 0.000 0.257 430 G C 0.627 175.654 174.900 0.213 0.000 0.983 430 G CA 1.185 46.368 45.100 0.138 0.000 0.676 430 G HN 1.945 nan 8.290 nan 0.000 0.528 431 F N 1.019 121.053 119.950 0.140 0.000 2.187 431 F HA 0.401 4.754 4.527 -0.290 0.000 0.295 431 F C 1.210 177.049 175.800 0.064 0.000 1.091 431 F CA 2.112 60.224 58.000 0.187 0.000 1.308 431 F CB 0.299 39.387 39.000 0.148 0.000 1.030 431 F HN 0.342 nan 8.300 nan 0.000 0.487 432 T N -1.571 112.847 114.554 -0.226 0.000 2.868 432 T HA 0.321 4.495 4.350 -0.293 0.000 0.306 432 T C 0.512 175.139 174.700 -0.122 0.000 1.224 432 T CA 0.028 61.933 62.100 -0.325 0.000 1.012 432 T CB 1.364 70.025 68.868 -0.346 0.000 1.221 432 T HN 0.133 nan 8.240 nan 0.000 0.499 433 T N -0.336 114.149 114.554 -0.115 0.000 3.086 433 T HA 0.433 4.607 4.350 -0.293 0.000 0.250 433 T C 1.064 175.742 174.700 -0.038 0.000 1.074 433 T CA 0.479 62.541 62.100 -0.064 0.000 0.988 433 T CB 0.103 68.932 68.868 -0.066 0.000 0.988 433 T HN 0.706 nan 8.240 nan 0.000 0.530 434 G N 0.653 109.432 108.800 -0.035 0.000 3.099 434 G HA2 0.514 4.299 3.960 -0.293 0.000 0.151 434 G HA3 0.514 4.299 3.960 -0.293 0.000 0.151 434 G C -1.124 173.791 174.900 0.026 0.000 1.265 434 G CA -0.976 44.122 45.100 -0.004 0.000 0.981 434 G HN 0.362 nan 8.290 nan 0.000 0.601 435 K N 2.029 122.458 120.400 0.048 0.000 2.281 435 K HA 0.350 4.495 4.320 -0.293 0.000 0.272 435 K C -2.314 174.360 176.600 0.124 0.000 1.048 435 K CA -1.872 54.455 56.287 0.066 0.000 0.898 435 K CB 1.521 34.051 32.500 0.050 0.000 1.128 435 K HN 0.164 nan 8.250 nan 0.000 0.460 436 P HA -0.118 nan 4.420 nan 0.000 0.265 436 P C 0.875 178.263 177.300 0.147 0.000 1.193 436 P CA -0.138 63.118 63.100 0.261 0.000 0.765 436 P CB 0.294 32.088 31.700 0.157 0.000 0.823 437 W N 4.309 125.702 121.300 0.155 0.000 2.364 437 W HA -0.013 4.466 4.660 -0.302 0.000 0.281 437 W C -0.804 175.735 176.519 0.033 0.000 1.219 437 W CA 0.338 57.737 57.345 0.089 0.000 1.220 437 W CB -0.833 28.695 29.460 0.114 0.000 1.127 437 W HN 0.142 nan 8.180 nan 0.000 0.556 438 L N 1.932 122.509 121.223 -1.076 0.000 2.410 438 L HA 0.422 4.586 4.340 -0.293 0.000 0.270 438 L C -0.026 176.429 176.870 -0.691 0.000 0.983 438 L CA -1.469 52.708 54.840 -1.104 0.000 0.822 438 L CB 1.709 42.666 42.059 -1.837 0.000 1.285 438 L HN -0.226 nan 8.230 nan 0.000 0.409 439 K N 2.966 123.048 120.400 -0.531 0.000 2.524 439 K HA 0.194 4.339 4.320 -0.293 0.000 0.279 439 K C -0.545 175.811 176.600 -0.407 0.000 0.993 439 K CA -0.154 55.904 56.287 -0.381 0.000 1.030 439 K CB 0.483 32.819 32.500 -0.274 0.000 0.891 439 K HN 0.437 nan 8.250 nan 0.000 0.488 440 V N 3.328 123.116 119.914 -0.209 0.000 2.715 440 V HA -0.050 3.895 4.120 -0.293 0.000 0.299 440 V C 0.780 176.924 176.094 0.083 0.000 1.054 440 V CA -0.616 61.593 62.300 -0.153 0.000 1.077 440 V CB 0.856 32.546 31.823 -0.221 0.000 0.972 440 V HN 0.745 nan 8.190 nan 0.000 0.484 441 N N 5.108 123.883 118.700 0.125 0.000 2.468 441 N HA 0.098 4.663 4.740 -0.293 0.000 0.265 441 N C -1.710 173.918 175.510 0.197 0.000 1.199 441 N CA -1.429 51.741 53.050 0.201 0.000 0.928 441 N CB 1.656 40.199 38.487 0.093 0.000 1.059 441 N HN 0.299 nan 8.380 nan 0.000 0.467 442 P HA -0.137 nan 4.420 nan 0.000 0.218 442 P C 0.429 177.687 177.300 -0.070 0.000 1.146 442 P CA 1.188 64.328 63.100 0.066 0.000 0.813 442 P CB 0.050 31.713 31.700 -0.062 0.000 0.778 443 N N -0.560 118.099 118.700 -0.069 0.000 2.567 443 N HA -0.183 4.382 4.740 -0.293 0.000 0.195 443 N C 1.193 176.639 175.510 -0.107 0.000 1.242 443 N CA 0.307 53.286 53.050 -0.117 0.000 0.884 443 N CB -1.695 36.736 38.487 -0.094 0.000 1.007 443 N HN 0.353 nan 8.380 nan 0.000 0.450 444 Y N -0.747 119.508 120.300 -0.075 0.000 2.497 444 Y HA 0.019 4.393 4.550 -0.293 0.000 0.292 444 Y C 1.966 177.834 175.900 -0.054 0.000 1.137 444 Y CA 0.904 58.958 58.100 -0.076 0.000 1.285 444 Y CB -1.147 37.275 38.460 -0.064 0.000 0.991 444 Y HN 0.142 nan 8.280 nan 0.000 0.556 445 T N -2.681 111.452 114.554 -0.703 0.000 2.915 445 T HA -0.084 4.090 4.350 -0.293 0.000 0.269 445 T C 1.180 175.756 174.700 -0.207 0.000 1.071 445 T CA 1.559 63.364 62.100 -0.493 0.000 1.132 445 T CB -0.140 68.439 68.868 -0.482 0.000 0.878 445 T HN 0.382 nan 8.240 nan 0.000 0.479 446 E N 0.543 120.644 120.200 -0.166 0.000 2.290 446 E HA 0.392 4.567 4.350 -0.293 0.000 0.199 446 E C 0.346 176.909 176.600 -0.061 0.000 0.912 446 E CA 0.181 56.523 56.400 -0.097 0.000 0.924 446 E CB 0.346 29.990 29.700 -0.095 0.000 0.901 446 E HN 0.554 nan 8.360 nan 0.000 0.487 447 I N 2.725 123.258 120.570 -0.061 0.000 2.307 447 I HA 0.290 4.285 4.170 -0.293 0.000 0.287 447 I C -0.849 175.235 176.117 -0.054 0.000 1.054 447 I CA -0.675 60.594 61.300 -0.052 0.000 1.218 447 I CB 0.074 38.035 38.000 -0.065 0.000 1.398 447 I HN 0.054 nan 8.210 nan 0.000 0.475 448 N N 3.877 122.551 118.700 -0.044 0.000 2.598 448 N HA 0.489 5.054 4.740 -0.293 0.000 0.263 448 N C 0.122 175.617 175.510 -0.026 0.000 1.254 448 N CA -0.646 52.373 53.050 -0.052 0.000 0.863 448 N CB 1.417 39.932 38.487 0.046 0.000 1.586 448 N HN 0.269 nan 8.380 nan 0.000 0.491 449 A N 1.315 124.116 122.820 -0.031 0.000 1.873 449 A HA -0.054 4.091 4.320 -0.293 0.000 0.218 449 A C 2.197 179.804 177.584 0.039 0.000 1.193 449 A CA 2.549 54.610 52.037 0.039 0.000 0.629 449 A CB -1.580 17.472 19.000 0.087 0.000 0.826 449 A HN 0.998 nan 8.150 nan 0.000 0.447 450 A N -0.677 122.189 122.820 0.077 0.000 1.917 450 A HA -0.233 3.912 4.320 -0.293 0.000 0.219 450 A C 2.303 179.905 177.584 0.029 0.000 1.182 450 A CA 1.920 53.991 52.037 0.057 0.000 0.633 450 A CB -0.539 18.505 19.000 0.074 0.000 0.819 450 A HN 0.546 nan 8.150 nan 0.000 0.448 451 R N -0.304 120.214 120.500 0.031 0.000 2.115 451 R HA -0.103 4.061 4.340 -0.293 0.000 0.230 451 R C 1.789 178.106 176.300 0.029 0.000 1.111 451 R CA 1.585 57.700 56.100 0.025 0.000 0.976 451 R CB -0.163 30.148 30.300 0.019 0.000 0.870 451 R HN 0.718 nan 8.270 nan 0.000 0.445 452 E N -0.013 120.204 120.200 0.028 0.000 2.250 452 E HA -0.053 4.122 4.350 -0.293 0.000 0.192 452 E C 2.017 178.630 176.600 0.022 0.000 0.986 452 E CA 0.532 56.971 56.400 0.065 0.000 0.849 452 E CB 0.088 29.865 29.700 0.129 0.000 0.797 452 E HN 0.361 nan 8.360 nan 0.000 0.482 453 I N 1.080 121.563 120.570 -0.144 0.000 2.264 453 I HA -0.173 3.821 4.170 -0.293 0.000 0.248 453 I C 2.286 178.397 176.117 -0.011 0.000 1.111 453 I CA 1.333 62.467 61.300 -0.276 0.000 1.382 453 I CB -0.270 37.578 38.000 -0.252 0.000 1.060 453 I HN 0.121 nan 8.210 nan 0.000 0.418 454 G N -0.525 108.289 108.800 0.023 0.000 3.042 454 G HA2 -0.093 3.692 3.960 -0.293 0.000 0.212 454 G HA3 -0.093 3.692 3.960 -0.293 0.000 0.212 454 G C 0.047 174.993 174.900 0.075 0.000 1.166 454 G CA -0.053 45.080 45.100 0.054 0.000 0.767 454 G HN 0.247 nan 8.290 nan 0.000 0.546 455 D N -0.082 120.375 120.400 0.094 0.000 2.392 455 D HA 0.366 4.831 4.640 -0.293 0.000 0.228 455 D C -1.633 174.750 176.300 0.139 0.000 1.074 455 D CA -2.466 51.594 54.000 0.100 0.000 0.838 455 D CB 2.032 42.883 40.800 0.084 0.000 1.067 455 D HN -0.127 nan 8.370 nan 0.000 0.511 456 P HA -0.105 nan 4.420 nan 0.000 0.220 456 P C 0.317 177.702 177.300 0.142 0.000 1.144 456 P CA 1.180 64.360 63.100 0.133 0.000 0.800 456 P CB 0.253 32.013 31.700 0.100 0.000 0.772 457 K N -0.936 119.536 120.400 0.120 0.000 2.358 457 K HA 0.133 4.277 4.320 -0.293 0.000 0.197 457 K C 0.811 177.479 176.600 0.113 0.000 1.025 457 K CA -0.039 56.310 56.287 0.104 0.000 1.104 457 K CB 0.210 32.747 32.500 0.062 0.000 0.855 457 K HN 0.191 nan 8.250 nan 0.000 0.531 458 S N -0.424 115.371 115.700 0.158 0.000 2.596 458 S HA 0.051 4.345 4.470 -0.293 0.000 0.260 458 S C 1.546 176.289 174.600 0.238 0.000 1.336 458 S CA -0.804 57.504 58.200 0.179 0.000 0.993 458 S CB 1.240 64.570 63.200 0.216 0.000 0.923 458 S HN -0.114 nan 8.310 nan 0.000 0.567 459 V N 1.241 121.297 119.914 0.237 0.000 2.407 459 V HA -0.138 3.807 4.120 -0.293 0.000 0.248 459 V C 2.023 178.390 176.094 0.455 0.000 1.055 459 V CA 2.172 64.662 62.300 0.316 0.000 1.049 459 V CB -1.522 30.462 31.823 0.268 0.000 0.662 459 V HN 0.932 nan 8.190 nan 0.000 0.455 460 Y N 1.626 122.090 120.300 0.273 0.000 2.097 460 Y HA -0.283 4.091 4.550 -0.294 0.000 0.282 460 Y C 2.717 178.784 175.900 0.279 0.000 1.152 460 Y CA 2.100 60.361 58.100 0.268 0.000 1.136 460 Y CB -0.478 38.115 38.460 0.221 0.000 0.975 460 Y HN 0.209 nan 8.280 nan 0.000 0.498 461 S N 0.278 116.193 115.700 0.358 0.000 2.399 461 S HA -0.188 4.107 4.470 -0.293 0.000 0.231 461 S C 1.723 176.408 174.600 0.141 0.000 1.022 461 S CA 1.335 59.660 58.200 0.209 0.000 0.983 461 S CB -0.804 62.571 63.200 0.291 0.000 0.803 461 S HN 0.566 nan 8.310 nan 0.000 0.480 462 F N 1.128 121.122 119.950 0.073 0.000 2.113 462 F HA -0.056 4.294 4.527 -0.295 0.000 0.297 462 F C 1.956 177.743 175.800 -0.023 0.000 1.103 462 F CA 0.954 58.966 58.000 0.020 0.000 1.248 462 F CB -0.614 38.400 39.000 0.023 0.000 0.999 462 F HN 0.137 nan 8.300 nan 0.000 0.475 463 Y N 0.262 120.558 120.300 -0.007 0.000 2.097 463 Y HA -0.270 4.102 4.550 -0.297 0.000 0.282 463 Y C 2.865 178.629 175.900 -0.226 0.000 1.152 463 Y CA 2.321 60.357 58.100 -0.106 0.000 1.136 463 Y CB -0.679 37.765 38.460 -0.027 0.000 0.975 463 Y HN -0.044 nan 8.280 nan 0.000 0.498 464 R N 0.398 120.807 120.500 -0.151 0.000 2.096 464 R HA -0.216 3.949 4.340 -0.293 0.000 0.240 464 R C 1.906 178.112 176.300 -0.156 0.000 1.139 464 R CA 2.005 57.975 56.100 -0.215 0.000 0.952 464 R CB -0.257 29.842 30.300 -0.334 0.000 0.854 464 R HN 0.359 nan 8.270 nan 0.000 0.436 465 N N 0.547 119.144 118.700 -0.172 0.000 2.166 465 N HA -0.157 4.407 4.740 -0.293 0.000 0.186 465 N C 1.887 177.238 175.510 -0.265 0.000 1.019 465 N CA 1.157 54.097 53.050 -0.184 0.000 0.856 465 N CB -0.211 38.171 38.487 -0.174 0.000 0.993 465 N HN 0.283 nan 8.380 nan 0.000 0.426 466 L N 0.847 121.833 121.223 -0.394 0.000 2.083 466 L HA -0.062 4.102 4.340 -0.293 0.000 0.209 466 L C 2.183 178.896 176.870 -0.263 0.000 1.083 466 L CA 0.789 55.390 54.840 -0.399 0.000 0.752 466 L CB -0.303 41.449 42.059 -0.512 0.000 0.899 466 L HN 0.096 nan 8.230 nan 0.000 0.433 467 I N -1.019 119.420 120.570 -0.218 0.000 2.286 467 I HA -0.260 3.734 4.170 -0.293 0.000 0.248 467 I C 2.546 178.485 176.117 -0.296 0.000 1.115 467 I CA 1.051 62.196 61.300 -0.259 0.000 1.392 467 I CB -0.217 37.678 38.000 -0.175 0.000 1.065 467 I HN 0.176 nan 8.210 nan 0.000 0.418 468 S N 0.911 116.526 115.700 -0.140 0.000 2.368 468 S HA -0.080 4.214 4.470 -0.293 0.000 0.224 468 S C 2.020 176.591 174.600 -0.047 0.000 1.029 468 S CA 1.146 59.328 58.200 -0.030 0.000 0.988 468 S CB -0.262 62.927 63.200 -0.018 0.000 0.838 468 S HN 0.332 nan 8.310 nan 0.000 0.462 469 I N 1.176 121.679 120.570 -0.112 0.000 2.226 469 I HA -0.201 3.793 4.170 -0.293 0.000 0.245 469 I C 2.740 178.782 176.117 -0.126 0.000 1.100 469 I CA 1.168 62.397 61.300 -0.118 0.000 1.374 469 I CB -0.274 37.627 38.000 -0.163 0.000 1.057 469 I HN 0.211 nan 8.210 nan 0.000 0.413 470 R N 0.298 120.705 120.500 -0.155 0.000 2.075 470 R HA -0.170 3.994 4.340 -0.293 0.000 0.232 470 R C 2.307 178.587 176.300 -0.034 0.000 1.126 470 R CA 1.592 57.612 56.100 -0.134 0.000 0.963 470 R CB -0.299 29.902 30.300 -0.166 0.000 0.858 470 R HN 0.455 nan 8.270 nan 0.000 0.435 471 H N -0.592 118.460 119.070 -0.029 0.000 2.456 471 H HA -0.071 4.309 4.556 -0.293 0.000 0.296 471 H C 1.197 176.511 175.328 -0.023 0.000 1.079 471 H CA 1.380 57.421 56.048 -0.011 0.000 1.322 471 H CB 0.295 30.055 29.762 -0.004 0.000 1.388 471 H HN 0.413 nan 8.280 nan 0.000 0.538 472 E N 0.080 120.329 120.200 0.081 0.000 2.479 472 E HA 0.040 4.214 4.350 -0.293 0.000 0.193 472 E C -0.150 176.442 176.600 -0.013 0.000 1.049 472 E CA 0.250 56.667 56.400 0.029 0.000 0.870 472 E CB 0.815 30.525 29.700 0.016 0.000 0.944 472 E HN 0.140 nan 8.360 nan 0.000 0.492 473 T N 2.030 116.549 114.554 -0.059 0.000 3.060 473 T HA 0.162 4.337 4.350 -0.293 0.000 0.367 473 T C -2.207 172.431 174.700 -0.105 0.000 1.229 473 T CA -1.549 60.466 62.100 -0.142 0.000 1.104 473 T CB 1.572 70.223 68.868 -0.362 0.000 1.083 473 T HN -0.164 nan 8.240 nan 0.000 0.524 474 P HA -0.223 nan 4.420 nan 0.000 0.217 474 P C 1.686 178.988 177.300 0.002 0.000 1.158 474 P CA 1.201 64.301 63.100 -0.000 0.000 0.887 474 P CB 0.140 31.851 31.700 0.018 0.000 0.792 475 A N -0.893 121.924 122.820 -0.004 0.000 2.032 475 A HA -0.179 3.966 4.320 -0.293 0.000 0.221 475 A C 2.079 179.664 177.584 0.001 0.000 1.165 475 A CA 1.425 53.484 52.037 0.037 0.000 0.645 475 A CB -1.629 17.457 19.000 0.143 0.000 0.807 475 A HN 0.173 nan 8.150 nan 0.000 0.453 476 L N 0.029 121.191 121.223 -0.102 0.000 2.552 476 L HA -0.077 4.088 4.340 -0.293 0.000 0.227 476 L C 2.419 179.299 176.870 0.017 0.000 1.146 476 L CA 1.038 55.833 54.840 -0.074 0.000 0.858 476 L CB -0.231 41.726 42.059 -0.170 0.000 0.969 476 L HN 0.668 nan 8.230 nan 0.000 0.451 477 S N -2.357 113.382 115.700 0.065 0.000 3.066 477 S HA -0.046 4.248 4.470 -0.293 0.000 0.235 477 S C 1.668 176.424 174.600 0.261 0.000 0.995 477 S CA 0.471 58.764 58.200 0.154 0.000 0.835 477 S CB -0.252 63.039 63.200 0.152 0.000 0.814 477 S HN 0.290 nan 8.310 nan 0.000 0.594 478 T N 0.213 114.882 114.554 0.192 0.000 3.086 478 T HA 0.430 4.605 4.350 -0.293 0.000 0.250 478 T C 0.947 175.757 174.700 0.182 0.000 1.074 478 T CA 0.167 62.401 62.100 0.225 0.000 0.988 478 T CB -0.319 68.565 68.868 0.027 0.000 0.988 478 T HN 0.535 nan 8.240 nan 0.000 0.530 479 G N 1.886 110.774 108.800 0.146 0.000 2.606 479 G HA2 0.435 4.219 3.960 -0.293 0.000 0.252 479 G HA3 0.435 4.219 3.960 -0.293 0.000 0.252 479 G C 0.172 175.159 174.900 0.146 0.000 1.206 479 G CA -0.317 44.861 45.100 0.129 0.000 0.861 479 G HN 0.562 nan 8.290 nan 0.000 0.561 480 S N -0.885 114.890 115.700 0.125 0.000 2.600 480 S HA 0.369 4.663 4.470 -0.293 0.000 0.265 480 S C -0.627 174.074 174.600 0.169 0.000 1.325 480 S CA -0.348 57.928 58.200 0.126 0.000 1.002 480 S CB 0.979 64.229 63.200 0.083 0.000 0.921 480 S HN 0.761 nan 8.310 nan 0.000 0.554 481 Y N 0.665 120.976 120.300 0.017 0.000 2.425 481 Y HA 0.644 5.023 4.550 -0.285 0.000 0.344 481 Y C -0.380 175.529 175.900 0.015 0.000 0.969 481 Y CA -1.048 57.057 58.100 0.009 0.000 1.052 481 Y CB 1.522 39.936 38.460 -0.077 0.000 1.215 481 Y HN 0.936 nan 8.280 nan 0.000 0.451 482 R N 5.024 125.094 120.500 -0.717 0.000 2.515 482 R HA 0.222 4.387 4.340 -0.293 0.000 0.291 482 R C -1.925 174.006 176.300 -0.615 0.000 1.046 482 R CA -0.655 55.112 56.100 -0.554 0.000 0.914 482 R CB 1.095 31.273 30.300 -0.202 0.000 1.191 482 R HN 0.803 nan 8.270 nan 0.000 0.435 483 D N 5.003 125.099 120.400 -0.507 0.000 2.343 483 D HA 0.084 4.548 4.640 -0.293 0.000 0.255 483 D C 1.299 177.581 176.300 -0.030 0.000 1.187 483 D CA -0.138 53.765 54.000 -0.163 0.000 0.875 483 D CB 0.976 41.788 40.800 0.020 0.000 1.136 483 D HN 0.629 nan 8.370 nan 0.000 0.469 484 I N 1.900 122.501 120.570 0.052 0.000 2.394 484 I HA -0.146 3.849 4.170 -0.293 0.000 0.251 484 I C 0.557 176.729 176.117 0.091 0.000 1.136 484 I CA 0.918 62.267 61.300 0.082 0.000 1.425 484 I CB 0.071 38.177 38.000 0.177 0.000 1.079 484 I HN 0.339 nan 8.210 nan 0.000 0.425 485 D N -0.776 119.691 120.400 0.111 0.000 2.474 485 D HA 0.146 4.610 4.640 -0.293 0.000 0.234 485 D C -2.155 174.191 176.300 0.076 0.000 1.323 485 D CA -1.415 52.637 54.000 0.087 0.000 0.915 485 D CB 1.058 41.924 40.800 0.109 0.000 1.487 485 D HN -0.220 nan 8.370 nan 0.000 0.524 486 P HA -0.116 nan 4.420 nan 0.000 0.220 486 P C 1.123 178.426 177.300 0.006 0.000 1.144 486 P CA 1.074 64.190 63.100 0.026 0.000 0.800 486 P CB 0.278 31.987 31.700 0.015 0.000 0.772 487 S N -3.154 112.553 115.700 0.012 0.000 2.524 487 S HA 0.020 4.315 4.470 -0.293 0.000 0.216 487 S C 1.062 175.662 174.600 -0.001 0.000 0.987 487 S CA -0.261 57.940 58.200 0.002 0.000 0.909 487 S CB -0.862 62.340 63.200 0.003 0.000 0.781 487 S HN 0.014 nan 8.310 nan 0.000 0.521 488 N N 2.210 120.918 118.700 0.014 0.000 2.431 488 N HA 0.257 4.822 4.740 -0.293 0.000 0.265 488 N C 0.289 175.780 175.510 -0.032 0.000 1.184 488 N CA 0.482 53.539 53.050 0.013 0.000 0.943 488 N CB 1.126 39.649 38.487 0.059 0.000 1.080 488 N HN 0.401 nan 8.380 nan 0.000 0.477 489 A N 3.196 125.991 122.820 -0.042 0.000 2.415 489 A HA 0.158 4.302 4.320 -0.293 0.000 0.248 489 A C 0.554 178.083 177.584 -0.092 0.000 1.299 489 A CA -0.074 51.916 52.037 -0.078 0.000 0.899 489 A CB 0.289 19.258 19.000 -0.053 0.000 0.997 489 A HN 0.618 nan 8.150 nan 0.000 0.506 490 D N -1.535 118.824 120.400 -0.068 0.000 2.766 490 D HA 0.219 4.683 4.640 -0.293 0.000 0.284 490 D C -0.142 176.131 176.300 -0.045 0.000 1.050 490 D CA 0.732 54.692 54.000 -0.067 0.000 0.945 490 D CB 0.688 41.463 40.800 -0.041 0.000 1.272 490 D HN 0.052 nan 8.370 nan 0.000 0.482 491 V N 1.732 121.644 119.914 -0.004 0.000 2.483 491 V HA 0.218 4.162 4.120 -0.293 0.000 0.297 491 V C -1.194 174.939 176.094 0.065 0.000 1.027 491 V CA -1.026 61.289 62.300 0.024 0.000 0.855 491 V CB 1.702 33.516 31.823 -0.014 0.000 0.995 491 V HN 0.094 nan 8.190 nan 0.000 0.424 492 Y N 4.760 125.041 120.300 -0.031 0.000 2.436 492 Y HA 0.658 5.031 4.550 -0.296 0.000 0.343 492 Y C 0.214 176.110 175.900 -0.007 0.000 1.008 492 Y CA -1.231 56.876 58.100 0.011 0.000 1.241 492 Y CB 0.719 39.235 38.460 0.094 0.000 1.153 492 Y HN 0.731 nan 8.280 nan 0.000 0.521 493 A N 7.885 130.757 122.820 0.088 0.000 2.374 493 A HA 0.768 4.913 4.320 -0.293 0.000 0.305 493 A C -1.993 175.586 177.584 -0.007 0.000 1.053 493 A CA -0.547 51.343 52.037 -0.245 0.000 0.726 493 A CB 0.887 19.521 19.000 -0.611 0.000 1.229 493 A HN 0.825 nan 8.150 nan 0.000 0.431 494 Y N -0.978 119.177 120.300 -0.241 0.000 2.656 494 Y HA 0.807 5.182 4.550 -0.290 0.000 0.334 494 Y C -0.211 175.604 175.900 -0.142 0.000 1.179 494 Y CA -0.649 57.316 58.100 -0.224 0.000 1.050 494 Y CB 0.801 39.069 38.460 -0.321 0.000 1.308 494 Y HN 0.757 nan 8.280 nan 0.000 0.456 495 T N 0.088 114.647 114.554 0.009 0.000 2.932 495 T HA 0.820 4.994 4.350 -0.293 0.000 0.289 495 T C -0.869 173.901 174.700 0.116 0.000 1.039 495 T CA -1.087 61.028 62.100 0.025 0.000 1.024 495 T CB 1.894 70.767 68.868 0.007 0.000 1.090 495 T HN 0.685 nan 8.240 nan 0.000 0.496 496 R N 1.379 121.972 120.500 0.155 0.000 2.476 496 R HA 0.708 4.873 4.340 -0.293 0.000 0.305 496 R C -1.076 175.341 176.300 0.195 0.000 0.965 496 R CA -0.656 55.557 56.100 0.188 0.000 0.867 496 R CB 1.914 32.325 30.300 0.187 0.000 1.176 496 R HN 0.807 nan 8.270 nan 0.000 0.447 497 S N 1.632 117.420 115.700 0.147 0.000 2.570 497 S HA 0.611 4.905 4.470 -0.293 0.000 0.286 497 S C -1.080 173.589 174.600 0.114 0.000 1.099 497 S CA -0.769 57.510 58.200 0.131 0.000 0.913 497 S CB 2.800 66.044 63.200 0.074 0.000 1.085 497 S HN 0.502 nan 8.310 nan 0.000 0.480 498 Q N 1.212 121.079 119.800 0.111 0.000 2.430 498 Q HA 0.199 4.363 4.340 -0.293 0.000 0.253 498 Q C -1.837 174.207 176.000 0.072 0.000 0.945 498 Q CA -0.314 55.539 55.803 0.084 0.000 0.964 498 Q CB 0.821 29.610 28.738 0.086 0.000 1.460 498 Q HN 0.675 nan 8.270 nan 0.000 0.428 499 D N 3.255 123.683 120.400 0.047 0.000 2.708 499 D HA -0.246 4.218 4.640 -0.293 0.000 0.236 499 D C 0.773 177.094 176.300 0.035 0.000 1.146 499 D CA 2.131 56.152 54.000 0.036 0.000 0.662 499 D CB -1.172 39.649 40.800 0.035 0.000 1.059 499 D HN 1.130 nan 8.370 nan 0.000 0.428 500 G N -0.644 108.173 108.800 0.030 0.000 2.383 500 G HA2 -0.329 3.455 3.960 -0.293 0.000 0.229 500 G HA3 -0.329 3.455 3.960 -0.293 0.000 0.229 500 G C 0.072 174.977 174.900 0.008 0.000 1.089 500 G CA 0.251 45.360 45.100 0.016 0.000 0.640 500 G HN 0.380 nan 8.290 nan 0.000 0.510 501 E N 2.093 122.314 120.200 0.034 0.000 2.324 501 E HA 0.458 4.633 4.350 -0.293 0.000 0.271 501 E C -0.204 176.402 176.600 0.009 0.000 1.028 501 E CA 0.555 56.962 56.400 0.011 0.000 0.890 501 E CB 0.965 30.760 29.700 0.158 0.000 1.004 501 E HN 0.316 nan 8.360 nan 0.000 0.431 502 T N 3.246 117.697 114.554 -0.172 0.000 2.841 502 T HA 0.501 4.675 4.350 -0.293 0.000 0.283 502 T C -0.802 173.693 174.700 -0.341 0.000 1.000 502 T CA -0.529 61.510 62.100 -0.102 0.000 0.977 502 T CB 0.492 69.320 68.868 -0.066 0.000 0.979 502 T HN 0.208 nan 8.240 nan 0.000 0.446 503 Y N 1.311 121.619 120.300 0.014 0.000 2.524 503 Y HA 0.725 5.101 4.550 -0.291 0.000 0.344 503 Y C -0.443 175.450 175.900 -0.012 0.000 1.012 503 Y CA -1.373 56.733 58.100 0.010 0.000 1.068 503 Y CB 1.545 40.002 38.460 -0.005 0.000 1.249 503 Y HN 0.443 nan 8.280 nan 0.000 0.468 504 L N 2.617 123.923 121.223 0.138 0.000 2.341 504 L HA 0.821 4.986 4.340 -0.293 0.000 0.278 504 L C -1.485 175.382 176.870 -0.005 0.000 1.005 504 L CA -0.715 54.157 54.840 0.053 0.000 0.818 504 L CB 1.541 43.665 42.059 0.108 0.000 1.259 504 L HN 0.424 nan 8.230 nan 0.000 0.418 505 V N 5.609 125.326 119.914 -0.328 0.000 2.448 505 V HA 0.622 4.566 4.120 -0.293 0.000 0.295 505 V C -0.709 175.086 176.094 -0.498 0.000 1.025 505 V CA -0.618 61.375 62.300 -0.512 0.000 0.859 505 V CB 1.851 33.008 31.823 -1.110 0.000 0.988 505 V HN 0.533 nan 8.190 nan 0.000 0.431 506 V N 5.554 125.334 119.914 -0.224 0.000 2.482 506 V HA 0.536 4.480 4.120 -0.293 0.000 0.295 506 V C -0.544 175.493 176.094 -0.095 0.000 1.026 506 V CA -0.537 61.612 62.300 -0.253 0.000 0.856 506 V CB 1.971 33.667 31.823 -0.212 0.000 1.001 506 V HN 0.592 nan 8.190 nan 0.000 0.424 507 V N 3.788 123.680 119.914 -0.037 0.000 2.483 507 V HA 0.464 4.409 4.120 -0.293 0.000 0.297 507 V C -0.210 175.961 176.094 0.129 0.000 1.027 507 V CA -0.758 61.600 62.300 0.095 0.000 0.855 507 V CB 2.052 34.033 31.823 0.262 0.000 0.995 507 V HN 0.843 nan 8.190 nan 0.000 0.424 508 N N 3.095 121.787 118.700 -0.013 0.000 2.408 508 N HA 0.327 4.891 4.740 -0.293 0.000 0.257 508 N C -0.072 175.180 175.510 -0.430 0.000 1.064 508 N CA -0.313 52.665 53.050 -0.120 0.000 0.952 508 N CB 0.734 39.130 38.487 -0.151 0.000 1.093 508 N HN 0.486 nan 8.380 nan 0.000 0.490 509 F N 1.754 121.322 119.950 -0.636 0.000 2.765 509 F HA 0.264 4.613 4.527 -0.298 0.000 0.302 509 F C 0.598 175.576 175.800 -1.369 0.000 1.111 509 F CA 0.105 57.418 58.000 -1.144 0.000 1.359 509 F CB 0.282 38.926 39.000 -0.593 0.000 1.097 509 F HN 0.162 nan 8.300 nan 0.000 0.577 510 K N 0.124 120.002 120.400 -0.870 0.000 2.164 510 K HA 0.560 4.705 4.320 -0.293 0.000 0.258 510 K C 0.268 176.365 176.600 -0.838 0.000 0.951 510 K CA -0.404 55.478 56.287 -0.674 0.000 0.844 510 K CB 1.547 33.843 32.500 -0.340 0.000 1.099 510 K HN -0.119 nan 8.250 nan 0.000 0.435 511 A N 2.668 125.081 122.820 -0.678 0.000 2.840 511 A HA 0.114 4.258 4.320 -0.293 0.000 0.269 511 A C -0.309 177.025 177.584 -0.416 0.000 1.439 511 A CA 0.140 51.694 52.037 -0.806 0.000 1.083 511 A CB -0.420 17.909 19.000 -1.118 0.000 1.019 511 A HN 0.702 nan 8.150 nan 0.000 0.607 512 E N -0.381 119.653 120.200 -0.277 0.000 2.413 512 E HA 0.365 4.540 4.350 -0.293 0.000 0.277 512 E C -3.041 173.510 176.600 -0.082 0.000 0.958 512 E CA -2.371 53.964 56.400 -0.108 0.000 0.779 512 E CB 1.737 31.386 29.700 -0.085 0.000 1.278 512 E HN 0.032 nan 8.360 nan 0.000 0.456 513 P HA 0.121 nan 4.420 nan 0.000 0.269 513 P C -0.927 176.361 177.300 -0.019 0.000 1.209 513 P CA -0.053 63.045 63.100 -0.004 0.000 0.776 513 P CB 0.585 32.297 31.700 0.020 0.000 0.876 514 R N 0.861 121.356 120.500 -0.007 0.000 2.710 514 R HA 0.564 4.729 4.340 -0.293 0.000 0.270 514 R C -0.857 175.465 176.300 0.037 0.000 1.021 514 R CA -0.662 55.440 56.100 0.003 0.000 0.889 514 R CB 1.866 32.155 30.300 -0.017 0.000 1.243 514 R HN 0.350 nan 8.270 nan 0.000 0.464 515 S N 0.804 116.536 115.700 0.053 0.000 2.621 515 S HA 0.727 5.022 4.470 -0.293 0.000 0.302 515 S C -1.312 173.381 174.600 0.156 0.000 1.093 515 S CA -0.529 57.715 58.200 0.074 0.000 1.017 515 S CB 1.437 64.655 63.200 0.030 0.000 1.077 515 S HN 0.422 nan 8.310 nan 0.000 0.517 516 F N 1.403 121.334 119.950 -0.032 0.000 2.573 516 F HA 0.462 4.815 4.527 -0.290 0.000 0.316 516 F C -0.786 174.982 175.800 -0.052 0.000 1.148 516 F CA -0.277 57.701 58.000 -0.037 0.000 0.940 516 F CB 1.394 40.372 39.000 -0.035 0.000 1.214 516 F HN 0.446 nan 8.300 nan 0.000 0.448 517 T N 7.025 121.085 114.554 -0.824 0.000 2.749 517 T HA 0.508 4.682 4.350 -0.293 0.000 0.287 517 T C 0.123 174.195 174.700 -1.047 0.000 0.970 517 T CA -0.540 61.152 62.100 -0.680 0.000 0.980 517 T CB 0.780 69.425 68.868 -0.372 0.000 0.924 517 T HN 0.444 nan 8.240 nan 0.000 0.456 518 L N 4.177 124.979 121.223 -0.701 0.000 2.473 518 L HA 0.262 4.427 4.340 -0.293 0.000 0.268 518 L C -1.937 174.721 176.870 -0.353 0.000 1.215 518 L CA -1.921 52.623 54.840 -0.493 0.000 0.823 518 L CB -0.402 41.496 42.059 -0.269 0.000 1.099 518 L HN 0.311 nan 8.230 nan 0.000 0.483 519 P HA -0.014 nan 4.420 nan 0.000 0.267 519 P C -0.845 176.341 177.300 -0.189 0.000 1.200 519 P CA -0.189 62.812 63.100 -0.165 0.000 0.772 519 P CB 0.307 31.951 31.700 -0.094 0.000 0.855 520 D N 1.866 122.175 120.400 -0.152 0.000 2.571 520 D HA 0.049 4.514 4.640 -0.293 0.000 0.231 520 D C 1.624 177.826 176.300 -0.164 0.000 1.133 520 D CA 2.052 55.965 54.000 -0.145 0.000 0.862 520 D CB 0.153 40.898 40.800 -0.091 0.000 1.179 520 D HN 0.715 nan 8.370 nan 0.000 0.474 521 G N 2.058 110.735 108.800 -0.205 0.000 2.234 521 G HA2 -0.325 3.459 3.960 -0.293 0.000 0.260 521 G HA3 -0.325 3.459 3.960 -0.293 0.000 0.260 521 G C 0.445 175.131 174.900 -0.357 0.000 0.987 521 G CA 0.448 45.435 45.100 -0.187 0.000 0.625 521 G HN 0.546 nan 8.290 nan 0.000 0.532 522 M N 1.798 121.128 119.600 -0.449 0.000 2.233 522 M HA 0.615 4.920 4.480 -0.293 0.000 0.355 522 M C -0.400 175.505 176.300 -0.658 0.000 1.191 522 M CA -0.481 54.583 55.300 -0.394 0.000 1.101 522 M CB 0.608 33.078 32.600 -0.216 0.000 1.592 522 M HN 0.257 nan 8.290 nan 0.000 0.461 523 H N 4.365 123.399 119.070 -0.060 0.000 2.895 523 H HA 0.404 4.784 4.556 -0.292 0.000 0.373 523 H C -0.764 174.527 175.328 -0.062 0.000 1.174 523 H CA -0.766 55.243 56.048 -0.065 0.000 1.144 523 H CB 1.613 31.343 29.762 -0.054 0.000 1.793 523 H HN 0.574 nan 8.280 nan 0.000 0.551 524 I N 1.261 121.862 120.570 0.052 0.000 2.692 524 I HA 0.007 4.002 4.170 -0.293 0.000 0.284 524 I C 1.283 177.421 176.117 0.035 0.000 1.159 524 I CA 0.450 61.755 61.300 0.008 0.000 1.423 524 I CB 0.815 38.789 38.000 -0.042 0.000 1.380 524 I HN 0.774 nan 8.210 nan 0.000 0.580 525 A N 4.657 127.497 122.820 0.032 0.000 1.993 525 A HA 0.516 4.661 4.320 -0.293 0.000 0.202 525 A C 0.829 178.437 177.584 0.041 0.000 1.461 525 A CA 0.873 52.922 52.037 0.021 0.000 0.824 525 A CB 0.079 19.071 19.000 -0.014 0.000 1.024 525 A HN 0.757 nan 8.150 nan 0.000 0.507 526 E N -1.394 118.849 120.200 0.071 0.000 2.413 526 E HA 0.590 4.765 4.350 -0.293 0.000 0.277 526 E C -1.130 175.571 176.600 0.168 0.000 0.958 526 E CA -0.267 56.191 56.400 0.096 0.000 0.779 526 E CB 0.976 30.718 29.700 0.069 0.000 1.278 526 E HN 0.130 nan 8.360 nan 0.000 0.456 527 T N 2.354 117.003 114.554 0.157 0.000 2.772 527 T HA 0.378 4.552 4.350 -0.293 0.000 0.288 527 T C 0.717 175.436 174.700 0.032 0.000 0.994 527 T CA -0.302 61.889 62.100 0.151 0.000 0.951 527 T CB 0.615 69.601 68.868 0.197 0.000 0.933 527 T HN 0.424 nan 8.240 nan 0.000 0.447 528 L N 3.723 124.925 121.223 -0.035 0.000 2.131 528 L HA 0.475 4.639 4.340 -0.293 0.000 0.206 528 L C 0.701 177.525 176.870 -0.076 0.000 1.087 528 L CA 1.162 55.980 54.840 -0.038 0.000 0.767 528 L CB -0.112 41.926 42.059 -0.035 0.000 0.917 528 L HN 0.619 nan 8.230 nan 0.000 0.441 529 I N -2.104 118.381 120.570 -0.141 0.000 2.793 529 I HA 0.206 4.200 4.170 -0.293 0.000 0.295 529 I C -1.706 174.363 176.117 -0.081 0.000 1.610 529 I CA -0.487 60.766 61.300 -0.079 0.000 0.986 529 I CB 1.853 39.787 38.000 -0.110 0.000 1.402 529 I HN -0.040 nan 8.210 nan 0.000 0.500 530 E N 2.843 123.091 120.200 0.080 0.000 2.413 530 E HA 0.554 4.728 4.350 -0.293 0.000 0.277 530 E C -1.665 175.037 176.600 0.169 0.000 0.958 530 E CA -0.846 55.614 56.400 0.100 0.000 0.779 530 E CB 2.395 32.136 29.700 0.069 0.000 1.278 530 E HN 0.558 nan 8.360 nan 0.000 0.456 531 S N -0.375 115.342 115.700 0.029 0.000 2.526 531 S HA 0.469 4.764 4.470 -0.293 0.000 0.293 531 S C -0.049 174.495 174.600 -0.093 0.000 1.092 531 S CA -0.532 57.526 58.200 -0.237 0.000 0.980 531 S CB 1.625 64.379 63.200 -0.744 0.000 1.048 531 S HN 0.545 nan 8.310 nan 0.000 0.483 532 S N 0.164 115.818 115.700 -0.076 0.000 3.587 532 S HA -0.151 4.144 4.470 -0.293 0.000 0.337 532 S C 0.071 174.700 174.600 0.048 0.000 1.119 532 S CA 1.052 59.258 58.200 0.011 0.000 0.976 532 S CB -1.920 61.316 63.200 0.060 0.000 0.922 532 S HN 1.249 nan 8.310 nan 0.000 0.503 533 S N 1.194 116.922 115.700 0.045 0.000 2.498 533 S HA 0.579 4.874 4.470 -0.293 0.000 0.317 533 S C -0.680 173.957 174.600 0.063 0.000 1.090 533 S CA -1.306 56.935 58.200 0.068 0.000 1.089 533 S CB 1.267 64.522 63.200 0.090 0.000 0.997 533 S HN 0.164 nan 8.310 nan 0.000 0.470 534 P HA 0.258 nan 4.420 nan 0.000 0.225 534 P C -0.080 177.253 177.300 0.055 0.000 1.156 534 P CA 0.280 63.411 63.100 0.053 0.000 0.787 534 P CB 0.175 31.904 31.700 0.049 0.000 0.802 535 A N -0.745 122.114 122.820 0.065 0.000 2.555 535 A HA 0.621 4.765 4.320 -0.293 0.000 0.297 535 A C -0.741 176.897 177.584 0.090 0.000 1.060 535 A CA -0.405 51.672 52.037 0.068 0.000 0.710 535 A CB 0.998 20.031 19.000 0.054 0.000 1.282 535 A HN 0.183 nan 8.150 nan 0.000 0.399 536 A N 3.075 125.954 122.820 0.100 0.000 2.366 536 A HA 0.732 4.876 4.320 -0.293 0.000 0.249 536 A C -1.808 175.844 177.584 0.113 0.000 1.084 536 A CA -0.962 51.160 52.037 0.142 0.000 0.794 536 A CB -0.499 18.584 19.000 0.139 0.000 1.034 536 A HN 0.695 nan 8.150 nan 0.000 0.491 537 P HA 0.362 nan 4.420 nan 0.000 0.274 537 P C -0.272 177.054 177.300 0.043 0.000 1.237 537 P CA -0.023 63.105 63.100 0.045 0.000 0.793 537 P CB 0.769 32.450 31.700 -0.031 0.000 0.977 538 A N 1.879 124.713 122.820 0.022 0.000 2.407 538 A HA 0.471 4.615 4.320 -0.293 0.000 0.248 538 A C 0.668 178.260 177.584 0.013 0.000 1.082 538 A CA -0.178 51.869 52.037 0.018 0.000 0.785 538 A CB -0.451 18.553 19.000 0.006 0.000 1.020 538 A HN 0.679 nan 8.150 nan 0.000 0.489 539 A N 1.036 123.865 122.820 0.016 0.000 2.546 539 A HA 0.476 4.620 4.320 -0.293 0.000 0.243 539 A C 1.559 179.137 177.584 -0.009 0.000 1.063 539 A CA 0.820 52.864 52.037 0.012 0.000 0.757 539 A CB -0.793 18.213 19.000 0.010 0.000 0.991 539 A HN 2.744 nan 8.150 nan 0.000 0.503 540 G N 0.838 109.634 108.800 -0.006 0.000 2.176 540 G HA2 0.168 3.952 3.960 -0.293 0.000 0.232 540 G HA3 0.168 3.952 3.960 -0.293 0.000 0.232 540 G C 0.646 175.541 174.900 -0.009 0.000 0.986 540 G CA 0.366 45.441 45.100 -0.041 0.000 0.643 540 G HN 2.244 nan 8.290 nan 0.000 0.522 541 A N 0.064 122.893 122.820 0.015 0.000 2.555 541 A HA 0.662 4.806 4.320 -0.293 0.000 0.233 541 A C 1.500 179.139 177.584 0.090 0.000 1.060 541 A CA 1.328 53.378 52.037 0.021 0.000 0.759 541 A CB 0.505 19.491 19.000 -0.023 0.000 0.995 541 A HN 1.874 nan 8.150 nan 0.000 0.506 542 A N 1.089 123.951 122.820 0.070 0.000 2.382 542 A HA 0.531 4.676 4.320 -0.293 0.000 0.228 542 A C 0.824 178.350 177.584 -0.096 0.000 1.217 542 A CA 0.903 52.965 52.037 0.042 0.000 0.923 542 A CB -0.261 18.795 19.000 0.094 0.000 0.979 542 A HN 1.946 nan 8.150 nan 0.000 0.515 543 S N -1.259 114.390 115.700 -0.085 0.000 2.625 543 S HA 0.795 5.089 4.470 -0.293 0.000 0.271 543 S C -1.310 173.253 174.600 -0.061 0.000 1.161 543 S CA -0.718 57.412 58.200 -0.117 0.000 0.820 543 S CB 0.975 64.113 63.200 -0.103 0.000 1.137 543 S HN 0.263 nan 8.310 nan 0.000 0.470 544 L N 0.792 122.009 121.223 -0.009 0.000 2.401 544 L HA 0.637 4.802 4.340 -0.293 0.000 0.266 544 L C -1.038 175.866 176.870 0.057 0.000 0.991 544 L CA -0.815 54.041 54.840 0.025 0.000 0.818 544 L CB 2.194 44.283 42.059 0.050 0.000 1.321 544 L HN 0.633 nan 8.230 nan 0.000 0.413 545 E N 4.070 124.297 120.200 0.045 0.000 2.092 545 E HA 0.498 4.672 4.350 -0.293 0.000 0.271 545 E C -0.970 175.665 176.600 0.059 0.000 0.919 545 E CA -0.336 56.092 56.400 0.047 0.000 0.760 545 E CB 1.947 31.667 29.700 0.034 0.000 1.106 545 E HN 0.400 nan 8.360 nan 0.000 0.408 546 L N 2.448 123.706 121.223 0.058 0.000 2.309 546 L HA 0.309 4.473 4.340 -0.293 0.000 0.282 546 L C 0.803 177.697 176.870 0.040 0.000 1.036 546 L CA -0.934 53.938 54.840 0.054 0.000 0.806 546 L CB 0.992 43.077 42.059 0.042 0.000 1.220 546 L HN 0.155 nan 8.230 nan 0.000 0.429 547 Q N 2.243 122.076 119.800 0.055 0.000 2.317 547 Q HA 0.340 4.504 4.340 -0.293 0.000 0.229 547 Q C -2.262 173.769 176.000 0.052 0.000 0.984 547 Q CA -1.860 53.984 55.803 0.068 0.000 0.911 547 Q CB 0.613 29.408 28.738 0.094 0.000 1.217 547 Q HN 0.283 nan 8.270 nan 0.000 0.501 548 P HA -0.121 nan 4.420 nan 0.000 0.262 548 P C -0.689 176.669 177.300 0.095 0.000 1.182 548 P CA 0.509 63.601 63.100 -0.013 0.000 0.761 548 P CB 0.076 31.812 31.700 0.060 0.000 0.795 549 W N -0.240 120.971 121.300 -0.147 0.000 4.650 549 W HA -0.242 4.241 4.660 -0.294 0.000 0.335 549 W C 0.660 177.119 176.519 -0.101 0.000 1.222 549 W CA 0.456 57.708 57.345 -0.155 0.000 0.807 549 W CB -1.851 27.523 29.460 -0.143 0.000 2.290 549 W HN 0.445 nan 8.180 nan 0.000 1.514 550 Q N 1.350 121.199 119.800 0.082 0.000 2.352 550 Q HA 0.337 4.502 4.340 -0.293 0.000 0.260 550 Q C 0.639 176.671 176.000 0.054 0.000 0.976 550 Q CA 0.813 56.658 55.803 0.069 0.000 0.881 550 Q CB 0.954 29.733 28.738 0.067 0.000 1.235 550 Q HN 0.144 nan 8.270 nan 0.000 0.419 551 S N 1.679 117.412 115.700 0.054 0.000 2.569 551 S HA 0.949 5.244 4.470 -0.293 0.000 0.280 551 S C -0.641 173.993 174.600 0.056 0.000 1.111 551 S CA -0.224 58.012 58.200 0.061 0.000 0.887 551 S CB 2.105 65.355 63.200 0.083 0.000 1.095 551 S HN 0.831 nan 8.310 nan 0.000 0.476 552 G N 0.548 109.339 108.800 -0.014 0.000 2.703 552 G HA2 0.607 4.392 3.960 -0.293 0.000 0.294 552 G HA3 0.607 4.392 3.960 -0.293 0.000 0.294 552 G C -1.815 172.793 174.900 -0.485 0.000 1.451 552 G CA -0.815 44.123 45.100 -0.269 0.000 0.869 552 G HN 0.839 nan 8.290 nan 0.000 0.516 553 I N 0.891 121.042 120.570 -0.698 0.000 2.418 553 I HA 0.465 4.460 4.170 -0.293 0.000 0.287 553 I C -1.245 174.527 176.117 -0.575 0.000 1.008 553 I CA -0.800 60.228 61.300 -0.453 0.000 1.104 553 I CB 1.839 39.694 38.000 -0.242 0.000 1.264 553 I HN 0.416 nan 8.210 nan 0.000 0.438 554 Y N 3.927 124.258 120.300 0.052 0.000 2.477 554 Y HA 0.452 4.826 4.550 -0.292 0.000 0.347 554 Y C -0.165 175.768 175.900 0.056 0.000 0.981 554 Y CA -1.148 56.989 58.100 0.061 0.000 1.033 554 Y CB 1.582 40.057 38.460 0.025 0.000 1.245 554 Y HN 0.381 nan 8.280 nan 0.000 0.455 555 K N 2.906 123.386 120.400 0.134 0.000 2.258 555 K HA 0.609 4.754 4.320 -0.293 0.000 0.284 555 K C -0.548 175.983 176.600 -0.114 0.000 1.051 555 K CA -0.501 55.655 56.287 -0.218 0.000 0.923 555 K CB 0.625 32.989 32.500 -0.226 0.000 1.046 555 K HN 0.649 nan 8.250 nan 0.000 0.474 556 V N 0.840 120.652 119.914 -0.171 0.000 3.267 556 V HA 0.688 4.633 4.120 -0.293 0.000 0.317 556 V C -0.653 175.390 176.094 -0.085 0.000 1.131 556 V CA -0.629 61.622 62.300 -0.081 0.000 1.031 556 V CB 1.391 33.179 31.823 -0.058 0.000 1.159 556 V HN 0.995 nan 8.190 nan 0.000 0.454 557 K N 0.000 120.380 120.400 -0.033 0.000 2.780 557 K HA 0.000 4.144 4.320 -0.293 0.000 0.191 557 K CA 0.000 56.279 56.287 -0.012 0.000 0.838 557 K CB 0.000 32.501 32.500 0.001 0.000 1.064 557 K HN 0.000 nan 8.250 nan 0.000 0.543