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 2pwe_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 AGQIFGAPLN 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 0.000 177.274 177.300 -0.043 0.000 1.155 2 P CA 0.000 63.085 63.100 -0.026 0.000 0.800 2 P CB 0.000 31.684 31.700 -0.027 0.000 0.726 3 G N -0.636 108.133 108.800 -0.052 0.000 2.461 3 G HA2 0.659 4.771 3.960 0.253 0.000 0.329 3 G HA3 0.659 4.771 3.960 0.253 0.000 0.329 3 G C -0.858 173.963 174.900 -0.131 0.000 1.170 3 G CA -0.308 44.749 45.100 -0.073 0.000 0.935 3 G HN 0.626 nan 8.290 nan 0.000 0.492 4 A N 1.297 124.011 122.820 -0.177 0.000 2.327 4 A HA 0.735 5.207 4.320 0.253 0.000 0.283 4 A C -1.944 175.414 177.584 -0.378 0.000 1.127 4 A CA -1.097 50.749 52.037 -0.318 0.000 0.810 4 A CB 0.109 18.900 19.000 -0.349 0.000 1.066 4 A HN 0.521 nan 8.150 nan 0.000 0.492 5 P HA -0.071 nan 4.420 nan 0.000 0.267 5 P C 1.099 178.035 177.300 -0.608 0.000 1.201 5 P CA -0.226 62.446 63.100 -0.714 0.000 0.775 5 P CB 0.276 31.067 31.700 -1.515 0.000 0.854 6 W N 3.368 124.501 121.300 -0.278 0.000 2.342 6 W HA -0.154 4.656 4.660 0.249 0.000 0.297 6 W C 1.453 177.992 176.519 0.033 0.000 1.213 6 W CA 1.082 58.380 57.345 -0.077 0.000 1.251 6 W CB -1.536 27.955 29.460 0.050 0.000 1.136 6 W HN 0.518 nan 8.180 nan 0.000 0.526 7 W N 1.672 122.363 121.300 -1.015 0.000 2.468 7 W HA 0.022 4.836 4.660 0.257 0.000 0.262 7 W C 1.440 177.814 176.519 -0.242 0.000 1.241 7 W CA 0.823 57.648 57.345 -0.868 0.000 1.232 7 W CB -1.290 27.471 29.460 -1.166 0.000 1.124 7 W HN 0.002 nan 8.180 nan 0.000 0.597 8 K N 1.096 121.209 120.400 -0.479 0.000 2.305 8 K HA -0.036 4.436 4.320 0.253 0.000 0.199 8 K C 1.756 178.345 176.600 -0.018 0.000 1.047 8 K CA 1.439 57.450 56.287 -0.460 0.000 0.976 8 K CB -0.008 31.741 32.500 -1.251 0.000 0.765 8 K HN 0.076 nan 8.250 nan 0.000 0.474 9 S N -0.608 115.100 115.700 0.013 0.000 2.650 9 S HA 0.340 4.962 4.470 0.253 0.000 0.240 9 S C 0.368 175.121 174.600 0.255 0.000 1.007 9 S CA -0.771 57.511 58.200 0.136 0.000 0.984 9 S CB 0.666 63.908 63.200 0.071 0.000 0.910 9 S HN 0.151 nan 8.310 nan 0.000 0.509 10 A N 1.196 124.217 122.820 0.336 0.000 2.287 10 A HA 0.737 5.209 4.320 0.253 0.000 0.273 10 A C -0.249 177.560 177.584 0.375 0.000 1.091 10 A CA -0.521 51.761 52.037 0.407 0.000 0.817 10 A CB 0.708 20.030 19.000 0.537 0.000 1.069 10 A HN 0.386 nan 8.150 nan 0.000 0.492 11 V N 1.591 121.680 119.914 0.291 0.000 2.409 11 V HA 0.426 4.698 4.120 0.253 0.000 0.291 11 V C -0.966 175.248 176.094 0.200 0.000 1.020 11 V CA -0.148 62.291 62.300 0.232 0.000 0.848 11 V CB 0.741 32.627 31.823 0.105 0.000 0.990 11 V HN 0.705 nan 8.190 nan 0.000 0.430 12 F N 3.785 123.691 119.950 -0.074 0.000 2.440 12 F HA 0.616 5.300 4.527 0.262 0.000 0.328 12 F C -0.367 175.474 175.800 0.067 0.000 1.070 12 F CA -0.652 57.245 58.000 -0.171 0.000 1.011 12 F CB 1.483 39.889 39.000 -0.990 0.000 1.226 12 F HN 0.458 nan 8.300 nan 0.000 0.491 13 Y N 1.929 122.364 120.300 0.226 0.000 2.373 13 Y HA 0.304 5.020 4.550 0.278 0.000 0.336 13 Y C -0.740 175.310 175.900 0.251 0.000 0.979 13 Y CA -0.884 57.343 58.100 0.212 0.000 1.080 13 Y CB 1.363 39.876 38.460 0.088 0.000 1.190 13 Y HN 0.571 nan 8.280 nan 0.000 0.446 14 Q N 5.359 125.240 119.800 0.135 0.000 2.274 14 Q HA 0.601 5.092 4.340 0.253 0.000 0.256 14 Q C -1.771 174.088 176.000 -0.235 0.000 0.927 14 Q CA -0.630 55.200 55.803 0.045 0.000 0.939 14 Q CB 1.170 29.961 28.738 0.088 0.000 1.201 14 Q HN 0.625 nan 8.270 nan 0.000 0.426 15 V N 5.239 125.023 119.914 -0.216 0.000 2.417 15 V HA 0.162 4.434 4.120 0.253 0.000 0.291 15 V C -1.010 174.937 176.094 -0.245 0.000 1.024 15 V CA -0.686 61.420 62.300 -0.323 0.000 0.861 15 V CB 1.122 32.669 31.823 -0.461 0.000 0.985 15 V HN 0.726 nan 8.190 nan 0.000 0.436 16 Y N 8.503 128.662 120.300 -0.236 0.000 2.676 16 Y HA 0.374 5.063 4.550 0.232 0.000 0.338 16 Y C -1.739 174.114 175.900 -0.077 0.000 1.057 16 Y CA -2.514 55.528 58.100 -0.098 0.000 1.314 16 Y CB 1.352 39.892 38.460 0.133 0.000 1.164 16 Y HN 0.540 nan 8.280 nan 0.000 0.509 17 P HA -0.286 nan 4.420 nan 0.000 0.218 17 P C 1.481 178.568 177.300 -0.355 0.000 1.152 17 P CA 1.773 64.584 63.100 -0.481 0.000 0.857 17 P CB 0.164 31.220 31.700 -1.074 0.000 0.787 18 R N -0.416 119.840 120.500 -0.407 0.000 2.159 18 R HA -0.057 4.434 4.340 0.253 0.000 0.237 18 R C 0.820 177.293 176.300 0.289 0.000 1.131 18 R CA 1.601 57.629 56.100 -0.120 0.000 0.982 18 R CB -0.258 29.827 30.300 -0.359 0.000 0.868 18 R HN 0.118 nan 8.270 nan 0.000 0.453 19 S N -0.597 115.377 115.700 0.457 0.000 2.749 19 S HA 0.126 4.748 4.470 0.253 0.000 0.246 19 S C -0.000 174.830 174.600 0.384 0.000 1.023 19 S CA -0.663 57.805 58.200 0.445 0.000 1.012 19 S CB 0.305 63.821 63.200 0.527 0.000 0.942 19 S HN 0.234 nan 8.310 nan 0.000 0.531 20 F N 2.698 122.859 119.950 0.351 0.000 2.289 20 F HA 0.516 5.201 4.527 0.263 0.000 0.280 20 F C 0.415 176.601 175.800 0.644 0.000 1.045 20 F CA 0.615 58.826 58.000 0.352 0.000 1.236 20 F CB 0.325 39.426 39.000 0.168 0.000 1.116 20 F HN -0.027 nan 8.300 nan 0.000 0.550 21 K N 0.727 121.420 120.400 0.489 0.000 2.588 21 K HA 0.228 4.700 4.320 0.253 0.000 0.250 21 K C -2.065 174.524 176.600 -0.018 0.000 0.972 21 K CA -0.526 55.879 56.287 0.196 0.000 0.821 21 K CB 1.045 33.437 32.500 -0.179 0.000 1.249 21 K HN 0.056 nan 8.250 nan 0.000 0.442 22 D N 1.753 121.941 120.400 -0.354 0.000 2.210 22 D HA 0.287 5.079 4.640 0.253 0.000 0.249 22 D C 0.112 176.253 176.300 -0.266 0.000 1.078 22 D CA -0.246 53.537 54.000 -0.362 0.000 0.875 22 D CB 1.531 41.937 40.800 -0.657 0.000 1.175 22 D HN 0.607 nan 8.370 nan 0.000 0.440 23 T N -0.277 114.178 114.554 -0.164 0.000 3.111 23 T HA 0.119 4.621 4.350 0.253 0.000 0.284 23 T C 0.511 175.152 174.700 -0.099 0.000 0.983 23 T CA -0.500 61.520 62.100 -0.134 0.000 0.900 23 T CB -0.269 68.539 68.868 -0.099 0.000 1.132 23 T HN 0.407 nan 8.240 nan 0.000 0.531 24 N N 0.719 119.363 118.700 -0.093 0.000 2.307 24 N HA 0.221 5.113 4.740 0.253 0.000 0.248 24 N C 1.257 176.728 175.510 -0.066 0.000 1.322 24 N CA 0.120 53.131 53.050 -0.064 0.000 0.861 24 N CB 0.031 38.495 38.487 -0.038 0.000 1.303 24 N HN 0.425 nan 8.380 nan 0.000 0.498 25 G N 2.064 110.805 108.800 -0.098 0.000 2.269 25 G HA2 -0.352 3.760 3.960 0.253 0.000 0.277 25 G HA3 -0.352 3.760 3.960 0.253 0.000 0.277 25 G C 0.311 175.180 174.900 -0.051 0.000 1.008 25 G CA 0.902 45.950 45.100 -0.087 0.000 0.774 25 G HN 0.670 nan 8.290 nan 0.000 0.511 26 D N -1.055 119.322 120.400 -0.039 0.000 2.339 26 D HA 0.344 5.136 4.640 0.253 0.000 0.217 26 D C 1.813 178.137 176.300 0.041 0.000 1.050 26 D CA 0.529 54.530 54.000 0.001 0.000 0.856 26 D CB -0.528 40.274 40.800 0.002 0.000 0.922 26 D HN 1.462 nan 8.370 nan 0.000 0.518 27 G N 0.097 108.907 108.800 0.017 0.000 2.176 27 G HA2 -0.255 3.857 3.960 0.253 0.000 0.253 27 G HA3 -0.255 3.857 3.960 0.253 0.000 0.253 27 G C 0.050 175.139 174.900 0.315 0.000 0.979 27 G CA 0.230 45.411 45.100 0.135 0.000 0.641 27 G HN 0.429 nan 8.290 nan 0.000 0.530 28 I N 1.248 121.921 120.570 0.172 0.000 2.433 28 I HA 0.585 4.906 4.170 0.253 0.000 0.292 28 I C 1.159 177.372 176.117 0.160 0.000 1.001 28 I CA -0.590 60.847 61.300 0.228 0.000 1.119 28 I CB 1.869 39.911 38.000 0.069 0.000 1.289 28 I HN 0.142 nan 8.210 nan 0.000 0.438 29 G N 3.440 112.429 108.800 0.316 0.000 2.614 29 G HA2 0.402 4.514 3.960 0.253 0.000 0.239 29 G HA3 0.402 4.514 3.960 0.253 0.000 0.239 29 G C -0.974 173.917 174.900 -0.016 0.000 1.240 29 G CA -0.029 45.188 45.100 0.195 0.000 0.842 29 G HN 0.760 nan 8.290 nan 0.000 0.584 30 D N -1.404 118.954 120.400 -0.070 0.000 2.664 30 D HA 0.395 5.187 4.640 0.253 0.000 0.292 30 D C 0.327 176.573 176.300 -0.090 0.000 1.214 30 D CA -0.846 53.073 54.000 -0.135 0.000 0.932 30 D CB 0.420 41.218 40.800 -0.003 0.000 1.420 30 D HN 0.145 nan 8.370 nan 0.000 0.471 31 F N 0.131 120.079 119.950 -0.004 0.000 2.134 31 F HA -0.008 4.669 4.527 0.250 0.000 0.299 31 F C 2.927 178.716 175.800 -0.019 0.000 1.097 31 F CA 2.020 60.013 58.000 -0.012 0.000 1.264 31 F CB -1.152 37.876 39.000 0.048 0.000 1.001 31 F HN 0.590 nan 8.300 nan 0.000 0.479 32 K N 0.579 121.093 120.400 0.190 0.000 2.103 32 K HA -0.034 4.437 4.320 0.253 0.000 0.207 32 K C 2.452 179.063 176.600 0.018 0.000 1.048 32 K CA 1.461 57.792 56.287 0.073 0.000 0.930 32 K CB -1.897 30.627 32.500 0.039 0.000 0.716 32 K HN 0.412 nan 8.250 nan 0.000 0.444 33 G N 0.618 109.425 108.800 0.011 0.000 2.402 33 G HA2 -0.055 4.056 3.960 0.253 0.000 0.216 33 G HA3 -0.055 4.056 3.960 0.253 0.000 0.216 33 G C 1.658 176.573 174.900 0.025 0.000 1.162 33 G CA 1.040 46.114 45.100 -0.043 0.000 0.777 33 G HN 0.462 nan 8.290 nan 0.000 0.539 34 L N 0.999 122.315 121.223 0.155 0.000 2.056 34 L HA 0.027 4.519 4.340 0.253 0.000 0.207 34 L C 2.810 179.751 176.870 0.118 0.000 1.078 34 L CA 2.630 57.624 54.840 0.257 0.000 0.749 34 L CB -1.096 41.072 42.059 0.183 0.000 0.901 34 L HN 0.163 nan 8.230 nan 0.000 0.433 35 T N -0.500 114.085 114.554 0.051 0.000 2.720 35 T HA -0.260 4.241 4.350 0.253 0.000 0.268 35 T C 1.737 176.420 174.700 -0.027 0.000 1.037 35 T CA 1.718 63.813 62.100 -0.009 0.000 1.144 35 T CB -0.290 68.559 68.868 -0.032 0.000 0.864 35 T HN 0.534 nan 8.240 nan 0.000 0.444 36 E N 0.431 120.601 120.200 -0.050 0.000 2.265 36 E HA -0.142 4.360 4.350 0.253 0.000 0.196 36 E C 1.239 177.761 176.600 -0.130 0.000 0.996 36 E CA 0.765 57.102 56.400 -0.105 0.000 0.832 36 E CB 0.170 29.776 29.700 -0.155 0.000 0.756 36 E HN 0.155 nan 8.360 nan 0.000 0.491 37 K N 0.236 120.586 120.400 -0.083 0.000 2.397 37 K HA 0.130 4.601 4.320 0.253 0.000 0.202 37 K C 1.598 178.271 176.600 0.121 0.000 1.022 37 K CA -0.078 56.187 56.287 -0.037 0.000 1.141 37 K CB 0.348 32.818 32.500 -0.051 0.000 0.857 37 K HN 0.255 nan 8.250 nan 0.000 0.514 38 L N 0.620 121.872 121.223 0.050 0.000 2.131 38 L HA -0.187 4.304 4.340 0.253 0.000 0.210 38 L C 1.441 178.325 176.870 0.023 0.000 1.092 38 L CA 1.136 55.990 54.840 0.023 0.000 0.759 38 L CB -0.294 41.750 42.059 -0.025 0.000 0.903 38 L HN 0.105 nan 8.230 nan 0.000 0.435 39 D N -0.693 119.727 120.400 0.034 0.000 2.178 39 D HA -0.227 4.565 4.640 0.253 0.000 0.201 39 D C 1.878 178.229 176.300 0.085 0.000 0.980 39 D CA 1.188 55.210 54.000 0.038 0.000 0.842 39 D CB -0.089 40.730 40.800 0.031 0.000 0.948 39 D HN 0.345 nan 8.370 nan 0.000 0.472 40 Y N 1.536 121.859 120.300 0.038 0.000 2.163 40 Y HA -0.134 4.564 4.550 0.248 0.000 0.288 40 Y C 2.170 178.135 175.900 0.108 0.000 1.136 40 Y CA 1.271 59.440 58.100 0.116 0.000 1.147 40 Y CB -0.509 38.064 38.460 0.188 0.000 0.987 40 Y HN -0.118 nan 8.280 nan 0.000 0.509 41 L N 0.182 121.339 121.223 -0.110 0.000 2.046 41 L HA -0.198 4.294 4.340 0.253 0.000 0.208 41 L C 2.517 179.268 176.870 -0.199 0.000 1.077 41 L CA 1.800 56.463 54.840 -0.294 0.000 0.747 41 L CB -0.652 41.258 42.059 -0.249 0.000 0.896 41 L HN 0.120 nan 8.230 nan 0.000 0.432 42 K N 0.864 121.203 120.400 -0.103 0.000 2.063 42 K HA -0.138 4.334 4.320 0.253 0.000 0.208 42 K C 1.927 178.496 176.600 -0.053 0.000 1.048 42 K CA 1.721 57.968 56.287 -0.068 0.000 0.928 42 K CB -0.846 31.627 32.500 -0.045 0.000 0.713 42 K HN 0.225 nan 8.250 nan 0.000 0.442 43 G N 0.484 109.259 108.800 -0.042 0.000 2.448 43 G HA2 -0.198 3.914 3.960 0.253 0.000 0.219 43 G HA3 -0.198 3.914 3.960 0.253 0.000 0.219 43 G C 1.363 176.255 174.900 -0.014 0.000 1.127 43 G CA 0.820 45.923 45.100 0.005 0.000 0.766 43 G HN 0.342 nan 8.290 nan 0.000 0.552 44 L N 0.643 121.798 121.223 -0.113 0.000 2.141 44 L HA 0.273 4.765 4.340 0.253 0.000 0.209 44 L C 1.937 178.761 176.870 -0.077 0.000 1.094 44 L CA 1.974 56.714 54.840 -0.167 0.000 0.763 44 L CB -0.181 41.724 42.059 -0.256 0.000 0.908 44 L HN 0.462 nan 8.230 nan 0.000 0.437 45 G N -1.258 107.526 108.800 -0.027 0.000 2.148 45 G HA2 -0.150 3.962 3.960 0.253 0.000 0.157 45 G HA3 -0.150 3.962 3.960 0.253 0.000 0.157 45 G C 0.071 175.050 174.900 0.131 0.000 1.012 45 G CA -0.071 45.074 45.100 0.075 0.000 0.677 45 G HN 0.142 nan 8.290 nan 0.000 0.506 46 I N 1.726 122.314 120.570 0.031 0.000 2.556 46 I HA 0.208 4.530 4.170 0.253 0.000 0.284 46 I C 0.831 176.954 176.117 0.010 0.000 1.114 46 I CA -0.115 61.206 61.300 0.035 0.000 1.418 46 I CB 0.807 38.780 38.000 -0.046 0.000 1.394 46 I HN 0.070 nan 8.210 nan 0.000 0.552 47 D N 4.331 124.741 120.400 0.015 0.000 2.324 47 D HA 0.224 5.016 4.640 0.253 0.000 0.212 47 D C 0.540 176.723 176.300 -0.195 0.000 0.984 47 D CA 0.712 54.681 54.000 -0.052 0.000 0.885 47 D CB 0.921 41.751 40.800 0.050 0.000 0.996 47 D HN 0.622 nan 8.370 nan 0.000 0.505 48 A N 0.205 122.828 122.820 -0.328 0.000 2.594 48 A HA 0.660 5.132 4.320 0.253 0.000 0.295 48 A C -1.440 176.003 177.584 -0.235 0.000 1.071 48 A CA -0.548 51.213 52.037 -0.460 0.000 0.685 48 A CB 1.453 19.832 19.000 -1.036 0.000 1.285 48 A HN 0.000 nan 8.150 nan 0.000 0.405 49 I N 0.898 121.477 120.570 0.015 0.000 2.509 49 I HA 0.443 4.765 4.170 0.253 0.000 0.293 49 I C -1.081 175.321 176.117 0.475 0.000 1.020 49 I CA -0.241 61.200 61.300 0.236 0.000 1.088 49 I CB 1.923 39.980 38.000 0.095 0.000 1.267 49 I HN 0.780 nan 8.210 nan 0.000 0.430 50 W N 9.231 130.797 121.300 0.442 0.000 2.376 50 W HA 0.682 5.209 4.660 -0.223 0.000 0.312 50 W C -1.116 175.559 176.519 0.260 0.000 1.060 50 W CA -1.667 55.943 57.345 0.441 0.000 1.221 50 W CB 0.672 30.519 29.460 0.646 0.000 1.281 50 W HN 0.326 nan 8.180 nan 0.000 0.456 51 I N 3.492 124.189 120.570 0.211 0.000 2.460 51 I HA 0.514 4.836 4.170 0.253 0.000 0.298 51 I C 0.094 176.144 176.117 -0.112 0.000 0.989 51 I CA -0.951 60.291 61.300 -0.096 0.000 1.173 51 I CB 1.278 39.280 38.000 0.003 0.000 1.338 51 I HN 0.385 nan 8.210 nan 0.000 0.456 52 N N 5.071 123.588 118.700 -0.304 0.000 2.326 52 N HA 0.230 5.122 4.740 0.253 0.000 0.239 52 N C -2.540 172.920 175.510 -0.082 0.000 1.301 52 N CA -0.594 52.344 53.050 -0.187 0.000 0.909 52 N CB -0.177 38.122 38.487 -0.313 0.000 1.156 52 N HN 0.500 nan 8.380 nan 0.000 0.462 53 P HA -0.127 nan 4.420 nan 0.000 0.259 53 P C -0.466 176.777 177.300 -0.095 0.000 1.155 53 P CA 0.964 63.976 63.100 -0.146 0.000 0.759 53 P CB 0.076 31.520 31.700 -0.426 0.000 0.753 54 H N 1.979 120.802 119.070 -0.411 0.000 2.649 54 H HA 0.210 4.915 4.556 0.247 0.000 0.258 54 H C -0.557 174.470 175.328 -0.501 0.000 1.165 54 H CA -0.367 55.511 56.048 -0.282 0.000 1.006 54 H CB -0.452 29.305 29.762 -0.009 0.000 1.743 54 H HN 0.296 nan 8.280 nan 0.000 0.609 55 Y N 1.263 121.247 120.300 -0.526 0.000 2.458 55 Y HA 0.566 5.263 4.550 0.244 0.000 0.322 55 Y C 0.867 176.568 175.900 -0.331 0.000 1.259 55 Y CA -0.866 56.975 58.100 -0.431 0.000 1.302 55 Y CB 0.614 38.800 38.460 -0.455 0.000 1.314 55 Y HN 0.209 nan 8.280 nan 0.000 0.509 56 A N 1.336 124.098 122.820 -0.097 0.000 2.546 56 A HA 0.399 4.871 4.320 0.253 0.000 0.243 56 A C 0.257 177.721 177.584 -0.201 0.000 1.063 56 A CA 0.606 52.545 52.037 -0.162 0.000 0.757 56 A CB -0.416 18.496 19.000 -0.146 0.000 0.991 56 A HN 0.617 nan 8.150 nan 0.000 0.503 57 S N 2.494 118.066 115.700 -0.213 0.000 2.535 57 S HA 0.629 5.251 4.470 0.253 0.000 0.272 57 S C -2.636 171.865 174.600 -0.166 0.000 1.149 57 S CA -0.840 57.244 58.200 -0.193 0.000 0.888 57 S CB 1.648 64.724 63.200 -0.207 0.000 1.110 57 S HN 0.305 nan 8.310 nan 0.000 0.463 58 P HA 0.226 nan 4.420 nan 0.000 0.237 58 P C -0.164 177.079 177.300 -0.095 0.000 1.178 58 P CA 0.347 63.388 63.100 -0.099 0.000 0.766 58 P CB -0.088 31.569 31.700 -0.072 0.000 0.876 59 N N -1.746 116.891 118.700 -0.105 0.000 2.747 59 N HA -0.131 4.761 4.740 0.253 0.000 0.249 59 N C 0.836 176.319 175.510 -0.045 0.000 1.107 59 N CA 1.402 54.393 53.050 -0.098 0.000 0.707 59 N CB -1.802 36.595 38.487 -0.150 0.000 1.054 59 N HN 0.306 nan 8.380 nan 0.000 0.555 60 T N -3.975 110.568 114.554 -0.020 0.000 2.962 60 T HA -0.083 4.418 4.350 0.253 0.000 0.270 60 T C 0.842 175.548 174.700 0.010 0.000 1.088 60 T CA 1.560 63.657 62.100 -0.004 0.000 1.127 60 T CB 0.236 69.109 68.868 0.008 0.000 0.883 60 T HN 0.172 nan 8.240 nan 0.000 0.493 61 D N 0.954 121.385 120.400 0.050 0.000 2.908 61 D HA 0.175 4.967 4.640 0.253 0.000 0.361 61 D C -0.702 175.705 176.300 0.179 0.000 1.416 61 D CA -0.698 53.365 54.000 0.105 0.000 0.796 61 D CB -1.310 39.606 40.800 0.193 0.000 1.185 61 D HN 0.411 nan 8.370 nan 0.000 0.451 62 N N 0.500 119.238 118.700 0.062 0.000 2.686 62 N HA -0.233 4.659 4.740 0.253 0.000 0.261 62 N C 0.933 176.426 175.510 -0.028 0.000 1.001 62 N CA 0.510 53.557 53.050 -0.005 0.000 0.764 62 N CB -0.661 37.866 38.487 0.066 0.000 0.898 62 N HN 0.529 nan 8.380 nan 0.000 0.544 63 G N -1.120 107.614 108.800 -0.111 0.000 2.279 63 G HA2 -0.377 3.735 3.960 0.253 0.000 0.223 63 G HA3 -0.377 3.735 3.960 0.253 0.000 0.223 63 G C 0.367 175.118 174.900 -0.248 0.000 1.015 63 G CA 0.224 45.187 45.100 -0.229 0.000 0.621 63 G HN 0.469 nan 8.290 nan 0.000 0.506 64 Y N 2.772 123.095 120.300 0.038 0.000 2.529 64 Y HA 0.262 4.952 4.550 0.233 0.000 0.290 64 Y C 0.843 176.809 175.900 0.110 0.000 1.177 64 Y CA 0.777 58.928 58.100 0.086 0.000 1.305 64 Y CB 0.474 39.012 38.460 0.130 0.000 1.047 64 Y HN 0.417 nan 8.280 nan 0.000 0.522 65 D N 0.089 120.564 120.400 0.125 0.000 2.438 65 D HA 0.213 5.005 4.640 0.253 0.000 0.257 65 D C -0.479 175.785 176.300 -0.060 0.000 1.148 65 D CA -0.129 53.923 54.000 0.088 0.000 0.902 65 D CB 0.436 41.283 40.800 0.078 0.000 1.062 65 D HN 0.134 nan 8.370 nan 0.000 0.518 66 I N 1.609 122.089 120.570 -0.150 0.000 2.371 66 I HA 0.023 4.344 4.170 0.253 0.000 0.290 66 I C 1.542 177.466 176.117 -0.322 0.000 1.028 66 I CA -0.328 60.768 61.300 -0.341 0.000 1.345 66 I CB 1.526 39.100 38.000 -0.710 0.000 1.407 66 I HN 0.350 nan 8.210 nan 0.000 0.501 67 S N 2.508 118.035 115.700 -0.288 0.000 2.535 67 S HA 0.105 4.727 4.470 0.253 0.000 0.214 67 S C 0.226 174.518 174.600 -0.513 0.000 0.980 67 S CA -0.169 57.862 58.200 -0.282 0.000 0.907 67 S CB 0.122 63.191 63.200 -0.219 0.000 0.790 67 S HN 0.731 nan 8.310 nan 0.000 0.510 68 D N -0.280 119.829 120.400 -0.485 0.000 2.419 68 D HA 0.167 4.959 4.640 0.253 0.000 0.219 68 D C -0.713 175.418 176.300 -0.281 0.000 1.349 68 D CA -0.475 53.241 54.000 -0.474 0.000 0.964 68 D CB 0.184 40.776 40.800 -0.348 0.000 1.463 68 D HN 0.015 nan 8.370 nan 0.000 0.573 69 Y N 1.878 122.101 120.300 -0.127 0.000 2.651 69 Y HA 0.025 4.724 4.550 0.248 0.000 0.296 69 Y C 1.966 178.025 175.900 0.267 0.000 1.150 69 Y CA 0.865 58.939 58.100 -0.043 0.000 1.348 69 Y CB 0.235 38.651 38.460 -0.072 0.000 0.983 69 Y HN 0.192 nan 8.280 nan 0.000 0.555 70 R N -0.301 120.286 120.500 0.144 0.000 2.543 70 R HA 0.140 4.632 4.340 0.253 0.000 0.323 70 R C -0.353 175.985 176.300 0.062 0.000 1.002 70 R CA 0.044 56.089 56.100 -0.093 0.000 1.106 70 R CB 0.598 30.455 30.300 -0.738 0.000 1.280 70 R HN 0.059 nan 8.270 nan 0.000 0.549 71 E N 1.245 121.548 120.200 0.171 0.000 2.288 71 E HA 0.201 4.703 4.350 0.253 0.000 0.268 71 E C -0.379 176.333 176.600 0.187 0.000 0.885 71 E CA -0.775 55.707 56.400 0.138 0.000 0.767 71 E CB 2.595 32.302 29.700 0.012 0.000 1.220 71 E HN -0.074 nan 8.360 nan 0.000 0.427 72 V N -0.773 119.260 119.914 0.199 0.000 2.834 72 V HA 0.382 4.654 4.120 0.253 0.000 0.301 72 V C 0.693 176.808 176.094 0.036 0.000 1.066 72 V CA -0.898 61.516 62.300 0.191 0.000 1.052 72 V CB 0.986 33.080 31.823 0.451 0.000 1.021 72 V HN 0.782 nan 8.190 nan 0.000 0.480 73 M N 3.603 123.135 119.600 -0.112 0.000 2.252 73 M HA 0.236 4.868 4.480 0.253 0.000 0.348 73 M C 1.518 177.684 176.300 -0.223 0.000 1.334 73 M CA 0.761 55.878 55.300 -0.304 0.000 1.071 73 M CB 1.012 33.179 32.600 -0.722 0.000 1.763 73 M HN 1.125 nan 8.290 nan 0.000 0.452 74 K N 3.900 124.191 120.400 -0.181 0.000 2.044 74 K HA -0.212 4.260 4.320 0.253 0.000 0.210 74 K C 1.358 177.886 176.600 -0.120 0.000 1.049 74 K CA 2.521 58.744 56.287 -0.108 0.000 0.927 74 K CB -1.094 31.346 32.500 -0.100 0.000 0.713 74 K HN 0.879 nan 8.250 nan 0.000 0.443 75 E N -0.734 119.332 120.200 -0.224 0.000 2.209 75 E HA -0.100 4.402 4.350 0.253 0.000 0.196 75 E C 1.828 178.412 176.600 -0.027 0.000 0.993 75 E CA 1.295 57.596 56.400 -0.166 0.000 0.819 75 E CB -0.207 29.338 29.700 -0.258 0.000 0.745 75 E HN 0.766 nan 8.360 nan 0.000 0.477 76 Y N -1.117 119.022 120.300 -0.269 0.000 2.490 76 Y HA 0.352 5.052 4.550 0.249 0.000 0.285 76 Y C 1.431 177.202 175.900 -0.215 0.000 1.117 76 Y CA 0.599 58.406 58.100 -0.487 0.000 1.262 76 Y CB 0.115 37.900 38.460 -1.125 0.000 1.043 76 Y HN 0.050 nan 8.280 nan 0.000 0.553 77 G N -0.539 108.359 108.800 0.164 0.000 2.292 77 G HA2 0.171 4.283 3.960 0.253 0.000 0.194 77 G HA3 0.171 4.283 3.960 0.253 0.000 0.194 77 G C -0.587 174.481 174.900 0.281 0.000 1.329 77 G CA -0.356 44.916 45.100 0.286 0.000 1.100 77 G HN 0.245 nan 8.290 nan 0.000 0.470 78 T N -2.656 112.078 114.554 0.300 0.000 2.910 78 T HA 0.544 5.046 4.350 0.253 0.000 0.287 78 T C 1.344 176.200 174.700 0.261 0.000 1.050 78 T CA 0.452 62.687 62.100 0.224 0.000 1.011 78 T CB 1.783 70.735 68.868 0.139 0.000 1.195 78 T HN 0.995 nan 8.240 nan 0.000 0.540 79 M N 0.473 120.202 119.600 0.215 0.000 2.202 79 M HA 0.011 4.643 4.480 0.253 0.000 0.262 79 M C 2.088 178.501 176.300 0.188 0.000 1.063 79 M CA 1.748 57.188 55.300 0.233 0.000 1.097 79 M CB -1.030 31.677 32.600 0.179 0.000 1.382 79 M HN 0.891 nan 8.290 nan 0.000 0.413 80 E N -0.456 119.819 120.200 0.124 0.000 2.110 80 E HA -0.228 4.274 4.350 0.253 0.000 0.193 80 E C 1.337 177.960 176.600 0.037 0.000 0.988 80 E CA 1.565 58.007 56.400 0.070 0.000 0.804 80 E CB -0.068 29.665 29.700 0.055 0.000 0.745 80 E HN 0.552 nan 8.360 nan 0.000 0.458 81 D N -0.079 120.361 120.400 0.067 0.000 2.117 81 D HA -0.150 4.642 4.640 0.253 0.000 0.198 81 D C 1.715 177.881 176.300 -0.224 0.000 0.982 81 D CA 0.689 54.696 54.000 0.010 0.000 0.828 81 D CB -0.389 40.526 40.800 0.191 0.000 0.967 81 D HN 0.204 nan 8.370 nan 0.000 0.464 82 F N 2.380 122.059 119.950 -0.451 0.000 2.095 82 F HA -0.215 4.461 4.527 0.247 0.000 0.298 82 F C 1.760 177.355 175.800 -0.342 0.000 1.104 82 F CA 1.537 59.106 58.000 -0.719 0.000 1.232 82 F CB -0.076 38.668 39.000 -0.428 0.000 0.987 82 F HN -0.208 nan 8.300 nan 0.000 0.475 83 D N 0.030 120.356 120.400 -0.124 0.000 2.149 83 D HA -0.207 4.585 4.640 0.253 0.000 0.198 83 D C 2.343 178.503 176.300 -0.234 0.000 0.990 83 D CA 1.317 55.225 54.000 -0.154 0.000 0.839 83 D CB -0.525 40.271 40.800 -0.007 0.000 0.948 83 D HN 0.333 nan 8.370 nan 0.000 0.460 84 R N 0.252 120.636 120.500 -0.192 0.000 2.081 84 R HA -0.135 4.357 4.340 0.253 0.000 0.235 84 R C 2.292 178.457 176.300 -0.226 0.000 1.131 84 R CA 0.795 56.798 56.100 -0.163 0.000 0.960 84 R CB -0.356 29.881 30.300 -0.105 0.000 0.856 84 R HN 0.146 nan 8.270 nan 0.000 0.436 85 L N 0.499 121.515 121.223 -0.345 0.000 2.012 85 L HA -0.186 4.305 4.340 0.253 0.000 0.210 85 L C 2.060 178.713 176.870 -0.363 0.000 1.073 85 L CA 1.818 56.444 54.840 -0.357 0.000 0.748 85 L CB -0.412 41.344 42.059 -0.505 0.000 0.891 85 L HN 0.227 nan 8.230 nan 0.000 0.431 86 M N -0.160 119.142 119.600 -0.497 0.000 2.073 86 M HA -0.214 4.418 4.480 0.253 0.000 0.258 86 M C 2.469 178.637 176.300 -0.220 0.000 1.070 86 M CA 2.090 57.164 55.300 -0.377 0.000 1.103 86 M CB -1.734 30.630 32.600 -0.394 0.000 1.321 86 M HN 0.506 nan 8.290 nan 0.000 0.405 87 A N -0.101 122.605 122.820 -0.190 0.000 1.908 87 A HA -0.160 4.312 4.320 0.253 0.000 0.218 87 A C 2.046 179.560 177.584 -0.116 0.000 1.181 87 A CA 1.538 53.499 52.037 -0.128 0.000 0.627 87 A CB -0.552 18.384 19.000 -0.108 0.000 0.818 87 A HN 0.481 nan 8.150 nan 0.000 0.445 88 E N -0.230 119.893 120.200 -0.128 0.000 2.208 88 E HA -0.051 4.451 4.350 0.253 0.000 0.193 88 E C 1.982 178.519 176.600 -0.105 0.000 0.988 88 E CA 0.543 56.881 56.400 -0.105 0.000 0.828 88 E CB -0.271 29.370 29.700 -0.099 0.000 0.763 88 E HN 0.682 nan 8.360 nan 0.000 0.478 89 L N 0.541 121.687 121.223 -0.128 0.000 2.072 89 L HA -0.107 4.385 4.340 0.253 0.000 0.205 89 L C 2.625 179.426 176.870 -0.116 0.000 1.079 89 L CA 1.004 55.770 54.840 -0.122 0.000 0.752 89 L CB -0.231 41.744 42.059 -0.140 0.000 0.906 89 L HN 0.022 nan 8.230 nan 0.000 0.436 90 K N 0.525 120.857 120.400 -0.115 0.000 2.097 90 K HA -0.197 4.275 4.320 0.253 0.000 0.206 90 K C 2.063 178.610 176.600 -0.090 0.000 1.049 90 K CA 1.340 57.565 56.287 -0.103 0.000 0.933 90 K CB 0.107 32.552 32.500 -0.092 0.000 0.717 90 K HN 0.175 nan 8.250 nan 0.000 0.442 91 K N 0.002 120.353 120.400 -0.082 0.000 2.211 91 K HA -0.139 4.333 4.320 0.253 0.000 0.204 91 K C 1.707 178.266 176.600 -0.069 0.000 1.047 91 K CA 1.280 57.526 56.287 -0.069 0.000 0.935 91 K CB -0.006 32.457 32.500 -0.062 0.000 0.728 91 K HN 0.123 nan 8.250 nan 0.000 0.452 92 R N -0.380 120.073 120.500 -0.077 0.000 2.359 92 R HA 0.080 4.572 4.340 0.253 0.000 0.231 92 R C 0.684 176.930 176.300 -0.090 0.000 0.913 92 R CA 0.387 56.442 56.100 -0.075 0.000 1.075 92 R CB 0.637 30.894 30.300 -0.071 0.000 1.087 92 R HN 0.294 nan 8.270 nan 0.000 0.515 93 G N 1.482 110.221 108.800 -0.101 0.000 2.179 93 G HA2 -0.313 3.798 3.960 0.253 0.000 0.257 93 G HA3 -0.313 3.798 3.960 0.253 0.000 0.257 93 G C 0.106 174.914 174.900 -0.152 0.000 1.010 93 G CA 0.323 45.350 45.100 -0.122 0.000 0.736 93 G HN 0.197 nan 8.290 nan 0.000 0.513 94 M N -0.280 119.232 119.600 -0.147 0.000 2.444 94 M HA 0.627 5.259 4.480 0.253 0.000 0.319 94 M C 0.642 176.826 176.300 -0.193 0.000 1.183 94 M CA -0.676 54.523 55.300 -0.167 0.000 1.032 94 M CB 1.197 33.718 32.600 -0.132 0.000 1.569 94 M HN 0.032 nan 8.290 nan 0.000 0.468 95 R N 1.399 121.763 120.500 -0.228 0.000 2.732 95 R HA 0.700 5.192 4.340 0.253 0.000 0.278 95 R C -1.416 174.850 176.300 -0.056 0.000 0.976 95 R CA -1.002 54.981 56.100 -0.195 0.000 0.963 95 R CB 1.476 31.562 30.300 -0.356 0.000 1.150 95 R HN 0.526 nan 8.270 nan 0.000 0.478 96 L N 2.240 123.484 121.223 0.034 0.000 2.322 96 L HA 0.552 5.044 4.340 0.253 0.000 0.281 96 L C -0.584 176.449 176.870 0.272 0.000 1.014 96 L CA -0.427 54.484 54.840 0.119 0.000 0.815 96 L CB 1.604 43.684 42.059 0.035 0.000 1.247 96 L HN 0.692 nan 8.230 nan 0.000 0.421 97 M N 6.839 126.679 119.600 0.400 0.000 2.181 97 M HA 0.640 5.272 4.480 0.253 0.000 0.323 97 M C -1.218 175.355 176.300 0.455 0.000 1.004 97 M CA -0.772 54.814 55.300 0.478 0.000 0.941 97 M CB 1.434 34.447 32.600 0.688 0.000 1.579 97 M HN 0.544 nan 8.290 nan 0.000 0.427 98 V N 1.046 121.166 119.914 0.344 0.000 3.096 98 V HA 0.610 4.882 4.120 0.253 0.000 0.319 98 V C -0.456 175.817 176.094 0.299 0.000 1.082 98 V CA -0.731 61.767 62.300 0.331 0.000 1.022 98 V CB 1.660 33.633 31.823 0.250 0.000 1.103 98 V HN 0.825 nan 8.190 nan 0.000 0.455 99 D N 0.711 121.325 120.400 0.357 0.000 2.210 99 D HA 0.503 5.294 4.640 0.253 0.000 0.249 99 D C -1.012 175.361 176.300 0.121 0.000 1.078 99 D CA -0.013 54.149 54.000 0.270 0.000 0.875 99 D CB 1.892 42.923 40.800 0.385 0.000 1.175 99 D HN 0.502 nan 8.370 nan 0.000 0.440 100 V N 3.982 123.851 119.914 -0.076 0.000 2.378 100 V HA 0.235 4.507 4.120 0.253 0.000 0.288 100 V C 0.090 176.196 176.094 0.020 0.000 1.016 100 V CA -0.788 61.424 62.300 -0.146 0.000 0.840 100 V CB 1.784 33.317 31.823 -0.484 0.000 0.994 100 V HN 0.338 nan 8.190 nan 0.000 0.431 101 V N 7.131 127.072 119.914 0.045 0.000 2.239 101 V HA 0.357 4.629 4.120 0.253 0.000 0.267 101 V C 0.574 176.733 176.094 0.107 0.000 1.056 101 V CA -0.055 62.300 62.300 0.092 0.000 0.830 101 V CB 0.647 32.491 31.823 0.036 0.000 1.090 101 V HN 0.862 nan 8.190 nan 0.000 0.459 102 I N -0.173 120.510 120.570 0.189 0.000 3.833 102 I HA 0.429 4.751 4.170 0.253 0.000 0.328 102 I C 1.140 177.407 176.117 0.250 0.000 1.554 102 I CA 0.022 61.408 61.300 0.142 0.000 1.116 102 I CB 0.099 38.149 38.000 0.082 0.000 1.182 102 I HN 0.433 nan 8.210 nan 0.000 0.459 103 N N 1.502 120.387 118.700 0.308 0.000 2.395 103 N HA -0.012 4.880 4.740 0.253 0.000 0.175 103 N C 0.425 176.206 175.510 0.453 0.000 1.029 103 N CA 0.659 54.032 53.050 0.538 0.000 0.897 103 N CB 0.307 39.217 38.487 0.706 0.000 0.991 103 N HN 0.642 nan 8.380 nan 0.000 0.441 104 H N -2.872 116.422 119.070 0.373 0.000 3.017 104 H HA 0.483 5.187 4.556 0.246 0.000 0.346 104 H C -1.257 174.254 175.328 0.306 0.000 1.286 104 H CA -0.887 55.361 56.048 0.333 0.000 1.120 104 H CB 0.784 30.743 29.762 0.328 0.000 1.860 104 H HN 0.061 nan 8.280 nan 0.000 0.542 105 S N 0.302 116.233 115.700 0.386 0.000 2.745 105 S HA 0.488 5.110 4.470 0.253 0.000 0.306 105 S C -0.120 174.573 174.600 0.153 0.000 1.137 105 S CA -0.435 57.910 58.200 0.242 0.000 0.900 105 S CB 1.945 65.301 63.200 0.259 0.000 1.176 105 S HN 0.829 nan 8.310 nan 0.000 0.520 106 S N -0.202 115.523 115.700 0.042 0.000 2.603 106 S HA 0.210 4.831 4.470 0.253 0.000 0.268 106 S C 0.653 175.182 174.600 -0.119 0.000 1.317 106 S CA 0.158 58.343 58.200 -0.025 0.000 1.012 106 S CB 0.221 63.388 63.200 -0.055 0.000 0.926 106 S HN 0.806 nan 8.310 nan 0.000 0.539 107 D N 1.455 121.709 120.400 -0.243 0.000 2.363 107 D HA -0.027 4.765 4.640 0.253 0.000 0.220 107 D C 1.064 177.345 176.300 -0.030 0.000 0.994 107 D CA 0.575 54.312 54.000 -0.439 0.000 0.890 107 D CB -0.085 40.403 40.800 -0.520 0.000 0.906 107 D HN 0.462 nan 8.370 nan 0.000 0.530 108 Q N -0.281 119.506 119.800 -0.022 0.000 2.392 108 Q HA -0.002 4.489 4.340 0.253 0.000 0.203 108 Q C 0.431 176.425 176.000 -0.010 0.000 0.917 108 Q CA 0.003 55.804 55.803 -0.004 0.000 0.939 108 Q CB -0.285 28.423 28.738 -0.051 0.000 1.063 108 Q HN 0.551 nan 8.270 nan 0.000 0.516 109 H N 2.228 121.255 119.070 -0.073 0.000 2.928 109 H HA -0.029 4.678 4.556 0.252 0.000 0.338 109 H C 0.940 176.225 175.328 -0.072 0.000 1.047 109 H CA 0.535 56.502 56.048 -0.136 0.000 1.435 109 H CB 1.000 30.683 29.762 -0.132 0.000 1.428 109 H HN 0.028 nan 8.280 nan 0.000 0.590 110 E N 3.947 124.036 120.200 -0.185 0.000 2.130 110 E HA -0.229 4.273 4.350 0.253 0.000 0.196 110 E C 2.056 178.735 176.600 0.131 0.000 0.998 110 E CA 0.984 57.349 56.400 -0.059 0.000 0.806 110 E CB -0.153 29.437 29.700 -0.184 0.000 0.738 110 E HN 0.705 nan 8.360 nan 0.000 0.459 111 W N 0.213 121.704 121.300 0.318 0.000 2.318 111 W HA -0.180 4.631 4.660 0.251 0.000 0.313 111 W C 2.293 178.966 176.519 0.257 0.000 1.221 111 W CA 0.461 57.862 57.345 0.094 0.000 1.266 111 W CB -1.543 28.102 29.460 0.308 0.000 1.150 111 W HN 0.090 nan 8.180 nan 0.000 0.496 112 F N 1.301 121.482 119.950 0.386 0.000 2.206 112 F HA -0.104 4.577 4.527 0.256 0.000 0.298 112 F C 2.206 178.005 175.800 -0.002 0.000 1.090 112 F CA 1.705 59.683 58.000 -0.036 0.000 1.323 112 F CB -0.372 38.403 39.000 -0.375 0.000 1.028 112 F HN -0.236 nan 8.300 nan 0.000 0.492 113 K N -0.359 120.078 120.400 0.063 0.000 2.103 113 K HA -0.137 4.335 4.320 0.253 0.000 0.207 113 K C 2.197 178.722 176.600 -0.125 0.000 1.048 113 K CA 1.661 57.919 56.287 -0.048 0.000 0.930 113 K CB -0.325 32.167 32.500 -0.013 0.000 0.716 113 K HN 0.199 nan 8.250 nan 0.000 0.444 114 S N 0.460 116.096 115.700 -0.107 0.000 2.362 114 S HA -0.113 4.508 4.470 0.253 0.000 0.221 114 S C 2.045 176.595 174.600 -0.083 0.000 1.032 114 S CA 1.086 59.218 58.200 -0.113 0.000 0.973 114 S CB -0.180 62.886 63.200 -0.223 0.000 0.849 114 S HN 0.304 nan 8.310 nan 0.000 0.465 115 S N 2.309 117.997 115.700 -0.019 0.000 2.374 115 S HA -0.223 4.399 4.470 0.253 0.000 0.227 115 S C 1.986 176.425 174.600 -0.267 0.000 1.037 115 S CA 1.650 59.872 58.200 0.037 0.000 1.024 115 S CB -0.313 63.120 63.200 0.387 0.000 0.861 115 S HN 0.652 nan 8.310 nan 0.000 0.456 116 R N 0.516 120.740 120.500 -0.459 0.000 2.276 116 R HA 0.312 4.804 4.340 0.253 0.000 0.203 116 R C 2.187 178.210 176.300 -0.462 0.000 1.017 116 R CA 0.910 56.627 56.100 -0.639 0.000 1.010 116 R CB -0.539 29.431 30.300 -0.551 0.000 0.900 116 R HN 0.355 nan 8.270 nan 0.000 0.469 117 A N 1.443 124.082 122.820 -0.303 0.000 1.908 117 A HA -0.080 4.392 4.320 0.253 0.000 0.218 117 A C 1.014 178.471 177.584 -0.211 0.000 1.181 117 A CA 1.401 53.312 52.037 -0.208 0.000 0.627 117 A CB -0.135 18.782 19.000 -0.137 0.000 0.818 117 A HN 0.611 nan 8.150 nan 0.000 0.445 118 S N -3.588 111.968 115.700 -0.241 0.000 2.587 118 S HA 0.464 5.086 4.470 0.253 0.000 0.269 118 S C -0.135 174.325 174.600 -0.234 0.000 1.154 118 S CA -0.478 57.598 58.200 -0.206 0.000 0.824 118 S CB 1.233 64.357 63.200 -0.127 0.000 1.118 118 S HN 0.204 nan 8.310 nan 0.000 0.462 119 K N 0.444 120.732 120.400 -0.186 0.000 2.365 119 K HA -0.047 4.425 4.320 0.253 0.000 0.199 119 K C 0.670 177.214 176.600 -0.094 0.000 1.045 119 K CA 1.484 57.679 56.287 -0.152 0.000 0.962 119 K CB -0.238 32.206 32.500 -0.093 0.000 0.759 119 K HN 0.755 nan 8.250 nan 0.000 0.469 120 D N -0.253 120.097 120.400 -0.084 0.000 2.349 120 D HA -0.077 4.715 4.640 0.253 0.000 0.214 120 D C 0.190 176.456 176.300 -0.057 0.000 1.063 120 D CA -0.175 53.790 54.000 -0.058 0.000 0.847 120 D CB -0.336 40.436 40.800 -0.047 0.000 0.933 120 D HN -0.077 nan 8.370 nan 0.000 0.513 121 N N 1.547 120.205 118.700 -0.069 0.000 2.492 121 N HA 0.009 4.901 4.740 0.253 0.000 0.262 121 N C -1.642 173.842 175.510 -0.043 0.000 1.202 121 N CA -0.986 52.039 53.050 -0.041 0.000 0.926 121 N CB 1.640 40.100 38.487 -0.044 0.000 1.078 121 N HN -0.165 nan 8.380 nan 0.000 0.454 122 P HA -0.085 nan 4.420 nan 0.000 0.221 122 P C -0.103 176.952 177.300 -0.409 0.000 1.145 122 P CA 1.346 64.315 63.100 -0.219 0.000 0.795 122 P CB 0.008 31.549 31.700 -0.265 0.000 0.775 123 Y N -2.182 117.991 120.300 -0.213 0.000 2.524 123 Y HA 0.227 4.929 4.550 0.252 0.000 0.266 123 Y C 2.197 178.081 175.900 -0.028 0.000 1.180 123 Y CA -0.378 57.513 58.100 -0.348 0.000 1.244 123 Y CB -0.159 38.048 38.460 -0.422 0.000 1.125 123 Y HN -0.253 nan 8.280 nan 0.000 0.524 124 R N 1.194 121.756 120.500 0.103 0.000 2.083 124 R HA -0.140 4.352 4.340 0.253 0.000 0.237 124 R C 0.761 177.269 176.300 0.348 0.000 1.137 124 R CA 2.030 58.225 56.100 0.157 0.000 0.951 124 R CB -0.460 29.852 30.300 0.019 0.000 0.851 124 R HN 0.124 nan 8.270 nan 0.000 0.434 125 D N -0.575 119.957 120.400 0.221 0.000 2.323 125 D HA -0.048 4.744 4.640 0.253 0.000 0.239 125 D C 0.381 176.737 176.300 0.093 0.000 1.129 125 D CA 0.263 54.366 54.000 0.173 0.000 0.865 125 D CB -0.008 40.835 40.800 0.070 0.000 0.913 125 D HN 0.267 nan 8.370 nan 0.000 0.517 126 Y N -0.576 119.669 120.300 -0.092 0.000 2.544 126 Y HA 0.023 4.725 4.550 0.253 0.000 0.286 126 Y C 0.258 175.736 175.900 -0.705 0.000 1.141 126 Y CA 0.294 58.145 58.100 -0.415 0.000 1.299 126 Y CB -0.010 38.239 38.460 -0.352 0.000 1.030 126 Y HN -0.049 nan 8.280 nan 0.000 0.543 127 Y N -2.811 117.583 120.300 0.156 0.000 2.790 127 Y HA 0.473 5.173 4.550 0.251 0.000 0.323 127 Y C -1.153 174.680 175.900 -0.111 0.000 1.230 127 Y CA -2.001 56.120 58.100 0.034 0.000 1.121 127 Y CB 0.649 39.237 38.460 0.214 0.000 1.328 127 Y HN -0.410 nan 8.280 nan 0.000 0.514 128 F N 0.584 120.679 119.950 0.243 0.000 2.361 128 F HA 0.357 5.035 4.527 0.251 0.000 0.364 128 F C -1.222 174.660 175.800 0.136 0.000 1.117 128 F CA -0.911 57.248 58.000 0.265 0.000 1.071 128 F CB 0.534 39.703 39.000 0.282 0.000 1.188 128 F HN 0.218 nan 8.300 nan 0.000 0.464 129 W N 4.401 126.047 121.300 0.578 0.000 2.587 129 W HA 0.753 5.566 4.660 0.256 0.000 0.324 129 W C -0.247 176.471 176.519 0.331 0.000 1.040 129 W CA -0.713 56.903 57.345 0.451 0.000 1.222 129 W CB 1.472 31.119 29.460 0.311 0.000 1.381 129 W HN 0.153 nan 8.180 nan 0.000 0.483 130 R N 1.548 122.300 120.500 0.421 0.000 2.707 130 R HA 0.236 4.728 4.340 0.253 0.000 0.272 130 R C -1.132 175.210 176.300 0.071 0.000 1.011 130 R CA -1.025 55.147 56.100 0.120 0.000 0.893 130 R CB 1.660 31.812 30.300 -0.247 0.000 1.233 130 R HN 0.449 nan 8.270 nan 0.000 0.464 131 D N 0.610 121.025 120.400 0.025 0.000 2.382 131 D HA 0.206 4.998 4.640 0.253 0.000 0.245 131 D C 0.705 176.934 176.300 -0.118 0.000 1.120 131 D CA 0.430 54.454 54.000 0.041 0.000 0.890 131 D CB 1.068 41.878 40.800 0.017 0.000 1.201 131 D HN 0.569 nan 8.370 nan 0.000 0.433 132 G N 0.207 109.006 108.800 -0.001 0.000 2.684 132 G HA2 0.488 4.600 3.960 0.253 0.000 0.255 132 G HA3 0.488 4.600 3.960 0.253 0.000 0.255 132 G C -0.153 174.577 174.900 -0.284 0.000 1.219 132 G CA -0.260 44.630 45.100 -0.350 0.000 0.901 132 G HN 0.609 nan 8.290 nan 0.000 0.548 133 K N -1.780 118.366 120.400 -0.424 0.000 2.385 133 K HA 0.681 5.153 4.320 0.253 0.000 0.248 133 K C 0.441 176.893 176.600 -0.246 0.000 0.955 133 K CA 0.506 56.608 56.287 -0.308 0.000 0.816 133 K CB 0.353 32.642 32.500 -0.352 0.000 1.250 133 K HN 2.079 nan 8.250 nan 0.000 0.434 134 D N -0.618 119.749 120.400 -0.056 0.000 2.713 134 D HA 0.191 4.983 4.640 0.253 0.000 0.231 134 D C 1.815 178.264 176.300 0.248 0.000 1.173 134 D CA 2.491 56.552 54.000 0.101 0.000 0.628 134 D CB -1.959 38.958 40.800 0.194 0.000 1.033 134 D HN 2.472 nan 8.370 nan 0.000 0.419 135 G N -1.046 107.846 108.800 0.154 0.000 2.179 135 G HA2 -0.056 4.056 3.960 0.253 0.000 0.260 135 G HA3 -0.056 4.056 3.960 0.253 0.000 0.260 135 G C 0.411 175.466 174.900 0.258 0.000 0.977 135 G CA 1.503 46.708 45.100 0.175 0.000 0.641 135 G HN 2.169 nan 8.290 nan 0.000 0.533 136 H N -0.863 118.193 119.070 -0.023 0.000 3.766 136 H HA 0.740 5.447 4.556 0.253 0.000 0.346 136 H C 0.159 175.307 175.328 -0.300 0.000 1.689 136 H CA -0.322 55.703 56.048 -0.039 0.000 1.205 136 H CB -0.245 29.487 29.762 -0.050 0.000 1.575 136 H HN 0.133 nan 8.280 nan 0.000 0.704 137 E N 1.037 120.930 120.200 -0.512 0.000 2.458 137 E HA 0.064 4.565 4.350 0.253 0.000 0.264 137 E C -1.721 174.202 176.600 -1.128 0.000 1.097 137 E CA -0.836 54.926 56.400 -1.063 0.000 0.973 137 E CB 0.011 29.426 29.700 -0.475 0.000 0.963 137 E HN 0.388 nan 8.360 nan 0.000 0.451 138 P HA -0.143 nan 4.420 nan 0.000 0.217 138 P C -0.481 176.325 177.300 -0.823 0.000 1.148 138 P CA 1.651 64.029 63.100 -1.204 0.000 0.828 138 P CB 0.187 30.759 31.700 -1.879 0.000 0.783 139 N N -3.194 115.077 118.700 -0.715 0.000 3.378 139 N HA 0.018 4.910 4.740 0.253 0.000 0.294 139 N C -0.497 174.944 175.510 -0.115 0.000 1.544 139 N CA -0.709 52.137 53.050 -0.341 0.000 0.872 139 N CB -0.750 37.560 38.487 -0.295 0.000 1.670 139 N HN -0.288 nan 8.380 nan 0.000 0.551 140 N N -1.445 117.256 118.700 0.002 0.000 2.370 140 N HA 0.045 4.936 4.740 0.253 0.000 0.198 140 N C -0.731 174.886 175.510 0.179 0.000 1.156 140 N CA -0.154 52.947 53.050 0.086 0.000 0.839 140 N CB -0.544 37.986 38.487 0.071 0.000 0.989 140 N HN 0.399 nan 8.380 nan 0.000 0.468 141 Y N 2.287 122.639 120.300 0.087 0.000 2.721 141 Y HA 0.152 4.856 4.550 0.257 0.000 0.329 141 Y C -1.836 173.951 175.900 -0.189 0.000 1.211 141 Y CA -2.279 55.821 58.100 0.000 0.000 1.512 141 Y CB -0.087 38.361 38.460 -0.019 0.000 1.249 141 Y HN 0.204 nan 8.280 nan 0.000 0.549 142 P HA 0.218 nan 4.420 nan 0.000 0.287 142 P C -0.762 176.134 177.300 -0.674 0.000 1.279 142 P CA -0.695 62.087 63.100 -0.530 0.000 0.867 142 P CB 2.175 33.390 31.700 -0.808 0.000 1.127 143 S N 0.495 115.915 115.700 -0.466 0.000 2.578 143 S HA 0.334 4.956 4.470 0.253 0.000 0.283 143 S C 0.915 175.382 174.600 -0.222 0.000 1.195 143 S CA -0.512 57.492 58.200 -0.327 0.000 1.050 143 S CB -0.163 62.984 63.200 -0.088 0.000 1.012 143 S HN 0.223 nan 8.310 nan 0.000 0.511 144 F N 2.366 122.191 119.950 -0.207 0.000 2.202 144 F HA 0.048 4.739 4.527 0.274 0.000 0.301 144 F C 1.005 176.831 175.800 0.044 0.000 1.082 144 F CA 1.168 59.105 58.000 -0.105 0.000 1.313 144 F CB -0.114 38.499 39.000 -0.645 0.000 1.024 144 F HN 0.566 nan 8.300 nan 0.000 0.495 145 F N 0.275 120.338 119.950 0.188 0.000 2.730 145 F HA 0.518 5.189 4.527 0.239 0.000 0.295 145 F C 0.896 176.712 175.800 0.027 0.000 1.143 145 F CA -0.630 57.406 58.000 0.059 0.000 1.367 145 F CB -0.405 38.649 39.000 0.091 0.000 0.970 145 F HN -0.069 nan 8.300 nan 0.000 0.514 146 G N -0.476 108.441 108.800 0.196 0.000 2.911 146 G HA2 0.463 4.574 3.960 0.253 0.000 0.686 146 G HA3 0.463 4.574 3.960 0.253 0.000 0.686 146 G C 0.079 175.028 174.900 0.082 0.000 1.136 146 G CA -0.404 44.767 45.100 0.117 0.000 0.764 146 G HN 1.085 nan 8.290 nan 0.000 0.626 147 G N 0.147 108.961 108.800 0.024 0.000 2.642 147 G HA2 0.258 4.370 3.960 0.253 0.000 0.231 147 G HA3 0.258 4.370 3.960 0.253 0.000 0.231 147 G C 0.745 175.628 174.900 -0.028 0.000 1.338 147 G CA 0.846 45.955 45.100 0.015 0.000 0.883 147 G HN 2.432 nan 8.290 nan 0.000 0.570 148 S N -0.256 115.448 115.700 0.007 0.000 2.585 148 S HA 0.562 5.184 4.470 0.253 0.000 0.273 148 S C 1.513 176.003 174.600 -0.184 0.000 1.339 148 S CA 0.768 58.950 58.200 -0.030 0.000 1.028 148 S CB 1.088 64.332 63.200 0.073 0.000 0.906 148 S HN 2.151 nan 8.310 nan 0.000 0.528 149 A N 3.583 126.191 122.820 -0.352 0.000 2.251 149 A HA 0.270 4.742 4.320 0.253 0.000 0.209 149 A C -0.257 176.719 177.584 -1.014 0.000 1.187 149 A CA -0.414 51.124 52.037 -0.832 0.000 0.823 149 A CB -0.220 18.417 19.000 -0.605 0.000 0.846 149 A HN 0.779 nan 8.150 nan 0.000 0.486 150 W N -0.460 120.627 121.300 -0.355 0.000 2.532 150 W HA 0.579 5.394 4.660 0.258 0.000 0.321 150 W C -0.139 176.370 176.519 -0.016 0.000 1.037 150 W CA -0.580 56.635 57.345 -0.216 0.000 1.220 150 W CB 1.152 30.464 29.460 -0.246 0.000 1.361 150 W HN 0.129 nan 8.180 nan 0.000 0.468 151 E N 3.413 123.651 120.200 0.063 0.000 2.176 151 E HA 0.272 4.774 4.350 0.253 0.000 0.267 151 E C -0.909 175.648 176.600 -0.070 0.000 0.893 151 E CA -0.855 55.482 56.400 -0.105 0.000 0.761 151 E CB 1.122 30.474 29.700 -0.581 0.000 1.133 151 E HN 0.287 nan 8.360 nan 0.000 0.409 152 K N 3.176 123.526 120.400 -0.084 0.000 2.298 152 K HA 0.133 4.605 4.320 0.253 0.000 0.280 152 K C -0.917 175.692 176.600 0.014 0.000 1.032 152 K CA -0.349 55.722 56.287 -0.361 0.000 0.958 152 K CB 0.628 32.724 32.500 -0.674 0.000 0.978 152 K HN 0.458 nan 8.250 nan 0.000 0.472 153 D N 5.831 126.329 120.400 0.163 0.000 2.440 153 D HA 0.187 4.979 4.640 0.253 0.000 0.239 153 D C -1.719 174.635 176.300 0.090 0.000 1.084 153 D CA -2.400 51.758 54.000 0.264 0.000 0.843 153 D CB 1.685 42.798 40.800 0.521 0.000 1.097 153 D HN 0.318 nan 8.370 nan 0.000 0.531 154 P HA -0.128 nan 4.420 nan 0.000 0.221 154 P C 1.519 178.812 177.300 -0.011 0.000 1.145 154 P CA 0.340 63.443 63.100 0.005 0.000 0.795 154 P CB 0.580 32.287 31.700 0.011 0.000 0.775 155 V N 0.636 120.543 119.914 -0.012 0.000 2.490 155 V HA -0.154 4.118 4.120 0.253 0.000 0.250 155 V C 2.322 178.360 176.094 -0.092 0.000 1.061 155 V CA 2.587 64.852 62.300 -0.057 0.000 1.064 155 V CB -1.496 30.276 31.823 -0.084 0.000 0.670 155 V HN 0.396 nan 8.190 nan 0.000 0.461 156 T N -5.411 109.082 114.554 -0.101 0.000 3.041 156 T HA 0.398 4.899 4.350 0.253 0.000 0.276 156 T C 1.438 176.105 174.700 -0.055 0.000 0.948 156 T CA 0.862 62.891 62.100 -0.118 0.000 0.885 156 T CB 1.023 69.749 68.868 -0.236 0.000 1.175 156 T HN 0.837 nan 8.240 nan 0.000 0.529 157 G N 1.391 110.172 108.800 -0.030 0.000 2.184 157 G HA2 -0.257 3.854 3.960 0.253 0.000 0.264 157 G HA3 -0.257 3.854 3.960 0.253 0.000 0.264 157 G C -0.094 174.810 174.900 0.007 0.000 0.975 157 G CA 0.423 45.509 45.100 -0.024 0.000 0.642 157 G HN 0.703 nan 8.290 nan 0.000 0.536 158 Q N -1.178 118.678 119.800 0.093 0.000 2.195 158 Q HA 0.670 5.161 4.340 0.253 0.000 0.250 158 Q C -0.819 175.415 176.000 0.389 0.000 0.988 158 Q CA -0.859 55.104 55.803 0.267 0.000 0.911 158 Q CB 1.075 30.030 28.738 0.362 0.000 1.258 158 Q HN 0.306 nan 8.270 nan 0.000 0.475 159 Y N 0.384 120.893 120.300 0.348 0.000 2.360 159 Y HA 0.282 4.984 4.550 0.252 0.000 0.337 159 Y C -0.553 175.599 175.900 0.419 0.000 1.039 159 Y CA -0.876 57.410 58.100 0.311 0.000 1.109 159 Y CB 0.825 39.333 38.460 0.081 0.000 1.201 159 Y HN 0.442 nan 8.280 nan 0.000 0.458 160 Y N 1.321 121.799 120.300 0.296 0.000 2.420 160 Y HA 0.699 5.399 4.550 0.251 0.000 0.334 160 Y C -1.106 174.849 175.900 0.092 0.000 1.094 160 Y CA -1.924 56.087 58.100 -0.148 0.000 1.126 160 Y CB 0.766 38.673 38.460 -0.920 0.000 1.217 160 Y HN 0.528 nan 8.280 nan 0.000 0.462 161 L N 4.632 125.841 121.223 -0.023 0.000 2.349 161 L HA 0.413 4.905 4.340 0.253 0.000 0.275 161 L C -0.918 175.821 176.870 -0.219 0.000 1.115 161 L CA -0.135 54.309 54.840 -0.659 0.000 0.820 161 L CB 0.102 41.565 42.059 -0.993 0.000 1.135 161 L HN 0.952 nan 8.230 nan 0.000 0.445 162 H N 2.476 121.316 119.070 -0.384 0.000 3.275 162 H HA 0.308 5.015 4.556 0.251 0.000 0.326 162 H C -0.664 174.566 175.328 -0.163 0.000 1.096 162 H CA -0.688 55.267 56.048 -0.156 0.000 1.579 162 H CB -0.219 29.547 29.762 0.007 0.000 1.834 162 H HN 0.477 nan 8.280 nan 0.000 0.510 163 Y N 2.071 122.203 120.300 -0.279 0.000 2.274 163 Y HA -0.032 4.669 4.550 0.250 0.000 0.290 163 Y C 0.363 175.936 175.900 -0.546 0.000 1.145 163 Y CA 0.665 58.483 58.100 -0.470 0.000 1.203 163 Y CB -0.390 37.815 38.460 -0.425 0.000 0.984 163 Y HN 0.515 nan 8.280 nan 0.000 0.533 164 F N -1.405 118.588 119.950 0.070 0.000 2.861 164 F HA 0.554 5.238 4.527 0.261 0.000 0.222 164 F C 1.635 177.526 175.800 0.151 0.000 1.320 164 F CA -0.835 57.040 58.000 -0.208 0.000 0.960 164 F CB -0.894 37.786 39.000 -0.533 0.000 2.058 164 F HN -0.244 nan 8.300 nan 0.000 0.528 165 G N -0.118 108.980 108.800 0.496 0.000 2.647 165 G HA2 0.145 4.257 3.960 0.253 0.000 0.234 165 G HA3 0.145 4.257 3.960 0.253 0.000 0.234 165 G C 0.705 175.588 174.900 -0.028 0.000 1.252 165 G CA -0.274 45.055 45.100 0.382 0.000 0.846 165 G HN 0.682 nan 8.290 nan 0.000 0.589 166 R N -0.539 119.777 120.500 -0.306 0.000 2.235 166 R HA -0.023 4.468 4.340 0.253 0.000 0.213 166 R C 1.560 177.719 176.300 -0.234 0.000 1.059 166 R CA 1.281 56.920 56.100 -0.770 0.000 0.997 166 R CB -0.020 30.011 30.300 -0.449 0.000 0.884 166 R HN 0.540 nan 8.270 nan 0.000 0.462 167 Q N 0.555 120.298 119.800 -0.094 0.000 2.247 167 Q HA 0.126 4.618 4.340 0.253 0.000 0.205 167 Q C -0.318 175.644 176.000 -0.063 0.000 0.896 167 Q CA 0.174 55.933 55.803 -0.074 0.000 0.950 167 Q CB 0.906 29.624 28.738 -0.033 0.000 1.054 167 Q HN 0.398 nan 8.270 nan 0.000 0.482 168 Q N 1.571 121.367 119.800 -0.006 0.000 3.075 168 Q HA 0.217 4.708 4.340 0.253 0.000 0.318 168 Q C -2.477 173.611 176.000 0.146 0.000 0.907 168 Q CA -1.852 54.010 55.803 0.099 0.000 0.882 168 Q CB 1.244 30.060 28.738 0.130 0.000 1.386 168 Q HN 0.109 nan 8.270 nan 0.000 0.408 169 P HA -0.039 nan 4.420 nan 0.000 0.267 169 P C -0.625 176.896 177.300 0.368 0.000 1.205 169 P CA 0.035 63.170 63.100 0.058 0.000 0.765 169 P CB 0.909 32.188 31.700 -0.702 0.000 0.828 170 D N 2.264 122.887 120.400 0.372 0.000 2.424 170 D HA 0.160 4.952 4.640 0.253 0.000 0.244 170 D C 0.430 176.994 176.300 0.440 0.000 1.134 170 D CA 0.232 54.474 54.000 0.404 0.000 0.881 170 D CB 0.159 41.062 40.800 0.171 0.000 1.191 170 D HN 0.255 nan 8.370 nan 0.000 0.445 171 L N 2.591 124.001 121.223 0.311 0.000 2.417 171 L HA 0.162 4.653 4.340 0.253 0.000 0.268 171 L C 0.835 177.675 176.870 -0.049 0.000 1.158 171 L CA -0.371 54.447 54.840 -0.037 0.000 0.819 171 L CB 0.448 42.453 42.059 -0.089 0.000 1.112 171 L HN 0.337 nan 8.230 nan 0.000 0.458 172 N N 1.712 120.139 118.700 -0.456 0.000 2.719 172 N HA 0.035 4.927 4.740 0.253 0.000 0.243 172 N C 0.273 175.552 175.510 -0.385 0.000 1.104 172 N CA -0.183 52.493 53.050 -0.624 0.000 0.981 172 N CB 0.334 38.281 38.487 -0.899 0.000 1.290 172 N HN 0.472 nan 8.380 nan 0.000 0.513 173 W N 1.115 122.257 121.300 -0.264 0.000 2.611 173 W HA 0.002 4.813 4.660 0.252 0.000 0.251 173 W C 1.117 177.347 176.519 -0.481 0.000 1.265 173 W CA 0.102 57.197 57.345 -0.417 0.000 1.295 173 W CB 0.331 29.607 29.460 -0.307 0.000 1.129 173 W HN 0.445 nan 8.180 nan 0.000 0.630 174 D N -1.259 119.172 120.400 0.052 0.000 2.363 174 D HA -0.027 4.765 4.640 0.253 0.000 0.220 174 D C 0.297 176.570 176.300 -0.045 0.000 0.994 174 D CA 0.881 54.963 54.000 0.137 0.000 0.890 174 D CB -0.148 40.806 40.800 0.257 0.000 0.906 174 D HN -0.085 nan 8.370 nan 0.000 0.530 175 T N 1.867 116.290 114.554 -0.219 0.000 2.738 175 T HA 0.187 4.688 4.350 0.253 0.000 0.298 175 T C -1.710 172.767 174.700 -0.371 0.000 0.962 175 T CA -1.521 60.419 62.100 -0.267 0.000 0.972 175 T CB 2.263 70.927 68.868 -0.339 0.000 0.928 175 T HN -0.150 nan 8.240 nan 0.000 0.474 176 P HA -0.115 nan 4.420 nan 0.000 0.216 176 P C 1.381 178.453 177.300 -0.381 0.000 1.153 176 P CA 1.123 64.058 63.100 -0.274 0.000 0.858 176 P CB 0.235 31.851 31.700 -0.140 0.000 0.789 177 K N -0.764 119.419 120.400 -0.362 0.000 2.147 177 K HA -0.114 4.358 4.320 0.253 0.000 0.205 177 K C 1.986 178.174 176.600 -0.686 0.000 1.049 177 K CA 0.877 56.926 56.287 -0.396 0.000 0.936 177 K CB -0.743 31.600 32.500 -0.261 0.000 0.722 177 K HN 0.131 nan 8.250 nan 0.000 0.446 178 L N 1.359 121.989 121.223 -0.988 0.000 2.072 178 L HA -0.132 4.359 4.340 0.253 0.000 0.205 178 L C 1.975 178.141 176.870 -1.174 0.000 1.079 178 L CA 1.597 55.581 54.840 -1.427 0.000 0.752 178 L CB -0.397 40.763 42.059 -1.499 0.000 0.906 178 L HN 0.176 nan 8.230 nan 0.000 0.436 179 R N -0.188 119.660 120.500 -1.086 0.000 2.081 179 R HA -0.152 4.340 4.340 0.253 0.000 0.235 179 R C 1.995 177.454 176.300 -1.401 0.000 1.131 179 R CA 1.252 56.545 56.100 -1.345 0.000 0.960 179 R CB -0.169 29.509 30.300 -1.038 0.000 0.856 179 R HN 0.430 nan 8.270 nan 0.000 0.436 180 E N 0.800 120.495 120.200 -0.842 0.000 2.150 180 E HA -0.152 4.349 4.350 0.253 0.000 0.193 180 E C 1.860 178.211 176.600 -0.416 0.000 0.985 180 E CA 0.925 57.017 56.400 -0.514 0.000 0.814 180 E CB -0.001 29.551 29.700 -0.247 0.000 0.752 180 E HN 0.406 nan 8.360 nan 0.000 0.466 181 E N 0.537 120.440 120.200 -0.495 0.000 2.106 181 E HA -0.107 4.394 4.350 0.253 0.000 0.192 181 E C 2.343 178.795 176.600 -0.247 0.000 0.984 181 E CA 0.525 56.737 56.400 -0.313 0.000 0.806 181 E CB -0.088 29.335 29.700 -0.461 0.000 0.750 181 E HN 0.267 nan 8.360 nan 0.000 0.458 182 L N 0.178 121.100 121.223 -0.501 0.000 2.083 182 L HA -0.200 4.292 4.340 0.253 0.000 0.209 182 L C 2.499 179.306 176.870 -0.105 0.000 1.083 182 L CA 1.075 55.677 54.840 -0.397 0.000 0.752 182 L CB -0.612 41.025 42.059 -0.703 0.000 0.899 182 L HN 0.148 nan 8.230 nan 0.000 0.433 183 Y N 0.136 120.357 120.300 -0.132 0.000 2.242 183 Y HA -0.106 4.594 4.550 0.251 0.000 0.291 183 Y C 2.698 178.605 175.900 0.013 0.000 1.137 183 Y CA 0.432 58.515 58.100 -0.029 0.000 1.181 183 Y CB -1.253 37.192 38.460 -0.026 0.000 0.989 183 Y HN 0.096 nan 8.280 nan 0.000 0.527 184 A N -0.083 122.822 122.820 0.141 0.000 1.930 184 A HA -0.173 4.299 4.320 0.253 0.000 0.217 184 A C 2.384 180.060 177.584 0.153 0.000 1.175 184 A CA 1.648 53.761 52.037 0.127 0.000 0.627 184 A CB -0.664 18.385 19.000 0.081 0.000 0.815 184 A HN 0.376 nan 8.150 nan 0.000 0.443 185 M N -0.094 119.587 119.600 0.134 0.000 2.132 185 M HA -0.043 4.589 4.480 0.253 0.000 0.263 185 M C 1.870 178.358 176.300 0.315 0.000 1.065 185 M CA 1.615 57.024 55.300 0.182 0.000 1.122 185 M CB -0.829 31.821 32.600 0.084 0.000 1.365 185 M HN 0.425 nan 8.290 nan 0.000 0.411 186 L N -0.240 121.139 121.223 0.261 0.000 2.046 186 L HA -0.217 4.275 4.340 0.253 0.000 0.208 186 L C 2.581 179.566 176.870 0.191 0.000 1.077 186 L CA 1.223 56.240 54.840 0.296 0.000 0.747 186 L CB -0.685 41.530 42.059 0.260 0.000 0.896 186 L HN 0.314 nan 8.230 nan 0.000 0.432 187 R N -0.661 119.916 120.500 0.128 0.000 2.096 187 R HA -0.199 4.293 4.340 0.253 0.000 0.235 187 R C 2.268 178.620 176.300 0.087 0.000 1.127 187 R CA 1.564 57.706 56.100 0.071 0.000 0.968 187 R CB -0.577 29.829 30.300 0.177 0.000 0.861 187 R HN 0.209 nan 8.270 nan 0.000 0.440 188 F N 0.212 120.143 119.950 -0.032 0.000 2.120 188 F HA -0.255 4.422 4.527 0.250 0.000 0.300 188 F C 1.465 177.084 175.800 -0.302 0.000 1.095 188 F CA 1.521 59.405 58.000 -0.193 0.000 1.249 188 F CB -0.202 38.617 39.000 -0.302 0.000 0.995 188 F HN -0.009 nan 8.300 nan 0.000 0.480 189 W N 0.192 121.574 121.300 0.135 0.000 2.453 189 W HA 0.030 4.851 4.660 0.268 0.000 0.289 189 W C 2.247 178.758 176.519 -0.014 0.000 1.215 189 W CA 0.727 58.103 57.345 0.052 0.000 1.297 189 W CB -0.630 28.972 29.460 0.237 0.000 1.113 189 W HN -0.052 nan 8.180 nan 0.000 0.551 190 L N 0.082 121.352 121.223 0.078 0.000 2.131 190 L HA -0.202 4.290 4.340 0.253 0.000 0.210 190 L C 1.696 178.528 176.870 -0.063 0.000 1.092 190 L CA 1.094 55.839 54.840 -0.160 0.000 0.759 190 L CB -0.670 40.867 42.059 -0.871 0.000 0.903 190 L HN -0.091 nan 8.230 nan 0.000 0.435 191 D N 0.190 120.577 120.400 -0.022 0.000 2.310 191 D HA -0.124 4.668 4.640 0.253 0.000 0.212 191 D C 1.838 178.134 176.300 -0.007 0.000 0.965 191 D CA 0.978 55.019 54.000 0.068 0.000 0.879 191 D CB 0.037 40.846 40.800 0.014 0.000 0.921 191 D HN 0.297 nan 8.370 nan 0.000 0.510 192 K N -0.710 119.658 120.400 -0.053 0.000 2.444 192 K HA 0.190 4.662 4.320 0.253 0.000 0.193 192 K C 1.147 177.794 176.600 0.078 0.000 1.024 192 K CA 0.470 56.746 56.287 -0.019 0.000 1.077 192 K CB 0.782 33.267 32.500 -0.024 0.000 0.833 192 K HN 0.118 nan 8.250 nan 0.000 0.517 193 G N 0.888 109.752 108.800 0.107 0.000 2.179 193 G HA2 -0.223 3.889 3.960 0.253 0.000 0.220 193 G HA3 -0.223 3.889 3.960 0.253 0.000 0.220 193 G C 0.198 175.187 174.900 0.147 0.000 0.990 193 G CA -0.247 44.923 45.100 0.117 0.000 0.646 193 G HN 0.083 nan 8.290 nan 0.000 0.517 194 V N 1.571 121.609 119.914 0.207 0.000 2.681 194 V HA 0.149 4.420 4.120 0.253 0.000 0.306 194 V C 1.701 177.940 176.094 0.240 0.000 1.077 194 V CA 1.615 64.064 62.300 0.248 0.000 1.224 194 V CB 1.339 33.365 31.823 0.338 0.000 0.879 194 V HN 0.391 nan 8.190 nan 0.000 0.494 195 S N 2.619 118.467 115.700 0.247 0.000 2.501 195 S HA 0.291 4.913 4.470 0.253 0.000 0.220 195 S C 0.626 175.499 174.600 0.455 0.000 0.997 195 S CA 0.626 59.016 58.200 0.318 0.000 0.919 195 S CB 0.456 63.782 63.200 0.210 0.000 0.778 195 S HN 1.081 nan 8.310 nan 0.000 0.523 196 G N 0.450 109.491 108.800 0.402 0.000 2.677 196 G HA2 0.684 4.796 3.960 0.253 0.000 0.291 196 G HA3 0.684 4.796 3.960 0.253 0.000 0.291 196 G C -1.598 173.461 174.900 0.264 0.000 1.435 196 G CA -0.702 44.617 45.100 0.364 0.000 0.826 196 G HN 0.129 nan 8.290 nan 0.000 0.491 197 M N 1.131 120.817 119.600 0.144 0.000 2.324 197 M HA 0.448 5.080 4.480 0.253 0.000 0.288 197 M C -0.615 175.602 176.300 -0.139 0.000 1.097 197 M CA -0.845 54.444 55.300 -0.019 0.000 0.928 197 M CB 2.965 35.517 32.600 -0.080 0.000 1.648 197 M HN 0.440 nan 8.290 nan 0.000 0.460 198 R N 3.076 123.422 120.500 -0.258 0.000 2.295 198 R HA 0.454 4.946 4.340 0.253 0.000 0.324 198 R C -1.965 174.167 176.300 -0.281 0.000 0.968 198 R CA -0.221 55.717 56.100 -0.270 0.000 0.837 198 R CB 0.631 30.487 30.300 -0.740 0.000 1.133 198 R HN 0.566 nan 8.270 nan 0.000 0.450 199 F N 2.981 122.934 119.950 0.004 0.000 2.390 199 F HA 0.128 4.805 4.527 0.250 0.000 0.361 199 F C 0.792 176.647 175.800 0.090 0.000 1.124 199 F CA -0.500 57.564 58.000 0.106 0.000 1.149 199 F CB 0.761 39.850 39.000 0.147 0.000 1.160 199 F HN 0.484 nan 8.300 nan 0.000 0.501 200 D N 2.231 122.773 120.400 0.237 0.000 2.487 200 D HA -0.050 4.742 4.640 0.253 0.000 0.243 200 D C 0.724 177.137 176.300 0.189 0.000 1.154 200 D CA 0.805 54.928 54.000 0.205 0.000 0.876 200 D CB 0.598 41.564 40.800 0.277 0.000 1.161 200 D HN 0.641 nan 8.370 nan 0.000 0.478 201 T N 2.826 117.433 114.554 0.087 0.000 3.151 201 T HA -0.216 4.286 4.350 0.253 0.000 0.438 201 T C 0.992 175.689 174.700 -0.006 0.000 0.772 201 T CA 0.665 62.825 62.100 0.100 0.000 2.200 201 T CB -1.072 67.922 68.868 0.210 0.000 1.653 201 T HN 0.354 nan 8.240 nan 0.000 0.581 202 V N 2.748 122.584 119.914 -0.129 0.000 2.809 202 V HA 0.207 4.479 4.120 0.253 0.000 0.256 202 V C 2.386 178.136 176.094 -0.573 0.000 1.080 202 V CA 2.278 64.252 62.300 -0.543 0.000 1.102 202 V CB -0.604 31.114 31.823 -0.176 0.000 0.705 202 V HN 0.960 nan 8.190 nan 0.000 0.475 203 A N -0.313 122.401 122.820 -0.177 0.000 2.208 203 A HA -0.003 4.469 4.320 0.253 0.000 0.209 203 A C 2.009 179.611 177.584 0.030 0.000 1.161 203 A CA 1.271 53.318 52.037 0.017 0.000 0.782 203 A CB -0.520 18.513 19.000 0.055 0.000 0.816 203 A HN 0.669 nan 8.150 nan 0.000 0.477 204 T N -4.561 110.020 114.554 0.046 0.000 3.105 204 T HA 0.134 4.636 4.350 0.253 0.000 0.253 204 T C 1.209 176.106 174.700 0.328 0.000 1.047 204 T CA -0.097 62.163 62.100 0.267 0.000 0.944 204 T CB -0.549 68.611 68.868 0.487 0.000 1.016 204 T HN 0.289 nan 8.240 nan 0.000 0.544 205 Y N 2.375 122.701 120.300 0.044 0.000 2.224 205 Y HA 0.177 4.879 4.550 0.253 0.000 0.289 205 Y C 1.810 177.731 175.900 0.035 0.000 1.146 205 Y CA -0.377 57.612 58.100 -0.186 0.000 1.182 205 Y CB -0.924 36.989 38.460 -0.911 0.000 0.983 205 Y HN 0.318 nan 8.280 nan 0.000 0.524 206 S N 0.918 116.756 115.700 0.230 0.000 2.489 206 S HA 0.362 4.984 4.470 0.253 0.000 0.277 206 S C -0.245 174.490 174.600 0.225 0.000 1.230 206 S CA -0.717 57.635 58.200 0.253 0.000 1.053 206 S CB 0.216 63.434 63.200 0.031 0.000 0.955 206 S HN -0.005 nan 8.310 nan 0.000 0.488 207 K N 2.679 123.220 120.400 0.235 0.000 2.098 207 K HA 0.425 4.896 4.320 0.253 0.000 0.261 207 K C -0.062 176.519 176.600 -0.032 0.000 0.987 207 K CA -0.302 56.033 56.287 0.082 0.000 0.916 207 K CB 0.948 33.342 32.500 -0.177 0.000 1.039 207 K HN 0.513 nan 8.250 nan 0.000 0.455 208 T N 4.533 119.057 114.554 -0.050 0.000 2.814 208 T HA 0.226 4.728 4.350 0.253 0.000 0.297 208 T C -2.330 172.186 174.700 -0.308 0.000 0.956 208 T CA -1.216 60.839 62.100 -0.075 0.000 1.123 208 T CB 0.540 69.460 68.868 0.086 0.000 0.902 208 T HN 0.273 nan 8.240 nan 0.000 0.528 209 P HA 0.210 nan 4.420 nan 0.000 0.265 209 P C 1.086 178.283 177.300 -0.171 0.000 1.193 209 P CA 0.686 63.673 63.100 -0.188 0.000 0.765 209 P CB 0.327 31.991 31.700 -0.061 0.000 0.823 210 G N 2.757 111.455 108.800 -0.170 0.000 2.234 210 G HA2 -0.338 3.774 3.960 0.253 0.000 0.260 210 G HA3 -0.338 3.774 3.960 0.253 0.000 0.260 210 G C 0.417 175.356 174.900 0.065 0.000 0.987 210 G CA -0.175 44.909 45.100 -0.027 0.000 0.625 210 G HN 0.429 nan 8.290 nan 0.000 0.532 211 F N 0.434 120.404 119.950 0.034 0.000 2.907 211 F HA -0.134 4.544 4.527 0.251 0.000 0.244 211 F C -0.618 175.125 175.800 -0.095 0.000 1.007 211 F CA 0.604 58.586 58.000 -0.029 0.000 0.872 211 F CB -1.689 37.278 39.000 -0.054 0.000 0.767 211 F HN 0.390 nan 8.300 nan 0.000 0.837 212 P HA 0.078 nan 4.420 nan 0.000 0.274 212 P C 0.252 177.603 177.300 0.085 0.000 1.237 212 P CA -0.251 62.891 63.100 0.070 0.000 0.793 212 P CB 0.875 32.618 31.700 0.071 0.000 0.977 213 D N 0.794 121.221 120.400 0.045 0.000 2.449 213 D HA 0.083 4.875 4.640 0.253 0.000 0.236 213 D C 0.574 176.964 176.300 0.149 0.000 1.149 213 D CA 0.358 54.403 54.000 0.076 0.000 0.878 213 D CB 0.410 41.234 40.800 0.039 0.000 1.198 213 D HN 0.245 nan 8.370 nan 0.000 0.446 214 L N 1.246 122.594 121.223 0.207 0.000 2.436 214 L HA 0.161 4.652 4.340 0.253 0.000 0.265 214 L C 1.441 178.366 176.870 0.092 0.000 1.168 214 L CA -0.529 54.414 54.840 0.172 0.000 0.815 214 L CB 0.602 42.760 42.059 0.165 0.000 1.109 214 L HN 0.436 nan 8.230 nan 0.000 0.462 215 T N -1.316 113.277 114.554 0.065 0.000 2.828 215 T HA 0.172 4.673 4.350 0.253 0.000 0.290 215 T C -1.891 172.827 174.700 0.030 0.000 1.019 215 T CA -1.504 60.620 62.100 0.040 0.000 1.031 215 T CB 1.009 69.894 68.868 0.028 0.000 1.001 215 T HN 0.362 nan 8.240 nan 0.000 0.531 216 P HA -0.011 nan 4.420 nan 0.000 0.216 216 P C 1.861 179.167 177.300 0.011 0.000 1.150 216 P CA 1.925 65.034 63.100 0.016 0.000 0.837 216 P CB -0.271 31.435 31.700 0.011 0.000 0.786 217 E N 0.312 120.515 120.200 0.005 0.000 2.072 217 E HA -0.263 4.238 4.350 0.253 0.000 0.191 217 E C 1.981 178.573 176.600 -0.012 0.000 0.985 217 E CA 1.479 57.875 56.400 -0.005 0.000 0.801 217 E CB -1.667 28.027 29.700 -0.009 0.000 0.750 217 E HN 0.433 nan 8.360 nan 0.000 0.452 218 Q N -0.851 118.945 119.800 -0.007 0.000 2.124 218 Q HA -0.062 4.429 4.340 0.253 0.000 0.202 218 Q C 2.437 178.427 176.000 -0.017 0.000 0.977 218 Q CA 1.567 57.355 55.803 -0.025 0.000 0.850 218 Q CB -0.136 28.598 28.738 -0.006 0.000 0.901 218 Q HN 0.407 nan 8.270 nan 0.000 0.429 219 M N 0.455 120.064 119.600 0.014 0.000 2.267 219 M HA -0.165 4.466 4.480 0.253 0.000 0.263 219 M C 2.419 178.770 176.300 0.085 0.000 1.063 219 M CA 1.806 57.130 55.300 0.041 0.000 1.090 219 M CB -0.875 31.741 32.600 0.027 0.000 1.392 219 M HN 0.242 nan 8.290 nan 0.000 0.422 220 K N 0.515 120.936 120.400 0.035 0.000 2.148 220 K HA -0.074 4.397 4.320 0.253 0.000 0.204 220 K C 1.075 177.662 176.600 -0.022 0.000 1.050 220 K CA 1.560 57.863 56.287 0.026 0.000 0.942 220 K CB -0.785 31.712 32.500 -0.004 0.000 0.724 220 K HN 0.640 nan 8.250 nan 0.000 0.446 221 N N -0.253 118.399 118.700 -0.080 0.000 2.733 221 N HA 0.231 5.123 4.740 0.253 0.000 0.271 221 N C 0.589 175.912 175.510 -0.312 0.000 1.720 221 N CA -0.204 52.718 53.050 -0.213 0.000 0.803 221 N CB 0.142 38.528 38.487 -0.168 0.000 1.208 221 N HN 0.289 nan 8.380 nan 0.000 0.498 222 F N 0.353 120.071 119.950 -0.388 0.000 2.216 222 F HA 0.148 4.828 4.527 0.256 0.000 0.300 222 F C 2.108 177.348 175.800 -0.933 0.000 1.085 222 F CA 0.850 58.424 58.000 -0.710 0.000 1.326 222 F CB -0.525 37.977 39.000 -0.829 0.000 1.027 222 F HN 0.156 nan 8.300 nan 0.000 0.497 223 A N 0.625 122.780 122.820 -1.109 0.000 1.948 223 A HA -0.279 4.193 4.320 0.253 0.000 0.220 223 A C 2.374 179.765 177.584 -0.321 0.000 1.177 223 A CA 2.020 53.705 52.037 -0.586 0.000 0.636 223 A CB -1.057 17.808 19.000 -0.226 0.000 0.815 223 A HN 0.649 nan 8.150 nan 0.000 0.449 224 E N -0.383 119.624 120.200 -0.321 0.000 2.107 224 E HA -0.030 4.472 4.350 0.253 0.000 0.191 224 E C 2.100 178.611 176.600 -0.149 0.000 0.982 224 E CA 0.795 57.081 56.400 -0.191 0.000 0.809 224 E CB -0.232 29.370 29.700 -0.163 0.000 0.756 224 E HN 0.542 nan 8.360 nan 0.000 0.459 225 A N 0.384 123.065 122.820 -0.232 0.000 1.933 225 A HA -0.161 4.310 4.320 0.253 0.000 0.218 225 A C 1.590 179.162 177.584 -0.020 0.000 1.175 225 A CA 1.063 53.014 52.037 -0.142 0.000 0.628 225 A CB -0.687 18.198 19.000 -0.191 0.000 0.814 225 A HN 0.382 nan 8.150 nan 0.000 0.444 226 Y N 0.950 121.128 120.300 -0.203 0.000 2.616 226 Y HA -0.024 4.676 4.550 0.249 0.000 0.296 226 Y C 2.482 178.367 175.900 -0.025 0.000 1.154 226 Y CA 0.905 58.870 58.100 -0.225 0.000 1.325 226 Y CB -1.277 36.810 38.460 -0.622 0.000 1.007 226 Y HN 0.480 nan 8.280 nan 0.000 0.542 227 T N -3.463 111.165 114.554 0.124 0.000 3.122 227 T HA 0.053 4.555 4.350 0.253 0.000 0.250 227 T C 0.877 175.637 174.700 0.100 0.000 1.067 227 T CA -0.001 62.171 62.100 0.119 0.000 0.966 227 T CB 0.029 68.950 68.868 0.088 0.000 1.002 227 T HN 0.047 nan 8.240 nan 0.000 0.542 228 Q N 1.494 121.348 119.800 0.091 0.000 2.201 228 Q HA 0.331 4.823 4.340 0.253 0.000 0.236 228 Q C 0.858 176.891 176.000 0.055 0.000 0.857 228 Q CA -0.291 55.551 55.803 0.066 0.000 1.025 228 Q CB 0.583 29.353 28.738 0.054 0.000 1.124 228 Q HN 0.643 nan 8.270 nan 0.000 0.473 229 G N 2.882 111.717 108.800 0.058 0.000 2.380 229 G HA2 0.111 4.223 3.960 0.253 0.000 0.242 229 G HA3 0.111 4.223 3.960 0.253 0.000 0.242 229 G C -1.318 173.562 174.900 -0.033 0.000 1.298 229 G CA -0.628 44.493 45.100 0.034 0.000 0.878 229 G HN 0.061 nan 8.290 nan 0.000 0.542 230 P HA -0.054 nan 4.420 nan 0.000 0.230 230 P C 0.649 177.864 177.300 -0.142 0.000 1.158 230 P CA 0.683 63.745 63.100 -0.064 0.000 0.769 230 P CB 0.473 32.151 31.700 -0.037 0.000 0.807 231 N N -0.706 117.846 118.700 -0.248 0.000 2.203 231 N HA 0.036 4.928 4.740 0.253 0.000 0.207 231 N C 1.531 176.624 175.510 -0.694 0.000 1.130 231 N CA -0.229 52.505 53.050 -0.526 0.000 0.861 231 N CB -0.155 37.849 38.487 -0.807 0.000 1.005 231 N HN 0.045 nan 8.380 nan 0.000 0.507 232 L N 1.836 122.800 121.223 -0.431 0.000 1.978 232 L HA -0.226 4.266 4.340 0.253 0.000 0.218 232 L C 1.966 178.544 176.870 -0.487 0.000 1.075 232 L CA 2.052 56.628 54.840 -0.440 0.000 0.767 232 L CB -0.772 40.982 42.059 -0.508 0.000 0.890 232 L HN 0.272 nan 8.230 nan 0.000 0.434 233 H N -0.773 118.153 119.070 -0.240 0.000 2.495 233 H HA -0.054 4.653 4.556 0.251 0.000 0.287 233 H C 2.313 177.574 175.328 -0.111 0.000 1.033 233 H CA 1.259 57.178 56.048 -0.216 0.000 1.307 233 H CB -0.125 29.482 29.762 -0.259 0.000 1.401 233 H HN 0.460 nan 8.280 nan 0.000 0.555 234 R N 0.416 120.883 120.500 -0.056 0.000 2.073 234 R HA -0.135 4.357 4.340 0.253 0.000 0.229 234 R C 1.445 177.859 176.300 0.189 0.000 1.120 234 R CA 1.045 57.156 56.100 0.018 0.000 0.967 234 R CB -0.175 30.086 30.300 -0.066 0.000 0.862 234 R HN 0.122 nan 8.270 nan 0.000 0.436 235 Y N 1.357 121.720 120.300 0.106 0.000 2.200 235 Y HA -0.103 4.598 4.550 0.251 0.000 0.290 235 Y C 2.259 178.287 175.900 0.213 0.000 1.137 235 Y CA 0.691 58.923 58.100 0.219 0.000 1.163 235 Y CB -0.690 37.879 38.460 0.182 0.000 0.988 235 Y HN 0.036 nan 8.280 nan 0.000 0.518 236 L N -0.545 120.810 121.223 0.221 0.000 2.093 236 L HA -0.232 4.260 4.340 0.253 0.000 0.208 236 L C 2.309 179.289 176.870 0.183 0.000 1.085 236 L CA 1.317 56.253 54.840 0.159 0.000 0.755 236 L CB -0.659 41.420 42.059 0.034 0.000 0.904 236 L HN 0.222 nan 8.230 nan 0.000 0.435 237 Q N -0.250 119.642 119.800 0.153 0.000 2.119 237 Q HA -0.235 4.257 4.340 0.253 0.000 0.201 237 Q C 2.133 178.225 176.000 0.153 0.000 0.972 237 Q CA 1.405 57.280 55.803 0.120 0.000 0.847 237 Q CB -0.023 28.751 28.738 0.060 0.000 0.903 237 Q HN 0.468 nan 8.270 nan 0.000 0.433 238 E N 0.779 121.100 120.200 0.202 0.000 2.072 238 E HA -0.218 4.284 4.350 0.253 0.000 0.191 238 E C 2.012 178.625 176.600 0.021 0.000 0.985 238 E CA 0.925 57.431 56.400 0.177 0.000 0.801 238 E CB -0.044 29.845 29.700 0.315 0.000 0.750 238 E HN 0.312 nan 8.360 nan 0.000 0.452 239 M N -0.254 119.393 119.600 0.079 0.000 2.149 239 M HA -0.228 4.404 4.480 0.253 0.000 0.261 239 M C 2.092 178.432 176.300 0.066 0.000 1.064 239 M CA 2.004 57.218 55.300 -0.144 0.000 1.102 239 M CB -0.228 32.564 32.600 0.320 0.000 1.369 239 M HN 0.245 nan 8.290 nan 0.000 0.408 240 H N -0.379 118.771 119.070 0.132 0.000 2.357 240 H HA -0.147 4.560 4.556 0.253 0.000 0.301 240 H C 2.161 177.525 175.328 0.061 0.000 1.082 240 H CA 1.862 58.033 56.048 0.206 0.000 1.342 240 H CB 0.136 29.977 29.762 0.132 0.000 1.389 240 H HN 0.407 nan 8.280 nan 0.000 0.511 241 E N 0.659 120.983 120.200 0.208 0.000 2.106 241 E HA -0.145 4.357 4.350 0.253 0.000 0.192 241 E C 1.574 178.197 176.600 0.039 0.000 0.984 241 E CA 0.909 57.365 56.400 0.094 0.000 0.806 241 E CB 0.180 29.921 29.700 0.068 0.000 0.750 241 E HN 0.436 nan 8.360 nan 0.000 0.458 242 K N -0.036 120.346 120.400 -0.030 0.000 2.305 242 K HA 0.031 4.502 4.320 0.253 0.000 0.199 242 K C 1.963 178.610 176.600 0.078 0.000 1.047 242 K CA 0.455 56.740 56.287 -0.004 0.000 0.976 242 K CB 0.570 32.927 32.500 -0.239 0.000 0.765 242 K HN 0.082 nan 8.250 nan 0.000 0.474 243 V N -0.776 119.094 119.914 -0.074 0.000 3.444 243 V HA 0.014 4.286 4.120 0.253 0.000 0.210 243 V C 1.614 177.604 176.094 -0.173 0.000 1.217 243 V CA 0.188 62.413 62.300 -0.125 0.000 1.302 243 V CB -0.564 30.943 31.823 -0.526 0.000 1.341 243 V HN -0.096 nan 8.190 nan 0.000 0.522 244 F N 1.237 121.227 119.950 0.066 0.000 2.250 244 F HA -0.139 4.543 4.527 0.259 0.000 0.301 244 F C 2.226 177.988 175.800 -0.063 0.000 1.077 244 F CA 1.567 59.552 58.000 -0.024 0.000 1.348 244 F CB -0.498 38.311 39.000 -0.319 0.000 1.040 244 F HN 0.216 nan 8.300 nan 0.000 0.509 245 D N -0.645 119.725 120.400 -0.051 0.000 2.218 245 D HA -0.160 4.632 4.640 0.253 0.000 0.204 245 D C 1.695 177.830 176.300 -0.276 0.000 0.976 245 D CA 1.126 55.056 54.000 -0.117 0.000 0.853 245 D CB -0.147 40.501 40.800 -0.253 0.000 0.939 245 D HN 0.390 nan 8.370 nan 0.000 0.481 246 H N -1.846 117.240 119.070 0.026 0.000 2.539 246 H HA 0.109 4.816 4.556 0.253 0.000 0.269 246 H C 0.039 175.130 175.328 -0.395 0.000 0.980 246 H CA 0.212 56.148 56.048 -0.187 0.000 1.152 246 H CB 0.304 29.881 29.762 -0.308 0.000 1.407 246 H HN 0.201 nan 8.280 nan 0.000 0.564 247 Y N 0.259 120.638 120.300 0.131 0.000 2.790 247 Y HA 0.186 4.890 4.550 0.256 0.000 0.323 247 Y C 0.204 176.218 175.900 0.191 0.000 1.230 247 Y CA -1.261 56.933 58.100 0.157 0.000 1.121 247 Y CB 1.065 39.619 38.460 0.158 0.000 1.328 247 Y HN -0.058 nan 8.280 nan 0.000 0.514 248 D N -0.664 119.983 120.400 0.412 0.000 2.788 248 D HA 0.417 5.208 4.640 0.253 0.000 0.289 248 D C -0.430 176.125 176.300 0.426 0.000 1.340 248 D CA -0.361 53.861 54.000 0.369 0.000 0.831 248 D CB -0.214 40.778 40.800 0.320 0.000 1.103 248 D HN 0.579 nan 8.370 nan 0.000 0.476 249 A N -0.052 123.026 122.820 0.431 0.000 2.371 249 A HA 0.523 4.995 4.320 0.253 0.000 0.257 249 A C 0.042 177.775 177.584 0.249 0.000 1.089 249 A CA -0.687 51.591 52.037 0.402 0.000 0.794 249 A CB 1.109 20.366 19.000 0.427 0.000 1.029 249 A HN 0.276 nan 8.150 nan 0.000 0.488 250 V N 2.147 122.150 119.914 0.147 0.000 2.567 250 V HA 0.614 4.886 4.120 0.253 0.000 0.289 250 V C 0.405 176.360 176.094 -0.232 0.000 1.049 250 V CA 0.420 62.541 62.300 -0.298 0.000 0.969 250 V CB 1.538 32.980 31.823 -0.635 0.000 0.995 250 V HN 1.163 nan 8.190 nan 0.000 0.471 251 T N 4.124 118.447 114.554 -0.385 0.000 2.807 251 T HA 0.846 5.348 4.350 0.253 0.000 0.279 251 T C -0.498 174.072 174.700 -0.217 0.000 0.993 251 T CA -0.271 61.684 62.100 -0.242 0.000 0.970 251 T CB 1.608 70.229 68.868 -0.413 0.000 0.950 251 T HN 1.305 nan 8.240 nan 0.000 0.441 252 A N 2.113 124.902 122.820 -0.053 0.000 2.353 252 A HA 0.847 5.319 4.320 0.253 0.000 0.299 252 A C 0.190 177.846 177.584 0.120 0.000 1.089 252 A CA -0.787 51.178 52.037 -0.121 0.000 0.736 252 A CB 1.136 19.947 19.000 -0.315 0.000 1.195 252 A HN 1.289 nan 8.150 nan 0.000 0.447 253 G N 0.867 109.718 108.800 0.086 0.000 2.356 253 G HA2 0.490 4.602 3.960 0.253 0.000 0.322 253 G HA3 0.490 4.602 3.960 0.253 0.000 0.322 253 G C -0.241 174.783 174.900 0.207 0.000 1.125 253 G CA -0.353 44.846 45.100 0.165 0.000 0.885 253 G HN 0.769 nan 8.290 nan 0.000 0.467 254 Q N 2.999 122.914 119.800 0.192 0.000 2.472 254 Q HA 0.166 4.657 4.340 0.253 0.000 0.227 254 Q C -0.095 176.014 176.000 0.183 0.000 1.156 254 Q CA -0.319 55.622 55.803 0.230 0.000 0.924 254 Q CB 0.169 28.956 28.738 0.082 0.000 1.354 254 Q HN 0.533 nan 8.270 nan 0.000 0.525 255 I N 5.149 125.809 120.570 0.149 0.000 2.270 255 I HA 0.077 4.399 4.170 0.253 0.000 0.294 255 I C -0.173 176.016 176.117 0.121 0.000 1.164 255 I CA -0.182 61.068 61.300 -0.083 0.000 1.680 255 I CB -0.487 37.276 38.000 -0.395 0.000 1.494 255 I HN 0.459 nan 8.210 nan 0.000 0.767 256 F N 3.557 123.493 119.950 -0.023 0.000 2.420 256 F HA 0.555 5.227 4.527 0.241 0.000 0.352 256 F C 1.274 177.042 175.800 -0.052 0.000 1.108 256 F CA 0.491 58.417 58.000 -0.122 0.000 1.162 256 F CB 1.147 39.897 39.000 -0.417 0.000 1.118 256 F HN 0.529 nan 8.300 nan 0.000 0.510 257 G N 3.384 111.769 108.800 -0.691 0.000 2.217 257 G HA2 -0.151 3.961 3.960 0.253 0.000 0.246 257 G HA3 -0.151 3.961 3.960 0.253 0.000 0.246 257 G C 0.077 174.853 174.900 -0.206 0.000 0.990 257 G CA -0.131 44.730 45.100 -0.398 0.000 0.627 257 G HN 1.186 nan 8.290 nan 0.000 0.522 258 A N 0.934 123.665 122.820 -0.148 0.000 2.354 258 A HA 0.726 5.198 4.320 0.253 0.000 0.269 258 A C -1.712 175.828 177.584 -0.073 0.000 1.109 258 A CA -0.911 51.084 52.037 -0.070 0.000 0.800 258 A CB 0.341 19.315 19.000 -0.043 0.000 1.045 258 A HN 0.163 nan 8.150 nan 0.000 0.489 259 P HA 0.077 nan 4.420 nan 0.000 0.268 259 P C 0.910 178.198 177.300 -0.020 0.000 1.205 259 P CA -0.406 62.674 63.100 -0.034 0.000 0.771 259 P CB 0.523 32.215 31.700 -0.013 0.000 0.858 260 L N 3.953 125.154 121.223 -0.037 0.000 2.127 260 L HA -0.208 4.284 4.340 0.253 0.000 0.211 260 L C 1.837 178.703 176.870 -0.007 0.000 1.089 260 L CA 1.882 56.701 54.840 -0.035 0.000 0.757 260 L CB -1.050 40.979 42.059 -0.051 0.000 0.899 260 L HN 0.437 nan 8.230 nan 0.000 0.434 261 N N -0.841 117.860 118.700 0.002 0.000 2.443 261 N HA -0.243 4.649 4.740 0.253 0.000 0.184 261 N C 1.518 177.052 175.510 0.041 0.000 1.037 261 N CA 1.347 54.405 53.050 0.014 0.000 0.896 261 N CB -0.370 38.120 38.487 0.006 0.000 0.959 261 N HN 0.618 nan 8.380 nan 0.000 0.442 262 Q N -0.089 119.758 119.800 0.077 0.000 2.408 262 Q HA 0.179 4.671 4.340 0.253 0.000 0.205 262 Q C 1.889 178.050 176.000 0.269 0.000 0.919 262 Q CA -0.070 55.826 55.803 0.154 0.000 0.932 262 Q CB 0.478 29.349 28.738 0.222 0.000 1.058 262 Q HN 0.146 nan 8.270 nan 0.000 0.517 263 V N 1.657 121.676 119.914 0.175 0.000 2.392 263 V HA -0.208 4.064 4.120 0.253 0.000 0.249 263 V C -0.932 175.304 176.094 0.236 0.000 1.059 263 V CA 1.917 64.329 62.300 0.187 0.000 1.051 263 V CB -1.298 30.530 31.823 0.010 0.000 0.658 263 V HN 0.276 nan 8.190 nan 0.000 0.455 264 P HA -0.158 nan 4.420 nan 0.000 0.218 264 P C 1.770 179.099 177.300 0.050 0.000 1.146 264 P CA 1.337 64.489 63.100 0.086 0.000 0.813 264 P CB -0.107 31.621 31.700 0.046 0.000 0.778 265 L N -3.061 118.153 121.223 -0.014 0.000 2.191 265 L HA -0.141 4.350 4.340 0.253 0.000 0.212 265 L C 1.981 178.662 176.870 -0.315 0.000 1.103 265 L CA 1.309 55.948 54.840 -0.335 0.000 0.769 265 L CB -0.791 40.794 42.059 -0.790 0.000 0.908 265 L HN -0.036 nan 8.230 nan 0.000 0.438 266 F N -0.201 119.727 119.950 -0.036 0.000 2.335 266 F HA 0.005 4.692 4.527 0.267 0.000 0.296 266 F C 2.077 177.887 175.800 0.016 0.000 1.091 266 F CA 0.794 58.823 58.000 0.048 0.000 1.399 266 F CB -0.143 38.896 39.000 0.065 0.000 1.067 266 F HN 0.004 nan 8.300 nan 0.000 0.520 267 I N -4.116 116.581 120.570 0.211 0.000 4.181 267 I HA 0.195 4.516 4.170 0.253 0.000 0.331 267 I C 0.329 176.537 176.117 0.150 0.000 1.312 267 I CA -0.225 61.168 61.300 0.156 0.000 1.146 267 I CB -0.153 37.931 38.000 0.140 0.000 1.074 267 I HN -0.220 nan 8.210 nan 0.000 0.402 268 D N 3.130 123.599 120.400 0.115 0.000 2.451 268 D HA -0.069 4.723 4.640 0.253 0.000 0.254 268 D C 1.545 177.909 176.300 0.106 0.000 1.204 268 D CA 0.882 54.956 54.000 0.122 0.000 0.896 268 D CB 1.328 42.157 40.800 0.048 0.000 1.136 268 D HN 0.440 nan 8.370 nan 0.000 0.499 269 S N 4.494 120.302 115.700 0.180 0.000 2.419 269 S HA -0.227 4.394 4.470 0.253 0.000 0.235 269 S C 1.691 176.318 174.600 0.045 0.000 1.019 269 S CA 0.755 59.049 58.200 0.156 0.000 0.982 269 S CB -0.075 63.266 63.200 0.234 0.000 0.789 269 S HN 0.577 nan 8.310 nan 0.000 0.490 270 R N 0.964 121.440 120.500 -0.040 0.000 2.148 270 R HA 0.142 4.634 4.340 0.253 0.000 0.227 270 R C 2.511 178.740 176.300 -0.117 0.000 1.103 270 R CA 1.161 57.181 56.100 -0.135 0.000 0.983 270 R CB -0.233 29.892 30.300 -0.291 0.000 0.874 270 R HN 0.459 nan 8.270 nan 0.000 0.451 271 R N 0.837 121.278 120.500 -0.097 0.000 2.276 271 R HA 0.040 4.532 4.340 0.253 0.000 0.203 271 R C 0.063 176.281 176.300 -0.138 0.000 1.017 271 R CA 0.212 56.246 56.100 -0.111 0.000 1.010 271 R CB 0.044 30.278 30.300 -0.110 0.000 0.900 271 R HN 0.060 nan 8.270 nan 0.000 0.469 272 K N 0.675 120.975 120.400 -0.166 0.000 3.419 272 K HA -0.261 4.211 4.320 0.253 0.000 0.272 272 K C -0.246 176.177 176.600 -0.295 0.000 0.973 272 K CA 0.704 56.737 56.287 -0.422 0.000 0.749 272 K CB -0.877 31.267 32.500 -0.593 0.000 1.403 272 K HN 0.435 nan 8.250 nan 0.000 0.456 273 E N -0.286 119.929 120.200 0.024 0.000 2.831 273 E HA 0.323 4.824 4.350 0.253 0.000 0.254 273 E C 0.305 177.028 176.600 0.205 0.000 1.015 273 E CA -0.418 56.067 56.400 0.141 0.000 1.016 273 E CB 0.418 30.152 29.700 0.056 0.000 2.665 273 E HN 0.148 nan 8.360 nan 0.000 0.583 274 L N 1.321 122.601 121.223 0.095 0.000 2.313 274 L HA 0.305 4.797 4.340 0.253 0.000 0.268 274 L C 0.407 177.273 176.870 -0.007 0.000 1.010 274 L CA -0.722 54.110 54.840 -0.012 0.000 0.814 274 L CB 1.197 43.240 42.059 -0.027 0.000 1.304 274 L HN 0.200 nan 8.230 nan 0.000 0.441 275 D N 0.832 121.137 120.400 -0.158 0.000 2.162 275 D HA 0.059 4.850 4.640 0.253 0.000 0.205 275 D C 0.315 176.534 176.300 -0.135 0.000 0.964 275 D CA 1.327 55.175 54.000 -0.253 0.000 0.847 275 D CB 0.464 40.739 40.800 -0.876 0.000 0.988 275 D HN 0.479 nan 8.370 nan 0.000 0.480 276 M N -1.459 118.033 119.600 -0.180 0.000 2.622 276 M HA 0.689 5.321 4.480 0.253 0.000 0.276 276 M C -1.915 174.275 176.300 -0.182 0.000 1.265 276 M CA -1.128 54.125 55.300 -0.079 0.000 0.850 276 M CB 2.911 35.507 32.600 -0.007 0.000 1.720 276 M HN -0.235 nan 8.290 nan 0.000 0.465 277 A N 1.306 124.002 122.820 -0.205 0.000 2.355 277 A HA 0.854 5.326 4.320 0.253 0.000 0.317 277 A C -1.824 175.573 177.584 -0.313 0.000 1.094 277 A CA -0.498 51.407 52.037 -0.221 0.000 0.764 277 A CB 0.885 19.806 19.000 -0.132 0.000 1.230 277 A HN 0.691 nan 8.150 nan 0.000 0.448 278 F N 2.074 121.899 119.950 -0.207 0.000 2.371 278 F HA 0.439 5.271 4.527 0.507 0.000 0.363 278 F C 1.254 176.891 175.800 -0.270 0.000 1.122 278 F CA 0.163 58.018 58.000 -0.241 0.000 1.129 278 F CB 1.786 40.585 39.000 -0.334 0.000 1.173 278 F HN 0.634 nan 8.300 nan 0.000 0.489 279 T N -1.119 113.316 114.554 -0.198 0.000 2.948 279 T HA 0.508 5.010 4.350 0.253 0.000 0.285 279 T C -0.033 174.209 174.700 -0.763 0.000 1.019 279 T CA -0.447 61.470 62.100 -0.305 0.000 1.013 279 T CB 1.283 70.030 68.868 -0.202 0.000 1.117 279 T HN 0.306 nan 8.240 nan 0.000 0.533 280 F N -0.662 119.289 119.950 0.001 0.000 2.729 280 F HA 0.308 4.907 4.527 0.120 0.000 0.315 280 F C 1.216 176.987 175.800 -0.049 0.000 1.102 280 F CA -0.761 57.255 58.000 0.026 0.000 1.204 280 F CB -0.054 38.979 39.000 0.055 0.000 1.052 280 F HN 0.502 nan 8.300 nan 0.000 0.551 281 D N 0.638 121.003 120.400 -0.058 0.000 2.104 281 D HA -0.196 4.596 4.640 0.253 0.000 0.194 281 D C 2.215 178.496 176.300 -0.031 0.000 0.994 281 D CA 1.278 55.250 54.000 -0.047 0.000 0.830 281 D CB -0.028 40.715 40.800 -0.095 0.000 0.959 281 D HN 0.151 nan 8.370 nan 0.000 0.452 282 L N 0.251 121.365 121.223 -0.181 0.000 2.023 282 L HA 0.042 4.534 4.340 0.253 0.000 0.205 282 L C 1.928 178.783 176.870 -0.025 0.000 1.073 282 L CA 1.323 56.001 54.840 -0.270 0.000 0.745 282 L CB -0.451 41.260 42.059 -0.581 0.000 0.900 282 L HN 0.077 nan 8.230 nan 0.000 0.435 283 I N -0.884 119.693 120.570 0.012 0.000 2.614 283 I HA -0.167 4.155 4.170 0.253 0.000 0.258 283 I C 1.290 177.705 176.117 0.496 0.000 1.189 283 I CA 0.757 62.272 61.300 0.358 0.000 1.462 283 I CB -0.120 38.048 38.000 0.279 0.000 1.092 283 I HN 0.237 nan 8.210 nan 0.000 0.442 284 R N -0.432 120.295 120.500 0.378 0.000 2.507 284 R HA 0.036 4.528 4.340 0.253 0.000 0.298 284 R C 1.316 177.796 176.300 0.300 0.000 0.999 284 R CA -0.079 56.214 56.100 0.322 0.000 1.082 284 R CB -0.542 29.908 30.300 0.249 0.000 1.246 284 R HN 0.505 nan 8.270 nan 0.000 0.553 285 Y N 1.402 121.788 120.300 0.143 0.000 2.315 285 Y HA -0.131 4.569 4.550 0.252 0.000 0.288 285 Y C 0.456 176.411 175.900 0.092 0.000 1.154 285 Y CA 1.039 59.193 58.100 0.090 0.000 1.229 285 Y CB -0.292 38.220 38.460 0.087 0.000 0.980 285 Y HN -0.044 nan 8.280 nan 0.000 0.540 286 D N -0.614 119.691 120.400 -0.160 0.000 2.538 286 D HA 0.184 4.976 4.640 0.253 0.000 0.231 286 D C -0.138 176.111 176.300 -0.084 0.000 1.229 286 D CA -0.282 53.539 54.000 -0.298 0.000 0.828 286 D CB -0.213 40.359 40.800 -0.378 0.000 1.035 286 D HN 0.178 nan 8.370 nan 0.000 0.495 287 R N 0.749 121.242 120.500 -0.012 0.000 2.460 287 R HA 0.715 5.207 4.340 0.253 0.000 0.303 287 R C -0.278 175.985 176.300 -0.063 0.000 0.968 287 R CA -0.522 55.563 56.100 -0.025 0.000 0.889 287 R CB 1.208 31.531 30.300 0.038 0.000 1.123 287 R HN 0.053 nan 8.270 nan 0.000 0.455 288 A N 3.743 126.496 122.820 -0.112 0.000 2.327 288 A HA 0.190 4.662 4.320 0.253 0.000 0.255 288 A C 1.007 178.521 177.584 -0.117 0.000 1.099 288 A CA -0.298 51.656 52.037 -0.139 0.000 0.801 288 A CB 0.090 18.968 19.000 -0.203 0.000 1.062 288 A HN 0.908 nan 8.150 nan 0.000 0.496 289 L N -0.321 120.835 121.223 -0.111 0.000 2.131 289 L HA -0.174 4.318 4.340 0.253 0.000 0.210 289 L C 1.804 178.639 176.870 -0.059 0.000 1.092 289 L CA 1.743 56.532 54.840 -0.085 0.000 0.759 289 L CB -0.556 41.458 42.059 -0.075 0.000 0.903 289 L HN 0.944 nan 8.230 nan 0.000 0.435 290 D N -0.373 119.968 120.400 -0.098 0.000 2.378 290 D HA -0.165 4.627 4.640 0.253 0.000 0.227 290 D C 0.959 177.256 176.300 -0.005 0.000 1.012 290 D CA 0.125 54.102 54.000 -0.038 0.000 0.905 290 D CB -0.132 40.506 40.800 -0.270 0.000 0.895 290 D HN 0.254 nan 8.370 nan 0.000 0.532 291 R N -1.814 118.660 120.500 -0.044 0.000 3.977 291 R HA -0.161 4.331 4.340 0.253 0.000 0.428 291 R C 0.585 176.873 176.300 -0.019 0.000 1.079 291 R CA 1.498 57.642 56.100 0.075 0.000 1.269 291 R CB -2.420 28.076 30.300 0.327 0.000 1.856 291 R HN 0.640 nan 8.270 nan 0.000 0.551 292 W N -1.044 119.948 121.300 -0.513 0.000 2.835 292 W HA 0.282 5.090 4.660 0.247 0.000 0.278 292 W C 0.353 176.562 176.519 -0.517 0.000 1.075 292 W CA -0.192 56.739 57.345 -0.690 0.000 1.439 292 W CB -0.174 28.459 29.460 -1.379 0.000 0.927 292 W HN -0.053 nan 8.180 nan 0.000 0.604 293 H N 2.188 120.808 119.070 -0.749 0.000 2.505 293 H HA 0.374 5.082 4.556 0.254 0.000 0.355 293 H C 0.617 175.751 175.328 -0.323 0.000 1.179 293 H CA 1.235 56.926 56.048 -0.595 0.000 1.343 293 H CB 1.694 31.003 29.762 -0.756 0.000 1.501 293 H HN -0.179 nan 8.280 nan 0.000 0.569 294 T N -0.297 114.209 114.554 -0.080 0.000 2.932 294 T HA 0.665 5.167 4.350 0.253 0.000 0.289 294 T C -0.239 174.400 174.700 -0.102 0.000 1.039 294 T CA -0.929 61.120 62.100 -0.084 0.000 1.024 294 T CB 1.211 70.046 68.868 -0.055 0.000 1.090 294 T HN 0.356 nan 8.240 nan 0.000 0.496 295 I N 1.673 122.173 120.570 -0.116 0.000 2.498 295 I HA 0.396 4.718 4.170 0.253 0.000 0.290 295 I C -2.568 173.469 176.117 -0.133 0.000 1.032 295 I CA -2.868 58.355 61.300 -0.129 0.000 1.073 295 I CB 2.630 40.545 38.000 -0.142 0.000 1.251 295 I HN 0.447 nan 8.210 nan 0.000 0.426 296 P HA 0.201 nan 4.420 nan 0.000 0.267 296 P C -0.968 176.258 177.300 -0.123 0.000 1.205 296 P CA -0.177 62.869 63.100 -0.089 0.000 0.765 296 P CB 0.485 32.150 31.700 -0.058 0.000 0.828 297 R N 1.103 121.520 120.500 -0.137 0.000 2.888 297 R HA 0.733 5.225 4.340 0.253 0.000 0.264 297 R C 0.093 176.391 176.300 -0.003 0.000 1.045 297 R CA -0.570 55.443 56.100 -0.146 0.000 0.962 297 R CB 1.448 31.465 30.300 -0.473 0.000 1.210 297 R HN 0.479 nan 8.270 nan 0.000 0.479 298 T N -2.725 111.860 114.554 0.053 0.000 2.888 298 T HA 0.258 4.760 4.350 0.253 0.000 0.288 298 T C 0.947 175.692 174.700 0.076 0.000 1.063 298 T CA -0.816 61.315 62.100 0.052 0.000 1.010 298 T CB 1.018 69.886 68.868 -0.000 0.000 1.214 298 T HN 0.327 nan 8.240 nan 0.000 0.533 299 L N 1.318 122.498 121.223 -0.073 0.000 2.127 299 L HA 0.110 4.602 4.340 0.253 0.000 0.211 299 L C 2.661 179.443 176.870 -0.146 0.000 1.089 299 L CA 2.505 57.181 54.840 -0.273 0.000 0.757 299 L CB -1.420 40.360 42.059 -0.465 0.000 0.899 299 L HN 0.910 nan 8.230 nan 0.000 0.434 300 A N -0.710 122.068 122.820 -0.071 0.000 1.908 300 A HA -0.225 4.247 4.320 0.253 0.000 0.218 300 A C 2.010 179.594 177.584 -0.000 0.000 1.181 300 A CA 1.943 53.953 52.037 -0.045 0.000 0.627 300 A CB -0.772 18.212 19.000 -0.026 0.000 0.818 300 A HN 0.586 nan 8.150 nan 0.000 0.445 301 D N -1.293 119.154 120.400 0.079 0.000 2.144 301 D HA -0.114 4.678 4.640 0.253 0.000 0.200 301 D C 1.674 178.095 176.300 0.201 0.000 0.978 301 D CA 1.182 55.275 54.000 0.154 0.000 0.833 301 D CB -0.368 40.558 40.800 0.209 0.000 0.961 301 D HN 0.504 nan 8.370 nan 0.000 0.470 302 F N 2.894 122.837 119.950 -0.011 0.000 2.051 302 F HA -0.215 4.463 4.527 0.251 0.000 0.296 302 F C 2.614 178.166 175.800 -0.413 0.000 1.122 302 F CA 1.826 59.618 58.000 -0.347 0.000 1.201 302 F CB -0.062 38.651 39.000 -0.478 0.000 0.978 302 F HN -0.168 nan 8.300 nan 0.000 0.472 303 R N 0.294 120.644 120.500 -0.250 0.000 2.096 303 R HA -0.183 4.308 4.340 0.253 0.000 0.235 303 R C 1.972 178.146 176.300 -0.210 0.000 1.127 303 R CA 1.832 57.690 56.100 -0.404 0.000 0.968 303 R CB -1.175 28.854 30.300 -0.451 0.000 0.861 303 R HN 0.425 nan 8.270 nan 0.000 0.440 304 Q N 0.587 120.310 119.800 -0.128 0.000 2.124 304 Q HA -0.080 4.412 4.340 0.253 0.000 0.202 304 Q C 1.964 177.903 176.000 -0.102 0.000 0.977 304 Q CA 2.296 58.054 55.803 -0.075 0.000 0.850 304 Q CB -0.002 28.713 28.738 -0.037 0.000 0.901 304 Q HN 0.436 nan 8.270 nan 0.000 0.429 305 T N 1.066 115.535 114.554 -0.142 0.000 2.674 305 T HA -0.117 4.385 4.350 0.253 0.000 0.265 305 T C 1.830 176.388 174.700 -0.236 0.000 1.039 305 T CA 1.002 63.003 62.100 -0.165 0.000 1.150 305 T CB -0.214 68.548 68.868 -0.177 0.000 0.864 305 T HN 0.203 nan 8.240 nan 0.000 0.427 306 I N 1.515 121.874 120.570 -0.351 0.000 2.194 306 I HA -0.224 4.097 4.170 0.253 0.000 0.246 306 I C 2.255 178.213 176.117 -0.266 0.000 1.093 306 I CA 1.287 62.370 61.300 -0.362 0.000 1.355 306 I CB -0.409 37.316 38.000 -0.458 0.000 1.046 306 I HN 0.199 nan 8.210 nan 0.000 0.413 307 D N 0.932 121.248 120.400 -0.139 0.000 2.117 307 D HA -0.165 4.627 4.640 0.253 0.000 0.197 307 D C 2.147 178.414 176.300 -0.054 0.000 0.987 307 D CA 1.218 55.211 54.000 -0.012 0.000 0.829 307 D CB -0.208 40.630 40.800 0.063 0.000 0.961 307 D HN 0.355 nan 8.370 nan 0.000 0.460 308 K N 0.405 120.757 120.400 -0.080 0.000 2.057 308 K HA -0.056 4.416 4.320 0.253 0.000 0.207 308 K C 2.225 178.768 176.600 -0.095 0.000 1.049 308 K CA 0.550 56.794 56.287 -0.071 0.000 0.931 308 K CB -0.060 32.398 32.500 -0.070 0.000 0.714 308 K HN -0.025 nan 8.250 nan 0.000 0.440 309 V N 1.631 121.460 119.914 -0.141 0.000 2.358 309 V HA -0.241 4.030 4.120 0.253 0.000 0.246 309 V C 1.955 177.948 176.094 -0.169 0.000 1.047 309 V CA 2.111 64.316 62.300 -0.159 0.000 1.035 309 V CB -0.434 31.266 31.823 -0.205 0.000 0.658 309 V HN 0.370 nan 8.190 nan 0.000 0.452 310 D N 0.372 120.647 120.400 -0.207 0.000 2.117 310 D HA -0.142 4.650 4.640 0.253 0.000 0.197 310 D C 2.087 178.322 176.300 -0.107 0.000 0.987 310 D CA 1.433 55.302 54.000 -0.220 0.000 0.829 310 D CB -0.140 40.471 40.800 -0.315 0.000 0.961 310 D HN 0.365 nan 8.370 nan 0.000 0.460 311 A N -0.201 122.584 122.820 -0.059 0.000 2.019 311 A HA -0.096 4.375 4.320 0.253 0.000 0.219 311 A C 2.132 179.704 177.584 -0.020 0.000 1.164 311 A CA 0.829 52.854 52.037 -0.019 0.000 0.644 311 A CB -0.637 18.360 19.000 -0.006 0.000 0.805 311 A HN 0.342 nan 8.150 nan 0.000 0.449 312 I N -0.235 120.311 120.570 -0.040 0.000 2.493 312 I HA -0.143 4.178 4.170 0.253 0.000 0.254 312 I C 2.584 178.698 176.117 -0.005 0.000 1.160 312 I CA 0.895 62.182 61.300 -0.022 0.000 1.445 312 I CB -0.308 37.670 38.000 -0.037 0.000 1.086 312 I HN 0.308 nan 8.210 nan 0.000 0.433 313 A N -0.109 122.696 122.820 -0.026 0.000 2.066 313 A HA 0.279 4.751 4.320 0.253 0.000 0.218 313 A C 1.838 179.460 177.584 0.064 0.000 1.157 313 A CA 0.895 52.939 52.037 0.012 0.000 0.670 313 A CB -1.220 17.752 19.000 -0.047 0.000 0.804 313 A HN 0.507 nan 8.150 nan 0.000 0.453 314 G N -0.501 108.323 108.800 0.041 0.000 2.574 314 G HA2 -0.379 3.733 3.960 0.253 0.000 0.295 314 G HA3 -0.379 3.733 3.960 0.253 0.000 0.295 314 G C 0.750 175.676 174.900 0.043 0.000 1.300 314 G CA 0.572 45.703 45.100 0.051 0.000 0.944 314 G HN 0.461 nan 8.290 nan 0.000 0.551 315 E N -1.329 118.868 120.200 -0.005 0.000 2.122 315 E HA 0.027 4.528 4.350 0.253 0.000 0.190 315 E C 1.938 178.366 176.600 -0.286 0.000 0.977 315 E CA 1.094 57.377 56.400 -0.193 0.000 0.820 315 E CB 0.075 29.538 29.700 -0.396 0.000 0.770 315 E HN 0.591 nan 8.360 nan 0.000 0.462 316 Y N -0.866 119.488 120.300 0.090 0.000 2.467 316 Y HA 0.311 5.012 4.550 0.251 0.000 0.250 316 Y C 0.940 176.928 175.900 0.148 0.000 1.155 316 Y CA -0.057 58.103 58.100 0.100 0.000 1.249 316 Y CB 1.087 39.587 38.460 0.066 0.000 1.146 316 Y HN -0.056 nan 8.280 nan 0.000 0.524 317 G N -0.786 108.175 108.800 0.269 0.000 2.521 317 G HA2 0.368 4.480 3.960 0.253 0.000 0.323 317 G HA3 0.368 4.480 3.960 0.253 0.000 0.323 317 G C -1.669 173.465 174.900 0.389 0.000 1.211 317 G CA -0.496 44.766 45.100 0.270 0.000 0.979 317 G HN 0.219 nan 8.290 nan 0.000 0.490 318 W N 0.683 122.039 121.300 0.095 0.000 3.274 318 W HA 0.375 5.187 4.660 0.253 0.000 0.327 318 W C -1.438 175.098 176.519 0.029 0.000 1.172 318 W CA -0.709 56.693 57.345 0.096 0.000 1.217 318 W CB 2.142 31.748 29.460 0.243 0.000 1.376 318 W HN 0.391 nan 8.180 nan 0.000 0.507 319 N N 2.031 120.322 118.700 -0.682 0.000 2.430 319 N HA 0.365 5.257 4.740 0.253 0.000 0.298 319 N C 0.062 175.280 175.510 -0.487 0.000 1.130 319 N CA -0.001 52.759 53.050 -0.485 0.000 0.894 319 N CB 2.157 40.395 38.487 -0.416 0.000 1.209 319 N HN 0.322 nan 8.380 nan 0.000 0.503 320 T N -2.125 112.242 114.554 -0.312 0.000 2.897 320 T HA 0.660 5.161 4.350 0.253 0.000 0.278 320 T C -0.584 174.138 174.700 0.036 0.000 0.981 320 T CA -0.503 61.502 62.100 -0.158 0.000 0.973 320 T CB 0.931 69.448 68.868 -0.584 0.000 1.092 320 T HN 0.322 nan 8.240 nan 0.000 0.543 321 F N 2.088 122.108 119.950 0.115 0.000 2.574 321 F HA 0.654 5.353 4.527 0.287 0.000 0.313 321 F C -1.957 174.042 175.800 0.330 0.000 1.130 321 F CA -1.725 56.310 58.000 0.058 0.000 0.936 321 F CB 1.643 40.605 39.000 -0.063 0.000 1.219 321 F HN 0.815 nan 8.300 nan 0.000 0.445 322 F N 4.662 124.151 119.950 -0.768 0.000 2.654 322 F HA 0.592 5.462 4.527 0.572 0.000 0.308 322 F C -1.407 174.119 175.800 -0.457 0.000 1.108 322 F CA -1.133 56.695 58.000 -0.286 0.000 0.957 322 F CB 1.221 40.270 39.000 0.082 0.000 1.309 322 F HN 0.342 nan 8.300 nan 0.000 0.446 323 L N 1.464 122.662 121.223 -0.042 0.000 2.701 323 L HA 0.592 5.083 4.340 0.253 0.000 0.238 323 L C 0.636 177.758 176.870 0.419 0.000 1.106 323 L CA 0.331 55.197 54.840 0.043 0.000 0.898 323 L CB 0.794 42.946 42.059 0.155 0.000 1.188 323 L HN 0.975 nan 8.230 nan 0.000 0.508 324 G N -0.073 109.018 108.800 0.485 0.000 2.692 324 G HA2 0.524 4.636 3.960 0.253 0.000 0.291 324 G HA3 0.524 4.636 3.960 0.253 0.000 0.291 324 G C -1.750 173.311 174.900 0.268 0.000 1.423 324 G CA -0.290 45.044 45.100 0.391 0.000 0.843 324 G HN 0.092 nan 8.290 nan 0.000 0.486 325 N N -2.311 116.252 118.700 -0.227 0.000 3.387 325 N HA 0.170 5.062 4.740 0.253 0.000 0.294 325 N C 0.578 175.450 175.510 -1.062 0.000 1.519 325 N CA -0.310 52.385 53.050 -0.591 0.000 0.875 325 N CB 0.189 38.627 38.487 -0.082 0.000 1.657 325 N HN 0.586 nan 8.380 nan 0.000 0.527 326 H N -1.855 116.778 119.070 -0.729 0.000 2.556 326 H HA 0.251 4.809 4.556 0.003 0.000 0.268 326 H C -0.767 174.381 175.328 -0.301 0.000 0.996 326 H CA 0.674 56.408 56.048 -0.522 0.000 1.157 326 H CB -0.208 29.444 29.762 -0.184 0.000 1.355 326 H HN 0.504 nan 8.280 nan 0.000 0.597 327 D N 0.078 120.087 120.400 -0.652 0.000 2.469 327 D HA 0.158 4.950 4.640 0.253 0.000 0.215 327 D C -0.110 176.066 176.300 -0.207 0.000 1.154 327 D CA -0.064 53.658 54.000 -0.464 0.000 0.832 327 D CB 0.632 41.090 40.800 -0.570 0.000 1.008 327 D HN 0.310 nan 8.370 nan 0.000 0.506 328 N N 0.597 119.199 118.700 -0.163 0.000 2.571 328 N HA 0.312 5.203 4.740 0.253 0.000 0.273 328 N C -2.725 172.753 175.510 -0.055 0.000 1.340 328 N CA -1.180 51.840 53.050 -0.050 0.000 0.789 328 N CB 3.025 41.561 38.487 0.081 0.000 1.514 328 N HN -0.187 nan 8.380 nan 0.000 0.499 329 P HA 0.121 nan 4.420 nan 0.000 0.273 329 P C -0.383 176.951 177.300 0.057 0.000 1.250 329 P CA -0.260 62.832 63.100 -0.013 0.000 0.793 329 P CB 0.914 32.553 31.700 -0.101 0.000 1.011 330 R N 0.516 121.078 120.500 0.103 0.000 2.537 330 R HA 0.138 4.630 4.340 0.253 0.000 0.280 330 R C 1.657 178.086 176.300 0.216 0.000 1.058 330 R CA 0.220 56.416 56.100 0.160 0.000 1.057 330 R CB -0.033 30.355 30.300 0.146 0.000 0.973 330 R HN 0.563 nan 8.270 nan 0.000 0.438 331 A N 3.552 126.549 122.820 0.294 0.000 1.884 331 A HA -0.189 4.282 4.320 0.253 0.000 0.219 331 A C 2.061 179.845 177.584 0.332 0.000 1.197 331 A CA 2.082 54.364 52.037 0.408 0.000 0.637 331 A CB -0.606 18.655 19.000 0.435 0.000 0.827 331 A HN 0.540 nan 8.150 nan 0.000 0.450 332 V N -0.353 119.694 119.914 0.221 0.000 2.515 332 V HA -0.157 4.115 4.120 0.253 0.000 0.250 332 V C 2.560 178.711 176.094 0.094 0.000 1.058 332 V CA 2.654 65.025 62.300 0.119 0.000 1.064 332 V CB -0.361 31.494 31.823 0.054 0.000 0.675 332 V HN 0.575 nan 8.190 nan 0.000 0.461 333 S N -1.463 114.306 115.700 0.115 0.000 2.371 333 S HA -0.162 4.460 4.470 0.253 0.000 0.224 333 S C 1.768 176.447 174.600 0.133 0.000 1.029 333 S CA 1.448 59.709 58.200 0.102 0.000 0.978 333 S CB -0.450 62.807 63.200 0.094 0.000 0.833 333 S HN 0.870 nan 8.310 nan 0.000 0.466 334 H N -0.648 118.406 119.070 -0.027 0.000 2.299 334 H HA -0.035 4.667 4.556 0.243 0.000 0.302 334 H C 1.194 176.396 175.328 -0.208 0.000 1.078 334 H CA 1.622 57.548 56.048 -0.203 0.000 1.323 334 H CB 0.015 29.506 29.762 -0.452 0.000 1.381 334 H HN 0.399 nan 8.280 nan 0.000 0.498 335 F N -0.290 119.750 119.950 0.151 0.000 2.717 335 F HA 0.259 4.926 4.527 0.234 0.000 0.295 335 F C 1.572 177.458 175.800 0.143 0.000 1.117 335 F CA 0.414 58.468 58.000 0.090 0.000 1.361 335 F CB 0.420 39.458 39.000 0.064 0.000 1.112 335 F HN 0.136 nan 8.300 nan 0.000 0.594 336 G N -1.237 107.681 108.800 0.197 0.000 2.940 336 G HA2 0.280 4.392 3.960 0.253 0.000 0.164 336 G HA3 0.280 4.392 3.960 0.253 0.000 0.164 336 G C -1.415 173.453 174.900 -0.055 0.000 1.326 336 G CA -0.146 44.892 45.100 -0.102 0.000 1.020 336 G HN -0.044 nan 8.290 nan 0.000 0.586 337 D N 0.052 120.286 120.400 -0.278 0.000 2.473 337 D HA 0.200 4.992 4.640 0.253 0.000 0.253 337 D C -0.473 175.807 176.300 -0.032 0.000 1.233 337 D CA -0.485 53.488 54.000 -0.044 0.000 0.908 337 D CB 1.512 42.330 40.800 0.030 0.000 1.170 337 D HN 0.288 nan 8.370 nan 0.000 0.558 338 D N 2.636 123.052 120.400 0.027 0.000 2.325 338 D HA 0.003 4.795 4.640 0.253 0.000 0.234 338 D C 0.241 176.565 176.300 0.040 0.000 1.122 338 D CA -0.242 53.770 54.000 0.021 0.000 0.850 338 D CB -0.041 40.773 40.800 0.023 0.000 0.921 338 D HN 0.167 nan 8.370 nan 0.000 0.513 339 R N 0.786 121.343 120.500 0.095 0.000 2.643 339 R HA 0.157 4.649 4.340 0.253 0.000 0.270 339 R C -1.474 174.845 176.300 0.031 0.000 1.061 339 R CA -1.218 54.934 56.100 0.087 0.000 1.107 339 R CB 0.314 30.720 30.300 0.177 0.000 0.999 339 R HN -0.046 nan 8.270 nan 0.000 0.460 340 P HA -0.295 nan 4.420 nan 0.000 0.218 340 P C 0.982 178.208 177.300 -0.124 0.000 1.154 340 P CA 1.408 64.467 63.100 -0.068 0.000 0.872 340 P CB 0.142 31.797 31.700 -0.075 0.000 0.790 341 Q N -1.997 117.675 119.800 -0.213 0.000 2.435 341 Q HA -0.109 4.383 4.340 0.253 0.000 0.207 341 Q C 1.127 176.812 176.000 -0.525 0.000 0.956 341 Q CA 1.241 56.784 55.803 -0.433 0.000 0.917 341 Q CB -0.864 27.486 28.738 -0.646 0.000 0.997 341 Q HN 0.445 nan 8.270 nan 0.000 0.497 342 W N 0.390 121.656 121.300 -0.057 0.000 2.725 342 W HA 0.394 5.205 4.660 0.252 0.000 0.336 342 W C 2.184 178.552 176.519 -0.252 0.000 1.012 342 W CA -0.739 56.530 57.345 -0.127 0.000 1.566 342 W CB 0.585 29.993 29.460 -0.087 0.000 1.068 342 W HN 0.015 nan 8.180 nan 0.000 0.546 343 R N 1.730 122.236 120.500 0.012 0.000 2.096 343 R HA -0.204 4.288 4.340 0.253 0.000 0.240 343 R C 1.426 177.672 176.300 -0.091 0.000 1.139 343 R CA 2.355 58.418 56.100 -0.061 0.000 0.952 343 R CB -0.128 30.151 30.300 -0.034 0.000 0.854 343 R HN 0.234 nan 8.270 nan 0.000 0.436 344 E N -0.207 119.957 120.200 -0.059 0.000 2.047 344 E HA -0.144 4.358 4.350 0.253 0.000 0.191 344 E C 2.024 178.566 176.600 -0.098 0.000 0.987 344 E CA 1.122 57.491 56.400 -0.052 0.000 0.799 344 E CB -0.155 29.526 29.700 -0.032 0.000 0.752 344 E HN 0.477 nan 8.360 nan 0.000 0.449 345 A N 1.418 124.190 122.820 -0.080 0.000 1.883 345 A HA -0.247 4.224 4.320 0.253 0.000 0.217 345 A C 2.351 179.798 177.584 -0.229 0.000 1.186 345 A CA 2.239 54.232 52.037 -0.073 0.000 0.624 345 A CB -0.793 18.293 19.000 0.142 0.000 0.822 345 A HN 0.345 nan 8.150 nan 0.000 0.444 346 S N -0.203 115.179 115.700 -0.529 0.000 2.406 346 S HA 0.156 4.778 4.470 0.253 0.000 0.228 346 S C 2.047 176.361 174.600 -0.477 0.000 1.020 346 S CA 1.182 58.780 58.200 -1.003 0.000 0.965 346 S CB -0.533 61.577 63.200 -1.817 0.000 0.798 346 S HN 0.892 nan 8.310 nan 0.000 0.488 347 A N 2.053 124.730 122.820 -0.239 0.000 1.969 347 A HA 0.042 4.514 4.320 0.253 0.000 0.218 347 A C 2.238 179.833 177.584 0.017 0.000 1.169 347 A CA 1.320 53.340 52.037 -0.028 0.000 0.635 347 A CB -0.474 18.572 19.000 0.075 0.000 0.810 347 A HN 0.600 nan 8.150 nan 0.000 0.445 348 K N -0.246 120.105 120.400 -0.083 0.000 2.103 348 K HA 0.044 4.516 4.320 0.253 0.000 0.204 348 K C 2.328 178.898 176.600 -0.050 0.000 1.052 348 K CA 0.912 57.119 56.287 -0.135 0.000 0.945 348 K CB -0.290 31.852 32.500 -0.597 0.000 0.722 348 K HN 0.413 nan 8.250 nan 0.000 0.443 349 A N 1.723 124.491 122.820 -0.087 0.000 1.883 349 A HA -0.165 4.307 4.320 0.253 0.000 0.217 349 A C 2.124 179.725 177.584 0.028 0.000 1.186 349 A CA 1.390 53.425 52.037 -0.003 0.000 0.624 349 A CB -0.785 18.241 19.000 0.044 0.000 0.822 349 A HN 0.164 nan 8.150 nan 0.000 0.444 350 L N -0.899 120.321 121.223 -0.005 0.000 2.131 350 L HA -0.191 4.301 4.340 0.253 0.000 0.210 350 L C 3.054 180.001 176.870 0.130 0.000 1.092 350 L CA 0.942 55.846 54.840 0.107 0.000 0.759 350 L CB -0.634 41.505 42.059 0.135 0.000 0.903 350 L HN 0.462 nan 8.230 nan 0.000 0.435 351 A N -0.248 122.569 122.820 -0.005 0.000 1.902 351 A HA -0.182 4.290 4.320 0.253 0.000 0.217 351 A C 2.379 179.897 177.584 -0.109 0.000 1.181 351 A CA 2.243 54.100 52.037 -0.300 0.000 0.623 351 A CB -0.828 17.645 19.000 -0.879 0.000 0.818 351 A HN 0.354 nan 8.150 nan 0.000 0.443 352 T N -0.359 114.221 114.554 0.044 0.000 2.746 352 T HA -0.112 4.389 4.350 0.253 0.000 0.267 352 T C 1.891 176.639 174.700 0.080 0.000 1.039 352 T CA 1.560 63.691 62.100 0.053 0.000 1.142 352 T CB -0.387 68.556 68.868 0.125 0.000 0.866 352 T HN 0.157 nan 8.240 nan 0.000 0.444 353 V N 1.520 121.542 119.914 0.180 0.000 2.237 353 V HA -0.200 4.072 4.120 0.253 0.000 0.245 353 V C 2.805 178.988 176.094 0.148 0.000 1.046 353 V CA 2.144 64.607 62.300 0.271 0.000 1.007 353 V CB -1.234 30.876 31.823 0.479 0.000 0.638 353 V HN 0.509 nan 8.190 nan 0.000 0.445 354 T N 0.503 115.210 114.554 0.255 0.000 2.653 354 T HA -0.208 4.294 4.350 0.253 0.000 0.268 354 T C 1.591 176.399 174.700 0.180 0.000 1.035 354 T CA 1.705 64.020 62.100 0.357 0.000 1.154 354 T CB -0.347 68.772 68.868 0.418 0.000 0.862 354 T HN 0.284 nan 8.240 nan 0.000 0.441 355 L N 1.328 122.599 121.223 0.080 0.000 2.612 355 L HA 0.143 4.635 4.340 0.253 0.000 0.230 355 L C 1.807 178.666 176.870 -0.018 0.000 1.140 355 L CA 0.591 55.447 54.840 0.028 0.000 0.896 355 L CB -0.127 41.910 42.059 -0.037 0.000 1.065 355 L HN 0.373 nan 8.230 nan 0.000 0.447 356 T N -5.709 108.838 114.554 -0.011 0.000 3.145 356 T HA 0.206 4.708 4.350 0.253 0.000 0.281 356 T C 0.694 175.420 174.700 0.043 0.000 1.003 356 T CA -0.481 61.632 62.100 0.022 0.000 0.901 356 T CB 0.263 69.151 68.868 0.035 0.000 1.112 356 T HN -0.096 nan 8.240 nan 0.000 0.535 357 Q N 2.056 121.747 119.800 -0.182 0.000 2.306 357 Q HA 0.333 4.825 4.340 0.253 0.000 0.241 357 Q C -0.062 175.764 176.000 -0.289 0.000 0.948 357 Q CA -0.300 55.220 55.803 -0.472 0.000 0.886 357 Q CB 1.510 29.549 28.738 -1.165 0.000 1.227 357 Q HN 0.454 nan 8.270 nan 0.000 0.457 358 R N 0.232 120.513 120.500 -0.365 0.000 2.267 358 R HA 0.457 4.948 4.340 0.253 0.000 0.319 358 R C -0.096 175.925 176.300 -0.466 0.000 1.067 358 R CA 0.665 56.608 56.100 -0.262 0.000 0.936 358 R CB -0.107 30.056 30.300 -0.228 0.000 1.006 358 R HN 0.801 nan 8.270 nan 0.000 0.452 359 G N 1.581 110.126 108.800 -0.425 0.000 2.346 359 G HA2 -0.106 4.006 3.960 0.253 0.000 0.294 359 G HA3 -0.106 4.006 3.960 0.253 0.000 0.294 359 G C -1.291 173.675 174.900 0.109 0.000 1.294 359 G CA -0.916 43.764 45.100 -0.699 0.000 0.962 359 G HN 0.431 nan 8.290 nan 0.000 0.508 360 T N 3.725 118.438 114.554 0.265 0.000 2.738 360 T HA 0.614 5.116 4.350 0.253 0.000 0.298 360 T C -2.276 172.681 174.700 0.429 0.000 0.962 360 T CA -0.651 61.722 62.100 0.454 0.000 0.972 360 T CB 1.679 70.867 68.868 0.533 0.000 0.928 360 T HN 0.510 nan 8.240 nan 0.000 0.474 361 P HA 0.402 nan 4.420 nan 0.000 0.278 361 P C -1.095 176.492 177.300 0.480 0.000 1.238 361 P CA -0.592 62.801 63.100 0.488 0.000 0.794 361 P CB 0.634 32.569 31.700 0.392 0.000 0.955 362 F N 2.017 122.233 119.950 0.443 0.000 2.460 362 F HA 0.436 5.149 4.527 0.310 0.000 0.341 362 F C 0.537 176.603 175.800 0.443 0.000 1.130 362 F CA -0.662 57.632 58.000 0.490 0.000 0.962 362 F CB 1.183 40.506 39.000 0.539 0.000 1.171 362 F HN 0.086 nan 8.300 nan 0.000 0.436 363 I N 4.487 125.332 120.570 0.458 0.000 2.331 363 I HA 0.189 4.511 4.170 0.253 0.000 0.292 363 I C -0.507 175.639 176.117 0.048 0.000 0.998 363 I CA -0.718 60.763 61.300 0.303 0.000 1.267 363 I CB 0.937 39.088 38.000 0.251 0.000 1.386 363 I HN 0.387 nan 8.210 nan 0.000 0.476 364 F N 6.612 126.566 119.950 0.008 0.000 2.410 364 F HA 0.213 4.915 4.527 0.291 0.000 0.348 364 F C 0.713 176.358 175.800 -0.258 0.000 1.106 364 F CA -0.723 57.216 58.000 -0.101 0.000 1.163 364 F CB 0.762 39.810 39.000 0.080 0.000 1.129 364 F HN 0.511 nan 8.300 nan 0.000 0.516 365 Q N 4.651 123.684 119.800 -1.278 0.000 2.308 365 Q HA 0.280 4.772 4.340 0.253 0.000 0.313 365 Q C 0.803 176.693 176.000 -0.183 0.000 1.075 365 Q CA 0.668 56.128 55.803 -0.573 0.000 0.995 365 Q CB 0.026 28.659 28.738 -0.175 0.000 1.107 365 Q HN 1.158 nan 8.270 nan 0.000 0.380 366 G N 3.154 112.043 108.800 0.148 0.000 2.317 366 G HA2 -0.273 3.838 3.960 0.253 0.000 0.227 366 G HA3 -0.273 3.838 3.960 0.253 0.000 0.227 366 G C 0.457 175.318 174.900 -0.066 0.000 1.042 366 G CA 0.164 45.171 45.100 -0.155 0.000 0.623 366 G HN 0.684 nan 8.290 nan 0.000 0.509 367 D N 1.538 121.942 120.400 0.005 0.000 2.263 367 D HA -0.024 4.768 4.640 0.253 0.000 0.208 367 D C 2.421 178.642 176.300 -0.133 0.000 0.971 367 D CA 1.320 55.349 54.000 0.048 0.000 0.867 367 D CB -0.130 40.785 40.800 0.192 0.000 0.929 367 D HN 0.754 nan 8.370 nan 0.000 0.492 368 E N 0.801 120.807 120.200 -0.324 0.000 2.418 368 E HA -0.122 4.380 4.350 0.253 0.000 0.197 368 E C 1.759 178.346 176.600 -0.022 0.000 1.026 368 E CA 0.384 56.416 56.400 -0.614 0.000 0.862 368 E CB -0.343 29.160 29.700 -0.327 0.000 0.799 368 E HN 0.348 nan 8.360 nan 0.000 0.518 369 L N -0.493 120.742 121.223 0.019 0.000 2.556 369 L HA 0.314 4.805 4.340 0.253 0.000 0.226 369 L C 1.278 178.176 176.870 0.046 0.000 1.089 369 L CA 0.324 55.193 54.840 0.047 0.000 0.864 369 L CB 0.173 42.164 42.059 -0.115 0.000 1.067 369 L HN 0.304 nan 8.230 nan 0.000 0.477 370 G N 0.780 109.614 108.800 0.056 0.000 2.142 370 G HA2 -0.255 3.856 3.960 0.253 0.000 0.225 370 G HA3 -0.255 3.856 3.960 0.253 0.000 0.225 370 G C 0.197 175.107 174.900 0.016 0.000 1.015 370 G CA -0.300 44.839 45.100 0.066 0.000 0.716 370 G HN 0.141 nan 8.290 nan 0.000 0.508 371 M N 1.139 120.729 119.600 -0.017 0.000 2.252 371 M HA 0.377 5.009 4.480 0.253 0.000 0.329 371 M C 1.374 177.688 176.300 0.023 0.000 1.101 371 M CA 1.477 56.755 55.300 -0.036 0.000 1.117 371 M CB 0.457 33.003 32.600 -0.089 0.000 1.563 371 M HN 0.586 nan 8.290 nan 0.000 0.445 372 T N -0.657 113.905 114.554 0.013 0.000 2.905 372 T HA 0.459 4.961 4.350 0.253 0.000 0.283 372 T C 0.097 174.825 174.700 0.047 0.000 1.031 372 T CA -1.214 60.906 62.100 0.033 0.000 1.002 372 T CB 0.911 69.781 68.868 0.005 0.000 1.200 372 T HN 0.547 nan 8.240 nan 0.000 0.560 373 N N 0.061 118.798 118.700 0.061 0.000 2.267 373 N HA 0.177 5.069 4.740 0.253 0.000 0.226 373 N C -1.062 174.467 175.510 0.030 0.000 1.314 373 N CA -0.108 52.997 53.050 0.092 0.000 0.887 373 N CB -0.160 38.397 38.487 0.116 0.000 1.120 373 N HN 0.725 nan 8.380 nan 0.000 0.440 374 Y N 1.294 121.490 120.300 -0.173 0.000 2.387 374 Y HA 0.374 5.076 4.550 0.253 0.000 0.336 374 Y C -2.020 173.557 175.900 -0.539 0.000 1.067 374 Y CA -2.191 55.636 58.100 -0.455 0.000 1.114 374 Y CB 1.535 39.519 38.460 -0.795 0.000 1.208 374 Y HN 0.422 nan 8.280 nan 0.000 0.458 375 P HA 0.087 nan 4.420 nan 0.000 0.237 375 P C -1.077 175.847 177.300 -0.627 0.000 1.788 375 P CA 0.195 62.880 63.100 -0.691 0.000 1.061 375 P CB -0.882 30.476 31.700 -0.570 0.000 1.967 376 F N 2.245 122.109 119.950 -0.142 0.000 2.572 376 F HA 0.075 4.750 4.527 0.247 0.000 0.370 376 F C 1.847 177.612 175.800 -0.058 0.000 1.103 376 F CA 0.510 58.453 58.000 -0.095 0.000 1.286 376 F CB 0.525 39.328 39.000 -0.329 0.000 1.105 376 F HN 0.062 nan 8.300 nan 0.000 0.583 377 K N 0.251 120.732 120.400 0.136 0.000 2.399 377 K HA 0.133 4.604 4.320 0.253 0.000 0.196 377 K C 0.510 177.190 176.600 0.133 0.000 1.117 377 K CA 0.637 56.984 56.287 0.099 0.000 0.965 377 K CB 0.405 32.930 32.500 0.041 0.000 0.983 377 K HN 0.754 nan 8.250 nan 0.000 0.531 378 T N -2.923 111.724 114.554 0.155 0.000 2.865 378 T HA 0.441 4.943 4.350 0.253 0.000 0.294 378 T C 1.085 175.942 174.700 0.261 0.000 1.119 378 T CA -0.768 61.432 62.100 0.166 0.000 1.007 378 T CB 1.252 70.184 68.868 0.106 0.000 1.225 378 T HN -0.114 nan 8.240 nan 0.000 0.515 379 L N 0.274 121.644 121.223 0.245 0.000 2.275 379 L HA -0.057 4.435 4.340 0.253 0.000 0.215 379 L C 2.440 179.471 176.870 0.268 0.000 1.119 379 L CA 0.974 55.997 54.840 0.306 0.000 0.790 379 L CB -0.469 41.623 42.059 0.055 0.000 0.919 379 L HN 0.666 nan 8.230 nan 0.000 0.443 380 Q N -0.439 119.441 119.800 0.133 0.000 2.436 380 Q HA -0.119 4.373 4.340 0.253 0.000 0.209 380 Q C 1.282 177.331 176.000 0.082 0.000 0.965 380 Q CA 0.782 56.629 55.803 0.074 0.000 0.910 380 Q CB -0.114 28.643 28.738 0.031 0.000 0.980 380 Q HN 0.353 nan 8.270 nan 0.000 0.491 381 D N -0.917 119.538 120.400 0.092 0.000 2.349 381 D HA -0.010 4.782 4.640 0.253 0.000 0.224 381 D C -0.576 175.692 176.300 -0.055 0.000 1.029 381 D CA 0.305 54.312 54.000 0.012 0.000 0.879 381 D CB 0.140 40.977 40.800 0.061 0.000 0.906 381 D HN 0.162 nan 8.370 nan 0.000 0.528 382 F N 0.418 120.380 119.950 0.020 0.000 2.408 382 F HA 0.158 4.833 4.527 0.247 0.000 0.344 382 F C 1.518 177.286 175.800 -0.054 0.000 1.112 382 F CA -0.920 57.034 58.000 -0.077 0.000 1.096 382 F CB 1.569 40.432 39.000 -0.228 0.000 1.129 382 F HN -0.291 nan 8.300 nan 0.000 0.486 383 D N 0.657 121.141 120.400 0.141 0.000 2.271 383 D HA -0.109 4.682 4.640 0.253 0.000 0.206 383 D C 0.225 176.589 176.300 0.106 0.000 0.967 383 D CA 0.270 54.352 54.000 0.136 0.000 0.867 383 D CB 0.014 40.960 40.800 0.244 0.000 0.960 383 D HN 0.452 nan 8.370 nan 0.000 0.509 384 D N 0.032 120.488 120.400 0.093 0.000 2.531 384 D HA -0.082 4.710 4.640 0.253 0.000 0.239 384 D C 1.747 177.953 176.300 -0.157 0.000 1.144 384 D CA 0.163 54.148 54.000 -0.026 0.000 0.869 384 D CB 0.448 41.222 40.800 -0.044 0.000 1.160 384 D HN 0.397 nan 8.370 nan 0.000 0.484 385 I N 0.833 121.241 120.570 -0.270 0.000 2.830 385 I HA -0.041 4.281 4.170 0.253 0.000 0.263 385 I C 1.671 177.476 176.117 -0.521 0.000 1.230 385 I CA 0.668 61.740 61.300 -0.379 0.000 1.480 385 I CB -0.144 37.579 38.000 -0.461 0.000 1.095 385 I HN 0.401 nan 8.210 nan 0.000 0.455 386 E N 1.658 121.500 120.200 -0.597 0.000 2.106 386 E HA -0.127 4.374 4.350 0.253 0.000 0.192 386 E C 2.184 178.362 176.600 -0.703 0.000 0.984 386 E CA 1.292 57.352 56.400 -0.565 0.000 0.806 386 E CB 0.156 29.628 29.700 -0.379 0.000 0.750 386 E HN 0.451 nan 8.360 nan 0.000 0.458 387 V N 1.361 121.017 119.914 -0.431 0.000 2.358 387 V HA -0.224 4.048 4.120 0.253 0.000 0.246 387 V C 2.169 178.147 176.094 -0.193 0.000 1.047 387 V CA 1.848 63.965 62.300 -0.307 0.000 1.035 387 V CB -0.388 31.181 31.823 -0.423 0.000 0.658 387 V HN 0.223 nan 8.190 nan 0.000 0.452 388 K N 0.403 120.694 120.400 -0.181 0.000 2.097 388 K HA -0.112 4.359 4.320 0.253 0.000 0.206 388 K C 2.254 178.856 176.600 0.003 0.000 1.049 388 K CA 1.448 57.686 56.287 -0.082 0.000 0.933 388 K CB -0.601 31.841 32.500 -0.097 0.000 0.717 388 K HN 0.559 nan 8.250 nan 0.000 0.442 389 G N 0.918 109.664 108.800 -0.091 0.000 2.418 389 G HA2 -0.213 3.898 3.960 0.253 0.000 0.217 389 G HA3 -0.213 3.898 3.960 0.253 0.000 0.217 389 G C 1.184 176.131 174.900 0.078 0.000 1.158 389 G CA 0.480 45.570 45.100 -0.017 0.000 0.771 389 G HN 0.110 nan 8.290 nan 0.000 0.545 390 F N -0.066 119.904 119.950 0.033 0.000 2.234 390 F HA 0.138 4.814 4.527 0.248 0.000 0.299 390 F C 2.155 177.926 175.800 -0.047 0.000 1.087 390 F CA -0.186 57.793 58.000 -0.036 0.000 1.340 390 F CB -0.899 37.841 39.000 -0.434 0.000 1.031 390 F HN 0.169 nan 8.300 nan 0.000 0.500 391 F N 0.963 120.914 119.950 0.001 0.000 2.113 391 F HA -0.222 4.456 4.527 0.251 0.000 0.297 391 F C 2.678 178.477 175.800 -0.002 0.000 1.103 391 F CA 1.968 59.940 58.000 -0.047 0.000 1.248 391 F CB -0.616 38.342 39.000 -0.071 0.000 0.999 391 F HN 0.005 nan 8.300 nan 0.000 0.475 392 Q N -0.082 119.834 119.800 0.194 0.000 2.084 392 Q HA -0.221 4.270 4.340 0.253 0.000 0.202 392 Q C 1.439 177.422 176.000 -0.029 0.000 0.978 392 Q CA 2.065 57.921 55.803 0.089 0.000 0.844 392 Q CB -0.229 28.576 28.738 0.111 0.000 0.898 392 Q HN 0.365 nan 8.270 nan 0.000 0.426 393 D N -1.251 119.140 120.400 -0.015 0.000 2.289 393 D HA -0.052 4.740 4.640 0.253 0.000 0.207 393 D C 0.744 176.794 176.300 -0.416 0.000 0.966 393 D CA 0.899 54.781 54.000 -0.196 0.000 0.868 393 D CB 0.194 40.874 40.800 -0.200 0.000 0.943 393 D HN 0.389 nan 8.370 nan 0.000 0.514 394 Y N -1.001 119.260 120.300 -0.064 0.000 2.512 394 Y HA 0.128 4.829 4.550 0.253 0.000 0.268 394 Y C 2.032 177.832 175.900 -0.167 0.000 1.102 394 Y CA -0.036 58.029 58.100 -0.059 0.000 1.261 394 Y CB 0.452 38.902 38.460 -0.016 0.000 1.250 394 Y HN -0.225 nan 8.280 nan 0.000 0.506 395 V N -0.129 119.641 119.914 -0.240 0.000 2.326 395 V HA -0.129 4.143 4.120 0.253 0.000 0.238 395 V C 1.794 177.655 176.094 -0.389 0.000 1.038 395 V CA 1.566 63.605 62.300 -0.435 0.000 1.032 395 V CB -0.355 30.868 31.823 -0.999 0.000 0.675 395 V HN 0.206 nan 8.190 nan 0.000 0.467 396 E N 0.660 120.581 120.200 -0.465 0.000 2.219 396 E HA -0.229 4.273 4.350 0.253 0.000 0.198 396 E C 1.991 178.513 176.600 -0.130 0.000 0.998 396 E CA 1.874 58.134 56.400 -0.233 0.000 0.818 396 E CB -0.159 29.463 29.700 -0.130 0.000 0.741 396 E HN 0.801 nan 8.360 nan 0.000 0.477 397 T N -3.541 110.936 114.554 -0.128 0.000 3.129 397 T HA 0.223 4.724 4.350 0.253 0.000 0.251 397 T C 1.461 176.128 174.700 -0.055 0.000 1.117 397 T CA 0.334 62.383 62.100 -0.085 0.000 1.034 397 T CB 0.517 69.323 68.868 -0.104 0.000 0.968 397 T HN 0.255 nan 8.240 nan 0.000 0.526 398 G N 1.980 110.744 108.800 -0.060 0.000 2.168 398 G HA2 -0.332 3.780 3.960 0.253 0.000 0.263 398 G HA3 -0.332 3.780 3.960 0.253 0.000 0.263 398 G C 0.812 175.724 174.900 0.021 0.000 0.977 398 G CA 0.556 45.642 45.100 -0.024 0.000 0.659 398 G HN 0.582 nan 8.290 nan 0.000 0.533 399 K N -0.076 120.358 120.400 0.057 0.000 2.296 399 K HA 0.465 4.937 4.320 0.253 0.000 0.200 399 K C 1.097 177.811 176.600 0.190 0.000 1.048 399 K CA 1.110 57.482 56.287 0.142 0.000 0.966 399 K CB 0.235 32.882 32.500 0.246 0.000 0.754 399 K HN 0.925 nan 8.250 nan 0.000 0.466 400 A N 0.766 123.679 122.820 0.154 0.000 2.612 400 A HA 0.386 4.858 4.320 0.253 0.000 0.293 400 A C -0.458 177.155 177.584 0.048 0.000 1.075 400 A CA -0.884 51.248 52.037 0.159 0.000 0.680 400 A CB 1.074 20.258 19.000 0.306 0.000 1.279 400 A HN 0.110 nan 8.150 nan 0.000 0.411 401 T N -1.027 113.560 114.554 0.056 0.000 2.847 401 T HA 0.581 5.083 4.350 0.253 0.000 0.279 401 T C 1.396 176.102 174.700 0.010 0.000 0.984 401 T CA 0.220 62.333 62.100 0.021 0.000 0.988 401 T CB 1.300 70.196 68.868 0.046 0.000 1.040 401 T HN 1.796 nan 8.240 nan 0.000 0.528 402 A N 0.630 123.471 122.820 0.034 0.000 1.940 402 A HA -0.070 4.402 4.320 0.253 0.000 0.219 402 A C 2.153 179.787 177.584 0.084 0.000 1.176 402 A CA 1.739 53.838 52.037 0.104 0.000 0.631 402 A CB -1.047 18.076 19.000 0.206 0.000 0.814 402 A HN 0.913 nan 8.150 nan 0.000 0.446 403 E N 0.177 120.424 120.200 0.079 0.000 2.047 403 E HA -0.145 4.357 4.350 0.253 0.000 0.191 403 E C 1.933 178.585 176.600 0.087 0.000 0.987 403 E CA 1.503 57.953 56.400 0.083 0.000 0.799 403 E CB -0.297 29.449 29.700 0.075 0.000 0.752 403 E HN 0.757 nan 8.360 nan 0.000 0.449 404 E N 0.080 120.337 120.200 0.096 0.000 2.077 404 E HA -0.194 4.308 4.350 0.253 0.000 0.193 404 E C 1.992 178.684 176.600 0.154 0.000 0.989 404 E CA 0.793 57.284 56.400 0.151 0.000 0.800 404 E CB -0.134 29.685 29.700 0.199 0.000 0.746 404 E HN 0.096 nan 8.360 nan 0.000 0.452 405 L N 1.045 122.269 121.223 0.001 0.000 1.994 405 L HA -0.168 4.324 4.340 0.253 0.000 0.208 405 L C 2.231 179.028 176.870 -0.121 0.000 1.071 405 L CA 1.412 56.100 54.840 -0.253 0.000 0.745 405 L CB -0.666 41.186 42.059 -0.345 0.000 0.892 405 L HN 0.144 nan 8.230 nan 0.000 0.431 406 L N -0.682 120.529 121.223 -0.020 0.000 1.990 406 L HA -0.232 4.260 4.340 0.253 0.000 0.213 406 L C 2.381 179.316 176.870 0.108 0.000 1.072 406 L CA 2.634 57.509 54.840 0.058 0.000 0.755 406 L CB -1.341 40.798 42.059 0.134 0.000 0.889 406 L HN 0.387 nan 8.230 nan 0.000 0.432 407 T N 0.239 114.860 114.554 0.111 0.000 2.721 407 T HA -0.187 4.315 4.350 0.253 0.000 0.268 407 T C 1.738 176.509 174.700 0.118 0.000 1.038 407 T CA 1.836 64.007 62.100 0.119 0.000 1.145 407 T CB -0.327 68.608 68.868 0.111 0.000 0.858 407 T HN 0.475 nan 8.240 nan 0.000 0.459 408 N N 0.625 119.397 118.700 0.120 0.000 2.258 408 N HA -0.029 4.863 4.740 0.253 0.000 0.183 408 N C 2.217 177.768 175.510 0.067 0.000 1.029 408 N CA 1.415 54.533 53.050 0.112 0.000 0.857 408 N CB -0.265 38.338 38.487 0.194 0.000 1.008 408 N HN 0.400 nan 8.380 nan 0.000 0.433 409 V N -0.118 119.792 119.914 -0.006 0.000 2.720 409 V HA 0.034 4.305 4.120 0.253 0.000 0.256 409 V C 2.329 178.435 176.094 0.019 0.000 1.082 409 V CA 1.515 63.758 62.300 -0.094 0.000 1.101 409 V CB -1.212 30.389 31.823 -0.369 0.000 0.693 409 V HN 0.131 nan 8.190 nan 0.000 0.479 410 A N 0.759 123.677 122.820 0.163 0.000 2.019 410 A HA 0.015 4.487 4.320 0.253 0.000 0.219 410 A C 2.174 179.922 177.584 0.273 0.000 1.164 410 A CA 2.104 54.349 52.037 0.345 0.000 0.644 410 A CB -0.519 18.694 19.000 0.356 0.000 0.805 410 A HN 0.626 nan 8.150 nan 0.000 0.449 411 L N -1.101 120.213 121.223 0.151 0.000 2.477 411 L HA 0.023 4.515 4.340 0.253 0.000 0.220 411 L C 2.344 179.232 176.870 0.030 0.000 1.106 411 L CA 1.334 56.231 54.840 0.095 0.000 0.851 411 L CB -0.111 41.981 42.059 0.056 0.000 0.994 411 L HN 0.582 nan 8.230 nan 0.000 0.462 412 T N -5.611 108.961 114.554 0.030 0.000 2.959 412 T HA 0.066 4.568 4.350 0.253 0.000 0.254 412 T C 0.993 175.714 174.700 0.034 0.000 1.003 412 T CA -0.095 62.001 62.100 -0.007 0.000 0.950 412 T CB 0.171 69.038 68.868 -0.002 0.000 1.090 412 T HN 0.027 nan 8.240 nan 0.000 0.503 413 S N 2.274 118.009 115.700 0.058 0.000 2.558 413 S HA 0.031 4.652 4.470 0.253 0.000 0.293 413 S C 1.735 176.376 174.600 0.068 0.000 1.292 413 S CA -0.498 57.733 58.200 0.052 0.000 1.063 413 S CB 0.396 63.620 63.200 0.041 0.000 0.831 413 S HN 0.632 nan 8.310 nan 0.000 0.499 414 R N 2.931 123.444 120.500 0.022 0.000 2.237 414 R HA -0.050 4.442 4.340 0.253 0.000 0.219 414 R C 0.522 176.838 176.300 0.026 0.000 1.080 414 R CA 1.190 57.275 56.100 -0.025 0.000 0.995 414 R CB -0.439 29.802 30.300 -0.098 0.000 0.875 414 R HN 0.482 nan 8.270 nan 0.000 0.462 415 D N 1.275 121.740 120.400 0.109 0.000 2.309 415 D HA -0.088 4.704 4.640 0.253 0.000 0.212 415 D C 1.196 177.634 176.300 0.231 0.000 0.968 415 D CA 0.599 54.699 54.000 0.167 0.000 0.882 415 D CB -0.242 40.693 40.800 0.225 0.000 0.918 415 D HN 0.292 nan 8.370 nan 0.000 0.503 416 N N 0.283 119.157 118.700 0.290 0.000 2.289 416 N HA -0.112 4.780 4.740 0.253 0.000 0.184 416 N C 1.400 176.987 175.510 0.129 0.000 1.016 416 N CA 0.883 54.096 53.050 0.272 0.000 0.872 416 N CB 0.140 38.780 38.487 0.256 0.000 0.973 416 N HN 0.125 nan 8.380 nan 0.000 0.433 417 A N 0.449 123.309 122.820 0.067 0.000 2.275 417 A HA 0.118 4.590 4.320 0.253 0.000 0.212 417 A C 1.707 179.375 177.584 0.139 0.000 1.201 417 A CA 0.065 52.150 52.037 0.079 0.000 0.843 417 A CB 0.164 19.043 19.000 -0.201 0.000 0.873 417 A HN 0.170 nan 8.150 nan 0.000 0.492 418 R N 0.389 120.910 120.500 0.036 0.000 2.362 418 R HA 0.086 4.578 4.340 0.253 0.000 0.227 418 R C 0.330 176.630 176.300 -0.000 0.000 0.905 418 R CA 0.556 56.685 56.100 0.049 0.000 1.067 418 R CB 0.011 30.380 30.300 0.116 0.000 1.078 418 R HN 0.502 nan 8.270 nan 0.000 0.516 419 T N 0.112 114.592 114.554 -0.124 0.000 2.926 419 T HA 0.189 4.691 4.350 0.253 0.000 0.307 419 T C -2.357 172.196 174.700 -0.246 0.000 1.059 419 T CA -1.700 60.223 62.100 -0.295 0.000 1.122 419 T CB 0.950 69.637 68.868 -0.301 0.000 0.972 419 T HN -0.184 nan 8.240 nan 0.000 0.545 420 P HA 0.059 nan 4.420 nan 0.000 0.264 420 P C -0.285 176.825 177.300 -0.317 0.000 1.179 420 P CA -0.287 62.434 63.100 -0.631 0.000 0.763 420 P CB 0.096 31.106 31.700 -1.150 0.000 0.806 421 F N 3.008 122.746 119.950 -0.354 0.000 2.602 421 F HA -0.015 4.658 4.527 0.243 0.000 0.367 421 F C 0.703 176.234 175.800 -0.448 0.000 1.126 421 F CA 0.421 58.197 58.000 -0.373 0.000 1.321 421 F CB 0.320 39.037 39.000 -0.471 0.000 1.094 421 F HN 0.293 nan 8.300 nan 0.000 0.594 422 Q N 6.079 125.362 119.800 -0.861 0.000 2.503 422 Q HA 0.075 4.567 4.340 0.253 0.000 0.227 422 Q C -0.125 175.632 176.000 -0.406 0.000 1.109 422 Q CA -0.179 55.354 55.803 -0.449 0.000 0.922 422 Q CB 0.441 29.002 28.738 -0.295 0.000 1.249 422 Q HN 0.893 nan 8.270 nan 0.000 0.530 423 W N 1.846 123.206 121.300 0.100 0.000 2.409 423 W HA -0.122 4.690 4.660 0.255 0.000 0.299 423 W C 0.616 177.139 176.519 0.008 0.000 1.203 423 W CA 0.879 58.271 57.345 0.079 0.000 1.298 423 W CB 0.416 29.882 29.460 0.009 0.000 1.127 423 W HN 0.627 nan 8.180 nan 0.000 0.528 424 D N -2.797 117.740 120.400 0.228 0.000 3.145 424 D HA 0.011 4.803 4.640 0.253 0.000 0.345 424 D C -0.551 175.877 176.300 0.214 0.000 1.391 424 D CA -0.269 53.831 54.000 0.167 0.000 0.930 424 D CB -0.157 40.725 40.800 0.138 0.000 1.451 424 D HN -0.127 nan 8.370 nan 0.000 0.555 425 D N -0.877 119.644 120.400 0.201 0.000 2.525 425 D HA 0.200 4.992 4.640 0.253 0.000 0.229 425 D C 0.103 176.574 176.300 0.285 0.000 1.202 425 D CA -0.305 53.888 54.000 0.321 0.000 0.828 425 D CB -0.366 40.528 40.800 0.157 0.000 1.008 425 D HN 0.420 nan 8.370 nan 0.000 0.493 426 S N -0.453 115.346 115.700 0.166 0.000 2.652 426 S HA 0.597 5.219 4.470 0.253 0.000 0.267 426 S C 0.794 175.436 174.600 0.071 0.000 1.201 426 S CA -0.610 57.651 58.200 0.101 0.000 0.996 426 S CB 0.552 63.781 63.200 0.048 0.000 1.054 426 S HN 0.362 nan 8.310 nan 0.000 0.561 427 A N 0.542 123.381 122.820 0.031 0.000 2.567 427 A HA 0.251 4.723 4.320 0.253 0.000 0.240 427 A C 0.640 178.158 177.584 -0.110 0.000 1.053 427 A CA 0.250 52.281 52.037 -0.010 0.000 0.755 427 A CB -1.587 17.414 19.000 0.001 0.000 0.978 427 A HN 1.016 nan 8.150 nan 0.000 0.507 428 N N 0.451 119.013 118.700 -0.230 0.000 2.716 428 N HA -0.152 4.740 4.740 0.253 0.000 0.250 428 N C 0.522 175.836 175.510 -0.326 0.000 1.033 428 N CA 1.023 53.902 53.050 -0.286 0.000 0.727 428 N CB -1.245 37.220 38.487 -0.036 0.000 0.950 428 N HN 1.992 nan 8.380 nan 0.000 0.541 429 A N -1.271 121.126 122.820 -0.705 0.000 2.771 429 A HA -0.081 4.391 4.320 0.253 0.000 0.294 429 A C 1.812 179.422 177.584 0.043 0.000 1.500 429 A CA 1.821 53.640 52.037 -0.364 0.000 0.829 429 A CB -1.937 16.842 19.000 -0.368 0.000 0.998 429 A HN 1.948 nan 8.150 nan 0.000 0.526 430 G N -3.126 105.707 108.800 0.054 0.000 2.168 430 G HA2 -0.331 3.780 3.960 0.253 0.000 0.263 430 G HA3 -0.331 3.780 3.960 0.253 0.000 0.263 430 G C 0.636 175.656 174.900 0.201 0.000 0.977 430 G CA 1.142 46.311 45.100 0.116 0.000 0.659 430 G HN 1.970 nan 8.290 nan 0.000 0.533 431 F N 1.183 121.207 119.950 0.123 0.000 2.293 431 F HA 0.417 5.099 4.527 0.258 0.000 0.297 431 F C 1.097 176.935 175.800 0.064 0.000 1.089 431 F CA 2.058 60.162 58.000 0.174 0.000 1.377 431 F CB 0.373 39.464 39.000 0.151 0.000 1.051 431 F HN 0.385 nan 8.300 nan 0.000 0.511 432 T N -1.594 112.795 114.554 -0.275 0.000 2.802 432 T HA 0.306 4.808 4.350 0.253 0.000 0.311 432 T C 0.425 175.033 174.700 -0.154 0.000 1.405 432 T CA 0.033 61.912 62.100 -0.369 0.000 1.016 432 T CB 1.207 69.797 68.868 -0.465 0.000 1.352 432 T HN 0.081 nan 8.240 nan 0.000 0.498 433 T N -0.352 114.121 114.554 -0.135 0.000 3.069 433 T HA 0.456 4.958 4.350 0.253 0.000 0.252 433 T C 1.073 175.740 174.700 -0.054 0.000 1.053 433 T CA 0.462 62.515 62.100 -0.078 0.000 0.964 433 T CB 0.195 69.019 68.868 -0.073 0.000 1.005 433 T HN 0.739 nan 8.240 nan 0.000 0.532 434 G N 0.744 109.509 108.800 -0.058 0.000 3.099 434 G HA2 0.527 4.639 3.960 0.253 0.000 0.151 434 G HA3 0.527 4.639 3.960 0.253 0.000 0.151 434 G C -1.127 173.776 174.900 0.005 0.000 1.265 434 G CA -0.954 44.133 45.100 -0.023 0.000 0.981 434 G HN 0.365 nan 8.290 nan 0.000 0.601 435 K N 1.922 122.342 120.400 0.032 0.000 2.293 435 K HA 0.373 4.845 4.320 0.253 0.000 0.267 435 K C -2.366 174.306 176.600 0.120 0.000 1.010 435 K CA -1.898 54.424 56.287 0.058 0.000 0.875 435 K CB 1.718 34.248 32.500 0.049 0.000 1.106 435 K HN 0.160 nan 8.250 nan 0.000 0.450 436 P HA -0.106 nan 4.420 nan 0.000 0.266 436 P C 0.837 178.252 177.300 0.192 0.000 1.195 436 P CA -0.167 63.118 63.100 0.307 0.000 0.768 436 P CB 0.294 32.139 31.700 0.241 0.000 0.838 437 W N 4.320 125.735 121.300 0.192 0.000 2.392 437 W HA 0.002 4.807 4.660 0.241 0.000 0.279 437 W C -0.737 175.817 176.519 0.058 0.000 1.225 437 W CA 0.325 57.738 57.345 0.113 0.000 1.233 437 W CB -0.890 28.653 29.460 0.137 0.000 1.122 437 W HN 0.154 nan 8.180 nan 0.000 0.561 438 L N 1.720 122.335 121.223 -1.013 0.000 2.436 438 L HA 0.431 4.923 4.340 0.253 0.000 0.268 438 L C -0.007 176.476 176.870 -0.646 0.000 0.974 438 L CA -1.291 52.935 54.840 -1.023 0.000 0.826 438 L CB 1.736 42.772 42.059 -1.705 0.000 1.291 438 L HN -0.235 nan 8.230 nan 0.000 0.406 439 K N 2.791 122.895 120.400 -0.493 0.000 2.524 439 K HA 0.159 4.630 4.320 0.253 0.000 0.279 439 K C -0.533 175.852 176.600 -0.358 0.000 0.993 439 K CA -0.058 56.022 56.287 -0.346 0.000 1.030 439 K CB 0.456 32.799 32.500 -0.261 0.000 0.891 439 K HN 0.445 nan 8.250 nan 0.000 0.488 440 V N 3.428 123.241 119.914 -0.168 0.000 2.775 440 V HA -0.044 4.228 4.120 0.253 0.000 0.299 440 V C 0.772 176.917 176.094 0.085 0.000 1.062 440 V CA -0.569 61.661 62.300 -0.117 0.000 1.063 440 V CB 1.044 32.780 31.823 -0.144 0.000 0.994 440 V HN 0.759 nan 8.190 nan 0.000 0.483 441 N N 4.541 123.319 118.700 0.129 0.000 2.513 441 N HA 0.128 5.020 4.740 0.253 0.000 0.268 441 N C -1.823 173.800 175.510 0.188 0.000 1.180 441 N CA -1.447 51.726 53.050 0.205 0.000 0.948 441 N CB 1.726 40.277 38.487 0.106 0.000 1.083 441 N HN 0.277 nan 8.380 nan 0.000 0.455 442 P HA -0.071 nan 4.420 nan 0.000 0.222 442 P C 0.367 177.618 177.300 -0.081 0.000 1.147 442 P CA 0.914 64.040 63.100 0.044 0.000 0.790 442 P CB 0.051 31.712 31.700 -0.066 0.000 0.780 443 N N -0.288 118.370 118.700 -0.071 0.000 2.567 443 N HA -0.176 4.716 4.740 0.253 0.000 0.195 443 N C 1.195 176.646 175.510 -0.098 0.000 1.242 443 N CA 0.214 53.195 53.050 -0.115 0.000 0.884 443 N CB -1.655 36.777 38.487 -0.092 0.000 1.007 443 N HN 0.338 nan 8.380 nan 0.000 0.450 444 Y N -0.445 119.813 120.300 -0.070 0.000 2.421 444 Y HA -0.020 4.682 4.550 0.252 0.000 0.292 444 Y C 2.053 177.922 175.900 -0.053 0.000 1.136 444 Y CA 1.030 59.087 58.100 -0.073 0.000 1.255 444 Y CB -1.206 37.219 38.460 -0.059 0.000 0.991 444 Y HN 0.126 nan 8.280 nan 0.000 0.552 445 T N -2.054 112.082 114.554 -0.697 0.000 2.833 445 T HA -0.104 4.397 4.350 0.253 0.000 0.269 445 T C 1.654 176.233 174.700 -0.202 0.000 1.054 445 T CA 1.760 63.565 62.100 -0.491 0.000 1.135 445 T CB -0.746 67.835 68.868 -0.478 0.000 0.869 445 T HN 0.623 nan 8.240 nan 0.000 0.466 446 E N 0.680 120.783 120.200 -0.161 0.000 2.413 446 E HA 0.486 4.988 4.350 0.253 0.000 0.203 446 E C 1.021 177.586 176.600 -0.059 0.000 0.957 446 E CA -0.056 56.288 56.400 -0.094 0.000 0.950 446 E CB 0.028 29.673 29.700 -0.092 0.000 0.957 446 E HN 0.769 nan 8.360 nan 0.000 0.497 447 I N 2.412 122.948 120.570 -0.057 0.000 2.405 447 I HA 0.401 4.723 4.170 0.253 0.000 0.280 447 I C -0.853 175.233 176.117 -0.052 0.000 1.027 447 I CA -0.861 60.411 61.300 -0.048 0.000 1.161 447 I CB 1.195 39.160 38.000 -0.058 0.000 1.300 447 I HN 0.382 nan 8.210 nan 0.000 0.463 448 N N 3.899 122.571 118.700 -0.046 0.000 2.710 448 N HA 0.534 5.425 4.740 0.253 0.000 0.257 448 N C 0.110 175.590 175.510 -0.050 0.000 1.327 448 N CA -0.650 52.363 53.050 -0.061 0.000 0.861 448 N CB 1.415 39.926 38.487 0.041 0.000 1.532 448 N HN 0.256 nan 8.380 nan 0.000 0.499 449 A N 0.967 123.747 122.820 -0.066 0.000 1.877 449 A HA 0.047 4.519 4.320 0.253 0.000 0.216 449 A C 2.171 179.752 177.584 -0.004 0.000 1.186 449 A CA 2.277 54.302 52.037 -0.021 0.000 0.620 449 A CB -1.587 17.418 19.000 0.009 0.000 0.822 449 A HN 0.976 nan 8.150 nan 0.000 0.443 450 A N -0.465 122.384 122.820 0.048 0.000 1.948 450 A HA -0.220 4.252 4.320 0.253 0.000 0.220 450 A C 2.247 179.840 177.584 0.016 0.000 1.177 450 A CA 1.988 54.047 52.037 0.037 0.000 0.636 450 A CB -0.468 18.568 19.000 0.060 0.000 0.815 450 A HN 0.583 nan 8.150 nan 0.000 0.449 451 R N -0.440 120.071 120.500 0.018 0.000 2.119 451 R HA -0.052 4.440 4.340 0.253 0.000 0.222 451 R C 1.772 178.084 176.300 0.021 0.000 1.088 451 R CA 1.431 57.542 56.100 0.017 0.000 0.984 451 R CB -0.115 30.193 30.300 0.015 0.000 0.884 451 R HN 0.671 nan 8.270 nan 0.000 0.447 452 E N 0.014 120.222 120.200 0.013 0.000 2.190 452 E HA -0.033 4.469 4.350 0.253 0.000 0.191 452 E C 1.937 178.544 176.600 0.011 0.000 0.978 452 E CA 0.474 56.905 56.400 0.052 0.000 0.839 452 E CB 0.115 29.884 29.700 0.115 0.000 0.787 452 E HN 0.327 nan 8.360 nan 0.000 0.473 453 I N 1.243 121.715 120.570 -0.164 0.000 2.194 453 I HA -0.231 4.091 4.170 0.253 0.000 0.246 453 I C 2.304 178.425 176.117 0.007 0.000 1.093 453 I CA 1.497 62.634 61.300 -0.272 0.000 1.355 453 I CB -0.247 37.608 38.000 -0.242 0.000 1.046 453 I HN 0.164 nan 8.210 nan 0.000 0.413 454 G N -0.884 107.936 108.800 0.034 0.000 2.880 454 G HA2 -0.112 3.999 3.960 0.253 0.000 0.209 454 G HA3 -0.112 3.999 3.960 0.253 0.000 0.209 454 G C 0.239 175.192 174.900 0.087 0.000 1.157 454 G CA -0.071 45.069 45.100 0.066 0.000 0.779 454 G HN 0.262 nan 8.290 nan 0.000 0.539 455 D N 0.317 120.776 120.400 0.099 0.000 2.347 455 D HA 0.324 5.116 4.640 0.253 0.000 0.235 455 D C -1.494 174.892 176.300 0.144 0.000 1.149 455 D CA -2.504 51.558 54.000 0.104 0.000 0.850 455 D CB 1.848 42.700 40.800 0.086 0.000 1.061 455 D HN -0.081 nan 8.370 nan 0.000 0.487 456 P HA -0.124 nan 4.420 nan 0.000 0.220 456 P C 0.343 177.731 177.300 0.148 0.000 1.144 456 P CA 1.252 64.434 63.100 0.137 0.000 0.800 456 P CB 0.232 31.994 31.700 0.103 0.000 0.772 457 K N -0.898 119.578 120.400 0.127 0.000 2.358 457 K HA 0.131 4.602 4.320 0.253 0.000 0.197 457 K C 0.909 177.584 176.600 0.125 0.000 1.025 457 K CA -0.026 56.329 56.287 0.113 0.000 1.104 457 K CB 0.170 32.712 32.500 0.070 0.000 0.855 457 K HN 0.202 nan 8.250 nan 0.000 0.531 458 S N -0.417 115.383 115.700 0.168 0.000 2.608 458 S HA 0.052 4.674 4.470 0.253 0.000 0.261 458 S C 1.533 176.279 174.600 0.244 0.000 1.314 458 S CA -0.786 57.525 58.200 0.186 0.000 0.992 458 S CB 1.169 64.499 63.200 0.217 0.000 0.935 458 S HN -0.117 nan 8.310 nan 0.000 0.564 459 V N 1.129 121.189 119.914 0.243 0.000 2.358 459 V HA -0.117 4.155 4.120 0.253 0.000 0.246 459 V C 2.042 178.413 176.094 0.462 0.000 1.047 459 V CA 2.108 64.599 62.300 0.318 0.000 1.035 459 V CB -1.500 30.481 31.823 0.265 0.000 0.658 459 V HN 0.924 nan 8.190 nan 0.000 0.452 460 Y N 1.559 122.025 120.300 0.276 0.000 2.114 460 Y HA -0.292 4.409 4.550 0.251 0.000 0.282 460 Y C 2.684 178.753 175.900 0.281 0.000 1.165 460 Y CA 2.131 60.393 58.100 0.270 0.000 1.148 460 Y CB -0.421 38.173 38.460 0.223 0.000 0.972 460 Y HN 0.216 nan 8.280 nan 0.000 0.504 461 S N 0.134 116.036 115.700 0.336 0.000 2.382 461 S HA -0.170 4.452 4.470 0.253 0.000 0.228 461 S C 1.709 176.386 174.600 0.128 0.000 1.027 461 S CA 1.241 59.556 58.200 0.191 0.000 0.991 461 S CB -0.767 62.605 63.200 0.287 0.000 0.823 461 S HN 0.573 nan 8.310 nan 0.000 0.469 462 F N 1.036 121.034 119.950 0.081 0.000 2.146 462 F HA -0.041 4.636 4.527 0.250 0.000 0.298 462 F C 1.906 177.706 175.800 0.001 0.000 1.096 462 F CA 0.944 58.964 58.000 0.033 0.000 1.275 462 F CB -0.462 38.559 39.000 0.035 0.000 1.008 462 F HN 0.151 nan 8.300 nan 0.000 0.480 463 Y N 0.134 120.418 120.300 -0.027 0.000 2.145 463 Y HA -0.221 4.478 4.550 0.250 0.000 0.286 463 Y C 2.822 178.591 175.900 -0.218 0.000 1.145 463 Y CA 2.127 60.165 58.100 -0.103 0.000 1.148 463 Y CB -0.550 37.902 38.460 -0.014 0.000 0.981 463 Y HN -0.050 nan 8.280 nan 0.000 0.507 464 R N 0.408 120.825 120.500 -0.139 0.000 2.083 464 R HA -0.201 4.291 4.340 0.253 0.000 0.237 464 R C 1.856 178.069 176.300 -0.145 0.000 1.137 464 R CA 2.004 57.978 56.100 -0.209 0.000 0.951 464 R CB -0.225 29.864 30.300 -0.352 0.000 0.851 464 R HN 0.293 nan 8.270 nan 0.000 0.434 465 N N 0.525 119.122 118.700 -0.171 0.000 2.120 465 N HA -0.146 4.746 4.740 0.253 0.000 0.188 465 N C 1.826 177.184 175.510 -0.253 0.000 1.024 465 N CA 1.231 54.170 53.050 -0.185 0.000 0.852 465 N CB -0.243 38.123 38.487 -0.202 0.000 1.003 465 N HN 0.255 nan 8.380 nan 0.000 0.424 466 L N 0.679 121.677 121.223 -0.376 0.000 2.017 466 L HA -0.085 4.407 4.340 0.253 0.000 0.208 466 L C 2.154 178.888 176.870 -0.227 0.000 1.073 466 L CA 0.878 55.500 54.840 -0.363 0.000 0.745 466 L CB -0.405 41.384 42.059 -0.450 0.000 0.894 466 L HN 0.093 nan 8.230 nan 0.000 0.432 467 I N -0.762 119.703 120.570 -0.176 0.000 2.194 467 I HA -0.328 3.994 4.170 0.253 0.000 0.246 467 I C 2.631 178.623 176.117 -0.207 0.000 1.093 467 I CA 1.285 62.464 61.300 -0.202 0.000 1.355 467 I CB -0.309 37.622 38.000 -0.115 0.000 1.046 467 I HN 0.194 nan 8.210 nan 0.000 0.413 468 S N 0.775 116.429 115.700 -0.077 0.000 2.356 468 S HA -0.130 4.492 4.470 0.253 0.000 0.223 468 S C 2.010 176.601 174.600 -0.015 0.000 1.032 468 S CA 1.315 59.526 58.200 0.018 0.000 1.005 468 S CB -0.310 62.888 63.200 -0.003 0.000 0.867 468 S HN 0.340 nan 8.310 nan 0.000 0.449 469 I N 1.025 121.541 120.570 -0.090 0.000 2.226 469 I HA -0.193 4.129 4.170 0.253 0.000 0.245 469 I C 2.764 178.811 176.117 -0.116 0.000 1.100 469 I CA 1.149 62.386 61.300 -0.106 0.000 1.374 469 I CB -0.307 37.602 38.000 -0.152 0.000 1.057 469 I HN 0.222 nan 8.210 nan 0.000 0.413 470 R N 0.144 120.557 120.500 -0.145 0.000 2.073 470 R HA -0.197 4.295 4.340 0.253 0.000 0.234 470 R C 2.486 178.753 176.300 -0.055 0.000 1.134 470 R CA 1.490 57.508 56.100 -0.137 0.000 0.952 470 R CB -0.276 29.928 30.300 -0.161 0.000 0.850 470 R HN 0.375 nan 8.270 nan 0.000 0.433 471 H N 0.556 119.607 119.070 -0.031 0.000 2.422 471 H HA -0.110 4.598 4.556 0.253 0.000 0.298 471 H C 1.161 176.473 175.328 -0.027 0.000 1.098 471 H CA 1.643 57.682 56.048 -0.014 0.000 1.315 471 H CB 0.102 29.858 29.762 -0.010 0.000 1.382 471 H HN 0.486 nan 8.280 nan 0.000 0.523 472 E N -0.258 119.988 120.200 0.077 0.000 2.474 472 E HA 0.079 4.581 4.350 0.253 0.000 0.195 472 E C -0.108 176.480 176.600 -0.021 0.000 1.039 472 E CA 0.118 56.532 56.400 0.024 0.000 0.881 472 E CB 0.665 30.373 29.700 0.014 0.000 0.970 472 E HN 0.068 nan 8.360 nan 0.000 0.486 473 T N 2.014 116.528 114.554 -0.068 0.000 3.064 473 T HA 0.163 4.665 4.350 0.253 0.000 0.367 473 T C -2.230 172.401 174.700 -0.115 0.000 1.202 473 T CA -1.555 60.451 62.100 -0.157 0.000 1.133 473 T CB 1.523 70.160 68.868 -0.386 0.000 1.074 473 T HN -0.162 nan 8.240 nan 0.000 0.519 474 P HA -0.175 nan 4.420 nan 0.000 0.216 474 P C 1.652 178.951 177.300 -0.002 0.000 1.154 474 P CA 0.935 64.031 63.100 -0.006 0.000 0.865 474 P CB 0.156 31.864 31.700 0.014 0.000 0.789 475 A N -0.752 122.061 122.820 -0.011 0.000 1.978 475 A HA -0.168 4.304 4.320 0.253 0.000 0.220 475 A C 2.053 179.642 177.584 0.010 0.000 1.170 475 A CA 1.378 53.439 52.037 0.040 0.000 0.636 475 A CB -1.582 17.516 19.000 0.163 0.000 0.810 475 A HN 0.172 nan 8.150 nan 0.000 0.448 476 L N 0.086 121.253 121.223 -0.093 0.000 2.552 476 L HA -0.068 4.424 4.340 0.253 0.000 0.227 476 L C 2.473 179.357 176.870 0.024 0.000 1.146 476 L CA 1.036 55.840 54.840 -0.060 0.000 0.858 476 L CB -0.255 41.709 42.059 -0.158 0.000 0.969 476 L HN 0.636 nan 8.230 nan 0.000 0.451 477 S N -1.962 113.776 115.700 0.064 0.000 2.694 477 S HA -0.054 4.568 4.470 0.253 0.000 0.225 477 S C 1.707 176.463 174.600 0.259 0.000 1.012 477 S CA 0.542 58.834 58.200 0.153 0.000 0.896 477 S CB -0.343 62.941 63.200 0.139 0.000 0.838 477 S HN 0.323 nan 8.310 nan 0.000 0.604 478 T N -0.001 114.661 114.554 0.181 0.000 3.086 478 T HA 0.438 4.940 4.350 0.253 0.000 0.250 478 T C 0.921 175.724 174.700 0.171 0.000 1.074 478 T CA 0.129 62.352 62.100 0.205 0.000 0.988 478 T CB -0.259 68.612 68.868 0.004 0.000 0.988 478 T HN 0.506 nan 8.240 nan 0.000 0.530 479 G N 1.880 110.766 108.800 0.144 0.000 2.634 479 G HA2 0.437 4.548 3.960 0.253 0.000 0.255 479 G HA3 0.437 4.548 3.960 0.253 0.000 0.255 479 G C 0.195 175.183 174.900 0.146 0.000 1.205 479 G CA -0.276 44.900 45.100 0.128 0.000 0.884 479 G HN 0.578 nan 8.290 nan 0.000 0.549 480 S N -1.063 114.711 115.700 0.123 0.000 2.589 480 S HA 0.327 4.948 4.470 0.253 0.000 0.265 480 S C -0.586 174.116 174.600 0.169 0.000 1.342 480 S CA -0.223 58.051 58.200 0.123 0.000 1.005 480 S CB 0.834 64.081 63.200 0.079 0.000 0.909 480 S HN 0.812 nan 8.310 nan 0.000 0.555 481 Y N 0.585 120.895 120.300 0.016 0.000 2.442 481 Y HA 0.650 5.356 4.550 0.260 0.000 0.344 481 Y C -0.460 175.444 175.900 0.007 0.000 0.976 481 Y CA -1.062 57.041 58.100 0.005 0.000 1.040 481 Y CB 1.596 40.010 38.460 -0.077 0.000 1.228 481 Y HN 0.963 nan 8.280 nan 0.000 0.451 482 R N 4.906 124.933 120.500 -0.788 0.000 2.510 482 R HA 0.228 4.720 4.340 0.253 0.000 0.287 482 R C -1.976 173.919 176.300 -0.674 0.000 1.084 482 R CA -0.650 55.075 56.100 -0.625 0.000 0.934 482 R CB 1.080 31.246 30.300 -0.223 0.000 1.201 482 R HN 0.797 nan 8.270 nan 0.000 0.431 483 D N 4.690 124.764 120.400 -0.543 0.000 2.348 483 D HA 0.079 4.871 4.640 0.253 0.000 0.253 483 D C 1.097 177.373 176.300 -0.040 0.000 1.161 483 D CA -0.084 53.818 54.000 -0.163 0.000 0.876 483 D CB 1.011 41.833 40.800 0.037 0.000 1.160 483 D HN 0.640 nan 8.370 nan 0.000 0.459 484 I N 1.889 122.484 120.570 0.041 0.000 2.617 484 I HA -0.089 4.232 4.170 0.253 0.000 0.256 484 I C 0.588 176.757 176.117 0.086 0.000 1.167 484 I CA 0.753 62.095 61.300 0.071 0.000 1.469 484 I CB 0.164 38.255 38.000 0.151 0.000 1.098 484 I HN 0.301 nan 8.210 nan 0.000 0.436 485 D N -0.739 119.724 120.400 0.104 0.000 2.584 485 D HA 0.156 4.947 4.640 0.253 0.000 0.238 485 D C -2.052 174.290 176.300 0.069 0.000 1.302 485 D CA -1.492 52.559 54.000 0.085 0.000 0.884 485 D CB 0.957 41.824 40.800 0.111 0.000 1.456 485 D HN -0.205 nan 8.370 nan 0.000 0.528 486 P HA -0.149 nan 4.420 nan 0.000 0.219 486 P C 1.166 178.469 177.300 0.005 0.000 1.144 486 P CA 1.193 64.307 63.100 0.024 0.000 0.806 486 P CB 0.299 32.008 31.700 0.015 0.000 0.771 487 S N -3.303 112.404 115.700 0.012 0.000 2.524 487 S HA 0.031 4.652 4.470 0.253 0.000 0.216 487 S C 1.009 175.609 174.600 -0.000 0.000 0.987 487 S CA -0.342 57.859 58.200 0.001 0.000 0.909 487 S CB -0.836 62.365 63.200 0.003 0.000 0.781 487 S HN 0.008 nan 8.310 nan 0.000 0.521 488 N N 2.131 120.839 118.700 0.014 0.000 2.475 488 N HA 0.283 5.175 4.740 0.253 0.000 0.267 488 N C 0.214 175.708 175.510 -0.026 0.000 1.169 488 N CA 0.573 53.631 53.050 0.013 0.000 0.947 488 N CB 1.232 39.752 38.487 0.055 0.000 1.061 488 N HN 0.355 nan 8.380 nan 0.000 0.466 489 A N 3.045 125.843 122.820 -0.037 0.000 2.500 489 A HA 0.195 4.667 4.320 0.253 0.000 0.267 489 A C 0.481 178.015 177.584 -0.084 0.000 1.290 489 A CA -0.231 51.763 52.037 -0.072 0.000 0.928 489 A CB 0.310 19.279 19.000 -0.051 0.000 1.066 489 A HN 0.646 nan 8.150 nan 0.000 0.516 490 D N -1.108 119.256 120.400 -0.060 0.000 2.716 490 D HA 0.209 5.000 4.640 0.253 0.000 0.273 490 D C -0.016 176.263 176.300 -0.036 0.000 1.024 490 D CA 0.847 54.810 54.000 -0.061 0.000 0.944 490 D CB 0.602 41.378 40.800 -0.040 0.000 1.186 490 D HN 0.079 nan 8.370 nan 0.000 0.485 491 V N 1.811 121.727 119.914 0.003 0.000 2.483 491 V HA 0.191 4.463 4.120 0.253 0.000 0.297 491 V C -1.127 175.013 176.094 0.076 0.000 1.027 491 V CA -1.000 61.322 62.300 0.036 0.000 0.855 491 V CB 2.093 33.917 31.823 0.003 0.000 0.995 491 V HN 0.071 nan 8.190 nan 0.000 0.424 492 Y N 4.662 124.950 120.300 -0.020 0.000 2.452 492 Y HA 0.701 5.401 4.550 0.250 0.000 0.348 492 Y C 0.184 176.080 175.900 -0.008 0.000 0.985 492 Y CA -1.376 56.738 58.100 0.022 0.000 1.214 492 Y CB 0.806 39.333 38.460 0.111 0.000 1.136 492 Y HN 0.738 nan 8.280 nan 0.000 0.523 493 A N 7.779 130.629 122.820 0.050 0.000 2.356 493 A HA 0.782 5.253 4.320 0.253 0.000 0.310 493 A C -1.974 175.595 177.584 -0.026 0.000 1.075 493 A CA -0.537 51.335 52.037 -0.274 0.000 0.746 493 A CB 0.866 19.452 19.000 -0.690 0.000 1.221 493 A HN 0.804 nan 8.150 nan 0.000 0.443 494 Y N -0.973 119.169 120.300 -0.263 0.000 2.689 494 Y HA 0.815 5.517 4.550 0.254 0.000 0.333 494 Y C -0.172 175.628 175.900 -0.168 0.000 1.208 494 Y CA -0.690 57.258 58.100 -0.255 0.000 1.055 494 Y CB 0.848 39.085 38.460 -0.371 0.000 1.304 494 Y HN 0.744 nan 8.280 nan 0.000 0.455 495 T N 0.006 114.561 114.554 0.003 0.000 2.912 495 T HA 0.826 5.328 4.350 0.253 0.000 0.288 495 T C -0.858 173.901 174.700 0.098 0.000 1.030 495 T CA -1.051 61.060 62.100 0.020 0.000 1.020 495 T CB 1.931 70.798 68.868 -0.000 0.000 1.056 495 T HN 0.692 nan 8.240 nan 0.000 0.480 496 R N 1.236 121.826 120.500 0.150 0.000 2.561 496 R HA 0.774 5.266 4.340 0.253 0.000 0.297 496 R C -1.068 175.345 176.300 0.188 0.000 0.969 496 R CA -0.742 55.470 56.100 0.187 0.000 0.879 496 R CB 2.085 32.503 30.300 0.197 0.000 1.178 496 R HN 0.793 nan 8.270 nan 0.000 0.445 497 S N 1.294 117.083 115.700 0.149 0.000 2.549 497 S HA 0.563 5.185 4.470 0.253 0.000 0.280 497 S C -1.356 173.313 174.600 0.115 0.000 1.109 497 S CA -0.687 57.592 58.200 0.133 0.000 0.905 497 S CB 2.771 66.017 63.200 0.076 0.000 1.081 497 S HN 0.508 nan 8.310 nan 0.000 0.477 498 Q N 1.365 121.232 119.800 0.113 0.000 2.430 498 Q HA 0.256 4.748 4.340 0.253 0.000 0.253 498 Q C -1.888 174.155 176.000 0.072 0.000 0.945 498 Q CA -0.360 55.494 55.803 0.084 0.000 0.964 498 Q CB 0.888 29.677 28.738 0.084 0.000 1.460 498 Q HN 0.652 nan 8.270 nan 0.000 0.428 499 D N 3.183 123.611 120.400 0.047 0.000 2.697 499 D HA -0.205 4.587 4.640 0.253 0.000 0.238 499 D C 0.717 177.039 176.300 0.036 0.000 1.152 499 D CA 2.019 56.041 54.000 0.037 0.000 0.666 499 D CB -1.324 39.498 40.800 0.037 0.000 1.037 499 D HN 1.165 nan 8.370 nan 0.000 0.423 500 G N -0.666 108.152 108.800 0.030 0.000 2.189 500 G HA2 -0.350 3.762 3.960 0.253 0.000 0.267 500 G HA3 -0.350 3.762 3.960 0.253 0.000 0.267 500 G C 0.040 174.947 174.900 0.012 0.000 0.975 500 G CA 0.652 45.763 45.100 0.018 0.000 0.644 500 G HN 0.464 nan 8.290 nan 0.000 0.537 501 E N 0.744 120.968 120.200 0.039 0.000 2.175 501 E HA 0.560 5.062 4.350 0.253 0.000 0.278 501 E C -0.398 176.209 176.600 0.012 0.000 0.969 501 E CA -0.067 56.348 56.400 0.025 0.000 0.796 501 E CB 1.625 31.422 29.700 0.161 0.000 1.104 501 E HN 0.155 nan 8.360 nan 0.000 0.395 502 T N 2.659 117.112 114.554 -0.168 0.000 2.861 502 T HA 0.497 4.999 4.350 0.253 0.000 0.287 502 T C -1.017 173.448 174.700 -0.392 0.000 1.003 502 T CA -0.548 61.477 62.100 -0.125 0.000 0.977 502 T CB 0.512 69.336 68.868 -0.072 0.000 0.996 502 T HN 0.216 nan 8.240 nan 0.000 0.448 503 Y N 1.450 121.760 120.300 0.016 0.000 2.485 503 Y HA 0.722 5.425 4.550 0.255 0.000 0.345 503 Y C -0.425 175.470 175.900 -0.009 0.000 0.998 503 Y CA -1.317 56.789 58.100 0.011 0.000 1.059 503 Y CB 1.596 40.052 38.460 -0.007 0.000 1.234 503 Y HN 0.454 nan 8.280 nan 0.000 0.461 504 L N 2.936 124.237 121.223 0.130 0.000 2.322 504 L HA 0.810 5.302 4.340 0.253 0.000 0.281 504 L C -1.476 175.401 176.870 0.012 0.000 1.014 504 L CA -0.649 54.227 54.840 0.060 0.000 0.815 504 L CB 1.449 43.578 42.059 0.117 0.000 1.247 504 L HN 0.440 nan 8.230 nan 0.000 0.421 505 V N 5.670 125.401 119.914 -0.306 0.000 2.448 505 V HA 0.648 4.920 4.120 0.253 0.000 0.295 505 V C -0.738 175.077 176.094 -0.466 0.000 1.025 505 V CA -0.568 61.438 62.300 -0.491 0.000 0.859 505 V CB 1.941 33.086 31.823 -1.130 0.000 0.988 505 V HN 0.549 nan 8.190 nan 0.000 0.431 506 V N 5.422 125.217 119.914 -0.198 0.000 2.525 506 V HA 0.558 4.829 4.120 0.253 0.000 0.299 506 V C -0.667 175.389 176.094 -0.063 0.000 1.034 506 V CA -0.583 61.584 62.300 -0.222 0.000 0.863 506 V CB 2.070 33.771 31.823 -0.203 0.000 0.999 506 V HN 0.569 nan 8.190 nan 0.000 0.423 507 V N 3.581 123.494 119.914 -0.002 0.000 2.482 507 V HA 0.428 4.700 4.120 0.253 0.000 0.295 507 V C -0.169 176.032 176.094 0.179 0.000 1.026 507 V CA -0.754 61.628 62.300 0.138 0.000 0.856 507 V CB 1.888 33.902 31.823 0.318 0.000 1.001 507 V HN 0.859 nan 8.190 nan 0.000 0.424 508 N N 3.239 121.963 118.700 0.041 0.000 2.420 508 N HA 0.258 5.150 4.740 0.253 0.000 0.262 508 N C -0.046 175.275 175.510 -0.315 0.000 1.144 508 N CA -0.141 52.868 53.050 -0.069 0.000 0.952 508 N CB 0.592 39.009 38.487 -0.117 0.000 1.081 508 N HN 0.496 nan 8.380 nan 0.000 0.480 509 F N 1.909 121.526 119.950 -0.556 0.000 2.693 509 F HA 0.276 4.952 4.527 0.248 0.000 0.303 509 F C 0.522 175.522 175.800 -1.333 0.000 1.097 509 F CA 0.020 57.394 58.000 -1.042 0.000 1.330 509 F CB 0.297 38.991 39.000 -0.511 0.000 1.067 509 F HN 0.167 nan 8.300 nan 0.000 0.565 510 K N 0.115 119.994 120.400 -0.868 0.000 2.164 510 K HA 0.554 5.026 4.320 0.253 0.000 0.258 510 K C 0.286 176.355 176.600 -0.885 0.000 0.951 510 K CA -0.411 55.460 56.287 -0.693 0.000 0.844 510 K CB 1.535 33.823 32.500 -0.353 0.000 1.099 510 K HN -0.112 nan 8.250 nan 0.000 0.435 511 A N 2.784 125.163 122.820 -0.735 0.000 2.728 511 A HA 0.100 4.572 4.320 0.253 0.000 0.258 511 A C -0.283 177.037 177.584 -0.440 0.000 1.454 511 A CA 0.176 51.703 52.037 -0.851 0.000 1.146 511 A CB -0.372 18.019 19.000 -1.015 0.000 0.985 511 A HN 0.670 nan 8.150 nan 0.000 0.603 512 E N -0.304 119.717 120.200 -0.298 0.000 2.412 512 E HA 0.331 4.833 4.350 0.253 0.000 0.279 512 E C -3.116 173.431 176.600 -0.088 0.000 0.984 512 E CA -2.398 53.932 56.400 -0.117 0.000 0.788 512 E CB 1.673 31.319 29.700 -0.089 0.000 1.277 512 E HN 0.028 nan 8.360 nan 0.000 0.455 513 P HA 0.162 nan 4.420 nan 0.000 0.271 513 P C -0.787 176.502 177.300 -0.018 0.000 1.216 513 P CA -0.156 62.941 63.100 -0.005 0.000 0.776 513 P CB 0.623 32.336 31.700 0.022 0.000 0.881 514 R N 1.013 121.509 120.500 -0.008 0.000 2.817 514 R HA 0.667 5.159 4.340 0.253 0.000 0.268 514 R C -0.648 175.673 176.300 0.035 0.000 1.027 514 R CA -0.756 55.346 56.100 0.003 0.000 0.928 514 R CB 1.808 32.099 30.300 -0.015 0.000 1.228 514 R HN 0.340 nan 8.270 nan 0.000 0.469 515 S N 0.400 116.131 115.700 0.051 0.000 2.600 515 S HA 0.706 5.327 4.470 0.253 0.000 0.300 515 S C -1.485 173.205 174.600 0.150 0.000 1.087 515 S CA -0.502 57.741 58.200 0.071 0.000 0.965 515 S CB 1.479 64.695 63.200 0.028 0.000 1.089 515 S HN 0.402 nan 8.310 nan 0.000 0.496 516 F N 1.719 121.650 119.950 -0.032 0.000 2.562 516 F HA 0.465 5.145 4.527 0.255 0.000 0.319 516 F C -0.643 175.122 175.800 -0.057 0.000 1.154 516 F CA -0.306 57.671 58.000 -0.038 0.000 0.931 516 F CB 1.277 40.256 39.000 -0.036 0.000 1.198 516 F HN 0.424 nan 8.300 nan 0.000 0.444 517 T N 7.173 121.252 114.554 -0.792 0.000 2.744 517 T HA 0.502 5.004 4.350 0.253 0.000 0.291 517 T C 0.189 174.224 174.700 -1.109 0.000 0.957 517 T CA -0.502 61.177 62.100 -0.701 0.000 1.002 517 T CB 0.653 69.296 68.868 -0.375 0.000 0.919 517 T HN 0.443 nan 8.240 nan 0.000 0.468 518 L N 4.172 124.916 121.223 -0.798 0.000 2.473 518 L HA 0.286 4.778 4.340 0.253 0.000 0.268 518 L C -1.940 174.707 176.870 -0.372 0.000 1.215 518 L CA -2.066 52.429 54.840 -0.575 0.000 0.823 518 L CB -0.528 41.340 42.059 -0.320 0.000 1.099 518 L HN 0.306 nan 8.230 nan 0.000 0.483 519 P HA -0.060 nan 4.420 nan 0.000 0.264 519 P C -1.021 176.170 177.300 -0.182 0.000 1.183 519 P CA -0.123 62.886 63.100 -0.152 0.000 0.763 519 P CB 0.178 31.829 31.700 -0.082 0.000 0.807 520 D N 2.174 122.487 120.400 -0.145 0.000 2.458 520 D HA 0.175 4.967 4.640 0.253 0.000 0.243 520 D C 1.264 177.490 176.300 -0.123 0.000 1.146 520 D CA 0.397 54.315 54.000 -0.137 0.000 0.877 520 D CB 0.008 40.757 40.800 -0.086 0.000 1.176 520 D HN 0.677 nan 8.370 nan 0.000 0.461 521 G N 1.837 110.549 108.800 -0.148 0.000 2.218 521 G HA2 -0.240 3.871 3.960 0.253 0.000 0.216 521 G HA3 -0.240 3.871 3.960 0.253 0.000 0.216 521 G C 0.186 174.987 174.900 -0.163 0.000 0.994 521 G CA 0.099 45.153 45.100 -0.076 0.000 0.637 521 G HN 0.668 nan 8.290 nan 0.000 0.505 522 M N 1.765 121.156 119.600 -0.347 0.000 2.300 522 M HA 0.667 5.299 4.480 0.253 0.000 0.348 522 M C -0.662 175.229 176.300 -0.682 0.000 1.151 522 M CA -0.620 54.481 55.300 -0.331 0.000 1.046 522 M CB 0.920 33.402 32.600 -0.197 0.000 1.647 522 M HN 0.230 nan 8.290 nan 0.000 0.451 523 H N 4.208 123.243 119.070 -0.059 0.000 2.930 523 H HA 0.391 5.099 4.556 0.253 0.000 0.371 523 H C -0.808 174.485 175.328 -0.059 0.000 1.169 523 H CA -0.764 55.246 56.048 -0.063 0.000 1.157 523 H CB 1.760 31.491 29.762 -0.052 0.000 1.789 523 H HN 0.563 nan 8.280 nan 0.000 0.547 524 I N 1.351 121.940 120.570 0.032 0.000 2.692 524 I HA -0.023 4.299 4.170 0.253 0.000 0.284 524 I C 1.301 177.443 176.117 0.042 0.000 1.159 524 I CA 0.501 61.804 61.300 0.006 0.000 1.423 524 I CB 0.755 38.731 38.000 -0.040 0.000 1.380 524 I HN 0.777 nan 8.210 nan 0.000 0.580 525 A N 4.460 127.304 122.820 0.039 0.000 1.999 525 A HA 0.522 4.994 4.320 0.253 0.000 0.200 525 A C 0.827 178.440 177.584 0.048 0.000 1.363 525 A CA 0.909 52.963 52.037 0.028 0.000 0.844 525 A CB 0.156 19.152 19.000 -0.006 0.000 0.954 525 A HN 0.778 nan 8.150 nan 0.000 0.481 526 E N -1.627 118.622 120.200 0.082 0.000 2.430 526 E HA 0.590 5.091 4.350 0.253 0.000 0.279 526 E C -1.101 175.608 176.600 0.182 0.000 1.003 526 E CA -0.215 56.247 56.400 0.104 0.000 0.801 526 E CB 0.813 30.559 29.700 0.076 0.000 1.313 526 E HN 0.109 nan 8.360 nan 0.000 0.459 527 T N 2.021 116.672 114.554 0.163 0.000 2.772 527 T HA 0.411 4.912 4.350 0.253 0.000 0.288 527 T C 0.596 175.313 174.700 0.029 0.000 0.994 527 T CA -0.297 61.894 62.100 0.152 0.000 0.951 527 T CB 0.729 69.713 68.868 0.193 0.000 0.933 527 T HN 0.421 nan 8.240 nan 0.000 0.447 528 L N 3.681 124.872 121.223 -0.053 0.000 2.127 528 L HA 0.511 5.003 4.340 0.253 0.000 0.203 528 L C 0.643 177.465 176.870 -0.080 0.000 1.080 528 L CA 1.103 55.917 54.840 -0.044 0.000 0.768 528 L CB -0.020 42.016 42.059 -0.038 0.000 0.924 528 L HN 0.613 nan 8.230 nan 0.000 0.444 529 I N -1.930 118.550 120.570 -0.150 0.000 2.793 529 I HA 0.225 4.547 4.170 0.253 0.000 0.295 529 I C -1.716 174.355 176.117 -0.076 0.000 1.610 529 I CA -0.472 60.781 61.300 -0.078 0.000 0.986 529 I CB 1.931 39.870 38.000 -0.103 0.000 1.402 529 I HN -0.026 nan 8.210 nan 0.000 0.500 530 E N 3.183 123.435 120.200 0.087 0.000 2.383 530 E HA 0.537 5.038 4.350 0.253 0.000 0.275 530 E C -1.596 175.110 176.600 0.177 0.000 0.918 530 E CA -0.852 55.613 56.400 0.109 0.000 0.764 530 E CB 2.390 32.141 29.700 0.085 0.000 1.252 530 E HN 0.570 nan 8.360 nan 0.000 0.449 531 S N -0.309 115.401 115.700 0.017 0.000 2.536 531 S HA 0.463 5.085 4.470 0.253 0.000 0.298 531 S C 0.031 174.562 174.600 -0.114 0.000 1.083 531 S CA -0.540 57.488 58.200 -0.287 0.000 0.995 531 S CB 1.618 64.253 63.200 -0.941 0.000 1.058 531 S HN 0.539 nan 8.310 nan 0.000 0.488 532 S N 0.007 115.651 115.700 -0.092 0.000 3.533 532 S HA -0.151 4.471 4.470 0.253 0.000 0.347 532 S C 0.101 174.729 174.600 0.048 0.000 1.101 532 S CA 1.061 59.262 58.200 0.002 0.000 1.009 532 S CB -1.954 61.274 63.200 0.048 0.000 0.916 532 S HN 1.215 nan 8.310 nan 0.000 0.496 533 S N 0.979 116.707 115.700 0.047 0.000 2.472 533 S HA 0.632 5.254 4.470 0.253 0.000 0.303 533 S C -0.930 173.709 174.600 0.065 0.000 1.099 533 S CA -1.328 56.915 58.200 0.071 0.000 1.077 533 S CB 1.430 64.687 63.200 0.094 0.000 1.031 533 S HN 0.139 nan 8.310 nan 0.000 0.487 534 P HA 0.328 nan 4.420 nan 0.000 0.230 534 P C -0.208 177.126 177.300 0.057 0.000 1.168 534 P CA 0.200 63.333 63.100 0.056 0.000 0.793 534 P CB 0.243 31.974 31.700 0.052 0.000 0.851 535 A N -0.683 122.177 122.820 0.067 0.000 2.565 535 A HA 0.615 5.087 4.320 0.253 0.000 0.298 535 A C -0.750 176.887 177.584 0.089 0.000 1.062 535 A CA -0.394 51.684 52.037 0.069 0.000 0.723 535 A CB 0.831 19.865 19.000 0.055 0.000 1.282 535 A HN 0.179 nan 8.150 nan 0.000 0.400 536 A N 2.881 125.760 122.820 0.099 0.000 2.366 536 A HA 0.746 5.218 4.320 0.253 0.000 0.249 536 A C -1.761 175.889 177.584 0.109 0.000 1.084 536 A CA -0.897 51.223 52.037 0.138 0.000 0.794 536 A CB -0.550 18.532 19.000 0.138 0.000 1.034 536 A HN 0.705 nan 8.150 nan 0.000 0.491 537 P HA 0.388 nan 4.420 nan 0.000 0.274 537 P C -0.395 176.934 177.300 0.048 0.000 1.246 537 P CA -0.084 63.045 63.100 0.048 0.000 0.795 537 P CB 0.691 32.377 31.700 -0.022 0.000 1.006 538 A N 1.079 123.915 122.820 0.027 0.000 2.388 538 A HA 0.503 4.975 4.320 0.253 0.000 0.257 538 A C 0.582 178.180 177.584 0.023 0.000 1.095 538 A CA -0.295 51.757 52.037 0.025 0.000 0.791 538 A CB -0.401 18.608 19.000 0.014 0.000 1.029 538 A HN 0.652 nan 8.150 nan 0.000 0.489 539 A N 1.243 124.077 122.820 0.025 0.000 2.548 539 A HA 0.473 4.945 4.320 0.253 0.000 0.247 539 A C 1.537 179.127 177.584 0.009 0.000 1.067 539 A CA 0.827 52.878 52.037 0.022 0.000 0.757 539 A CB -0.790 18.221 19.000 0.018 0.000 0.996 539 A HN 2.731 nan 8.150 nan 0.000 0.504 540 G N 0.883 109.695 108.800 0.021 0.000 2.176 540 G HA2 0.174 4.286 3.960 0.253 0.000 0.232 540 G HA3 0.174 4.286 3.960 0.253 0.000 0.232 540 G C 0.603 175.549 174.900 0.076 0.000 0.986 540 G CA 0.299 45.407 45.100 0.013 0.000 0.643 540 G HN 2.239 nan 8.290 nan 0.000 0.522 541 A N 0.173 123.022 122.820 0.049 0.000 2.540 541 A HA 0.665 5.137 4.320 0.253 0.000 0.239 541 A C 1.461 179.078 177.584 0.054 0.000 1.061 541 A CA 1.337 53.392 52.037 0.030 0.000 0.758 541 A CB 0.565 19.551 19.000 -0.024 0.000 0.991 541 A HN 1.852 nan 8.150 nan 0.000 0.502 542 A N 1.751 124.591 122.820 0.033 0.000 2.390 542 A HA 0.524 4.996 4.320 0.253 0.000 0.232 542 A C 0.847 178.334 177.584 -0.162 0.000 1.233 542 A CA 0.839 52.839 52.037 -0.061 0.000 0.907 542 A CB -0.301 18.704 19.000 0.009 0.000 0.967 542 A HN 1.926 nan 8.150 nan 0.000 0.512 543 S N -1.326 114.297 115.700 -0.128 0.000 2.615 543 S HA 0.776 5.397 4.470 0.253 0.000 0.269 543 S C -1.323 173.226 174.600 -0.086 0.000 1.161 543 S CA -0.710 57.396 58.200 -0.158 0.000 0.817 543 S CB 0.957 64.073 63.200 -0.139 0.000 1.131 543 S HN 0.228 nan 8.310 nan 0.000 0.467 544 L N 0.985 122.188 121.223 -0.033 0.000 2.401 544 L HA 0.643 5.135 4.340 0.253 0.000 0.266 544 L C -0.880 176.019 176.870 0.049 0.000 0.991 544 L CA -0.783 54.066 54.840 0.016 0.000 0.818 544 L CB 2.148 44.237 42.059 0.051 0.000 1.321 544 L HN 0.637 nan 8.230 nan 0.000 0.413 545 E N 3.571 123.794 120.200 0.040 0.000 2.197 545 E HA 0.582 5.084 4.350 0.253 0.000 0.281 545 E C -1.031 175.605 176.600 0.060 0.000 0.995 545 E CA -0.350 56.077 56.400 0.044 0.000 0.808 545 E CB 2.019 31.739 29.700 0.034 0.000 1.093 545 E HN 0.370 nan 8.360 nan 0.000 0.394 546 L N 2.749 124.008 121.223 0.059 0.000 2.362 546 L HA 0.322 4.814 4.340 0.253 0.000 0.275 546 L C 0.435 177.332 176.870 0.046 0.000 0.998 546 L CA -1.055 53.820 54.840 0.059 0.000 0.820 546 L CB 1.537 43.628 42.059 0.052 0.000 1.270 546 L HN 0.152 nan 8.230 nan 0.000 0.415 547 Q N 2.282 122.119 119.800 0.062 0.000 2.382 547 Q HA 0.331 4.823 4.340 0.253 0.000 0.229 547 Q C -2.282 173.755 176.000 0.062 0.000 1.006 547 Q CA -1.977 53.872 55.803 0.076 0.000 0.916 547 Q CB 0.499 29.299 28.738 0.103 0.000 1.235 547 Q HN 0.250 nan 8.270 nan 0.000 0.512 548 P HA -0.119 nan 4.420 nan 0.000 0.262 548 P C -0.600 176.770 177.300 0.117 0.000 1.182 548 P CA 0.566 63.661 63.100 -0.010 0.000 0.761 548 P CB 0.064 31.813 31.700 0.082 0.000 0.795 549 W N -0.233 120.988 121.300 -0.132 0.000 4.233 549 W HA -0.242 4.569 4.660 0.253 0.000 0.328 549 W C 0.665 177.131 176.519 -0.088 0.000 1.212 549 W CA 0.332 57.595 57.345 -0.137 0.000 0.752 549 W CB -1.830 27.555 29.460 -0.125 0.000 2.277 549 W HN 0.438 nan 8.180 nan 0.000 1.465 550 Q N 1.493 121.365 119.800 0.120 0.000 2.352 550 Q HA 0.323 4.815 4.340 0.253 0.000 0.260 550 Q C 0.611 176.657 176.000 0.077 0.000 0.976 550 Q CA 0.838 56.695 55.803 0.090 0.000 0.881 550 Q CB 0.919 29.706 28.738 0.083 0.000 1.235 550 Q HN 0.144 nan 8.270 nan 0.000 0.419 551 S N 1.861 117.599 115.700 0.064 0.000 2.570 551 S HA 0.943 5.565 4.470 0.253 0.000 0.286 551 S C -0.619 174.026 174.600 0.074 0.000 1.099 551 S CA -0.244 58.001 58.200 0.075 0.000 0.913 551 S CB 2.086 65.338 63.200 0.087 0.000 1.085 551 S HN 0.819 nan 8.310 nan 0.000 0.480 552 G N 0.777 109.588 108.800 0.019 0.000 2.732 552 G HA2 0.616 4.728 3.960 0.253 0.000 0.296 552 G HA3 0.616 4.728 3.960 0.253 0.000 0.296 552 G C -1.742 172.875 174.900 -0.471 0.000 1.448 552 G CA -0.785 44.185 45.100 -0.215 0.000 0.911 552 G HN 0.819 nan 8.290 nan 0.000 0.528 553 I N 1.040 121.183 120.570 -0.712 0.000 2.436 553 I HA 0.491 4.813 4.170 0.253 0.000 0.289 553 I C -1.147 174.564 176.117 -0.677 0.000 1.010 553 I CA -0.818 60.185 61.300 -0.495 0.000 1.098 553 I CB 1.849 39.701 38.000 -0.247 0.000 1.266 553 I HN 0.433 nan 8.210 nan 0.000 0.434 554 Y N 3.896 124.231 120.300 0.058 0.000 2.545 554 Y HA 0.477 5.179 4.550 0.253 0.000 0.348 554 Y C -0.242 175.689 175.900 0.052 0.000 1.002 554 Y CA -1.158 56.980 58.100 0.063 0.000 1.039 554 Y CB 1.576 40.050 38.460 0.024 0.000 1.271 554 Y HN 0.364 nan 8.280 nan 0.000 0.467 555 K N 2.457 122.929 120.400 0.121 0.000 2.183 555 K HA 0.676 5.148 4.320 0.253 0.000 0.274 555 K C -0.762 175.774 176.600 -0.107 0.000 1.009 555 K CA -0.597 55.550 56.287 -0.235 0.000 0.888 555 K CB 0.870 33.227 32.500 -0.239 0.000 1.078 555 K HN 0.643 nan 8.250 nan 0.000 0.459 556 V N 0.666 120.482 119.914 -0.163 0.000 3.177 556 V HA 0.683 4.955 4.120 0.253 0.000 0.319 556 V C -0.796 175.250 176.094 -0.079 0.000 1.125 556 V CA -0.684 61.571 62.300 -0.074 0.000 1.029 556 V CB 1.483 33.273 31.823 -0.056 0.000 1.119 556 V HN 0.988 nan 8.190 nan 0.000 0.452 557 K N 0.000 120.386 120.400 -0.023 0.000 2.780 557 K HA 0.000 4.472 4.320 0.253 0.000 0.191 557 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 557 K CB 0.000 32.506 32.500 0.010 0.000 1.064 557 K HN 0.000 nan 8.250 nan 0.000 0.543