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 2pwf_1_C 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 KGVSGMRFAT DATA SEQUENCE VATYSKTPGF PDLTPEQMKN FAEAYTQGPN LHRYLQEMHE KVFDHYDAVT DATA SEQUENCE AGEIFGAPLN QVPLFIDSRR KELDMAFTFD LIRYDRALDR WHTIPRTLAD DATA SEQUENCE FRQTIDKVDA IAGEYGWNTF FLGNHDNPRA VSHFGDDRPQ WREASAKALA DATA SEQUENCE TVTLTQRGTP FIFQGDELGM TNYPFKTLQD FDDIEVKGFF QDYVETGKAT DATA SEQUENCE AEELLTNVAL TSRDNARTPF QWDDSANAGF TTGKPWLKVN PNYTEINAAR DATA SEQUENCE EIGDPKSVYS FYRNLISIRH ETPALSTGSY RDIDPSNADV YAYTRSQDGE DATA SEQUENCE TYLVVVNFKA EPRSFTLPDG MHIAETLIES SSPAAPAAGA ASLELQPWQS DATA SEQUENCE GIYKVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.271 177.300 -0.049 0.000 1.155 2 P CA 0.000 63.085 63.100 -0.026 0.000 0.800 2 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 3 G N 1.076 109.849 108.800 -0.044 0.000 2.225 3 G HA2 0.435 4.395 3.960 -0.001 0.000 0.245 3 G HA3 0.435 4.395 3.960 -0.001 0.000 0.245 3 G C 0.330 175.161 174.900 -0.114 0.000 1.249 3 G CA 0.284 45.346 45.100 -0.062 0.000 0.919 3 G HN 0.741 nan 8.290 nan 0.000 0.486 4 A N 4.540 127.261 122.820 -0.165 0.000 2.407 4 A HA 0.581 4.901 4.320 -0.001 0.000 0.248 4 A C -1.430 175.933 177.584 -0.368 0.000 1.082 4 A CA -0.929 50.928 52.037 -0.299 0.000 0.785 4 A CB 0.038 18.837 19.000 -0.334 0.000 1.020 4 A HN 0.624 nan 8.150 nan 0.000 0.489 5 P HA -0.035 nan 4.420 nan 0.000 0.268 5 P C 1.069 177.973 177.300 -0.660 0.000 1.208 5 P CA -0.293 62.346 63.100 -0.769 0.000 0.777 5 P CB 0.288 30.991 31.700 -1.662 0.000 0.875 6 W N 3.582 124.689 121.300 -0.322 0.000 2.342 6 W HA -0.149 4.510 4.660 -0.001 0.000 0.297 6 W C 1.423 177.934 176.519 -0.014 0.000 1.213 6 W CA 1.039 58.317 57.345 -0.112 0.000 1.251 6 W CB -1.553 27.925 29.460 0.029 0.000 1.136 6 W HN 0.507 nan 8.180 nan 0.000 0.526 7 W N 1.719 122.419 121.300 -0.999 0.000 2.421 7 W HA -0.012 4.647 4.660 -0.001 0.000 0.270 7 W C 1.577 177.945 176.519 -0.252 0.000 1.233 7 W CA 0.910 57.748 57.345 -0.845 0.000 1.226 7 W CB -1.374 27.422 29.460 -1.107 0.000 1.121 7 W HN -0.006 nan 8.180 nan 0.000 0.579 8 K N 1.184 121.263 120.400 -0.536 0.000 2.217 8 K HA -0.089 4.231 4.320 -0.001 0.000 0.202 8 K C 2.044 178.622 176.600 -0.036 0.000 1.051 8 K CA 1.794 57.762 56.287 -0.532 0.000 0.952 8 K CB -0.171 31.538 32.500 -1.318 0.000 0.736 8 K HN 0.122 nan 8.250 nan 0.000 0.453 9 S N -0.652 115.043 115.700 -0.008 0.000 2.554 9 S HA 0.320 4.789 4.470 -0.001 0.000 0.226 9 S C 0.411 175.163 174.600 0.254 0.000 0.980 9 S CA -0.705 57.571 58.200 0.127 0.000 0.939 9 S CB 0.545 63.783 63.200 0.063 0.000 0.832 9 S HN 0.159 nan 8.310 nan 0.000 0.486 10 A N 1.058 124.073 122.820 0.325 0.000 2.286 10 A HA 0.734 5.053 4.320 -0.001 0.000 0.286 10 A C -0.318 177.499 177.584 0.388 0.000 1.097 10 A CA -0.560 51.713 52.037 0.392 0.000 0.821 10 A CB 0.893 20.180 19.000 0.479 0.000 1.076 10 A HN 0.402 nan 8.150 nan 0.000 0.490 11 V N 1.939 122.040 119.914 0.312 0.000 2.378 11 V HA 0.387 4.506 4.120 -0.001 0.000 0.288 11 V C -0.935 175.275 176.094 0.193 0.000 1.016 11 V CA -0.118 62.334 62.300 0.254 0.000 0.840 11 V CB 0.549 32.453 31.823 0.134 0.000 0.994 11 V HN 0.705 nan 8.190 nan 0.000 0.431 12 F N 3.986 123.894 119.950 -0.071 0.000 2.403 12 F HA 0.576 5.103 4.527 -0.001 0.000 0.326 12 F C -0.280 175.554 175.800 0.057 0.000 1.081 12 F CA -0.483 57.407 58.000 -0.184 0.000 1.041 12 F CB 1.280 39.665 39.000 -1.025 0.000 1.234 12 F HN 0.443 nan 8.300 nan 0.000 0.503 13 Y N 1.885 122.306 120.300 0.202 0.000 2.406 13 Y HA 0.306 4.855 4.550 -0.001 0.000 0.340 13 Y C -0.751 175.282 175.900 0.220 0.000 0.975 13 Y CA -0.861 57.352 58.100 0.189 0.000 1.056 13 Y CB 1.375 39.880 38.460 0.073 0.000 1.210 13 Y HN 0.560 nan 8.280 nan 0.000 0.448 14 Q N 5.272 125.116 119.800 0.074 0.000 2.278 14 Q HA 0.629 4.968 4.340 -0.001 0.000 0.257 14 Q C -1.841 173.989 176.000 -0.283 0.000 0.928 14 Q CA -0.720 55.071 55.803 -0.021 0.000 0.932 14 Q CB 1.319 30.049 28.738 -0.013 0.000 1.221 14 Q HN 0.618 nan 8.270 nan 0.000 0.434 15 V N 4.983 124.746 119.914 -0.252 0.000 2.417 15 V HA 0.181 4.301 4.120 -0.001 0.000 0.291 15 V C -1.043 174.912 176.094 -0.232 0.000 1.024 15 V CA -0.744 61.354 62.300 -0.336 0.000 0.861 15 V CB 1.109 32.661 31.823 -0.452 0.000 0.985 15 V HN 0.722 nan 8.190 nan 0.000 0.436 16 Y N 8.438 128.608 120.300 -0.217 0.000 2.700 16 Y HA 0.388 4.938 4.550 -0.001 0.000 0.333 16 Y C -1.810 174.047 175.900 -0.072 0.000 1.036 16 Y CA -2.634 55.410 58.100 -0.093 0.000 1.287 16 Y CB 1.393 39.940 38.460 0.146 0.000 1.132 16 Y HN 0.521 nan 8.280 nan 0.000 0.510 17 P HA -0.286 nan 4.420 nan 0.000 0.216 17 P C 1.498 178.549 177.300 -0.415 0.000 1.154 17 P CA 1.904 64.691 63.100 -0.522 0.000 0.865 17 P CB 0.151 31.171 31.700 -1.133 0.000 0.789 18 R N -0.376 119.833 120.500 -0.485 0.000 2.170 18 R HA -0.081 4.258 4.340 -0.001 0.000 0.242 18 R C 0.861 177.308 176.300 0.244 0.000 1.145 18 R CA 1.729 57.711 56.100 -0.197 0.000 0.984 18 R CB -0.315 29.704 30.300 -0.469 0.000 0.869 18 R HN 0.117 nan 8.270 nan 0.000 0.455 19 S N -0.716 115.222 115.700 0.397 0.000 2.650 19 S HA 0.130 4.599 4.470 -0.001 0.000 0.240 19 S C 0.096 174.931 174.600 0.392 0.000 1.007 19 S CA -0.669 57.793 58.200 0.437 0.000 0.984 19 S CB 0.276 63.804 63.200 0.547 0.000 0.910 19 S HN 0.245 nan 8.310 nan 0.000 0.509 20 F N 2.650 122.809 119.950 0.349 0.000 2.208 20 F HA 0.501 5.027 4.527 -0.001 0.000 0.282 20 F C 0.436 176.647 175.800 0.685 0.000 1.071 20 F CA 0.702 58.925 58.000 0.372 0.000 1.228 20 F CB 0.352 39.459 39.000 0.178 0.000 1.088 20 F HN -0.056 nan 8.300 nan 0.000 0.512 21 K N 0.726 121.427 120.400 0.501 0.000 2.619 21 K HA 0.209 4.529 4.320 -0.001 0.000 0.251 21 K C -2.093 174.454 176.600 -0.088 0.000 0.987 21 K CA -0.499 55.882 56.287 0.156 0.000 0.844 21 K CB 0.922 33.294 32.500 -0.214 0.000 1.237 21 K HN 0.020 nan 8.250 nan 0.000 0.447 22 D N 1.866 121.991 120.400 -0.458 0.000 2.225 22 D HA 0.235 4.875 4.640 -0.001 0.000 0.248 22 D C 0.213 176.333 176.300 -0.301 0.000 1.096 22 D CA -0.161 53.579 54.000 -0.432 0.000 0.863 22 D CB 1.447 41.813 40.800 -0.723 0.000 1.156 22 D HN 0.599 nan 8.370 nan 0.000 0.450 23 T N -0.059 114.382 114.554 -0.188 0.000 3.084 23 T HA 0.093 4.443 4.350 -0.001 0.000 0.270 23 T C 0.657 175.290 174.700 -0.110 0.000 1.008 23 T CA -0.467 61.544 62.100 -0.149 0.000 0.900 23 T CB -0.204 68.598 68.868 -0.111 0.000 1.084 23 T HN 0.398 nan 8.240 nan 0.000 0.538 24 N N 0.617 119.254 118.700 -0.105 0.000 2.240 24 N HA 0.228 4.968 4.740 -0.001 0.000 0.240 24 N C 1.326 176.795 175.510 -0.069 0.000 1.277 24 N CA 0.231 53.238 53.050 -0.071 0.000 0.873 24 N CB 0.141 38.602 38.487 -0.043 0.000 1.222 24 N HN 0.449 nan 8.380 nan 0.000 0.507 25 G N 1.932 110.674 108.800 -0.097 0.000 2.175 25 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.265 25 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.265 25 G C 0.366 175.239 174.900 -0.045 0.000 0.979 25 G CA 0.748 45.802 45.100 -0.077 0.000 0.663 25 G HN 0.642 nan 8.290 nan 0.000 0.533 26 D N -0.343 120.035 120.400 -0.036 0.000 2.340 26 D HA 0.355 4.995 4.640 -0.001 0.000 0.220 26 D C 1.830 178.164 176.300 0.056 0.000 1.039 26 D CA 0.666 54.670 54.000 0.007 0.000 0.866 26 D CB -0.606 40.198 40.800 0.007 0.000 0.913 26 D HN 1.548 nan 8.370 nan 0.000 0.523 27 G N 0.168 108.995 108.800 0.045 0.000 2.176 27 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.253 27 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.253 27 G C 0.102 175.249 174.900 0.413 0.000 0.979 27 G CA 0.282 45.500 45.100 0.196 0.000 0.641 27 G HN 0.445 nan 8.290 nan 0.000 0.530 28 I N 1.241 121.948 120.570 0.228 0.000 2.465 28 I HA 0.561 4.730 4.170 -0.001 0.000 0.291 28 I C 1.157 177.374 176.117 0.166 0.000 1.014 28 I CA -0.693 60.770 61.300 0.272 0.000 1.093 28 I CB 1.849 39.898 38.000 0.081 0.000 1.267 28 I HN 0.134 nan 8.210 nan 0.000 0.431 29 G N 3.645 112.637 108.800 0.319 0.000 2.614 29 G HA2 0.388 4.348 3.960 -0.001 0.000 0.239 29 G HA3 0.388 4.348 3.960 -0.001 0.000 0.239 29 G C -0.921 173.939 174.900 -0.067 0.000 1.240 29 G CA 0.005 45.198 45.100 0.155 0.000 0.842 29 G HN 0.789 nan 8.290 nan 0.000 0.584 30 D N -1.645 118.683 120.400 -0.120 0.000 2.626 30 D HA 0.380 5.020 4.640 -0.001 0.000 0.278 30 D C 0.291 176.510 176.300 -0.136 0.000 1.211 30 D CA -0.843 53.050 54.000 -0.178 0.000 0.903 30 D CB 0.429 41.215 40.800 -0.022 0.000 1.408 30 D HN 0.135 nan 8.370 nan 0.000 0.454 31 F N 0.247 120.186 119.950 -0.019 0.000 2.134 31 F HA 0.030 4.556 4.527 -0.001 0.000 0.299 31 F C 2.139 177.923 175.800 -0.027 0.000 1.097 31 F CA 1.074 59.062 58.000 -0.019 0.000 1.264 31 F CB -0.547 38.482 39.000 0.048 0.000 1.001 31 F HN 0.320 nan 8.300 nan 0.000 0.479 32 K N -0.335 120.169 120.400 0.174 0.000 2.097 32 K HA -0.104 4.215 4.320 -0.001 0.000 0.206 32 K C 2.436 179.042 176.600 0.010 0.000 1.049 32 K CA 1.135 57.462 56.287 0.065 0.000 0.933 32 K CB -0.840 31.679 32.500 0.031 0.000 0.717 32 K HN 0.351 nan 8.250 nan 0.000 0.442 33 G N 1.624 110.422 108.800 -0.003 0.000 2.421 33 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.216 33 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.216 33 G C 1.421 176.330 174.900 0.014 0.000 1.171 33 G CA 0.604 45.669 45.100 -0.057 0.000 0.775 33 G HN 0.180 nan 8.290 nan 0.000 0.543 34 L N 1.004 122.315 121.223 0.147 0.000 2.046 34 L HA -0.005 4.335 4.340 -0.001 0.000 0.208 34 L C 2.819 179.759 176.870 0.116 0.000 1.077 34 L CA 2.706 57.695 54.840 0.249 0.000 0.747 34 L CB -1.116 41.050 42.059 0.179 0.000 0.896 34 L HN 0.182 nan 8.230 nan 0.000 0.432 35 T N -0.486 114.100 114.554 0.054 0.000 2.720 35 T HA -0.205 4.144 4.350 -0.001 0.000 0.268 35 T C 1.709 176.391 174.700 -0.029 0.000 1.037 35 T CA 1.789 63.885 62.100 -0.008 0.000 1.144 35 T CB -0.257 68.596 68.868 -0.024 0.000 0.864 35 T HN 0.463 nan 8.240 nan 0.000 0.444 36 E N 0.247 120.414 120.200 -0.054 0.000 2.268 36 E HA -0.060 4.290 4.350 -0.001 0.000 0.195 36 E C 1.665 178.188 176.600 -0.128 0.000 0.995 36 E CA 0.622 56.959 56.400 -0.106 0.000 0.836 36 E CB 0.178 29.784 29.700 -0.158 0.000 0.763 36 E HN 0.163 nan 8.360 nan 0.000 0.491 37 K N 0.107 120.453 120.400 -0.091 0.000 2.372 37 K HA 0.136 4.455 4.320 -0.001 0.000 0.200 37 K C 1.587 178.256 176.600 0.114 0.000 1.022 37 K CA -0.022 56.234 56.287 -0.050 0.000 1.125 37 K CB 0.417 32.842 32.500 -0.125 0.000 0.855 37 K HN 0.183 nan 8.250 nan 0.000 0.524 38 L N 0.818 122.071 121.223 0.050 0.000 2.079 38 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 38 L C 1.505 178.388 176.870 0.022 0.000 1.081 38 L CA 1.287 56.140 54.840 0.022 0.000 0.752 38 L CB -0.372 41.672 42.059 -0.026 0.000 0.896 38 L HN 0.109 nan 8.230 nan 0.000 0.433 39 D N -0.845 119.573 120.400 0.031 0.000 2.144 39 D HA -0.233 4.406 4.640 -0.001 0.000 0.199 39 D C 1.876 178.224 176.300 0.081 0.000 0.984 39 D CA 1.163 55.184 54.000 0.035 0.000 0.834 39 D CB -0.185 40.632 40.800 0.029 0.000 0.955 39 D HN 0.344 nan 8.370 nan 0.000 0.465 40 Y N 1.429 121.741 120.300 0.021 0.000 2.145 40 Y HA -0.162 4.387 4.550 -0.001 0.000 0.286 40 Y C 2.110 178.063 175.900 0.088 0.000 1.145 40 Y CA 1.363 59.515 58.100 0.086 0.000 1.148 40 Y CB -0.486 38.059 38.460 0.142 0.000 0.981 40 Y HN -0.078 nan 8.280 nan 0.000 0.507 41 L N -0.013 121.153 121.223 -0.096 0.000 2.056 41 L HA -0.173 4.166 4.340 -0.001 0.000 0.207 41 L C 2.506 179.254 176.870 -0.202 0.000 1.078 41 L CA 1.709 56.373 54.840 -0.293 0.000 0.749 41 L CB -0.608 41.307 42.059 -0.240 0.000 0.901 41 L HN 0.122 nan 8.230 nan 0.000 0.433 42 K N 0.912 121.250 120.400 -0.103 0.000 2.026 42 K HA -0.121 4.198 4.320 -0.001 0.000 0.208 42 K C 1.938 178.506 176.600 -0.055 0.000 1.048 42 K CA 1.683 57.928 56.287 -0.070 0.000 0.929 42 K CB -0.884 31.588 32.500 -0.047 0.000 0.713 42 K HN 0.202 nan 8.250 nan 0.000 0.439 43 G N 0.671 109.448 108.800 -0.039 0.000 2.462 43 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.220 43 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.220 43 G C 1.367 176.262 174.900 -0.008 0.000 1.121 43 G CA 0.979 46.083 45.100 0.006 0.000 0.758 43 G HN 0.364 nan 8.290 nan 0.000 0.559 44 L N 0.487 121.647 121.223 -0.105 0.000 2.217 44 L HA 0.312 4.651 4.340 -0.001 0.000 0.211 44 L C 1.876 178.702 176.870 -0.073 0.000 1.107 44 L CA 1.879 56.632 54.840 -0.145 0.000 0.783 44 L CB -0.101 41.811 42.059 -0.244 0.000 0.919 44 L HN 0.460 nan 8.230 nan 0.000 0.442 45 G N -0.923 107.861 108.800 -0.027 0.000 2.143 45 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.175 45 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.175 45 G C 0.054 175.033 174.900 0.132 0.000 1.004 45 G CA -0.055 45.089 45.100 0.074 0.000 0.671 45 G HN 0.154 nan 8.290 nan 0.000 0.512 46 I N 1.689 122.274 120.570 0.025 0.000 2.556 46 I HA 0.225 4.395 4.170 -0.001 0.000 0.284 46 I C 0.785 176.897 176.117 -0.008 0.000 1.114 46 I CA -0.166 61.150 61.300 0.025 0.000 1.418 46 I CB 0.923 38.888 38.000 -0.058 0.000 1.394 46 I HN 0.077 nan 8.210 nan 0.000 0.552 47 D N 4.396 124.791 120.400 -0.009 0.000 2.338 47 D HA 0.243 4.882 4.640 -0.001 0.000 0.208 47 D C 0.478 176.654 176.300 -0.207 0.000 0.997 47 D CA 0.628 54.582 54.000 -0.077 0.000 0.880 47 D CB 1.072 41.880 40.800 0.012 0.000 0.980 47 D HN 0.612 nan 8.370 nan 0.000 0.509 48 A N 0.384 123.008 122.820 -0.327 0.000 2.589 48 A HA 0.625 4.945 4.320 -0.001 0.000 0.296 48 A C -1.451 176.004 177.584 -0.215 0.000 1.062 48 A CA -0.573 51.203 52.037 -0.435 0.000 0.686 48 A CB 1.347 19.749 19.000 -0.998 0.000 1.282 48 A HN -0.001 nan 8.150 nan 0.000 0.404 49 I N 1.209 121.799 120.570 0.033 0.000 2.433 49 I HA 0.397 4.567 4.170 -0.001 0.000 0.292 49 I C -1.014 175.382 176.117 0.464 0.000 1.001 49 I CA -0.369 61.074 61.300 0.238 0.000 1.119 49 I CB 1.855 39.912 38.000 0.095 0.000 1.289 49 I HN 0.810 nan 8.210 nan 0.000 0.438 50 W N 9.404 130.951 121.300 0.412 0.000 2.314 50 W HA 0.628 5.288 4.660 -0.001 0.000 0.310 50 W C -0.972 175.690 176.519 0.238 0.000 1.075 50 W CA -1.615 55.975 57.345 0.409 0.000 1.253 50 W CB 0.478 30.286 29.460 0.580 0.000 1.238 50 W HN 0.310 nan 8.180 nan 0.000 0.440 51 I N 3.418 124.142 120.570 0.257 0.000 2.437 51 I HA 0.507 4.677 4.170 -0.001 0.000 0.298 51 I C 0.159 176.235 176.117 -0.068 0.000 0.984 51 I CA -0.934 60.332 61.300 -0.057 0.000 1.214 51 I CB 1.176 39.199 38.000 0.038 0.000 1.365 51 I HN 0.374 nan 8.210 nan 0.000 0.469 52 N N 4.540 123.087 118.700 -0.256 0.000 2.317 52 N HA 0.262 5.002 4.740 -0.001 0.000 0.245 52 N C -2.555 172.930 175.510 -0.042 0.000 1.294 52 N CA -0.709 52.261 53.050 -0.134 0.000 0.924 52 N CB -0.164 38.173 38.487 -0.250 0.000 1.186 52 N HN 0.501 nan 8.380 nan 0.000 0.495 53 P HA -0.106 nan 4.420 nan 0.000 0.261 53 P C -0.525 176.716 177.300 -0.098 0.000 1.165 53 P CA 0.892 63.921 63.100 -0.119 0.000 0.759 53 P CB 0.095 31.568 31.700 -0.378 0.000 0.772 54 H N 1.793 120.607 119.070 -0.427 0.000 2.567 54 H HA 0.221 4.777 4.556 -0.001 0.000 0.267 54 H C -0.607 174.439 175.328 -0.471 0.000 1.148 54 H CA -0.413 55.461 56.048 -0.290 0.000 1.031 54 H CB -0.566 29.215 29.762 0.031 0.000 1.691 54 H HN 0.304 nan 8.280 nan 0.000 0.588 55 Y N 1.250 121.249 120.300 -0.502 0.000 2.432 55 Y HA 0.552 5.101 4.550 -0.001 0.000 0.322 55 Y C 0.905 176.618 175.900 -0.313 0.000 1.246 55 Y CA -0.837 57.020 58.100 -0.405 0.000 1.268 55 Y CB 0.686 38.901 38.460 -0.409 0.000 1.276 55 Y HN 0.222 nan 8.280 nan 0.000 0.499 56 A N 1.474 124.244 122.820 -0.083 0.000 2.567 56 A HA 0.369 4.689 4.320 -0.001 0.000 0.240 56 A C 0.294 177.764 177.584 -0.190 0.000 1.053 56 A CA 0.736 52.680 52.037 -0.155 0.000 0.755 56 A CB -0.429 18.481 19.000 -0.151 0.000 0.978 56 A HN 0.622 nan 8.150 nan 0.000 0.507 57 S N 2.477 118.058 115.700 -0.198 0.000 2.535 57 S HA 0.622 5.092 4.470 -0.001 0.000 0.272 57 S C -2.631 171.879 174.600 -0.150 0.000 1.149 57 S CA -0.793 57.302 58.200 -0.175 0.000 0.888 57 S CB 1.622 64.709 63.200 -0.189 0.000 1.110 57 S HN 0.312 nan 8.310 nan 0.000 0.463 58 P HA 0.239 nan 4.420 nan 0.000 0.236 58 P C -0.156 177.096 177.300 -0.081 0.000 1.177 58 P CA 0.341 63.390 63.100 -0.085 0.000 0.773 58 P CB -0.065 31.601 31.700 -0.057 0.000 0.878 59 N N -1.750 116.898 118.700 -0.088 0.000 2.776 59 N HA -0.132 4.607 4.740 -0.001 0.000 0.249 59 N C 0.871 176.365 175.510 -0.027 0.000 1.111 59 N CA 1.414 54.416 53.050 -0.081 0.000 0.711 59 N CB -1.807 36.596 38.487 -0.140 0.000 1.065 59 N HN 0.307 nan 8.380 nan 0.000 0.556 60 T N -4.034 110.523 114.554 0.005 0.000 2.962 60 T HA -0.082 4.268 4.350 -0.001 0.000 0.270 60 T C 0.850 175.577 174.700 0.045 0.000 1.088 60 T CA 1.505 63.619 62.100 0.024 0.000 1.127 60 T CB 0.220 69.110 68.868 0.038 0.000 0.883 60 T HN 0.139 nan 8.240 nan 0.000 0.493 61 D N 1.122 121.579 120.400 0.094 0.000 2.895 61 D HA 0.204 4.844 4.640 -0.001 0.000 0.350 61 D C -0.647 175.786 176.300 0.222 0.000 1.389 61 D CA -0.699 53.398 54.000 0.161 0.000 0.812 61 D CB -1.394 39.580 40.800 0.290 0.000 1.164 61 D HN 0.403 nan 8.370 nan 0.000 0.455 62 N N 0.551 119.309 118.700 0.096 0.000 2.689 62 N HA -0.252 4.488 4.740 -0.001 0.000 0.263 62 N C 0.940 176.438 175.510 -0.020 0.000 0.987 62 N CA 0.543 53.602 53.050 0.014 0.000 0.782 62 N CB -0.558 37.980 38.487 0.085 0.000 0.903 62 N HN 0.543 nan 8.380 nan 0.000 0.547 63 G N -1.125 107.622 108.800 -0.089 0.000 2.284 63 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.216 63 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.216 63 G C 0.340 175.108 174.900 -0.220 0.000 1.009 63 G CA 0.108 45.077 45.100 -0.219 0.000 0.625 63 G HN 0.446 nan 8.290 nan 0.000 0.501 64 Y N 2.884 123.245 120.300 0.101 0.000 2.502 64 Y HA 0.275 4.825 4.550 -0.001 0.000 0.295 64 Y C 0.730 176.742 175.900 0.187 0.000 1.193 64 Y CA 0.677 58.874 58.100 0.162 0.000 1.295 64 Y CB 0.463 39.058 38.460 0.225 0.000 1.059 64 Y HN 0.391 nan 8.280 nan 0.000 0.514 65 D N 0.174 120.684 120.400 0.184 0.000 2.438 65 D HA 0.214 4.854 4.640 -0.001 0.000 0.257 65 D C -0.446 175.842 176.300 -0.020 0.000 1.148 65 D CA -0.131 53.954 54.000 0.141 0.000 0.902 65 D CB 0.378 41.253 40.800 0.125 0.000 1.062 65 D HN 0.141 nan 8.370 nan 0.000 0.518 66 I N 1.528 122.032 120.570 -0.110 0.000 2.352 66 I HA 0.030 4.200 4.170 -0.001 0.000 0.290 66 I C 1.450 177.384 176.117 -0.305 0.000 1.036 66 I CA -0.346 60.765 61.300 -0.315 0.000 1.336 66 I CB 1.433 39.029 38.000 -0.674 0.000 1.407 66 I HN 0.327 nan 8.210 nan 0.000 0.497 67 S N 2.476 118.016 115.700 -0.268 0.000 2.535 67 S HA 0.120 4.590 4.470 -0.001 0.000 0.214 67 S C 0.194 174.502 174.600 -0.487 0.000 0.980 67 S CA -0.217 57.826 58.200 -0.262 0.000 0.907 67 S CB 0.116 63.192 63.200 -0.207 0.000 0.790 67 S HN 0.731 nan 8.310 nan 0.000 0.510 68 D N -0.314 119.811 120.400 -0.458 0.000 2.369 68 D HA 0.171 4.810 4.640 -0.001 0.000 0.212 68 D C -0.765 175.370 176.300 -0.276 0.000 1.326 68 D CA -0.451 53.276 54.000 -0.454 0.000 0.933 68 D CB 0.247 40.847 40.800 -0.333 0.000 1.516 68 D HN 0.014 nan 8.370 nan 0.000 0.557 69 Y N 1.856 122.091 120.300 -0.108 0.000 2.616 69 Y HA 0.079 4.628 4.550 -0.001 0.000 0.296 69 Y C 2.019 178.040 175.900 0.201 0.000 1.154 69 Y CA 0.744 58.823 58.100 -0.034 0.000 1.325 69 Y CB 0.296 38.711 38.460 -0.075 0.000 1.007 69 Y HN 0.187 nan 8.280 nan 0.000 0.542 70 R N -0.161 120.360 120.500 0.035 0.000 2.432 70 R HA 0.132 4.472 4.340 -0.001 0.000 0.260 70 R C -0.323 175.941 176.300 -0.061 0.000 0.935 70 R CA 0.102 56.019 56.100 -0.305 0.000 1.080 70 R CB 0.485 30.230 30.300 -0.925 0.000 1.155 70 R HN 0.090 nan 8.270 nan 0.000 0.531 71 E N 0.998 121.265 120.200 0.112 0.000 2.256 71 E HA 0.283 4.632 4.350 -0.001 0.000 0.267 71 E C -0.415 176.295 176.600 0.183 0.000 0.892 71 E CA -0.883 55.584 56.400 0.112 0.000 0.775 71 E CB 2.775 32.472 29.700 -0.005 0.000 1.207 71 E HN -0.212 nan 8.360 nan 0.000 0.420 72 V N 2.146 122.176 119.914 0.193 0.000 2.881 72 V HA 0.167 4.286 4.120 -0.001 0.000 0.303 72 V C 0.976 177.088 176.094 0.031 0.000 1.070 72 V CA -0.330 62.090 62.300 0.201 0.000 1.074 72 V CB 0.934 32.989 31.823 0.385 0.000 1.012 72 V HN 0.667 nan 8.190 nan 0.000 0.482 73 M N 3.519 123.057 119.600 -0.103 0.000 2.246 73 M HA 0.161 4.641 4.480 -0.001 0.000 0.350 73 M C 1.463 177.620 176.300 -0.238 0.000 1.406 73 M CA 0.188 55.297 55.300 -0.318 0.000 1.089 73 M CB 0.757 32.887 32.600 -0.784 0.000 1.782 73 M HN 0.920 nan 8.290 nan 0.000 0.457 74 K N 3.818 124.105 120.400 -0.188 0.000 2.074 74 K HA -0.213 4.107 4.320 -0.001 0.000 0.209 74 K C 1.338 177.867 176.600 -0.117 0.000 1.048 74 K CA 2.508 58.728 56.287 -0.111 0.000 0.926 74 K CB -1.043 31.396 32.500 -0.101 0.000 0.713 74 K HN 0.871 nan 8.250 nan 0.000 0.444 75 E N -0.749 119.318 120.200 -0.221 0.000 2.153 75 E HA -0.097 4.253 4.350 -0.001 0.000 0.194 75 E C 1.860 178.471 176.600 0.017 0.000 0.988 75 E CA 1.358 57.671 56.400 -0.145 0.000 0.811 75 E CB -0.204 29.358 29.700 -0.230 0.000 0.746 75 E HN 0.779 nan 8.360 nan 0.000 0.466 76 Y N -1.170 119.000 120.300 -0.215 0.000 2.490 76 Y HA 0.370 4.920 4.550 -0.001 0.000 0.285 76 Y C 1.423 177.258 175.900 -0.109 0.000 1.117 76 Y CA 0.597 58.481 58.100 -0.361 0.000 1.262 76 Y CB 0.043 37.958 38.460 -0.907 0.000 1.043 76 Y HN 0.048 nan 8.280 nan 0.000 0.553 77 G N -0.575 108.339 108.800 0.189 0.000 2.347 77 G HA2 0.212 4.171 3.960 -0.001 0.000 0.224 77 G HA3 0.212 4.171 3.960 -0.001 0.000 0.224 77 G C -0.625 174.423 174.900 0.246 0.000 1.318 77 G CA -0.345 44.907 45.100 0.255 0.000 1.016 77 G HN 0.233 nan 8.290 nan 0.000 0.469 78 T N -2.635 112.077 114.554 0.265 0.000 2.910 78 T HA 0.543 4.892 4.350 -0.001 0.000 0.287 78 T C 1.320 176.176 174.700 0.259 0.000 1.050 78 T CA 0.391 62.615 62.100 0.207 0.000 1.011 78 T CB 1.739 70.686 68.868 0.132 0.000 1.195 78 T HN 0.934 nan 8.240 nan 0.000 0.540 79 M N 0.418 120.145 119.600 0.212 0.000 2.279 79 M HA 0.040 4.520 4.480 -0.001 0.000 0.264 79 M C 2.063 178.486 176.300 0.205 0.000 1.062 79 M CA 1.626 57.068 55.300 0.237 0.000 1.099 79 M CB -0.998 31.705 32.600 0.171 0.000 1.394 79 M HN 0.871 nan 8.290 nan 0.000 0.426 80 E N -0.433 119.850 120.200 0.139 0.000 2.110 80 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 80 E C 1.219 177.860 176.600 0.067 0.000 0.988 80 E CA 1.497 57.949 56.400 0.088 0.000 0.804 80 E CB -0.066 29.674 29.700 0.065 0.000 0.745 80 E HN 0.544 nan 8.360 nan 0.000 0.458 81 D N -0.040 120.423 120.400 0.105 0.000 2.144 81 D HA -0.145 4.494 4.640 -0.001 0.000 0.200 81 D C 1.695 177.923 176.300 -0.121 0.000 0.978 81 D CA 0.669 54.709 54.000 0.067 0.000 0.833 81 D CB -0.350 40.588 40.800 0.230 0.000 0.961 81 D HN 0.219 nan 8.370 nan 0.000 0.470 82 F N 2.211 121.991 119.950 -0.284 0.000 2.134 82 F HA -0.180 4.347 4.527 -0.001 0.000 0.299 82 F C 1.713 177.340 175.800 -0.288 0.000 1.097 82 F CA 1.344 59.006 58.000 -0.563 0.000 1.264 82 F CB 0.007 38.842 39.000 -0.274 0.000 1.001 82 F HN -0.230 nan 8.300 nan 0.000 0.479 83 D N 0.013 120.387 120.400 -0.044 0.000 2.178 83 D HA -0.181 4.458 4.640 -0.001 0.000 0.201 83 D C 2.329 178.519 176.300 -0.183 0.000 0.980 83 D CA 1.017 54.963 54.000 -0.089 0.000 0.842 83 D CB -0.424 40.390 40.800 0.024 0.000 0.948 83 D HN 0.326 nan 8.370 nan 0.000 0.472 84 R N 0.040 120.441 120.500 -0.165 0.000 2.090 84 R HA -0.085 4.255 4.340 -0.001 0.000 0.228 84 R C 2.211 178.388 176.300 -0.205 0.000 1.110 84 R CA 0.524 56.538 56.100 -0.143 0.000 0.973 84 R CB -0.255 29.992 30.300 -0.088 0.000 0.869 84 R HN 0.123 nan 8.270 nan 0.000 0.440 85 L N 0.737 121.768 121.223 -0.320 0.000 2.017 85 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 85 L C 2.073 178.736 176.870 -0.344 0.000 1.073 85 L CA 1.808 56.445 54.840 -0.338 0.000 0.745 85 L CB -0.423 41.335 42.059 -0.501 0.000 0.894 85 L HN 0.189 nan 8.230 nan 0.000 0.432 86 M N -0.358 118.960 119.600 -0.471 0.000 2.080 86 M HA -0.208 4.271 4.480 -0.001 0.000 0.260 86 M C 2.410 178.584 176.300 -0.211 0.000 1.068 86 M CA 1.994 57.080 55.300 -0.358 0.000 1.109 86 M CB -1.533 30.836 32.600 -0.384 0.000 1.342 86 M HN 0.510 nan 8.290 nan 0.000 0.405 87 A N -0.141 122.570 122.820 -0.182 0.000 1.898 87 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 87 A C 2.071 179.589 177.584 -0.111 0.000 1.181 87 A CA 1.358 53.322 52.037 -0.122 0.000 0.620 87 A CB -0.464 18.477 19.000 -0.098 0.000 0.819 87 A HN 0.426 nan 8.150 nan 0.000 0.442 88 E N 0.050 120.177 120.200 -0.121 0.000 2.106 88 E HA -0.112 4.237 4.350 -0.001 0.000 0.192 88 E C 2.063 178.602 176.600 -0.102 0.000 0.984 88 E CA 0.757 57.098 56.400 -0.099 0.000 0.806 88 E CB -0.443 29.201 29.700 -0.094 0.000 0.750 88 E HN 0.662 nan 8.360 nan 0.000 0.458 89 L N 0.811 121.959 121.223 -0.125 0.000 2.012 89 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 89 L C 2.683 179.485 176.870 -0.113 0.000 1.073 89 L CA 1.454 56.221 54.840 -0.120 0.000 0.748 89 L CB -0.334 41.641 42.059 -0.140 0.000 0.891 89 L HN 0.075 nan 8.230 nan 0.000 0.431 90 K N 0.369 120.702 120.400 -0.112 0.000 2.057 90 K HA -0.195 4.125 4.320 -0.001 0.000 0.207 90 K C 2.077 178.624 176.600 -0.088 0.000 1.049 90 K CA 1.336 57.563 56.287 -0.101 0.000 0.931 90 K CB 0.057 32.503 32.500 -0.090 0.000 0.714 90 K HN 0.147 nan 8.250 nan 0.000 0.440 91 K N -0.000 120.352 120.400 -0.080 0.000 2.281 91 K HA -0.146 4.174 4.320 -0.001 0.000 0.203 91 K C 1.670 178.229 176.600 -0.067 0.000 1.046 91 K CA 1.250 57.497 56.287 -0.067 0.000 0.938 91 K CB 0.014 32.477 32.500 -0.061 0.000 0.737 91 K HN 0.162 nan 8.250 nan 0.000 0.458 92 R N -0.748 119.706 120.500 -0.077 0.000 2.362 92 R HA 0.082 4.421 4.340 -0.001 0.000 0.227 92 R C 0.723 176.969 176.300 -0.090 0.000 0.905 92 R CA 0.399 56.454 56.100 -0.075 0.000 1.067 92 R CB 0.868 31.125 30.300 -0.072 0.000 1.078 92 R HN 0.257 nan 8.270 nan 0.000 0.516 93 G N 1.711 110.450 108.800 -0.101 0.000 2.198 93 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.260 93 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.260 93 G C 0.094 174.903 174.900 -0.151 0.000 1.025 93 G CA 0.355 45.381 45.100 -0.123 0.000 0.769 93 G HN 0.176 nan 8.290 nan 0.000 0.507 94 M N -1.077 118.436 119.600 -0.144 0.000 2.444 94 M HA 0.683 5.163 4.480 -0.001 0.000 0.319 94 M C 0.816 177.007 176.300 -0.180 0.000 1.183 94 M CA -0.490 54.715 55.300 -0.159 0.000 1.032 94 M CB 1.445 33.969 32.600 -0.127 0.000 1.569 94 M HN 0.178 nan 8.290 nan 0.000 0.468 95 R N 0.589 120.969 120.500 -0.200 0.000 2.854 95 R HA 0.756 5.096 4.340 -0.001 0.000 0.271 95 R C -1.659 174.615 176.300 -0.044 0.000 0.996 95 R CA -0.881 55.121 56.100 -0.164 0.000 0.961 95 R CB 1.915 32.037 30.300 -0.296 0.000 1.182 95 R HN 0.449 nan 8.270 nan 0.000 0.479 96 L N 1.990 123.236 121.223 0.039 0.000 2.346 96 L HA 0.569 4.909 4.340 -0.001 0.000 0.276 96 L C -1.084 175.950 176.870 0.272 0.000 1.006 96 L CA -0.370 54.543 54.840 0.121 0.000 0.817 96 L CB 1.803 43.876 42.059 0.023 0.000 1.272 96 L HN 0.676 nan 8.230 nan 0.000 0.421 97 M N 6.594 126.433 119.600 0.399 0.000 2.181 97 M HA 0.626 5.106 4.480 -0.001 0.000 0.323 97 M C -1.266 175.289 176.300 0.425 0.000 1.004 97 M CA -0.793 54.777 55.300 0.450 0.000 0.941 97 M CB 1.461 34.430 32.600 0.616 0.000 1.579 97 M HN 0.518 nan 8.290 nan 0.000 0.427 98 V N 1.118 121.219 119.914 0.312 0.000 2.973 98 V HA 0.582 4.702 4.120 -0.001 0.000 0.314 98 V C -0.337 175.921 176.094 0.273 0.000 1.066 98 V CA -0.695 61.789 62.300 0.307 0.000 1.021 98 V CB 1.601 33.559 31.823 0.224 0.000 1.076 98 V HN 0.836 nan 8.190 nan 0.000 0.462 99 D N 0.774 121.390 120.400 0.361 0.000 2.210 99 D HA 0.492 5.132 4.640 -0.001 0.000 0.249 99 D C -1.041 175.365 176.300 0.176 0.000 1.078 99 D CA 0.011 54.191 54.000 0.298 0.000 0.875 99 D CB 1.904 42.956 40.800 0.421 0.000 1.175 99 D HN 0.507 nan 8.370 nan 0.000 0.440 100 V N 3.880 123.781 119.914 -0.022 0.000 2.407 100 V HA 0.225 4.345 4.120 -0.001 0.000 0.291 100 V C 0.066 176.199 176.094 0.065 0.000 1.018 100 V CA -0.817 61.421 62.300 -0.105 0.000 0.842 100 V CB 1.807 33.378 31.823 -0.420 0.000 0.996 100 V HN 0.330 nan 8.190 nan 0.000 0.426 101 V N 6.934 126.903 119.914 0.092 0.000 2.239 101 V HA 0.376 4.496 4.120 -0.001 0.000 0.267 101 V C 0.539 176.703 176.094 0.116 0.000 1.056 101 V CA -0.063 62.325 62.300 0.147 0.000 0.830 101 V CB 0.595 32.502 31.823 0.141 0.000 1.090 101 V HN 0.871 nan 8.190 nan 0.000 0.459 102 I N -0.304 120.366 120.570 0.167 0.000 3.833 102 I HA 0.365 4.534 4.170 -0.001 0.000 0.328 102 I C 1.317 177.534 176.117 0.167 0.000 1.554 102 I CA 0.075 61.433 61.300 0.097 0.000 1.116 102 I CB 0.110 38.142 38.000 0.053 0.000 1.182 102 I HN 0.465 nan 8.210 nan 0.000 0.459 103 N N 2.049 120.892 118.700 0.239 0.000 2.376 103 N HA -0.058 4.681 4.740 -0.001 0.000 0.177 103 N C 0.050 175.812 175.510 0.421 0.000 1.024 103 N CA 0.751 54.081 53.050 0.466 0.000 0.893 103 N CB 0.370 39.277 38.487 0.701 0.000 0.980 103 N HN 0.657 nan 8.380 nan 0.000 0.439 104 H N -2.050 117.235 119.070 0.358 0.000 3.017 104 H HA 0.383 4.938 4.556 -0.001 0.000 0.346 104 H C -1.150 174.365 175.328 0.312 0.000 1.286 104 H CA -0.770 55.475 56.048 0.329 0.000 1.120 104 H CB 1.141 31.101 29.762 0.331 0.000 1.860 104 H HN 0.051 nan 8.280 nan 0.000 0.542 105 S N 0.238 116.166 115.700 0.379 0.000 2.810 105 S HA 0.500 4.970 4.470 -0.001 0.000 0.315 105 S C -0.115 174.586 174.600 0.168 0.000 1.138 105 S CA -0.475 57.868 58.200 0.238 0.000 0.889 105 S CB 1.878 65.218 63.200 0.234 0.000 1.236 105 S HN 0.826 nan 8.310 nan 0.000 0.548 106 S N -0.200 115.533 115.700 0.054 0.000 2.617 106 S HA 0.230 4.699 4.470 -0.001 0.000 0.269 106 S C 0.640 175.174 174.600 -0.110 0.000 1.292 106 S CA 0.064 58.258 58.200 -0.010 0.000 1.010 106 S CB 0.286 63.464 63.200 -0.036 0.000 0.944 106 S HN 0.788 nan 8.310 nan 0.000 0.536 107 D N 1.643 121.909 120.400 -0.224 0.000 2.363 107 D HA -0.047 4.592 4.640 -0.001 0.000 0.220 107 D C 1.040 177.340 176.300 0.000 0.000 0.994 107 D CA 0.626 54.402 54.000 -0.373 0.000 0.890 107 D CB -0.121 40.428 40.800 -0.418 0.000 0.906 107 D HN 0.456 nan 8.370 nan 0.000 0.530 108 Q N -0.205 119.588 119.800 -0.012 0.000 2.360 108 Q HA 0.006 4.346 4.340 -0.001 0.000 0.202 108 Q C 0.385 176.371 176.000 -0.024 0.000 0.915 108 Q CA 0.011 55.811 55.803 -0.005 0.000 0.943 108 Q CB -0.389 28.320 28.738 -0.048 0.000 1.064 108 Q HN 0.564 nan 8.270 nan 0.000 0.511 109 H N 1.771 120.795 119.070 -0.077 0.000 2.815 109 H HA -0.000 4.555 4.556 -0.001 0.000 0.350 109 H C 0.858 176.132 175.328 -0.091 0.000 1.080 109 H CA 0.452 56.410 56.048 -0.150 0.000 1.433 109 H CB 1.063 30.734 29.762 -0.153 0.000 1.432 109 H HN -0.001 nan 8.280 nan 0.000 0.592 110 E N 3.609 123.640 120.200 -0.282 0.000 2.209 110 E HA -0.187 4.162 4.350 -0.001 0.000 0.196 110 E C 1.917 178.564 176.600 0.079 0.000 0.993 110 E CA 0.740 57.068 56.400 -0.120 0.000 0.819 110 E CB -0.045 29.514 29.700 -0.235 0.000 0.745 110 E HN 0.687 nan 8.360 nan 0.000 0.477 111 W N -0.219 121.254 121.300 0.288 0.000 2.388 111 W HA -0.085 4.575 4.660 -0.001 0.000 0.294 111 W C 2.150 178.824 176.519 0.258 0.000 1.212 111 W CA 0.109 57.508 57.345 0.089 0.000 1.271 111 W CB -1.341 28.352 29.460 0.388 0.000 1.126 111 W HN 0.061 nan 8.180 nan 0.000 0.535 112 F N 1.407 121.570 119.950 0.356 0.000 2.234 112 F HA -0.044 4.482 4.527 -0.001 0.000 0.296 112 F C 2.170 177.956 175.800 -0.022 0.000 1.089 112 F CA 1.461 59.422 58.000 -0.065 0.000 1.343 112 F CB -0.286 38.473 39.000 -0.402 0.000 1.040 112 F HN -0.268 nan 8.300 nan 0.000 0.498 113 K N -0.415 120.013 120.400 0.047 0.000 2.097 113 K HA -0.132 4.188 4.320 -0.001 0.000 0.206 113 K C 2.196 178.714 176.600 -0.137 0.000 1.049 113 K CA 1.642 57.893 56.287 -0.059 0.000 0.933 113 K CB -0.318 32.162 32.500 -0.033 0.000 0.717 113 K HN 0.180 nan 8.250 nan 0.000 0.442 114 S N 0.465 116.088 115.700 -0.128 0.000 2.362 114 S HA -0.112 4.358 4.470 -0.001 0.000 0.221 114 S C 2.050 176.581 174.600 -0.116 0.000 1.032 114 S CA 1.081 59.200 58.200 -0.135 0.000 0.973 114 S CB -0.160 62.897 63.200 -0.237 0.000 0.849 114 S HN 0.295 nan 8.310 nan 0.000 0.465 115 S N 2.224 117.882 115.700 -0.069 0.000 2.374 115 S HA -0.209 4.261 4.470 -0.001 0.000 0.227 115 S C 1.964 176.354 174.600 -0.351 0.000 1.037 115 S CA 1.581 59.761 58.200 -0.034 0.000 1.024 115 S CB -0.289 63.087 63.200 0.293 0.000 0.861 115 S HN 0.653 nan 8.310 nan 0.000 0.456 116 R N 0.563 120.738 120.500 -0.541 0.000 2.307 116 R HA 0.314 4.653 4.340 -0.001 0.000 0.199 116 R C 2.126 178.135 176.300 -0.484 0.000 1.000 116 R CA 0.894 56.566 56.100 -0.714 0.000 1.023 116 R CB -0.478 29.480 30.300 -0.571 0.000 0.908 116 R HN 0.350 nan 8.270 nan 0.000 0.473 117 A N 1.389 124.014 122.820 -0.325 0.000 1.933 117 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 117 A C 1.023 178.480 177.584 -0.212 0.000 1.175 117 A CA 1.219 53.125 52.037 -0.217 0.000 0.628 117 A CB -0.077 18.834 19.000 -0.149 0.000 0.814 117 A HN 0.596 nan 8.150 nan 0.000 0.444 118 S N -3.337 112.214 115.700 -0.248 0.000 2.587 118 S HA 0.441 4.910 4.470 -0.001 0.000 0.269 118 S C -0.204 174.253 174.600 -0.237 0.000 1.154 118 S CA -0.455 57.621 58.200 -0.206 0.000 0.824 118 S CB 1.023 64.146 63.200 -0.128 0.000 1.118 118 S HN 0.180 nan 8.310 nan 0.000 0.462 119 K N 0.396 120.686 120.400 -0.184 0.000 2.439 119 K HA -0.004 4.315 4.320 -0.001 0.000 0.197 119 K C 0.524 177.069 176.600 -0.091 0.000 1.041 119 K CA 1.326 57.523 56.287 -0.149 0.000 0.970 119 K CB -0.227 32.222 32.500 -0.084 0.000 0.773 119 K HN 0.729 nan 8.250 nan 0.000 0.479 120 D N -0.448 119.902 120.400 -0.083 0.000 2.402 120 D HA -0.058 4.582 4.640 -0.001 0.000 0.216 120 D C -0.011 176.257 176.300 -0.053 0.000 1.128 120 D CA -0.281 53.686 54.000 -0.054 0.000 0.833 120 D CB -0.272 40.502 40.800 -0.043 0.000 0.971 120 D HN -0.073 nan 8.370 nan 0.000 0.503 121 N N 1.480 120.141 118.700 -0.065 0.000 2.479 121 N HA 0.024 4.764 4.740 -0.001 0.000 0.257 121 N C -1.590 173.900 175.510 -0.032 0.000 1.232 121 N CA -0.961 52.067 53.050 -0.037 0.000 0.920 121 N CB 1.690 40.153 38.487 -0.041 0.000 1.105 121 N HN -0.183 nan 8.380 nan 0.000 0.444 122 P HA -0.091 nan 4.420 nan 0.000 0.218 122 P C 0.043 177.140 177.300 -0.338 0.000 1.148 122 P CA 1.464 64.447 63.100 -0.196 0.000 0.822 122 P CB 0.009 31.550 31.700 -0.265 0.000 0.784 123 Y N -1.758 118.406 120.300 -0.227 0.000 2.495 123 Y HA 0.182 4.731 4.550 -0.001 0.000 0.293 123 Y C 2.219 178.103 175.900 -0.027 0.000 1.186 123 Y CA -0.257 57.621 58.100 -0.371 0.000 1.266 123 Y CB -0.385 37.776 38.460 -0.498 0.000 1.101 123 Y HN -0.220 nan 8.280 nan 0.000 0.517 124 R N 1.107 121.674 120.500 0.111 0.000 2.073 124 R HA -0.118 4.221 4.340 -0.001 0.000 0.234 124 R C 0.812 177.318 176.300 0.342 0.000 1.134 124 R CA 1.897 58.092 56.100 0.158 0.000 0.952 124 R CB -0.374 29.944 30.300 0.031 0.000 0.850 124 R HN 0.125 nan 8.270 nan 0.000 0.433 125 D N -0.457 120.079 120.400 0.227 0.000 2.323 125 D HA -0.050 4.590 4.640 -0.001 0.000 0.239 125 D C 0.316 176.669 176.300 0.089 0.000 1.129 125 D CA 0.277 54.379 54.000 0.169 0.000 0.865 125 D CB 0.029 40.871 40.800 0.070 0.000 0.913 125 D HN 0.272 nan 8.370 nan 0.000 0.517 126 Y N -0.599 119.662 120.300 -0.064 0.000 2.544 126 Y HA 0.020 4.570 4.550 -0.001 0.000 0.286 126 Y C 0.258 175.759 175.900 -0.664 0.000 1.141 126 Y CA 0.333 58.211 58.100 -0.371 0.000 1.299 126 Y CB 0.033 38.332 38.460 -0.267 0.000 1.030 126 Y HN -0.052 nan 8.280 nan 0.000 0.543 127 Y N -2.904 117.477 120.300 0.136 0.000 2.876 127 Y HA 0.472 5.022 4.550 -0.001 0.000 0.317 127 Y C -1.187 174.583 175.900 -0.217 0.000 1.369 127 Y CA -2.102 55.992 58.100 -0.011 0.000 1.101 127 Y CB 0.559 39.156 38.460 0.228 0.000 1.346 127 Y HN -0.414 nan 8.280 nan 0.000 0.505 128 F N 0.472 120.564 119.950 0.236 0.000 2.388 128 F HA 0.374 4.900 4.527 -0.001 0.000 0.358 128 F C -1.244 174.634 175.800 0.131 0.000 1.122 128 F CA -0.885 57.267 58.000 0.254 0.000 1.056 128 F CB 0.597 39.743 39.000 0.243 0.000 1.155 128 F HN 0.202 nan 8.300 nan 0.000 0.461 129 W N 4.416 126.066 121.300 0.584 0.000 2.587 129 W HA 0.741 5.401 4.660 -0.000 0.000 0.324 129 W C -0.250 176.498 176.519 0.381 0.000 1.040 129 W CA -0.705 56.930 57.345 0.483 0.000 1.222 129 W CB 1.470 31.127 29.460 0.328 0.000 1.381 129 W HN 0.166 nan 8.180 nan 0.000 0.483 130 R N 1.596 122.386 120.500 0.484 0.000 2.707 130 R HA 0.282 4.622 4.340 -0.001 0.000 0.272 130 R C -1.001 175.366 176.300 0.112 0.000 1.011 130 R CA -1.007 55.198 56.100 0.175 0.000 0.893 130 R CB 1.684 31.878 30.300 -0.178 0.000 1.233 130 R HN 0.463 nan 8.270 nan 0.000 0.464 131 D N 0.364 120.792 120.400 0.047 0.000 2.304 131 D HA 0.256 4.896 4.640 -0.001 0.000 0.247 131 D C 0.716 176.936 176.300 -0.134 0.000 1.089 131 D CA 0.138 54.170 54.000 0.054 0.000 0.910 131 D CB 1.314 42.137 40.800 0.038 0.000 1.199 131 D HN 0.558 nan 8.370 nan 0.000 0.426 132 G N -0.186 108.563 108.800 -0.085 0.000 2.611 132 G HA2 0.503 4.463 3.960 -0.001 0.000 0.273 132 G HA3 0.503 4.463 3.960 -0.001 0.000 0.273 132 G C -0.411 174.348 174.900 -0.236 0.000 1.305 132 G CA -0.226 44.646 45.100 -0.380 0.000 1.010 132 G HN 0.631 nan 8.290 nan 0.000 0.509 133 K N -2.092 118.160 120.400 -0.247 0.000 2.535 133 K HA 0.683 5.003 4.320 -0.001 0.000 0.251 133 K C 0.095 176.590 176.600 -0.175 0.000 0.942 133 K CA 0.833 57.014 56.287 -0.176 0.000 0.798 133 K CB 0.487 32.882 32.500 -0.176 0.000 1.267 133 K HN 2.282 nan 8.250 nan 0.000 0.434 134 D N -0.172 120.134 120.400 -0.157 0.000 2.870 134 D HA 0.221 4.860 4.640 -0.001 0.000 0.228 134 D C 1.936 178.013 176.300 -0.372 0.000 1.147 134 D CA 2.486 56.367 54.000 -0.199 0.000 0.757 134 D CB -1.966 38.739 40.800 -0.159 0.000 1.091 134 D HN 2.553 nan 8.370 nan 0.000 0.429 135 G N -1.838 106.791 108.800 -0.285 0.000 2.234 135 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.260 135 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.260 135 G C 0.476 175.213 174.900 -0.272 0.000 0.987 135 G CA 1.429 46.344 45.100 -0.309 0.000 0.625 135 G HN 1.460 nan 8.290 nan 0.000 0.532 136 H N 0.135 119.180 119.070 -0.040 0.000 3.513 136 H HA 0.640 5.196 4.556 -0.001 0.000 0.278 136 H C 0.510 175.671 175.328 -0.278 0.000 1.683 136 H CA -0.546 55.466 56.048 -0.061 0.000 1.552 136 H CB -0.238 29.482 29.762 -0.070 0.000 1.474 136 H HN 0.269 nan 8.280 nan 0.000 0.870 137 E N 0.978 121.050 120.200 -0.213 0.000 2.438 137 E HA 0.020 4.369 4.350 -0.001 0.000 0.261 137 E C -1.566 174.552 176.600 -0.804 0.000 1.103 137 E CA -0.884 55.076 56.400 -0.734 0.000 0.959 137 E CB -0.026 29.472 29.700 -0.337 0.000 0.958 137 E HN 0.305 nan 8.360 nan 0.000 0.447 138 P HA -0.133 nan 4.420 nan 0.000 0.216 138 P C -0.503 176.379 177.300 -0.695 0.000 1.150 138 P CA 1.595 64.061 63.100 -1.058 0.000 0.837 138 P CB 0.209 30.843 31.700 -1.776 0.000 0.786 139 N N -3.102 115.216 118.700 -0.637 0.000 3.364 139 N HA 0.028 4.767 4.740 -0.001 0.000 0.294 139 N C -0.454 174.985 175.510 -0.119 0.000 1.562 139 N CA -0.716 52.154 53.050 -0.299 0.000 0.862 139 N CB -0.728 37.577 38.487 -0.303 0.000 1.691 139 N HN -0.284 nan 8.380 nan 0.000 0.572 140 N N -1.285 117.400 118.700 -0.026 0.000 2.362 140 N HA 0.036 4.775 4.740 -0.001 0.000 0.204 140 N C -0.758 174.840 175.510 0.146 0.000 1.166 140 N CA -0.165 52.911 53.050 0.043 0.000 0.831 140 N CB -0.551 37.951 38.487 0.025 0.000 1.008 140 N HN 0.404 nan 8.380 nan 0.000 0.472 141 Y N 2.268 122.613 120.300 0.075 0.000 2.721 141 Y HA 0.178 4.728 4.550 -0.001 0.000 0.329 141 Y C -1.826 173.946 175.900 -0.213 0.000 1.211 141 Y CA -2.370 55.723 58.100 -0.011 0.000 1.512 141 Y CB -0.114 38.348 38.460 0.002 0.000 1.249 141 Y HN 0.189 nan 8.280 nan 0.000 0.549 142 P HA 0.202 nan 4.420 nan 0.000 0.290 142 P C -0.680 176.203 177.300 -0.696 0.000 1.283 142 P CA -0.656 62.109 63.100 -0.559 0.000 0.869 142 P CB 2.164 33.365 31.700 -0.831 0.000 1.100 143 S N 0.932 116.346 115.700 -0.476 0.000 2.578 143 S HA 0.332 4.802 4.470 -0.001 0.000 0.283 143 S C 0.858 175.293 174.600 -0.275 0.000 1.195 143 S CA -0.515 57.441 58.200 -0.406 0.000 1.050 143 S CB -0.177 62.909 63.200 -0.191 0.000 1.012 143 S HN 0.209 nan 8.310 nan 0.000 0.511 144 F N 2.376 122.257 119.950 -0.114 0.000 2.269 144 F HA 0.118 4.645 4.527 -0.001 0.000 0.301 144 F C 1.000 176.919 175.800 0.197 0.000 1.082 144 F CA 0.783 58.806 58.000 0.038 0.000 1.360 144 F CB -0.160 38.634 39.000 -0.343 0.000 1.041 144 F HN 0.542 nan 8.300 nan 0.000 0.512 145 F N 0.209 120.297 119.950 0.230 0.000 2.684 145 F HA 0.550 5.077 4.527 -0.001 0.000 0.298 145 F C 0.891 176.729 175.800 0.064 0.000 1.120 145 F CA -0.725 57.348 58.000 0.122 0.000 1.332 145 F CB -0.279 38.821 39.000 0.165 0.000 0.986 145 F HN -0.091 nan 8.300 nan 0.000 0.524 146 G N -0.607 108.328 108.800 0.225 0.000 3.014 146 G HA2 0.475 4.434 3.960 -0.001 0.000 0.683 146 G HA3 0.475 4.434 3.960 -0.001 0.000 0.683 146 G C 0.081 175.033 174.900 0.088 0.000 1.271 146 G CA -0.377 44.806 45.100 0.139 0.000 0.843 146 G HN 0.952 nan 8.290 nan 0.000 0.612 147 G N 0.355 109.171 108.800 0.026 0.000 2.601 147 G HA2 0.212 4.171 3.960 -0.001 0.000 0.252 147 G HA3 0.212 4.171 3.960 -0.001 0.000 0.252 147 G C 0.823 175.690 174.900 -0.055 0.000 1.294 147 G CA 0.845 45.943 45.100 -0.003 0.000 0.912 147 G HN 2.376 nan 8.290 nan 0.000 0.574 148 S N -0.220 115.465 115.700 -0.026 0.000 2.592 148 S HA 0.557 5.026 4.470 -0.001 0.000 0.271 148 S C 1.460 175.943 174.600 -0.195 0.000 1.326 148 S CA 0.766 58.934 58.200 -0.053 0.000 1.024 148 S CB 1.081 64.315 63.200 0.057 0.000 0.921 148 S HN 2.108 nan 8.310 nan 0.000 0.527 149 A N 3.698 126.309 122.820 -0.349 0.000 2.278 149 A HA 0.278 4.597 4.320 -0.001 0.000 0.212 149 A C -0.353 176.669 177.584 -0.937 0.000 1.213 149 A CA -0.399 51.145 52.037 -0.821 0.000 0.840 149 A CB -0.259 18.388 19.000 -0.587 0.000 0.866 149 A HN 0.767 nan 8.150 nan 0.000 0.489 150 W N -0.879 120.244 121.300 -0.295 0.000 2.656 150 W HA 0.589 5.249 4.660 -0.001 0.000 0.327 150 W C -0.249 176.305 176.519 0.059 0.000 1.041 150 W CA -0.554 56.720 57.345 -0.120 0.000 1.229 150 W CB 1.264 30.640 29.460 -0.141 0.000 1.397 150 W HN 0.116 nan 8.180 nan 0.000 0.479 151 E N 3.236 123.509 120.200 0.121 0.000 2.191 151 E HA 0.266 4.615 4.350 -0.001 0.000 0.263 151 E C -0.920 175.571 176.600 -0.182 0.000 0.881 151 E CA -0.888 55.437 56.400 -0.124 0.000 0.757 151 E CB 1.140 30.477 29.700 -0.606 0.000 1.147 151 E HN 0.298 nan 8.360 nan 0.000 0.414 152 K N 3.207 123.425 120.400 -0.303 0.000 2.368 152 K HA 0.106 4.425 4.320 -0.001 0.000 0.282 152 K C -0.838 175.720 176.600 -0.070 0.000 1.035 152 K CA -0.261 55.677 56.287 -0.582 0.000 0.973 152 K CB 0.572 32.530 32.500 -0.902 0.000 0.957 152 K HN 0.448 nan 8.250 nan 0.000 0.474 153 D N 5.976 126.462 120.400 0.143 0.000 2.414 153 D HA 0.184 4.824 4.640 -0.001 0.000 0.232 153 D C -1.667 174.690 176.300 0.094 0.000 1.070 153 D CA -2.495 51.661 54.000 0.260 0.000 0.839 153 D CB 1.668 42.792 40.800 0.539 0.000 1.079 153 D HN 0.317 nan 8.370 nan 0.000 0.521 154 P HA -0.143 nan 4.420 nan 0.000 0.219 154 P C 1.464 178.761 177.300 -0.004 0.000 1.146 154 P CA 0.439 63.545 63.100 0.010 0.000 0.808 154 P CB 0.463 32.170 31.700 0.012 0.000 0.779 155 V N 0.611 120.521 119.914 -0.006 0.000 2.568 155 V HA -0.162 3.957 4.120 -0.001 0.000 0.253 155 V C 2.328 178.371 176.094 -0.085 0.000 1.072 155 V CA 2.550 64.820 62.300 -0.050 0.000 1.084 155 V CB -1.740 30.038 31.823 -0.074 0.000 0.676 155 V HN 0.413 nan 8.190 nan 0.000 0.469 156 T N -5.680 108.822 114.554 -0.087 0.000 3.080 156 T HA 0.414 4.764 4.350 -0.001 0.000 0.280 156 T C 1.460 176.140 174.700 -0.034 0.000 0.926 156 T CA 0.949 62.987 62.100 -0.103 0.000 0.883 156 T CB 1.045 69.777 68.868 -0.227 0.000 1.194 156 T HN 0.878 nan 8.240 nan 0.000 0.541 157 G N 1.437 110.235 108.800 -0.003 0.000 2.205 157 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.261 157 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.261 157 G C -0.041 174.897 174.900 0.063 0.000 0.980 157 G CA 0.408 45.516 45.100 0.013 0.000 0.632 157 G HN 0.715 nan 8.290 nan 0.000 0.533 158 Q N -1.015 118.878 119.800 0.155 0.000 2.180 158 Q HA 0.656 4.995 4.340 -0.001 0.000 0.241 158 Q C -0.724 175.555 176.000 0.466 0.000 0.970 158 Q CA -0.794 55.217 55.803 0.348 0.000 0.919 158 Q CB 0.943 29.939 28.738 0.430 0.000 1.222 158 Q HN 0.313 nan 8.270 nan 0.000 0.482 159 Y N 0.246 120.777 120.300 0.385 0.000 2.361 159 Y HA 0.284 4.834 4.550 -0.001 0.000 0.332 159 Y C -0.507 175.663 175.900 0.451 0.000 1.101 159 Y CA -0.885 57.425 58.100 0.351 0.000 1.137 159 Y CB 0.770 39.321 38.460 0.152 0.000 1.207 159 Y HN 0.432 nan 8.280 nan 0.000 0.463 160 Y N 0.941 121.405 120.300 0.273 0.000 2.487 160 Y HA 0.714 5.263 4.550 -0.001 0.000 0.337 160 Y C -1.156 174.776 175.900 0.053 0.000 1.076 160 Y CA -1.911 56.079 58.100 -0.183 0.000 1.115 160 Y CB 0.769 38.699 38.460 -0.883 0.000 1.235 160 Y HN 0.516 nan 8.280 nan 0.000 0.468 161 L N 4.269 125.444 121.223 -0.081 0.000 2.350 161 L HA 0.463 4.803 4.340 -0.001 0.000 0.275 161 L C -0.929 175.831 176.870 -0.184 0.000 1.099 161 L CA -0.205 54.198 54.840 -0.729 0.000 0.808 161 L CB 0.275 41.647 42.059 -1.144 0.000 1.149 161 L HN 0.957 nan 8.230 nan 0.000 0.442 162 H N 2.348 121.191 119.070 -0.379 0.000 3.277 162 H HA 0.306 4.861 4.556 -0.001 0.000 0.329 162 H C -0.733 174.487 175.328 -0.180 0.000 1.034 162 H CA -0.685 55.275 56.048 -0.148 0.000 1.530 162 H CB -0.159 29.616 29.762 0.021 0.000 1.837 162 H HN 0.472 nan 8.280 nan 0.000 0.493 163 Y N 2.107 122.237 120.300 -0.282 0.000 2.293 163 Y HA -0.028 4.521 4.550 -0.001 0.000 0.291 163 Y C 0.465 176.019 175.900 -0.578 0.000 1.137 163 Y CA 0.625 58.413 58.100 -0.519 0.000 1.202 163 Y CB -0.332 37.883 38.460 -0.408 0.000 0.990 163 Y HN 0.521 nan 8.280 nan 0.000 0.537 164 F N -1.247 118.739 119.950 0.060 0.000 2.773 164 F HA 0.529 5.055 4.527 -0.001 0.000 0.189 164 F C 1.681 177.575 175.800 0.157 0.000 1.212 164 F CA -0.663 57.219 58.000 -0.198 0.000 0.950 164 F CB -0.966 37.729 39.000 -0.508 0.000 2.157 164 F HN -0.248 nan 8.300 nan 0.000 0.590 165 G N -0.159 108.952 108.800 0.519 0.000 2.614 165 G HA2 0.163 4.123 3.960 -0.001 0.000 0.239 165 G HA3 0.163 4.123 3.960 -0.001 0.000 0.239 165 G C 0.584 175.545 174.900 0.101 0.000 1.240 165 G CA -0.446 44.930 45.100 0.461 0.000 0.842 165 G HN 0.435 nan 8.290 nan 0.000 0.584 166 R N 0.016 120.394 120.500 -0.204 0.000 2.159 166 R HA -0.106 4.233 4.340 -0.001 0.000 0.237 166 R C 1.954 178.096 176.300 -0.263 0.000 1.131 166 R CA 1.327 56.986 56.100 -0.734 0.000 0.982 166 R CB 0.013 30.119 30.300 -0.323 0.000 0.868 166 R HN 0.588 nan 8.270 nan 0.000 0.453 167 Q N 0.079 119.831 119.800 -0.080 0.000 2.228 167 Q HA 0.060 4.399 4.340 -0.001 0.000 0.211 167 Q C -0.276 175.702 176.000 -0.036 0.000 0.890 167 Q CA 0.182 55.952 55.803 -0.055 0.000 0.953 167 Q CB 0.897 29.629 28.738 -0.009 0.000 1.053 167 Q HN 0.226 nan 8.270 nan 0.000 0.471 168 Q N 1.538 121.346 119.800 0.014 0.000 3.075 168 Q HA 0.216 4.556 4.340 -0.001 0.000 0.318 168 Q C -2.476 173.612 176.000 0.148 0.000 0.907 168 Q CA -1.863 54.009 55.803 0.115 0.000 0.882 168 Q CB 1.243 30.070 28.738 0.149 0.000 1.386 168 Q HN 0.108 nan 8.270 nan 0.000 0.408 169 P HA -0.037 nan 4.420 nan 0.000 0.267 169 P C -0.648 176.863 177.300 0.352 0.000 1.205 169 P CA 0.020 63.124 63.100 0.006 0.000 0.765 169 P CB 0.861 32.062 31.700 -0.832 0.000 0.828 170 D N 2.493 123.113 120.400 0.366 0.000 2.425 170 D HA 0.136 4.776 4.640 -0.001 0.000 0.247 170 D C 0.475 177.037 176.300 0.437 0.000 1.147 170 D CA 0.258 54.502 54.000 0.407 0.000 0.879 170 D CB 0.122 41.032 40.800 0.183 0.000 1.179 170 D HN 0.253 nan 8.370 nan 0.000 0.456 171 L N 2.685 124.081 121.223 0.289 0.000 2.439 171 L HA 0.137 4.477 4.340 -0.001 0.000 0.269 171 L C 0.915 177.756 176.870 -0.049 0.000 1.179 171 L CA -0.274 54.521 54.840 -0.076 0.000 0.828 171 L CB 0.375 42.359 42.059 -0.125 0.000 1.106 171 L HN 0.348 nan 8.230 nan 0.000 0.467 172 N N 1.597 120.013 118.700 -0.473 0.000 2.645 172 N HA 0.042 4.782 4.740 -0.001 0.000 0.233 172 N C 0.246 175.545 175.510 -0.351 0.000 1.058 172 N CA -0.198 52.496 53.050 -0.594 0.000 0.942 172 N CB 0.421 38.394 38.487 -0.856 0.000 1.210 172 N HN 0.486 nan 8.380 nan 0.000 0.512 173 W N 1.277 122.433 121.300 -0.240 0.000 2.611 173 W HA 0.005 4.664 4.660 -0.001 0.000 0.251 173 W C 1.220 177.422 176.519 -0.528 0.000 1.265 173 W CA 0.074 57.136 57.345 -0.470 0.000 1.295 173 W CB 0.319 29.484 29.460 -0.492 0.000 1.129 173 W HN 0.459 nan 8.180 nan 0.000 0.630 174 D N -1.195 119.227 120.400 0.036 0.000 2.312 174 D HA -0.048 4.591 4.640 -0.001 0.000 0.211 174 D C 0.410 176.691 176.300 -0.032 0.000 0.964 174 D CA 0.991 55.072 54.000 0.135 0.000 0.877 174 D CB -0.251 40.703 40.800 0.255 0.000 0.924 174 D HN -0.088 nan 8.370 nan 0.000 0.515 175 T N 1.965 116.399 114.554 -0.200 0.000 2.762 175 T HA 0.178 4.527 4.350 -0.001 0.000 0.303 175 T C -1.741 172.744 174.700 -0.358 0.000 0.977 175 T CA -1.501 60.445 62.100 -0.255 0.000 0.961 175 T CB 2.052 70.727 68.868 -0.321 0.000 0.944 175 T HN -0.114 nan 8.240 nan 0.000 0.481 176 P HA -0.122 nan 4.420 nan 0.000 0.216 176 P C 1.376 178.462 177.300 -0.357 0.000 1.150 176 P CA 1.102 64.051 63.100 -0.252 0.000 0.843 176 P CB 0.226 31.853 31.700 -0.122 0.000 0.787 177 K N -0.880 119.309 120.400 -0.351 0.000 2.148 177 K HA -0.084 4.236 4.320 -0.001 0.000 0.204 177 K C 1.950 178.133 176.600 -0.697 0.000 1.050 177 K CA 0.744 56.797 56.287 -0.389 0.000 0.942 177 K CB -0.667 31.677 32.500 -0.260 0.000 0.724 177 K HN 0.136 nan 8.250 nan 0.000 0.446 178 L N 1.428 122.072 121.223 -0.964 0.000 2.044 178 L HA -0.126 4.213 4.340 -0.001 0.000 0.205 178 L C 1.994 178.168 176.870 -1.159 0.000 1.075 178 L CA 1.570 55.573 54.840 -1.395 0.000 0.747 178 L CB -0.471 40.765 42.059 -1.372 0.000 0.903 178 L HN 0.154 nan 8.230 nan 0.000 0.435 179 R N -0.133 119.737 120.500 -1.051 0.000 2.091 179 R HA -0.171 4.168 4.340 -0.001 0.000 0.238 179 R C 1.998 177.491 176.300 -1.345 0.000 1.136 179 R CA 1.424 56.755 56.100 -1.282 0.000 0.959 179 R CB -0.213 29.529 30.300 -0.931 0.000 0.856 179 R HN 0.440 nan 8.270 nan 0.000 0.437 180 E N 0.719 120.448 120.200 -0.784 0.000 2.110 180 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 180 E C 1.897 178.274 176.600 -0.373 0.000 0.988 180 E CA 0.914 57.046 56.400 -0.447 0.000 0.804 180 E CB -0.040 29.539 29.700 -0.201 0.000 0.745 180 E HN 0.387 nan 8.360 nan 0.000 0.458 181 E N 0.575 120.493 120.200 -0.469 0.000 2.051 181 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 181 E C 2.386 178.846 176.600 -0.232 0.000 0.991 181 E CA 0.649 56.867 56.400 -0.302 0.000 0.799 181 E CB -0.164 29.245 29.700 -0.485 0.000 0.748 181 E HN 0.273 nan 8.360 nan 0.000 0.449 182 L N 0.171 121.105 121.223 -0.481 0.000 2.046 182 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 182 L C 2.571 179.385 176.870 -0.093 0.000 1.077 182 L CA 1.095 55.714 54.840 -0.368 0.000 0.747 182 L CB -0.680 40.989 42.059 -0.651 0.000 0.896 182 L HN 0.135 nan 8.230 nan 0.000 0.432 183 Y N 0.224 120.450 120.300 -0.123 0.000 2.224 183 Y HA -0.155 4.395 4.550 -0.001 0.000 0.289 183 Y C 2.677 178.587 175.900 0.017 0.000 1.146 183 Y CA 0.520 58.606 58.100 -0.023 0.000 1.182 183 Y CB -1.259 37.192 38.460 -0.015 0.000 0.983 183 Y HN 0.115 nan 8.280 nan 0.000 0.524 184 A N -0.232 122.680 122.820 0.153 0.000 1.969 184 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 184 A C 2.379 180.060 177.584 0.162 0.000 1.169 184 A CA 1.465 53.586 52.037 0.140 0.000 0.635 184 A CB -0.636 18.423 19.000 0.098 0.000 0.810 184 A HN 0.372 nan 8.150 nan 0.000 0.445 185 M N -0.016 119.667 119.600 0.139 0.000 2.132 185 M HA -0.066 4.413 4.480 -0.001 0.000 0.263 185 M C 1.902 178.387 176.300 0.308 0.000 1.065 185 M CA 1.685 57.090 55.300 0.175 0.000 1.122 185 M CB -0.815 31.827 32.600 0.070 0.000 1.365 185 M HN 0.427 nan 8.290 nan 0.000 0.411 186 L N -0.273 121.101 121.223 0.251 0.000 2.083 186 L HA -0.219 4.121 4.340 -0.001 0.000 0.209 186 L C 2.546 179.515 176.870 0.166 0.000 1.083 186 L CA 1.247 56.250 54.840 0.272 0.000 0.752 186 L CB -0.671 41.517 42.059 0.214 0.000 0.899 186 L HN 0.324 nan 8.230 nan 0.000 0.433 187 R N -0.776 119.788 120.500 0.106 0.000 2.148 187 R HA -0.167 4.172 4.340 -0.001 0.000 0.227 187 R C 2.234 178.595 176.300 0.102 0.000 1.103 187 R CA 1.301 57.427 56.100 0.043 0.000 0.983 187 R CB -0.462 29.940 30.300 0.169 0.000 0.874 187 R HN 0.232 nan 8.270 nan 0.000 0.451 188 F N 0.160 120.107 119.950 -0.004 0.000 2.095 188 F HA -0.224 4.302 4.527 -0.001 0.000 0.298 188 F C 1.418 177.101 175.800 -0.195 0.000 1.104 188 F CA 1.458 59.373 58.000 -0.142 0.000 1.232 188 F CB -0.172 38.672 39.000 -0.259 0.000 0.987 188 F HN -0.038 nan 8.300 nan 0.000 0.475 189 W N 0.300 121.702 121.300 0.171 0.000 2.453 189 W HA 0.028 4.687 4.660 -0.001 0.000 0.289 189 W C 2.217 178.741 176.519 0.010 0.000 1.215 189 W CA 0.632 58.027 57.345 0.083 0.000 1.297 189 W CB -0.572 29.048 29.460 0.267 0.000 1.113 189 W HN -0.034 nan 8.180 nan 0.000 0.551 190 L N 0.090 121.374 121.223 0.102 0.000 2.141 190 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 190 L C 1.663 178.539 176.870 0.010 0.000 1.094 190 L CA 1.065 55.828 54.840 -0.129 0.000 0.763 190 L CB -0.573 40.948 42.059 -0.896 0.000 0.908 190 L HN -0.095 nan 8.230 nan 0.000 0.437 191 D N 0.041 120.462 120.400 0.035 0.000 2.312 191 D HA -0.118 4.522 4.640 -0.001 0.000 0.211 191 D C 1.915 178.231 176.300 0.026 0.000 0.964 191 D CA 0.938 55.002 54.000 0.107 0.000 0.877 191 D CB 0.093 40.914 40.800 0.034 0.000 0.924 191 D HN 0.253 nan 8.370 nan 0.000 0.515 192 K N -0.736 119.655 120.400 -0.015 0.000 2.459 192 K HA 0.167 4.486 4.320 -0.001 0.000 0.193 192 K C 1.092 177.754 176.600 0.103 0.000 1.030 192 K CA 0.526 56.820 56.287 0.012 0.000 1.026 192 K CB 0.707 33.224 32.500 0.030 0.000 0.809 192 K HN 0.122 nan 8.250 nan 0.000 0.504 193 G N 0.932 109.813 108.800 0.135 0.000 2.163 193 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.213 193 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.213 193 G C 0.117 175.115 174.900 0.162 0.000 0.991 193 G CA -0.269 44.913 45.100 0.136 0.000 0.653 193 G HN 0.068 nan 8.290 nan 0.000 0.518 194 V N 1.368 121.419 119.914 0.228 0.000 2.694 194 V HA 0.240 4.359 4.120 -0.001 0.000 0.306 194 V C 1.678 177.920 176.094 0.247 0.000 1.054 194 V CA 1.375 63.827 62.300 0.253 0.000 1.161 194 V CB 1.452 33.479 31.823 0.340 0.000 0.916 194 V HN 0.357 nan 8.190 nan 0.000 0.490 195 S N 2.314 118.160 115.700 0.244 0.000 2.528 195 S HA 0.310 4.780 4.470 -0.001 0.000 0.219 195 S C 0.627 175.498 174.600 0.451 0.000 0.985 195 S CA 0.613 59.000 58.200 0.311 0.000 0.914 195 S CB 0.407 63.726 63.200 0.198 0.000 0.776 195 S HN 1.109 nan 8.310 nan 0.000 0.526 196 G N 0.530 109.563 108.800 0.388 0.000 2.673 196 G HA2 0.647 4.606 3.960 -0.001 0.000 0.292 196 G HA3 0.647 4.606 3.960 -0.001 0.000 0.292 196 G C -1.634 173.407 174.900 0.235 0.000 1.450 196 G CA -0.774 44.529 45.100 0.338 0.000 0.837 196 G HN 0.120 nan 8.290 nan 0.000 0.505 197 M N 1.225 120.888 119.600 0.105 0.000 2.327 197 M HA 0.496 4.976 4.480 -0.001 0.000 0.298 197 M C -0.442 175.751 176.300 -0.177 0.000 1.065 197 M CA -0.893 54.365 55.300 -0.070 0.000 0.916 197 M CB 2.905 35.399 32.600 -0.177 0.000 1.630 197 M HN 0.435 nan 8.290 nan 0.000 0.442 198 R N 3.075 123.411 120.500 -0.273 0.000 2.343 198 R HA 0.459 4.799 4.340 -0.001 0.000 0.320 198 R C -2.035 174.117 176.300 -0.247 0.000 0.956 198 R CA -0.216 55.727 56.100 -0.263 0.000 0.836 198 R CB 0.612 30.466 30.300 -0.744 0.000 1.151 198 R HN 0.570 nan 8.270 nan 0.000 0.450 199 F N 2.863 122.818 119.950 0.007 0.000 2.390 199 F HA 0.384 4.910 4.527 -0.001 0.000 0.361 199 F C 0.986 176.849 175.800 0.104 0.000 1.124 199 F CA -0.414 57.659 58.000 0.121 0.000 1.149 199 F CB 1.480 40.580 39.000 0.167 0.000 1.160 199 F HN 0.554 nan 8.300 nan 0.000 0.501 200 A N 2.508 125.499 122.820 0.285 0.000 2.488 200 A HA 0.310 4.630 4.320 -0.001 0.000 0.249 200 A C 1.049 178.788 177.584 0.259 0.000 1.083 200 A CA 0.132 52.311 52.037 0.237 0.000 0.768 200 A CB -0.218 18.966 19.000 0.307 0.000 1.017 200 A HN 0.950 nan 8.150 nan 0.000 0.496 201 T N 1.900 116.566 114.554 0.187 0.000 3.398 201 T HA -0.167 4.183 4.350 -0.001 0.000 0.408 201 T C 0.881 175.639 174.700 0.097 0.000 0.769 201 T CA 0.976 63.215 62.100 0.231 0.000 2.018 201 T CB -1.540 67.563 68.868 0.390 0.000 1.703 201 T HN 1.521 nan 8.240 nan 0.000 0.639 202 V N 1.510 121.382 119.914 -0.071 0.000 2.720 202 V HA 0.096 4.215 4.120 -0.001 0.000 0.256 202 V C 2.376 178.125 176.094 -0.576 0.000 1.082 202 V CA 2.497 64.476 62.300 -0.535 0.000 1.101 202 V CB -0.695 30.999 31.823 -0.215 0.000 0.693 202 V HN 0.933 nan 8.190 nan 0.000 0.479 203 A N -0.444 122.270 122.820 -0.176 0.000 2.251 203 A HA 0.037 4.356 4.320 -0.001 0.000 0.209 203 A C 1.930 179.521 177.584 0.011 0.000 1.187 203 A CA 1.135 53.176 52.037 0.006 0.000 0.823 203 A CB -0.458 18.549 19.000 0.011 0.000 0.846 203 A HN 0.681 nan 8.150 nan 0.000 0.486 204 T N -4.543 110.046 114.554 0.058 0.000 3.134 204 T HA 0.176 4.526 4.350 -0.001 0.000 0.260 204 T C 1.067 175.989 174.700 0.371 0.000 1.027 204 T CA -0.184 62.084 62.100 0.281 0.000 0.913 204 T CB -0.545 68.631 68.868 0.513 0.000 1.046 204 T HN 0.275 nan 8.240 nan 0.000 0.553 205 Y N 2.170 122.505 120.300 0.057 0.000 2.293 205 Y HA 0.245 4.794 4.550 -0.001 0.000 0.291 205 Y C 1.721 177.665 175.900 0.073 0.000 1.137 205 Y CA -0.571 57.448 58.100 -0.135 0.000 1.202 205 Y CB -0.752 37.208 38.460 -0.833 0.000 0.990 205 Y HN 0.339 nan 8.280 nan 0.000 0.537 206 S N 1.027 116.889 115.700 0.269 0.000 2.452 206 S HA 0.395 4.864 4.470 -0.001 0.000 0.284 206 S C -0.302 174.432 174.600 0.223 0.000 1.171 206 S CA -0.754 57.623 58.200 0.295 0.000 1.064 206 S CB 0.218 63.463 63.200 0.074 0.000 0.967 206 S HN -0.036 nan 8.310 nan 0.000 0.484 207 K N 2.779 123.314 120.400 0.225 0.000 2.118 207 K HA 0.409 4.728 4.320 -0.001 0.000 0.264 207 K C 0.029 176.607 176.600 -0.037 0.000 1.000 207 K CA -0.219 56.107 56.287 0.065 0.000 0.929 207 K CB 0.799 33.180 32.500 -0.198 0.000 1.021 207 K HN 0.535 nan 8.250 nan 0.000 0.463 208 T N 4.557 119.073 114.554 -0.062 0.000 2.814 208 T HA 0.232 4.581 4.350 -0.001 0.000 0.297 208 T C -2.336 172.174 174.700 -0.316 0.000 0.956 208 T CA -1.227 60.821 62.100 -0.087 0.000 1.123 208 T CB 0.620 69.528 68.868 0.067 0.000 0.902 208 T HN 0.265 nan 8.240 nan 0.000 0.528 209 P HA 0.257 nan 4.420 nan 0.000 0.267 209 P C 1.029 178.235 177.300 -0.156 0.000 1.209 209 P CA 0.665 63.660 63.100 -0.174 0.000 0.763 209 P CB 0.390 32.059 31.700 -0.052 0.000 0.816 210 G N 3.043 111.741 108.800 -0.171 0.000 2.234 210 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.235 210 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.235 210 G C 0.431 175.362 174.900 0.053 0.000 0.997 210 G CA -0.295 44.787 45.100 -0.030 0.000 0.623 210 G HN 0.394 nan 8.290 nan 0.000 0.514 211 F N 0.594 120.588 119.950 0.074 0.000 3.004 211 F HA -0.135 4.392 4.527 -0.001 0.000 0.264 211 F C -0.714 175.050 175.800 -0.060 0.000 0.979 211 F CA 0.580 58.594 58.000 0.024 0.000 0.896 211 F CB -1.853 37.156 39.000 0.014 0.000 0.813 211 F HN 0.380 nan 8.300 nan 0.000 0.804 212 P HA 0.034 nan 4.420 nan 0.000 0.270 212 P C 0.441 177.800 177.300 0.098 0.000 1.223 212 P CA -0.033 63.117 63.100 0.083 0.000 0.785 212 P CB 0.852 32.599 31.700 0.078 0.000 0.923 213 D N 0.700 121.132 120.400 0.054 0.000 2.378 213 D HA 0.113 4.753 4.640 -0.001 0.000 0.238 213 D C 0.517 176.910 176.300 0.156 0.000 1.180 213 D CA 0.204 54.250 54.000 0.077 0.000 0.895 213 D CB 0.582 41.402 40.800 0.032 0.000 1.192 213 D HN 0.250 nan 8.370 nan 0.000 0.438 214 L N 0.994 122.338 121.223 0.202 0.000 2.350 214 L HA 0.166 4.505 4.340 -0.001 0.000 0.275 214 L C 1.365 178.284 176.870 0.081 0.000 1.099 214 L CA -0.581 54.357 54.840 0.164 0.000 0.808 214 L CB 0.975 43.127 42.059 0.155 0.000 1.149 214 L HN 0.443 nan 8.230 nan 0.000 0.442 215 T N -0.849 113.738 114.554 0.054 0.000 2.813 215 T HA 0.159 4.509 4.350 -0.001 0.000 0.297 215 T C -1.838 172.872 174.700 0.017 0.000 1.036 215 T CA -1.453 60.664 62.100 0.029 0.000 1.044 215 T CB 0.912 69.791 68.868 0.019 0.000 0.993 215 T HN 0.359 nan 8.240 nan 0.000 0.535 216 P HA -0.048 nan 4.420 nan 0.000 0.216 216 P C 1.843 179.141 177.300 -0.003 0.000 1.150 216 P CA 2.052 65.154 63.100 0.002 0.000 0.843 216 P CB -0.298 31.401 31.700 -0.002 0.000 0.787 217 E N 0.350 120.546 120.200 -0.006 0.000 2.007 217 E HA -0.283 4.067 4.350 -0.001 0.000 0.194 217 E C 2.017 178.603 176.600 -0.023 0.000 0.999 217 E CA 1.687 58.077 56.400 -0.016 0.000 0.811 217 E CB -1.796 27.893 29.700 -0.017 0.000 0.762 217 E HN 0.394 nan 8.360 nan 0.000 0.450 218 Q N -1.233 118.554 119.800 -0.022 0.000 2.197 218 Q HA -0.176 4.164 4.340 -0.001 0.000 0.207 218 Q C 2.326 178.305 176.000 -0.035 0.000 0.984 218 Q CA 1.833 57.612 55.803 -0.041 0.000 0.869 218 Q CB -0.229 28.496 28.738 -0.022 0.000 0.906 218 Q HN 0.500 nan 8.270 nan 0.000 0.426 219 M N 0.854 120.450 119.600 -0.005 0.000 2.279 219 M HA -0.161 4.319 4.480 -0.001 0.000 0.264 219 M C 1.348 177.674 176.300 0.043 0.000 1.062 219 M CA 1.654 56.961 55.300 0.012 0.000 1.099 219 M CB 0.119 32.722 32.600 0.005 0.000 1.394 219 M HN -0.040 nan 8.290 nan 0.000 0.426 220 K N -0.865 119.542 120.400 0.011 0.000 2.148 220 K HA -0.045 4.274 4.320 -0.001 0.000 0.204 220 K C 0.688 177.277 176.600 -0.019 0.000 1.050 220 K CA 1.142 57.434 56.287 0.008 0.000 0.942 220 K CB -0.192 32.297 32.500 -0.018 0.000 0.724 220 K HN 0.454 nan 8.250 nan 0.000 0.446 221 N N 0.224 118.877 118.700 -0.079 0.000 2.703 221 N HA 0.058 4.797 4.740 -0.001 0.000 0.283 221 N C 0.350 175.667 175.510 -0.321 0.000 1.851 221 N CA -0.204 52.723 53.050 -0.205 0.000 0.826 221 N CB 0.307 38.683 38.487 -0.185 0.000 1.239 221 N HN 0.010 nan 8.380 nan 0.000 0.495 222 F N 0.509 120.233 119.950 -0.377 0.000 2.333 222 F HA 0.108 4.634 4.527 -0.001 0.000 0.300 222 F C 1.979 177.203 175.800 -0.960 0.000 1.083 222 F CA 0.922 58.514 58.000 -0.681 0.000 1.395 222 F CB -0.392 38.147 39.000 -0.767 0.000 1.056 222 F HN 0.170 nan 8.300 nan 0.000 0.529 223 A N 0.646 122.678 122.820 -1.313 0.000 1.940 223 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 223 A C 2.364 179.558 177.584 -0.650 0.000 1.176 223 A CA 1.820 53.293 52.037 -0.941 0.000 0.631 223 A CB -1.005 17.463 19.000 -0.885 0.000 0.814 223 A HN 0.628 nan 8.150 nan 0.000 0.446 224 E N -0.217 119.670 120.200 -0.522 0.000 2.072 224 E HA -0.079 4.270 4.350 -0.001 0.000 0.191 224 E C 2.146 178.594 176.600 -0.252 0.000 0.985 224 E CA 0.917 57.116 56.400 -0.335 0.000 0.801 224 E CB -0.264 29.285 29.700 -0.252 0.000 0.750 224 E HN 0.533 nan 8.360 nan 0.000 0.452 225 A N 0.497 123.138 122.820 -0.299 0.000 1.908 225 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 225 A C 1.760 179.298 177.584 -0.077 0.000 1.181 225 A CA 1.385 53.310 52.037 -0.187 0.000 0.627 225 A CB -0.885 17.982 19.000 -0.220 0.000 0.818 225 A HN 0.422 nan 8.150 nan 0.000 0.445 226 Y N 1.091 121.221 120.300 -0.284 0.000 2.639 226 Y HA -0.050 4.500 4.550 -0.001 0.000 0.297 226 Y C 2.503 178.336 175.900 -0.112 0.000 1.151 226 Y CA 1.001 58.918 58.100 -0.306 0.000 1.335 226 Y CB -1.326 36.718 38.460 -0.694 0.000 0.994 226 Y HN 0.514 nan 8.280 nan 0.000 0.548 227 T N -3.744 110.818 114.554 0.012 0.000 3.105 227 T HA 0.072 4.421 4.350 -0.001 0.000 0.253 227 T C 0.820 175.542 174.700 0.036 0.000 1.047 227 T CA -0.040 62.075 62.100 0.026 0.000 0.944 227 T CB 0.074 68.927 68.868 -0.025 0.000 1.016 227 T HN 0.050 nan 8.240 nan 0.000 0.544 228 Q N 1.687 121.505 119.800 0.030 0.000 2.268 228 Q HA 0.339 4.678 4.340 -0.001 0.000 0.289 228 Q C 0.694 176.708 176.000 0.023 0.000 0.893 228 Q CA -0.316 55.500 55.803 0.021 0.000 1.057 228 Q CB 0.684 29.427 28.738 0.009 0.000 1.173 228 Q HN 0.617 nan 8.270 nan 0.000 0.449 229 G N 2.741 111.559 108.800 0.030 0.000 2.365 229 G HA2 0.145 4.104 3.960 -0.001 0.000 0.249 229 G HA3 0.145 4.104 3.960 -0.001 0.000 0.249 229 G C -1.225 173.649 174.900 -0.042 0.000 1.288 229 G CA -0.685 44.428 45.100 0.022 0.000 0.887 229 G HN 0.058 nan 8.290 nan 0.000 0.524 230 P HA -0.090 nan 4.420 nan 0.000 0.225 230 P C 0.618 177.828 177.300 -0.150 0.000 1.148 230 P CA 0.844 63.900 63.100 -0.074 0.000 0.779 230 P CB 0.454 32.126 31.700 -0.046 0.000 0.780 231 N N -0.808 117.738 118.700 -0.256 0.000 2.214 231 N HA 0.046 4.785 4.740 -0.001 0.000 0.214 231 N C 1.511 176.576 175.510 -0.740 0.000 1.132 231 N CA -0.249 52.471 53.050 -0.551 0.000 0.856 231 N CB -0.009 37.950 38.487 -0.880 0.000 1.020 231 N HN 0.056 nan 8.380 nan 0.000 0.509 232 L N 1.809 122.763 121.223 -0.447 0.000 1.963 232 L HA -0.221 4.118 4.340 -0.001 0.000 0.220 232 L C 2.064 178.618 176.870 -0.528 0.000 1.076 232 L CA 2.062 56.630 54.840 -0.453 0.000 0.772 232 L CB -0.757 40.994 42.059 -0.513 0.000 0.892 232 L HN 0.266 nan 8.230 nan 0.000 0.435 233 H N -0.746 118.160 119.070 -0.273 0.000 2.457 233 H HA -0.092 4.463 4.556 -0.001 0.000 0.294 233 H C 2.370 177.618 175.328 -0.133 0.000 1.064 233 H CA 1.417 57.318 56.048 -0.245 0.000 1.330 233 H CB -0.126 29.466 29.762 -0.283 0.000 1.395 233 H HN 0.417 nan 8.280 nan 0.000 0.541 234 R N 0.303 120.753 120.500 -0.085 0.000 2.075 234 R HA -0.149 4.190 4.340 -0.001 0.000 0.232 234 R C 1.656 178.047 176.300 0.150 0.000 1.126 234 R CA 1.131 57.222 56.100 -0.015 0.000 0.963 234 R CB -0.064 30.171 30.300 -0.108 0.000 0.858 234 R HN 0.184 nan 8.270 nan 0.000 0.435 235 Y N 0.944 121.289 120.300 0.075 0.000 2.200 235 Y HA -0.119 4.430 4.550 -0.001 0.000 0.290 235 Y C 2.210 178.212 175.900 0.170 0.000 1.137 235 Y CA 0.724 58.931 58.100 0.178 0.000 1.163 235 Y CB -0.652 37.862 38.460 0.089 0.000 0.988 235 Y HN 0.042 nan 8.280 nan 0.000 0.518 236 L N -0.586 120.737 121.223 0.167 0.000 2.093 236 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 236 L C 2.278 179.244 176.870 0.161 0.000 1.085 236 L CA 1.262 56.172 54.840 0.116 0.000 0.755 236 L CB -0.653 41.391 42.059 -0.025 0.000 0.904 236 L HN 0.229 nan 8.230 nan 0.000 0.435 237 Q N -0.198 119.679 119.800 0.129 0.000 2.119 237 Q HA -0.231 4.108 4.340 -0.001 0.000 0.201 237 Q C 2.127 178.215 176.000 0.146 0.000 0.972 237 Q CA 1.372 57.236 55.803 0.102 0.000 0.847 237 Q CB -0.013 28.753 28.738 0.046 0.000 0.903 237 Q HN 0.465 nan 8.270 nan 0.000 0.433 238 E N 0.743 121.063 120.200 0.201 0.000 2.106 238 E HA -0.205 4.145 4.350 -0.001 0.000 0.192 238 E C 2.000 178.632 176.600 0.052 0.000 0.984 238 E CA 0.776 57.287 56.400 0.185 0.000 0.806 238 E CB -0.018 29.871 29.700 0.316 0.000 0.750 238 E HN 0.309 nan 8.360 nan 0.000 0.458 239 M N -0.257 119.430 119.600 0.144 0.000 2.159 239 M HA -0.219 4.261 4.480 -0.001 0.000 0.263 239 M C 2.122 178.473 176.300 0.085 0.000 1.063 239 M CA 2.011 57.295 55.300 -0.028 0.000 1.110 239 M CB -0.222 32.624 32.600 0.410 0.000 1.374 239 M HN 0.236 nan 8.290 nan 0.000 0.411 240 H N -0.462 118.695 119.070 0.144 0.000 2.389 240 H HA -0.135 4.420 4.556 -0.001 0.000 0.299 240 H C 2.133 177.492 175.328 0.051 0.000 1.081 240 H CA 1.746 57.923 56.048 0.214 0.000 1.345 240 H CB 0.174 30.023 29.762 0.145 0.000 1.393 240 H HN 0.396 nan 8.280 nan 0.000 0.520 241 E N 1.102 121.425 120.200 0.204 0.000 2.046 241 E HA -0.133 4.217 4.350 -0.001 0.000 0.190 241 E C 1.595 178.178 176.600 -0.029 0.000 0.982 241 E CA 1.126 57.577 56.400 0.086 0.000 0.800 241 E CB 0.112 29.853 29.700 0.069 0.000 0.756 241 E HN 0.524 nan 8.360 nan 0.000 0.449 242 K N -0.345 119.996 120.400 -0.098 0.000 2.400 242 K HA 0.056 4.376 4.320 -0.001 0.000 0.194 242 K C 1.734 178.329 176.600 -0.009 0.000 1.033 242 K CA 0.290 56.540 56.287 -0.062 0.000 1.021 242 K CB 0.950 33.312 32.500 -0.231 0.000 0.808 242 K HN -0.011 nan 8.250 nan 0.000 0.505 243 V N -0.834 118.983 119.914 -0.163 0.000 3.668 243 V HA -0.005 4.115 4.120 -0.001 0.000 0.199 243 V C 1.278 177.214 176.094 -0.263 0.000 1.241 243 V CA 0.251 62.431 62.300 -0.200 0.000 1.308 243 V CB -0.387 31.125 31.823 -0.517 0.000 1.411 243 V HN -0.016 nan 8.190 nan 0.000 0.535 244 F N 1.459 121.401 119.950 -0.013 0.000 2.269 244 F HA -0.136 4.391 4.527 -0.001 0.000 0.301 244 F C 2.039 177.752 175.800 -0.145 0.000 1.082 244 F CA 1.770 59.717 58.000 -0.089 0.000 1.360 244 F CB -0.579 38.231 39.000 -0.317 0.000 1.041 244 F HN 0.259 nan 8.300 nan 0.000 0.512 245 D N -1.270 119.036 120.400 -0.157 0.000 2.263 245 D HA -0.158 4.481 4.640 -0.001 0.000 0.208 245 D C 1.734 177.885 176.300 -0.248 0.000 0.971 245 D CA 1.078 54.979 54.000 -0.165 0.000 0.867 245 D CB -0.057 40.582 40.800 -0.268 0.000 0.929 245 D HN 0.263 nan 8.370 nan 0.000 0.492 246 H N -1.819 117.278 119.070 0.045 0.000 2.551 246 H HA 0.176 4.731 4.556 -0.001 0.000 0.271 246 H C -0.314 174.769 175.328 -0.408 0.000 0.984 246 H CA 0.257 56.208 56.048 -0.163 0.000 1.164 246 H CB 0.103 29.712 29.762 -0.255 0.000 1.437 246 H HN 0.207 nan 8.280 nan 0.000 0.550 247 Y N 0.229 120.606 120.300 0.128 0.000 2.698 247 Y HA 0.224 4.773 4.550 -0.001 0.000 0.332 247 Y C 0.237 176.256 175.900 0.198 0.000 1.119 247 Y CA -1.339 56.857 58.100 0.161 0.000 1.109 247 Y CB 1.207 39.766 38.460 0.165 0.000 1.308 247 Y HN -0.057 nan 8.280 nan 0.000 0.499 248 D N -0.195 120.448 120.400 0.405 0.000 2.957 248 D HA 0.439 5.079 4.640 -0.001 0.000 0.352 248 D C -0.816 175.747 176.300 0.438 0.000 1.352 248 D CA -0.254 53.968 54.000 0.370 0.000 0.831 248 D CB -0.119 40.864 40.800 0.306 0.000 1.147 248 D HN 0.584 nan 8.370 nan 0.000 0.467 249 A N -0.065 123.025 122.820 0.450 0.000 2.295 249 A HA 0.599 4.918 4.320 -0.001 0.000 0.318 249 A C -0.158 177.602 177.584 0.295 0.000 1.134 249 A CA -0.797 51.500 52.037 0.433 0.000 0.827 249 A CB 1.703 20.962 19.000 0.432 0.000 1.136 249 A HN 0.267 nan 8.150 nan 0.000 0.493 250 V N 1.880 121.915 119.914 0.201 0.000 2.607 250 V HA 0.608 4.728 4.120 -0.001 0.000 0.289 250 V C 0.409 176.377 176.094 -0.210 0.000 1.053 250 V CA 0.521 62.681 62.300 -0.233 0.000 0.996 250 V CB 1.456 32.932 31.823 -0.578 0.000 0.995 250 V HN 1.179 nan 8.190 nan 0.000 0.476 251 T N 4.242 118.577 114.554 -0.365 0.000 2.829 251 T HA 0.853 5.202 4.350 -0.001 0.000 0.280 251 T C -0.488 174.082 174.700 -0.217 0.000 0.999 251 T CA -0.220 61.735 62.100 -0.240 0.000 0.983 251 T CB 1.602 70.234 68.868 -0.393 0.000 0.968 251 T HN 1.331 nan 8.240 nan 0.000 0.446 252 A N 1.940 124.725 122.820 -0.058 0.000 2.356 252 A HA 0.902 5.221 4.320 -0.001 0.000 0.310 252 A C 0.122 177.771 177.584 0.109 0.000 1.075 252 A CA -0.798 51.171 52.037 -0.114 0.000 0.746 252 A CB 1.427 20.290 19.000 -0.229 0.000 1.221 252 A HN 1.332 nan 8.150 nan 0.000 0.443 253 G N 0.625 109.464 108.800 0.065 0.000 2.461 253 G HA2 0.526 4.486 3.960 -0.001 0.000 0.323 253 G HA3 0.526 4.486 3.960 -0.001 0.000 0.323 253 G C -0.618 174.376 174.900 0.156 0.000 1.229 253 G CA -0.361 44.821 45.100 0.136 0.000 0.941 253 G HN 0.760 nan 8.290 nan 0.000 0.477 254 E N 2.866 123.157 120.200 0.151 0.000 1.996 254 E HA 0.166 4.515 4.350 -0.001 0.000 0.280 254 E C -0.104 176.579 176.600 0.138 0.000 1.092 254 E CA -0.417 56.083 56.400 0.167 0.000 0.862 254 E CB 0.389 30.135 29.700 0.078 0.000 1.066 254 E HN 0.374 nan 8.360 nan 0.000 0.396 255 I N 6.527 127.151 120.570 0.090 0.000 2.191 255 I HA 0.089 4.259 4.170 -0.001 0.000 0.289 255 I C -0.035 176.096 176.117 0.024 0.000 1.141 255 I CA -0.498 60.714 61.300 -0.146 0.000 1.430 255 I CB -0.479 37.243 38.000 -0.464 0.000 1.497 255 I HN 0.439 nan 8.210 nan 0.000 0.636 256 F N 4.005 123.838 119.950 -0.195 0.000 2.467 256 F HA 0.524 5.050 4.527 -0.001 0.000 0.362 256 F C 1.262 176.768 175.800 -0.491 0.000 1.090 256 F CA 0.043 57.631 58.000 -0.686 0.000 1.202 256 F CB 0.655 39.248 39.000 -0.678 0.000 1.113 256 F HN 0.564 nan 8.300 nan 0.000 0.541 257 G N 3.633 111.826 108.800 -1.011 0.000 2.253 257 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.251 257 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.251 257 G C 0.277 174.932 174.900 -0.409 0.000 0.998 257 G CA -0.001 44.597 45.100 -0.837 0.000 0.621 257 G HN 1.338 nan 8.290 nan 0.000 0.524 258 A N 1.290 123.947 122.820 -0.271 0.000 2.388 258 A HA 0.686 5.005 4.320 -0.001 0.000 0.257 258 A C -1.564 175.963 177.584 -0.094 0.000 1.095 258 A CA -0.627 51.332 52.037 -0.129 0.000 0.791 258 A CB 0.242 19.203 19.000 -0.065 0.000 1.029 258 A HN 0.214 nan 8.150 nan 0.000 0.489 259 P HA 0.101 nan 4.420 nan 0.000 0.271 259 P C 0.963 178.257 177.300 -0.010 0.000 1.218 259 P CA -0.543 62.534 63.100 -0.038 0.000 0.780 259 P CB 0.506 32.190 31.700 -0.027 0.000 0.901 260 L N 3.335 124.550 121.223 -0.013 0.000 2.081 260 L HA -0.214 4.125 4.340 -0.001 0.000 0.212 260 L C 1.754 178.631 176.870 0.011 0.000 1.080 260 L CA 1.944 56.780 54.840 -0.006 0.000 0.754 260 L CB -1.197 40.853 42.059 -0.015 0.000 0.893 260 L HN 0.463 nan 8.230 nan 0.000 0.433 261 N N -0.961 117.747 118.700 0.013 0.000 2.573 261 N HA -0.205 4.535 4.740 -0.001 0.000 0.187 261 N C 1.410 176.946 175.510 0.042 0.000 1.107 261 N CA 1.055 54.117 53.050 0.020 0.000 0.918 261 N CB -0.282 38.210 38.487 0.008 0.000 0.966 261 N HN 0.625 nan 8.380 nan 0.000 0.448 262 Q N -0.131 119.718 119.800 0.081 0.000 2.396 262 Q HA 0.177 4.516 4.340 -0.001 0.000 0.209 262 Q C 1.889 178.059 176.000 0.283 0.000 0.906 262 Q CA -0.013 55.882 55.803 0.154 0.000 0.927 262 Q CB 0.490 29.355 28.738 0.212 0.000 1.069 262 Q HN 0.128 nan 8.270 nan 0.000 0.523 263 V N 1.893 121.927 119.914 0.199 0.000 2.380 263 V HA -0.223 3.896 4.120 -0.001 0.000 0.251 263 V C -0.869 175.371 176.094 0.244 0.000 1.063 263 V CA 2.028 64.445 62.300 0.195 0.000 1.055 263 V CB -1.388 30.451 31.823 0.027 0.000 0.657 263 V HN 0.261 nan 8.190 nan 0.000 0.455 264 P HA -0.144 nan 4.420 nan 0.000 0.218 264 P C 1.803 179.135 177.300 0.053 0.000 1.148 264 P CA 1.320 64.473 63.100 0.088 0.000 0.822 264 P CB -0.098 31.630 31.700 0.046 0.000 0.784 265 L N -2.958 118.255 121.223 -0.015 0.000 2.131 265 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 265 L C 2.054 178.781 176.870 -0.239 0.000 1.092 265 L CA 1.407 56.051 54.840 -0.326 0.000 0.759 265 L CB -0.922 40.629 42.059 -0.847 0.000 0.903 265 L HN -0.039 nan 8.230 nan 0.000 0.435 266 F N 0.048 119.991 119.950 -0.012 0.000 2.335 266 F HA -0.008 4.519 4.527 -0.001 0.000 0.296 266 F C 2.075 177.887 175.800 0.019 0.000 1.091 266 F CA 0.801 58.838 58.000 0.061 0.000 1.399 266 F CB -0.206 38.831 39.000 0.062 0.000 1.067 266 F HN 0.024 nan 8.300 nan 0.000 0.520 267 I N -3.988 116.714 120.570 0.220 0.000 4.082 267 I HA 0.214 4.383 4.170 -0.001 0.000 0.337 267 I C 0.241 176.453 176.117 0.157 0.000 1.352 267 I CA -0.249 61.146 61.300 0.158 0.000 1.097 267 I CB -0.104 37.977 38.000 0.136 0.000 1.048 267 I HN -0.210 nan 8.210 nan 0.000 0.393 268 D N 2.979 123.451 120.400 0.120 0.000 2.412 268 D HA -0.042 4.598 4.640 -0.001 0.000 0.257 268 D C 1.526 177.896 176.300 0.117 0.000 1.217 268 D CA 0.786 54.864 54.000 0.130 0.000 0.897 268 D CB 1.432 42.263 40.800 0.052 0.000 1.132 268 D HN 0.421 nan 8.370 nan 0.000 0.493 269 S N 4.457 120.275 115.700 0.196 0.000 2.419 269 S HA -0.220 4.250 4.470 -0.001 0.000 0.235 269 S C 1.633 176.273 174.600 0.066 0.000 1.019 269 S CA 0.746 59.051 58.200 0.175 0.000 0.982 269 S CB -0.079 63.277 63.200 0.259 0.000 0.789 269 S HN 0.576 nan 8.310 nan 0.000 0.490 270 R N 0.887 121.375 120.500 -0.020 0.000 2.189 270 R HA 0.162 4.502 4.340 -0.001 0.000 0.223 270 R C 2.474 178.711 176.300 -0.105 0.000 1.092 270 R CA 1.046 57.079 56.100 -0.112 0.000 0.989 270 R CB -0.219 29.922 30.300 -0.264 0.000 0.876 270 R HN 0.459 nan 8.270 nan 0.000 0.457 271 R N 0.877 121.323 120.500 -0.090 0.000 2.240 271 R HA 0.058 4.398 4.340 -0.001 0.000 0.203 271 R C -0.014 176.198 176.300 -0.145 0.000 1.011 271 R CA 0.187 56.222 56.100 -0.108 0.000 1.007 271 R CB 0.080 30.318 30.300 -0.105 0.000 0.911 271 R HN 0.026 nan 8.270 nan 0.000 0.468 272 K N 0.814 121.109 120.400 -0.174 0.000 3.653 272 K HA -0.257 4.063 4.320 -0.001 0.000 0.275 272 K C -0.407 175.972 176.600 -0.368 0.000 0.962 272 K CA 0.739 56.749 56.287 -0.461 0.000 0.773 272 K CB -0.956 31.149 32.500 -0.657 0.000 1.463 272 K HN 0.458 nan 8.250 nan 0.000 0.450 273 E N -0.195 119.991 120.200 -0.023 0.000 3.161 273 E HA 0.312 4.661 4.350 -0.001 0.000 0.197 273 E C 0.235 176.931 176.600 0.159 0.000 1.204 273 E CA -0.393 56.068 56.400 0.102 0.000 1.180 273 E CB 0.473 30.207 29.700 0.056 0.000 2.346 273 E HN 0.163 nan 8.360 nan 0.000 0.537 274 L N 1.579 122.855 121.223 0.089 0.000 2.341 274 L HA 0.308 4.647 4.340 -0.001 0.000 0.267 274 L C 0.256 177.125 176.870 -0.002 0.000 1.009 274 L CA -0.671 54.171 54.840 0.003 0.000 0.819 274 L CB 1.649 43.713 42.059 0.008 0.000 1.323 274 L HN 0.179 nan 8.230 nan 0.000 0.425 275 D N 1.387 121.698 120.400 -0.149 0.000 2.137 275 D HA 0.041 4.680 4.640 -0.001 0.000 0.202 275 D C 0.322 176.529 176.300 -0.155 0.000 0.970 275 D CA 1.364 55.208 54.000 -0.259 0.000 0.837 275 D CB 0.432 40.711 40.800 -0.867 0.000 0.981 275 D HN 0.464 nan 8.370 nan 0.000 0.475 276 M N -1.421 118.061 119.600 -0.196 0.000 2.622 276 M HA 0.695 5.175 4.480 -0.001 0.000 0.276 276 M C -1.834 174.346 176.300 -0.200 0.000 1.265 276 M CA -1.132 54.108 55.300 -0.100 0.000 0.850 276 M CB 2.906 35.476 32.600 -0.051 0.000 1.720 276 M HN -0.234 nan 8.290 nan 0.000 0.465 277 A N 1.200 123.884 122.820 -0.226 0.000 2.374 277 A HA 0.884 5.204 4.320 -0.001 0.000 0.317 277 A C -1.853 175.535 177.584 -0.326 0.000 1.094 277 A CA -0.530 51.368 52.037 -0.231 0.000 0.765 277 A CB 1.064 19.987 19.000 -0.129 0.000 1.268 277 A HN 0.704 nan 8.150 nan 0.000 0.438 278 F N 1.681 121.538 119.950 -0.156 0.000 2.385 278 F HA 0.481 5.008 4.527 -0.001 0.000 0.360 278 F C 1.131 176.928 175.800 -0.006 0.000 1.122 278 F CA 0.077 58.020 58.000 -0.095 0.000 1.090 278 F CB 2.074 40.896 39.000 -0.296 0.000 1.150 278 F HN 0.635 nan 8.300 nan 0.000 0.472 279 T N -1.182 113.472 114.554 0.165 0.000 2.948 279 T HA 0.463 4.813 4.350 -0.001 0.000 0.285 279 T C 0.140 174.911 174.700 0.118 0.000 1.019 279 T CA -0.464 61.732 62.100 0.159 0.000 1.013 279 T CB 1.310 70.190 68.868 0.020 0.000 1.117 279 T HN 0.287 nan 8.240 nan 0.000 0.533 280 F N -0.251 119.734 119.950 0.059 0.000 2.704 280 F HA 0.268 4.795 4.527 -0.001 0.000 0.304 280 F C 1.529 177.346 175.800 0.028 0.000 1.094 280 F CA -0.765 57.287 58.000 0.087 0.000 1.275 280 F CB -0.415 38.676 39.000 0.152 0.000 1.073 280 F HN 0.532 nan 8.300 nan 0.000 0.586 281 D N 0.525 121.004 120.400 0.131 0.000 2.116 281 D HA -0.224 4.415 4.640 -0.001 0.000 0.193 281 D C 2.186 178.508 176.300 0.037 0.000 0.998 281 D CA 1.411 55.451 54.000 0.066 0.000 0.836 281 D CB -0.181 40.617 40.800 -0.003 0.000 0.951 281 D HN 0.154 nan 8.370 nan 0.000 0.449 282 L N 0.032 121.179 121.223 -0.126 0.000 2.068 282 L HA 0.116 4.455 4.340 -0.001 0.000 0.204 282 L C 1.880 178.751 176.870 0.001 0.000 1.076 282 L CA 1.199 55.897 54.840 -0.238 0.000 0.753 282 L CB -0.385 41.340 42.059 -0.557 0.000 0.910 282 L HN 0.065 nan 8.230 nan 0.000 0.439 283 I N -0.753 119.808 120.570 -0.014 0.000 2.614 283 I HA -0.144 4.026 4.170 -0.001 0.000 0.258 283 I C 1.213 177.560 176.117 0.384 0.000 1.189 283 I CA 0.752 62.209 61.300 0.262 0.000 1.462 283 I CB -0.113 37.942 38.000 0.092 0.000 1.092 283 I HN 0.240 nan 8.210 nan 0.000 0.442 284 R N -0.450 120.243 120.500 0.322 0.000 2.586 284 R HA 0.049 4.388 4.340 -0.001 0.000 0.336 284 R C 1.174 177.658 176.300 0.307 0.000 1.060 284 R CA -0.130 56.151 56.100 0.300 0.000 1.079 284 R CB -0.326 30.145 30.300 0.284 0.000 1.317 284 R HN 0.478 nan 8.270 nan 0.000 0.568 285 Y N 1.389 121.779 120.300 0.149 0.000 2.403 285 Y HA -0.100 4.449 4.550 -0.001 0.000 0.291 285 Y C 0.525 176.483 175.900 0.096 0.000 1.143 285 Y CA 0.743 58.905 58.100 0.103 0.000 1.257 285 Y CB -0.244 38.277 38.460 0.103 0.000 0.984 285 Y HN -0.057 nan 8.280 nan 0.000 0.550 286 D N -0.553 119.735 120.400 -0.187 0.000 2.623 286 D HA 0.188 4.828 4.640 -0.001 0.000 0.252 286 D C -0.297 175.947 176.300 -0.094 0.000 1.294 286 D CA -0.313 53.494 54.000 -0.320 0.000 0.824 286 D CB -0.239 40.292 40.800 -0.450 0.000 1.070 286 D HN 0.152 nan 8.370 nan 0.000 0.487 287 R N 0.826 121.314 120.500 -0.020 0.000 2.393 287 R HA 0.699 5.039 4.340 -0.001 0.000 0.310 287 R C -0.324 175.945 176.300 -0.051 0.000 0.968 287 R CA -0.483 55.603 56.100 -0.022 0.000 0.867 287 R CB 1.230 31.551 30.300 0.035 0.000 1.124 287 R HN 0.075 nan 8.270 nan 0.000 0.450 288 A N 4.056 126.820 122.820 -0.094 0.000 2.406 288 A HA 0.143 4.462 4.320 -0.001 0.000 0.243 288 A C 1.094 178.622 177.584 -0.093 0.000 1.082 288 A CA -0.255 51.705 52.037 -0.128 0.000 0.786 288 A CB 0.099 18.975 19.000 -0.207 0.000 1.029 288 A HN 0.938 nan 8.150 nan 0.000 0.495 289 L N 0.057 121.227 121.223 -0.088 0.000 2.261 289 L HA -0.191 4.148 4.340 -0.001 0.000 0.216 289 L C 1.728 178.601 176.870 0.004 0.000 1.114 289 L CA 1.834 56.645 54.840 -0.048 0.000 0.777 289 L CB -0.528 41.501 42.059 -0.051 0.000 0.910 289 L HN 0.979 nan 8.230 nan 0.000 0.440 290 D N -0.760 119.611 120.400 -0.049 0.000 2.355 290 D HA -0.139 4.500 4.640 -0.001 0.000 0.218 290 D C 1.003 177.325 176.300 0.035 0.000 1.004 290 D CA 0.017 54.023 54.000 0.011 0.000 0.880 290 D CB -0.039 40.634 40.800 -0.213 0.000 0.911 290 D HN 0.204 nan 8.370 nan 0.000 0.528 291 R N -1.682 118.810 120.500 -0.013 0.000 3.954 291 R HA -0.141 4.199 4.340 -0.001 0.000 0.422 291 R C 0.202 176.482 176.300 -0.033 0.000 1.091 291 R CA 1.370 57.517 56.100 0.077 0.000 1.168 291 R CB -2.351 28.152 30.300 0.339 0.000 1.752 291 R HN 0.634 nan 8.270 nan 0.000 0.547 292 W N -1.358 119.645 121.300 -0.495 0.000 2.534 292 W HA 0.353 5.012 4.660 -0.001 0.000 0.339 292 W C -0.120 176.084 176.519 -0.524 0.000 0.961 292 W CA -0.265 56.688 57.345 -0.654 0.000 1.545 292 W CB -0.071 28.660 29.460 -1.215 0.000 1.104 292 W HN -0.046 nan 8.180 nan 0.000 0.538 293 H N 1.595 120.320 119.070 -0.576 0.000 2.595 293 H HA 0.521 5.076 4.556 -0.001 0.000 0.346 293 H C 0.500 175.668 175.328 -0.266 0.000 1.181 293 H CA 0.383 56.150 56.048 -0.469 0.000 1.242 293 H CB 2.042 31.427 29.762 -0.630 0.000 1.652 293 H HN -0.169 nan 8.280 nan 0.000 0.548 294 T N -0.748 113.775 114.554 -0.052 0.000 2.942 294 T HA 0.710 5.060 4.350 -0.001 0.000 0.289 294 T C -0.356 174.294 174.700 -0.083 0.000 1.044 294 T CA -0.909 61.151 62.100 -0.067 0.000 1.023 294 T CB 1.074 69.917 68.868 -0.043 0.000 1.123 294 T HN 0.394 nan 8.240 nan 0.000 0.512 295 I N 1.613 122.121 120.570 -0.103 0.000 2.499 295 I HA 0.367 4.537 4.170 -0.001 0.000 0.288 295 I C -2.645 173.395 176.117 -0.127 0.000 1.048 295 I CA -2.739 58.490 61.300 -0.117 0.000 1.062 295 I CB 2.606 40.526 38.000 -0.133 0.000 1.238 295 I HN 0.434 nan 8.210 nan 0.000 0.426 296 P HA 0.153 nan 4.420 nan 0.000 0.264 296 P C -0.823 176.407 177.300 -0.117 0.000 1.193 296 P CA -0.058 62.992 63.100 -0.082 0.000 0.763 296 P CB 0.479 32.151 31.700 -0.047 0.000 0.810 297 R N 1.145 121.565 120.500 -0.134 0.000 2.905 297 R HA 0.764 5.103 4.340 -0.001 0.000 0.260 297 R C 0.230 176.537 176.300 0.012 0.000 1.086 297 R CA -0.551 55.469 56.100 -0.133 0.000 0.978 297 R CB 1.200 31.235 30.300 -0.441 0.000 1.215 297 R HN 0.485 nan 8.270 nan 0.000 0.480 298 T N -3.014 111.587 114.554 0.078 0.000 2.831 298 T HA 0.269 4.619 4.350 -0.001 0.000 0.287 298 T C 0.815 175.573 174.700 0.096 0.000 1.070 298 T CA -0.778 61.366 62.100 0.072 0.000 1.010 298 T CB 0.860 69.739 68.868 0.018 0.000 1.264 298 T HN 0.302 nan 8.240 nan 0.000 0.532 299 L N 1.241 122.434 121.223 -0.050 0.000 2.191 299 L HA 0.195 4.534 4.340 -0.001 0.000 0.212 299 L C 2.688 179.479 176.870 -0.132 0.000 1.103 299 L CA 2.437 57.129 54.840 -0.245 0.000 0.769 299 L CB -1.377 40.394 42.059 -0.480 0.000 0.908 299 L HN 0.898 nan 8.230 nan 0.000 0.438 300 A N -0.598 122.189 122.820 -0.055 0.000 1.883 300 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 300 A C 2.021 179.614 177.584 0.015 0.000 1.186 300 A CA 1.983 54.003 52.037 -0.029 0.000 0.624 300 A CB -0.805 18.189 19.000 -0.010 0.000 0.822 300 A HN 0.574 nan 8.150 nan 0.000 0.444 301 D N -1.172 119.284 120.400 0.095 0.000 2.117 301 D HA -0.142 4.498 4.640 -0.001 0.000 0.197 301 D C 1.706 178.127 176.300 0.202 0.000 0.987 301 D CA 1.449 55.555 54.000 0.177 0.000 0.829 301 D CB -0.425 40.528 40.800 0.255 0.000 0.961 301 D HN 0.503 nan 8.370 nan 0.000 0.460 302 F N 2.694 122.648 119.950 0.006 0.000 2.102 302 F HA -0.188 4.339 4.527 -0.001 0.000 0.298 302 F C 2.498 178.056 175.800 -0.403 0.000 1.105 302 F CA 1.635 59.428 58.000 -0.345 0.000 1.239 302 F CB -0.010 38.733 39.000 -0.429 0.000 0.991 302 F HN -0.142 nan 8.300 nan 0.000 0.474 303 R N 0.093 120.464 120.500 -0.215 0.000 2.093 303 R HA -0.099 4.241 4.340 -0.001 0.000 0.224 303 R C 1.960 178.145 176.300 -0.192 0.000 1.101 303 R CA 1.498 57.373 56.100 -0.376 0.000 0.979 303 R CB -1.044 29.001 30.300 -0.425 0.000 0.877 303 R HN 0.369 nan 8.270 nan 0.000 0.441 304 Q N 0.694 120.430 119.800 -0.107 0.000 2.167 304 Q HA -0.057 4.282 4.340 -0.001 0.000 0.202 304 Q C 1.806 177.757 176.000 -0.081 0.000 0.970 304 Q CA 2.131 57.901 55.803 -0.055 0.000 0.855 304 Q CB 0.058 28.784 28.738 -0.020 0.000 0.911 304 Q HN 0.398 nan 8.270 nan 0.000 0.438 305 T N 1.017 115.495 114.554 -0.126 0.000 2.737 305 T HA -0.105 4.244 4.350 -0.001 0.000 0.265 305 T C 1.820 176.388 174.700 -0.220 0.000 1.038 305 T CA 0.935 62.944 62.100 -0.150 0.000 1.144 305 T CB -0.185 68.585 68.868 -0.163 0.000 0.866 305 T HN 0.201 nan 8.240 nan 0.000 0.434 306 I N 1.571 121.937 120.570 -0.339 0.000 2.151 306 I HA -0.243 3.926 4.170 -0.001 0.000 0.243 306 I C 2.334 178.320 176.117 -0.219 0.000 1.080 306 I CA 1.382 62.481 61.300 -0.335 0.000 1.339 306 I CB -0.461 37.284 38.000 -0.424 0.000 1.039 306 I HN 0.207 nan 8.210 nan 0.000 0.409 307 D N 1.057 121.403 120.400 -0.090 0.000 2.123 307 D HA -0.195 4.445 4.640 -0.001 0.000 0.196 307 D C 2.145 178.435 176.300 -0.015 0.000 0.992 307 D CA 1.392 55.417 54.000 0.041 0.000 0.833 307 D CB -0.279 40.576 40.800 0.091 0.000 0.954 307 D HN 0.382 nan 8.370 nan 0.000 0.455 308 K N 0.384 120.756 120.400 -0.047 0.000 2.057 308 K HA -0.054 4.266 4.320 -0.001 0.000 0.206 308 K C 2.272 178.835 176.600 -0.063 0.000 1.050 308 K CA 0.485 56.746 56.287 -0.043 0.000 0.935 308 K CB -0.077 32.398 32.500 -0.041 0.000 0.715 308 K HN -0.019 nan 8.250 nan 0.000 0.439 309 V N 1.741 121.593 119.914 -0.103 0.000 2.295 309 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 309 V C 1.998 178.010 176.094 -0.137 0.000 1.049 309 V CA 2.194 64.420 62.300 -0.123 0.000 1.024 309 V CB -0.448 31.274 31.823 -0.169 0.000 0.648 309 V HN 0.369 nan 8.190 nan 0.000 0.447 310 D N 0.186 120.481 120.400 -0.174 0.000 2.123 310 D HA -0.161 4.478 4.640 -0.001 0.000 0.196 310 D C 2.074 178.324 176.300 -0.083 0.000 0.992 310 D CA 1.493 55.381 54.000 -0.186 0.000 0.833 310 D CB -0.154 40.493 40.800 -0.255 0.000 0.954 310 D HN 0.380 nan 8.370 nan 0.000 0.455 311 A N -0.165 122.634 122.820 -0.035 0.000 1.972 311 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 311 A C 2.161 179.741 177.584 -0.006 0.000 1.169 311 A CA 0.920 52.955 52.037 -0.002 0.000 0.635 311 A CB -0.676 18.329 19.000 0.008 0.000 0.810 311 A HN 0.342 nan 8.150 nan 0.000 0.446 312 I N -0.052 120.504 120.570 -0.023 0.000 2.454 312 I HA -0.180 3.990 4.170 -0.001 0.000 0.254 312 I C 2.616 178.736 176.117 0.006 0.000 1.156 312 I CA 0.896 62.191 61.300 -0.009 0.000 1.433 312 I CB -0.421 37.566 38.000 -0.021 0.000 1.082 312 I HN 0.314 nan 8.210 nan 0.000 0.432 313 A N -0.223 122.587 122.820 -0.017 0.000 2.067 313 A HA 0.239 4.558 4.320 -0.001 0.000 0.219 313 A C 1.904 179.527 177.584 0.066 0.000 1.158 313 A CA 1.083 53.129 52.037 0.015 0.000 0.661 313 A CB -1.201 17.768 19.000 -0.051 0.000 0.801 313 A HN 0.558 nan 8.150 nan 0.000 0.452 314 G N -1.693 107.135 108.800 0.046 0.000 2.596 314 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.295 314 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.295 314 G C 0.888 175.817 174.900 0.047 0.000 1.240 314 G CA 1.647 46.783 45.100 0.061 0.000 0.985 314 G HN 1.340 nan 8.290 nan 0.000 0.555 315 E N -2.246 117.968 120.200 0.023 0.000 2.340 315 E HA 0.412 4.762 4.350 -0.001 0.000 0.198 315 E C 1.966 178.373 176.600 -0.322 0.000 0.961 315 E CA 1.389 57.689 56.400 -0.166 0.000 0.905 315 E CB 0.027 29.555 29.700 -0.288 0.000 0.884 315 E HN 0.771 nan 8.360 nan 0.000 0.491 316 Y N -0.344 120.016 120.300 0.100 0.000 2.467 316 Y HA 0.465 5.015 4.550 -0.001 0.000 0.250 316 Y C 1.524 177.520 175.900 0.162 0.000 1.155 316 Y CA -0.235 57.932 58.100 0.112 0.000 1.249 316 Y CB 1.285 39.791 38.460 0.076 0.000 1.146 316 Y HN 0.332 nan 8.280 nan 0.000 0.524 317 G N -0.814 108.152 108.800 0.277 0.000 2.521 317 G HA2 0.372 4.332 3.960 -0.001 0.000 0.323 317 G HA3 0.372 4.332 3.960 -0.001 0.000 0.323 317 G C -1.699 173.433 174.900 0.387 0.000 1.211 317 G CA -0.496 44.769 45.100 0.275 0.000 0.979 317 G HN 0.202 nan 8.290 nan 0.000 0.490 318 W N 0.796 122.161 121.300 0.108 0.000 3.274 318 W HA 0.380 5.039 4.660 -0.001 0.000 0.327 318 W C -1.423 175.120 176.519 0.041 0.000 1.172 318 W CA -0.704 56.710 57.345 0.114 0.000 1.217 318 W CB 2.123 31.755 29.460 0.286 0.000 1.376 318 W HN 0.397 nan 8.180 nan 0.000 0.507 319 N N 1.976 120.269 118.700 -0.679 0.000 2.443 319 N HA 0.356 5.095 4.740 -0.001 0.000 0.293 319 N C -0.011 175.208 175.510 -0.485 0.000 1.159 319 N CA -0.011 52.759 53.050 -0.467 0.000 0.904 319 N CB 2.133 40.379 38.487 -0.402 0.000 1.214 319 N HN 0.317 nan 8.380 nan 0.000 0.513 320 T N -2.074 112.285 114.554 -0.326 0.000 2.927 320 T HA 0.646 4.995 4.350 -0.001 0.000 0.281 320 T C -0.560 174.140 174.700 -0.001 0.000 0.998 320 T CA -0.512 61.468 62.100 -0.200 0.000 1.019 320 T CB 0.905 69.311 68.868 -0.770 0.000 1.061 320 T HN 0.328 nan 8.240 nan 0.000 0.518 321 F N 2.369 122.368 119.950 0.083 0.000 2.561 321 F HA 0.682 5.208 4.527 -0.001 0.000 0.313 321 F C -1.864 174.106 175.800 0.284 0.000 1.126 321 F CA -1.676 56.335 58.000 0.018 0.000 0.918 321 F CB 1.678 40.637 39.000 -0.069 0.000 1.199 321 F HN 0.820 nan 8.300 nan 0.000 0.444 322 F N 4.342 123.841 119.950 -0.751 0.000 2.678 322 F HA 0.574 5.101 4.527 -0.001 0.000 0.308 322 F C -1.453 174.066 175.800 -0.469 0.000 1.118 322 F CA -1.112 56.723 58.000 -0.276 0.000 0.959 322 F CB 1.243 40.266 39.000 0.038 0.000 1.305 322 F HN 0.340 nan 8.300 nan 0.000 0.443 323 L N 1.522 122.770 121.223 0.041 0.000 2.766 323 L HA 0.603 4.943 4.340 -0.001 0.000 0.242 323 L C 0.529 177.658 176.870 0.432 0.000 1.136 323 L CA 0.260 55.157 54.840 0.095 0.000 0.933 323 L CB 0.774 42.921 42.059 0.145 0.000 1.241 323 L HN 0.983 nan 8.230 nan 0.000 0.522 324 G N 0.014 109.089 108.800 0.458 0.000 2.720 324 G HA2 0.507 4.466 3.960 -0.001 0.000 0.295 324 G HA3 0.507 4.466 3.960 -0.001 0.000 0.295 324 G C -1.799 173.167 174.900 0.111 0.000 1.437 324 G CA -0.347 44.939 45.100 0.310 0.000 0.886 324 G HN 0.106 nan 8.290 nan 0.000 0.509 325 N N -2.011 116.471 118.700 -0.364 0.000 3.277 325 N HA 0.239 4.978 4.740 -0.001 0.000 0.278 325 N C 0.609 175.394 175.510 -1.209 0.000 1.544 325 N CA -0.520 52.074 53.050 -0.760 0.000 0.869 325 N CB 0.368 38.621 38.487 -0.391 0.000 1.584 325 N HN 0.570 nan 8.380 nan 0.000 0.564 326 H N -2.022 116.458 119.070 -0.983 0.000 2.556 326 H HA 0.221 4.776 4.556 -0.001 0.000 0.268 326 H C -0.794 174.277 175.328 -0.429 0.000 0.996 326 H CA 0.567 56.170 56.048 -0.741 0.000 1.157 326 H CB -0.242 29.220 29.762 -0.501 0.000 1.355 326 H HN 0.506 nan 8.280 nan 0.000 0.597 327 D N 0.301 120.206 120.400 -0.826 0.000 2.501 327 D HA 0.190 4.830 4.640 -0.001 0.000 0.224 327 D C -0.229 175.902 176.300 -0.282 0.000 1.202 327 D CA -0.044 53.631 54.000 -0.541 0.000 0.829 327 D CB 0.510 40.961 40.800 -0.581 0.000 1.023 327 D HN 0.305 nan 8.370 nan 0.000 0.499 328 N N 0.441 118.983 118.700 -0.264 0.000 2.708 328 N HA 0.241 4.981 4.740 -0.001 0.000 0.257 328 N C -2.801 172.635 175.510 -0.123 0.000 1.373 328 N CA -1.028 51.931 53.050 -0.151 0.000 0.843 328 N CB 2.894 41.325 38.487 -0.094 0.000 1.503 328 N HN -0.212 nan 8.380 nan 0.000 0.504 329 P HA 0.055 nan 4.420 nan 0.000 0.271 329 P C -0.300 177.017 177.300 0.027 0.000 1.233 329 P CA -0.141 62.931 63.100 -0.048 0.000 0.789 329 P CB 0.817 32.438 31.700 -0.132 0.000 0.951 330 R N 0.913 121.467 120.500 0.089 0.000 2.570 330 R HA 0.112 4.452 4.340 -0.001 0.000 0.277 330 R C 1.709 178.143 176.300 0.224 0.000 1.039 330 R CA 0.287 56.478 56.100 0.152 0.000 1.065 330 R CB -0.046 30.336 30.300 0.136 0.000 0.964 330 R HN 0.564 nan 8.270 nan 0.000 0.428 331 A N 3.657 126.661 122.820 0.306 0.000 1.884 331 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 331 A C 2.087 179.882 177.584 0.352 0.000 1.197 331 A CA 2.170 54.471 52.037 0.440 0.000 0.637 331 A CB -0.649 18.610 19.000 0.430 0.000 0.827 331 A HN 0.549 nan 8.150 nan 0.000 0.450 332 V N -0.276 119.770 119.914 0.220 0.000 2.407 332 V HA -0.180 3.939 4.120 -0.001 0.000 0.248 332 V C 2.599 178.748 176.094 0.092 0.000 1.055 332 V CA 2.739 65.107 62.300 0.114 0.000 1.049 332 V CB -0.401 31.451 31.823 0.048 0.000 0.662 332 V HN 0.593 nan 8.190 nan 0.000 0.455 333 S N -1.526 114.243 115.700 0.115 0.000 2.371 333 S HA -0.170 4.300 4.470 -0.001 0.000 0.224 333 S C 1.794 176.475 174.600 0.135 0.000 1.029 333 S CA 1.428 59.688 58.200 0.100 0.000 0.978 333 S CB -0.457 62.798 63.200 0.091 0.000 0.833 333 S HN 0.859 nan 8.310 nan 0.000 0.466 334 H N -0.625 118.438 119.070 -0.011 0.000 2.307 334 H HA -0.001 4.555 4.556 -0.001 0.000 0.303 334 H C 1.112 176.331 175.328 -0.181 0.000 1.073 334 H CA 1.473 57.416 56.048 -0.174 0.000 1.338 334 H CB 0.027 29.561 29.762 -0.379 0.000 1.389 334 H HN 0.411 nan 8.280 nan 0.000 0.503 335 F N -0.218 119.770 119.950 0.064 0.000 2.717 335 F HA 0.257 4.784 4.527 -0.001 0.000 0.295 335 F C 1.569 177.422 175.800 0.088 0.000 1.117 335 F CA 0.363 58.377 58.000 0.024 0.000 1.361 335 F CB 0.555 39.569 39.000 0.023 0.000 1.112 335 F HN 0.126 nan 8.300 nan 0.000 0.594 336 G N -1.220 107.682 108.800 0.170 0.000 3.019 336 G HA2 0.265 4.225 3.960 -0.001 0.000 0.152 336 G HA3 0.265 4.225 3.960 -0.001 0.000 0.152 336 G C -1.385 173.493 174.900 -0.035 0.000 1.320 336 G CA -0.134 44.908 45.100 -0.097 0.000 1.013 336 G HN -0.036 nan 8.290 nan 0.000 0.593 337 D N 0.098 120.362 120.400 -0.227 0.000 2.473 337 D HA 0.194 4.834 4.640 -0.001 0.000 0.253 337 D C -0.432 175.855 176.300 -0.022 0.000 1.233 337 D CA -0.459 53.530 54.000 -0.019 0.000 0.908 337 D CB 1.483 42.316 40.800 0.055 0.000 1.170 337 D HN 0.277 nan 8.370 nan 0.000 0.558 338 D N 2.470 122.885 120.400 0.025 0.000 2.328 338 D HA -0.009 4.631 4.640 -0.001 0.000 0.226 338 D C 0.343 176.656 176.300 0.023 0.000 1.066 338 D CA -0.188 53.818 54.000 0.011 0.000 0.861 338 D CB -0.056 40.753 40.800 0.015 0.000 0.912 338 D HN 0.170 nan 8.370 nan 0.000 0.521 339 R N 0.848 121.392 120.500 0.074 0.000 2.623 339 R HA 0.117 4.456 4.340 -0.001 0.000 0.271 339 R C -1.466 174.826 176.300 -0.014 0.000 1.043 339 R CA -1.085 55.047 56.100 0.053 0.000 1.083 339 R CB 0.226 30.607 30.300 0.135 0.000 0.974 339 R HN -0.020 nan 8.270 nan 0.000 0.436 340 P HA -0.287 nan 4.420 nan 0.000 0.218 340 P C 0.967 178.163 177.300 -0.174 0.000 1.152 340 P CA 1.399 64.435 63.100 -0.105 0.000 0.857 340 P CB 0.124 31.762 31.700 -0.103 0.000 0.787 341 Q N -2.160 117.466 119.800 -0.290 0.000 2.432 341 Q HA -0.099 4.240 4.340 -0.001 0.000 0.205 341 Q C 1.208 176.805 176.000 -0.672 0.000 0.945 341 Q CA 1.132 56.625 55.803 -0.517 0.000 0.924 341 Q CB -0.808 27.505 28.738 -0.709 0.000 1.016 341 Q HN 0.438 nan 8.270 nan 0.000 0.503 342 W N 0.414 121.671 121.300 -0.072 0.000 2.868 342 W HA 0.366 5.026 4.660 -0.001 0.000 0.320 342 W C 2.255 178.613 176.519 -0.268 0.000 1.076 342 W CA -0.685 56.572 57.345 -0.147 0.000 1.576 342 W CB 0.621 30.008 29.460 -0.122 0.000 1.030 342 W HN 0.023 nan 8.180 nan 0.000 0.558 343 R N 1.721 122.209 120.500 -0.020 0.000 2.094 343 R HA -0.224 4.116 4.340 -0.001 0.000 0.239 343 R C 1.450 177.689 176.300 -0.102 0.000 1.137 343 R CA 2.444 58.498 56.100 -0.077 0.000 0.943 343 R CB -0.194 30.073 30.300 -0.055 0.000 0.850 343 R HN 0.224 nan 8.270 nan 0.000 0.433 344 E N -0.357 119.800 120.200 -0.072 0.000 2.072 344 E HA -0.146 4.204 4.350 -0.001 0.000 0.191 344 E C 1.978 178.523 176.600 -0.092 0.000 0.985 344 E CA 1.115 57.480 56.400 -0.058 0.000 0.801 344 E CB -0.114 29.561 29.700 -0.041 0.000 0.750 344 E HN 0.490 nan 8.360 nan 0.000 0.452 345 A N 1.362 124.134 122.820 -0.081 0.000 1.902 345 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 345 A C 2.347 179.806 177.584 -0.209 0.000 1.181 345 A CA 1.971 53.969 52.037 -0.066 0.000 0.623 345 A CB -0.679 18.409 19.000 0.147 0.000 0.818 345 A HN 0.331 nan 8.150 nan 0.000 0.443 346 S N 0.001 115.370 115.700 -0.552 0.000 2.387 346 S HA 0.118 4.588 4.470 -0.001 0.000 0.226 346 S C 2.089 176.412 174.600 -0.461 0.000 1.026 346 S CA 1.201 58.773 58.200 -1.047 0.000 0.972 346 S CB -0.596 61.431 63.200 -1.955 0.000 0.814 346 S HN 0.867 nan 8.310 nan 0.000 0.477 347 A N 2.222 124.901 122.820 -0.234 0.000 1.933 347 A HA -0.026 4.294 4.320 -0.001 0.000 0.218 347 A C 2.252 179.870 177.584 0.056 0.000 1.175 347 A CA 1.551 53.578 52.037 -0.015 0.000 0.628 347 A CB -0.566 18.474 19.000 0.068 0.000 0.814 347 A HN 0.605 nan 8.150 nan 0.000 0.444 348 K N -0.298 120.089 120.400 -0.022 0.000 2.057 348 K HA 0.016 4.336 4.320 -0.001 0.000 0.206 348 K C 2.316 178.957 176.600 0.069 0.000 1.050 348 K CA 0.992 57.270 56.287 -0.014 0.000 0.935 348 K CB -0.308 31.920 32.500 -0.453 0.000 0.715 348 K HN 0.427 nan 8.250 nan 0.000 0.439 349 A N 1.524 124.345 122.820 0.001 0.000 1.883 349 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 349 A C 2.096 179.725 177.584 0.076 0.000 1.186 349 A CA 1.354 53.435 52.037 0.073 0.000 0.624 349 A CB -0.722 18.372 19.000 0.156 0.000 0.822 349 A HN 0.168 nan 8.150 nan 0.000 0.444 350 L N -0.950 120.293 121.223 0.033 0.000 2.201 350 L HA -0.155 4.185 4.340 -0.001 0.000 0.212 350 L C 3.020 179.966 176.870 0.127 0.000 1.105 350 L CA 0.842 55.750 54.840 0.114 0.000 0.775 350 L CB -0.619 41.518 42.059 0.131 0.000 0.913 350 L HN 0.453 nan 8.230 nan 0.000 0.440 351 A N -0.085 122.737 122.820 0.002 0.000 1.898 351 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 351 A C 2.383 179.878 177.584 -0.149 0.000 1.181 351 A CA 2.173 54.015 52.037 -0.324 0.000 0.620 351 A CB -0.847 17.592 19.000 -0.934 0.000 0.819 351 A HN 0.335 nan 8.150 nan 0.000 0.442 352 T N -0.070 114.488 114.554 0.007 0.000 2.665 352 T HA -0.168 4.182 4.350 -0.001 0.000 0.268 352 T C 1.898 176.623 174.700 0.041 0.000 1.035 352 T CA 1.796 63.902 62.100 0.010 0.000 1.151 352 T CB -0.546 68.393 68.868 0.118 0.000 0.862 352 T HN 0.164 nan 8.240 nan 0.000 0.438 353 V N 1.454 121.459 119.914 0.152 0.000 2.233 353 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 353 V C 2.798 178.921 176.094 0.048 0.000 1.050 353 V CA 2.276 64.708 62.300 0.220 0.000 1.010 353 V CB -1.324 30.752 31.823 0.422 0.000 0.637 353 V HN 0.535 nan 8.190 nan 0.000 0.444 354 T N 0.433 115.074 114.554 0.145 0.000 2.665 354 T HA -0.202 4.147 4.350 -0.001 0.000 0.268 354 T C 1.648 176.398 174.700 0.083 0.000 1.035 354 T CA 1.744 63.980 62.100 0.226 0.000 1.151 354 T CB -0.343 68.745 68.868 0.368 0.000 0.862 354 T HN 0.307 nan 8.240 nan 0.000 0.438 355 L N 1.194 122.425 121.223 0.015 0.000 2.591 355 L HA 0.123 4.462 4.340 -0.001 0.000 0.228 355 L C 1.980 178.816 176.870 -0.057 0.000 1.133 355 L CA 0.684 55.510 54.840 -0.024 0.000 0.880 355 L CB -0.154 41.848 42.059 -0.095 0.000 1.033 355 L HN 0.376 nan 8.230 nan 0.000 0.450 356 T N -5.422 109.103 114.554 -0.049 0.000 3.132 356 T HA 0.193 4.543 4.350 -0.001 0.000 0.274 356 T C 0.731 175.440 174.700 0.016 0.000 1.011 356 T CA -0.468 61.630 62.100 -0.004 0.000 0.899 356 T CB 0.264 69.143 68.868 0.020 0.000 1.089 356 T HN -0.089 nan 8.240 nan 0.000 0.543 357 Q N 1.964 121.644 119.800 -0.201 0.000 2.306 357 Q HA 0.345 4.685 4.340 -0.001 0.000 0.241 357 Q C -0.091 175.742 176.000 -0.278 0.000 0.948 357 Q CA -0.290 55.241 55.803 -0.454 0.000 0.886 357 Q CB 1.409 29.483 28.738 -1.107 0.000 1.227 357 Q HN 0.430 nan 8.270 nan 0.000 0.457 358 R N 0.158 120.445 120.500 -0.355 0.000 2.267 358 R HA 0.444 4.783 4.340 -0.001 0.000 0.319 358 R C -0.044 175.991 176.300 -0.442 0.000 1.067 358 R CA 0.706 56.651 56.100 -0.259 0.000 0.936 358 R CB -0.114 30.040 30.300 -0.244 0.000 1.006 358 R HN 0.815 nan 8.270 nan 0.000 0.452 359 G N 1.466 110.022 108.800 -0.408 0.000 2.346 359 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.294 359 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.294 359 G C -1.302 173.694 174.900 0.160 0.000 1.294 359 G CA -0.929 43.816 45.100 -0.591 0.000 0.962 359 G HN 0.419 nan 8.290 nan 0.000 0.508 360 T N 3.712 118.452 114.554 0.311 0.000 2.753 360 T HA 0.631 4.980 4.350 -0.001 0.000 0.297 360 T C -2.286 172.719 174.700 0.509 0.000 0.981 360 T CA -0.681 61.734 62.100 0.525 0.000 0.956 360 T CB 1.826 71.070 68.868 0.626 0.000 0.936 360 T HN 0.534 nan 8.240 nan 0.000 0.463 361 P HA 0.402 nan 4.420 nan 0.000 0.278 361 P C -1.173 176.483 177.300 0.593 0.000 1.238 361 P CA -0.556 62.871 63.100 0.544 0.000 0.794 361 P CB 0.691 32.630 31.700 0.398 0.000 0.955 362 F N 1.860 122.082 119.950 0.454 0.000 2.477 362 F HA 0.446 4.972 4.527 -0.001 0.000 0.335 362 F C 0.547 176.607 175.800 0.435 0.000 1.130 362 F CA -0.797 57.494 58.000 0.485 0.000 0.948 362 F CB 1.366 40.675 39.000 0.515 0.000 1.154 362 F HN 0.099 nan 8.300 nan 0.000 0.439 363 I N 4.550 125.399 120.570 0.464 0.000 2.315 363 I HA 0.184 4.354 4.170 -0.001 0.000 0.291 363 I C -0.512 175.643 176.117 0.064 0.000 1.006 363 I CA -0.735 60.753 61.300 0.313 0.000 1.265 363 I CB 0.959 39.129 38.000 0.282 0.000 1.387 363 I HN 0.394 nan 8.210 nan 0.000 0.475 364 F N 6.781 126.732 119.950 0.002 0.000 2.412 364 F HA 0.215 4.742 4.527 -0.001 0.000 0.348 364 F C 0.711 176.353 175.800 -0.263 0.000 1.102 364 F CA -0.747 57.178 58.000 -0.125 0.000 1.196 364 F CB 0.772 39.783 39.000 0.018 0.000 1.144 364 F HN 0.518 nan 8.300 nan 0.000 0.541 365 Q N 4.559 123.574 119.800 -1.308 0.000 2.308 365 Q HA 0.295 4.635 4.340 -0.001 0.000 0.313 365 Q C 0.785 176.631 176.000 -0.256 0.000 1.075 365 Q CA 0.647 56.028 55.803 -0.703 0.000 0.995 365 Q CB 0.023 28.544 28.738 -0.360 0.000 1.107 365 Q HN 1.201 nan 8.270 nan 0.000 0.380 366 G N 3.096 111.977 108.800 0.136 0.000 2.258 366 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.233 366 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.233 366 G C 0.405 175.253 174.900 -0.087 0.000 1.006 366 G CA 0.171 45.178 45.100 -0.154 0.000 0.620 366 G HN 0.691 nan 8.290 nan 0.000 0.511 367 D N 1.291 121.683 120.400 -0.014 0.000 2.269 367 D HA -0.008 4.631 4.640 -0.001 0.000 0.208 367 D C 2.381 178.570 176.300 -0.185 0.000 0.963 367 D CA 1.256 55.270 54.000 0.024 0.000 0.864 367 D CB -0.115 40.786 40.800 0.168 0.000 0.936 367 D HN 0.739 nan 8.370 nan 0.000 0.505 368 E N 0.832 120.813 120.200 -0.364 0.000 2.516 368 E HA -0.098 4.251 4.350 -0.001 0.000 0.199 368 E C 1.630 178.196 176.600 -0.057 0.000 1.069 368 E CA 0.293 56.277 56.400 -0.694 0.000 0.876 368 E CB -0.235 29.228 29.700 -0.395 0.000 0.843 368 E HN 0.340 nan 8.360 nan 0.000 0.530 369 L N -0.629 120.586 121.223 -0.013 0.000 2.609 369 L HA 0.324 4.664 4.340 -0.001 0.000 0.230 369 L C 1.262 178.142 176.870 0.016 0.000 1.087 369 L CA 0.325 55.174 54.840 0.015 0.000 0.874 369 L CB 0.253 42.212 42.059 -0.167 0.000 1.114 369 L HN 0.298 nan 8.230 nan 0.000 0.488 370 G N 0.942 109.757 108.800 0.026 0.000 2.140 370 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.211 370 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.211 370 G C 0.172 175.068 174.900 -0.006 0.000 1.013 370 G CA -0.271 44.856 45.100 0.045 0.000 0.705 370 G HN 0.130 nan 8.290 nan 0.000 0.508 371 M N 1.089 120.663 119.600 -0.042 0.000 2.250 371 M HA 0.401 4.881 4.480 -0.001 0.000 0.325 371 M C 1.386 177.687 176.300 0.002 0.000 1.084 371 M CA 1.385 56.648 55.300 -0.062 0.000 1.161 371 M CB 0.489 33.019 32.600 -0.117 0.000 1.481 371 M HN 0.571 nan 8.290 nan 0.000 0.449 372 T N -0.995 113.555 114.554 -0.008 0.000 2.905 372 T HA 0.461 4.810 4.350 -0.001 0.000 0.283 372 T C 0.013 174.729 174.700 0.027 0.000 1.031 372 T CA -1.222 60.887 62.100 0.015 0.000 1.002 372 T CB 0.827 69.687 68.868 -0.013 0.000 1.200 372 T HN 0.529 nan 8.240 nan 0.000 0.560 373 N N 0.222 118.946 118.700 0.041 0.000 2.381 373 N HA 0.179 4.918 4.740 -0.001 0.000 0.241 373 N C -1.088 174.416 175.510 -0.011 0.000 1.279 373 N CA -0.129 52.960 53.050 0.065 0.000 0.896 373 N CB -0.144 38.398 38.487 0.092 0.000 1.118 373 N HN 0.714 nan 8.380 nan 0.000 0.438 374 Y N 1.977 122.147 120.300 -0.217 0.000 2.342 374 Y HA 0.363 4.912 4.550 -0.001 0.000 0.334 374 Y C -1.963 173.607 175.900 -0.551 0.000 1.067 374 Y CA -2.192 55.615 58.100 -0.487 0.000 1.128 374 Y CB 1.348 39.298 38.460 -0.850 0.000 1.200 374 Y HN 0.448 nan 8.280 nan 0.000 0.464 375 P HA 0.060 nan 4.420 nan 0.000 0.244 375 P C -1.050 175.896 177.300 -0.590 0.000 1.769 375 P CA 0.276 62.969 63.100 -0.677 0.000 1.102 375 P CB -0.876 30.489 31.700 -0.559 0.000 1.937 376 F N 2.407 122.298 119.950 -0.098 0.000 2.518 376 F HA 0.084 4.610 4.527 -0.001 0.000 0.359 376 F C 1.831 177.637 175.800 0.010 0.000 1.118 376 F CA 0.496 58.492 58.000 -0.007 0.000 1.287 376 F CB 0.552 39.452 39.000 -0.167 0.000 1.132 376 F HN 0.065 nan 8.300 nan 0.000 0.587 377 K N 0.007 120.534 120.400 0.212 0.000 2.436 377 K HA 0.157 4.476 4.320 -0.001 0.000 0.198 377 K C 0.391 177.090 176.600 0.164 0.000 1.174 377 K CA 0.548 56.921 56.287 0.142 0.000 0.951 377 K CB 0.332 32.877 32.500 0.076 0.000 1.040 377 K HN 0.744 nan 8.250 nan 0.000 0.536 378 T N -3.037 111.635 114.554 0.198 0.000 2.841 378 T HA 0.456 4.806 4.350 -0.001 0.000 0.296 378 T C 0.921 175.785 174.700 0.274 0.000 1.166 378 T CA -0.793 61.418 62.100 0.185 0.000 1.007 378 T CB 1.113 70.052 68.868 0.118 0.000 1.253 378 T HN -0.120 nan 8.240 nan 0.000 0.511 379 L N 0.251 121.608 121.223 0.224 0.000 2.362 379 L HA -0.025 4.314 4.340 -0.001 0.000 0.219 379 L C 2.455 179.461 176.870 0.228 0.000 1.134 379 L CA 0.904 55.893 54.840 0.248 0.000 0.807 379 L CB -0.436 41.654 42.059 0.051 0.000 0.927 379 L HN 0.660 nan 8.230 nan 0.000 0.447 380 Q N -0.422 119.454 119.800 0.126 0.000 2.436 380 Q HA -0.128 4.212 4.340 -0.001 0.000 0.209 380 Q C 1.401 177.450 176.000 0.082 0.000 0.965 380 Q CA 0.821 56.667 55.803 0.072 0.000 0.910 380 Q CB -0.107 28.653 28.738 0.036 0.000 0.980 380 Q HN 0.334 nan 8.270 nan 0.000 0.491 381 D N -0.963 119.499 120.400 0.104 0.000 2.347 381 D HA -0.022 4.617 4.640 -0.001 0.000 0.215 381 D C -0.488 175.743 176.300 -0.116 0.000 0.976 381 D CA 0.359 54.371 54.000 0.020 0.000 0.884 381 D CB 0.160 41.034 40.800 0.123 0.000 0.915 381 D HN 0.147 nan 8.370 nan 0.000 0.526 382 F N 0.246 120.180 119.950 -0.026 0.000 2.385 382 F HA 0.166 4.692 4.527 -0.001 0.000 0.336 382 F C 1.550 177.315 175.800 -0.058 0.000 1.100 382 F CA -0.846 57.077 58.000 -0.128 0.000 1.116 382 F CB 1.440 40.274 39.000 -0.275 0.000 1.166 382 F HN -0.283 nan 8.300 nan 0.000 0.511 383 D N 0.039 120.521 120.400 0.136 0.000 2.324 383 D HA -0.085 4.554 4.640 -0.001 0.000 0.212 383 D C 0.209 176.588 176.300 0.131 0.000 0.984 383 D CA 0.133 54.224 54.000 0.153 0.000 0.885 383 D CB 0.056 41.019 40.800 0.272 0.000 0.996 383 D HN 0.405 nan 8.370 nan 0.000 0.505 384 D N 0.743 121.215 120.400 0.120 0.000 2.531 384 D HA -0.120 4.520 4.640 -0.001 0.000 0.239 384 D C 1.386 177.614 176.300 -0.120 0.000 1.144 384 D CA 0.127 54.134 54.000 0.013 0.000 0.869 384 D CB 0.489 41.287 40.800 -0.004 0.000 1.160 384 D HN 0.325 nan 8.370 nan 0.000 0.484 385 I N 3.108 123.549 120.570 -0.216 0.000 2.454 385 I HA -0.194 3.975 4.170 -0.001 0.000 0.254 385 I C 1.891 177.728 176.117 -0.467 0.000 1.156 385 I CA 1.098 62.214 61.300 -0.308 0.000 1.433 385 I CB 0.054 37.838 38.000 -0.359 0.000 1.082 385 I HN 0.557 nan 8.210 nan 0.000 0.432 386 E N 0.196 120.024 120.200 -0.621 0.000 2.110 386 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 386 E C 2.153 178.316 176.600 -0.728 0.000 0.988 386 E CA 1.572 57.589 56.400 -0.639 0.000 0.804 386 E CB 0.117 29.548 29.700 -0.449 0.000 0.745 386 E HN 0.447 nan 8.360 nan 0.000 0.458 387 V N 1.343 120.988 119.914 -0.448 0.000 2.427 387 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 387 V C 2.213 178.169 176.094 -0.229 0.000 1.051 387 V CA 1.742 63.833 62.300 -0.347 0.000 1.048 387 V CB -0.363 31.236 31.823 -0.373 0.000 0.666 387 V HN 0.216 nan 8.190 nan 0.000 0.456 388 K N 0.359 120.645 120.400 -0.190 0.000 2.097 388 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 388 K C 2.261 178.851 176.600 -0.016 0.000 1.049 388 K CA 1.427 57.663 56.287 -0.086 0.000 0.933 388 K CB -0.594 31.855 32.500 -0.086 0.000 0.717 388 K HN 0.560 nan 8.250 nan 0.000 0.442 389 G N 0.996 109.725 108.800 -0.118 0.000 2.418 389 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 389 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 389 G C 1.197 176.133 174.900 0.061 0.000 1.158 389 G CA 0.545 45.624 45.100 -0.034 0.000 0.771 389 G HN 0.107 nan 8.290 nan 0.000 0.545 390 F N -0.000 119.992 119.950 0.070 0.000 2.171 390 F HA 0.123 4.650 4.527 -0.001 0.000 0.300 390 F C 2.204 178.008 175.800 0.006 0.000 1.090 390 F CA -0.095 57.909 58.000 0.007 0.000 1.293 390 F CB -1.079 37.643 39.000 -0.463 0.000 1.013 390 F HN 0.168 nan 8.300 nan 0.000 0.486 391 F N 1.060 121.018 119.950 0.015 0.000 2.134 391 F HA -0.250 4.276 4.527 -0.001 0.000 0.299 391 F C 2.680 178.492 175.800 0.020 0.000 1.097 391 F CA 2.027 60.010 58.000 -0.028 0.000 1.264 391 F CB -0.552 38.410 39.000 -0.063 0.000 1.001 391 F HN 0.061 nan 8.300 nan 0.000 0.479 392 Q N -0.048 119.882 119.800 0.217 0.000 2.084 392 Q HA -0.212 4.128 4.340 -0.001 0.000 0.202 392 Q C 1.460 177.459 176.000 -0.001 0.000 0.978 392 Q CA 2.072 57.943 55.803 0.114 0.000 0.844 392 Q CB -0.230 28.579 28.738 0.118 0.000 0.898 392 Q HN 0.348 nan 8.270 nan 0.000 0.426 393 D N -1.060 119.349 120.400 0.016 0.000 2.289 393 D HA -0.059 4.581 4.640 -0.001 0.000 0.207 393 D C 0.896 176.934 176.300 -0.437 0.000 0.966 393 D CA 0.921 54.803 54.000 -0.197 0.000 0.868 393 D CB 0.152 40.816 40.800 -0.227 0.000 0.943 393 D HN 0.416 nan 8.370 nan 0.000 0.514 394 Y N -0.681 119.611 120.300 -0.015 0.000 2.589 394 Y HA 0.115 4.665 4.550 -0.001 0.000 0.271 394 Y C 2.164 177.971 175.900 -0.155 0.000 1.107 394 Y CA -0.003 58.084 58.100 -0.021 0.000 1.273 394 Y CB 0.323 38.816 38.460 0.055 0.000 1.266 394 Y HN -0.219 nan 8.280 nan 0.000 0.504 395 V N -0.065 119.704 119.914 -0.241 0.000 2.492 395 V HA -0.110 4.009 4.120 -0.001 0.000 0.241 395 V C 1.698 177.537 176.094 -0.426 0.000 1.041 395 V CA 1.528 63.539 62.300 -0.482 0.000 1.057 395 V CB -0.306 30.835 31.823 -1.137 0.000 0.711 395 V HN 0.284 nan 8.190 nan 0.000 0.468 396 E N 0.966 120.908 120.200 -0.429 0.000 2.204 396 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 396 E C 2.044 178.574 176.600 -0.117 0.000 0.989 396 E CA 1.702 57.980 56.400 -0.203 0.000 0.824 396 E CB -0.209 29.439 29.700 -0.087 0.000 0.756 396 E HN 0.774 nan 8.360 nan 0.000 0.477 397 T N -2.969 111.513 114.554 -0.120 0.000 3.129 397 T HA 0.233 4.583 4.350 -0.001 0.000 0.251 397 T C 1.520 176.185 174.700 -0.058 0.000 1.117 397 T CA 0.380 62.428 62.100 -0.086 0.000 1.034 397 T CB 0.490 69.293 68.868 -0.109 0.000 0.968 397 T HN 0.260 nan 8.240 nan 0.000 0.526 398 G N 1.830 110.594 108.800 -0.060 0.000 2.159 398 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.256 398 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.256 398 G C 0.802 175.710 174.900 0.014 0.000 0.977 398 G CA 0.461 45.545 45.100 -0.026 0.000 0.652 398 G HN 0.578 nan 8.290 nan 0.000 0.531 399 K N 0.030 120.457 120.400 0.045 0.000 2.296 399 K HA 0.496 4.816 4.320 -0.001 0.000 0.200 399 K C 1.081 177.789 176.600 0.181 0.000 1.048 399 K CA 1.122 57.486 56.287 0.128 0.000 0.966 399 K CB 0.252 32.875 32.500 0.206 0.000 0.754 399 K HN 0.948 nan 8.250 nan 0.000 0.466 400 A N 0.722 123.631 122.820 0.149 0.000 2.612 400 A HA 0.391 4.711 4.320 -0.001 0.000 0.293 400 A C -0.510 177.098 177.584 0.040 0.000 1.075 400 A CA -0.896 51.235 52.037 0.157 0.000 0.680 400 A CB 1.056 20.238 19.000 0.303 0.000 1.279 400 A HN 0.109 nan 8.150 nan 0.000 0.411 401 T N -1.037 113.543 114.554 0.044 0.000 2.874 401 T HA 0.588 4.937 4.350 -0.001 0.000 0.281 401 T C 1.334 176.029 174.700 -0.008 0.000 0.994 401 T CA 0.206 62.312 62.100 0.010 0.000 1.015 401 T CB 1.373 70.264 68.868 0.039 0.000 1.028 401 T HN 1.770 nan 8.240 nan 0.000 0.523 402 A N 0.487 123.317 122.820 0.017 0.000 1.972 402 A HA 0.130 4.449 4.320 -0.001 0.000 0.219 402 A C 2.559 180.181 177.584 0.063 0.000 1.169 402 A CA 1.891 53.976 52.037 0.080 0.000 0.635 402 A CB -1.728 17.399 19.000 0.212 0.000 0.810 402 A HN 1.140 nan 8.150 nan 0.000 0.446 403 E N 0.305 120.544 120.200 0.064 0.000 2.072 403 E HA -0.221 4.129 4.350 -0.001 0.000 0.191 403 E C 1.759 178.399 176.600 0.067 0.000 0.985 403 E CA 1.462 57.903 56.400 0.068 0.000 0.801 403 E CB -0.763 28.976 29.700 0.066 0.000 0.750 403 E HN 0.843 nan 8.360 nan 0.000 0.452 404 E N -0.533 119.712 120.200 0.075 0.000 2.110 404 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 404 E C 2.193 178.865 176.600 0.119 0.000 0.988 404 E CA 1.077 57.552 56.400 0.125 0.000 0.804 404 E CB -0.128 29.678 29.700 0.177 0.000 0.745 404 E HN 0.410 nan 8.360 nan 0.000 0.458 405 L N 1.075 122.270 121.223 -0.046 0.000 1.994 405 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 405 L C 2.227 178.987 176.870 -0.183 0.000 1.071 405 L CA 1.418 56.057 54.840 -0.335 0.000 0.745 405 L CB -0.659 41.139 42.059 -0.434 0.000 0.892 405 L HN 0.151 nan 8.230 nan 0.000 0.431 406 L N -0.828 120.352 121.223 -0.070 0.000 2.013 406 L HA -0.226 4.113 4.340 -0.001 0.000 0.212 406 L C 2.338 179.250 176.870 0.070 0.000 1.073 406 L CA 2.630 57.474 54.840 0.007 0.000 0.753 406 L CB -1.246 40.875 42.059 0.102 0.000 0.890 406 L HN 0.368 nan 8.230 nan 0.000 0.432 407 T N 0.270 114.873 114.554 0.082 0.000 2.665 407 T HA -0.176 4.173 4.350 -0.001 0.000 0.268 407 T C 1.738 176.493 174.700 0.092 0.000 1.035 407 T CA 1.915 64.074 62.100 0.098 0.000 1.151 407 T CB -0.330 68.593 68.868 0.093 0.000 0.862 407 T HN 0.485 nan 8.240 nan 0.000 0.438 408 N N 0.232 118.984 118.700 0.086 0.000 2.251 408 N HA 0.024 4.764 4.740 -0.001 0.000 0.181 408 N C 1.943 177.478 175.510 0.042 0.000 1.019 408 N CA 0.569 53.656 53.050 0.061 0.000 0.862 408 N CB -0.401 38.098 38.487 0.021 0.000 0.992 408 N HN 0.133 nan 8.380 nan 0.000 0.429 409 V N 2.091 121.997 119.914 -0.014 0.000 2.759 409 V HA -0.089 4.030 4.120 -0.001 0.000 0.256 409 V C 2.272 178.361 176.094 -0.009 0.000 1.080 409 V CA 1.352 63.587 62.300 -0.108 0.000 1.101 409 V CB -0.652 30.954 31.823 -0.362 0.000 0.698 409 V HN 0.235 nan 8.190 nan 0.000 0.477 410 A N -0.275 122.623 122.820 0.130 0.000 1.978 410 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 410 A C 1.994 179.751 177.584 0.288 0.000 1.170 410 A CA 1.983 54.238 52.037 0.364 0.000 0.636 410 A CB -0.387 18.832 19.000 0.365 0.000 0.810 410 A HN 0.593 nan 8.150 nan 0.000 0.448 411 L N -0.900 120.415 121.223 0.153 0.000 2.529 411 L HA 0.030 4.370 4.340 -0.001 0.000 0.223 411 L C 2.201 179.093 176.870 0.038 0.000 1.113 411 L CA 1.233 56.133 54.840 0.100 0.000 0.861 411 L CB -0.187 41.907 42.059 0.058 0.000 1.012 411 L HN 0.587 nan 8.230 nan 0.000 0.461 412 T N -5.791 108.785 114.554 0.037 0.000 2.955 412 T HA 0.063 4.413 4.350 -0.001 0.000 0.251 412 T C 1.000 175.724 174.700 0.041 0.000 1.002 412 T CA -0.108 61.988 62.100 -0.007 0.000 0.970 412 T CB 0.161 69.025 68.868 -0.008 0.000 1.091 412 T HN 0.031 nan 8.240 nan 0.000 0.495 413 S N 1.467 117.221 115.700 0.090 0.000 2.573 413 S HA 0.039 4.508 4.470 -0.001 0.000 0.297 413 S C 1.530 176.188 174.600 0.098 0.000 1.280 413 S CA -0.404 57.860 58.200 0.108 0.000 1.061 413 S CB 0.355 63.650 63.200 0.160 0.000 0.812 413 S HN 0.478 nan 8.310 nan 0.000 0.500 414 R N 2.903 123.433 120.500 0.051 0.000 2.152 414 R HA -0.090 4.249 4.340 -0.001 0.000 0.232 414 R C 1.079 177.400 176.300 0.035 0.000 1.117 414 R CA 1.430 57.520 56.100 -0.016 0.000 0.981 414 R CB -0.305 29.961 30.300 -0.056 0.000 0.870 414 R HN 0.615 nan 8.270 nan 0.000 0.451 415 D N 0.577 121.057 120.400 0.133 0.000 2.263 415 D HA -0.108 4.532 4.640 -0.001 0.000 0.208 415 D C 1.345 177.786 176.300 0.235 0.000 0.971 415 D CA 0.721 54.831 54.000 0.184 0.000 0.867 415 D CB -0.273 40.659 40.800 0.220 0.000 0.929 415 D HN 0.196 nan 8.370 nan 0.000 0.492 416 N N 0.408 119.284 118.700 0.293 0.000 2.289 416 N HA -0.113 4.626 4.740 -0.001 0.000 0.184 416 N C 1.425 177.004 175.510 0.116 0.000 1.016 416 N CA 0.906 54.108 53.050 0.255 0.000 0.872 416 N CB 0.125 38.753 38.487 0.235 0.000 0.973 416 N HN 0.131 nan 8.380 nan 0.000 0.433 417 A N 0.182 123.037 122.820 0.058 0.000 2.267 417 A HA 0.151 4.471 4.320 -0.001 0.000 0.213 417 A C 1.800 179.472 177.584 0.146 0.000 1.192 417 A CA 0.064 52.143 52.037 0.070 0.000 0.851 417 A CB 0.201 19.053 19.000 -0.247 0.000 0.881 417 A HN 0.128 nan 8.150 nan 0.000 0.494 418 R N 0.335 120.867 120.500 0.053 0.000 2.362 418 R HA 0.078 4.417 4.340 -0.001 0.000 0.227 418 R C 0.358 176.664 176.300 0.011 0.000 0.905 418 R CA 0.576 56.734 56.100 0.097 0.000 1.067 418 R CB 0.164 30.570 30.300 0.176 0.000 1.078 418 R HN 0.533 nan 8.270 nan 0.000 0.516 419 T N 0.112 114.589 114.554 -0.128 0.000 2.926 419 T HA 0.191 4.541 4.350 -0.001 0.000 0.307 419 T C -2.393 172.157 174.700 -0.251 0.000 1.059 419 T CA -1.697 60.217 62.100 -0.310 0.000 1.122 419 T CB 0.992 69.679 68.868 -0.302 0.000 0.972 419 T HN -0.182 nan 8.240 nan 0.000 0.545 420 P HA 0.092 nan 4.420 nan 0.000 0.264 420 P C -0.309 176.804 177.300 -0.312 0.000 1.183 420 P CA -0.385 62.351 63.100 -0.607 0.000 0.763 420 P CB 0.062 31.067 31.700 -1.158 0.000 0.807 421 F N 3.093 122.830 119.950 -0.354 0.000 2.607 421 F HA -0.033 4.493 4.527 -0.001 0.000 0.374 421 F C 0.741 176.228 175.800 -0.521 0.000 1.104 421 F CA 0.434 58.178 58.000 -0.427 0.000 1.296 421 F CB 0.281 38.926 39.000 -0.591 0.000 1.085 421 F HN 0.300 nan 8.300 nan 0.000 0.584 422 Q N 6.222 125.513 119.800 -0.849 0.000 2.490 422 Q HA 0.053 4.392 4.340 -0.001 0.000 0.226 422 Q C -0.089 175.649 176.000 -0.436 0.000 1.132 422 Q CA -0.112 55.410 55.803 -0.469 0.000 0.928 422 Q CB 0.390 28.932 28.738 -0.328 0.000 1.299 422 Q HN 0.898 nan 8.270 nan 0.000 0.528 423 W N 1.859 123.229 121.300 0.115 0.000 2.443 423 W HA -0.107 4.552 4.660 -0.001 0.000 0.296 423 W C 0.556 177.090 176.519 0.025 0.000 1.202 423 W CA 0.762 58.169 57.345 0.103 0.000 1.312 423 W CB 0.468 29.943 29.460 0.025 0.000 1.120 423 W HN 0.630 nan 8.180 nan 0.000 0.536 424 D N -2.783 117.762 120.400 0.242 0.000 2.970 424 D HA 0.008 4.648 4.640 -0.001 0.000 0.344 424 D C -0.572 175.864 176.300 0.227 0.000 1.365 424 D CA -0.285 53.819 54.000 0.174 0.000 0.910 424 D CB -0.068 40.820 40.800 0.145 0.000 1.445 424 D HN -0.121 nan 8.370 nan 0.000 0.532 425 D N -0.992 119.519 120.400 0.186 0.000 2.427 425 D HA 0.195 4.835 4.640 -0.001 0.000 0.224 425 D C 0.177 176.665 176.300 0.314 0.000 1.157 425 D CA -0.256 53.903 54.000 0.265 0.000 0.828 425 D CB -0.256 40.563 40.800 0.032 0.000 0.974 425 D HN 0.444 nan 8.370 nan 0.000 0.498 426 S N -0.337 115.494 115.700 0.219 0.000 2.640 426 S HA 0.548 5.017 4.470 -0.001 0.000 0.262 426 S C 0.833 175.520 174.600 0.145 0.000 1.232 426 S CA -0.601 57.686 58.200 0.145 0.000 0.988 426 S CB 0.478 63.725 63.200 0.079 0.000 1.034 426 S HN 0.372 nan 8.310 nan 0.000 0.569 427 A N 0.615 123.478 122.820 0.072 0.000 2.567 427 A HA 0.237 4.557 4.320 -0.001 0.000 0.240 427 A C 0.690 178.226 177.584 -0.080 0.000 1.053 427 A CA 0.310 52.358 52.037 0.017 0.000 0.755 427 A CB -1.590 17.418 19.000 0.013 0.000 0.978 427 A HN 1.030 nan 8.150 nan 0.000 0.507 428 N N 0.437 118.996 118.700 -0.236 0.000 2.710 428 N HA -0.155 4.584 4.740 -0.001 0.000 0.249 428 N C 0.500 175.836 175.510 -0.290 0.000 1.059 428 N CA 1.148 54.016 53.050 -0.303 0.000 0.720 428 N CB -1.294 37.164 38.487 -0.048 0.000 0.983 428 N HN 2.050 nan 8.380 nan 0.000 0.544 429 A N -1.573 120.930 122.820 -0.529 0.000 2.799 429 A HA -0.057 4.262 4.320 -0.001 0.000 0.287 429 A C 1.805 179.471 177.584 0.137 0.000 1.484 429 A CA 1.747 53.697 52.037 -0.146 0.000 0.813 429 A CB -1.981 16.903 19.000 -0.192 0.000 1.009 429 A HN 1.966 nan 8.150 nan 0.000 0.545 430 G N -3.041 105.831 108.800 0.120 0.000 2.168 430 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.263 430 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.263 430 G C 0.688 175.727 174.900 0.231 0.000 0.977 430 G CA 1.260 46.451 45.100 0.152 0.000 0.659 430 G HN 1.995 nan 8.290 nan 0.000 0.533 431 F N 1.135 121.182 119.950 0.162 0.000 2.163 431 F HA 0.379 4.905 4.527 -0.001 0.000 0.297 431 F C 1.227 177.070 175.800 0.072 0.000 1.094 431 F CA 2.178 60.303 58.000 0.208 0.000 1.290 431 F CB 0.184 39.281 39.000 0.161 0.000 1.017 431 F HN 0.352 nan 8.300 nan 0.000 0.483 432 T N -1.621 112.773 114.554 -0.266 0.000 2.843 432 T HA 0.352 4.702 4.350 -0.001 0.000 0.302 432 T C 0.460 175.074 174.700 -0.143 0.000 1.232 432 T CA 0.025 61.899 62.100 -0.377 0.000 1.009 432 T CB 1.408 70.040 68.868 -0.394 0.000 1.254 432 T HN 0.125 nan 8.240 nan 0.000 0.504 433 T N -0.654 113.823 114.554 -0.127 0.000 3.054 433 T HA 0.449 4.798 4.350 -0.001 0.000 0.255 433 T C 1.053 175.726 174.700 -0.045 0.000 1.035 433 T CA 0.390 62.448 62.100 -0.070 0.000 0.941 433 T CB 0.201 69.028 68.868 -0.069 0.000 1.026 433 T HN 0.701 nan 8.240 nan 0.000 0.533 434 G N 0.830 109.604 108.800 -0.044 0.000 3.134 434 G HA2 0.521 4.481 3.960 -0.001 0.000 0.158 434 G HA3 0.521 4.481 3.960 -0.001 0.000 0.158 434 G C -1.073 173.837 174.900 0.016 0.000 1.334 434 G CA -0.935 44.157 45.100 -0.012 0.000 1.001 434 G HN 0.378 nan 8.290 nan 0.000 0.600 435 K N 1.960 122.384 120.400 0.040 0.000 2.293 435 K HA 0.374 4.693 4.320 -0.001 0.000 0.267 435 K C -2.370 174.301 176.600 0.118 0.000 1.010 435 K CA -1.949 54.373 56.287 0.058 0.000 0.875 435 K CB 1.773 34.300 32.500 0.045 0.000 1.106 435 K HN 0.169 nan 8.250 nan 0.000 0.450 436 P HA -0.109 nan 4.420 nan 0.000 0.266 436 P C 0.801 178.197 177.300 0.160 0.000 1.195 436 P CA -0.153 63.110 63.100 0.270 0.000 0.768 436 P CB 0.323 32.121 31.700 0.163 0.000 0.838 437 W N 4.113 125.513 121.300 0.167 0.000 2.421 437 W HA 0.037 4.696 4.660 -0.001 0.000 0.270 437 W C -0.767 175.773 176.519 0.035 0.000 1.233 437 W CA 0.243 57.645 57.345 0.095 0.000 1.226 437 W CB -0.807 28.726 29.460 0.121 0.000 1.121 437 W HN 0.150 nan 8.180 nan 0.000 0.579 438 L N 1.755 122.393 121.223 -0.975 0.000 2.431 438 L HA 0.433 4.772 4.340 -0.001 0.000 0.266 438 L C -0.093 176.370 176.870 -0.679 0.000 0.978 438 L CA -1.148 53.086 54.840 -1.010 0.000 0.822 438 L CB 1.819 42.850 42.059 -1.713 0.000 1.310 438 L HN -0.243 nan 8.230 nan 0.000 0.409 439 K N 2.842 122.926 120.400 -0.526 0.000 2.485 439 K HA 0.247 4.567 4.320 -0.001 0.000 0.277 439 K C -0.636 175.736 176.600 -0.379 0.000 0.990 439 K CA -0.325 55.739 56.287 -0.371 0.000 0.994 439 K CB 0.650 33.002 32.500 -0.247 0.000 0.906 439 K HN 0.425 nan 8.250 nan 0.000 0.488 440 V N 3.369 123.158 119.914 -0.209 0.000 2.686 440 V HA -0.050 4.069 4.120 -0.001 0.000 0.295 440 V C 0.747 176.867 176.094 0.042 0.000 1.055 440 V CA -0.585 61.616 62.300 -0.166 0.000 1.050 440 V CB 0.884 32.557 31.823 -0.250 0.000 0.984 440 V HN 0.744 nan 8.190 nan 0.000 0.482 441 N N 6.769 125.523 118.700 0.091 0.000 2.468 441 N HA 0.076 4.816 4.740 -0.001 0.000 0.265 441 N C -1.335 174.254 175.510 0.131 0.000 1.199 441 N CA -1.402 51.726 53.050 0.129 0.000 0.928 441 N CB 1.605 40.120 38.487 0.048 0.000 1.059 441 N HN 0.360 nan 8.380 nan 0.000 0.467 442 P HA -0.124 nan 4.420 nan 0.000 0.223 442 P C 0.321 177.626 177.300 0.009 0.000 1.144 442 P CA 0.937 64.099 63.100 0.103 0.000 0.783 442 P CB 0.014 31.702 31.700 -0.020 0.000 0.771 443 N N 0.146 118.826 118.700 -0.033 0.000 2.501 443 N HA -0.179 4.560 4.740 -0.001 0.000 0.195 443 N C 1.456 176.915 175.510 -0.085 0.000 1.213 443 N CA -0.045 52.950 53.050 -0.091 0.000 0.864 443 N CB -1.679 36.754 38.487 -0.091 0.000 0.999 443 N HN 0.311 nan 8.380 nan 0.000 0.454 444 Y N -0.300 119.945 120.300 -0.091 0.000 2.421 444 Y HA -0.019 4.531 4.550 -0.001 0.000 0.292 444 Y C 2.054 177.912 175.900 -0.070 0.000 1.136 444 Y CA 1.071 59.114 58.100 -0.093 0.000 1.255 444 Y CB -1.170 37.242 38.460 -0.080 0.000 0.991 444 Y HN 0.141 nan 8.280 nan 0.000 0.552 445 T N -2.888 111.174 114.554 -0.821 0.000 2.962 445 T HA -0.087 4.263 4.350 -0.001 0.000 0.270 445 T C 1.208 175.741 174.700 -0.277 0.000 1.088 445 T CA 1.559 63.281 62.100 -0.629 0.000 1.127 445 T CB -0.155 68.374 68.868 -0.564 0.000 0.883 445 T HN 0.369 nan 8.240 nan 0.000 0.493 446 E N 0.545 120.621 120.200 -0.207 0.000 2.290 446 E HA 0.404 4.754 4.350 -0.001 0.000 0.199 446 E C 0.336 176.882 176.600 -0.090 0.000 0.912 446 E CA 0.201 56.525 56.400 -0.127 0.000 0.924 446 E CB 0.359 29.991 29.700 -0.114 0.000 0.901 446 E HN 0.571 nan 8.360 nan 0.000 0.487 447 I N 2.630 123.146 120.570 -0.090 0.000 2.337 447 I HA 0.289 4.458 4.170 -0.001 0.000 0.285 447 I C -0.797 175.265 176.117 -0.091 0.000 1.041 447 I CA -0.676 60.576 61.300 -0.081 0.000 1.199 447 I CB 0.198 38.145 38.000 -0.089 0.000 1.370 447 I HN 0.035 nan 8.210 nan 0.000 0.470 448 N N 3.918 122.571 118.700 -0.079 0.000 2.591 448 N HA 0.547 5.286 4.740 -0.001 0.000 0.263 448 N C 0.144 175.613 175.510 -0.067 0.000 1.308 448 N CA -0.697 52.299 53.050 -0.089 0.000 0.837 448 N CB 1.458 39.953 38.487 0.013 0.000 1.548 448 N HN 0.257 nan 8.380 nan 0.000 0.493 449 A N 0.896 123.673 122.820 -0.072 0.000 1.877 449 A HA 0.043 4.362 4.320 -0.001 0.000 0.216 449 A C 2.161 179.744 177.584 -0.002 0.000 1.186 449 A CA 2.195 54.224 52.037 -0.013 0.000 0.620 449 A CB -1.548 17.476 19.000 0.039 0.000 0.822 449 A HN 0.937 nan 8.150 nan 0.000 0.443 450 A N -0.349 122.496 122.820 0.043 0.000 1.908 450 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 450 A C 2.279 179.870 177.584 0.011 0.000 1.181 450 A CA 1.923 53.979 52.037 0.031 0.000 0.627 450 A CB -0.502 18.530 19.000 0.053 0.000 0.818 450 A HN 0.574 nan 8.150 nan 0.000 0.445 451 R N -0.314 120.191 120.500 0.009 0.000 2.148 451 R HA -0.074 4.266 4.340 -0.001 0.000 0.223 451 R C 1.686 177.996 176.300 0.016 0.000 1.088 451 R CA 1.470 57.574 56.100 0.007 0.000 0.985 451 R CB -0.150 30.148 30.300 -0.003 0.000 0.880 451 R HN 0.678 nan 8.270 nan 0.000 0.451 452 E N 0.057 120.264 120.200 0.013 0.000 2.250 452 E HA -0.041 4.308 4.350 -0.001 0.000 0.192 452 E C 1.947 178.564 176.600 0.027 0.000 0.986 452 E CA 0.492 56.926 56.400 0.056 0.000 0.849 452 E CB 0.126 29.894 29.700 0.115 0.000 0.797 452 E HN 0.365 nan 8.360 nan 0.000 0.482 453 I N 0.977 121.474 120.570 -0.121 0.000 2.208 453 I HA -0.173 3.997 4.170 -0.001 0.000 0.245 453 I C 2.247 178.381 176.117 0.030 0.000 1.097 453 I CA 1.365 62.537 61.300 -0.212 0.000 1.363 453 I CB -0.187 37.679 38.000 -0.223 0.000 1.051 453 I HN 0.112 nan 8.210 nan 0.000 0.413 454 G N -0.682 108.144 108.800 0.043 0.000 3.141 454 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.218 454 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.218 454 G C 0.036 174.987 174.900 0.085 0.000 1.170 454 G CA -0.094 45.048 45.100 0.070 0.000 0.769 454 G HN 0.191 nan 8.290 nan 0.000 0.546 455 D N 0.297 120.758 120.400 0.103 0.000 2.412 455 D HA 0.330 4.969 4.640 -0.001 0.000 0.224 455 D C -1.599 174.786 176.300 0.140 0.000 1.093 455 D CA -2.436 51.625 54.000 0.102 0.000 0.850 455 D CB 2.035 42.887 40.800 0.086 0.000 1.046 455 D HN -0.088 nan 8.370 nan 0.000 0.507 456 P HA -0.084 nan 4.420 nan 0.000 0.221 456 P C 0.451 177.832 177.300 0.135 0.000 1.145 456 P CA 1.110 64.288 63.100 0.130 0.000 0.795 456 P CB 0.275 32.033 31.700 0.098 0.000 0.775 457 K N -0.653 119.813 120.400 0.110 0.000 2.404 457 K HA 0.115 4.434 4.320 -0.001 0.000 0.194 457 K C 0.846 177.505 176.600 0.098 0.000 1.023 457 K CA 0.022 56.362 56.287 0.089 0.000 1.094 457 K CB 0.043 32.574 32.500 0.051 0.000 0.841 457 K HN 0.229 nan 8.250 nan 0.000 0.523 458 S N -0.446 115.343 115.700 0.149 0.000 2.624 458 S HA 0.075 4.545 4.470 -0.001 0.000 0.263 458 S C 1.561 176.297 174.600 0.226 0.000 1.287 458 S CA -0.883 57.419 58.200 0.170 0.000 0.990 458 S CB 1.358 64.685 63.200 0.212 0.000 0.950 458 S HN -0.125 nan 8.310 nan 0.000 0.561 459 V N 1.015 121.063 119.914 0.223 0.000 2.343 459 V HA -0.167 3.953 4.120 -0.001 0.000 0.247 459 V C 2.049 178.405 176.094 0.437 0.000 1.051 459 V CA 2.252 64.736 62.300 0.306 0.000 1.036 459 V CB -1.519 30.457 31.823 0.255 0.000 0.654 459 V HN 0.939 nan 8.190 nan 0.000 0.451 460 Y N 1.498 121.952 120.300 0.258 0.000 2.165 460 Y HA -0.263 4.287 4.550 -0.001 0.000 0.286 460 Y C 2.671 178.734 175.900 0.272 0.000 1.155 460 Y CA 2.047 60.301 58.100 0.257 0.000 1.164 460 Y CB -0.349 38.240 38.460 0.214 0.000 0.978 460 Y HN 0.208 nan 8.280 nan 0.000 0.513 461 S N 0.128 116.001 115.700 0.287 0.000 2.402 461 S HA -0.144 4.325 4.470 -0.001 0.000 0.229 461 S C 1.688 176.363 174.600 0.125 0.000 1.021 461 S CA 1.108 59.400 58.200 0.154 0.000 0.974 461 S CB -0.720 62.637 63.200 0.263 0.000 0.800 461 S HN 0.558 nan 8.310 nan 0.000 0.484 462 F N 1.241 121.225 119.950 0.057 0.000 2.146 462 F HA -0.062 4.465 4.527 -0.001 0.000 0.298 462 F C 1.925 177.712 175.800 -0.021 0.000 1.096 462 F CA 0.986 58.995 58.000 0.015 0.000 1.275 462 F CB -0.589 38.424 39.000 0.021 0.000 1.008 462 F HN 0.154 nan 8.300 nan 0.000 0.480 463 Y N 0.188 120.480 120.300 -0.014 0.000 2.181 463 Y HA -0.238 4.311 4.550 -0.001 0.000 0.288 463 Y C 2.846 178.611 175.900 -0.226 0.000 1.146 463 Y CA 2.181 60.215 58.100 -0.112 0.000 1.164 463 Y CB -0.520 37.924 38.460 -0.026 0.000 0.982 463 Y HN -0.033 nan 8.280 nan 0.000 0.515 464 R N 0.290 120.696 120.500 -0.157 0.000 2.081 464 R HA -0.180 4.159 4.340 -0.001 0.000 0.235 464 R C 1.775 177.983 176.300 -0.153 0.000 1.131 464 R CA 1.760 57.730 56.100 -0.218 0.000 0.960 464 R CB -0.185 29.897 30.300 -0.363 0.000 0.856 464 R HN 0.306 nan 8.270 nan 0.000 0.436 465 N N 0.630 119.229 118.700 -0.167 0.000 2.188 465 N HA -0.125 4.615 4.740 -0.001 0.000 0.184 465 N C 1.803 177.157 175.510 -0.259 0.000 1.018 465 N CA 1.009 53.954 53.050 -0.174 0.000 0.858 465 N CB -0.138 38.257 38.487 -0.152 0.000 0.989 465 N HN 0.262 nan 8.380 nan 0.000 0.426 466 L N 0.552 121.548 121.223 -0.379 0.000 2.056 466 L HA -0.020 4.320 4.340 -0.001 0.000 0.207 466 L C 2.085 178.796 176.870 -0.264 0.000 1.078 466 L CA 0.740 55.343 54.840 -0.395 0.000 0.749 466 L CB -0.303 41.445 42.059 -0.517 0.000 0.901 466 L HN 0.088 nan 8.230 nan 0.000 0.433 467 I N -0.866 119.578 120.570 -0.209 0.000 2.286 467 I HA -0.280 3.890 4.170 -0.001 0.000 0.248 467 I C 2.588 178.550 176.117 -0.258 0.000 1.115 467 I CA 1.033 62.188 61.300 -0.242 0.000 1.392 467 I CB -0.280 37.637 38.000 -0.138 0.000 1.065 467 I HN 0.188 nan 8.210 nan 0.000 0.418 468 S N 0.959 116.592 115.700 -0.112 0.000 2.356 468 S HA -0.127 4.342 4.470 -0.001 0.000 0.223 468 S C 2.022 176.596 174.600 -0.044 0.000 1.032 468 S CA 1.310 59.503 58.200 -0.013 0.000 1.005 468 S CB -0.282 62.904 63.200 -0.022 0.000 0.867 468 S HN 0.327 nan 8.310 nan 0.000 0.449 469 I N 1.036 121.535 120.570 -0.118 0.000 2.226 469 I HA -0.193 3.977 4.170 -0.001 0.000 0.245 469 I C 2.748 178.776 176.117 -0.147 0.000 1.100 469 I CA 1.155 62.373 61.300 -0.137 0.000 1.374 469 I CB -0.268 37.620 38.000 -0.188 0.000 1.057 469 I HN 0.205 nan 8.210 nan 0.000 0.413 470 R N 0.272 120.666 120.500 -0.178 0.000 2.073 470 R HA -0.202 4.138 4.340 -0.001 0.000 0.234 470 R C 2.339 178.600 176.300 -0.065 0.000 1.134 470 R CA 1.841 57.847 56.100 -0.158 0.000 0.952 470 R CB -0.382 29.807 30.300 -0.185 0.000 0.850 470 R HN 0.458 nan 8.270 nan 0.000 0.433 471 H N -0.607 118.440 119.070 -0.038 0.000 2.352 471 H HA -0.113 4.443 4.556 -0.001 0.000 0.299 471 H C 1.459 176.767 175.328 -0.033 0.000 1.097 471 H CA 1.632 57.669 56.048 -0.020 0.000 1.311 471 H CB 0.184 29.938 29.762 -0.014 0.000 1.377 471 H HN 0.352 nan 8.280 nan 0.000 0.504 472 E N -0.093 120.152 120.200 0.074 0.000 2.502 472 E HA 0.018 4.367 4.350 -0.001 0.000 0.194 472 E C -0.245 176.341 176.600 -0.024 0.000 1.062 472 E CA 0.397 56.808 56.400 0.019 0.000 0.867 472 E CB 0.707 30.409 29.700 0.003 0.000 0.888 472 E HN 0.174 nan 8.360 nan 0.000 0.510 473 T N 1.235 115.749 114.554 -0.068 0.000 3.064 473 T HA 0.165 4.515 4.350 -0.001 0.000 0.367 473 T C -2.220 172.426 174.700 -0.089 0.000 1.202 473 T CA -1.523 60.490 62.100 -0.145 0.000 1.133 473 T CB 1.431 70.067 68.868 -0.387 0.000 1.074 473 T HN -0.148 nan 8.240 nan 0.000 0.519 474 P HA -0.189 nan 4.420 nan 0.000 0.216 474 P C 1.643 178.963 177.300 0.033 0.000 1.154 474 P CA 0.986 64.097 63.100 0.018 0.000 0.865 474 P CB 0.158 31.878 31.700 0.032 0.000 0.789 475 A N -0.895 121.955 122.820 0.049 0.000 2.019 475 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 475 A C 1.997 179.616 177.584 0.058 0.000 1.164 475 A CA 1.259 53.358 52.037 0.102 0.000 0.644 475 A CB -1.528 17.627 19.000 0.258 0.000 0.805 475 A HN 0.173 nan 8.150 nan 0.000 0.449 476 L N 0.147 121.340 121.223 -0.050 0.000 2.610 476 L HA -0.048 4.292 4.340 -0.001 0.000 0.232 476 L C 2.328 179.218 176.870 0.034 0.000 1.149 476 L CA 0.929 55.743 54.840 -0.043 0.000 0.872 476 L CB -0.214 41.750 42.059 -0.159 0.000 0.992 476 L HN 0.644 nan 8.230 nan 0.000 0.447 477 S N -2.288 113.461 115.700 0.081 0.000 2.979 477 S HA -0.043 4.427 4.470 -0.001 0.000 0.243 477 S C 1.645 176.414 174.600 0.281 0.000 1.036 477 S CA 0.489 58.789 58.200 0.167 0.000 0.846 477 S CB -0.170 63.121 63.200 0.151 0.000 0.806 477 S HN 0.298 nan 8.310 nan 0.000 0.568 478 T N -0.036 114.639 114.554 0.203 0.000 3.105 478 T HA 0.456 4.805 4.350 -0.001 0.000 0.253 478 T C 0.915 175.729 174.700 0.189 0.000 1.047 478 T CA 0.155 62.394 62.100 0.231 0.000 0.944 478 T CB -0.145 68.739 68.868 0.027 0.000 1.016 478 T HN 0.517 nan 8.240 nan 0.000 0.544 479 G N 1.894 110.791 108.800 0.161 0.000 2.606 479 G HA2 0.440 4.399 3.960 -0.001 0.000 0.252 479 G HA3 0.440 4.399 3.960 -0.001 0.000 0.252 479 G C 0.219 175.213 174.900 0.157 0.000 1.206 479 G CA -0.270 44.916 45.100 0.143 0.000 0.861 479 G HN 0.573 nan 8.290 nan 0.000 0.561 480 S N -0.988 114.791 115.700 0.131 0.000 2.596 480 S HA 0.342 4.812 4.470 -0.001 0.000 0.260 480 S C -0.581 174.131 174.600 0.187 0.000 1.336 480 S CA -0.194 58.085 58.200 0.132 0.000 0.993 480 S CB 0.813 64.066 63.200 0.087 0.000 0.923 480 S HN 0.847 nan 8.310 nan 0.000 0.567 481 Y N 0.266 120.583 120.300 0.029 0.000 2.442 481 Y HA 0.648 5.197 4.550 -0.001 0.000 0.344 481 Y C -0.525 175.391 175.900 0.027 0.000 0.976 481 Y CA -1.029 57.087 58.100 0.028 0.000 1.040 481 Y CB 1.574 40.005 38.460 -0.048 0.000 1.228 481 Y HN 0.940 nan 8.280 nan 0.000 0.451 482 R N 4.775 124.893 120.500 -0.636 0.000 2.515 482 R HA 0.237 4.577 4.340 -0.001 0.000 0.291 482 R C -1.982 173.947 176.300 -0.620 0.000 1.046 482 R CA -0.660 55.127 56.100 -0.522 0.000 0.914 482 R CB 1.150 31.337 30.300 -0.189 0.000 1.191 482 R HN 0.801 nan 8.270 nan 0.000 0.435 483 D N 5.006 125.094 120.400 -0.519 0.000 2.317 483 D HA 0.094 4.733 4.640 -0.001 0.000 0.252 483 D C 1.255 177.534 176.300 -0.036 0.000 1.174 483 D CA -0.169 53.721 54.000 -0.183 0.000 0.866 483 D CB 0.961 41.764 40.800 0.006 0.000 1.127 483 D HN 0.632 nan 8.370 nan 0.000 0.467 484 I N 1.938 122.533 120.570 0.042 0.000 2.493 484 I HA -0.145 4.024 4.170 -0.001 0.000 0.254 484 I C 0.527 176.697 176.117 0.089 0.000 1.160 484 I CA 0.939 62.285 61.300 0.077 0.000 1.445 484 I CB 0.087 38.188 38.000 0.168 0.000 1.086 484 I HN 0.339 nan 8.210 nan 0.000 0.433 485 D N -0.961 119.507 120.400 0.112 0.000 2.491 485 D HA 0.136 4.775 4.640 -0.001 0.000 0.232 485 D C -2.097 174.254 176.300 0.085 0.000 1.334 485 D CA -1.340 52.715 54.000 0.091 0.000 0.909 485 D CB 1.013 41.879 40.800 0.110 0.000 1.513 485 D HN -0.222 nan 8.370 nan 0.000 0.514 486 P HA -0.139 nan 4.420 nan 0.000 0.218 486 P C 1.171 178.482 177.300 0.018 0.000 1.146 486 P CA 1.181 64.303 63.100 0.038 0.000 0.813 486 P CB 0.273 31.988 31.700 0.025 0.000 0.778 487 S N -3.082 112.630 115.700 0.021 0.000 2.524 487 S HA 0.022 4.491 4.470 -0.001 0.000 0.216 487 S C 1.018 175.623 174.600 0.009 0.000 0.987 487 S CA -0.323 57.883 58.200 0.010 0.000 0.909 487 S CB -0.914 62.291 63.200 0.008 0.000 0.781 487 S HN 0.003 nan 8.310 nan 0.000 0.521 488 N N 2.131 120.846 118.700 0.025 0.000 2.431 488 N HA 0.283 5.023 4.740 -0.001 0.000 0.265 488 N C 0.355 175.859 175.510 -0.010 0.000 1.184 488 N CA 0.479 53.545 53.050 0.027 0.000 0.943 488 N CB 1.212 39.743 38.487 0.075 0.000 1.080 488 N HN 0.360 nan 8.380 nan 0.000 0.477 489 A N 3.166 125.971 122.820 -0.024 0.000 2.379 489 A HA 0.150 4.470 4.320 -0.001 0.000 0.236 489 A C 0.602 178.143 177.584 -0.072 0.000 1.272 489 A CA -0.038 51.964 52.037 -0.058 0.000 0.886 489 A CB 0.291 19.269 19.000 -0.037 0.000 0.962 489 A HN 0.622 nan 8.150 nan 0.000 0.504 490 D N -1.356 119.017 120.400 -0.046 0.000 2.597 490 D HA 0.212 4.852 4.640 -0.001 0.000 0.261 490 D C -0.112 176.175 176.300 -0.021 0.000 1.023 490 D CA 0.769 54.741 54.000 -0.048 0.000 0.927 490 D CB 0.671 41.453 40.800 -0.029 0.000 1.168 490 D HN 0.056 nan 8.370 nan 0.000 0.491 491 V N 1.818 121.748 119.914 0.026 0.000 2.443 491 V HA 0.188 4.307 4.120 -0.001 0.000 0.293 491 V C -1.213 174.947 176.094 0.109 0.000 1.021 491 V CA -1.022 61.316 62.300 0.064 0.000 0.848 491 V CB 1.945 33.802 31.823 0.056 0.000 0.998 491 V HN 0.061 nan 8.190 nan 0.000 0.424 492 Y N 4.637 124.931 120.300 -0.010 0.000 2.393 492 Y HA 0.688 5.238 4.550 -0.001 0.000 0.338 492 Y C 0.195 176.107 175.900 0.021 0.000 1.029 492 Y CA -1.111 57.004 58.100 0.025 0.000 1.239 492 Y CB 0.899 39.403 38.460 0.072 0.000 1.170 492 Y HN 0.745 nan 8.280 nan 0.000 0.515 493 A N 7.427 130.280 122.820 0.054 0.000 2.455 493 A HA 0.777 5.096 4.320 -0.001 0.000 0.300 493 A C -2.055 175.512 177.584 -0.029 0.000 1.040 493 A CA -0.558 51.327 52.037 -0.254 0.000 0.697 493 A CB 1.109 19.762 19.000 -0.578 0.000 1.265 493 A HN 0.834 nan 8.150 nan 0.000 0.407 494 Y N -1.220 118.916 120.300 -0.273 0.000 2.689 494 Y HA 0.824 5.374 4.550 -0.001 0.000 0.333 494 Y C -0.215 175.588 175.900 -0.162 0.000 1.208 494 Y CA -0.636 57.310 58.100 -0.256 0.000 1.055 494 Y CB 0.777 39.011 38.460 -0.376 0.000 1.304 494 Y HN 0.844 nan 8.280 nan 0.000 0.455 495 T N 0.011 114.557 114.554 -0.014 0.000 2.912 495 T HA 0.829 5.178 4.350 -0.001 0.000 0.288 495 T C -0.915 173.849 174.700 0.106 0.000 1.030 495 T CA -1.064 61.039 62.100 0.004 0.000 1.020 495 T CB 1.948 70.810 68.868 -0.009 0.000 1.056 495 T HN 0.692 nan 8.240 nan 0.000 0.480 496 R N 1.425 122.012 120.500 0.145 0.000 2.532 496 R HA 0.708 5.048 4.340 -0.001 0.000 0.297 496 R C -1.120 175.291 176.300 0.186 0.000 0.984 496 R CA -0.680 55.538 56.100 0.196 0.000 0.884 496 R CB 1.984 32.412 30.300 0.213 0.000 1.182 496 R HN 0.858 nan 8.270 nan 0.000 0.442 497 S N 1.760 117.546 115.700 0.144 0.000 2.548 497 S HA 0.608 5.077 4.470 -0.001 0.000 0.286 497 S C -1.031 173.635 174.600 0.110 0.000 1.098 497 S CA -0.849 57.422 58.200 0.117 0.000 0.930 497 S CB 2.931 66.166 63.200 0.058 0.000 1.070 497 S HN 0.519 nan 8.310 nan 0.000 0.480 498 Q N 0.837 120.701 119.800 0.105 0.000 2.352 498 Q HA 0.295 4.634 4.340 -0.001 0.000 0.270 498 Q C -1.707 174.332 176.000 0.066 0.000 1.006 498 Q CA -0.426 55.427 55.803 0.083 0.000 0.880 498 Q CB 1.088 29.883 28.738 0.095 0.000 1.392 498 Q HN 0.620 nan 8.270 nan 0.000 0.401 499 D N 2.916 123.342 120.400 0.043 0.000 2.701 499 D HA -0.231 4.409 4.640 -0.001 0.000 0.235 499 D C 0.664 176.980 176.300 0.026 0.000 1.155 499 D CA 2.051 56.070 54.000 0.032 0.000 0.649 499 D CB -1.168 39.653 40.800 0.034 0.000 1.050 499 D HN 1.134 nan 8.370 nan 0.000 0.425 500 G N -0.721 108.091 108.800 0.020 0.000 2.184 500 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.264 500 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.264 500 G C -0.004 174.888 174.900 -0.013 0.000 0.975 500 G CA 0.494 45.596 45.100 0.004 0.000 0.642 500 G HN 0.407 nan 8.290 nan 0.000 0.536 501 E N 0.783 120.983 120.200 -0.001 0.000 2.166 501 E HA 0.585 4.935 4.350 -0.001 0.000 0.275 501 E C -0.312 176.233 176.600 -0.091 0.000 0.941 501 E CA -0.111 56.253 56.400 -0.059 0.000 0.784 501 E CB 1.635 31.360 29.700 0.042 0.000 1.115 501 E HN 0.154 nan 8.360 nan 0.000 0.399 502 T N 2.643 117.048 114.554 -0.249 0.000 2.841 502 T HA 0.536 4.886 4.350 -0.001 0.000 0.283 502 T C -0.908 173.543 174.700 -0.415 0.000 1.000 502 T CA -0.498 61.494 62.100 -0.179 0.000 0.977 502 T CB 0.554 69.363 68.868 -0.097 0.000 0.979 502 T HN 0.215 nan 8.240 nan 0.000 0.446 503 Y N 1.326 121.630 120.300 0.006 0.000 2.485 503 Y HA 0.718 5.267 4.550 -0.001 0.000 0.345 503 Y C -0.437 175.445 175.900 -0.030 0.000 0.998 503 Y CA -1.254 56.843 58.100 -0.004 0.000 1.059 503 Y CB 1.655 40.101 38.460 -0.023 0.000 1.234 503 Y HN 0.453 nan 8.280 nan 0.000 0.461 504 L N 2.769 124.060 121.223 0.114 0.000 2.346 504 L HA 0.852 5.192 4.340 -0.001 0.000 0.276 504 L C -1.525 175.319 176.870 -0.043 0.000 1.006 504 L CA -0.684 54.170 54.840 0.022 0.000 0.817 504 L CB 1.616 43.731 42.059 0.093 0.000 1.272 504 L HN 0.428 nan 8.230 nan 0.000 0.421 505 V N 5.275 124.967 119.914 -0.370 0.000 2.495 505 V HA 0.661 4.781 4.120 -0.001 0.000 0.298 505 V C -0.756 175.054 176.094 -0.473 0.000 1.031 505 V CA -0.633 61.360 62.300 -0.513 0.000 0.871 505 V CB 1.935 33.096 31.823 -1.103 0.000 0.988 505 V HN 0.547 nan 8.190 nan 0.000 0.432 506 V N 5.142 124.922 119.914 -0.223 0.000 2.525 506 V HA 0.557 4.676 4.120 -0.001 0.000 0.299 506 V C -0.700 175.344 176.094 -0.084 0.000 1.034 506 V CA -0.519 61.620 62.300 -0.268 0.000 0.863 506 V CB 2.102 33.761 31.823 -0.275 0.000 0.999 506 V HN 0.600 nan 8.190 nan 0.000 0.423 507 V N 3.835 123.743 119.914 -0.009 0.000 2.482 507 V HA 0.423 4.542 4.120 -0.001 0.000 0.295 507 V C -0.219 175.991 176.094 0.193 0.000 1.026 507 V CA -0.784 61.606 62.300 0.149 0.000 0.856 507 V CB 1.947 33.973 31.823 0.337 0.000 1.001 507 V HN 0.853 nan 8.190 nan 0.000 0.424 508 N N 3.346 122.069 118.700 0.037 0.000 2.411 508 N HA 0.272 5.012 4.740 -0.001 0.000 0.259 508 N C -0.048 175.248 175.510 -0.357 0.000 1.103 508 N CA -0.200 52.800 53.050 -0.082 0.000 0.954 508 N CB 0.584 38.991 38.487 -0.132 0.000 1.085 508 N HN 0.482 nan 8.380 nan 0.000 0.485 509 F N 1.990 121.590 119.950 -0.584 0.000 2.692 509 F HA 0.280 4.806 4.527 -0.001 0.000 0.303 509 F C 0.587 175.621 175.800 -1.276 0.000 1.114 509 F CA 0.082 57.461 58.000 -1.035 0.000 1.361 509 F CB 0.233 38.934 39.000 -0.499 0.000 1.063 509 F HN 0.172 nan 8.300 nan 0.000 0.550 510 K N -0.038 119.815 120.400 -0.912 0.000 2.203 510 K HA 0.612 4.932 4.320 -0.001 0.000 0.251 510 K C 0.041 176.093 176.600 -0.913 0.000 0.944 510 K CA -0.497 55.362 56.287 -0.714 0.000 0.829 510 K CB 1.815 34.099 32.500 -0.360 0.000 1.125 510 K HN -0.140 nan 8.250 nan 0.000 0.430 511 A N 2.575 124.953 122.820 -0.738 0.000 3.105 511 A HA 0.198 4.517 4.320 -0.001 0.000 0.272 511 A C -0.405 176.908 177.584 -0.452 0.000 1.466 511 A CA 0.015 51.528 52.037 -0.873 0.000 1.101 511 A CB -0.319 17.875 19.000 -1.343 0.000 1.065 511 A HN 0.688 nan 8.150 nan 0.000 0.643 512 E N -0.104 119.917 120.200 -0.299 0.000 2.392 512 E HA 0.360 4.709 4.350 -0.001 0.000 0.279 512 E C -3.043 173.496 176.600 -0.100 0.000 0.964 512 E CA -2.183 54.142 56.400 -0.126 0.000 0.777 512 E CB 2.112 31.752 29.700 -0.101 0.000 1.249 512 E HN 0.083 nan 8.360 nan 0.000 0.449 513 P HA 0.153 nan 4.420 nan 0.000 0.269 513 P C -0.911 176.373 177.300 -0.028 0.000 1.215 513 P CA -0.186 62.902 63.100 -0.019 0.000 0.780 513 P CB 0.615 32.322 31.700 0.012 0.000 0.898 514 R N 0.714 121.204 120.500 -0.015 0.000 2.739 514 R HA 0.625 4.964 4.340 -0.001 0.000 0.271 514 R C -0.800 175.521 176.300 0.034 0.000 1.010 514 R CA -0.678 55.422 56.100 0.000 0.000 0.897 514 R CB 1.856 32.148 30.300 -0.014 0.000 1.236 514 R HN 0.367 nan 8.270 nan 0.000 0.466 515 S N 0.650 116.380 115.700 0.051 0.000 2.607 515 S HA 0.694 5.163 4.470 -0.001 0.000 0.303 515 S C -1.322 173.363 174.600 0.141 0.000 1.086 515 S CA -0.580 57.662 58.200 0.070 0.000 0.995 515 S CB 1.609 64.825 63.200 0.026 0.000 1.084 515 S HN 0.434 nan 8.310 nan 0.000 0.507 516 F N 1.592 121.522 119.950 -0.034 0.000 2.557 516 F HA 0.475 5.002 4.527 -0.001 0.000 0.316 516 F C -0.641 175.127 175.800 -0.054 0.000 1.141 516 F CA -0.298 57.678 58.000 -0.039 0.000 0.922 516 F CB 1.400 40.376 39.000 -0.040 0.000 1.194 516 F HN 0.455 nan 8.300 nan 0.000 0.443 517 T N 7.125 121.167 114.554 -0.853 0.000 2.733 517 T HA 0.461 4.810 4.350 -0.001 0.000 0.294 517 T C 0.257 174.355 174.700 -1.004 0.000 0.956 517 T CA -0.540 61.156 62.100 -0.673 0.000 0.987 517 T CB 0.571 69.207 68.868 -0.386 0.000 0.920 517 T HN 0.413 nan 8.240 nan 0.000 0.470 518 L N 4.141 124.984 121.223 -0.634 0.000 2.473 518 L HA 0.245 4.584 4.340 -0.001 0.000 0.268 518 L C -1.868 174.809 176.870 -0.321 0.000 1.215 518 L CA -1.843 52.747 54.840 -0.417 0.000 0.823 518 L CB -0.441 41.501 42.059 -0.194 0.000 1.099 518 L HN 0.303 nan 8.230 nan 0.000 0.483 519 P HA -0.018 nan 4.420 nan 0.000 0.268 519 P C -0.889 176.303 177.300 -0.180 0.000 1.208 519 P CA -0.172 62.837 63.100 -0.152 0.000 0.777 519 P CB 0.321 31.970 31.700 -0.086 0.000 0.875 520 D N 1.586 121.900 120.400 -0.144 0.000 2.487 520 D HA 0.131 4.770 4.640 -0.001 0.000 0.243 520 D C 1.568 177.776 176.300 -0.153 0.000 1.154 520 D CA 1.795 55.713 54.000 -0.137 0.000 0.876 520 D CB 0.229 40.976 40.800 -0.088 0.000 1.161 520 D HN 0.694 nan 8.370 nan 0.000 0.478 521 G N 2.536 111.212 108.800 -0.207 0.000 2.241 521 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.244 521 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.244 521 G C 0.450 175.124 174.900 -0.377 0.000 0.998 521 G CA 0.263 45.248 45.100 -0.192 0.000 0.621 521 G HN 0.539 nan 8.290 nan 0.000 0.519 522 M N 2.012 121.350 119.600 -0.437 0.000 2.216 522 M HA 0.598 5.078 4.480 -0.001 0.000 0.356 522 M C -0.450 175.468 176.300 -0.638 0.000 1.205 522 M CA -0.378 54.695 55.300 -0.378 0.000 1.122 522 M CB 0.526 33.007 32.600 -0.197 0.000 1.571 522 M HN 0.268 nan 8.290 nan 0.000 0.464 523 H N 4.779 123.823 119.070 -0.043 0.000 2.851 523 H HA 0.386 4.941 4.556 -0.001 0.000 0.372 523 H C -0.713 174.590 175.328 -0.041 0.000 1.158 523 H CA -0.770 55.250 56.048 -0.046 0.000 1.159 523 H CB 1.620 31.359 29.762 -0.040 0.000 1.757 523 H HN 0.601 nan 8.280 nan 0.000 0.546 524 I N 1.500 122.113 120.570 0.072 0.000 2.648 524 I HA -0.037 4.132 4.170 -0.001 0.000 0.284 524 I C 1.243 177.396 176.117 0.060 0.000 1.153 524 I CA 0.546 61.867 61.300 0.034 0.000 1.426 524 I CB 0.841 38.829 38.000 -0.020 0.000 1.381 524 I HN 0.771 nan 8.210 nan 0.000 0.571 525 A N 4.648 127.505 122.820 0.060 0.000 2.026 525 A HA 0.512 4.831 4.320 -0.001 0.000 0.201 525 A C 0.790 178.412 177.584 0.063 0.000 1.318 525 A CA 0.822 52.886 52.037 0.045 0.000 0.857 525 A CB 0.251 19.260 19.000 0.015 0.000 0.939 525 A HN 0.774 nan 8.150 nan 0.000 0.476 526 E N -1.257 119.004 120.200 0.101 0.000 2.375 526 E HA 0.565 4.915 4.350 -0.001 0.000 0.280 526 E C -1.109 175.604 176.600 0.189 0.000 0.972 526 E CA -0.253 56.219 56.400 0.119 0.000 0.782 526 E CB 0.738 30.491 29.700 0.089 0.000 1.229 526 E HN 0.117 nan 8.360 nan 0.000 0.439 527 T N 2.593 117.250 114.554 0.171 0.000 2.756 527 T HA 0.380 4.730 4.350 -0.001 0.000 0.290 527 T C 0.771 175.483 174.700 0.021 0.000 0.985 527 T CA -0.309 61.881 62.100 0.149 0.000 0.955 527 T CB 0.721 69.714 68.868 0.209 0.000 0.930 527 T HN 0.433 nan 8.240 nan 0.000 0.451 528 L N 3.822 125.003 121.223 -0.069 0.000 2.131 528 L HA 0.485 4.825 4.340 -0.001 0.000 0.206 528 L C 0.639 177.457 176.870 -0.088 0.000 1.087 528 L CA 1.195 55.997 54.840 -0.063 0.000 0.767 528 L CB -0.069 41.941 42.059 -0.081 0.000 0.917 528 L HN 0.636 nan 8.230 nan 0.000 0.441 529 I N -2.135 118.350 120.570 -0.142 0.000 2.739 529 I HA 0.190 4.359 4.170 -0.001 0.000 0.295 529 I C -1.746 174.346 176.117 -0.043 0.000 1.677 529 I CA -0.498 60.767 61.300 -0.058 0.000 0.976 529 I CB 1.678 39.618 38.000 -0.100 0.000 1.430 529 I HN -0.059 nan 8.210 nan 0.000 0.525 530 E N 2.916 123.189 120.200 0.122 0.000 2.413 530 E HA 0.542 4.891 4.350 -0.001 0.000 0.277 530 E C -1.662 175.040 176.600 0.170 0.000 0.958 530 E CA -0.853 55.627 56.400 0.134 0.000 0.779 530 E CB 2.375 32.133 29.700 0.097 0.000 1.278 530 E HN 0.571 nan 8.360 nan 0.000 0.456 531 S N -0.375 115.330 115.700 0.009 0.000 2.513 531 S HA 0.473 4.942 4.470 -0.001 0.000 0.299 531 S C 0.019 174.551 174.600 -0.113 0.000 1.087 531 S CA -0.522 57.490 58.200 -0.313 0.000 1.012 531 S CB 1.624 64.298 63.200 -0.876 0.000 1.044 531 S HN 0.551 nan 8.310 nan 0.000 0.485 532 S N 0.058 115.698 115.700 -0.099 0.000 3.473 532 S HA -0.155 4.315 4.470 -0.001 0.000 0.339 532 S C 0.126 174.752 174.600 0.043 0.000 1.148 532 S CA 1.070 59.270 58.200 0.002 0.000 0.969 532 S CB -1.929 61.308 63.200 0.061 0.000 0.936 532 S HN 1.183 nan 8.310 nan 0.000 0.530 533 S N 1.139 116.863 115.700 0.040 0.000 2.475 533 S HA 0.607 5.076 4.470 -0.001 0.000 0.298 533 S C -0.800 173.834 174.600 0.058 0.000 1.119 533 S CA -1.263 56.975 58.200 0.064 0.000 1.085 533 S CB 1.270 64.522 63.200 0.086 0.000 1.028 533 S HN 0.178 nan 8.310 nan 0.000 0.489 534 P HA 0.357 nan 4.420 nan 0.000 0.239 534 P C -0.278 177.054 177.300 0.052 0.000 1.188 534 P CA 0.135 63.265 63.100 0.050 0.000 0.794 534 P CB 0.234 31.962 31.700 0.047 0.000 0.937 535 A N -0.640 122.217 122.820 0.062 0.000 2.582 535 A HA 0.623 4.943 4.320 -0.001 0.000 0.297 535 A C -0.795 176.839 177.584 0.084 0.000 1.059 535 A CA -0.393 51.683 52.037 0.064 0.000 0.705 535 A CB 0.858 19.888 19.000 0.051 0.000 1.279 535 A HN 0.171 nan 8.150 nan 0.000 0.404 536 A N 2.725 125.601 122.820 0.093 0.000 2.366 536 A HA 0.762 5.081 4.320 -0.001 0.000 0.249 536 A C -1.804 175.840 177.584 0.101 0.000 1.084 536 A CA -0.959 51.156 52.037 0.129 0.000 0.794 536 A CB -0.498 18.580 19.000 0.131 0.000 1.034 536 A HN 0.711 nan 8.150 nan 0.000 0.491 537 P HA 0.405 nan 4.420 nan 0.000 0.274 537 P C -0.355 176.974 177.300 0.047 0.000 1.246 537 P CA -0.069 63.057 63.100 0.044 0.000 0.795 537 P CB 0.873 32.560 31.700 -0.022 0.000 1.006 538 A N 1.386 124.222 122.820 0.027 0.000 2.351 538 A HA 0.516 4.836 4.320 -0.001 0.000 0.257 538 A C 0.563 178.161 177.584 0.022 0.000 1.087 538 A CA -0.272 51.780 52.037 0.024 0.000 0.798 538 A CB -0.347 18.660 19.000 0.012 0.000 1.033 538 A HN 0.676 nan 8.150 nan 0.000 0.488 539 A N 0.449 123.283 122.820 0.023 0.000 2.511 539 A HA 0.482 4.802 4.320 -0.001 0.000 0.242 539 A C 1.544 179.129 177.584 0.001 0.000 1.069 539 A CA 0.780 52.830 52.037 0.021 0.000 0.763 539 A CB -0.691 18.320 19.000 0.017 0.000 1.001 539 A HN 2.742 nan 8.150 nan 0.000 0.498 540 G N 0.483 109.286 108.800 0.006 0.000 2.175 540 G HA2 0.155 4.115 3.960 -0.001 0.000 0.244 540 G HA3 0.155 4.115 3.960 -0.001 0.000 0.244 540 G C 0.643 175.554 174.900 0.018 0.000 0.982 540 G CA 0.418 45.500 45.100 -0.030 0.000 0.641 540 G HN 2.259 nan 8.290 nan 0.000 0.527 541 A N 0.090 122.929 122.820 0.031 0.000 2.531 541 A HA 0.659 4.978 4.320 -0.001 0.000 0.236 541 A C 1.388 179.019 177.584 0.079 0.000 1.062 541 A CA 1.354 53.408 52.037 0.028 0.000 0.760 541 A CB 0.546 19.536 19.000 -0.017 0.000 0.995 541 A HN 1.897 nan 8.150 nan 0.000 0.501 542 A N 1.607 124.465 122.820 0.064 0.000 2.470 542 A HA 0.556 4.875 4.320 -0.001 0.000 0.251 542 A C 0.646 178.181 177.584 -0.082 0.000 1.245 542 A CA 0.737 52.789 52.037 0.026 0.000 0.932 542 A CB -0.375 18.673 19.000 0.081 0.000 1.037 542 A HN 2.031 nan 8.150 nan 0.000 0.522 543 S N -1.265 114.394 115.700 -0.067 0.000 2.611 543 S HA 0.769 5.238 4.470 -0.001 0.000 0.268 543 S C -1.397 173.181 174.600 -0.036 0.000 1.156 543 S CA -0.732 57.417 58.200 -0.085 0.000 0.817 543 S CB 0.809 63.958 63.200 -0.086 0.000 1.122 543 S HN 0.337 nan 8.310 nan 0.000 0.466 544 L N 0.510 121.741 121.223 0.012 0.000 2.434 544 L HA 0.685 5.025 4.340 -0.001 0.000 0.260 544 L C -1.056 175.846 176.870 0.053 0.000 0.983 544 L CA -0.831 54.023 54.840 0.024 0.000 0.820 544 L CB 2.175 44.248 42.059 0.023 0.000 1.361 544 L HN 0.607 nan 8.230 nan 0.000 0.410 545 E N 2.956 123.181 120.200 0.042 0.000 2.151 545 E HA 0.559 4.909 4.350 -0.001 0.000 0.275 545 E C -1.127 175.505 176.600 0.053 0.000 0.936 545 E CA -0.384 56.043 56.400 0.044 0.000 0.777 545 E CB 2.160 31.879 29.700 0.032 0.000 1.108 545 E HN 0.388 nan 8.360 nan 0.000 0.401 546 L N 2.777 124.030 121.223 0.051 0.000 2.307 546 L HA 0.305 4.645 4.340 -0.001 0.000 0.284 546 L C 0.659 177.549 176.870 0.034 0.000 1.023 546 L CA -0.988 53.880 54.840 0.047 0.000 0.810 546 L CB 1.147 43.227 42.059 0.035 0.000 1.231 546 L HN 0.157 nan 8.230 nan 0.000 0.423 547 Q N 2.648 122.478 119.800 0.050 0.000 2.368 547 Q HA 0.281 4.621 4.340 -0.001 0.000 0.237 547 Q C -2.237 173.787 176.000 0.040 0.000 0.987 547 Q CA -1.870 53.969 55.803 0.061 0.000 0.896 547 Q CB 0.492 29.283 28.738 0.089 0.000 1.241 547 Q HN 0.271 nan 8.270 nan 0.000 0.485 548 P HA -0.137 nan 4.420 nan 0.000 0.261 548 P C -0.601 176.738 177.300 0.066 0.000 1.173 548 P CA 0.607 63.666 63.100 -0.068 0.000 0.760 548 P CB 0.055 31.734 31.700 -0.035 0.000 0.783 549 W N -0.325 120.886 121.300 -0.148 0.000 3.904 549 W HA -0.244 4.415 4.660 -0.001 0.000 0.312 549 W C 0.715 177.185 176.519 -0.082 0.000 1.159 549 W CA 0.420 57.682 57.345 -0.138 0.000 0.704 549 W CB -1.881 27.504 29.460 -0.125 0.000 2.209 549 W HN 0.439 nan 8.180 nan 0.000 1.468 550 Q N 1.502 121.367 119.800 0.107 0.000 2.364 550 Q HA 0.324 4.664 4.340 -0.001 0.000 0.267 550 Q C 0.639 176.687 176.000 0.081 0.000 0.999 550 Q CA 0.943 56.798 55.803 0.087 0.000 0.886 550 Q CB 0.944 29.727 28.738 0.074 0.000 1.243 550 Q HN 0.151 nan 8.270 nan 0.000 0.415 551 S N 1.685 117.434 115.700 0.081 0.000 2.595 551 S HA 0.958 5.427 4.470 -0.001 0.000 0.281 551 S C -0.646 174.013 174.600 0.098 0.000 1.117 551 S CA -0.195 58.063 58.200 0.097 0.000 0.873 551 S CB 2.093 65.369 63.200 0.126 0.000 1.108 551 S HN 0.894 nan 8.310 nan 0.000 0.477 552 G N 0.377 109.196 108.800 0.031 0.000 2.632 552 G HA2 0.586 4.546 3.960 -0.001 0.000 0.292 552 G HA3 0.586 4.546 3.960 -0.001 0.000 0.292 552 G C -1.887 172.748 174.900 -0.441 0.000 1.465 552 G CA -0.816 44.176 45.100 -0.179 0.000 0.824 552 G HN 0.855 nan 8.290 nan 0.000 0.509 553 I N 0.570 120.719 120.570 -0.703 0.000 2.466 553 I HA 0.488 4.657 4.170 -0.001 0.000 0.289 553 I C -1.274 174.384 176.117 -0.765 0.000 1.026 553 I CA -0.827 60.149 61.300 -0.540 0.000 1.078 553 I CB 2.071 39.892 38.000 -0.298 0.000 1.249 553 I HN 0.435 nan 8.210 nan 0.000 0.429 554 Y N 3.907 124.238 120.300 0.052 0.000 2.477 554 Y HA 0.435 4.985 4.550 -0.001 0.000 0.347 554 Y C -0.138 175.823 175.900 0.102 0.000 0.981 554 Y CA -1.016 57.128 58.100 0.074 0.000 1.033 554 Y CB 1.764 40.241 38.460 0.028 0.000 1.245 554 Y HN 0.394 nan 8.280 nan 0.000 0.455 555 K N 2.710 123.229 120.400 0.197 0.000 2.205 555 K HA 0.653 4.972 4.320 -0.001 0.000 0.279 555 K C -0.610 175.959 176.600 -0.051 0.000 1.027 555 K CA -0.491 55.740 56.287 -0.093 0.000 0.932 555 K CB 0.799 33.248 32.500 -0.084 0.000 1.032 555 K HN 0.638 nan 8.250 nan 0.000 0.466 556 V N 0.295 120.122 119.914 -0.145 0.000 3.204 556 V HA 0.691 4.811 4.120 -0.001 0.000 0.316 556 V C -0.828 175.222 176.094 -0.074 0.000 1.160 556 V CA -0.775 61.489 62.300 -0.060 0.000 1.044 556 V CB 1.562 33.361 31.823 -0.041 0.000 1.136 556 V HN 0.999 nan 8.190 nan 0.000 0.455 557 K N 0.000 120.389 120.400 -0.019 0.000 2.780 557 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 557 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 557 K CB 0.000 32.509 32.500 0.014 0.000 1.064 557 K HN 0.000 nan 8.250 nan 0.000 0.543