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 2wyo_1_A DATA FIRST_RESID -6 DATA SEQUENCE NLYFQGHMVL KLLLELGAER YAEQFAAKCH ELGMVMKESA GPGRVPVPVT DATA SEQUENCE LQPSMISRGE FGTLCCMQPL WNEAVDNTAR NFTFLRDALQ ETAASDVNFT DATA SEQUENCE GKLLNMLQEV YLSGGPFQQL MLGIFRTDYM REGVYDKXXS TTASRWKNVE DATA SEQUENCE INTISCSFAG LSPLITEFHQ HIAAYLQVLQ KARGXXXXXG VENMSWIWGK DATA SEQUENCE GNCRLERSVS GDVVPKAIAD AVRAWVEQQK FASLRASWEQ XXXXXXXXXX DATA SEQUENCE XXXXXVLDTA PVVLVVVQEN ERNTADQYAL LMRVLEEHRI RFIFRTLQEL DATA SEQUENCE HLSLKLHSIS PEQPPLAVVD GHYPIAVAYF RSTYVPEDFP TDATWAARLS DATA SEQUENCE LERSSAIKCP SIPYHLLTFK KLQQLLCDVD RVLVPVAFCG DSDKAGLLQR DATA SEQUENCE HFVPQYSLNP KEVGEEAVEK VIHDVLQRPD QFVLKPQLEG GGNLLSGETM DATA SEQUENCE XXXXXXXXXX XXVTYSKVRC EYVVMSRIQF HVSTGSLLAR GDVVQLERNM DATA SEQUENCE CSEVGIFGVI LSAAKGSSVG TNGSSVLFNT FAGYTVRSKP ADAXXXXXXX DATA SEQUENCE XVAALDSLAV VP 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 -6 N HA 0.000 nan 4.740 nan 0.000 0.220 -6 N C 0.000 175.477 175.510 -0.054 0.000 1.280 -6 N CA 0.000 53.100 53.050 0.084 0.000 0.885 -6 N CB 0.000 38.553 38.487 0.111 0.000 1.341 -5 L N 1.883 122.982 121.223 -0.206 0.000 2.389 -5 L HA 0.334 4.676 4.340 0.002 0.000 0.265 -5 L C -0.048 176.489 176.870 -0.555 0.000 1.167 -5 L CA -0.268 54.407 54.840 -0.274 0.000 1.045 -5 L CB -0.473 41.519 42.059 -0.111 0.000 1.351 -5 L HN 0.184 nan 8.230 nan 0.000 0.419 -4 Y N 0.304 120.083 120.300 -0.868 0.000 2.532 -4 Y HA 0.192 4.744 4.550 0.002 0.000 0.283 -4 Y C 0.314 175.810 175.900 -0.672 0.000 1.181 -4 Y CA -0.256 57.296 58.100 -0.914 0.000 1.256 -4 Y CB 0.142 37.622 38.460 -1.633 0.000 1.112 -4 Y HN 0.378 nan 8.280 nan 0.000 0.521 -3 F N 1.009 120.957 119.950 -0.004 0.000 2.542 -3 F HA 0.318 4.846 4.527 0.003 0.000 0.323 -3 F C -0.175 175.664 175.800 0.066 0.000 1.411 -3 F CA -1.485 56.548 58.000 0.055 0.000 1.124 -3 F CB 0.042 39.078 39.000 0.060 0.000 1.331 -3 F HN 0.078 nan 8.300 nan 0.000 0.560 -2 Q N -1.372 118.536 119.800 0.179 0.000 3.712 -2 Q HA 0.411 4.752 4.340 0.002 0.000 0.242 -2 Q C 0.490 176.569 176.000 0.131 0.000 0.837 -2 Q CA -0.324 55.576 55.803 0.161 0.000 0.826 -2 Q CB 0.599 29.407 28.738 0.117 0.000 1.529 -2 Q HN 0.363 nan 8.270 nan 0.000 0.405 -1 G N 0.086 108.950 108.800 0.108 0.000 2.603 -1 G HA2 -0.107 3.854 3.960 0.002 0.000 0.214 -1 G HA3 -0.107 3.854 3.960 0.002 0.000 0.214 -1 G C 0.728 175.616 174.900 -0.019 0.000 1.140 -1 G CA 0.240 45.353 45.100 0.021 0.000 0.800 -1 G HN 0.516 nan 8.290 nan 0.000 0.533 0 H N -0.674 118.442 119.070 0.077 0.000 2.521 0 H HA 0.043 4.601 4.556 0.002 0.000 0.286 0 H C 2.311 177.675 175.328 0.061 0.000 1.034 0 H CA 1.056 57.142 56.048 0.065 0.000 1.278 0 H CB 0.037 29.835 29.762 0.060 0.000 1.386 0 H HN 0.284 nan 8.280 nan 0.000 0.567 1 M N 0.313 120.015 119.600 0.169 0.000 2.308 1 M HA -0.248 4.234 4.480 0.002 0.000 0.257 1 M C 1.939 178.281 176.300 0.070 0.000 1.070 1 M CA 1.692 57.060 55.300 0.114 0.000 1.080 1 M CB -0.641 32.024 32.600 0.109 0.000 1.274 1 M HN 0.152 nan 8.290 nan 0.000 0.434 2 V N -0.421 119.537 119.914 0.074 0.000 2.358 2 V HA -0.221 3.900 4.120 0.002 0.000 0.246 2 V C 2.349 178.459 176.094 0.027 0.000 1.047 2 V CA 1.556 63.879 62.300 0.039 0.000 1.035 2 V CB -0.926 30.948 31.823 0.086 0.000 0.658 2 V HN 0.541 nan 8.190 nan 0.000 0.452 3 L N 0.500 121.756 121.223 0.056 0.000 1.961 3 L HA -0.161 4.180 4.340 0.002 0.000 0.210 3 L C 2.457 179.352 176.870 0.041 0.000 1.072 3 L CA 2.368 57.237 54.840 0.048 0.000 0.749 3 L CB -1.203 40.910 42.059 0.089 0.000 0.889 3 L HN 0.335 nan 8.230 nan 0.000 0.432 4 K N -0.781 119.666 120.400 0.078 0.000 2.081 4 K HA -0.290 4.031 4.320 0.002 0.000 0.222 4 K C 2.110 178.730 176.600 0.034 0.000 1.055 4 K CA 2.741 59.066 56.287 0.064 0.000 0.954 4 K CB -0.513 32.037 32.500 0.083 0.000 0.732 4 K HN 0.376 nan 8.250 nan 0.000 0.458 5 L N 0.525 121.761 121.223 0.021 0.000 2.056 5 L HA -0.163 4.179 4.340 0.002 0.000 0.207 5 L C 2.471 179.315 176.870 -0.043 0.000 1.078 5 L CA 0.872 55.713 54.840 0.001 0.000 0.749 5 L CB -0.301 41.751 42.059 -0.013 0.000 0.901 5 L HN 0.274 nan 8.230 nan 0.000 0.433 6 L N -0.533 120.642 121.223 -0.080 0.000 2.012 6 L HA -0.265 4.077 4.340 0.002 0.000 0.210 6 L C 2.489 179.314 176.870 -0.075 0.000 1.073 6 L CA 1.443 56.189 54.840 -0.157 0.000 0.748 6 L CB -0.529 41.326 42.059 -0.340 0.000 0.891 6 L HN 0.272 nan 8.230 nan 0.000 0.431 7 L N -0.967 120.244 121.223 -0.020 0.000 2.005 7 L HA -0.175 4.166 4.340 0.002 0.000 0.207 7 L C 2.576 179.465 176.870 0.032 0.000 1.072 7 L CA 1.232 56.096 54.840 0.040 0.000 0.744 7 L CB -0.725 41.368 42.059 0.057 0.000 0.895 7 L HN 0.270 nan 8.230 nan 0.000 0.433 8 E N 0.604 120.816 120.200 0.020 0.000 2.049 8 E HA -0.232 4.119 4.350 0.002 0.000 0.198 8 E C 2.032 178.639 176.600 0.011 0.000 1.007 8 E CA 1.418 57.829 56.400 0.018 0.000 0.809 8 E CB -0.207 29.505 29.700 0.021 0.000 0.749 8 E HN 0.468 nan 8.360 nan 0.000 0.450 9 L N -0.241 120.981 121.223 -0.002 0.000 2.612 9 L HA 0.153 4.495 4.340 0.002 0.000 0.230 9 L C 1.141 178.006 176.870 -0.008 0.000 1.140 9 L CA 0.209 55.041 54.840 -0.014 0.000 0.896 9 L CB 0.037 42.073 42.059 -0.037 0.000 1.065 9 L HN 0.247 nan 8.230 nan 0.000 0.447 10 G N 0.675 109.487 108.800 0.020 0.000 2.221 10 G HA2 -0.293 3.668 3.960 0.002 0.000 0.265 10 G HA3 -0.293 3.668 3.960 0.002 0.000 0.265 10 G C 0.530 175.483 174.900 0.088 0.000 1.041 10 G CA 0.098 45.231 45.100 0.054 0.000 0.807 10 G HN 0.556 nan 8.290 nan 0.000 0.502 11 A N -0.326 122.545 122.820 0.085 0.000 2.586 11 A HA 0.474 4.795 4.320 0.002 0.000 0.231 11 A C 0.698 178.504 177.584 0.371 0.000 1.055 11 A CA 1.333 53.487 52.037 0.194 0.000 0.756 11 A CB 0.225 19.293 19.000 0.112 0.000 0.988 11 A HN 1.737 nan 8.150 nan 0.000 0.509 12 E N 1.066 121.473 120.200 0.345 0.000 2.340 12 E HA 0.584 4.936 4.350 0.002 0.000 0.273 12 E C -0.522 176.102 176.600 0.039 0.000 0.891 12 E CA -1.055 55.444 56.400 0.164 0.000 0.757 12 E CB 0.936 30.687 29.700 0.085 0.000 1.231 12 E HN 0.616 nan 8.360 nan 0.000 0.439 13 R N 1.819 122.193 120.500 -0.211 0.000 3.251 13 R HA -0.234 4.108 4.340 0.002 0.000 0.249 13 R C -0.161 175.965 176.300 -0.290 0.000 0.949 13 R CA 1.248 57.191 56.100 -0.262 0.000 0.645 13 R CB -2.346 27.881 30.300 -0.122 0.000 1.065 13 R HN 0.721 nan 8.270 nan 0.000 0.452 14 Y N -3.603 116.575 120.300 -0.203 0.000 2.479 14 Y HA 0.338 4.889 4.550 0.002 0.000 0.283 14 Y C 2.239 177.801 175.900 -0.564 0.000 1.109 14 Y CA 0.188 57.951 58.100 -0.563 0.000 1.239 14 Y CB -0.500 37.626 38.460 -0.556 0.000 1.108 14 Y HN 0.126 nan 8.280 nan 0.000 0.548 15 A N 1.166 123.861 122.820 -0.210 0.000 1.884 15 A HA -0.325 3.996 4.320 0.002 0.000 0.219 15 A C 2.127 179.705 177.584 -0.009 0.000 1.197 15 A CA 2.570 54.617 52.037 0.017 0.000 0.637 15 A CB -0.836 18.147 19.000 -0.028 0.000 0.827 15 A HN 0.472 nan 8.150 nan 0.000 0.450 16 E N -0.697 119.447 120.200 -0.094 0.000 2.285 16 E HA -0.107 4.244 4.350 0.002 0.000 0.194 16 E C 2.085 178.656 176.600 -0.049 0.000 0.997 16 E CA 1.162 57.538 56.400 -0.040 0.000 0.845 16 E CB -0.286 29.387 29.700 -0.045 0.000 0.782 16 E HN 0.731 nan 8.360 nan 0.000 0.491 17 Q N -0.848 118.854 119.800 -0.163 0.000 2.050 17 Q HA -0.165 4.176 4.340 0.002 0.000 0.202 17 Q C 1.453 177.429 176.000 -0.040 0.000 0.980 17 Q CA 1.630 57.323 55.803 -0.184 0.000 0.840 17 Q CB -0.176 28.328 28.738 -0.390 0.000 0.898 17 Q HN 0.297 nan 8.270 nan 0.000 0.424 18 F N 0.418 120.389 119.950 0.035 0.000 2.134 18 F HA -0.050 4.478 4.527 0.002 0.000 0.299 18 F C 2.452 178.337 175.800 0.141 0.000 1.097 18 F CA 0.785 58.862 58.000 0.128 0.000 1.264 18 F CB -1.365 37.802 39.000 0.278 0.000 1.001 18 F HN 0.200 nan 8.300 nan 0.000 0.479 19 A N 0.283 123.255 122.820 0.254 0.000 1.908 19 A HA -0.118 4.203 4.320 0.002 0.000 0.218 19 A C 2.504 180.172 177.584 0.140 0.000 1.181 19 A CA 2.165 54.282 52.037 0.133 0.000 0.627 19 A CB -1.306 17.762 19.000 0.114 0.000 0.818 19 A HN 0.302 nan 8.150 nan 0.000 0.445 20 A N -0.538 122.359 122.820 0.127 0.000 1.933 20 A HA -0.153 4.169 4.320 0.002 0.000 0.218 20 A C 2.075 179.711 177.584 0.085 0.000 1.175 20 A CA 2.328 54.432 52.037 0.112 0.000 0.628 20 A CB -0.384 18.639 19.000 0.038 0.000 0.814 20 A HN 0.459 nan 8.150 nan 0.000 0.444 21 K N -0.330 120.098 120.400 0.048 0.000 2.097 21 K HA -0.089 4.232 4.320 0.002 0.000 0.205 21 K C 1.856 178.503 176.600 0.079 0.000 1.050 21 K CA 1.719 58.010 56.287 0.006 0.000 0.938 21 K CB -0.895 31.522 32.500 -0.139 0.000 0.718 21 K HN 0.518 nan 8.250 nan 0.000 0.442 22 C N -0.081 119.256 119.300 0.062 0.000 2.413 22 C HA -0.111 4.351 4.460 0.002 0.000 0.278 22 C C 2.335 177.278 174.990 -0.078 0.000 1.224 22 C CA 1.312 60.271 59.018 -0.097 0.000 1.732 22 C CB -1.224 26.358 27.740 -0.263 0.000 2.050 22 C HN 0.606 nan 8.230 nan 0.000 0.463 23 H N 0.015 119.078 119.070 -0.012 0.000 2.353 23 H HA -0.195 4.363 4.556 0.002 0.000 0.298 23 H C 2.302 177.624 175.328 -0.009 0.000 1.103 23 H CA 2.060 58.100 56.048 -0.013 0.000 1.293 23 H CB -0.152 29.604 29.762 -0.010 0.000 1.372 23 H HN 0.582 nan 8.280 nan 0.000 0.501 24 E N 0.588 120.864 120.200 0.126 0.000 2.058 24 E HA -0.178 4.174 4.350 0.002 0.000 0.194 24 E C 1.513 178.141 176.600 0.047 0.000 0.997 24 E CA 1.098 57.539 56.400 0.068 0.000 0.801 24 E CB -0.015 29.714 29.700 0.050 0.000 0.746 24 E HN 0.464 nan 8.360 nan 0.000 0.450 25 L N -0.747 120.498 121.223 0.037 0.000 2.599 25 L HA 0.152 4.493 4.340 0.002 0.000 0.230 25 L C 1.479 178.351 176.870 0.004 0.000 1.141 25 L CA 0.401 55.254 54.840 0.023 0.000 0.877 25 L CB 0.132 42.209 42.059 0.029 0.000 1.009 25 L HN 0.412 nan 8.230 nan 0.000 0.447 26 G N 0.242 109.046 108.800 0.006 0.000 2.184 26 G HA2 -0.346 3.616 3.960 0.002 0.000 0.264 26 G HA3 -0.346 3.616 3.960 0.002 0.000 0.264 26 G C 0.431 175.309 174.900 -0.037 0.000 0.975 26 G CA 0.022 45.122 45.100 -0.000 0.000 0.642 26 G HN 0.343 nan 8.290 nan 0.000 0.536 27 M N 1.249 120.798 119.600 -0.085 0.000 3.268 27 M HA 0.421 4.903 4.480 0.002 0.000 0.249 27 M C 0.643 176.842 176.300 -0.169 0.000 1.527 27 M CA 0.349 55.567 55.300 -0.137 0.000 1.645 27 M CB -0.086 32.377 32.600 -0.230 0.000 1.193 27 M HN 0.548 nan 8.290 nan 0.000 0.534 28 V N 0.669 120.522 119.914 -0.103 0.000 3.181 28 V HA 0.854 4.976 4.120 0.002 0.000 0.308 28 V C -0.723 175.348 176.094 -0.038 0.000 1.214 28 V CA -1.171 61.066 62.300 -0.106 0.000 1.053 28 V CB 2.528 34.303 31.823 -0.080 0.000 1.069 28 V HN 0.721 nan 8.190 nan 0.000 0.441 29 M N 0.508 120.091 119.600 -0.028 0.000 2.622 29 M HA 0.620 5.101 4.480 0.002 0.000 0.276 29 M C -1.265 175.038 176.300 0.005 0.000 1.265 29 M CA -0.784 54.515 55.300 -0.002 0.000 0.850 29 M CB 2.377 34.978 32.600 0.002 0.000 1.720 29 M HN 0.793 nan 8.290 nan 0.000 0.465 30 K N 2.143 122.547 120.400 0.006 0.000 2.379 30 K HA 0.173 4.494 4.320 0.002 0.000 0.284 30 K C -0.116 176.487 176.600 0.006 0.000 1.044 30 K CA 0.075 56.366 56.287 0.007 0.000 0.974 30 K CB 0.651 33.150 32.500 -0.002 0.000 0.962 30 K HN 0.743 nan 8.250 nan 0.000 0.474 31 E N 0.687 120.894 120.200 0.011 0.000 2.552 31 E HA -0.160 4.192 4.350 0.002 0.000 0.269 31 E C 0.976 177.577 176.600 0.002 0.000 1.287 31 E CA 0.737 57.142 56.400 0.009 0.000 1.120 31 E CB 0.437 30.144 29.700 0.012 0.000 1.010 31 E HN 0.796 nan 8.360 nan 0.000 0.489 32 S N -0.169 115.532 115.700 0.001 0.000 2.517 32 S HA 0.081 4.553 4.470 0.002 0.000 0.228 32 S C 1.693 176.291 174.600 -0.003 0.000 1.060 32 S CA 0.214 58.413 58.200 -0.003 0.000 0.937 32 S CB -0.001 63.197 63.200 -0.002 0.000 0.840 32 S HN 0.527 nan 8.310 nan 0.000 0.546 33 A N 1.818 124.637 122.820 -0.001 0.000 2.207 33 A HA 0.548 4.870 4.320 0.002 0.000 0.205 33 A C 1.261 178.843 177.584 -0.003 0.000 1.310 33 A CA 0.715 52.751 52.037 -0.002 0.000 0.926 33 A CB -1.485 17.514 19.000 -0.001 0.000 0.778 33 A HN 1.356 nan 8.150 nan 0.000 0.497 34 G N -1.010 107.787 108.800 -0.004 0.000 2.233 34 G HA2 0.142 4.103 3.960 0.002 0.000 0.162 34 G HA3 0.142 4.103 3.960 0.002 0.000 0.162 34 G C -3.100 171.798 174.900 -0.005 0.000 1.327 34 G CA -0.129 44.968 45.100 -0.006 0.000 1.187 34 G HN 0.311 nan 8.290 nan 0.000 0.479 35 P HA 0.605 nan 4.420 nan 0.000 0.284 35 P C 0.401 177.702 177.300 0.001 0.000 1.292 35 P CA 1.072 64.170 63.100 -0.004 0.000 0.800 35 P CB 1.229 32.925 31.700 -0.007 0.000 1.188 36 G N -0.550 108.252 108.800 0.004 0.000 2.675 36 G HA2 0.027 3.989 3.960 0.002 0.000 0.686 36 G HA3 0.027 3.989 3.960 0.002 0.000 0.686 36 G C -1.177 173.742 174.900 0.032 0.000 1.215 36 G CA -0.854 44.253 45.100 0.012 0.000 0.777 36 G HN 0.671 nan 8.290 nan 0.000 0.638 37 R N -0.728 119.812 120.500 0.066 0.000 2.807 37 R HA 0.854 5.195 4.340 0.002 0.000 0.276 37 R C 0.322 176.733 176.300 0.185 0.000 0.979 37 R CA -0.316 55.844 56.100 0.101 0.000 0.928 37 R CB 1.575 31.944 30.300 0.114 0.000 1.191 37 R HN 1.693 nan 8.270 nan 0.000 0.471 38 V N -1.262 118.708 119.914 0.093 0.000 3.074 38 V HA 0.744 4.865 4.120 0.002 0.000 0.314 38 V C -2.614 173.395 176.094 -0.142 0.000 1.117 38 V CA -2.900 59.426 62.300 0.043 0.000 1.014 38 V CB 2.443 34.283 31.823 0.028 0.000 1.057 38 V HN 0.469 nan 8.190 nan 0.000 0.438 39 P HA 0.241 nan 4.420 nan 0.000 0.269 39 P C -0.102 177.093 177.300 -0.175 0.000 1.209 39 P CA 0.067 62.992 63.100 -0.291 0.000 0.776 39 P CB 0.604 32.140 31.700 -0.273 0.000 0.876 40 V N 0.888 120.693 119.914 -0.183 0.000 2.811 40 V HA 0.275 4.396 4.120 0.002 0.000 0.302 40 V C -2.307 173.687 176.094 -0.167 0.000 1.063 40 V CA -2.002 60.214 62.300 -0.140 0.000 1.088 40 V CB -0.740 31.002 31.823 -0.136 0.000 0.982 40 V HN 0.398 nan 8.190 nan 0.000 0.485 41 P HA 0.230 nan 4.420 nan 0.000 0.260 41 P C -0.520 176.668 177.300 -0.186 0.000 1.185 41 P CA 0.581 63.608 63.100 -0.121 0.000 0.763 41 P CB 0.687 32.336 31.700 -0.085 0.000 0.776 42 V N 3.244 123.039 119.914 -0.199 0.000 3.078 42 V HA 0.620 4.741 4.120 0.002 0.000 0.311 42 V C -0.319 175.720 176.094 -0.092 0.000 1.138 42 V CA -0.529 61.622 62.300 -0.248 0.000 1.007 42 V CB 2.612 34.103 31.823 -0.553 0.000 1.045 42 V HN 0.624 nan 8.190 nan 0.000 0.432 43 T N 2.501 117.059 114.554 0.008 0.000 2.922 43 T HA 0.513 4.864 4.350 0.002 0.000 0.285 43 T C 0.564 175.441 174.700 0.295 0.000 1.005 43 T CA -0.524 61.642 62.100 0.110 0.000 1.061 43 T CB 1.203 70.114 68.868 0.071 0.000 1.007 43 T HN 0.536 nan 8.240 nan 0.000 0.502 44 L N 0.801 122.128 121.223 0.173 0.000 2.607 44 L HA 0.248 4.589 4.340 0.002 0.000 0.228 44 L C 0.923 177.821 176.870 0.046 0.000 1.123 44 L CA -0.279 54.649 54.840 0.146 0.000 0.890 44 L CB -0.297 41.791 42.059 0.048 0.000 1.103 44 L HN 0.728 nan 8.230 nan 0.000 0.468 45 Q N -0.184 119.516 119.800 -0.166 0.000 2.421 45 Q HA 0.530 4.871 4.340 0.002 0.000 0.280 45 Q C -3.048 172.343 176.000 -1.016 0.000 1.085 45 Q CA -2.284 53.137 55.803 -0.636 0.000 0.807 45 Q CB 2.278 30.812 28.738 -0.340 0.000 1.405 45 Q HN -0.243 nan 8.270 nan 0.000 0.419 46 P HA 0.084 nan 4.420 nan 0.000 0.275 46 P C -0.338 176.628 177.300 -0.557 0.000 1.266 46 P CA -0.198 62.314 63.100 -0.980 0.000 0.793 46 P CB 0.840 31.965 31.700 -0.959 0.000 1.074 47 S N -0.239 115.290 115.700 -0.285 0.000 2.654 47 S HA 0.559 5.031 4.470 0.002 0.000 0.283 47 S C 0.015 174.563 174.600 -0.087 0.000 1.180 47 S CA -0.585 57.550 58.200 -0.109 0.000 1.021 47 S CB -0.119 63.096 63.200 0.025 0.000 1.018 47 S HN 0.213 nan 8.310 nan 0.000 0.532 48 M N 3.386 123.014 119.600 0.046 0.000 2.367 48 M HA 0.575 5.057 4.480 0.002 0.000 0.339 48 M C -0.409 176.059 176.300 0.280 0.000 1.177 48 M CA -0.425 54.935 55.300 0.099 0.000 1.068 48 M CB 0.816 33.472 32.600 0.092 0.000 1.602 48 M HN 0.687 nan 8.290 nan 0.000 0.457 49 I N 0.927 121.630 120.570 0.221 0.000 2.775 49 I HA 0.306 4.477 4.170 0.002 0.000 0.295 49 I C -0.328 175.926 176.117 0.229 0.000 1.287 49 I CA -0.284 61.179 61.300 0.270 0.000 1.029 49 I CB 2.157 40.198 38.000 0.068 0.000 1.282 49 I HN 0.856 nan 8.210 nan 0.000 0.426 50 S N 5.451 121.316 115.700 0.274 0.000 2.565 50 S HA 0.252 4.724 4.470 0.002 0.000 0.276 50 S C 1.077 175.765 174.600 0.147 0.000 1.326 50 S CA -0.390 57.937 58.200 0.211 0.000 1.045 50 S CB 1.717 65.034 63.200 0.195 0.000 0.918 50 S HN 0.825 nan 8.310 nan 0.000 0.505 51 R N 3.307 123.878 120.500 0.118 0.000 2.133 51 R HA -0.123 4.219 4.340 0.002 0.000 0.245 51 R C 2.305 178.659 176.300 0.090 0.000 1.137 51 R CA 2.516 58.682 56.100 0.110 0.000 0.947 51 R CB -1.594 28.752 30.300 0.077 0.000 0.865 51 R HN 0.914 nan 8.270 nan 0.000 0.437 52 G N -0.122 108.721 108.800 0.071 0.000 2.529 52 G HA2 -0.328 3.633 3.960 0.002 0.000 0.219 52 G HA3 -0.328 3.633 3.960 0.002 0.000 0.219 52 G C 1.374 176.294 174.900 0.033 0.000 1.177 52 G CA 1.154 46.281 45.100 0.044 0.000 0.773 52 G HN 0.544 nan 8.290 nan 0.000 0.573 53 E N -0.697 119.550 120.200 0.078 0.000 2.072 53 E HA -0.029 4.323 4.350 0.002 0.000 0.190 53 E C 2.118 178.660 176.600 -0.096 0.000 0.982 53 E CA 0.551 56.985 56.400 0.057 0.000 0.803 53 E CB -0.215 29.621 29.700 0.226 0.000 0.755 53 E HN 0.387 nan 8.360 nan 0.000 0.453 54 F N 1.463 121.273 119.950 -0.233 0.000 2.095 54 F HA -0.123 4.406 4.527 0.002 0.000 0.298 54 F C 2.118 177.739 175.800 -0.298 0.000 1.104 54 F CA 1.848 59.647 58.000 -0.335 0.000 1.232 54 F CB -0.953 37.881 39.000 -0.277 0.000 0.987 54 F HN -0.023 nan 8.300 nan 0.000 0.475 55 G N -0.606 108.013 108.800 -0.302 0.000 2.529 55 G HA2 -0.409 3.552 3.960 0.002 0.000 0.219 55 G HA3 -0.409 3.552 3.960 0.002 0.000 0.219 55 G C 1.645 176.323 174.900 -0.370 0.000 1.177 55 G CA 2.212 47.081 45.100 -0.384 0.000 0.773 55 G HN 0.516 nan 8.290 nan 0.000 0.573 56 T N -0.504 113.910 114.554 -0.233 0.000 2.904 56 T HA 0.102 4.453 4.350 0.002 0.000 0.267 56 T C 2.446 176.998 174.700 -0.247 0.000 1.059 56 T CA 0.965 62.965 62.100 -0.166 0.000 1.137 56 T CB -0.263 68.589 68.868 -0.027 0.000 0.879 56 T HN 0.189 nan 8.240 nan 0.000 0.467 57 L N 0.395 121.389 121.223 -0.381 0.000 2.083 57 L HA -0.070 4.271 4.340 0.002 0.000 0.209 57 L C 3.078 179.763 176.870 -0.308 0.000 1.083 57 L CA 0.992 55.543 54.840 -0.482 0.000 0.752 57 L CB -0.726 40.924 42.059 -0.680 0.000 0.899 57 L HN 0.438 nan 8.230 nan 0.000 0.433 58 C N -1.027 117.970 119.300 -0.506 0.000 2.462 58 C HA -0.152 4.309 4.460 0.002 0.000 0.278 58 C C 2.984 177.822 174.990 -0.253 0.000 1.253 58 C CA 0.430 59.115 59.018 -0.555 0.000 1.713 58 C CB -0.925 26.049 27.740 -1.276 0.000 2.049 58 C HN 0.643 nan 8.230 nan 0.000 0.477 59 C N 0.528 119.667 119.300 -0.267 0.000 2.419 59 C HA -0.117 4.345 4.460 0.002 0.000 0.283 59 C C 2.692 177.666 174.990 -0.026 0.000 1.373 59 C CA 0.807 59.747 59.018 -0.129 0.000 1.781 59 C CB -1.240 26.419 27.740 -0.135 0.000 1.886 59 C HN 0.560 nan 8.230 nan 0.000 0.520 60 M N 0.410 120.010 119.600 -0.001 0.000 2.394 60 M HA -0.050 4.431 4.480 0.002 0.000 0.264 60 M C 2.183 178.639 176.300 0.261 0.000 1.073 60 M CA 1.171 56.523 55.300 0.086 0.000 1.111 60 M CB -1.318 31.346 32.600 0.107 0.000 1.401 60 M HN 0.350 nan 8.290 nan 0.000 0.448 61 Q N 0.934 120.921 119.800 0.311 0.000 2.084 61 Q HA -0.075 4.267 4.340 0.002 0.000 0.202 61 Q C -0.958 175.269 176.000 0.378 0.000 0.978 61 Q CA 1.949 58.014 55.803 0.436 0.000 0.844 61 Q CB -1.412 27.573 28.738 0.411 0.000 0.898 61 Q HN 0.230 nan 8.270 nan 0.000 0.426 62 P HA -0.112 nan 4.420 nan 0.000 0.218 62 P C 0.869 178.313 177.300 0.239 0.000 1.149 62 P CA 1.120 64.359 63.100 0.231 0.000 0.817 62 P CB -0.113 31.687 31.700 0.165 0.000 0.785 63 L N -3.201 118.140 121.223 0.195 0.000 2.093 63 L HA -0.105 4.237 4.340 0.002 0.000 0.208 63 L C 2.414 179.454 176.870 0.283 0.000 1.085 63 L CA 1.414 56.368 54.840 0.190 0.000 0.755 63 L CB -0.986 41.057 42.059 -0.026 0.000 0.904 63 L HN 0.030 nan 8.230 nan 0.000 0.435 64 W N 1.034 122.489 121.300 0.258 0.000 2.353 64 W HA -0.174 4.487 4.660 0.002 0.000 0.319 64 W C 2.663 179.282 176.519 0.167 0.000 1.207 64 W CA 0.889 58.354 57.345 0.200 0.000 1.291 64 W CB -0.386 29.172 29.460 0.163 0.000 1.159 64 W HN 0.167 nan 8.180 nan 0.000 0.478 65 N N 0.368 119.362 118.700 0.490 0.000 2.094 65 N HA -0.251 4.490 4.740 0.002 0.000 0.191 65 N C 1.463 177.138 175.510 0.275 0.000 1.023 65 N CA 1.975 55.286 53.050 0.436 0.000 0.857 65 N CB -0.968 37.714 38.487 0.324 0.000 1.013 65 N HN 0.391 nan 8.380 nan 0.000 0.426 66 E N 0.544 120.887 120.200 0.238 0.000 2.072 66 E HA -0.070 4.282 4.350 0.002 0.000 0.191 66 E C 1.854 178.458 176.600 0.006 0.000 0.985 66 E CA 1.087 57.590 56.400 0.171 0.000 0.801 66 E CB -0.062 29.800 29.700 0.270 0.000 0.750 66 E HN 0.341 nan 8.360 nan 0.000 0.452 67 A N 0.444 123.208 122.820 -0.093 0.000 1.902 67 A HA -0.134 4.187 4.320 0.002 0.000 0.217 67 A C 2.399 179.864 177.584 -0.199 0.000 1.181 67 A CA 1.504 53.266 52.037 -0.460 0.000 0.623 67 A CB -0.679 18.051 19.000 -0.451 0.000 0.818 67 A HN 0.232 nan 8.150 nan 0.000 0.443 68 V N 0.530 120.409 119.914 -0.058 0.000 2.490 68 V HA -0.226 3.896 4.120 0.002 0.000 0.250 68 V C 2.279 178.302 176.094 -0.118 0.000 1.061 68 V CA 2.366 64.573 62.300 -0.155 0.000 1.064 68 V CB -0.769 30.815 31.823 -0.400 0.000 0.670 68 V HN 0.683 nan 8.190 nan 0.000 0.461 69 D N 0.398 120.793 120.400 -0.007 0.000 2.091 69 D HA -0.135 4.506 4.640 0.002 0.000 0.199 69 D C 2.007 178.343 176.300 0.061 0.000 0.980 69 D CA 1.355 55.419 54.000 0.107 0.000 0.831 69 D CB -0.164 40.721 40.800 0.142 0.000 0.987 69 D HN 0.309 nan 8.370 nan 0.000 0.460 70 N N -0.327 118.353 118.700 -0.034 0.000 2.043 70 N HA -0.115 4.626 4.740 0.002 0.000 0.193 70 N C 1.864 177.303 175.510 -0.118 0.000 1.037 70 N CA 1.765 54.763 53.050 -0.088 0.000 0.851 70 N CB -0.902 37.498 38.487 -0.146 0.000 1.027 70 N HN 0.268 nan 8.380 nan 0.000 0.422 71 T N 1.395 115.876 114.554 -0.123 0.000 2.674 71 T HA -0.053 4.298 4.350 0.002 0.000 0.265 71 T C 2.058 176.749 174.700 -0.016 0.000 1.039 71 T CA 1.508 63.568 62.100 -0.066 0.000 1.150 71 T CB -0.523 68.325 68.868 -0.033 0.000 0.864 71 T HN 0.346 nan 8.240 nan 0.000 0.427 72 A N 2.052 124.877 122.820 0.008 0.000 1.892 72 A HA -0.182 4.139 4.320 0.002 0.000 0.218 72 A C 2.275 179.825 177.584 -0.057 0.000 1.188 72 A CA 1.561 53.641 52.037 0.072 0.000 0.631 72 A CB -0.571 18.613 19.000 0.307 0.000 0.822 72 A HN 0.430 nan 8.150 nan 0.000 0.447 73 R N -0.309 120.101 120.500 -0.150 0.000 2.339 73 R HA 0.013 4.354 4.340 0.002 0.000 0.199 73 R C 0.360 176.074 176.300 -0.977 0.000 1.018 73 R CA 0.283 56.047 56.100 -0.561 0.000 1.036 73 R CB -0.251 29.905 30.300 -0.240 0.000 0.899 73 R HN 0.373 nan 8.270 nan 0.000 0.473 74 N N 0.887 119.273 118.700 -0.523 0.000 3.209 74 N HA -0.008 4.733 4.740 0.002 0.000 0.309 74 N C 0.269 175.644 175.510 -0.225 0.000 1.384 74 N CA -0.111 52.726 53.050 -0.355 0.000 1.173 74 N CB 0.023 38.435 38.487 -0.124 0.000 1.460 74 N HN 0.010 nan 8.380 nan 0.000 0.534 75 F N -0.285 119.652 119.950 -0.022 0.000 2.184 75 F HA -0.186 4.342 4.527 0.002 0.000 0.301 75 F C 2.530 178.308 175.800 -0.037 0.000 1.076 75 F CA 0.895 58.852 58.000 -0.072 0.000 1.295 75 F CB -1.103 37.836 39.000 -0.101 0.000 1.026 75 F HN 0.216 nan 8.300 nan 0.000 0.494 76 T N -0.321 114.324 114.554 0.152 0.000 2.857 76 T HA -0.168 4.184 4.350 0.002 0.000 0.266 76 T C 1.826 176.578 174.700 0.088 0.000 1.048 76 T CA 0.972 63.134 62.100 0.103 0.000 1.139 76 T CB -0.512 68.414 68.868 0.096 0.000 0.874 76 T HN 0.329 nan 8.240 nan 0.000 0.455 77 F N 0.816 120.738 119.950 -0.047 0.000 2.134 77 F HA 0.019 4.548 4.527 0.003 0.000 0.299 77 F C 1.921 177.680 175.800 -0.068 0.000 1.097 77 F CA 1.052 59.016 58.000 -0.060 0.000 1.264 77 F CB -0.119 38.834 39.000 -0.080 0.000 1.001 77 F HN 0.092 nan 8.300 nan 0.000 0.479 78 L N 0.410 121.531 121.223 -0.170 0.000 1.961 78 L HA -0.256 4.086 4.340 0.002 0.000 0.210 78 L C 2.783 179.486 176.870 -0.278 0.000 1.072 78 L CA 1.887 56.557 54.840 -0.284 0.000 0.749 78 L CB -0.731 41.249 42.059 -0.131 0.000 0.889 78 L HN 0.126 nan 8.230 nan 0.000 0.432 79 R N 0.010 120.415 120.500 -0.159 0.000 2.133 79 R HA -0.237 4.105 4.340 0.002 0.000 0.247 79 R C 1.689 177.885 176.300 -0.172 0.000 1.151 79 R CA 2.252 58.262 56.100 -0.149 0.000 0.971 79 R CB -0.245 30.006 30.300 -0.080 0.000 0.866 79 R HN 0.442 nan 8.270 nan 0.000 0.447 80 D N -0.107 120.186 120.400 -0.179 0.000 2.162 80 D HA -0.035 4.606 4.640 0.002 0.000 0.203 80 D C 1.778 177.934 176.300 -0.240 0.000 0.967 80 D CA 1.270 55.169 54.000 -0.169 0.000 0.840 80 D CB -0.244 40.492 40.800 -0.107 0.000 0.972 80 D HN 0.389 nan 8.370 nan 0.000 0.482 81 A N 0.815 123.393 122.820 -0.404 0.000 1.858 81 A HA -0.101 4.220 4.320 0.002 0.000 0.216 81 A C 1.967 179.378 177.584 -0.289 0.000 1.190 81 A CA 1.003 52.784 52.037 -0.428 0.000 0.617 81 A CB -0.700 17.885 19.000 -0.691 0.000 0.827 81 A HN 0.226 nan 8.150 nan 0.000 0.443 82 L N -0.358 120.682 121.223 -0.305 0.000 2.728 82 L HA 0.135 4.476 4.340 0.002 0.000 0.235 82 L C 1.914 178.652 176.870 -0.220 0.000 1.197 82 L CA -0.064 54.610 54.840 -0.277 0.000 0.992 82 L CB 0.110 41.935 42.059 -0.390 0.000 1.263 82 L HN 0.371 nan 8.230 nan 0.000 0.484 83 Q N 0.621 120.314 119.800 -0.178 0.000 2.046 83 Q HA -0.154 4.188 4.340 0.002 0.000 0.200 83 Q C 1.945 177.881 176.000 -0.107 0.000 0.975 83 Q CA 1.594 57.314 55.803 -0.138 0.000 0.836 83 Q CB 0.250 28.921 28.738 -0.112 0.000 0.896 83 Q HN 0.321 nan 8.270 nan 0.000 0.428 84 E N -1.024 119.123 120.200 -0.089 0.000 2.299 84 E HA -0.010 4.341 4.350 0.002 0.000 0.193 84 E C 1.702 178.272 176.600 -0.049 0.000 0.998 84 E CA 1.084 57.449 56.400 -0.058 0.000 0.851 84 E CB 0.143 29.821 29.700 -0.037 0.000 0.795 84 E HN 0.399 nan 8.360 nan 0.000 0.492 85 T N 0.906 115.420 114.554 -0.066 0.000 2.951 85 T HA 0.014 4.366 4.350 0.002 0.000 0.268 85 T C 1.968 176.639 174.700 -0.048 0.000 1.073 85 T CA 0.961 63.037 62.100 -0.040 0.000 1.134 85 T CB 0.039 68.883 68.868 -0.041 0.000 0.884 85 T HN 0.191 nan 8.240 nan 0.000 0.479 86 A N 1.939 124.702 122.820 -0.096 0.000 1.840 86 A HA 0.289 4.611 4.320 0.002 0.000 0.214 86 A C 2.741 180.281 177.584 -0.073 0.000 1.198 86 A CA 1.584 53.557 52.037 -0.107 0.000 0.608 86 A CB -1.397 17.512 19.000 -0.153 0.000 0.839 86 A HN 0.470 nan 8.150 nan 0.000 0.443 87 A N -0.099 122.680 122.820 -0.068 0.000 1.915 87 A HA -0.283 4.039 4.320 0.002 0.000 0.220 87 A C 2.520 180.085 177.584 -0.032 0.000 1.198 87 A CA 3.016 55.023 52.037 -0.051 0.000 0.647 87 A CB -1.348 17.625 19.000 -0.044 0.000 0.825 87 A HN 0.876 nan 8.150 nan 0.000 0.456 88 S N -0.283 115.405 115.700 -0.019 0.000 2.378 88 S HA -0.213 4.258 4.470 0.002 0.000 0.221 88 S C 0.934 175.540 174.600 0.009 0.000 1.037 88 S CA 1.694 59.895 58.200 0.000 0.000 1.069 88 S CB -0.457 62.751 63.200 0.013 0.000 1.006 88 S HN 0.563 nan 8.310 nan 0.000 0.423 89 D N 1.019 121.432 120.400 0.021 0.000 2.518 89 D HA 0.309 4.950 4.640 0.002 0.000 0.230 89 D C 0.924 177.234 176.300 0.017 0.000 1.138 89 D CA -0.216 53.815 54.000 0.051 0.000 0.964 89 D CB 0.785 41.656 40.800 0.119 0.000 1.011 89 D HN 0.164 nan 8.370 nan 0.000 0.517 90 V N 3.349 123.256 119.914 -0.012 0.000 2.427 90 V HA -0.176 3.945 4.120 0.002 0.000 0.248 90 V C 1.718 177.763 176.094 -0.082 0.000 1.051 90 V CA 1.194 63.456 62.300 -0.064 0.000 1.048 90 V CB -0.316 31.468 31.823 -0.065 0.000 0.666 90 V HN 0.455 nan 8.190 nan 0.000 0.456 91 N N -1.541 117.161 118.700 0.003 0.000 2.467 91 N HA 0.058 4.800 4.740 0.002 0.000 0.184 91 N C 0.927 176.557 175.510 0.201 0.000 1.106 91 N CA 0.576 53.649 53.050 0.037 0.000 0.892 91 N CB 0.384 38.931 38.487 0.099 0.000 0.969 91 N HN 0.549 nan 8.380 nan 0.000 0.454 92 F N -0.209 119.741 119.950 -0.000 0.000 1.881 92 F HA 0.138 4.666 4.527 0.002 0.000 0.233 92 F C 1.762 177.574 175.800 0.021 0.000 1.186 92 F CA 0.511 58.576 58.000 0.108 0.000 1.298 92 F CB -0.434 38.663 39.000 0.162 0.000 1.756 92 F HN -0.211 nan 8.300 nan 0.000 0.431 93 T N 0.675 115.226 114.554 -0.005 0.000 2.822 93 T HA -0.064 4.287 4.350 0.002 0.000 0.270 93 T C 1.901 176.436 174.700 -0.274 0.000 1.064 93 T CA 1.410 63.414 62.100 -0.160 0.000 1.131 93 T CB -1.039 67.858 68.868 0.049 0.000 0.858 93 T HN 0.471 nan 8.240 nan 0.000 0.483 94 G N 1.794 110.463 108.800 -0.219 0.000 2.456 94 G HA2 -0.109 3.852 3.960 0.002 0.000 0.213 94 G HA3 -0.109 3.852 3.960 0.002 0.000 0.213 94 G C 1.614 176.285 174.900 -0.382 0.000 1.215 94 G CA 0.168 45.110 45.100 -0.263 0.000 0.805 94 G HN 0.276 nan 8.290 nan 0.000 0.537 95 K N 0.091 120.169 120.400 -0.538 0.000 2.059 95 K HA -0.095 4.226 4.320 0.002 0.000 0.212 95 K C 2.450 178.655 176.600 -0.658 0.000 1.050 95 K CA 0.788 56.550 56.287 -0.875 0.000 0.927 95 K CB -0.804 30.528 32.500 -1.947 0.000 0.714 95 K HN 0.201 nan 8.250 nan 0.000 0.447 96 L N 0.618 121.518 121.223 -0.538 0.000 2.079 96 L HA -0.175 4.167 4.340 0.002 0.000 0.210 96 L C 2.248 178.902 176.870 -0.360 0.000 1.081 96 L CA 1.243 55.834 54.840 -0.414 0.000 0.752 96 L CB -0.685 41.022 42.059 -0.586 0.000 0.896 96 L HN 0.150 nan 8.230 nan 0.000 0.433 97 L N -1.495 119.509 121.223 -0.365 0.000 2.416 97 L HA 0.068 4.409 4.340 0.002 0.000 0.216 97 L C 2.041 178.772 176.870 -0.231 0.000 1.098 97 L CA 1.123 55.782 54.840 -0.301 0.000 0.840 97 L CB -0.755 41.114 42.059 -0.318 0.000 0.981 97 L HN 0.261 nan 8.230 nan 0.000 0.462 98 N N -0.330 118.223 118.700 -0.245 0.000 2.166 98 N HA -0.172 4.569 4.740 0.002 0.000 0.186 98 N C 1.769 177.181 175.510 -0.164 0.000 1.019 98 N CA 1.715 54.645 53.050 -0.201 0.000 0.856 98 N CB -0.194 38.156 38.487 -0.228 0.000 0.993 98 N HN 0.426 nan 8.380 nan 0.000 0.426 99 M N 0.499 120.000 119.600 -0.166 0.000 2.108 99 M HA -0.149 4.332 4.480 0.002 0.000 0.261 99 M C 2.206 178.466 176.300 -0.067 0.000 1.066 99 M CA 1.101 56.342 55.300 -0.098 0.000 1.107 99 M CB -0.388 32.178 32.600 -0.055 0.000 1.356 99 M HN 0.079 nan 8.290 nan 0.000 0.406 100 L N 0.553 121.735 121.223 -0.069 0.000 2.079 100 L HA -0.246 4.096 4.340 0.002 0.000 0.210 100 L C 2.248 179.089 176.870 -0.048 0.000 1.081 100 L CA 1.903 56.736 54.840 -0.011 0.000 0.752 100 L CB -0.511 41.493 42.059 -0.092 0.000 0.896 100 L HN 0.296 nan 8.230 nan 0.000 0.433 101 Q N -0.567 119.177 119.800 -0.094 0.000 1.967 101 Q HA -0.239 4.102 4.340 0.002 0.000 0.202 101 Q C 2.128 178.056 176.000 -0.119 0.000 0.985 101 Q CA 2.048 57.791 55.803 -0.099 0.000 0.839 101 Q CB -0.140 28.540 28.738 -0.097 0.000 0.906 101 Q HN 0.433 nan 8.270 nan 0.000 0.423 102 E N -0.749 119.380 120.200 -0.118 0.000 2.331 102 E HA -0.146 4.206 4.350 0.002 0.000 0.199 102 E C 1.419 177.920 176.600 -0.165 0.000 1.008 102 E CA 0.842 57.172 56.400 -0.117 0.000 0.843 102 E CB 0.218 29.862 29.700 -0.094 0.000 0.761 102 E HN 0.139 nan 8.360 nan 0.000 0.507 103 V N -1.541 118.209 119.914 -0.273 0.000 2.854 103 V HA -0.035 4.086 4.120 0.002 0.000 0.236 103 V C 1.089 176.704 176.094 -0.798 0.000 1.157 103 V CA 0.793 62.783 62.300 -0.516 0.000 1.187 103 V CB -0.234 31.156 31.823 -0.722 0.000 0.949 103 V HN 0.174 nan 8.190 nan 0.000 0.488 104 Y N -0.272 119.636 120.300 -0.653 0.000 2.343 104 Y HA 0.284 4.836 4.550 0.002 0.000 0.294 104 Y C 1.799 177.325 175.900 -0.624 0.000 1.122 104 Y CA 0.738 58.133 58.100 -1.176 0.000 1.173 104 Y CB 0.122 37.522 38.460 -1.766 0.000 1.077 104 Y HN 0.068 nan 8.280 nan 0.000 0.542 105 L N -1.096 120.003 121.223 -0.207 0.000 2.741 105 L HA 0.189 4.531 4.340 0.002 0.000 0.237 105 L C 1.761 178.604 176.870 -0.045 0.000 1.178 105 L CA 0.129 54.935 54.840 -0.057 0.000 0.973 105 L CB 0.121 42.173 42.059 -0.011 0.000 1.255 105 L HN 0.016 nan 8.230 nan 0.000 0.498 106 S N -0.125 115.528 115.700 -0.078 0.000 2.562 106 S HA 0.240 4.712 4.470 0.002 0.000 0.221 106 S C 1.147 175.736 174.600 -0.019 0.000 0.975 106 S CA 0.630 58.795 58.200 -0.057 0.000 0.918 106 S CB -0.190 62.958 63.200 -0.087 0.000 0.772 106 S HN 0.643 nan 8.310 nan 0.000 0.531 107 G N -0.145 108.662 108.800 0.012 0.000 2.741 107 G HA2 0.285 4.246 3.960 0.002 0.000 0.222 107 G HA3 0.285 4.246 3.960 0.002 0.000 0.222 107 G C 0.444 175.372 174.900 0.046 0.000 1.364 107 G CA -0.640 44.481 45.100 0.034 0.000 0.866 107 G HN 1.628 nan 8.290 nan 0.000 0.555 108 G N -1.280 107.545 108.800 0.041 0.000 2.877 108 G HA2 0.308 4.269 3.960 0.002 0.000 0.279 108 G HA3 0.308 4.269 3.960 0.002 0.000 0.279 108 G C -1.916 173.022 174.900 0.063 0.000 1.431 108 G CA 0.705 45.823 45.100 0.030 0.000 0.883 108 G HN 1.716 nan 8.290 nan 0.000 0.547 109 P HA 0.715 nan 4.420 nan 0.000 0.300 109 P C -0.757 176.534 177.300 -0.014 0.000 1.326 109 P CA -0.577 62.475 63.100 -0.080 0.000 0.844 109 P CB 0.781 32.436 31.700 -0.075 0.000 0.992 110 F N -0.747 119.125 119.950 -0.131 0.000 2.629 110 F HA 0.694 5.223 4.527 0.003 0.000 0.316 110 F C -0.163 175.609 175.800 -0.047 0.000 1.081 110 F CA -1.792 56.105 58.000 -0.170 0.000 0.954 110 F CB 1.010 39.753 39.000 -0.427 0.000 1.337 110 F HN 0.109 nan 8.300 nan 0.000 0.474 111 Q N 1.556 121.462 119.800 0.177 0.000 2.297 111 Q HA 0.172 4.514 4.340 0.002 0.000 0.267 111 Q C 0.373 176.536 176.000 0.271 0.000 1.006 111 Q CA 0.341 56.234 55.803 0.151 0.000 0.896 111 Q CB 1.582 30.427 28.738 0.178 0.000 1.186 111 Q HN 0.782 nan 8.270 nan 0.000 0.392 112 Q N 3.194 123.081 119.800 0.145 0.000 2.396 112 Q HA 0.300 4.642 4.340 0.002 0.000 0.209 112 Q C -0.449 175.650 176.000 0.165 0.000 0.906 112 Q CA 0.305 56.233 55.803 0.208 0.000 0.927 112 Q CB 0.408 29.189 28.738 0.071 0.000 1.069 112 Q HN 0.749 nan 8.270 nan 0.000 0.523 113 L N 0.993 122.283 121.223 0.112 0.000 2.395 113 L HA 0.402 4.743 4.340 0.002 0.000 0.269 113 L C -0.286 176.621 176.870 0.060 0.000 1.133 113 L CA -0.070 54.813 54.840 0.073 0.000 0.812 113 L CB 0.944 43.040 42.059 0.061 0.000 1.125 113 L HN 0.179 nan 8.230 nan 0.000 0.452 114 M N 4.560 124.165 119.600 0.008 0.000 2.182 114 M HA 0.256 4.737 4.480 0.002 0.000 0.266 114 M C -1.405 174.908 176.300 0.022 0.000 0.989 114 M CA -0.629 54.628 55.300 -0.072 0.000 1.003 114 M CB 2.331 34.709 32.600 -0.371 0.000 1.812 114 M HN 0.264 nan 8.290 nan 0.000 0.472 115 L N 3.009 124.269 121.223 0.062 0.000 2.331 115 L HA 0.810 5.152 4.340 0.002 0.000 0.278 115 L C 0.073 177.070 176.870 0.212 0.000 1.106 115 L CA 0.483 55.379 54.840 0.093 0.000 0.824 115 L CB 1.231 43.336 42.059 0.078 0.000 1.142 115 L HN 0.736 nan 8.230 nan 0.000 0.443 116 G N 5.929 114.767 108.800 0.064 0.000 2.609 116 G HA2 0.613 4.574 3.960 0.002 0.000 0.308 116 G HA3 0.613 4.574 3.960 0.002 0.000 0.308 116 G C -1.113 173.455 174.900 -0.553 0.000 1.369 116 G CA -0.394 44.522 45.100 -0.306 0.000 0.958 116 G HN 0.564 nan 8.290 nan 0.000 0.499 117 I N 3.071 123.532 120.570 -0.181 0.000 2.460 117 I HA 0.329 4.500 4.170 0.002 0.000 0.277 117 I C -0.879 175.376 176.117 0.231 0.000 1.057 117 I CA -0.495 60.785 61.300 -0.034 0.000 1.179 117 I CB 0.595 38.633 38.000 0.063 0.000 1.329 117 I HN 0.158 nan 8.210 nan 0.000 0.478 118 F N 3.990 124.017 119.950 0.129 0.000 2.440 118 F HA 0.660 5.188 4.527 0.003 0.000 0.328 118 F C 0.423 176.300 175.800 0.127 0.000 1.070 118 F CA -1.501 56.548 58.000 0.083 0.000 1.011 118 F CB 1.307 40.321 39.000 0.023 0.000 1.226 118 F HN 0.303 nan 8.300 nan 0.000 0.491 119 R N 0.391 121.022 120.500 0.218 0.000 2.502 119 R HA 0.497 4.839 4.340 0.002 0.000 0.298 119 R C -1.655 174.543 176.300 -0.169 0.000 1.018 119 R CA -0.345 55.769 56.100 0.023 0.000 0.899 119 R CB 1.230 31.505 30.300 -0.041 0.000 1.181 119 R HN 0.750 nan 8.270 nan 0.000 0.444 120 T N 2.916 117.316 114.554 -0.258 0.000 2.744 120 T HA 0.276 4.627 4.350 0.002 0.000 0.291 120 T C -0.784 173.650 174.700 -0.444 0.000 0.957 120 T CA -0.719 61.046 62.100 -0.558 0.000 1.002 120 T CB 1.081 69.370 68.868 -0.966 0.000 0.919 120 T HN 0.387 nan 8.240 nan 0.000 0.468 121 D N 2.078 122.185 120.400 -0.488 0.000 2.193 121 D HA 0.439 5.081 4.640 0.002 0.000 0.244 121 D C -0.652 175.471 176.300 -0.295 0.000 1.064 121 D CA -0.152 53.691 54.000 -0.262 0.000 0.845 121 D CB 1.142 41.828 40.800 -0.191 0.000 1.148 121 D HN 0.488 nan 8.370 nan 0.000 0.464 122 Y N 0.428 120.745 120.300 0.027 0.000 2.570 122 Y HA 0.553 5.104 4.550 0.003 0.000 0.345 122 Y C 0.400 176.469 175.900 0.281 0.000 1.014 122 Y CA -0.976 57.243 58.100 0.199 0.000 1.063 122 Y CB 2.000 40.663 38.460 0.339 0.000 1.272 122 Y HN 0.010 nan 8.280 nan 0.000 0.477 123 M N 1.647 121.485 119.600 0.398 0.000 2.572 123 M HA 0.469 4.951 4.480 0.002 0.000 0.299 123 M C -0.978 175.337 176.300 0.024 0.000 1.205 123 M CA -0.835 54.532 55.300 0.113 0.000 0.876 123 M CB 3.091 35.378 32.600 -0.522 0.000 1.728 123 M HN 0.616 nan 8.290 nan 0.000 0.458 124 R N 1.147 121.421 120.500 -0.376 0.000 2.428 124 R HA 0.333 4.674 4.340 0.002 0.000 0.294 124 R C -0.329 175.895 176.300 -0.127 0.000 1.000 124 R CA -0.381 55.285 56.100 -0.723 0.000 0.960 124 R CB 1.278 30.751 30.300 -1.377 0.000 1.076 124 R HN 0.678 nan 8.270 nan 0.000 0.475 125 E N 0.664 120.762 120.200 -0.171 0.000 2.447 125 E HA -0.023 4.329 4.350 0.002 0.000 0.259 125 E C 0.258 176.768 176.600 -0.151 0.000 1.196 125 E CA 0.246 56.582 56.400 -0.107 0.000 0.995 125 E CB 0.453 30.054 29.700 -0.164 0.000 0.974 125 E HN 0.768 nan 8.360 nan 0.000 0.465 126 G N 0.575 109.333 108.800 -0.069 0.000 3.943 126 G HA2 0.348 4.310 3.960 0.002 0.000 0.275 126 G HA3 0.348 4.310 3.960 0.002 0.000 0.275 126 G C -0.711 174.147 174.900 -0.071 0.000 1.234 126 G CA -0.189 44.905 45.100 -0.010 0.000 1.522 126 G HN 0.155 nan 8.290 nan 0.000 0.636 127 V N 0.883 120.663 119.914 -0.222 0.000 2.675 127 V HA 0.186 4.307 4.120 0.002 0.000 0.266 127 V C -1.377 174.560 176.094 -0.261 0.000 0.974 127 V CA -1.060 61.153 62.300 -0.146 0.000 0.890 127 V CB 0.254 32.004 31.823 -0.122 0.000 1.055 127 V HN 0.397 nan 8.190 nan 0.000 0.477 128 Y N 2.824 123.100 120.300 -0.039 0.000 2.594 128 Y HA 0.636 5.188 4.550 0.002 0.000 0.342 128 Y C 0.458 176.343 175.900 -0.026 0.000 1.010 128 Y CA 0.155 58.182 58.100 -0.123 0.000 1.270 128 Y CB 1.175 39.486 38.460 -0.248 0.000 1.125 128 Y HN 0.761 nan 8.280 nan 0.000 0.513 129 D N 0.788 121.220 120.400 0.052 0.000 4.734 129 D HA 0.366 5.007 4.640 0.002 0.000 0.324 129 D C -1.206 175.108 176.300 0.023 0.000 1.750 129 D CA -0.414 53.620 54.000 0.057 0.000 0.980 129 D CB 0.953 41.785 40.800 0.053 0.000 1.512 129 D HN 0.142 nan 8.370 nan 0.000 0.685 134 T N 1.221 115.760 114.554 -0.026 0.000 3.057 134 T HA 0.049 4.400 4.350 0.002 0.000 0.254 134 T C 1.781 176.457 174.700 -0.040 0.000 1.094 134 T CA 1.592 63.674 62.100 -0.029 0.000 1.088 134 T CB -0.643 68.212 68.868 -0.021 0.000 0.934 134 T HN 0.779 nan 8.240 nan 0.000 0.497 135 T N 0.678 115.209 114.554 -0.038 0.000 2.896 135 T HA 0.058 4.409 4.350 0.002 0.000 0.270 135 T C 0.795 175.463 174.700 -0.054 0.000 1.104 135 T CA 0.790 62.862 62.100 -0.045 0.000 1.115 135 T CB -0.398 68.448 68.868 -0.037 0.000 0.843 135 T HN 0.418 nan 8.240 nan 0.000 0.523 136 A N 0.945 123.735 122.820 -0.050 0.000 2.288 136 A HA 0.672 4.993 4.320 0.002 0.000 0.320 136 A C 0.270 177.807 177.584 -0.077 0.000 1.217 136 A CA -0.652 51.353 52.037 -0.053 0.000 0.840 136 A CB 1.277 20.258 19.000 -0.031 0.000 1.179 136 A HN 0.234 nan 8.150 nan 0.000 0.504 137 S N 0.725 116.344 115.700 -0.135 0.000 2.584 137 S HA 0.243 4.715 4.470 0.002 0.000 0.273 137 S C 1.265 175.843 174.600 -0.037 0.000 1.311 137 S CA -0.678 57.435 58.200 -0.145 0.000 1.034 137 S CB 0.410 63.300 63.200 -0.516 0.000 0.939 137 S HN 0.645 nan 8.310 nan 0.000 0.513 138 R N 2.162 122.651 120.500 -0.019 0.000 2.115 138 R HA -0.008 4.333 4.340 0.002 0.000 0.226 138 R C -0.178 176.047 176.300 -0.126 0.000 1.100 138 R CA 0.622 56.642 56.100 -0.135 0.000 0.980 138 R CB -0.376 29.747 30.300 -0.295 0.000 0.875 138 R HN 0.625 nan 8.270 nan 0.000 0.445 139 W N 2.626 124.002 121.300 0.126 0.000 2.335 139 W HA 0.205 4.866 4.660 0.002 0.000 0.306 139 W C 0.363 177.180 176.519 0.496 0.000 1.216 139 W CA -0.303 57.214 57.345 0.285 0.000 1.237 139 W CB 0.702 30.290 29.460 0.214 0.000 1.243 139 W HN -0.356 nan 8.180 nan 0.000 0.493 140 K N 3.010 123.820 120.400 0.682 0.000 2.208 140 K HA 0.241 4.562 4.320 0.002 0.000 0.247 140 K C -0.252 176.696 176.600 0.580 0.000 0.953 140 K CA -1.096 55.567 56.287 0.627 0.000 0.837 140 K CB 1.611 34.410 32.500 0.498 0.000 1.131 140 K HN 0.521 nan 8.250 nan 0.000 0.431 141 N N 1.041 119.966 118.700 0.376 0.000 2.529 141 N HA 0.075 4.816 4.740 0.002 0.000 0.278 141 N C -0.063 175.415 175.510 -0.054 0.000 1.146 141 N CA -0.113 52.883 53.050 -0.088 0.000 0.980 141 N CB 0.914 39.312 38.487 -0.147 0.000 1.124 141 N HN 0.150 nan 8.380 nan 0.000 0.458 142 V N 1.095 120.907 119.914 -0.170 0.000 3.371 142 V HA 0.224 4.346 4.120 0.002 0.000 0.246 142 V C 0.180 176.188 176.094 -0.142 0.000 1.303 142 V CA 0.367 62.600 62.300 -0.112 0.000 1.156 142 V CB 0.294 32.025 31.823 -0.154 0.000 0.929 142 V HN 0.721 nan 8.190 nan 0.000 0.459 143 E N -0.396 119.659 120.200 -0.240 0.000 2.433 143 E HA 0.668 5.020 4.350 0.002 0.000 0.278 143 E C -1.682 174.694 176.600 -0.372 0.000 0.976 143 E CA -0.499 55.759 56.400 -0.236 0.000 0.793 143 E CB 2.133 31.729 29.700 -0.173 0.000 1.311 143 E HN 0.200 nan 8.360 nan 0.000 0.460 144 I N 2.846 123.220 120.570 -0.326 0.000 2.468 144 I HA 0.440 4.612 4.170 0.002 0.000 0.285 144 I C -0.863 175.097 176.117 -0.262 0.000 1.039 144 I CA -0.899 60.169 61.300 -0.388 0.000 1.074 144 I CB 1.647 39.408 38.000 -0.400 0.000 1.228 144 I HN 0.241 nan 8.210 nan 0.000 0.436 145 N N 4.539 123.108 118.700 -0.220 0.000 2.417 145 N HA 0.275 5.017 4.740 0.002 0.000 0.274 145 N C 0.592 176.045 175.510 -0.095 0.000 0.987 145 N CA -0.353 52.615 53.050 -0.136 0.000 0.912 145 N CB 2.384 40.813 38.487 -0.097 0.000 1.177 145 N HN 0.680 nan 8.380 nan 0.000 0.490 146 T N -1.312 113.173 114.554 -0.116 0.000 3.014 146 T HA 0.236 4.587 4.350 0.002 0.000 0.250 146 T C 0.810 175.621 174.700 0.185 0.000 1.060 146 T CA 0.084 62.160 62.100 -0.040 0.000 1.040 146 T CB 0.473 69.146 68.868 -0.327 0.000 0.971 146 T HN 0.452 nan 8.240 nan 0.000 0.497 147 I N 1.282 121.875 120.570 0.037 0.000 2.441 147 I HA 0.518 4.690 4.170 0.002 0.000 0.295 147 I C 0.369 176.452 176.117 -0.056 0.000 0.994 147 I CA -0.455 60.836 61.300 -0.016 0.000 1.144 147 I CB 1.719 39.572 38.000 -0.246 0.000 1.314 147 I HN 0.189 nan 8.210 nan 0.000 0.445 148 S N 4.607 120.291 115.700 -0.027 0.000 3.486 148 S HA -0.198 4.274 4.470 0.002 0.000 0.371 148 S C 0.264 174.757 174.600 -0.179 0.000 1.001 148 S CA 0.252 58.368 58.200 -0.139 0.000 1.164 148 S CB -1.615 61.474 63.200 -0.185 0.000 0.911 148 S HN 0.745 nan 8.310 nan 0.000 0.472 149 C N 2.035 121.317 119.300 -0.030 0.000 2.597 149 C HA 0.384 4.845 4.460 0.002 0.000 0.412 149 C C 1.248 176.209 174.990 -0.048 0.000 1.348 149 C CA -0.243 58.790 59.018 0.025 0.000 1.769 149 C CB 0.165 28.053 27.740 0.248 0.000 2.641 149 C HN 0.724 nan 8.230 nan 0.000 0.612 150 S N 0.604 116.234 115.700 -0.117 0.000 2.578 150 S HA 0.739 5.211 4.470 0.002 0.000 0.301 150 S C -0.172 174.322 174.600 -0.178 0.000 1.091 150 S CA -0.347 57.596 58.200 -0.429 0.000 1.032 150 S CB 0.473 63.084 63.200 -0.981 0.000 1.064 150 S HN 0.735 nan 8.310 nan 0.000 0.508 151 F N -0.874 119.119 119.950 0.072 0.000 2.482 151 F HA -0.216 4.312 4.527 0.002 0.000 0.321 151 F C 1.459 177.273 175.800 0.023 0.000 0.626 151 F CA 0.315 58.367 58.000 0.087 0.000 1.642 151 F CB -2.150 36.926 39.000 0.128 0.000 2.098 151 F HN 0.555 nan 8.300 nan 0.000 0.295 152 A N 0.277 122.945 122.820 -0.253 0.000 2.015 152 A HA 0.276 4.597 4.320 0.002 0.000 0.219 152 A C 2.374 179.789 177.584 -0.283 0.000 1.163 152 A CA 1.864 53.481 52.037 -0.699 0.000 0.646 152 A CB -0.921 17.475 19.000 -1.006 0.000 0.806 152 A HN 0.623 nan 8.150 nan 0.000 0.448 153 G N -0.080 108.631 108.800 -0.148 0.000 2.425 153 G HA2 -0.054 3.908 3.960 0.002 0.000 0.213 153 G HA3 -0.054 3.908 3.960 0.002 0.000 0.213 153 G C 1.483 176.368 174.900 -0.025 0.000 1.201 153 G CA 0.897 45.950 45.100 -0.078 0.000 0.799 153 G HN 0.402 nan 8.290 nan 0.000 0.534 154 L N 0.655 121.899 121.223 0.035 0.000 2.179 154 L HA 0.021 4.362 4.340 0.002 0.000 0.208 154 L C 2.999 179.866 176.870 -0.004 0.000 1.096 154 L CA 0.818 55.678 54.840 0.034 0.000 0.779 154 L CB -0.484 41.630 42.059 0.093 0.000 0.922 154 L HN 0.307 nan 8.230 nan 0.000 0.443 155 S N 0.648 116.359 115.700 0.018 0.000 2.381 155 S HA -0.153 4.319 4.470 0.002 0.000 0.230 155 S C -0.344 174.196 174.600 -0.100 0.000 1.052 155 S CA 2.070 60.237 58.200 -0.055 0.000 1.068 155 S CB -0.840 62.354 63.200 -0.011 0.000 0.918 155 S HN 0.229 nan 8.310 nan 0.000 0.448 156 P HA -0.008 nan 4.420 nan 0.000 0.218 156 P C 1.379 178.668 177.300 -0.020 0.000 1.149 156 P CA 0.851 63.930 63.100 -0.035 0.000 0.817 156 P CB -0.165 31.524 31.700 -0.019 0.000 0.785 157 L N -1.196 120.009 121.223 -0.030 0.000 2.083 157 L HA -0.142 4.200 4.340 0.002 0.000 0.209 157 L C 2.117 178.966 176.870 -0.036 0.000 1.083 157 L CA 1.090 55.916 54.840 -0.024 0.000 0.752 157 L CB -0.990 41.047 42.059 -0.037 0.000 0.899 157 L HN -0.051 nan 8.230 nan 0.000 0.433 158 I N -0.185 120.329 120.570 -0.094 0.000 2.423 158 I HA -0.246 3.926 4.170 0.002 0.000 0.254 158 I C 2.532 178.576 176.117 -0.121 0.000 1.151 158 I CA 1.496 62.693 61.300 -0.172 0.000 1.421 158 I CB -1.683 36.189 38.000 -0.214 0.000 1.079 158 I HN 0.234 nan 8.210 nan 0.000 0.431 159 T N 0.607 115.160 114.554 -0.002 0.000 2.777 159 T HA -0.138 4.214 4.350 0.002 0.000 0.266 159 T C 1.795 176.557 174.700 0.104 0.000 1.040 159 T CA 1.236 63.390 62.100 0.090 0.000 1.141 159 T CB -0.033 68.898 68.868 0.104 0.000 0.868 159 T HN 0.442 nan 8.240 nan 0.000 0.444 160 E N 0.162 120.411 120.200 0.083 0.000 2.072 160 E HA -0.093 4.258 4.350 0.002 0.000 0.191 160 E C 1.884 178.555 176.600 0.117 0.000 0.985 160 E CA 0.841 57.301 56.400 0.099 0.000 0.801 160 E CB -0.270 29.480 29.700 0.082 0.000 0.750 160 E HN 0.476 nan 8.360 nan 0.000 0.452 161 F N 1.509 121.419 119.950 -0.067 0.000 2.126 161 F HA -0.234 4.295 4.527 0.002 0.000 0.299 161 F C 1.957 177.746 175.800 -0.018 0.000 1.096 161 F CA 1.955 59.890 58.000 -0.110 0.000 1.255 161 F CB -0.229 38.608 39.000 -0.273 0.000 0.997 161 F HN 0.063 nan 8.300 nan 0.000 0.479 162 H N -1.117 117.977 119.070 0.040 0.000 2.395 162 H HA -0.088 4.469 4.556 0.002 0.000 0.299 162 H C 2.188 177.599 175.328 0.139 0.000 1.070 162 H CA 1.046 57.100 56.048 0.011 0.000 1.356 162 H CB -0.158 29.596 29.762 -0.014 0.000 1.401 162 H HN 0.357 nan 8.280 nan 0.000 0.524 163 Q N -0.333 119.607 119.800 0.235 0.000 2.234 163 Q HA -0.234 4.107 4.340 0.002 0.000 0.206 163 Q C 1.909 177.969 176.000 0.100 0.000 0.980 163 Q CA 1.662 57.566 55.803 0.169 0.000 0.869 163 Q CB -0.019 28.797 28.738 0.131 0.000 0.912 163 Q HN 0.610 nan 8.270 nan 0.000 0.436 164 H N 0.344 119.397 119.070 -0.027 0.000 2.299 164 H HA -0.063 4.494 4.556 0.002 0.000 0.302 164 H C 1.788 177.096 175.328 -0.034 0.000 1.078 164 H CA 1.750 57.763 56.048 -0.058 0.000 1.323 164 H CB -0.066 29.604 29.762 -0.154 0.000 1.381 164 H HN 0.136 nan 8.280 nan 0.000 0.498 165 I N 0.615 121.137 120.570 -0.079 0.000 2.264 165 I HA -0.282 3.889 4.170 0.002 0.000 0.248 165 I C 2.664 178.700 176.117 -0.135 0.000 1.111 165 I CA 0.999 62.258 61.300 -0.069 0.000 1.382 165 I CB -0.759 37.190 38.000 -0.086 0.000 1.060 165 I HN 0.493 nan 8.210 nan 0.000 0.418 166 A N 1.117 123.838 122.820 -0.165 0.000 1.845 166 A HA -0.188 4.133 4.320 0.002 0.000 0.215 166 A C 2.614 180.025 177.584 -0.289 0.000 1.195 166 A CA 2.073 53.865 52.037 -0.409 0.000 0.616 166 A CB -0.961 17.860 19.000 -0.298 0.000 0.832 166 A HN 0.420 nan 8.150 nan 0.000 0.443 167 A N -1.642 121.079 122.820 -0.166 0.000 1.908 167 A HA -0.163 4.158 4.320 0.002 0.000 0.218 167 A C 2.178 179.706 177.584 -0.094 0.000 1.181 167 A CA 1.928 53.898 52.037 -0.111 0.000 0.627 167 A CB -0.893 18.062 19.000 -0.075 0.000 0.818 167 A HN 0.773 nan 8.150 nan 0.000 0.445 168 Y N 0.481 120.595 120.300 -0.311 0.000 2.145 168 Y HA -0.154 4.398 4.550 0.002 0.000 0.286 168 Y C 1.934 177.751 175.900 -0.138 0.000 1.145 168 Y CA 1.753 59.710 58.100 -0.238 0.000 1.148 168 Y CB -0.455 37.847 38.460 -0.263 0.000 0.981 168 Y HN 0.221 nan 8.280 nan 0.000 0.507 169 L N -0.342 120.717 121.223 -0.274 0.000 2.156 169 L HA -0.218 4.123 4.340 0.002 0.000 0.208 169 L C 2.455 179.197 176.870 -0.213 0.000 1.095 169 L CA 1.333 55.947 54.840 -0.375 0.000 0.770 169 L CB -0.536 41.238 42.059 -0.475 0.000 0.914 169 L HN 0.253 nan 8.230 nan 0.000 0.439 170 Q N -0.695 119.013 119.800 -0.155 0.000 2.079 170 Q HA -0.168 4.174 4.340 0.002 0.000 0.200 170 Q C 2.365 178.403 176.000 0.064 0.000 0.974 170 Q CA 1.376 57.236 55.803 0.095 0.000 0.840 170 Q CB -0.143 28.622 28.738 0.044 0.000 0.898 170 Q HN 0.320 nan 8.270 nan 0.000 0.430 171 V N 1.039 120.941 119.914 -0.021 0.000 2.307 171 V HA -0.258 3.864 4.120 0.002 0.000 0.245 171 V C 2.197 178.261 176.094 -0.051 0.000 1.045 171 V CA 1.491 63.779 62.300 -0.020 0.000 1.024 171 V CB -0.478 31.342 31.823 -0.005 0.000 0.651 171 V HN 0.367 nan 8.190 nan 0.000 0.449 172 L N -0.283 120.853 121.223 -0.146 0.000 2.081 172 L HA -0.237 4.104 4.340 0.002 0.000 0.212 172 L C 2.743 179.575 176.870 -0.064 0.000 1.080 172 L CA 1.631 56.370 54.840 -0.169 0.000 0.754 172 L CB -0.419 41.423 42.059 -0.361 0.000 0.893 172 L HN 0.402 nan 8.230 nan 0.000 0.433 173 Q N 0.272 120.079 119.800 0.012 0.000 2.049 173 Q HA -0.233 4.108 4.340 0.002 0.000 0.198 173 Q C 2.146 178.140 176.000 -0.011 0.000 0.971 173 Q CA 1.554 57.389 55.803 0.053 0.000 0.833 173 Q CB 0.088 28.956 28.738 0.217 0.000 0.896 173 Q HN 0.275 nan 8.270 nan 0.000 0.434 174 K N 0.364 120.760 120.400 -0.005 0.000 2.103 174 K HA -0.065 4.257 4.320 0.002 0.000 0.207 174 K C 1.608 178.192 176.600 -0.027 0.000 1.048 174 K CA 1.365 57.635 56.287 -0.028 0.000 0.930 174 K CB -0.370 32.121 32.500 -0.014 0.000 0.716 174 K HN 0.192 nan 8.250 nan 0.000 0.444 175 A N 0.346 123.154 122.820 -0.021 0.000 2.264 175 A HA -0.044 4.278 4.320 0.002 0.000 0.207 175 A C 1.313 178.886 177.584 -0.020 0.000 1.196 175 A CA 0.758 52.785 52.037 -0.018 0.000 0.778 175 A CB -0.181 18.811 19.000 -0.013 0.000 0.779 175 A HN 0.175 nan 8.150 nan 0.000 0.483 176 R N -1.573 118.911 120.500 -0.026 0.000 3.609 176 R HA 0.198 4.540 4.340 0.002 0.000 0.149 176 R C 1.143 177.422 176.300 -0.035 0.000 0.948 176 R CA 0.881 56.965 56.100 -0.026 0.000 1.014 176 R CB -0.664 29.623 30.300 -0.022 0.000 1.404 176 R HN 0.303 nan 8.270 nan 0.000 0.493 184 V N -1.377 118.500 119.914 -0.062 0.000 2.653 184 V HA 0.860 4.981 4.120 0.002 0.000 0.298 184 V C -1.274 174.780 176.094 -0.067 0.000 1.097 184 V CA -0.506 61.762 62.300 -0.053 0.000 0.908 184 V CB 1.294 33.094 31.823 -0.038 0.000 1.024 184 V HN 1.043 nan 8.190 nan 0.000 0.435 185 E N 3.095 123.254 120.200 -0.069 0.000 2.649 185 E HA 0.398 4.749 4.350 0.002 0.000 0.308 185 E C -1.642 174.919 176.600 -0.064 0.000 1.017 185 E CA -0.311 56.041 56.400 -0.080 0.000 0.848 185 E CB 1.357 30.970 29.700 -0.145 0.000 1.240 185 E HN 0.840 nan 8.360 nan 0.000 0.421 186 N N 3.938 122.621 118.700 -0.028 0.000 2.514 186 N HA 0.470 5.212 4.740 0.002 0.000 0.277 186 N C -0.538 174.992 175.510 0.034 0.000 1.126 186 N CA 0.091 53.142 53.050 0.002 0.000 0.978 186 N CB 0.653 39.154 38.487 0.023 0.000 1.106 186 N HN 0.386 nan 8.380 nan 0.000 0.461 187 M N 0.998 120.633 119.600 0.060 0.000 2.142 187 M HA 0.325 4.807 4.480 0.002 0.000 0.299 187 M C -0.465 175.963 176.300 0.212 0.000 0.960 187 M CA -0.544 54.877 55.300 0.201 0.000 0.920 187 M CB 1.389 34.027 32.600 0.063 0.000 1.541 187 M HN 0.432 nan 8.290 nan 0.000 0.429 188 S N 2.256 118.093 115.700 0.227 0.000 2.632 188 S HA 0.289 4.760 4.470 0.002 0.000 0.267 188 S C 1.281 175.839 174.600 -0.070 0.000 1.193 188 S CA -0.789 57.425 58.200 0.024 0.000 1.003 188 S CB 0.395 63.555 63.200 -0.066 0.000 1.073 188 S HN 0.929 nan 8.310 nan 0.000 0.553 189 W N 0.470 121.686 121.300 -0.141 0.000 2.359 189 W HA -0.147 4.514 4.660 0.003 0.000 0.275 189 W C 1.134 177.528 176.519 -0.209 0.000 1.217 189 W CA 0.822 58.075 57.345 -0.153 0.000 1.196 189 W CB -1.287 28.070 29.460 -0.171 0.000 1.129 189 W HN 0.456 nan 8.180 nan 0.000 0.566 190 I N 0.111 119.783 120.570 -1.496 0.000 2.142 190 I HA -0.233 3.938 4.170 0.002 0.000 0.240 190 I C 1.813 177.306 176.117 -1.040 0.000 1.078 190 I CA 1.883 62.096 61.300 -1.812 0.000 1.343 190 I CB -0.776 35.986 38.000 -2.063 0.000 1.046 190 I HN -0.127 nan 8.210 nan 0.000 0.405 191 W N 1.222 122.301 121.300 -0.368 0.000 3.391 191 W HA 0.261 4.923 4.660 0.002 0.000 0.275 191 W C 1.489 177.918 176.519 -0.150 0.000 1.318 191 W CA 0.255 57.465 57.345 -0.226 0.000 1.665 191 W CB -0.720 28.636 29.460 -0.173 0.000 1.078 191 W HN 0.260 nan 8.180 nan 0.000 0.732 192 G N 1.409 110.195 108.800 -0.024 0.000 2.341 192 G HA2 -0.336 3.626 3.960 0.002 0.000 0.292 192 G HA3 -0.336 3.626 3.960 0.002 0.000 0.292 192 G C 0.419 175.348 174.900 0.047 0.000 1.021 192 G CA -0.006 45.100 45.100 0.010 0.000 0.905 192 G HN 0.336 nan 8.290 nan 0.000 0.508 193 K N -1.060 119.377 120.400 0.061 0.000 2.127 193 K HA 0.545 4.866 4.320 0.002 0.000 0.240 193 K C 1.631 178.257 176.600 0.044 0.000 1.024 193 K CA -0.322 55.995 56.287 0.051 0.000 0.918 193 K CB 0.789 33.323 32.500 0.056 0.000 1.108 193 K HN 0.159 nan 8.250 nan 0.000 0.485 194 G N 0.810 109.632 108.800 0.036 0.000 2.880 194 G HA2 -0.167 3.794 3.960 0.002 0.000 0.209 194 G HA3 -0.167 3.794 3.960 0.002 0.000 0.209 194 G C 1.045 175.966 174.900 0.034 0.000 1.157 194 G CA 0.030 45.152 45.100 0.036 0.000 0.779 194 G HN 0.755 nan 8.290 nan 0.000 0.539 195 N N 0.663 119.382 118.700 0.032 0.000 2.430 195 N HA -0.117 4.624 4.740 0.002 0.000 0.186 195 N C 0.633 176.156 175.510 0.022 0.000 1.032 195 N CA 1.220 54.284 53.050 0.024 0.000 0.893 195 N CB -0.718 37.780 38.487 0.018 0.000 0.957 195 N HN 0.483 nan 8.380 nan 0.000 0.442 196 C N -2.161 117.158 119.300 0.033 0.000 3.046 196 C HA 0.665 5.126 4.460 0.002 0.000 0.388 196 C C -0.876 174.145 174.990 0.052 0.000 1.041 196 C CA -1.487 57.549 59.018 0.030 0.000 1.241 196 C CB 1.054 28.799 27.740 0.009 0.000 1.638 196 C HN 0.364 nan 8.230 nan 0.000 0.539 197 R N 2.954 123.474 120.500 0.033 0.000 2.439 197 R HA 0.656 4.997 4.340 0.002 0.000 0.310 197 R C -0.812 175.505 176.300 0.028 0.000 0.955 197 R CA -0.791 55.337 56.100 0.046 0.000 0.853 197 R CB 1.069 31.395 30.300 0.042 0.000 1.171 197 R HN 0.953 nan 8.270 nan 0.000 0.449 198 L N 3.691 124.955 121.223 0.067 0.000 2.628 198 L HA -0.036 4.306 4.340 0.002 0.000 0.274 198 L C 0.336 177.242 176.870 0.059 0.000 1.209 198 L CA 0.591 55.467 54.840 0.060 0.000 0.930 198 L CB 0.221 42.353 42.059 0.122 0.000 1.183 198 L HN 0.600 nan 8.230 nan 0.000 0.492 199 E N 4.856 125.071 120.200 0.026 0.000 2.115 199 E HA 0.181 4.533 4.350 0.002 0.000 0.282 199 E C -0.205 176.544 176.600 0.249 0.000 0.987 199 E CA -0.608 55.832 56.400 0.067 0.000 0.797 199 E CB 0.714 30.312 29.700 -0.169 0.000 1.086 199 E HN 0.354 nan 8.360 nan 0.000 0.397 200 R N 3.702 124.337 120.500 0.225 0.000 2.340 200 R HA 0.174 4.516 4.340 0.002 0.000 0.300 200 R C -0.389 176.078 176.300 0.279 0.000 1.069 200 R CA -0.229 55.996 56.100 0.209 0.000 0.984 200 R CB 0.806 31.188 30.300 0.136 0.000 1.003 200 R HN 0.565 nan 8.270 nan 0.000 0.459 201 S N 3.164 118.964 115.700 0.166 0.000 2.533 201 S HA 0.026 4.497 4.470 0.002 0.000 0.282 201 S C 1.042 175.701 174.600 0.098 0.000 1.304 201 S CA -0.589 57.681 58.200 0.117 0.000 1.063 201 S CB 0.826 63.916 63.200 -0.182 0.000 0.881 201 S HN 0.552 nan 8.310 nan 0.000 0.493 202 V N 3.353 123.341 119.914 0.123 0.000 3.633 202 V HA 0.112 4.233 4.120 0.002 0.000 0.283 202 V C 2.038 178.099 176.094 -0.055 0.000 1.305 202 V CA 0.598 62.926 62.300 0.046 0.000 1.153 202 V CB -1.113 30.764 31.823 0.089 0.000 0.950 202 V HN 0.940 nan 8.190 nan 0.000 0.432 203 S N 1.986 117.636 115.700 -0.083 0.000 2.400 203 S HA -0.110 4.362 4.470 0.002 0.000 0.232 203 S C 1.951 176.435 174.600 -0.193 0.000 1.025 203 S CA 1.716 59.803 58.200 -0.188 0.000 0.993 203 S CB -1.041 61.991 63.200 -0.280 0.000 0.808 203 S HN 0.741 nan 8.310 nan 0.000 0.478 204 G N 1.044 109.769 108.800 -0.126 0.000 2.509 204 G HA2 -0.033 3.928 3.960 0.002 0.000 0.218 204 G HA3 -0.033 3.928 3.960 0.002 0.000 0.218 204 G C 0.980 175.830 174.900 -0.083 0.000 1.124 204 G CA 0.877 45.913 45.100 -0.106 0.000 0.776 204 G HN 0.620 nan 8.290 nan 0.000 0.547 205 D N -0.086 120.272 120.400 -0.070 0.000 2.725 205 D HA 0.024 4.666 4.640 0.002 0.000 0.269 205 D C 2.712 178.977 176.300 -0.059 0.000 1.018 205 D CA 0.104 54.080 54.000 -0.040 0.000 0.956 205 D CB -0.386 40.401 40.800 -0.021 0.000 1.141 205 D HN 0.107 nan 8.370 nan 0.000 0.478 206 V N 1.638 121.490 119.914 -0.104 0.000 2.255 206 V HA -0.212 3.910 4.120 0.002 0.000 0.247 206 V C 2.727 178.702 176.094 -0.197 0.000 1.051 206 V CA 1.326 63.535 62.300 -0.153 0.000 1.018 206 V CB -0.487 31.234 31.823 -0.170 0.000 0.641 206 V HN 0.025 nan 8.190 nan 0.000 0.445 207 V N 0.152 119.941 119.914 -0.208 0.000 2.295 207 V HA -0.143 3.979 4.120 0.002 0.000 0.246 207 V C 0.103 176.059 176.094 -0.231 0.000 1.049 207 V CA 2.509 64.665 62.300 -0.239 0.000 1.024 207 V CB -1.675 29.971 31.823 -0.295 0.000 0.648 207 V HN 0.511 nan 8.190 nan 0.000 0.447 208 P HA -0.170 nan 4.420 nan 0.000 0.216 208 P C 1.693 178.904 177.300 -0.149 0.000 1.153 208 P CA 1.392 64.433 63.100 -0.099 0.000 0.848 208 P CB -0.061 31.656 31.700 0.029 0.000 0.787 209 K N -0.232 120.084 120.400 -0.140 0.000 2.209 209 K HA -0.095 4.227 4.320 0.002 0.000 0.204 209 K C 1.854 178.212 176.600 -0.403 0.000 1.048 209 K CA 1.264 57.317 56.287 -0.389 0.000 0.940 209 K CB -0.411 31.961 32.500 -0.214 0.000 0.729 209 K HN -0.025 nan 8.250 nan 0.000 0.451 210 A N 1.143 123.754 122.820 -0.348 0.000 1.929 210 A HA -0.070 4.252 4.320 0.002 0.000 0.216 210 A C 1.989 179.517 177.584 -0.093 0.000 1.176 210 A CA 0.952 52.822 52.037 -0.278 0.000 0.628 210 A CB -0.332 18.558 19.000 -0.184 0.000 0.816 210 A HN 0.272 nan 8.150 nan 0.000 0.444 211 I N -0.230 120.225 120.570 -0.192 0.000 2.202 211 I HA -0.250 3.922 4.170 0.002 0.000 0.242 211 I C 3.002 179.027 176.117 -0.154 0.000 1.091 211 I CA 0.989 62.176 61.300 -0.189 0.000 1.368 211 I CB -0.426 37.400 38.000 -0.289 0.000 1.058 211 I HN 0.342 nan 8.210 nan 0.000 0.410 212 A N 0.613 123.289 122.820 -0.240 0.000 1.917 212 A HA -0.277 4.044 4.320 0.002 0.000 0.219 212 A C 1.954 179.449 177.584 -0.149 0.000 1.182 212 A CA 2.321 54.203 52.037 -0.259 0.000 0.633 212 A CB -0.649 17.951 19.000 -0.667 0.000 0.819 212 A HN 0.369 nan 8.150 nan 0.000 0.448 213 D N -0.407 119.914 120.400 -0.132 0.000 2.183 213 D HA 0.049 4.690 4.640 0.002 0.000 0.203 213 D C 2.170 178.543 176.300 0.121 0.000 0.969 213 D CA 1.259 55.270 54.000 0.018 0.000 0.842 213 D CB -0.298 40.543 40.800 0.068 0.000 0.957 213 D HN 0.439 nan 8.370 nan 0.000 0.484 214 A N 0.447 123.337 122.820 0.116 0.000 1.929 214 A HA -0.086 4.235 4.320 0.002 0.000 0.216 214 A C 2.452 180.101 177.584 0.108 0.000 1.176 214 A CA 0.815 52.919 52.037 0.111 0.000 0.628 214 A CB -0.506 18.542 19.000 0.080 0.000 0.816 214 A HN 0.129 nan 8.150 nan 0.000 0.444 215 V N 0.173 120.119 119.914 0.055 0.000 2.343 215 V HA -0.250 3.872 4.120 0.002 0.000 0.247 215 V C 2.615 178.805 176.094 0.160 0.000 1.051 215 V CA 2.213 64.553 62.300 0.067 0.000 1.036 215 V CB -0.839 30.976 31.823 -0.015 0.000 0.654 215 V HN 0.668 nan 8.190 nan 0.000 0.451 216 R N 0.437 121.004 120.500 0.112 0.000 2.073 216 R HA -0.186 4.155 4.340 0.002 0.000 0.234 216 R C 2.347 178.722 176.300 0.126 0.000 1.134 216 R CA 1.777 57.948 56.100 0.118 0.000 0.952 216 R CB -0.512 29.835 30.300 0.080 0.000 0.850 216 R HN 0.469 nan 8.270 nan 0.000 0.433 217 A N 0.239 123.131 122.820 0.120 0.000 1.948 217 A HA -0.238 4.084 4.320 0.002 0.000 0.220 217 A C 1.922 179.564 177.584 0.098 0.000 1.177 217 A CA 1.520 53.613 52.037 0.092 0.000 0.636 217 A CB -1.105 17.945 19.000 0.083 0.000 0.815 217 A HN 0.750 nan 8.150 nan 0.000 0.449 218 W N 0.316 121.601 121.300 -0.025 0.000 2.354 218 W HA -0.177 4.484 4.660 0.002 0.000 0.315 218 W C 2.107 178.589 176.519 -0.061 0.000 1.206 218 W CA 2.373 59.687 57.345 -0.051 0.000 1.290 218 W CB -0.316 29.097 29.460 -0.079 0.000 1.152 218 W HN 0.106 nan 8.180 nan 0.000 0.489 219 V N 0.926 120.976 119.914 0.225 0.000 2.307 219 V HA -0.289 3.833 4.120 0.002 0.000 0.245 219 V C 2.166 178.240 176.094 -0.033 0.000 1.045 219 V CA 2.360 64.718 62.300 0.097 0.000 1.024 219 V CB -0.901 31.086 31.823 0.273 0.000 0.651 219 V HN 0.201 nan 8.190 nan 0.000 0.449 220 E N -0.094 120.109 120.200 0.004 0.000 2.038 220 E HA -0.336 4.015 4.350 0.002 0.000 0.195 220 E C 2.273 178.825 176.600 -0.081 0.000 1.000 220 E CA 1.747 58.139 56.400 -0.014 0.000 0.803 220 E CB -0.225 29.481 29.700 0.009 0.000 0.750 220 E HN 0.698 nan 8.360 nan 0.000 0.448 221 Q N 0.628 120.347 119.800 -0.134 0.000 2.096 221 Q HA -0.197 4.144 4.340 0.002 0.000 0.204 221 Q C 1.552 177.405 176.000 -0.246 0.000 0.982 221 Q CA 1.222 56.920 55.803 -0.175 0.000 0.850 221 Q CB 0.167 28.792 28.738 -0.188 0.000 0.901 221 Q HN 0.175 nan 8.270 nan 0.000 0.422 222 Q N 0.375 119.925 119.800 -0.417 0.000 2.282 222 Q HA 0.048 4.389 4.340 0.002 0.000 0.205 222 Q C -0.424 175.444 176.000 -0.220 0.000 0.915 222 Q CA 0.244 55.775 55.803 -0.453 0.000 0.949 222 Q CB 0.454 28.613 28.738 -0.966 0.000 1.035 222 Q HN 0.415 nan 8.270 nan 0.000 0.484 223 K N -0.658 119.672 120.400 -0.116 0.000 3.020 223 K HA -0.254 4.067 4.320 0.002 0.000 0.266 223 K C 0.625 177.265 176.600 0.067 0.000 1.067 223 K CA 0.542 56.815 56.287 -0.022 0.000 0.780 223 K CB -2.390 30.091 32.500 -0.032 0.000 1.220 223 K HN 0.286 nan 8.250 nan 0.000 0.483 224 F N 0.959 120.847 119.950 -0.104 0.000 2.106 224 F HA -0.392 4.137 4.527 0.003 0.000 0.299 224 F C 2.481 178.279 175.800 -0.003 0.000 1.082 224 F CA 1.555 59.530 58.000 -0.041 0.000 1.244 224 F CB -0.076 38.953 39.000 0.048 0.000 0.997 224 F HN 0.400 nan 8.300 nan 0.000 0.486 225 A N -1.149 121.661 122.820 -0.017 0.000 1.940 225 A HA -0.236 4.085 4.320 0.002 0.000 0.219 225 A C 2.198 179.737 177.584 -0.074 0.000 1.176 225 A CA 1.912 53.880 52.037 -0.115 0.000 0.631 225 A CB -1.136 17.826 19.000 -0.062 0.000 0.814 225 A HN 0.462 nan 8.150 nan 0.000 0.446 226 S N -0.867 114.820 115.700 -0.022 0.000 2.368 226 S HA -0.116 4.356 4.470 0.002 0.000 0.224 226 S C 1.853 176.451 174.600 -0.004 0.000 1.029 226 S CA 1.397 59.588 58.200 -0.015 0.000 0.988 226 S CB -0.384 62.812 63.200 -0.007 0.000 0.838 226 S HN 0.463 nan 8.310 nan 0.000 0.462 227 L N 1.986 123.231 121.223 0.036 0.000 2.265 227 L HA 0.052 4.393 4.340 0.002 0.000 0.215 227 L C 2.253 179.147 176.870 0.039 0.000 1.117 227 L CA 1.541 56.426 54.840 0.076 0.000 0.782 227 L CB -0.485 41.695 42.059 0.201 0.000 0.914 227 L HN 0.234 nan 8.230 nan 0.000 0.441 228 R N -0.936 119.532 120.500 -0.053 0.000 2.062 228 R HA 0.066 4.408 4.340 0.002 0.000 0.226 228 R C 2.181 178.444 176.300 -0.062 0.000 1.125 228 R CA 1.086 57.127 56.100 -0.099 0.000 0.966 228 R CB -0.676 29.482 30.300 -0.237 0.000 0.861 228 R HN 0.416 nan 8.270 nan 0.000 0.433 229 A N 0.615 123.399 122.820 -0.060 0.000 2.070 229 A HA -0.156 4.165 4.320 0.002 0.000 0.220 229 A C 2.200 179.770 177.584 -0.023 0.000 1.159 229 A CA 1.683 53.696 52.037 -0.040 0.000 0.656 229 A CB -0.392 18.586 19.000 -0.037 0.000 0.800 229 A HN 0.270 nan 8.150 nan 0.000 0.453 230 S N -2.076 113.616 115.700 -0.014 0.000 2.371 230 S HA -0.148 4.324 4.470 0.002 0.000 0.224 230 S C 1.597 176.195 174.600 -0.003 0.000 1.029 230 S CA 1.285 59.483 58.200 -0.003 0.000 0.978 230 S CB -0.436 62.769 63.200 0.008 0.000 0.833 230 S HN 0.760 nan 8.310 nan 0.000 0.466 231 W N 2.451 123.748 121.300 -0.005 0.000 2.335 231 W HA -0.099 4.563 4.660 0.002 0.000 0.311 231 W C 1.710 178.219 176.519 -0.018 0.000 1.213 231 W CA 1.724 59.062 57.345 -0.011 0.000 1.274 231 W CB -0.648 28.806 29.460 -0.010 0.000 1.148 231 W HN 0.312 nan 8.180 nan 0.000 0.498 232 E N 0.019 120.208 120.200 -0.018 0.000 2.510 232 E HA -0.166 4.186 4.350 0.002 0.000 0.202 232 E C 1.127 177.722 176.600 -0.008 0.000 1.072 232 E CA 0.624 57.014 56.400 -0.016 0.000 0.883 232 E CB -0.239 29.450 29.700 -0.018 0.000 0.818 232 E HN 0.344 nan 8.360 nan 0.000 0.548 250 L N 4.650 125.884 121.223 0.018 0.000 2.399 250 L HA 0.597 4.939 4.340 0.002 0.000 0.266 250 L C 0.283 177.194 176.870 0.068 0.000 1.114 250 L CA -0.021 54.858 54.840 0.066 0.000 0.804 250 L CB 0.740 42.852 42.059 0.087 0.000 1.146 250 L HN 0.531 nan 8.230 nan 0.000 0.451 251 D N -0.296 120.177 120.400 0.122 0.000 2.389 251 D HA 0.067 4.709 4.640 0.002 0.000 0.247 251 D C 1.121 177.506 176.300 0.141 0.000 1.128 251 D CA 0.194 54.267 54.000 0.122 0.000 0.884 251 D CB 1.086 41.974 40.800 0.146 0.000 1.194 251 D HN 0.721 nan 8.370 nan 0.000 0.441 252 T N -1.270 113.326 114.554 0.069 0.000 3.118 252 T HA 0.286 4.637 4.350 0.002 0.000 0.260 252 T C 0.560 175.344 174.700 0.140 0.000 1.139 252 T CA 0.181 62.275 62.100 -0.010 0.000 1.085 252 T CB 0.150 68.995 68.868 -0.037 0.000 0.934 252 T HN 0.430 nan 8.240 nan 0.000 0.518 253 A N 1.639 124.630 122.820 0.285 0.000 2.527 253 A HA 0.854 5.175 4.320 0.002 0.000 0.293 253 A C -2.839 174.925 177.584 0.300 0.000 1.117 253 A CA -2.006 50.268 52.037 0.394 0.000 0.723 253 A CB 1.515 20.641 19.000 0.210 0.000 1.313 253 A HN 0.192 nan 8.150 nan 0.000 0.411 254 P HA 0.679 nan 4.420 nan 0.000 0.321 254 P C -0.832 176.405 177.300 -0.105 0.000 1.304 254 P CA -0.470 62.557 63.100 -0.122 0.000 0.759 254 P CB 1.092 32.504 31.700 -0.481 0.000 1.385 255 V N -1.255 118.534 119.914 -0.208 0.000 3.078 255 V HA 0.257 4.378 4.120 0.002 0.000 0.311 255 V C -0.424 175.533 176.094 -0.229 0.000 1.138 255 V CA -0.930 61.269 62.300 -0.168 0.000 1.007 255 V CB 2.538 34.267 31.823 -0.158 0.000 1.045 255 V HN 0.163 nan 8.190 nan 0.000 0.432 256 V N 4.291 124.104 119.914 -0.168 0.000 2.334 256 V HA 0.294 4.415 4.120 0.002 0.000 0.267 256 V C -0.146 175.826 176.094 -0.203 0.000 1.040 256 V CA -0.369 61.830 62.300 -0.169 0.000 0.866 256 V CB 1.103 32.865 31.823 -0.102 0.000 1.019 256 V HN 0.588 nan 8.190 nan 0.000 0.468 257 L N 8.064 129.141 121.223 -0.243 0.000 2.385 257 L HA 0.350 4.691 4.340 0.002 0.000 0.281 257 L C -0.020 176.705 176.870 -0.242 0.000 1.106 257 L CA 0.547 55.228 54.840 -0.265 0.000 0.856 257 L CB 0.904 42.807 42.059 -0.260 0.000 1.186 257 L HN 0.423 nan 8.230 nan 0.000 0.453 258 V N 6.519 126.288 119.914 -0.243 0.000 2.348 258 V HA 0.226 4.347 4.120 0.002 0.000 0.270 258 V C 0.225 176.239 176.094 -0.134 0.000 1.037 258 V CA -0.755 61.441 62.300 -0.172 0.000 0.872 258 V CB 1.091 32.831 31.823 -0.139 0.000 1.002 258 V HN 0.496 nan 8.190 nan 0.000 0.464 259 V N 6.507 126.275 119.914 -0.244 0.000 2.387 259 V HA 0.189 4.310 4.120 0.002 0.000 0.260 259 V C 0.300 176.346 176.094 -0.080 0.000 1.054 259 V CA 0.124 62.315 62.300 -0.182 0.000 0.967 259 V CB 1.194 32.842 31.823 -0.292 0.000 1.036 259 V HN 0.632 nan 8.190 nan 0.000 0.481 260 V N 5.741 125.634 119.914 -0.035 0.000 2.713 260 V HA 0.421 4.543 4.120 0.002 0.000 0.307 260 V C 0.379 176.421 176.094 -0.087 0.000 1.052 260 V CA -0.499 61.775 62.300 -0.044 0.000 0.967 260 V CB 2.052 33.865 31.823 -0.015 0.000 1.019 260 V HN 0.952 nan 8.190 nan 0.000 0.459 261 Q N 1.895 121.633 119.800 -0.103 0.000 2.443 261 Q HA 0.115 4.456 4.340 0.002 0.000 0.232 261 Q C 0.713 176.640 176.000 -0.121 0.000 1.026 261 Q CA 0.014 55.736 55.803 -0.135 0.000 0.924 261 Q CB 0.810 29.470 28.738 -0.130 0.000 1.256 261 Q HN 0.845 nan 8.270 nan 0.000 0.519 262 E N 0.704 120.828 120.200 -0.128 0.000 2.033 262 E HA -0.183 4.168 4.350 0.002 0.000 0.199 262 E C -0.011 176.538 176.600 -0.086 0.000 1.011 262 E CA 1.534 57.873 56.400 -0.103 0.000 0.815 262 E CB 0.272 29.911 29.700 -0.102 0.000 0.755 262 E HN 0.382 nan 8.360 nan 0.000 0.451 263 N N -0.617 118.033 118.700 -0.083 0.000 2.741 263 N HA 0.457 5.199 4.740 0.002 0.000 0.310 263 N C -1.148 174.313 175.510 -0.081 0.000 1.295 263 N CA -0.462 52.544 53.050 -0.074 0.000 0.893 263 N CB 1.600 40.052 38.487 -0.058 0.000 1.247 263 N HN -0.010 nan 8.380 nan 0.000 0.596 264 E N -0.911 119.244 120.200 -0.075 0.000 2.472 264 E HA 0.272 4.623 4.350 0.002 0.000 0.290 264 E C -1.085 175.480 176.600 -0.059 0.000 1.059 264 E CA -0.219 56.137 56.400 -0.074 0.000 0.861 264 E CB 0.717 30.353 29.700 -0.107 0.000 1.213 264 E HN 0.511 nan 8.360 nan 0.000 0.425 265 R N 1.958 122.433 120.500 -0.042 0.000 2.316 265 R HA 0.274 4.616 4.340 0.002 0.000 0.201 265 R C 0.694 176.982 176.300 -0.020 0.000 0.888 265 R CA -0.099 55.986 56.100 -0.024 0.000 1.041 265 R CB 0.215 30.508 30.300 -0.012 0.000 1.115 265 R HN 0.242 nan 8.270 nan 0.000 0.559 266 N N 1.524 120.201 118.700 -0.038 0.000 2.484 266 N HA -0.031 4.710 4.740 0.002 0.000 0.245 266 N C 0.422 175.895 175.510 -0.063 0.000 1.184 266 N CA 0.351 53.372 53.050 -0.047 0.000 0.884 266 N CB 0.233 38.660 38.487 -0.099 0.000 1.182 266 N HN 0.202 nan 8.380 nan 0.000 0.493 267 T N -4.070 110.463 114.554 -0.035 0.000 3.088 267 T HA 0.139 4.491 4.350 0.002 0.000 0.259 267 T C 1.853 176.609 174.700 0.092 0.000 1.122 267 T CA 0.525 62.608 62.100 -0.029 0.000 1.095 267 T CB 0.018 68.882 68.868 -0.007 0.000 0.930 267 T HN 0.143 nan 8.240 nan 0.000 0.508 268 A N 2.349 125.216 122.820 0.079 0.000 1.883 268 A HA -0.151 4.170 4.320 0.002 0.000 0.217 268 A C 2.113 179.737 177.584 0.067 0.000 1.186 268 A CA 1.966 54.059 52.037 0.094 0.000 0.624 268 A CB -1.083 17.947 19.000 0.051 0.000 0.822 268 A HN 0.505 nan 8.150 nan 0.000 0.444 269 D N -0.831 119.577 120.400 0.013 0.000 2.088 269 D HA -0.195 4.447 4.640 0.002 0.000 0.191 269 D C 2.185 178.460 176.300 -0.041 0.000 0.992 269 D CA 1.881 55.866 54.000 -0.025 0.000 0.831 269 D CB -0.306 40.431 40.800 -0.106 0.000 0.973 269 D HN 0.575 nan 8.370 nan 0.000 0.447 270 Q N -1.203 118.549 119.800 -0.080 0.000 2.047 270 Q HA -0.255 4.087 4.340 0.002 0.000 0.211 270 Q C 2.324 178.250 176.000 -0.122 0.000 1.005 270 Q CA 1.925 57.659 55.803 -0.114 0.000 0.866 270 Q CB -0.418 28.199 28.738 -0.201 0.000 0.938 270 Q HN 0.486 nan 8.270 nan 0.000 0.414 271 Y N -0.134 120.151 120.300 -0.024 0.000 2.242 271 Y HA -0.170 4.381 4.550 0.002 0.000 0.291 271 Y C 2.355 178.216 175.900 -0.064 0.000 1.137 271 Y CA 0.812 58.892 58.100 -0.034 0.000 1.181 271 Y CB -0.711 37.766 38.460 0.027 0.000 0.989 271 Y HN 0.177 nan 8.280 nan 0.000 0.527 272 A N 0.306 123.187 122.820 0.101 0.000 1.884 272 A HA -0.221 4.101 4.320 0.002 0.000 0.219 272 A C 2.309 179.874 177.584 -0.032 0.000 1.197 272 A CA 2.041 54.093 52.037 0.025 0.000 0.637 272 A CB -1.142 17.860 19.000 0.003 0.000 0.827 272 A HN 0.459 nan 8.150 nan 0.000 0.450 273 L N -0.993 120.186 121.223 -0.073 0.000 2.027 273 L HA -0.140 4.201 4.340 0.002 0.000 0.206 273 L C 2.613 179.381 176.870 -0.169 0.000 1.074 273 L CA 1.198 55.962 54.840 -0.126 0.000 0.745 273 L CB -0.557 41.416 42.059 -0.144 0.000 0.898 273 L HN 0.384 nan 8.230 nan 0.000 0.433 274 L N -1.189 119.877 121.223 -0.262 0.000 2.156 274 L HA -0.176 4.166 4.340 0.002 0.000 0.208 274 L C 2.642 179.309 176.870 -0.338 0.000 1.095 274 L CA 0.547 55.053 54.840 -0.557 0.000 0.770 274 L CB -0.368 40.948 42.059 -1.238 0.000 0.914 274 L HN 0.314 nan 8.230 nan 0.000 0.439 275 M N -0.542 119.017 119.600 -0.068 0.000 2.279 275 M HA -0.127 4.354 4.480 0.002 0.000 0.264 275 M C 2.270 178.594 176.300 0.040 0.000 1.062 275 M CA 1.441 56.797 55.300 0.094 0.000 1.099 275 M CB -0.956 31.705 32.600 0.103 0.000 1.394 275 M HN 0.212 nan 8.290 nan 0.000 0.426 276 R N -0.399 120.085 120.500 -0.026 0.000 2.093 276 R HA 0.020 4.362 4.340 0.002 0.000 0.224 276 R C 2.297 178.574 176.300 -0.039 0.000 1.101 276 R CA 0.932 56.991 56.100 -0.069 0.000 0.979 276 R CB -1.200 29.049 30.300 -0.084 0.000 0.877 276 R HN 0.280 nan 8.270 nan 0.000 0.441 277 V N 1.866 121.808 119.914 0.048 0.000 2.332 277 V HA -0.236 3.886 4.120 0.002 0.000 0.248 277 V C 2.391 178.582 176.094 0.161 0.000 1.055 277 V CA 1.635 64.021 62.300 0.144 0.000 1.038 277 V CB -0.597 31.246 31.823 0.034 0.000 0.651 277 V HN 0.140 nan 8.190 nan 0.000 0.450 278 L N 0.048 121.392 121.223 0.202 0.000 2.023 278 L HA -0.084 4.258 4.340 0.002 0.000 0.205 278 L C 2.396 179.327 176.870 0.102 0.000 1.073 278 L CA 1.950 56.915 54.840 0.209 0.000 0.745 278 L CB -0.589 41.667 42.059 0.329 0.000 0.900 278 L HN 0.329 nan 8.230 nan 0.000 0.435 279 E N -1.012 119.228 120.200 0.066 0.000 2.051 279 E HA -0.167 4.184 4.350 0.002 0.000 0.189 279 E C 2.005 178.581 176.600 -0.040 0.000 0.979 279 E CA 1.070 57.480 56.400 0.017 0.000 0.803 279 E CB -0.020 29.688 29.700 0.013 0.000 0.761 279 E HN 0.545 nan 8.360 nan 0.000 0.451 280 E N 0.110 120.233 120.200 -0.129 0.000 2.075 280 E HA -0.090 4.261 4.350 0.002 0.000 0.190 280 E C 1.581 178.045 176.600 -0.226 0.000 0.969 280 E CA 0.522 56.774 56.400 -0.245 0.000 0.815 280 E CB 0.248 29.678 29.700 -0.449 0.000 0.776 280 E HN 0.301 nan 8.360 nan 0.000 0.457 281 H N 0.553 119.627 119.070 0.007 0.000 2.539 281 H HA 0.163 4.721 4.556 0.002 0.000 0.267 281 H C 0.110 175.450 175.328 0.021 0.000 0.982 281 H CA 0.370 56.421 56.048 0.006 0.000 1.146 281 H CB 0.407 30.162 29.762 -0.012 0.000 1.382 281 H HN 0.094 nan 8.280 nan 0.000 0.577 282 R N -0.104 120.462 120.500 0.109 0.000 3.525 282 R HA -0.147 4.194 4.340 0.002 0.000 0.276 282 R C -0.472 175.882 176.300 0.089 0.000 1.116 282 R CA 0.386 56.536 56.100 0.084 0.000 0.745 282 R CB -3.030 27.313 30.300 0.071 0.000 1.185 282 R HN 0.383 nan 8.270 nan 0.000 0.454 283 I N 1.023 121.657 120.570 0.106 0.000 2.466 283 I HA 0.319 4.491 4.170 0.002 0.000 0.289 283 I C 0.832 177.004 176.117 0.092 0.000 1.026 283 I CA -0.935 60.416 61.300 0.085 0.000 1.078 283 I CB 1.929 39.972 38.000 0.072 0.000 1.249 283 I HN -0.100 nan 8.210 nan 0.000 0.429 284 R N 4.780 125.297 120.500 0.028 0.000 2.707 284 R HA 0.522 4.864 4.340 0.002 0.000 0.270 284 R C -1.015 175.259 176.300 -0.043 0.000 1.083 284 R CA 0.007 56.066 56.100 -0.068 0.000 1.182 284 R CB 0.604 30.843 30.300 -0.101 0.000 1.084 284 R HN 0.487 nan 8.270 nan 0.000 0.528 285 F N -0.213 119.627 119.950 -0.184 0.000 2.588 285 F HA 0.643 5.172 4.527 0.002 0.000 0.310 285 F C -0.695 174.832 175.800 -0.455 0.000 1.082 285 F CA -1.498 56.303 58.000 -0.331 0.000 0.929 285 F CB 1.100 39.884 39.000 -0.361 0.000 1.254 285 F HN 0.377 nan 8.300 nan 0.000 0.455 286 I N -0.363 119.927 120.570 -0.465 0.000 2.828 286 I HA 0.730 4.901 4.170 0.002 0.000 0.302 286 I C -2.055 173.762 176.117 -0.500 0.000 1.101 286 I CA -1.000 59.979 61.300 -0.535 0.000 1.031 286 I CB 2.550 40.155 38.000 -0.657 0.000 1.231 286 I HN 0.563 nan 8.210 nan 0.000 0.427 287 F N 3.584 123.470 119.950 -0.107 0.000 2.458 287 F HA 0.735 5.263 4.527 0.002 0.000 0.336 287 F C 0.116 175.852 175.800 -0.108 0.000 1.114 287 F CA -0.465 57.482 58.000 -0.089 0.000 0.987 287 F CB 1.554 40.522 39.000 -0.054 0.000 1.130 287 F HN 0.333 nan 8.300 nan 0.000 0.458 288 R N 0.645 121.190 120.500 0.077 0.000 2.566 288 R HA 0.342 4.683 4.340 0.002 0.000 0.271 288 R C -0.649 175.639 176.300 -0.020 0.000 1.071 288 R CA -0.843 55.258 56.100 0.002 0.000 0.915 288 R CB 1.749 32.018 30.300 -0.052 0.000 1.228 288 R HN 0.760 nan 8.270 nan 0.000 0.449 289 T N -1.278 113.259 114.554 -0.029 0.000 2.828 289 T HA 0.270 4.622 4.350 0.002 0.000 0.290 289 T C 1.699 176.364 174.700 -0.057 0.000 1.019 289 T CA -0.681 61.384 62.100 -0.058 0.000 1.031 289 T CB 0.753 69.584 68.868 -0.063 0.000 1.001 289 T HN 0.486 nan 8.240 nan 0.000 0.531 290 L N 0.379 121.544 121.223 -0.097 0.000 2.191 290 L HA -0.094 4.247 4.340 0.002 0.000 0.212 290 L C 2.961 179.813 176.870 -0.029 0.000 1.103 290 L CA 1.344 56.134 54.840 -0.083 0.000 0.769 290 L CB -0.437 41.493 42.059 -0.215 0.000 0.908 290 L HN 0.807 nan 8.230 nan 0.000 0.438 291 Q N 0.356 120.135 119.800 -0.035 0.000 2.096 291 Q HA -0.175 4.167 4.340 0.002 0.000 0.197 291 Q C 1.918 177.953 176.000 0.057 0.000 0.964 291 Q CA 1.345 57.160 55.803 0.020 0.000 0.838 291 Q CB 0.111 28.845 28.738 -0.006 0.000 0.906 291 Q HN 0.391 nan 8.270 nan 0.000 0.444 292 E N -0.062 120.150 120.200 0.020 0.000 2.118 292 E HA -0.181 4.170 4.350 0.002 0.000 0.195 292 E C 1.829 178.443 176.600 0.023 0.000 0.992 292 E CA 1.226 57.636 56.400 0.018 0.000 0.804 292 E CB -0.123 29.579 29.700 0.004 0.000 0.741 292 E HN 0.371 nan 8.360 nan 0.000 0.458 293 L N 0.180 121.421 121.223 0.031 0.000 2.291 293 L HA -0.144 4.197 4.340 0.002 0.000 0.214 293 L C 2.496 179.414 176.870 0.081 0.000 1.120 293 L CA 0.739 55.601 54.840 0.038 0.000 0.799 293 L CB -0.355 41.723 42.059 0.030 0.000 0.925 293 L HN 0.223 nan 8.230 nan 0.000 0.446 294 H N 0.416 119.498 119.070 0.020 0.000 2.321 294 H HA -0.216 4.341 4.556 0.003 0.000 0.300 294 H C 1.927 177.273 175.328 0.030 0.000 1.087 294 H CA 1.877 57.945 56.048 0.032 0.000 1.319 294 H CB -0.073 29.710 29.762 0.035 0.000 1.379 294 H HN 0.134 nan 8.280 nan 0.000 0.501 295 L N 0.248 121.322 121.223 -0.248 0.000 2.240 295 L HA 0.045 4.386 4.340 0.002 0.000 0.211 295 L C 1.548 178.334 176.870 -0.140 0.000 1.106 295 L CA 1.722 56.385 54.840 -0.295 0.000 0.793 295 L CB -0.285 41.689 42.059 -0.142 0.000 0.927 295 L HN 0.504 nan 8.230 nan 0.000 0.446 296 S N -1.386 114.279 115.700 -0.058 0.000 2.809 296 S HA 0.342 4.813 4.470 0.002 0.000 0.248 296 S C -0.379 174.231 174.600 0.017 0.000 1.071 296 S CA -0.604 57.591 58.200 -0.007 0.000 1.059 296 S CB -0.141 63.071 63.200 0.019 0.000 0.923 296 S HN 0.084 nan 8.310 nan 0.000 0.516 297 L N 1.347 122.578 121.223 0.013 0.000 2.415 297 L HA 0.631 4.973 4.340 0.002 0.000 0.268 297 L C -1.060 175.833 176.870 0.038 0.000 0.984 297 L CA -0.235 54.625 54.840 0.033 0.000 0.853 297 L CB 1.353 43.432 42.059 0.033 0.000 1.215 297 L HN 0.077 nan 8.230 nan 0.000 0.419 298 K N 5.415 125.850 120.400 0.058 0.000 2.159 298 K HA 0.562 4.884 4.320 0.002 0.000 0.266 298 K C -0.953 175.670 176.600 0.038 0.000 0.975 298 K CA -0.750 55.552 56.287 0.025 0.000 0.865 298 K CB 1.863 34.388 32.500 0.042 0.000 1.087 298 K HN 0.596 nan 8.250 nan 0.000 0.446 299 L N 2.725 123.909 121.223 -0.065 0.000 2.379 299 L HA 0.352 4.693 4.340 0.002 0.000 0.269 299 L C -0.473 176.261 176.870 -0.226 0.000 1.084 299 L CA -0.605 54.221 54.840 -0.022 0.000 0.802 299 L CB 0.637 42.692 42.059 -0.006 0.000 1.175 299 L HN 0.610 nan 8.230 nan 0.000 0.448 300 H N -0.315 118.786 119.070 0.052 0.000 3.181 300 H HA 0.216 4.774 4.556 0.002 0.000 0.331 300 H C -0.544 174.811 175.328 0.045 0.000 0.988 300 H CA -0.580 55.497 56.048 0.047 0.000 1.449 300 H CB 1.598 31.392 29.762 0.054 0.000 1.749 300 H HN 0.556 nan 8.280 nan 0.000 0.501 301 S N 1.792 117.558 115.700 0.109 0.000 2.584 301 S HA 0.317 4.789 4.470 0.002 0.000 0.273 301 S C 0.522 175.170 174.600 0.080 0.000 1.311 301 S CA -0.449 57.797 58.200 0.075 0.000 1.034 301 S CB 0.991 64.213 63.200 0.036 0.000 0.939 301 S HN 0.477 nan 8.310 nan 0.000 0.513 302 I N 1.213 121.816 120.570 0.055 0.000 3.565 302 I HA 0.187 4.359 4.170 0.002 0.000 0.287 302 I C 0.946 177.075 176.117 0.021 0.000 1.193 302 I CA 0.293 61.618 61.300 0.042 0.000 1.402 302 I CB -0.246 37.775 38.000 0.036 0.000 1.284 302 I HN 0.831 nan 8.210 nan 0.000 0.454 303 S N 0.763 116.469 115.700 0.009 0.000 2.632 303 S HA 0.560 5.031 4.470 0.002 0.000 0.289 303 S C -2.252 172.344 174.600 -0.006 0.000 1.115 303 S CA -1.073 57.126 58.200 -0.001 0.000 0.889 303 S CB 1.945 65.138 63.200 -0.011 0.000 1.116 303 S HN -0.065 nan 8.310 nan 0.000 0.486 304 P HA 0.199 nan 4.420 nan 0.000 0.245 304 P C 0.274 177.557 177.300 -0.028 0.000 1.206 304 P CA 0.556 63.648 63.100 -0.014 0.000 0.781 304 P CB 0.083 31.776 31.700 -0.011 0.000 0.994 305 E N -0.226 119.952 120.200 -0.037 0.000 2.442 305 E HA -0.000 4.351 4.350 0.002 0.000 0.195 305 E C 0.351 176.902 176.600 -0.081 0.000 1.030 305 E CA 0.525 56.890 56.400 -0.058 0.000 0.869 305 E CB -0.074 29.593 29.700 -0.054 0.000 0.857 305 E HN 0.514 nan 8.360 nan 0.000 0.505 306 Q N 0.879 120.640 119.800 -0.064 0.000 2.353 306 Q HA 0.408 4.750 4.340 0.002 0.000 0.268 306 Q C -2.524 173.451 176.000 -0.042 0.000 1.045 306 Q CA -2.653 53.106 55.803 -0.073 0.000 0.811 306 Q CB 1.554 30.249 28.738 -0.072 0.000 1.305 306 Q HN -0.133 nan 8.270 nan 0.000 0.447 307 P HA 0.072 nan 4.420 nan 0.000 0.270 307 P C -2.485 174.837 177.300 0.037 0.000 1.223 307 P CA -1.032 62.071 63.100 0.005 0.000 0.785 307 P CB -0.254 31.459 31.700 0.023 0.000 0.923 308 P HA 0.124 nan 4.420 nan 0.000 0.275 308 P C -0.331 177.048 177.300 0.132 0.000 1.228 308 P CA -0.429 62.723 63.100 0.088 0.000 0.786 308 P CB 0.460 32.203 31.700 0.071 0.000 0.927 309 L N 2.731 124.056 121.223 0.169 0.000 2.410 309 L HA 0.356 4.697 4.340 0.002 0.000 0.273 309 L C 0.007 176.997 176.870 0.199 0.000 1.144 309 L CA -0.234 54.736 54.840 0.216 0.000 0.863 309 L CB -0.421 41.769 42.059 0.218 0.000 1.140 309 L HN 0.462 nan 8.230 nan 0.000 0.463 310 A N 5.639 128.552 122.820 0.155 0.000 2.309 310 A HA 0.587 4.909 4.320 0.002 0.000 0.290 310 A C -0.586 177.044 177.584 0.075 0.000 1.206 310 A CA -0.401 51.695 52.037 0.098 0.000 0.850 310 A CB 0.409 19.434 19.000 0.040 0.000 1.118 310 A HN 0.593 nan 8.150 nan 0.000 0.523 311 V N 4.467 124.448 119.914 0.112 0.000 2.483 311 V HA 0.335 4.456 4.120 0.002 0.000 0.297 311 V C -0.383 175.752 176.094 0.068 0.000 1.027 311 V CA -0.413 61.937 62.300 0.083 0.000 0.855 311 V CB 1.898 33.785 31.823 0.107 0.000 0.995 311 V HN 0.675 nan 8.190 nan 0.000 0.424 312 V N 4.868 124.804 119.914 0.036 0.000 2.439 312 V HA 0.440 4.562 4.120 0.002 0.000 0.282 312 V C 0.390 176.536 176.094 0.087 0.000 1.039 312 V CA -0.368 61.968 62.300 0.060 0.000 0.913 312 V CB 1.284 33.130 31.823 0.037 0.000 0.983 312 V HN 1.006 nan 8.190 nan 0.000 0.460 313 D N 3.533 124.004 120.400 0.119 0.000 3.012 313 D HA -0.199 4.442 4.640 0.002 0.000 0.222 313 D C 1.337 177.741 176.300 0.172 0.000 1.167 313 D CA 1.759 55.859 54.000 0.167 0.000 0.854 313 D CB -1.343 39.631 40.800 0.289 0.000 1.107 313 D HN 1.451 nan 8.370 nan 0.000 0.421 314 G N -0.360 108.505 108.800 0.109 0.000 2.155 314 G HA2 -0.365 3.597 3.960 0.002 0.000 0.257 314 G HA3 -0.365 3.597 3.960 0.002 0.000 0.257 314 G C 0.492 175.457 174.900 0.109 0.000 0.983 314 G CA 1.894 47.054 45.100 0.099 0.000 0.676 314 G HN 0.971 nan 8.290 nan 0.000 0.528 315 H N -4.256 114.787 119.070 -0.045 0.000 3.337 315 H HA 0.316 4.874 4.556 0.002 0.000 0.222 315 H C 0.390 175.670 175.328 -0.079 0.000 0.942 315 H CA -0.354 55.633 56.048 -0.103 0.000 1.006 315 H CB 0.176 29.811 29.762 -0.213 0.000 1.252 315 H HN 0.228 nan 8.280 nan 0.000 0.624 316 Y N 4.110 123.971 120.300 -0.732 0.000 2.486 316 Y HA 0.376 4.928 4.550 0.003 0.000 0.348 316 Y C -2.399 173.356 175.900 -0.241 0.000 1.000 316 Y CA -2.962 54.849 58.100 -0.482 0.000 1.253 316 Y CB 0.924 39.092 38.460 -0.487 0.000 1.140 316 Y HN 0.215 nan 8.280 nan 0.000 0.526 317 P HA 0.178 nan 4.420 nan 0.000 0.297 317 P C -0.660 176.446 177.300 -0.324 0.000 1.342 317 P CA -0.402 62.634 63.100 -0.107 0.000 0.801 317 P CB 0.887 32.564 31.700 -0.038 0.000 0.920 318 I N 3.082 123.465 120.570 -0.313 0.000 2.436 318 I HA 0.132 4.304 4.170 0.002 0.000 0.289 318 I C 1.469 177.100 176.117 -0.810 0.000 1.083 318 I CA 0.016 61.062 61.300 -0.422 0.000 1.372 318 I CB -0.154 37.691 38.000 -0.258 0.000 1.408 318 I HN 0.413 nan 8.210 nan 0.000 0.516 319 A N 6.517 128.729 122.820 -1.013 0.000 2.035 319 A HA 0.349 4.671 4.320 0.002 0.000 0.208 319 A C 0.675 177.827 177.584 -0.720 0.000 1.206 319 A CA 0.380 51.450 52.037 -1.612 0.000 0.773 319 A CB 0.503 18.679 19.000 -1.373 0.000 0.878 319 A HN 0.450 nan 8.150 nan 0.000 0.469 320 V N -0.219 119.448 119.914 -0.413 0.000 2.686 320 V HA 0.635 4.756 4.120 0.002 0.000 0.306 320 V C -0.451 175.533 176.094 -0.183 0.000 1.065 320 V CA -0.404 61.774 62.300 -0.204 0.000 0.894 320 V CB 1.488 33.226 31.823 -0.143 0.000 1.004 320 V HN 0.423 nan 8.190 nan 0.000 0.424 321 A N 4.147 126.886 122.820 -0.135 0.000 2.838 321 A HA 0.540 4.862 4.320 0.002 0.000 0.337 321 A C -0.789 176.652 177.584 -0.238 0.000 1.383 321 A CA -0.363 51.515 52.037 -0.265 0.000 0.985 321 A CB -0.211 18.617 19.000 -0.287 0.000 1.157 321 A HN 0.767 nan 8.150 nan 0.000 0.497 322 Y N 2.337 122.451 120.300 -0.309 0.000 2.537 322 Y HA 0.428 4.980 4.550 0.003 0.000 0.339 322 Y C -0.973 174.762 175.900 -0.275 0.000 1.066 322 Y CA -0.925 57.059 58.100 -0.194 0.000 1.357 322 Y CB -0.216 38.149 38.460 -0.158 0.000 1.175 322 Y HN 0.500 nan 8.280 nan 0.000 0.525 323 F N 5.973 125.831 119.950 -0.153 0.000 2.410 323 F HA 0.483 5.012 4.527 0.003 0.000 0.349 323 F C 0.693 176.253 175.800 -0.399 0.000 1.117 323 F CA -0.357 57.523 58.000 -0.201 0.000 1.104 323 F CB 1.106 40.078 39.000 -0.047 0.000 1.122 323 F HN 0.324 nan 8.300 nan 0.000 0.483 324 R N 1.970 122.373 120.500 -0.163 0.000 2.834 324 R HA 0.321 4.662 4.340 0.002 0.000 0.362 324 R C -0.728 175.627 176.300 0.091 0.000 1.147 324 R CA -0.235 55.792 56.100 -0.122 0.000 1.125 324 R CB 0.703 30.838 30.300 -0.274 0.000 1.361 324 R HN 0.765 nan 8.270 nan 0.000 0.598 325 S N -2.116 113.690 115.700 0.177 0.000 2.683 325 S HA 0.261 4.732 4.470 0.002 0.000 0.269 325 S C 0.423 175.013 174.600 -0.017 0.000 1.165 325 S CA 0.188 58.394 58.200 0.010 0.000 0.840 325 S CB 1.579 64.715 63.200 -0.107 0.000 1.169 325 S HN 0.383 nan 8.310 nan 0.000 0.490 326 T N -1.760 112.633 114.554 -0.268 0.000 7.013 326 T HA -0.327 4.024 4.350 0.002 0.000 0.288 326 T C 0.827 175.700 174.700 0.288 0.000 2.146 326 T CA 2.283 64.343 62.100 -0.067 0.000 3.498 326 T CB -3.080 65.805 68.868 0.029 0.000 1.517 326 T HN 1.951 nan 8.240 nan 0.000 1.113 327 Y N 1.575 121.958 120.300 0.139 0.000 2.561 327 Y HA 0.625 5.177 4.550 0.002 0.000 0.291 327 Y C 1.025 177.083 175.900 0.264 0.000 1.141 327 Y CA -0.076 58.132 58.100 0.179 0.000 1.303 327 Y CB -0.277 38.174 38.460 -0.014 0.000 1.015 327 Y HN 0.770 nan 8.280 nan 0.000 0.547 328 V N -2.836 116.954 119.914 -0.207 0.000 2.914 328 V HA 0.477 4.598 4.120 0.002 0.000 0.314 328 V C -2.103 173.661 176.094 -0.551 0.000 1.084 328 V CA -2.570 59.512 62.300 -0.362 0.000 0.963 328 V CB 2.326 33.923 31.823 -0.376 0.000 1.025 328 V HN -0.199 nan 8.190 nan 0.000 0.432 329 P HA -0.054 nan 4.420 nan 0.000 0.223 329 P C 0.908 178.073 177.300 -0.226 0.000 1.151 329 P CA 1.111 63.785 63.100 -0.710 0.000 0.787 329 P CB 0.382 31.660 31.700 -0.703 0.000 0.788 330 E N 0.014 120.054 120.200 -0.266 0.000 2.409 330 E HA -0.109 4.242 4.350 0.002 0.000 0.198 330 E C 1.147 177.610 176.600 -0.228 0.000 1.024 330 E CA 0.774 57.057 56.400 -0.195 0.000 0.861 330 E CB -0.646 28.944 29.700 -0.183 0.000 0.788 330 E HN 0.303 nan 8.360 nan 0.000 0.521 331 D N -0.785 119.424 120.400 -0.318 0.000 2.339 331 D HA 0.010 4.651 4.640 0.002 0.000 0.217 331 D C -0.490 175.390 176.300 -0.700 0.000 1.050 331 D CA 0.268 53.984 54.000 -0.474 0.000 0.856 331 D CB 0.192 40.641 40.800 -0.585 0.000 0.922 331 D HN 0.154 nan 8.370 nan 0.000 0.518 332 F N 0.605 120.355 119.950 -0.333 0.000 2.389 332 F HA 0.288 4.816 4.527 0.002 0.000 0.327 332 F C -1.601 174.063 175.800 -0.226 0.000 1.204 332 F CA -1.887 55.832 58.000 -0.468 0.000 1.209 332 F CB 1.557 40.053 39.000 -0.840 0.000 1.460 332 F HN -0.170 nan 8.300 nan 0.000 0.537 333 P HA -0.028 nan 4.420 nan 0.000 0.212 333 P C 0.844 178.187 177.300 0.072 0.000 1.179 333 P CA 1.092 64.195 63.100 0.005 0.000 0.898 333 P CB 0.009 31.687 31.700 -0.037 0.000 0.775 334 T N -3.262 111.321 114.554 0.050 0.000 2.897 334 T HA 0.239 4.591 4.350 0.002 0.000 0.278 334 T C 0.708 175.512 174.700 0.173 0.000 0.981 334 T CA -0.594 61.559 62.100 0.088 0.000 0.973 334 T CB 0.520 69.407 68.868 0.032 0.000 1.092 334 T HN -0.183 nan 8.240 nan 0.000 0.543 335 D N 0.187 120.680 120.400 0.155 0.000 2.269 335 D HA 0.083 4.725 4.640 0.002 0.000 0.208 335 D C 2.226 178.588 176.300 0.103 0.000 0.963 335 D CA 1.192 55.312 54.000 0.200 0.000 0.864 335 D CB -0.623 40.235 40.800 0.097 0.000 0.936 335 D HN 0.698 nan 8.370 nan 0.000 0.505 336 A N 0.821 123.607 122.820 -0.056 0.000 1.902 336 A HA -0.166 4.156 4.320 0.002 0.000 0.217 336 A C 2.371 179.934 177.584 -0.034 0.000 1.181 336 A CA 2.360 54.243 52.037 -0.257 0.000 0.623 336 A CB -0.990 17.769 19.000 -0.401 0.000 0.818 336 A HN 0.368 nan 8.150 nan 0.000 0.443 337 T N -4.587 109.974 114.554 0.013 0.000 2.867 337 T HA -0.191 4.160 4.350 0.002 0.000 0.268 337 T C 1.660 176.428 174.700 0.114 0.000 1.057 337 T CA 1.132 63.219 62.100 -0.020 0.000 1.136 337 T CB -0.526 68.232 68.868 -0.184 0.000 0.874 337 T HN 0.623 nan 8.240 nan 0.000 0.466 338 W N 1.563 123.021 121.300 0.263 0.000 2.409 338 W HA 0.290 4.951 4.660 0.002 0.000 0.299 338 W C 3.045 179.640 176.519 0.127 0.000 1.203 338 W CA 0.322 57.806 57.345 0.232 0.000 1.298 338 W CB -0.326 29.191 29.460 0.095 0.000 1.127 338 W HN 0.314 nan 8.180 nan 0.000 0.528 339 A N 0.520 123.508 122.820 0.280 0.000 1.908 339 A HA -0.154 4.168 4.320 0.002 0.000 0.218 339 A C 2.004 179.697 177.584 0.181 0.000 1.181 339 A CA 2.397 54.533 52.037 0.166 0.000 0.627 339 A CB -1.265 17.764 19.000 0.048 0.000 0.818 339 A HN 0.222 nan 8.150 nan 0.000 0.445 340 A N -0.258 122.670 122.820 0.181 0.000 1.855 340 A HA -0.128 4.194 4.320 0.002 0.000 0.215 340 A C 2.181 179.886 177.584 0.202 0.000 1.191 340 A CA 2.099 54.241 52.037 0.175 0.000 0.613 340 A CB -0.476 18.607 19.000 0.139 0.000 0.829 340 A HN 0.449 nan 8.150 nan 0.000 0.442 341 R N -0.263 120.393 120.500 0.260 0.000 2.105 341 R HA -0.127 4.215 4.340 0.002 0.000 0.239 341 R C 1.856 178.325 176.300 0.281 0.000 1.135 341 R CA 1.766 58.063 56.100 0.328 0.000 0.967 341 R CB -0.987 29.580 30.300 0.446 0.000 0.861 341 R HN 0.466 nan 8.270 nan 0.000 0.442 342 L N -0.118 121.252 121.223 0.245 0.000 1.976 342 L HA -0.089 4.252 4.340 0.002 0.000 0.209 342 L C 1.987 178.936 176.870 0.132 0.000 1.071 342 L CA 2.296 57.233 54.840 0.162 0.000 0.746 342 L CB -1.108 41.028 42.059 0.129 0.000 0.890 342 L HN 0.174 nan 8.230 nan 0.000 0.432 343 S N -0.407 115.371 115.700 0.130 0.000 2.400 343 S HA -0.154 4.317 4.470 0.002 0.000 0.232 343 S C 1.914 176.577 174.600 0.105 0.000 1.025 343 S CA 1.527 59.788 58.200 0.101 0.000 0.993 343 S CB -0.515 62.746 63.200 0.101 0.000 0.808 343 S HN 0.418 nan 8.310 nan 0.000 0.478 344 L N 0.917 122.223 121.223 0.137 0.000 1.943 344 L HA -0.201 4.141 4.340 0.002 0.000 0.215 344 L C 2.693 179.657 176.870 0.158 0.000 1.074 344 L CA 1.764 56.693 54.840 0.149 0.000 0.759 344 L CB -0.601 41.587 42.059 0.216 0.000 0.888 344 L HN 0.238 nan 8.230 nan 0.000 0.433 345 E N 0.267 120.579 120.200 0.186 0.000 2.086 345 E HA -0.282 4.070 4.350 0.002 0.000 0.200 345 E C 2.222 178.867 176.600 0.075 0.000 1.012 345 E CA 1.687 58.180 56.400 0.155 0.000 0.812 345 E CB -0.078 29.705 29.700 0.137 0.000 0.743 345 E HN 0.155 nan 8.360 nan 0.000 0.453 346 R N 0.461 120.987 120.500 0.044 0.000 2.117 346 R HA -0.106 4.235 4.340 0.002 0.000 0.243 346 R C 1.530 177.859 176.300 0.048 0.000 1.143 346 R CA 1.079 57.186 56.100 0.013 0.000 0.968 346 R CB -0.549 29.759 30.300 0.013 0.000 0.863 346 R HN 0.296 nan 8.270 nan 0.000 0.444 347 S N -0.505 115.242 115.700 0.079 0.000 2.634 347 S HA -0.030 4.441 4.470 0.002 0.000 0.254 347 S C 1.212 175.890 174.600 0.131 0.000 1.299 347 S CA -0.046 58.214 58.200 0.100 0.000 0.974 347 S CB 1.177 64.439 63.200 0.102 0.000 1.001 347 S HN 0.259 nan 8.310 nan 0.000 0.584 348 S N -0.358 115.452 115.700 0.183 0.000 2.593 348 S HA 0.336 4.808 4.470 0.002 0.000 0.217 348 S C 0.794 175.637 174.600 0.405 0.000 0.966 348 S CA -0.087 58.267 58.200 0.257 0.000 0.914 348 S CB -1.101 62.259 63.200 0.267 0.000 0.776 348 S HN 1.163 nan 8.310 nan 0.000 0.523 349 A N 1.995 124.964 122.820 0.248 0.000 2.540 349 A HA 0.370 4.691 4.320 0.002 0.000 0.239 349 A C 0.374 178.059 177.584 0.169 0.000 1.061 349 A CA -0.172 51.925 52.037 0.101 0.000 0.758 349 A CB -0.392 18.597 19.000 -0.018 0.000 0.991 349 A HN 0.627 nan 8.150 nan 0.000 0.502 350 I N 3.929 124.595 120.570 0.160 0.000 2.494 350 I HA 0.046 4.218 4.170 0.002 0.000 0.289 350 I C 0.139 176.320 176.117 0.107 0.000 1.106 350 I CA -0.132 61.256 61.300 0.147 0.000 1.369 350 I CB 0.290 38.373 38.000 0.139 0.000 1.410 350 I HN 0.550 nan 8.210 nan 0.000 0.523 351 K N 5.584 126.074 120.400 0.151 0.000 2.174 351 K HA 0.275 4.597 4.320 0.002 0.000 0.275 351 K C -0.530 176.224 176.600 0.257 0.000 1.015 351 K CA -0.437 55.991 56.287 0.235 0.000 0.933 351 K CB 1.709 34.417 32.500 0.347 0.000 1.025 351 K HN 0.542 nan 8.250 nan 0.000 0.463 352 C N 5.107 124.627 119.300 0.366 0.000 3.002 352 C HA 0.395 4.857 4.460 0.002 0.000 0.248 352 C C -2.709 172.623 174.990 0.570 0.000 1.153 352 C CA -1.446 57.824 59.018 0.420 0.000 1.502 352 C CB -0.008 27.942 27.740 0.350 0.000 1.805 352 C HN 0.609 nan 8.230 nan 0.000 0.450 353 P HA 0.377 nan 4.420 nan 0.000 0.295 353 P C -0.283 177.199 177.300 0.303 0.000 1.319 353 P CA -0.037 63.320 63.100 0.428 0.000 0.940 353 P CB 1.719 33.666 31.700 0.412 0.000 1.192 354 S N 2.058 117.873 115.700 0.192 0.000 2.580 354 S HA 0.075 4.546 4.470 0.002 0.000 0.266 354 S C 1.726 176.411 174.600 0.142 0.000 1.354 354 S CA -0.469 57.804 58.200 0.120 0.000 1.008 354 S CB -0.259 62.894 63.200 -0.078 0.000 0.898 354 S HN 0.280 nan 8.310 nan 0.000 0.555 355 I N 1.583 122.224 120.570 0.118 0.000 2.127 355 I HA -0.068 4.104 4.170 0.002 0.000 0.241 355 I C -0.550 175.585 176.117 0.029 0.000 1.075 355 I CA 0.915 62.258 61.300 0.071 0.000 1.334 355 I CB -3.170 34.854 38.000 0.040 0.000 1.040 355 I HN 0.483 nan 8.210 nan 0.000 0.405 356 P HA -0.211 nan 4.420 nan 0.000 0.218 356 P C 1.774 179.198 177.300 0.206 0.000 1.154 356 P CA 1.750 64.848 63.100 -0.005 0.000 0.872 356 P CB -0.206 31.450 31.700 -0.073 0.000 0.790 357 Y N -1.597 118.742 120.300 0.065 0.000 2.133 357 Y HA -0.173 4.378 4.550 0.002 0.000 0.287 357 Y C 2.774 178.738 175.900 0.106 0.000 1.134 357 Y CA 0.746 58.909 58.100 0.105 0.000 1.133 357 Y CB -1.808 36.809 38.460 0.261 0.000 0.987 357 Y HN 0.182 nan 8.280 nan 0.000 0.502 358 H N -0.113 119.080 119.070 0.204 0.000 2.267 358 H HA -0.217 4.341 4.556 0.002 0.000 0.291 358 H C 2.074 177.484 175.328 0.136 0.000 1.094 358 H CA 2.009 58.137 56.048 0.132 0.000 1.227 358 H CB -0.323 29.482 29.762 0.071 0.000 1.351 358 H HN 0.203 nan 8.280 nan 0.000 0.483 359 L N 0.099 121.421 121.223 0.166 0.000 2.265 359 L HA -0.173 4.168 4.340 0.002 0.000 0.215 359 L C 2.195 179.089 176.870 0.040 0.000 1.117 359 L CA 0.268 55.066 54.840 -0.070 0.000 0.782 359 L CB -0.190 41.687 42.059 -0.303 0.000 0.914 359 L HN 0.316 nan 8.230 nan 0.000 0.441 360 L N -0.738 120.515 121.223 0.050 0.000 2.551 360 L HA -0.103 4.238 4.340 0.002 0.000 0.228 360 L C 2.420 179.287 176.870 -0.005 0.000 1.153 360 L CA 1.323 56.153 54.840 -0.016 0.000 0.851 360 L CB -0.607 41.385 42.059 -0.111 0.000 0.959 360 L HN 0.087 nan 8.230 nan 0.000 0.451 361 T N -1.226 113.393 114.554 0.108 0.000 3.023 361 T HA -0.006 4.346 4.350 0.002 0.000 0.266 361 T C 0.780 175.510 174.700 0.049 0.000 1.093 361 T CA 0.041 62.166 62.100 0.042 0.000 1.129 361 T CB -0.220 68.691 68.868 0.072 0.000 0.899 361 T HN -0.010 nan 8.240 nan 0.000 0.491 362 F N 1.561 121.464 119.950 -0.078 0.000 2.586 362 F HA 0.102 4.630 4.527 0.002 0.000 0.344 362 F C 1.752 177.435 175.800 -0.196 0.000 1.188 362 F CA 0.213 58.147 58.000 -0.110 0.000 1.359 362 F CB 0.692 39.610 39.000 -0.137 0.000 1.129 362 F HN -0.140 nan 8.300 nan 0.000 0.609 363 K N 0.638 120.967 120.400 -0.118 0.000 2.137 363 K HA -0.103 4.219 4.320 0.002 0.000 0.202 363 K C 1.897 178.043 176.600 -0.756 0.000 1.052 363 K CA 0.676 56.721 56.287 -0.403 0.000 0.961 363 K CB -0.050 32.261 32.500 -0.315 0.000 0.741 363 K HN 0.298 nan 8.250 nan 0.000 0.452 364 K N 1.549 121.647 120.400 -0.503 0.000 2.113 364 K HA -0.111 4.210 4.320 0.002 0.000 0.208 364 K C 1.691 178.113 176.600 -0.297 0.000 1.047 364 K CA 1.198 57.220 56.287 -0.442 0.000 0.928 364 K CB -0.187 32.193 32.500 -0.199 0.000 0.716 364 K HN -0.002 nan 8.250 nan 0.000 0.446 365 L N 0.263 121.370 121.223 -0.193 0.000 2.313 365 L HA -0.009 4.333 4.340 0.002 0.000 0.214 365 L C 2.488 179.304 176.870 -0.090 0.000 1.119 365 L CA 1.017 55.787 54.840 -0.116 0.000 0.809 365 L CB -0.279 41.733 42.059 -0.079 0.000 0.933 365 L HN 0.319 nan 8.230 nan 0.000 0.449 366 Q N 0.196 119.900 119.800 -0.159 0.000 2.230 366 Q HA -0.248 4.094 4.340 0.002 0.000 0.202 366 Q C 2.076 178.025 176.000 -0.085 0.000 0.963 366 Q CA 1.425 57.155 55.803 -0.122 0.000 0.866 366 Q CB 0.128 28.782 28.738 -0.141 0.000 0.931 366 Q HN 0.672 nan 8.270 nan 0.000 0.452 367 Q N -0.183 119.552 119.800 -0.108 0.000 2.187 367 Q HA -0.065 4.276 4.340 0.002 0.000 0.199 367 Q C 1.814 177.842 176.000 0.047 0.000 0.957 367 Q CA 1.110 56.938 55.803 0.043 0.000 0.857 367 Q CB -0.352 28.515 28.738 0.216 0.000 0.929 367 Q HN 0.395 nan 8.270 nan 0.000 0.453 368 L N 0.170 121.408 121.223 0.026 0.000 2.046 368 L HA -0.093 4.249 4.340 0.002 0.000 0.208 368 L C 2.138 179.090 176.870 0.135 0.000 1.077 368 L CA 0.986 55.883 54.840 0.095 0.000 0.747 368 L CB -0.326 41.800 42.059 0.111 0.000 0.896 368 L HN 0.304 nan 8.230 nan 0.000 0.432 369 L N -1.159 120.136 121.223 0.120 0.000 2.633 369 L HA -0.194 4.148 4.340 0.002 0.000 0.235 369 L C 2.256 179.319 176.870 0.321 0.000 1.163 369 L CA 0.158 55.104 54.840 0.176 0.000 0.859 369 L CB -0.472 41.682 42.059 0.158 0.000 0.973 369 L HN 0.417 nan 8.230 nan 0.000 0.451 370 C N -1.141 118.304 119.300 0.243 0.000 2.464 370 C HA -0.051 4.411 4.460 0.002 0.000 0.278 370 C C 1.205 176.328 174.990 0.221 0.000 1.375 370 C CA -0.551 58.677 59.018 0.350 0.000 1.761 370 C CB -0.649 27.189 27.740 0.164 0.000 1.944 370 C HN 0.362 nan 8.230 nan 0.000 0.509 371 D N 1.770 122.255 120.400 0.141 0.000 2.359 371 D HA 0.039 4.681 4.640 0.002 0.000 0.273 371 D C 1.166 177.512 176.300 0.077 0.000 1.362 371 D CA 0.226 54.282 54.000 0.093 0.000 1.010 371 D CB 1.004 41.855 40.800 0.084 0.000 1.090 371 D HN 0.189 nan 8.370 nan 0.000 0.521 372 V N 3.161 123.105 119.914 0.049 0.000 2.233 372 V HA -0.249 3.873 4.120 0.002 0.000 0.247 372 V C 1.683 177.783 176.094 0.010 0.000 1.050 372 V CA 1.515 63.821 62.300 0.010 0.000 1.010 372 V CB -0.160 31.646 31.823 -0.028 0.000 0.637 372 V HN 0.455 nan 8.190 nan 0.000 0.444 373 D N -1.139 119.268 120.400 0.010 0.000 2.348 373 D HA 0.017 4.658 4.640 0.002 0.000 0.211 373 D C 2.172 178.472 176.300 0.000 0.000 0.998 373 D CA 0.544 54.546 54.000 0.003 0.000 0.873 373 D CB 0.197 41.000 40.800 0.005 0.000 0.925 373 D HN 0.348 nan 8.370 nan 0.000 0.524 374 R N -0.156 120.350 120.500 0.009 0.000 2.344 374 R HA 0.140 4.482 4.340 0.002 0.000 0.209 374 R C 1.115 177.398 176.300 -0.028 0.000 0.886 374 R CA 0.273 56.376 56.100 0.005 0.000 1.040 374 R CB 0.949 31.271 30.300 0.037 0.000 1.114 374 R HN -0.042 nan 8.270 nan 0.000 0.547 375 V N -0.861 119.034 119.914 -0.032 0.000 3.415 375 V HA -0.021 4.101 4.120 0.002 0.000 0.204 375 V C 1.379 177.401 176.094 -0.120 0.000 1.365 375 V CA 0.034 62.264 62.300 -0.117 0.000 1.310 375 V CB -0.303 31.524 31.823 0.006 0.000 1.231 375 V HN 0.068 nan 8.190 nan 0.000 0.538 376 L N 0.832 122.047 121.223 -0.013 0.000 2.012 376 L HA -0.115 4.227 4.340 0.002 0.000 0.210 376 L C 2.292 179.199 176.870 0.063 0.000 1.073 376 L CA 2.233 57.087 54.840 0.025 0.000 0.748 376 L CB -0.306 41.825 42.059 0.120 0.000 0.891 376 L HN 0.197 nan 8.230 nan 0.000 0.431 377 V N 0.472 120.423 119.914 0.062 0.000 2.323 377 V HA -0.095 4.027 4.120 0.002 0.000 0.244 377 V C -0.496 175.618 176.094 0.033 0.000 1.041 377 V CA 2.026 64.377 62.300 0.085 0.000 1.025 377 V CB -1.902 29.938 31.823 0.028 0.000 0.656 377 V HN 0.438 nan 8.190 nan 0.000 0.451 378 P HA 0.045 nan 4.420 nan 0.000 0.220 378 P C 1.630 178.834 177.300 -0.159 0.000 1.154 378 P CA 1.132 64.181 63.100 -0.085 0.000 0.837 378 P CB 0.322 31.963 31.700 -0.100 0.000 0.815 379 V N 0.025 119.784 119.914 -0.258 0.000 2.672 379 V HA 0.166 4.288 4.120 0.002 0.000 0.242 379 V C 2.698 178.594 176.094 -0.331 0.000 1.059 379 V CA 1.506 63.573 62.300 -0.389 0.000 1.081 379 V CB -1.492 29.857 31.823 -0.789 0.000 0.752 379 V HN 0.010 nan 8.190 nan 0.000 0.472 380 A N -1.040 121.571 122.820 -0.348 0.000 2.021 380 A HA 0.169 4.490 4.320 0.002 0.000 0.216 380 A C 1.580 178.635 177.584 -0.882 0.000 1.163 380 A CA 1.153 52.847 52.037 -0.572 0.000 0.676 380 A CB -0.222 18.414 19.000 -0.607 0.000 0.818 380 A HN 0.500 nan 8.150 nan 0.000 0.453 381 F N -2.645 117.259 119.950 -0.078 0.000 2.825 381 F HA 0.218 4.746 4.527 0.002 0.000 0.322 381 F C 0.797 176.560 175.800 -0.062 0.000 1.127 381 F CA -0.600 57.361 58.000 -0.065 0.000 1.164 381 F CB -0.221 38.736 39.000 -0.070 0.000 1.101 381 F HN 0.198 nan 8.300 nan 0.000 0.529 382 C N 0.670 119.989 119.300 0.031 0.000 4.358 382 C HA -0.021 4.440 4.460 0.002 0.000 0.287 382 C C 1.728 176.729 174.990 0.018 0.000 1.414 382 C CA 0.438 59.458 59.018 0.003 0.000 1.949 382 C CB -2.087 25.659 27.740 0.010 0.000 1.274 382 C HN 1.127 nan 8.230 nan 0.000 0.793 383 G N -0.457 108.366 108.800 0.038 0.000 2.154 383 G HA2 -0.129 3.833 3.960 0.002 0.000 0.186 383 G HA3 -0.129 3.833 3.960 0.002 0.000 0.186 383 G C -0.267 174.645 174.900 0.020 0.000 1.000 383 G CA 0.339 45.452 45.100 0.020 0.000 0.664 383 G HN 0.648 nan 8.290 nan 0.000 0.513 384 D N 1.849 122.278 120.400 0.048 0.000 2.713 384 D HA 0.377 5.019 4.640 0.002 0.000 0.229 384 D C 2.057 178.307 176.300 -0.083 0.000 1.136 384 D CA 0.567 54.552 54.000 -0.026 0.000 1.010 384 D CB -0.048 40.722 40.800 -0.050 0.000 1.084 384 D HN 0.369 nan 8.370 nan 0.000 0.495 385 S N 1.229 116.895 115.700 -0.056 0.000 2.407 385 S HA -0.247 4.224 4.470 0.002 0.000 0.235 385 S C 1.440 175.958 174.600 -0.137 0.000 1.036 385 S CA 0.978 59.133 58.200 -0.075 0.000 1.013 385 S CB 0.033 63.201 63.200 -0.053 0.000 0.820 385 S HN 0.277 nan 8.310 nan 0.000 0.476 386 D N 1.724 122.039 120.400 -0.142 0.000 2.092 386 D HA -0.037 4.605 4.640 0.002 0.000 0.193 386 D C 2.058 178.208 176.300 -0.251 0.000 0.994 386 D CA 1.318 55.222 54.000 -0.161 0.000 0.828 386 D CB -0.327 40.397 40.800 -0.127 0.000 0.963 386 D HN 0.513 nan 8.370 nan 0.000 0.450 387 K N 0.388 120.568 120.400 -0.366 0.000 2.020 387 K HA -0.132 4.190 4.320 0.002 0.000 0.212 387 K C 2.120 178.259 176.600 -0.767 0.000 1.050 387 K CA 1.381 57.282 56.287 -0.644 0.000 0.929 387 K CB -0.159 31.750 32.500 -0.985 0.000 0.714 387 K HN 0.038 nan 8.250 nan 0.000 0.443 388 A N 0.884 123.305 122.820 -0.665 0.000 1.877 388 A HA -0.108 4.214 4.320 0.002 0.000 0.216 388 A C 2.404 179.830 177.584 -0.263 0.000 1.186 388 A CA 1.975 53.829 52.037 -0.306 0.000 0.620 388 A CB -1.264 17.747 19.000 0.019 0.000 0.822 388 A HN 0.470 nan 8.150 nan 0.000 0.443 389 G N -0.224 108.439 108.800 -0.229 0.000 2.462 389 G HA2 -0.178 3.783 3.960 0.002 0.000 0.220 389 G HA3 -0.178 3.783 3.960 0.002 0.000 0.220 389 G C 1.470 176.255 174.900 -0.190 0.000 1.121 389 G CA 1.086 46.068 45.100 -0.198 0.000 0.758 389 G HN 0.452 nan 8.290 nan 0.000 0.559 390 L N -0.437 120.669 121.223 -0.195 0.000 2.109 390 L HA 0.100 4.441 4.340 0.002 0.000 0.207 390 L C 2.854 179.694 176.870 -0.050 0.000 1.086 390 L CA 0.396 55.163 54.840 -0.121 0.000 0.760 390 L CB -0.441 41.536 42.059 -0.137 0.000 0.910 390 L HN 0.186 nan 8.230 nan 0.000 0.437 391 L N -0.279 120.850 121.223 -0.156 0.000 2.056 391 L HA -0.218 4.123 4.340 0.002 0.000 0.207 391 L C 2.724 179.527 176.870 -0.110 0.000 1.078 391 L CA 1.160 55.948 54.840 -0.087 0.000 0.749 391 L CB -0.456 41.440 42.059 -0.271 0.000 0.901 391 L HN 0.390 nan 8.230 nan 0.000 0.433 392 Q N 0.579 120.028 119.800 -0.585 0.000 2.173 392 Q HA -0.291 4.050 4.340 0.002 0.000 0.208 392 Q C 2.199 178.024 176.000 -0.291 0.000 0.989 392 Q CA 1.864 57.086 55.803 -0.969 0.000 0.872 392 Q CB -0.019 28.352 28.738 -0.613 0.000 0.909 392 Q HN 0.394 nan 8.270 nan 0.000 0.420 393 R N -0.826 119.609 120.500 -0.108 0.000 2.154 393 R HA -0.182 4.160 4.340 0.002 0.000 0.248 393 R C 0.859 177.129 176.300 -0.049 0.000 1.155 393 R CA 1.699 57.742 56.100 -0.095 0.000 0.979 393 R CB -0.328 29.872 30.300 -0.167 0.000 0.869 393 R HN 0.481 nan 8.270 nan 0.000 0.452 394 H N -1.397 117.877 119.070 0.339 0.000 2.605 394 H HA 0.167 4.724 4.556 0.002 0.000 0.308 394 H C -0.847 174.900 175.328 0.697 0.000 1.080 394 H CA -0.280 56.096 56.048 0.548 0.000 1.119 394 H CB 0.051 30.246 29.762 0.722 0.000 1.479 394 H HN -0.071 nan 8.280 nan 0.000 0.537 395 F N 0.323 120.431 119.950 0.263 0.000 2.470 395 F HA 0.382 4.911 4.527 0.003 0.000 0.329 395 F C 0.102 176.004 175.800 0.171 0.000 1.072 395 F CA -1.708 56.425 58.000 0.220 0.000 0.989 395 F CB 1.430 40.523 39.000 0.155 0.000 1.193 395 F HN -0.253 nan 8.300 nan 0.000 0.481 396 V N 4.101 124.178 119.914 0.272 0.000 2.328 396 V HA 0.319 4.440 4.120 0.002 0.000 0.278 396 V C -2.232 173.946 176.094 0.139 0.000 1.021 396 V CA -2.135 60.277 62.300 0.188 0.000 0.838 396 V CB 1.002 32.928 31.823 0.172 0.000 0.999 396 V HN 0.515 nan 8.190 nan 0.000 0.447 397 P HA 0.084 nan 4.420 nan 0.000 0.260 397 P C -0.543 176.677 177.300 -0.134 0.000 1.172 397 P CA 0.491 63.583 63.100 -0.013 0.000 0.760 397 P CB 0.314 32.075 31.700 0.101 0.000 0.773 398 Q N 1.914 121.519 119.800 -0.325 0.000 2.375 398 Q HA 0.559 4.900 4.340 0.002 0.000 0.271 398 Q C -1.187 174.547 176.000 -0.444 0.000 1.074 398 Q CA -0.516 55.172 55.803 -0.192 0.000 0.808 398 Q CB 1.844 30.628 28.738 0.076 0.000 1.327 398 Q HN 0.402 nan 8.270 nan 0.000 0.441 399 Y N -0.297 120.077 120.300 0.123 0.000 2.373 399 Y HA 0.380 4.931 4.550 0.002 0.000 0.336 399 Y C -0.045 175.930 175.900 0.125 0.000 0.979 399 Y CA -0.856 57.312 58.100 0.114 0.000 1.080 399 Y CB 2.267 40.775 38.460 0.081 0.000 1.190 399 Y HN 0.460 nan 8.280 nan 0.000 0.446 400 S N 2.419 118.272 115.700 0.256 0.000 2.548 400 S HA 0.262 4.733 4.470 0.002 0.000 0.277 400 S C 0.505 175.218 174.600 0.189 0.000 1.315 400 S CA -0.375 57.953 58.200 0.215 0.000 1.050 400 S CB 0.499 63.801 63.200 0.171 0.000 0.918 400 S HN 0.650 nan 8.310 nan 0.000 0.497 401 L N 3.803 125.134 121.223 0.181 0.000 2.116 401 L HA 0.285 4.627 4.340 0.002 0.000 0.200 401 L C 1.215 178.175 176.870 0.150 0.000 1.084 401 L CA 0.972 55.911 54.840 0.165 0.000 0.766 401 L CB -1.305 40.862 42.059 0.181 0.000 0.930 401 L HN 0.697 nan 8.230 nan 0.000 0.453 402 N N 2.101 120.884 118.700 0.138 0.000 2.276 402 N HA -0.090 4.651 4.740 0.002 0.000 0.279 402 N C -2.279 173.286 175.510 0.090 0.000 1.379 402 N CA -0.668 52.443 53.050 0.101 0.000 0.886 402 N CB 0.240 38.776 38.487 0.081 0.000 1.199 402 N HN -0.019 nan 8.380 nan 0.000 0.493 403 P HA -0.039 nan 4.420 nan 0.000 0.243 403 P C 0.395 177.730 177.300 0.058 0.000 1.134 403 P CA 0.154 63.299 63.100 0.076 0.000 1.109 403 P CB 0.205 31.948 31.700 0.072 0.000 1.140 404 K N 1.952 122.389 120.400 0.062 0.000 2.137 404 K HA -0.045 4.276 4.320 0.002 0.000 0.202 404 K C 1.238 177.868 176.600 0.051 0.000 1.052 404 K CA 1.156 57.473 56.287 0.051 0.000 0.961 404 K CB 0.388 32.921 32.500 0.055 0.000 0.741 404 K HN 0.479 nan 8.250 nan 0.000 0.452 405 E N -0.212 120.024 120.200 0.060 0.000 3.658 405 E HA 0.155 4.506 4.350 0.002 0.000 0.302 405 E C -0.776 175.857 176.600 0.055 0.000 0.845 405 E CA -0.080 56.352 56.400 0.054 0.000 1.239 405 E CB 1.203 30.937 29.700 0.057 0.000 2.708 405 E HN -0.232 nan 8.360 nan 0.000 0.533 406 V N 1.521 121.469 119.914 0.057 0.000 2.445 406 V HA 0.359 4.480 4.120 0.002 0.000 0.283 406 V C 0.030 176.161 176.094 0.061 0.000 1.014 406 V CA -0.361 61.973 62.300 0.056 0.000 0.852 406 V CB 1.149 32.997 31.823 0.042 0.000 1.021 406 V HN 0.616 nan 8.190 nan 0.000 0.435 407 G N 2.581 111.426 108.800 0.075 0.000 3.197 407 G HA2 0.270 4.232 3.960 0.002 0.000 0.257 407 G HA3 0.270 4.232 3.960 0.002 0.000 0.257 407 G C 0.491 175.420 174.900 0.049 0.000 0.835 407 G CA 0.019 45.166 45.100 0.079 0.000 2.001 407 G HN 0.661 nan 8.290 nan 0.000 0.625 408 E N 0.191 120.407 120.200 0.027 0.000 2.475 408 E HA -0.013 4.339 4.350 0.002 0.000 0.205 408 E C 1.596 178.189 176.600 -0.012 0.000 0.822 408 E CA 0.146 56.548 56.400 0.003 0.000 1.240 408 E CB 0.342 30.044 29.700 0.004 0.000 1.222 408 E HN 0.585 nan 8.360 nan 0.000 0.581 409 E N 1.039 121.235 120.200 -0.007 0.000 2.511 409 E HA 0.068 4.420 4.350 0.002 0.000 0.196 409 E C 1.352 177.921 176.600 -0.052 0.000 1.066 409 E CA 0.452 56.840 56.400 -0.019 0.000 0.871 409 E CB 0.309 30.006 29.700 -0.005 0.000 0.863 409 E HN 0.093 nan 8.360 nan 0.000 0.520 410 A N 0.286 123.061 122.820 -0.075 0.000 2.085 410 A HA 0.063 4.385 4.320 0.002 0.000 0.208 410 A C 2.197 179.699 177.584 -0.136 0.000 1.191 410 A CA -0.025 51.908 52.037 -0.174 0.000 0.799 410 A CB 0.210 19.039 19.000 -0.285 0.000 0.877 410 A HN 0.089 nan 8.150 nan 0.000 0.473 411 V N 0.515 120.386 119.914 -0.072 0.000 2.548 411 V HA -0.202 3.920 4.120 0.002 0.000 0.249 411 V C 2.228 178.296 176.094 -0.044 0.000 1.055 411 V CA 2.019 64.287 62.300 -0.053 0.000 1.065 411 V CB -0.723 31.077 31.823 -0.038 0.000 0.681 411 V HN 0.592 nan 8.190 nan 0.000 0.462 412 E N -0.054 120.124 120.200 -0.036 0.000 2.118 412 E HA -0.213 4.138 4.350 0.002 0.000 0.195 412 E C 2.271 178.875 176.600 0.008 0.000 0.992 412 E CA 0.974 57.367 56.400 -0.013 0.000 0.804 412 E CB -0.078 29.618 29.700 -0.006 0.000 0.741 412 E HN 0.431 nan 8.360 nan 0.000 0.458 413 K N 0.397 120.780 120.400 -0.029 0.000 2.103 413 K HA -0.050 4.271 4.320 0.002 0.000 0.204 413 K C 2.107 178.698 176.600 -0.016 0.000 1.052 413 K CA 0.571 56.838 56.287 -0.032 0.000 0.945 413 K CB -0.194 32.245 32.500 -0.102 0.000 0.722 413 K HN 0.063 nan 8.250 nan 0.000 0.443 414 V N 1.650 121.537 119.914 -0.044 0.000 2.913 414 V HA -0.135 3.986 4.120 0.002 0.000 0.260 414 V C 1.979 178.066 176.094 -0.012 0.000 1.098 414 V CA 1.217 63.496 62.300 -0.035 0.000 1.121 414 V CB -0.369 31.427 31.823 -0.046 0.000 0.714 414 V HN 0.218 nan 8.190 nan 0.000 0.487 415 I N -1.774 118.794 120.570 -0.003 0.000 3.645 415 I HA 0.004 4.175 4.170 0.002 0.000 0.300 415 I C 2.315 178.431 176.117 -0.002 0.000 1.260 415 I CA 0.319 61.612 61.300 -0.013 0.000 1.365 415 I CB -0.415 37.566 38.000 -0.032 0.000 1.077 415 I HN 0.316 nan 8.210 nan 0.000 0.439 416 H N 1.570 120.616 119.070 -0.040 0.000 2.299 416 H HA -0.024 4.534 4.556 0.003 0.000 0.302 416 H C 0.031 175.341 175.328 -0.031 0.000 1.078 416 H CA 1.359 57.387 56.048 -0.034 0.000 1.323 416 H CB 0.256 29.997 29.762 -0.035 0.000 1.381 416 H HN 0.164 nan 8.280 nan 0.000 0.498 417 D N 0.312 120.795 120.400 0.138 0.000 2.477 417 D HA 0.151 4.793 4.640 0.002 0.000 0.239 417 D C 1.143 177.456 176.300 0.022 0.000 1.102 417 D CA -0.123 53.916 54.000 0.064 0.000 0.901 417 D CB 1.533 42.357 40.800 0.040 0.000 1.026 417 D HN -0.065 nan 8.370 nan 0.000 0.515 418 V N 2.087 122.005 119.914 0.007 0.000 2.270 418 V HA -0.178 3.944 4.120 0.002 0.000 0.245 418 V C 1.955 178.044 176.094 -0.009 0.000 1.043 418 V CA 1.193 63.488 62.300 -0.007 0.000 1.014 418 V CB -0.285 31.528 31.823 -0.017 0.000 0.645 418 V HN 0.571 nan 8.190 nan 0.000 0.447 419 L N 0.473 121.690 121.223 -0.009 0.000 2.713 419 L HA 0.028 4.370 4.340 0.002 0.000 0.245 419 L C 0.437 177.300 176.870 -0.013 0.000 1.169 419 L CA 0.397 55.230 54.840 -0.011 0.000 0.962 419 L CB -0.451 41.602 42.059 -0.012 0.000 1.161 419 L HN 0.471 nan 8.230 nan 0.000 0.427 420 Q N 0.119 119.913 119.800 -0.011 0.000 2.366 420 Q HA 0.303 4.644 4.340 0.002 0.000 0.356 420 Q C -0.530 175.469 176.000 -0.001 0.000 0.866 420 Q CA -0.046 55.749 55.803 -0.013 0.000 1.109 420 Q CB 0.737 29.466 28.738 -0.015 0.000 1.361 420 Q HN 0.030 nan 8.270 nan 0.000 0.404 421 R N 0.264 120.764 120.500 0.001 0.000 2.924 421 R HA 0.281 4.623 4.340 0.002 0.000 0.233 421 R C -2.874 173.433 176.300 0.011 0.000 1.685 421 R CA -1.318 54.790 56.100 0.014 0.000 1.462 421 R CB 0.802 31.106 30.300 0.006 0.000 1.542 421 R HN 0.188 nan 8.270 nan 0.000 0.667 422 P HA 0.136 nan 4.420 nan 0.000 0.300 422 P C -0.168 177.134 177.300 0.004 0.000 1.294 422 P CA 0.133 63.240 63.100 0.010 0.000 0.757 422 P CB 0.784 32.494 31.700 0.016 0.000 1.377 423 D N -2.973 117.432 120.400 0.009 0.000 3.849 423 D HA 0.286 4.927 4.640 0.002 0.000 0.211 423 D C -0.800 175.439 176.300 -0.101 0.000 1.481 423 D CA 0.007 54.020 54.000 0.022 0.000 1.143 423 D CB -0.198 40.697 40.800 0.158 0.000 1.306 423 D HN 0.303 nan 8.370 nan 0.000 0.569 424 Q N -0.801 119.028 119.800 0.048 0.000 2.371 424 Q HA -0.111 4.230 4.340 0.002 0.000 0.280 424 Q C -1.018 174.893 176.000 -0.148 0.000 1.229 424 Q CA 0.352 56.096 55.803 -0.099 0.000 0.751 424 Q CB -2.695 26.030 28.738 -0.021 0.000 1.143 424 Q HN 0.321 nan 8.270 nan 0.000 0.423 425 F N -0.942 118.902 119.950 -0.176 0.000 2.678 425 F HA 0.395 4.924 4.527 0.003 0.000 0.291 425 F C 1.242 176.978 175.800 -0.108 0.000 1.123 425 F CA -0.134 57.805 58.000 -0.101 0.000 1.395 425 F CB 0.648 39.630 39.000 -0.032 0.000 1.121 425 F HN 0.243 nan 8.300 nan 0.000 0.592 426 V N 0.710 120.632 119.914 0.013 0.000 3.653 426 V HA 0.012 4.133 4.120 0.002 0.000 0.282 426 V C 1.718 177.803 176.094 -0.016 0.000 0.993 426 V CA -0.425 61.877 62.300 0.003 0.000 0.986 426 V CB 0.516 32.327 31.823 -0.019 0.000 1.249 426 V HN 0.006 nan 8.190 nan 0.000 0.423 427 L N 0.444 121.668 121.223 0.000 0.000 1.948 427 L HA -0.149 4.193 4.340 0.002 0.000 0.212 427 L C 2.323 179.180 176.870 -0.022 0.000 1.074 427 L CA 2.248 57.083 54.840 -0.009 0.000 0.753 427 L CB -0.618 41.453 42.059 0.019 0.000 0.888 427 L HN 0.834 nan 8.230 nan 0.000 0.432 428 K N 0.028 120.416 120.400 -0.020 0.000 2.379 428 K HA 0.164 4.485 4.320 0.002 0.000 0.194 428 K C -1.546 175.049 176.600 -0.008 0.000 1.031 428 K CA -0.511 55.766 56.287 -0.016 0.000 1.037 428 K CB -1.318 31.175 32.500 -0.011 0.000 0.824 428 K HN 0.234 nan 8.250 nan 0.000 0.516 429 P HA 0.062 nan 4.420 nan 0.000 0.273 429 P C -0.433 176.883 177.300 0.027 0.000 1.250 429 P CA -0.141 62.966 63.100 0.012 0.000 0.793 429 P CB 0.873 32.559 31.700 -0.024 0.000 1.011 430 Q N -0.311 119.523 119.800 0.057 0.000 2.816 430 Q HA 0.213 4.554 4.340 0.002 0.000 0.220 430 Q C 0.673 176.704 176.000 0.051 0.000 1.143 430 Q CA -0.215 55.617 55.803 0.048 0.000 0.714 430 Q CB -0.704 28.065 28.738 0.051 0.000 4.503 430 Q HN 0.300 nan 8.270 nan 0.000 0.403 431 L N 1.030 122.283 121.223 0.050 0.000 2.456 431 L HA 0.052 4.393 4.340 0.002 0.000 0.246 431 L C 0.182 177.094 176.870 0.070 0.000 1.238 431 L CA 0.579 55.450 54.840 0.051 0.000 0.826 431 L CB -0.369 41.716 42.059 0.043 0.000 1.150 431 L HN 0.632 nan 8.230 nan 0.000 0.514 432 E N 0.013 120.251 120.200 0.063 0.000 2.338 432 E HA 0.253 4.604 4.350 0.002 0.000 0.272 432 E C 0.154 176.794 176.600 0.066 0.000 1.029 432 E CA -0.360 56.083 56.400 0.072 0.000 0.872 432 E CB 0.532 30.264 29.700 0.053 0.000 1.015 432 E HN 0.690 nan 8.360 nan 0.000 0.417 433 G N 1.562 110.408 108.800 0.077 0.000 2.378 433 G HA2 0.448 4.410 3.960 0.002 0.000 0.255 433 G HA3 0.448 4.410 3.960 0.002 0.000 0.255 433 G C -0.078 174.831 174.900 0.016 0.000 1.270 433 G CA 0.023 45.139 45.100 0.027 0.000 0.876 433 G HN 0.551 nan 8.290 nan 0.000 0.521 434 G N -0.083 108.721 108.800 0.007 0.000 2.617 434 G HA2 0.666 4.628 3.960 0.002 0.000 0.305 434 G HA3 0.666 4.628 3.960 0.002 0.000 0.305 434 G C 0.167 175.067 174.900 0.000 0.000 1.436 434 G CA 0.630 45.732 45.100 0.005 0.000 1.036 434 G HN 1.980 nan 8.290 nan 0.000 0.589 435 G N 2.156 110.952 108.800 -0.006 0.000 2.130 435 G HA2 -0.175 3.787 3.960 0.002 0.000 0.222 435 G HA3 -0.175 3.787 3.960 0.002 0.000 0.222 435 G C 0.686 175.578 174.900 -0.013 0.000 1.694 435 G CA 0.691 45.786 45.100 -0.008 0.000 1.432 435 G HN 1.069 nan 8.290 nan 0.000 0.476 436 N N 0.485 119.177 118.700 -0.013 0.000 2.273 436 N HA 0.400 5.141 4.740 0.002 0.000 0.192 436 N C 2.126 177.624 175.510 -0.020 0.000 1.132 436 N CA 0.403 53.442 53.050 -0.017 0.000 0.887 436 N CB 0.328 38.806 38.487 -0.015 0.000 1.048 436 N HN 0.377 nan 8.380 nan 0.000 0.490 437 L N 0.864 122.076 121.223 -0.018 0.000 1.970 437 L HA -0.160 4.182 4.340 0.002 0.000 0.212 437 L C 2.216 179.066 176.870 -0.034 0.000 1.071 437 L CA 1.224 56.049 54.840 -0.024 0.000 0.751 437 L CB -0.422 41.626 42.059 -0.019 0.000 0.889 437 L HN 0.282 nan 8.230 nan 0.000 0.432 438 L N -0.921 120.284 121.223 -0.030 0.000 1.978 438 L HA -0.338 4.003 4.340 0.002 0.000 0.218 438 L C 2.729 179.576 176.870 -0.038 0.000 1.075 438 L CA 2.268 57.088 54.840 -0.034 0.000 0.767 438 L CB -0.347 41.700 42.059 -0.021 0.000 0.890 438 L HN 0.310 nan 8.230 nan 0.000 0.434 439 S N -0.385 115.295 115.700 -0.033 0.000 2.383 439 S HA -0.140 4.331 4.470 0.002 0.000 0.229 439 S C 1.872 176.447 174.600 -0.042 0.000 1.030 439 S CA 1.277 59.455 58.200 -0.036 0.000 1.002 439 S CB -0.547 62.634 63.200 -0.032 0.000 0.829 439 S HN 0.727 nan 8.310 nan 0.000 0.467 440 G N 1.072 109.849 108.800 -0.039 0.000 2.418 440 G HA2 -0.172 3.789 3.960 0.002 0.000 0.217 440 G HA3 -0.172 3.789 3.960 0.002 0.000 0.217 440 G C 1.464 176.336 174.900 -0.046 0.000 1.158 440 G CA 0.703 45.779 45.100 -0.039 0.000 0.771 440 G HN 0.460 nan 8.290 nan 0.000 0.545 441 E N 0.286 120.455 120.200 -0.052 0.000 2.107 441 E HA -0.071 4.280 4.350 0.002 0.000 0.191 441 E C 2.823 179.378 176.600 -0.076 0.000 0.982 441 E CA 1.079 57.446 56.400 -0.054 0.000 0.809 441 E CB -0.527 29.132 29.700 -0.069 0.000 0.756 441 E HN 0.316 nan 8.360 nan 0.000 0.459 442 T N 1.533 116.037 114.554 -0.083 0.000 2.665 442 T HA -0.198 4.153 4.350 0.002 0.000 0.268 442 T C 1.128 175.734 174.700 -0.155 0.000 1.035 442 T CA 0.834 62.865 62.100 -0.115 0.000 1.151 442 T CB -0.168 68.651 68.868 -0.082 0.000 0.862 442 T HN 0.027 nan 8.240 nan 0.000 0.438 457 T N 2.107 116.697 114.554 0.061 0.000 7.327 457 T HA -0.248 4.103 4.350 0.002 0.000 0.293 457 T C 0.874 175.610 174.700 0.060 0.000 2.125 457 T CA 2.367 64.496 62.100 0.048 0.000 3.588 457 T CB -1.213 67.683 68.868 0.045 0.000 1.218 457 T HN 1.806 nan 8.240 nan 0.000 0.688 458 Y N 2.303 122.594 120.300 -0.015 0.000 2.516 458 Y HA 0.282 4.831 4.550 -0.001 0.000 0.291 458 Y C 2.131 178.033 175.900 0.003 0.000 1.131 458 Y CA 1.468 59.554 58.100 -0.023 0.000 1.281 458 Y CB -0.346 38.099 38.460 -0.025 0.000 1.013 458 Y HN 0.390 nan 8.280 nan 0.000 0.554 459 S N 1.335 116.724 115.700 -0.518 0.000 2.399 459 S HA -0.284 4.188 4.470 0.002 0.000 0.231 459 S C 1.782 176.254 174.600 -0.214 0.000 1.022 459 S CA 1.457 59.356 58.200 -0.501 0.000 0.983 459 S CB -0.518 62.506 63.200 -0.292 0.000 0.803 459 S HN 0.733 nan 8.310 nan 0.000 0.480 460 K N 1.228 121.573 120.400 -0.093 0.000 2.217 460 K HA 0.134 4.455 4.320 0.002 0.000 0.202 460 K C 1.339 178.002 176.600 0.105 0.000 1.051 460 K CA 1.102 57.396 56.287 0.011 0.000 0.952 460 K CB -0.374 32.149 32.500 0.039 0.000 0.736 460 K HN 0.282 nan 8.250 nan 0.000 0.453 461 V N 1.179 121.128 119.914 0.057 0.000 3.596 461 V HA 0.140 4.262 4.120 0.002 0.000 0.289 461 V C 2.174 178.370 176.094 0.170 0.000 1.336 461 V CA 0.292 62.660 62.300 0.113 0.000 1.137 461 V CB -0.450 31.214 31.823 -0.266 0.000 0.966 461 V HN 0.370 nan 8.190 nan 0.000 0.428 462 R N 1.008 121.533 120.500 0.042 0.000 2.052 462 R HA -0.114 4.227 4.340 0.002 0.000 0.226 462 R C 1.888 178.259 176.300 0.118 0.000 1.145 462 R CA 2.116 58.239 56.100 0.038 0.000 0.952 462 R CB -0.221 29.975 30.300 -0.173 0.000 0.847 462 R HN 0.657 nan 8.270 nan 0.000 0.431 463 C N -0.571 118.783 119.300 0.090 0.000 2.492 463 C HA 0.458 4.920 4.460 0.002 0.000 0.317 463 C C 0.394 175.443 174.990 0.097 0.000 1.347 463 C CA -0.713 58.358 59.018 0.087 0.000 1.759 463 C CB -0.468 27.294 27.740 0.038 0.000 2.127 463 C HN 0.460 nan 8.230 nan 0.000 0.579 464 E N -1.238 119.053 120.200 0.150 0.000 2.715 464 E HA 0.287 4.639 4.350 0.002 0.000 0.224 464 E C -1.053 175.353 176.600 -0.324 0.000 0.962 464 E CA 0.033 56.412 56.400 -0.035 0.000 1.145 464 E CB 0.870 30.527 29.700 -0.070 0.000 1.083 464 E HN 0.728 nan 8.360 nan 0.000 0.506 465 Y N -1.076 119.286 120.300 0.104 0.000 2.689 465 Y HA 0.578 5.130 4.550 0.004 0.000 0.333 465 Y C -0.637 175.284 175.900 0.036 0.000 1.190 465 Y CA -1.101 57.027 58.100 0.046 0.000 1.063 465 Y CB 2.063 40.539 38.460 0.027 0.000 1.294 465 Y HN -0.335 nan 8.280 nan 0.000 0.466 466 V N 1.091 121.044 119.914 0.066 0.000 2.903 466 V HA 0.172 4.294 4.120 0.002 0.000 0.289 466 V C -1.318 174.743 176.094 -0.054 0.000 1.355 466 V CA -1.073 61.231 62.300 0.006 0.000 0.953 466 V CB 2.100 33.919 31.823 -0.007 0.000 1.102 466 V HN 0.523 nan 8.190 nan 0.000 0.435 467 V N 5.997 125.956 119.914 0.075 0.000 2.450 467 V HA 0.242 4.364 4.120 0.002 0.000 0.281 467 V C 0.240 176.428 176.094 0.157 0.000 1.019 467 V CA 0.672 63.033 62.300 0.101 0.000 1.062 467 V CB 0.786 32.686 31.823 0.129 0.000 0.979 467 V HN 0.815 nan 8.190 nan 0.000 0.477 468 M N 4.508 124.155 119.600 0.078 0.000 2.602 468 M HA 0.505 4.987 4.480 0.002 0.000 0.312 468 M C 0.058 176.422 176.300 0.107 0.000 1.181 468 M CA -0.207 55.145 55.300 0.086 0.000 0.910 468 M CB 2.141 34.733 32.600 -0.013 0.000 1.723 468 M HN 0.570 nan 8.290 nan 0.000 0.459 469 S N 1.920 117.698 115.700 0.130 0.000 2.580 469 S HA 0.326 4.797 4.470 0.002 0.000 0.274 469 S C -0.340 174.269 174.600 0.016 0.000 1.329 469 S CA -0.460 57.795 58.200 0.092 0.000 1.036 469 S CB 0.524 63.795 63.200 0.117 0.000 0.919 469 S HN 0.739 nan 8.310 nan 0.000 0.515 470 R N 4.477 124.964 120.500 -0.021 0.000 2.196 470 R HA 0.362 4.703 4.340 0.002 0.000 0.340 470 R C -0.653 175.547 176.300 -0.167 0.000 1.043 470 R CA -0.417 55.635 56.100 -0.081 0.000 0.883 470 R CB 0.082 30.349 30.300 -0.055 0.000 1.078 470 R HN 0.531 nan 8.270 nan 0.000 0.462 471 I N 3.803 124.165 120.570 -0.346 0.000 2.392 471 I HA 0.106 4.277 4.170 0.002 0.000 0.295 471 I C 0.221 175.964 176.117 -0.625 0.000 0.985 471 I CA -0.482 60.496 61.300 -0.538 0.000 1.221 471 I CB 1.743 39.255 38.000 -0.814 0.000 1.366 471 I HN 0.658 nan 8.210 nan 0.000 0.467 472 Q N 5.232 124.808 119.800 -0.373 0.000 2.664 472 Q HA 0.241 4.582 4.340 0.002 0.000 0.223 472 Q C -1.099 174.813 176.000 -0.147 0.000 1.298 472 Q CA -0.327 55.349 55.803 -0.212 0.000 0.965 472 Q CB -0.080 28.596 28.738 -0.104 0.000 1.510 472 Q HN 0.294 nan 8.270 nan 0.000 0.567 473 F N 1.579 121.534 119.950 0.010 0.000 2.506 473 F HA 0.089 4.618 4.527 0.002 0.000 0.351 473 F C 0.692 176.520 175.800 0.046 0.000 1.136 473 F CA -0.404 57.603 58.000 0.012 0.000 1.298 473 F CB 0.332 39.339 39.000 0.012 0.000 1.145 473 F HN 0.491 nan 8.300 nan 0.000 0.593 474 H N 2.751 121.925 119.070 0.172 0.000 2.800 474 H HA 0.464 5.021 4.556 0.002 0.000 0.291 474 H C -0.880 174.520 175.328 0.119 0.000 1.076 474 H CA -0.972 55.140 56.048 0.107 0.000 1.452 474 H CB 0.304 30.107 29.762 0.069 0.000 1.461 474 H HN 0.407 nan 8.280 nan 0.000 0.488 475 V N 3.542 123.365 119.914 -0.152 0.000 2.644 475 V HA 0.749 4.870 4.120 0.002 0.000 0.295 475 V C -0.037 175.837 176.094 -0.367 0.000 1.053 475 V CA -0.090 62.072 62.300 -0.230 0.000 0.987 475 V CB 1.126 32.923 31.823 -0.044 0.000 1.006 475 V HN 0.973 nan 8.190 nan 0.000 0.472 476 S N 2.196 117.739 115.700 -0.261 0.000 2.685 476 S HA 0.715 5.186 4.470 0.002 0.000 0.282 476 S C -0.371 174.200 174.600 -0.049 0.000 1.159 476 S CA -0.725 57.427 58.200 -0.080 0.000 0.833 476 S CB 1.674 64.846 63.200 -0.047 0.000 1.151 476 S HN 0.920 nan 8.310 nan 0.000 0.485 477 T N 0.510 115.041 114.554 -0.038 0.000 2.902 477 T HA 0.825 5.176 4.350 0.002 0.000 0.283 477 T C 0.030 174.661 174.700 -0.116 0.000 1.009 477 T CA -0.241 61.772 62.100 -0.144 0.000 1.051 477 T CB 1.149 69.782 68.868 -0.392 0.000 0.999 477 T HN 1.287 nan 8.240 nan 0.000 0.474 478 G N 0.859 109.591 108.800 -0.113 0.000 2.716 478 G HA2 0.484 4.445 3.960 0.002 0.000 0.299 478 G HA3 0.484 4.445 3.960 0.002 0.000 0.299 478 G C -0.951 173.927 174.900 -0.035 0.000 1.450 478 G CA -0.784 44.277 45.100 -0.066 0.000 0.968 478 G HN 0.662 nan 8.290 nan 0.000 0.566 479 S N -0.305 115.394 115.700 -0.002 0.000 2.610 479 S HA 0.826 5.297 4.470 0.002 0.000 0.273 479 S C -0.081 174.552 174.600 0.054 0.000 1.274 479 S CA -0.449 57.775 58.200 0.040 0.000 1.023 479 S CB 1.255 64.497 63.200 0.070 0.000 0.962 479 S HN 1.397 nan 8.310 nan 0.000 0.523 480 L N -0.710 120.560 121.223 0.078 0.000 2.518 480 L HA 0.738 5.079 4.340 0.002 0.000 0.257 480 L C -1.375 175.563 176.870 0.113 0.000 0.980 480 L CA -1.134 53.754 54.840 0.080 0.000 0.837 480 L CB 1.199 43.278 42.059 0.033 0.000 1.410 480 L HN 0.469 nan 8.230 nan 0.000 0.410 481 L N 2.267 123.557 121.223 0.112 0.000 2.260 481 L HA 0.888 5.230 4.340 0.002 0.000 0.289 481 L C -0.188 176.710 176.870 0.046 0.000 1.057 481 L CA 0.143 55.060 54.840 0.128 0.000 0.811 481 L CB 0.768 42.931 42.059 0.172 0.000 1.184 481 L HN 0.960 nan 8.230 nan 0.000 0.429 482 A N 4.624 127.476 122.820 0.053 0.000 2.381 482 A HA 0.640 4.962 4.320 0.002 0.000 0.299 482 A C -0.048 177.553 177.584 0.027 0.000 1.049 482 A CA -0.699 51.351 52.037 0.022 0.000 0.715 482 A CB 1.007 20.019 19.000 0.019 0.000 1.222 482 A HN 0.596 nan 8.150 nan 0.000 0.428 483 R N 1.177 121.684 120.500 0.011 0.000 3.184 483 R HA -0.262 4.080 4.340 0.002 0.000 0.242 483 R C 1.250 177.566 176.300 0.026 0.000 0.907 483 R CA 1.603 57.711 56.100 0.014 0.000 0.618 483 R CB -1.915 28.392 30.300 0.013 0.000 1.016 483 R HN 2.489 nan 8.270 nan 0.000 0.469 484 G N -1.131 107.689 108.800 0.033 0.000 2.383 484 G HA2 -0.283 3.679 3.960 0.002 0.000 0.229 484 G HA3 -0.283 3.679 3.960 0.002 0.000 0.229 484 G C -0.039 174.896 174.900 0.057 0.000 1.089 484 G CA 0.408 45.533 45.100 0.042 0.000 0.640 484 G HN 0.486 nan 8.290 nan 0.000 0.510 485 D N 0.590 121.028 120.400 0.064 0.000 2.268 485 D HA 0.519 5.160 4.640 0.002 0.000 0.249 485 D C 0.347 176.722 176.300 0.126 0.000 1.008 485 D CA -0.378 53.672 54.000 0.082 0.000 0.939 485 D CB 2.265 43.104 40.800 0.066 0.000 1.170 485 D HN 0.184 nan 8.370 nan 0.000 0.468 486 V N 1.604 121.624 119.914 0.178 0.000 2.508 486 V HA 0.140 4.261 4.120 0.002 0.000 0.281 486 V C 0.498 176.684 176.094 0.154 0.000 1.041 486 V CA -0.304 62.129 62.300 0.221 0.000 1.016 486 V CB 1.141 33.168 31.823 0.340 0.000 0.984 486 V HN 0.238 nan 8.190 nan 0.000 0.478 487 V N 4.996 124.983 119.914 0.121 0.000 2.769 487 V HA 0.521 4.643 4.120 0.002 0.000 0.312 487 V C -0.239 175.901 176.094 0.078 0.000 1.058 487 V CA -0.615 61.737 62.300 0.086 0.000 0.952 487 V CB 1.910 33.770 31.823 0.061 0.000 1.019 487 V HN 0.957 nan 8.190 nan 0.000 0.445 488 Q N 3.000 122.838 119.800 0.063 0.000 2.292 488 Q HA 0.571 4.913 4.340 0.002 0.000 0.270 488 Q C -1.774 174.238 176.000 0.020 0.000 1.024 488 Q CA -0.618 55.209 55.803 0.040 0.000 0.768 488 Q CB 1.767 30.535 28.738 0.050 0.000 1.250 488 Q HN 0.725 nan 8.270 nan 0.000 0.447 489 L N 3.578 124.798 121.223 -0.006 0.000 2.281 489 L HA 0.366 4.707 4.340 0.002 0.000 0.285 489 L C 0.010 176.859 176.870 -0.035 0.000 1.074 489 L CA -0.464 54.369 54.840 -0.012 0.000 0.817 489 L CB 0.854 42.902 42.059 -0.018 0.000 1.168 489 L HN 0.553 nan 8.230 nan 0.000 0.434 490 E N 5.001 125.198 120.200 -0.005 0.000 2.014 490 E HA 0.180 4.531 4.350 0.002 0.000 0.275 490 E C 0.016 176.626 176.600 0.015 0.000 0.997 490 E CA -0.399 56.007 56.400 0.010 0.000 0.804 490 E CB 0.854 30.599 29.700 0.075 0.000 1.090 490 E HN 0.411 nan 8.360 nan 0.000 0.401 491 R N 2.519 123.014 120.500 -0.008 0.000 3.627 491 R HA -0.204 4.137 4.340 0.002 0.000 0.281 491 R C 0.272 176.574 176.300 0.002 0.000 1.140 491 R CA 1.005 57.113 56.100 0.014 0.000 0.761 491 R CB -1.496 28.837 30.300 0.055 0.000 1.181 491 R HN 0.529 nan 8.270 nan 0.000 0.472 492 N N -0.179 118.513 118.700 -0.015 0.000 2.581 492 N HA 0.059 4.800 4.740 0.002 0.000 0.274 492 N C -0.725 174.768 175.510 -0.028 0.000 1.629 492 N CA -0.464 52.577 53.050 -0.014 0.000 0.884 492 N CB 0.511 38.999 38.487 0.003 0.000 1.423 492 N HN 0.202 nan 8.380 nan 0.000 0.507 493 M N 1.634 121.203 119.600 -0.053 0.000 2.311 493 M HA 0.498 4.979 4.480 0.002 0.000 0.325 493 M C -1.085 175.162 176.300 -0.088 0.000 1.061 493 M CA -0.521 54.745 55.300 -0.057 0.000 0.957 493 M CB 1.505 34.072 32.600 -0.055 0.000 1.646 493 M HN 0.440 nan 8.290 nan 0.000 0.434 494 C N 1.655 120.916 119.300 -0.065 0.000 2.441 494 C HA 0.877 5.339 4.460 0.002 0.000 0.318 494 C C -0.450 174.518 174.990 -0.037 0.000 1.222 494 C CA -0.664 58.311 59.018 -0.072 0.000 1.474 494 C CB 0.967 28.677 27.740 -0.050 0.000 2.125 494 C HN 0.828 nan 8.230 nan 0.000 0.479 495 S N 2.036 117.735 115.700 -0.001 0.000 2.451 495 S HA 0.506 4.977 4.470 0.002 0.000 0.301 495 S C -0.588 174.073 174.600 0.102 0.000 1.116 495 S CA -0.322 57.911 58.200 0.055 0.000 1.093 495 S CB 1.093 64.359 63.200 0.110 0.000 1.017 495 S HN 0.859 nan 8.310 nan 0.000 0.482 496 E N 2.192 122.438 120.200 0.077 0.000 2.149 496 E HA 0.306 4.657 4.350 0.002 0.000 0.255 496 E C -1.099 175.570 176.600 0.115 0.000 0.888 496 E CA -0.372 56.081 56.400 0.089 0.000 0.742 496 E CB 1.170 30.870 29.700 0.001 0.000 1.164 496 E HN 0.330 nan 8.360 nan 0.000 0.422 497 V N 2.679 122.715 119.914 0.202 0.000 2.508 497 V HA 0.300 4.421 4.120 0.002 0.000 0.281 497 V C 0.710 176.871 176.094 0.112 0.000 1.041 497 V CA -0.092 62.282 62.300 0.124 0.000 1.016 497 V CB 1.307 33.107 31.823 -0.038 0.000 0.984 497 V HN 0.705 nan 8.190 nan 0.000 0.478 498 G N 6.034 114.852 108.800 0.030 0.000 2.671 498 G HA2 0.542 4.504 3.960 0.002 0.000 0.318 498 G HA3 0.542 4.504 3.960 0.002 0.000 0.318 498 G C -0.513 174.274 174.900 -0.189 0.000 1.250 498 G CA -0.505 44.526 45.100 -0.115 0.000 1.028 498 G HN 0.490 nan 8.290 nan 0.000 0.501 499 I N 3.106 123.670 120.570 -0.009 0.000 2.379 499 I HA 0.240 4.411 4.170 0.002 0.000 0.290 499 I C -0.120 175.985 176.117 -0.021 0.000 1.063 499 I CA -0.741 60.626 61.300 0.111 0.000 1.351 499 I CB 0.195 38.360 38.000 0.275 0.000 1.410 499 I HN 0.221 nan 8.210 nan 0.000 0.505 500 F N 4.274 124.294 119.950 0.117 0.000 2.429 500 F HA 0.531 5.059 4.527 0.002 0.000 0.348 500 F C 1.148 176.951 175.800 0.004 0.000 1.109 500 F CA -0.047 57.970 58.000 0.028 0.000 1.232 500 F CB 1.004 39.973 39.000 -0.051 0.000 1.157 500 F HN 0.478 nan 8.300 nan 0.000 0.564 501 G N 0.659 109.615 108.800 0.260 0.000 2.574 501 G HA2 0.669 4.631 3.960 0.002 0.000 0.299 501 G HA3 0.669 4.631 3.960 0.002 0.000 0.299 501 G C -1.694 173.247 174.900 0.069 0.000 1.298 501 G CA -0.907 44.297 45.100 0.173 0.000 0.952 501 G HN 0.720 nan 8.290 nan 0.000 0.477 502 V N -1.100 118.839 119.914 0.042 0.000 2.823 502 V HA 0.885 5.006 4.120 0.002 0.000 0.312 502 V C -0.578 175.588 176.094 0.121 0.000 1.072 502 V CA -1.127 61.185 62.300 0.021 0.000 0.937 502 V CB 1.664 33.533 31.823 0.077 0.000 1.013 502 V HN 0.925 nan 8.190 nan 0.000 0.430 503 I N 3.215 123.788 120.570 0.006 0.000 2.752 503 I HA 0.695 4.866 4.170 0.002 0.000 0.295 503 I C -2.203 173.732 176.117 -0.303 0.000 1.219 503 I CA -0.978 60.277 61.300 -0.076 0.000 1.030 503 I CB 2.249 40.203 38.000 -0.076 0.000 1.259 503 I HN 0.800 nan 8.210 nan 0.000 0.423 504 L N 7.214 127.995 121.223 -0.737 0.000 2.404 504 L HA 0.704 5.045 4.340 0.002 0.000 0.272 504 L C -0.934 175.721 176.870 -0.358 0.000 0.980 504 L CA 0.068 54.518 54.840 -0.651 0.000 0.836 504 L CB 1.520 42.865 42.059 -1.190 0.000 1.238 504 L HN 0.670 nan 8.230 nan 0.000 0.408 505 S N 3.427 119.059 115.700 -0.113 0.000 2.667 505 S HA 1.059 5.531 4.470 0.002 0.000 0.292 505 S C -0.464 174.145 174.600 0.016 0.000 1.126 505 S CA -0.165 58.020 58.200 -0.025 0.000 0.881 505 S CB 1.771 65.010 63.200 0.066 0.000 1.132 505 S HN 1.087 nan 8.310 nan 0.000 0.492 506 A N 0.552 123.393 122.820 0.035 0.000 2.548 506 A HA 0.976 5.298 4.320 0.002 0.000 0.262 506 A C 0.117 177.751 177.584 0.084 0.000 1.271 506 A CA -0.665 51.407 52.037 0.058 0.000 0.839 506 A CB 0.212 19.231 19.000 0.033 0.000 1.381 506 A HN 1.820 nan 8.150 nan 0.000 0.468 507 A N -0.337 122.540 122.820 0.096 0.000 2.445 507 A HA 0.396 4.718 4.320 0.002 0.000 0.242 507 A C 0.874 178.499 177.584 0.068 0.000 1.075 507 A CA 0.294 52.398 52.037 0.112 0.000 0.777 507 A CB -0.098 18.980 19.000 0.130 0.000 1.013 507 A HN 0.757 nan 8.150 nan 0.000 0.493 508 K N 1.693 122.126 120.400 0.055 0.000 2.113 508 K HA -0.168 4.154 4.320 0.002 0.000 0.208 508 K C 1.508 178.126 176.600 0.029 0.000 1.047 508 K CA 1.806 58.112 56.287 0.031 0.000 0.928 508 K CB -0.062 32.443 32.500 0.008 0.000 0.716 508 K HN 0.781 nan 8.250 nan 0.000 0.446 509 G N 0.591 109.410 108.800 0.032 0.000 3.337 509 G HA2 0.016 3.977 3.960 0.002 0.000 0.246 509 G HA3 0.016 3.977 3.960 0.002 0.000 0.246 509 G C 0.243 175.157 174.900 0.023 0.000 1.131 509 G CA -0.158 44.958 45.100 0.026 0.000 0.773 509 G HN 0.287 nan 8.290 nan 0.000 0.544 510 S N -0.595 115.121 115.700 0.026 0.000 2.666 510 S HA 0.644 5.115 4.470 0.002 0.000 0.279 510 S C 0.337 174.946 174.600 0.016 0.000 1.149 510 S CA -0.351 57.861 58.200 0.019 0.000 1.020 510 S CB 1.689 64.900 63.200 0.019 0.000 1.127 510 S HN -0.034 nan 8.310 nan 0.000 0.537 511 S N 0.168 115.875 115.700 0.011 0.000 2.598 511 S HA 0.235 4.706 4.470 0.002 0.000 0.209 511 S C 0.250 174.855 174.600 0.009 0.000 1.029 511 S CA -0.580 57.627 58.200 0.011 0.000 1.172 511 S CB 0.448 63.654 63.200 0.010 0.000 1.427 511 S HN 0.528 nan 8.310 nan 0.000 0.418 512 V N 0.440 120.358 119.914 0.007 0.000 3.573 512 V HA 0.298 4.419 4.120 0.002 0.000 0.270 512 V C 1.377 177.476 176.094 0.008 0.000 1.221 512 V CA 1.147 63.449 62.300 0.003 0.000 1.163 512 V CB -0.644 31.178 31.823 -0.002 0.000 0.847 512 V HN 0.662 nan 8.190 nan 0.000 0.468 513 G N -0.967 107.840 108.800 0.012 0.000 2.896 513 G HA2 0.323 4.284 3.960 0.002 0.000 0.247 513 G HA3 0.323 4.284 3.960 0.002 0.000 0.247 513 G C -0.585 174.331 174.900 0.027 0.000 1.187 513 G CA -0.240 44.872 45.100 0.020 0.000 0.837 513 G HN -0.038 nan 8.290 nan 0.000 0.559 514 T N 2.527 117.103 114.554 0.036 0.000 2.709 514 T HA 0.068 4.420 4.350 0.002 0.000 0.269 514 T C 0.408 175.127 174.700 0.031 0.000 1.008 514 T CA 1.006 63.129 62.100 0.039 0.000 1.194 514 T CB -0.437 68.461 68.868 0.050 0.000 0.986 514 T HN 0.577 nan 8.240 nan 0.000 0.508 515 N N 2.367 121.083 118.700 0.027 0.000 2.725 515 N HA -0.224 4.518 4.740 0.002 0.000 0.251 515 N C 1.128 176.650 175.510 0.020 0.000 1.031 515 N CA 1.061 54.124 53.050 0.022 0.000 0.720 515 N CB -1.327 37.173 38.487 0.023 0.000 0.930 515 N HN 1.228 nan 8.380 nan 0.000 0.543 516 G N -0.864 107.948 108.800 0.019 0.000 2.244 516 G HA2 -0.372 3.590 3.960 0.002 0.000 0.274 516 G HA3 -0.372 3.590 3.960 0.002 0.000 0.274 516 G C 0.264 175.175 174.900 0.019 0.000 1.002 516 G CA 1.101 46.211 45.100 0.017 0.000 0.740 516 G HN 0.784 nan 8.290 nan 0.000 0.516 517 S N -0.485 115.228 115.700 0.022 0.000 2.601 517 S HA 0.525 4.997 4.470 0.002 0.000 0.271 517 S C 1.903 176.517 174.600 0.022 0.000 1.305 517 S CA 0.657 58.872 58.200 0.025 0.000 1.022 517 S CB 0.879 64.097 63.200 0.030 0.000 0.940 517 S HN 1.127 nan 8.310 nan 0.000 0.525 518 S N 2.110 117.825 115.700 0.025 0.000 2.507 518 S HA 0.018 4.490 4.470 0.002 0.000 0.235 518 S C 0.392 175.001 174.600 0.014 0.000 0.988 518 S CA 0.064 58.279 58.200 0.024 0.000 0.944 518 S CB -0.361 62.860 63.200 0.035 0.000 0.762 518 S HN 0.459 nan 8.310 nan 0.000 0.526 519 V N 2.599 122.521 119.914 0.013 0.000 2.328 519 V HA 0.313 4.435 4.120 0.002 0.000 0.278 519 V C 0.993 177.074 176.094 -0.022 0.000 1.021 519 V CA -0.535 61.759 62.300 -0.009 0.000 0.838 519 V CB 1.034 32.870 31.823 0.022 0.000 0.999 519 V HN 0.319 nan 8.190 nan 0.000 0.447 520 L N 4.729 125.898 121.223 -0.089 0.000 1.988 520 L HA 0.045 4.386 4.340 0.002 0.000 0.207 520 L C 0.626 177.522 176.870 0.044 0.000 1.071 520 L CA 1.837 56.642 54.840 -0.058 0.000 0.744 520 L CB -0.122 41.855 42.059 -0.137 0.000 0.893 520 L HN 0.718 nan 8.230 nan 0.000 0.433 521 F N -2.205 117.764 119.950 0.032 0.000 2.588 521 F HA 0.616 5.145 4.527 0.002 0.000 0.310 521 F C -0.811 175.009 175.800 0.035 0.000 1.082 521 F CA -1.586 56.431 58.000 0.029 0.000 0.929 521 F CB 1.037 40.045 39.000 0.012 0.000 1.254 521 F HN -0.236 nan 8.300 nan 0.000 0.455 522 N N 1.500 120.379 118.700 0.299 0.000 2.594 522 N HA 0.480 5.222 4.740 0.002 0.000 0.280 522 N C -1.885 173.756 175.510 0.218 0.000 1.156 522 N CA -0.191 52.996 53.050 0.227 0.000 0.831 522 N CB 1.718 40.293 38.487 0.147 0.000 1.379 522 N HN 1.021 nan 8.380 nan 0.000 0.536 523 T N 0.282 114.969 114.554 0.222 0.000 2.956 523 T HA 0.372 4.723 4.350 0.002 0.000 0.312 523 T C -0.211 174.613 174.700 0.205 0.000 1.151 523 T CA -0.804 61.413 62.100 0.196 0.000 1.024 523 T CB 0.547 69.499 68.868 0.140 0.000 1.140 523 T HN 0.265 nan 8.240 nan 0.000 0.473 524 F N 2.757 122.768 119.950 0.102 0.000 2.579 524 F HA 0.318 4.846 4.527 0.002 0.000 0.397 524 F C 0.623 176.490 175.800 0.110 0.000 1.027 524 F CA 0.114 58.178 58.000 0.106 0.000 1.217 524 F CB 0.109 39.140 39.000 0.052 0.000 0.986 524 F HN 0.870 nan 8.300 nan 0.000 0.551 525 A N 5.924 128.425 122.820 -0.531 0.000 2.985 525 A HA 0.629 4.951 4.320 0.002 0.000 0.303 525 A C 0.747 178.000 177.584 -0.551 0.000 1.048 525 A CA 0.157 51.921 52.037 -0.454 0.000 1.016 525 A CB -0.830 18.074 19.000 -0.160 0.000 1.118 525 A HN 2.086 nan 8.150 nan 0.000 0.529 526 G N -0.234 107.755 108.800 -1.351 0.000 2.632 526 G HA2 0.116 4.077 3.960 0.002 0.000 0.224 526 G HA3 0.116 4.077 3.960 0.002 0.000 0.224 526 G C -0.431 174.592 174.900 0.205 0.000 1.341 526 G CA 0.302 45.151 45.100 -0.419 0.000 0.880 526 G HN 2.158 nan 8.290 nan 0.000 0.566 527 Y N -2.709 117.775 120.300 0.307 0.000 2.641 527 Y HA 0.796 5.347 4.550 0.002 0.000 0.333 527 Y C -0.450 175.538 175.900 0.147 0.000 1.174 527 Y CA -0.210 57.997 58.100 0.179 0.000 1.057 527 Y CB 1.314 39.950 38.460 0.292 0.000 1.322 527 Y HN 1.370 nan 8.280 nan 0.000 0.457 528 T N 1.544 116.003 114.554 -0.158 0.000 2.864 528 T HA 0.766 5.117 4.350 0.002 0.000 0.299 528 T C -2.125 172.592 174.700 0.029 0.000 1.166 528 T CA -0.526 61.474 62.100 -0.166 0.000 1.007 528 T CB 1.660 70.512 68.868 -0.027 0.000 1.219 528 T HN 0.781 nan 8.240 nan 0.000 0.506 529 V N 2.909 122.829 119.914 0.009 0.000 2.789 529 V HA 0.671 4.792 4.120 0.002 0.000 0.311 529 V C -0.502 175.559 176.094 -0.054 0.000 1.073 529 V CA -0.905 61.419 62.300 0.040 0.000 0.921 529 V CB 2.138 34.028 31.823 0.110 0.000 1.009 529 V HN 0.791 nan 8.190 nan 0.000 0.426 530 R N 1.763 122.237 120.500 -0.043 0.000 2.513 530 R HA 0.759 5.101 4.340 0.002 0.000 0.301 530 R C -1.101 175.171 176.300 -0.046 0.000 0.968 530 R CA -0.357 55.692 56.100 -0.086 0.000 0.872 530 R CB 2.229 32.477 30.300 -0.088 0.000 1.177 530 R HN 0.762 nan 8.270 nan 0.000 0.444 531 S N 2.565 118.230 115.700 -0.058 0.000 2.521 531 S HA 0.558 5.029 4.470 0.002 0.000 0.295 531 S C -1.168 173.407 174.600 -0.042 0.000 1.098 531 S CA -0.913 57.264 58.200 -0.038 0.000 0.999 531 S CB 1.852 65.033 63.200 -0.031 0.000 1.034 531 S HN 0.652 nan 8.310 nan 0.000 0.483 532 K N 0.586 120.966 120.400 -0.033 0.000 2.579 532 K HA 0.625 4.947 4.320 0.002 0.000 0.284 532 K C -3.620 172.967 176.600 -0.021 0.000 0.990 532 K CA -2.156 54.115 56.287 -0.026 0.000 0.880 532 K CB 0.736 33.222 32.500 -0.024 0.000 1.488 532 K HN 0.194 nan 8.250 nan 0.000 0.425 533 P HA 0.035 nan 4.420 nan 0.000 0.272 533 P C 0.131 177.428 177.300 -0.005 0.000 1.223 533 P CA -0.113 62.982 63.100 -0.009 0.000 0.784 533 P CB 0.888 32.588 31.700 -0.000 0.000 0.923 534 A N 1.985 124.804 122.820 -0.002 0.000 1.940 534 A HA -0.213 4.108 4.320 0.002 0.000 0.219 534 A C 1.576 179.171 177.584 0.018 0.000 1.176 534 A CA 1.883 53.926 52.037 0.011 0.000 0.631 534 A CB -1.528 17.482 19.000 0.017 0.000 0.814 534 A HN 0.481 nan 8.150 nan 0.000 0.446 535 D N -0.588 119.821 120.400 0.015 0.000 2.357 535 D HA 0.224 4.865 4.640 0.002 0.000 0.216 535 D C 1.030 177.340 176.300 0.017 0.000 0.973 535 D CA 1.381 55.391 54.000 0.017 0.000 0.912 535 D CB -0.375 40.434 40.800 0.015 0.000 0.900 535 D HN 0.907 nan 8.370 nan 0.000 0.501 546 A N 2.633 125.444 122.820 -0.015 0.000 2.468 546 A HA 1.113 5.434 4.320 0.002 0.000 0.270 546 A C -0.110 177.434 177.584 -0.067 0.000 1.217 546 A CA -0.256 51.760 52.037 -0.036 0.000 0.908 546 A CB 2.013 20.993 19.000 -0.033 0.000 1.423 546 A HN 2.055 nan 8.150 nan 0.000 0.459 547 A N -0.662 122.097 122.820 -0.102 0.000 2.517 547 A HA 0.614 4.935 4.320 0.002 0.000 0.297 547 A C -1.019 176.447 177.584 -0.196 0.000 1.050 547 A CA -0.453 51.503 52.037 -0.135 0.000 0.694 547 A CB 0.548 19.496 19.000 -0.086 0.000 1.277 547 A HN 0.765 nan 8.150 nan 0.000 0.400 548 L N 1.602 122.663 121.223 -0.270 0.000 2.436 548 L HA 0.452 4.793 4.340 0.002 0.000 0.265 548 L C 0.012 176.786 176.870 -0.160 0.000 1.168 548 L CA 0.010 54.661 54.840 -0.314 0.000 0.815 548 L CB 0.656 42.475 42.059 -0.400 0.000 1.109 548 L HN 0.727 nan 8.230 nan 0.000 0.462 549 D N -0.515 119.826 120.400 -0.099 0.000 2.579 549 D HA 0.455 5.096 4.640 0.002 0.000 0.257 549 D C -1.067 175.294 176.300 0.100 0.000 1.176 549 D CA -0.263 53.769 54.000 0.053 0.000 0.914 549 D CB 2.397 43.208 40.800 0.018 0.000 1.431 549 D HN 0.398 nan 8.370 nan 0.000 0.454 550 S N -0.100 115.737 115.700 0.228 0.000 2.795 550 S HA 0.832 5.303 4.470 0.002 0.000 0.308 550 S C -1.548 173.141 174.600 0.149 0.000 1.098 550 S CA -0.412 57.921 58.200 0.221 0.000 0.934 550 S CB 0.731 64.149 63.200 0.364 0.000 1.300 550 S HN 0.261 nan 8.310 nan 0.000 0.566 551 L N 1.091 122.388 121.223 0.122 0.000 2.431 551 L HA 0.795 5.136 4.340 0.002 0.000 0.266 551 L C -0.556 176.197 176.870 -0.195 0.000 0.978 551 L CA -0.371 54.396 54.840 -0.121 0.000 0.822 551 L CB 1.437 43.262 42.059 -0.390 0.000 1.310 551 L HN 0.799 nan 8.230 nan 0.000 0.409 552 A N 3.474 126.161 122.820 -0.221 0.000 2.318 552 A HA 0.763 5.084 4.320 0.002 0.000 0.324 552 A C -1.030 176.469 177.584 -0.142 0.000 1.170 552 A CA -0.520 51.416 52.037 -0.168 0.000 0.810 552 A CB 1.182 20.081 19.000 -0.167 0.000 1.198 552 A HN 0.386 nan 8.150 nan 0.000 0.484 553 V N 4.185 124.026 119.914 -0.122 0.000 2.304 553 V HA 0.191 4.312 4.120 0.002 0.000 0.269 553 V C 0.185 176.272 176.094 -0.010 0.000 1.036 553 V CA -0.439 61.805 62.300 -0.093 0.000 0.840 553 V CB 0.890 32.638 31.823 -0.126 0.000 1.036 553 V HN 0.640 nan 8.190 nan 0.000 0.466 554 V N 9.335 129.265 119.914 0.027 0.000 2.614 554 V HA 0.286 4.408 4.120 0.002 0.000 0.291 554 V C -1.554 174.586 176.094 0.077 0.000 1.049 554 V CA -0.755 61.569 62.300 0.041 0.000 1.038 554 V CB 1.530 33.374 31.823 0.036 0.000 0.980 554 V HN 0.726 nan 8.190 nan 0.000 0.481 555 P HA 0.000 nan 4.420 nan 0.000 0.216 555 P CA 0.000 63.138 63.100 0.062 0.000 0.800 555 P CB 0.000 31.727 31.700 0.045 0.000 0.726