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 1clk_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYQPTPEDKF TFGLWTVGWQ GRDPFGDATR GALDPAESVR RLAELGAHGV DATA SEQUENCE TFHDDDLIPF GATDSERAEH IKRFRQALDE TGMKVPMATT NLFTHPVFKD DATA SEQUENCE GGFTANDRDV RRYALRKTIR NIDLAVELGA QTYVAWGGRE GAESGAAKDV DATA SEQUENCE RVALDRMKEA FDLLGEYVTS QGYDTPFAIE PKPNEPRGDI LLPTIGHALA DATA SEQUENCE FIDGLERPEL YGVNPEVGHE QMAGLNFPHG IAQALWAGKL FHIDLNGQSG DATA SEQUENCE IKYDQDLRFG PGDLRAAFWL VDLLESAGYE GPRHFDFKPP RTEDFDGVWA DATA SEQUENCE SAAGCMRNYL ILKERAAAFR ADPEVQEALR AARLDELAQP TAGDGLQALL DATA SEQUENCE PDRSAFEDFD PDAAAARGMA FERLDQLAMD HLLGARG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.331 174.600 -0.448 0.000 1.055 1 S CA 0.000 57.986 58.200 -0.356 0.000 1.107 1 S CB 0.000 63.144 63.200 -0.093 0.000 0.593 2 Y N 1.873 122.212 120.300 0.065 0.000 2.854 2 Y HA 0.542 5.102 4.550 0.015 0.000 0.330 2 Y C 0.161 176.119 175.900 0.098 0.000 1.037 2 Y CA -0.479 57.675 58.100 0.091 0.000 1.263 2 Y CB 0.893 39.412 38.460 0.099 0.000 1.120 2 Y HN 0.541 nan 8.280 nan 0.000 0.532 3 Q N 5.315 125.225 119.800 0.184 0.000 2.278 3 Q HA 0.461 4.810 4.340 0.014 0.000 0.257 3 Q C -2.680 173.440 176.000 0.200 0.000 0.928 3 Q CA -2.164 53.735 55.803 0.159 0.000 0.932 3 Q CB 1.374 30.170 28.738 0.097 0.000 1.221 3 Q HN 0.268 nan 8.270 nan 0.000 0.434 4 P HA 0.240 nan 4.420 nan 0.000 0.284 4 P C -1.274 176.158 177.300 0.220 0.000 1.253 4 P CA -0.312 62.977 63.100 0.316 0.000 0.800 4 P CB 1.438 33.381 31.700 0.404 0.000 0.961 5 T N -1.598 113.068 114.554 0.187 0.000 2.903 5 T HA 0.418 4.776 4.350 0.014 0.000 0.299 5 T C -2.341 172.427 174.700 0.113 0.000 1.093 5 T CA -2.213 59.961 62.100 0.123 0.000 1.002 5 T CB 1.303 70.219 68.868 0.079 0.000 1.127 5 T HN -0.027 nan 8.240 nan 0.000 0.488 6 P HA -0.143 nan 4.420 nan 0.000 0.218 6 P C 1.330 178.727 177.300 0.162 0.000 1.146 6 P CA 1.029 64.235 63.100 0.177 0.000 0.820 6 P CB 0.082 31.852 31.700 0.117 0.000 0.778 7 E N -0.627 119.602 120.200 0.049 0.000 2.265 7 E HA -0.153 4.205 4.350 0.014 0.000 0.196 7 E C 1.196 177.696 176.600 -0.167 0.000 0.996 7 E CA 0.888 57.269 56.400 -0.031 0.000 0.832 7 E CB -0.649 29.038 29.700 -0.021 0.000 0.756 7 E HN 0.398 nan 8.360 nan 0.000 0.491 8 D N 0.540 120.801 120.400 -0.231 0.000 2.348 8 D HA -0.063 4.586 4.640 0.014 0.000 0.216 8 D C 0.449 176.222 176.300 -0.878 0.000 0.970 8 D CA 0.389 54.053 54.000 -0.560 0.000 0.889 8 D CB 0.080 40.487 40.800 -0.654 0.000 0.912 8 D HN -0.017 nan 8.370 nan 0.000 0.524 9 K N -0.799 119.235 120.400 -0.610 0.000 3.192 9 K HA -0.181 4.148 4.320 0.014 0.000 0.278 9 K C -0.925 175.409 176.600 -0.443 0.000 1.164 9 K CA 0.121 56.005 56.287 -0.673 0.000 0.816 9 K CB -1.769 30.336 32.500 -0.658 0.000 1.256 9 K HN 0.034 nan 8.250 nan 0.000 0.497 10 F N 0.826 120.753 119.950 -0.038 0.000 2.424 10 F HA 0.292 4.827 4.527 0.014 0.000 0.356 10 F C 1.369 177.261 175.800 0.154 0.000 1.110 10 F CA -0.310 57.703 58.000 0.023 0.000 1.161 10 F CB 0.851 39.995 39.000 0.240 0.000 1.115 10 F HN 0.083 nan 8.300 nan 0.000 0.507 11 T N 0.282 114.954 114.554 0.197 0.000 2.924 11 T HA 0.829 5.188 4.350 0.014 0.000 0.291 11 T C -1.005 173.757 174.700 0.104 0.000 1.045 11 T CA -0.752 61.539 62.100 0.319 0.000 1.015 11 T CB 1.670 70.753 68.868 0.359 0.000 1.103 11 T HN 0.156 nan 8.240 nan 0.000 0.496 12 F N -0.319 119.815 119.950 0.308 0.000 2.588 12 F HA 0.680 5.215 4.527 0.014 0.000 0.310 12 F C 0.769 176.617 175.800 0.079 0.000 1.082 12 F CA -0.817 57.256 58.000 0.121 0.000 0.929 12 F CB 2.285 41.385 39.000 0.165 0.000 1.254 12 F HN 1.038 nan 8.300 nan 0.000 0.455 13 G N 1.930 110.638 108.800 -0.153 0.000 2.448 13 G HA2 0.421 4.389 3.960 0.014 0.000 0.285 13 G HA3 0.421 4.389 3.960 0.014 0.000 0.285 13 G C 0.716 175.408 174.900 -0.347 0.000 1.176 13 G CA -0.586 44.116 45.100 -0.664 0.000 0.852 13 G HN 0.788 nan 8.290 nan 0.000 0.530 14 L N 0.425 121.730 121.223 0.138 0.000 2.131 14 L HA -0.074 4.274 4.340 0.014 0.000 0.210 14 L C 2.508 179.525 176.870 0.244 0.000 1.092 14 L CA 1.380 56.374 54.840 0.258 0.000 0.759 14 L CB -0.264 42.011 42.059 0.361 0.000 0.903 14 L HN 0.935 nan 8.230 nan 0.000 0.435 15 W N 0.033 121.505 121.300 0.288 0.000 2.699 15 W HA -0.065 4.602 4.660 0.011 0.000 0.249 15 W C 2.199 178.821 176.519 0.171 0.000 1.280 15 W CA 0.868 58.359 57.345 0.242 0.000 1.345 15 W CB -1.165 28.463 29.460 0.280 0.000 1.128 15 W HN 0.059 nan 8.180 nan 0.000 0.642 16 T N -0.208 114.092 114.554 -0.424 0.000 2.739 16 T HA -0.193 4.165 4.350 0.014 0.000 0.246 16 T C 1.853 176.399 174.700 -0.256 0.000 1.058 16 T CA 2.117 63.984 62.100 -0.389 0.000 1.184 16 T CB -1.231 67.433 68.868 -0.340 0.000 0.887 16 T HN 0.324 nan 8.240 nan 0.000 0.408 17 V N 0.038 119.847 119.914 -0.174 0.000 3.078 17 V HA 0.305 4.433 4.120 0.014 0.000 0.265 17 V C 2.361 178.386 176.094 -0.116 0.000 1.122 17 V CA 1.314 63.471 62.300 -0.239 0.000 1.141 17 V CB -1.533 30.093 31.823 -0.329 0.000 0.735 17 V HN 0.664 nan 8.190 nan 0.000 0.498 18 G N -1.270 107.549 108.800 0.032 0.000 3.189 18 G HA2 0.016 3.984 3.960 0.014 0.000 0.225 18 G HA3 0.016 3.984 3.960 0.014 0.000 0.225 18 G C 0.119 175.143 174.900 0.206 0.000 1.159 18 G CA -0.440 44.740 45.100 0.134 0.000 0.763 18 G HN 0.605 nan 8.290 nan 0.000 0.549 19 W N 1.782 123.073 121.300 -0.016 0.000 2.308 19 W HA 0.284 4.955 4.660 0.017 0.000 0.324 19 W C 1.023 177.532 176.519 -0.015 0.000 1.387 19 W CA -0.608 56.739 57.345 0.003 0.000 1.250 19 W CB 0.709 30.142 29.460 -0.046 0.000 1.257 19 W HN 0.155 nan 8.180 nan 0.000 0.554 20 Q N 4.107 123.669 119.800 -0.396 0.000 2.451 20 Q HA 0.117 4.465 4.340 0.014 0.000 0.206 20 Q C 1.605 177.084 176.000 -0.868 0.000 0.947 20 Q CA 0.828 56.347 55.803 -0.473 0.000 0.937 20 Q CB 0.158 28.756 28.738 -0.232 0.000 1.025 20 Q HN 0.998 nan 8.270 nan 0.000 0.511 21 G N 1.545 109.198 108.800 -1.911 0.000 2.141 21 G HA2 -0.275 3.694 3.960 0.014 0.000 0.231 21 G HA3 -0.275 3.694 3.960 0.014 0.000 0.231 21 G C -0.152 174.228 174.900 -0.866 0.000 0.984 21 G CA -0.348 43.606 45.100 -1.909 0.000 0.660 21 G HN 0.198 nan 8.290 nan 0.000 0.525 22 R N 1.172 121.367 120.500 -0.509 0.000 2.401 22 R HA 0.495 4.843 4.340 0.014 0.000 0.299 22 R C 0.084 176.495 176.300 0.185 0.000 1.064 22 R CA 0.573 56.619 56.100 -0.089 0.000 1.000 22 R CB 0.491 30.783 30.300 -0.014 0.000 0.973 22 R HN 0.561 nan 8.270 nan 0.000 0.438 23 D N 2.637 123.125 120.400 0.146 0.000 2.566 23 D HA 0.258 4.906 4.640 0.014 0.000 0.254 23 D C -1.971 174.354 176.300 0.042 0.000 1.090 23 D CA -1.965 52.154 54.000 0.198 0.000 1.034 23 D CB 0.671 41.622 40.800 0.251 0.000 1.434 23 D HN 0.114 nan 8.370 nan 0.000 0.509 24 P HA -0.082 nan 4.420 nan 0.000 0.220 24 P C 0.219 177.175 177.300 -0.574 0.000 1.144 24 P CA 1.113 64.006 63.100 -0.344 0.000 0.800 24 P CB -0.051 31.361 31.700 -0.479 0.000 0.772 25 F N -0.930 119.009 119.950 -0.018 0.000 2.735 25 F HA 0.516 5.049 4.527 0.009 0.000 0.308 25 F C 1.303 177.089 175.800 -0.024 0.000 1.112 25 F CA -0.246 57.738 58.000 -0.026 0.000 1.235 25 F CB 0.832 39.807 39.000 -0.041 0.000 1.027 25 F HN -0.102 nan 8.300 nan 0.000 0.528 26 G N -0.932 107.919 108.800 0.086 0.000 2.623 26 G HA2 0.423 4.392 3.960 0.014 0.000 0.290 26 G HA3 0.423 4.392 3.960 0.014 0.000 0.290 26 G C -1.915 172.979 174.900 -0.010 0.000 1.437 26 G CA -0.670 44.453 45.100 0.039 0.000 0.798 26 G HN -0.208 nan 8.290 nan 0.000 0.488 27 D N 0.035 120.414 120.400 -0.035 0.000 2.332 27 D HA 0.584 5.232 4.640 0.014 0.000 0.252 27 D C 0.914 177.145 176.300 -0.116 0.000 1.050 27 D CA 0.176 54.138 54.000 -0.062 0.000 0.970 27 D CB 1.718 42.487 40.800 -0.051 0.000 1.141 27 D HN 0.633 nan 8.370 nan 0.000 0.485 28 A N 0.045 122.780 122.820 -0.142 0.000 2.555 28 A HA 0.252 4.580 4.320 0.014 0.000 0.233 28 A C 1.054 178.514 177.584 -0.206 0.000 1.060 28 A CA 0.532 52.436 52.037 -0.222 0.000 0.759 28 A CB -0.064 18.826 19.000 -0.184 0.000 0.995 28 A HN 0.637 nan 8.150 nan 0.000 0.506 29 T N -1.075 113.314 114.554 -0.275 0.000 3.043 29 T HA 0.375 4.733 4.350 0.014 0.000 0.272 29 T C 0.453 174.982 174.700 -0.285 0.000 0.990 29 T CA -0.165 61.792 62.100 -0.238 0.000 0.897 29 T CB -0.001 68.726 68.868 -0.235 0.000 1.111 29 T HN 0.668 nan 8.240 nan 0.000 0.529 30 R N 0.066 120.377 120.500 -0.316 0.000 2.725 30 R HA 0.641 4.989 4.340 0.014 0.000 0.277 30 R C 0.052 176.246 176.300 -0.176 0.000 0.987 30 R CA -0.899 54.970 56.100 -0.384 0.000 0.901 30 R CB 2.034 32.011 30.300 -0.538 0.000 1.207 30 R HN 0.284 nan 8.270 nan 0.000 0.463 31 G N 0.587 109.368 108.800 -0.033 0.000 2.599 31 G HA2 0.457 4.425 3.960 0.014 0.000 0.264 31 G HA3 0.457 4.425 3.960 0.014 0.000 0.264 31 G C -0.232 174.795 174.900 0.213 0.000 1.200 31 G CA -0.406 44.763 45.100 0.116 0.000 0.896 31 G HN 0.641 nan 8.290 nan 0.000 0.536 32 A N -0.605 122.302 122.820 0.145 0.000 2.466 32 A HA 0.498 4.826 4.320 0.014 0.000 0.238 32 A C 0.023 177.700 177.584 0.155 0.000 1.074 32 A CA 0.017 52.136 52.037 0.137 0.000 0.774 32 A CB 0.232 19.290 19.000 0.097 0.000 1.015 32 A HN 0.583 nan 8.150 nan 0.000 0.498 33 L N 1.191 122.494 121.223 0.134 0.000 2.346 33 L HA 0.318 4.666 4.340 0.014 0.000 0.276 33 L C -0.544 176.383 176.870 0.095 0.000 1.006 33 L CA -0.785 54.105 54.840 0.084 0.000 0.817 33 L CB 1.864 43.982 42.059 0.099 0.000 1.272 33 L HN 0.912 nan 8.230 nan 0.000 0.421 34 D N 4.723 125.171 120.400 0.079 0.000 2.312 34 D HA 0.180 4.828 4.640 0.014 0.000 0.252 34 D C -1.697 174.683 176.300 0.133 0.000 1.150 34 D CA -1.468 52.592 54.000 0.100 0.000 0.870 34 D CB 1.587 42.437 40.800 0.084 0.000 1.153 34 D HN 0.167 nan 8.370 nan 0.000 0.457 35 P HA -0.258 nan 4.420 nan 0.000 0.215 35 P C 1.051 178.516 177.300 0.275 0.000 1.163 35 P CA 2.087 65.317 63.100 0.216 0.000 0.894 35 P CB -0.030 31.760 31.700 0.150 0.000 0.791 36 A N -0.204 122.761 122.820 0.241 0.000 1.927 36 A HA -0.302 4.026 4.320 0.014 0.000 0.220 36 A C 2.348 179.989 177.584 0.096 0.000 1.185 36 A CA 2.148 54.283 52.037 0.163 0.000 0.639 36 A CB -1.413 17.655 19.000 0.114 0.000 0.820 36 A HN 0.241 nan 8.150 nan 0.000 0.451 37 E N -0.411 119.841 120.200 0.087 0.000 2.106 37 E HA -0.112 4.246 4.350 0.014 0.000 0.192 37 E C 2.201 178.841 176.600 0.065 0.000 0.984 37 E CA 1.061 57.485 56.400 0.041 0.000 0.806 37 E CB -0.029 29.685 29.700 0.024 0.000 0.750 37 E HN 0.614 nan 8.360 nan 0.000 0.458 38 S N 0.094 115.894 115.700 0.168 0.000 2.356 38 S HA -0.150 4.328 4.470 0.014 0.000 0.223 38 S C 2.076 176.775 174.600 0.166 0.000 1.032 38 S CA 1.161 59.522 58.200 0.269 0.000 1.005 38 S CB -0.226 63.150 63.200 0.293 0.000 0.867 38 S HN 0.131 nan 8.310 nan 0.000 0.449 39 V N 2.170 122.174 119.914 0.150 0.000 2.287 39 V HA -0.232 3.896 4.120 0.014 0.000 0.248 39 V C 2.436 178.531 176.094 0.001 0.000 1.053 39 V CA 1.828 64.181 62.300 0.089 0.000 1.027 39 V CB -0.669 31.176 31.823 0.038 0.000 0.646 39 V HN 0.401 nan 8.190 nan 0.000 0.447 40 R N -0.456 120.022 120.500 -0.035 0.000 2.090 40 R HA -0.027 4.321 4.340 0.014 0.000 0.228 40 R C 2.527 178.728 176.300 -0.165 0.000 1.110 40 R CA 0.972 57.020 56.100 -0.087 0.000 0.973 40 R CB -0.311 29.938 30.300 -0.085 0.000 0.869 40 R HN 0.459 nan 8.270 nan 0.000 0.440 41 R N 0.623 120.970 120.500 -0.255 0.000 2.092 41 R HA -0.031 4.317 4.340 0.014 0.000 0.231 41 R C 2.293 178.316 176.300 -0.461 0.000 1.119 41 R CA 0.964 56.729 56.100 -0.558 0.000 0.970 41 R CB -0.292 29.337 30.300 -1.118 0.000 0.864 41 R HN 0.243 nan 8.270 nan 0.000 0.440 42 L N 0.166 121.265 121.223 -0.207 0.000 2.072 42 L HA -0.080 4.269 4.340 0.014 0.000 0.205 42 L C 2.684 179.532 176.870 -0.037 0.000 1.079 42 L CA 0.989 55.781 54.840 -0.080 0.000 0.752 42 L CB -0.538 41.546 42.059 0.041 0.000 0.906 42 L HN 0.176 nan 8.230 nan 0.000 0.436 43 A N 0.009 122.808 122.820 -0.035 0.000 1.908 43 A HA -0.253 4.075 4.320 0.014 0.000 0.218 43 A C 2.125 179.688 177.584 -0.036 0.000 1.181 43 A CA 1.799 53.827 52.037 -0.016 0.000 0.627 43 A CB -0.493 18.485 19.000 -0.036 0.000 0.818 43 A HN 0.435 nan 8.150 nan 0.000 0.445 44 E N -0.407 119.736 120.200 -0.094 0.000 2.160 44 E HA -0.124 4.234 4.350 0.014 0.000 0.195 44 E C 1.688 178.245 176.600 -0.073 0.000 0.991 44 E CA 0.907 57.246 56.400 -0.100 0.000 0.810 44 E CB -0.222 29.377 29.700 -0.168 0.000 0.742 44 E HN 0.623 nan 8.360 nan 0.000 0.466 45 L N -0.916 120.261 121.223 -0.077 0.000 2.478 45 L HA 0.049 4.397 4.340 0.014 0.000 0.223 45 L C 1.402 178.306 176.870 0.056 0.000 1.140 45 L CA 0.614 55.439 54.840 -0.025 0.000 0.842 45 L CB 0.102 42.133 42.059 -0.045 0.000 0.953 45 L HN 0.362 nan 8.230 nan 0.000 0.452 46 G N -0.462 108.385 108.800 0.078 0.000 2.148 46 G HA2 -0.190 3.778 3.960 0.014 0.000 0.203 46 G HA3 -0.190 3.778 3.960 0.014 0.000 0.203 46 G C 0.371 175.413 174.900 0.237 0.000 0.993 46 G CA -0.125 45.061 45.100 0.143 0.000 0.661 46 G HN 0.442 nan 8.290 nan 0.000 0.518 47 A N -0.499 122.469 122.820 0.247 0.000 2.448 47 A HA 0.603 4.931 4.320 0.014 0.000 0.239 47 A C 0.881 178.647 177.584 0.303 0.000 1.080 47 A CA 1.333 53.601 52.037 0.384 0.000 0.779 47 A CB 0.327 19.564 19.000 0.394 0.000 1.026 47 A HN 1.211 nan 8.150 nan 0.000 0.499 48 H N -0.045 119.165 119.070 0.234 0.000 2.486 48 H HA 0.419 4.983 4.556 0.014 0.000 0.287 48 H C 0.782 176.188 175.328 0.130 0.000 1.010 48 H CA 1.344 57.467 56.048 0.124 0.000 1.324 48 H CB 0.319 30.111 29.762 0.051 0.000 1.446 48 H HN 0.944 nan 8.280 nan 0.000 0.537 49 G N -0.630 108.325 108.800 0.258 0.000 2.488 49 G HA2 0.434 4.402 3.960 0.014 0.000 0.301 49 G HA3 0.434 4.402 3.960 0.014 0.000 0.301 49 G C -1.547 173.549 174.900 0.328 0.000 1.339 49 G CA -0.307 44.911 45.100 0.197 0.000 0.803 49 G HN 0.560 nan 8.290 nan 0.000 0.482 50 V N -2.558 117.550 119.914 0.325 0.000 3.130 50 V HA 0.994 5.122 4.120 0.014 0.000 0.310 50 V C 0.031 176.388 176.094 0.437 0.000 1.158 50 V CA -0.040 62.506 62.300 0.410 0.000 1.029 50 V CB 1.313 33.394 31.823 0.429 0.000 1.057 50 V HN 1.695 nan 8.190 nan 0.000 0.436 51 T N -0.529 114.299 114.554 0.458 0.000 2.887 51 T HA 0.952 5.310 4.350 0.014 0.000 0.292 51 T C -0.913 174.160 174.700 0.621 0.000 1.087 51 T CA -0.527 61.826 62.100 0.422 0.000 1.009 51 T CB 2.102 71.116 68.868 0.244 0.000 1.203 51 T HN 2.051 nan 8.240 nan 0.000 0.518 52 F N -1.815 118.353 119.950 0.364 0.000 2.719 52 F HA 0.722 5.258 4.527 0.014 0.000 0.309 52 F C -1.224 174.639 175.800 0.105 0.000 1.138 52 F CA -1.362 56.851 58.000 0.355 0.000 0.943 52 F CB 0.578 39.658 39.000 0.135 0.000 1.304 52 F HN 0.763 nan 8.300 nan 0.000 0.445 53 H N 1.331 120.539 119.070 0.230 0.000 2.482 53 H HA 0.254 4.818 4.556 0.013 0.000 0.344 53 H C 0.436 175.903 175.328 0.232 0.000 1.151 53 H CA 0.486 56.542 56.048 0.013 0.000 1.300 53 H CB 1.277 31.018 29.762 -0.035 0.000 1.494 53 H HN 0.711 nan 8.280 nan 0.000 0.542 54 D N 0.947 121.509 120.400 0.271 0.000 2.104 54 D HA -0.204 4.444 4.640 0.014 0.000 0.194 54 D C 0.780 177.208 176.300 0.214 0.000 0.994 54 D CA 1.321 55.498 54.000 0.294 0.000 0.830 54 D CB -0.279 40.631 40.800 0.184 0.000 0.959 54 D HN 0.509 nan 8.370 nan 0.000 0.452 55 D N 0.347 120.850 120.400 0.172 0.000 2.351 55 D HA -0.087 4.561 4.640 0.014 0.000 0.216 55 D C 1.230 177.607 176.300 0.128 0.000 0.968 55 D CA 0.691 54.774 54.000 0.139 0.000 0.899 55 D CB -0.177 40.698 40.800 0.126 0.000 0.907 55 D HN 0.276 nan 8.370 nan 0.000 0.514 56 D N -0.353 120.168 120.400 0.201 0.000 2.162 56 D HA -0.055 4.593 4.640 0.014 0.000 0.203 56 D C 1.990 178.329 176.300 0.066 0.000 0.967 56 D CA 0.242 54.367 54.000 0.209 0.000 0.840 56 D CB 0.069 41.109 40.800 0.400 0.000 0.972 56 D HN 0.170 nan 8.370 nan 0.000 0.482 57 L N -0.037 121.181 121.223 -0.008 0.000 2.168 57 L HA 0.223 4.572 4.340 0.014 0.000 0.203 57 L C 0.291 177.030 176.870 -0.219 0.000 1.078 57 L CA 1.019 55.716 54.840 -0.239 0.000 0.780 57 L CB 0.212 41.960 42.059 -0.518 0.000 0.939 57 L HN -0.189 nan 8.230 nan 0.000 0.451 58 I N 0.727 121.216 120.570 -0.135 0.000 2.389 58 I HA 0.345 4.523 4.170 0.014 0.000 0.288 58 I C -2.248 173.802 176.117 -0.113 0.000 0.999 58 I CA -2.019 59.174 61.300 -0.179 0.000 1.129 58 I CB 1.361 39.339 38.000 -0.035 0.000 1.288 58 I HN -0.043 nan 8.210 nan 0.000 0.444 59 P HA -0.058 nan 4.420 nan 0.000 0.265 59 P C -0.400 176.956 177.300 0.093 0.000 1.193 59 P CA -0.053 63.043 63.100 -0.007 0.000 0.765 59 P CB 0.224 31.919 31.700 -0.008 0.000 0.823 60 F N 3.083 123.051 119.950 0.030 0.000 2.623 60 F HA 0.246 4.782 4.527 0.014 0.000 0.383 60 F C 1.615 177.450 175.800 0.058 0.000 1.077 60 F CA 1.920 59.955 58.000 0.058 0.000 1.268 60 F CB -0.193 38.865 39.000 0.096 0.000 1.053 60 F HN 0.687 nan 8.300 nan 0.000 0.571 61 G N 3.497 112.080 108.800 -0.362 0.000 2.184 61 G HA2 -0.180 3.788 3.960 0.014 0.000 0.264 61 G HA3 -0.180 3.788 3.960 0.014 0.000 0.264 61 G C 0.285 175.168 174.900 -0.028 0.000 0.975 61 G CA 0.039 45.055 45.100 -0.141 0.000 0.642 61 G HN 1.367 nan 8.290 nan 0.000 0.536 62 A N 0.030 122.846 122.820 -0.007 0.000 2.498 62 A HA 0.606 4.934 4.320 0.014 0.000 0.239 62 A C 0.930 178.530 177.584 0.026 0.000 1.068 62 A CA 1.450 53.515 52.037 0.047 0.000 0.766 62 A CB 0.303 19.358 19.000 0.091 0.000 1.003 62 A HN 1.339 nan 8.150 nan 0.000 0.497 63 T N 0.116 114.695 114.554 0.041 0.000 2.828 63 T HA 0.161 4.519 4.350 0.014 0.000 0.290 63 T C 0.880 175.599 174.700 0.032 0.000 1.019 63 T CA -0.017 62.099 62.100 0.027 0.000 1.031 63 T CB 0.253 69.137 68.868 0.026 0.000 1.001 63 T HN 0.600 nan 8.240 nan 0.000 0.531 64 D N 1.332 121.745 120.400 0.022 0.000 2.228 64 D HA -0.060 4.588 4.640 0.014 0.000 0.203 64 D C 2.117 178.434 176.300 0.027 0.000 0.988 64 D CA 1.107 55.122 54.000 0.025 0.000 0.864 64 D CB -0.128 40.683 40.800 0.020 0.000 0.928 64 D HN 0.421 nan 8.370 nan 0.000 0.469 65 S N -0.325 115.388 115.700 0.022 0.000 2.357 65 S HA -0.096 4.382 4.470 0.014 0.000 0.221 65 S C 1.725 176.327 174.600 0.003 0.000 1.031 65 S CA 0.829 59.036 58.200 0.011 0.000 0.982 65 S CB 0.071 63.275 63.200 0.007 0.000 0.853 65 S HN 0.249 nan 8.310 nan 0.000 0.458 66 E N 0.750 120.960 120.200 0.017 0.000 2.072 66 E HA -0.125 4.233 4.350 0.014 0.000 0.191 66 E C 2.272 178.913 176.600 0.068 0.000 0.985 66 E CA 0.723 57.124 56.400 0.001 0.000 0.801 66 E CB -0.156 29.589 29.700 0.076 0.000 0.750 66 E HN 0.361 nan 8.360 nan 0.000 0.452 67 R N 1.144 121.722 120.500 0.129 0.000 2.103 67 R HA -0.226 4.123 4.340 0.014 0.000 0.234 67 R C 2.318 178.685 176.300 0.111 0.000 1.132 67 R CA 1.809 58.002 56.100 0.154 0.000 0.925 67 R CB -0.425 29.926 30.300 0.084 0.000 0.842 67 R HN 0.174 nan 8.270 nan 0.000 0.430 68 A N 0.537 123.391 122.820 0.058 0.000 1.948 68 A HA -0.242 4.086 4.320 0.014 0.000 0.220 68 A C 2.009 179.607 177.584 0.023 0.000 1.177 68 A CA 1.985 54.047 52.037 0.042 0.000 0.636 68 A CB -0.567 18.449 19.000 0.027 0.000 0.815 68 A HN 0.619 nan 8.150 nan 0.000 0.449 69 E N -1.265 118.917 120.200 -0.030 0.000 2.106 69 E HA -0.171 4.187 4.350 0.014 0.000 0.192 69 E C 1.972 178.514 176.600 -0.098 0.000 0.984 69 E CA 1.157 57.498 56.400 -0.098 0.000 0.806 69 E CB -0.139 29.442 29.700 -0.198 0.000 0.750 69 E HN 0.732 nan 8.360 nan 0.000 0.458 70 H N -0.428 118.660 119.070 0.030 0.000 2.395 70 H HA -0.041 4.523 4.556 0.014 0.000 0.299 70 H C 2.189 177.544 175.328 0.044 0.000 1.070 70 H CA 1.172 57.238 56.048 0.029 0.000 1.356 70 H CB -0.024 29.742 29.762 0.007 0.000 1.401 70 H HN 0.227 nan 8.280 nan 0.000 0.524 71 I N 0.683 121.347 120.570 0.156 0.000 2.315 71 I HA -0.213 3.966 4.170 0.014 0.000 0.248 71 I C 2.657 178.864 176.117 0.149 0.000 1.117 71 I CA 0.970 62.353 61.300 0.139 0.000 1.404 71 I CB -0.104 37.954 38.000 0.097 0.000 1.071 71 I HN 0.076 nan 8.210 nan 0.000 0.419 72 K N 1.227 121.682 120.400 0.092 0.000 2.009 72 K HA -0.196 4.133 4.320 0.014 0.000 0.210 72 K C 2.351 178.991 176.600 0.068 0.000 1.049 72 K CA 1.539 57.862 56.287 0.060 0.000 0.929 72 K CB -0.049 32.469 32.500 0.029 0.000 0.714 72 K HN 0.136 nan 8.250 nan 0.000 0.440 73 R N -0.599 119.951 120.500 0.084 0.000 2.091 73 R HA -0.167 4.182 4.340 0.014 0.000 0.238 73 R C 2.313 178.693 176.300 0.134 0.000 1.136 73 R CA 1.751 57.905 56.100 0.090 0.000 0.959 73 R CB -0.445 29.916 30.300 0.101 0.000 0.856 73 R HN 0.252 nan 8.270 nan 0.000 0.437 74 F N 1.581 121.535 119.950 0.007 0.000 2.113 74 F HA -0.121 4.414 4.527 0.014 0.000 0.297 74 F C 2.286 178.076 175.800 -0.018 0.000 1.103 74 F CA 1.398 59.390 58.000 -0.013 0.000 1.248 74 F CB -0.104 38.861 39.000 -0.059 0.000 0.999 74 F HN -0.182 nan 8.300 nan 0.000 0.475 75 R N 0.001 120.490 120.500 -0.018 0.000 2.096 75 R HA -0.226 4.122 4.340 0.014 0.000 0.235 75 R C 2.322 178.549 176.300 -0.123 0.000 1.127 75 R CA 1.676 57.708 56.100 -0.114 0.000 0.968 75 R CB -0.626 29.669 30.300 -0.008 0.000 0.861 75 R HN 0.507 nan 8.270 nan 0.000 0.440 76 Q N 0.243 120.003 119.800 -0.067 0.000 2.119 76 Q HA -0.114 4.235 4.340 0.014 0.000 0.201 76 Q C 1.895 177.844 176.000 -0.085 0.000 0.972 76 Q CA 1.604 57.373 55.803 -0.057 0.000 0.847 76 Q CB -0.046 28.679 28.738 -0.023 0.000 0.903 76 Q HN 0.313 nan 8.270 nan 0.000 0.433 77 A N 0.720 123.474 122.820 -0.109 0.000 1.930 77 A HA -0.087 4.241 4.320 0.014 0.000 0.217 77 A C 2.031 179.513 177.584 -0.170 0.000 1.175 77 A CA 0.991 52.959 52.037 -0.116 0.000 0.627 77 A CB -0.540 18.407 19.000 -0.089 0.000 0.815 77 A HN 0.438 nan 8.150 nan 0.000 0.443 78 L N -0.558 120.499 121.223 -0.276 0.000 2.005 78 L HA -0.182 4.166 4.340 0.014 0.000 0.207 78 L C 2.248 179.024 176.870 -0.155 0.000 1.072 78 L CA 1.493 56.175 54.840 -0.262 0.000 0.744 78 L CB -0.709 41.129 42.059 -0.368 0.000 0.895 78 L HN 0.258 nan 8.230 nan 0.000 0.433 79 D N 0.303 120.624 120.400 -0.132 0.000 2.106 79 D HA -0.222 4.427 4.640 0.014 0.000 0.191 79 D C 2.095 178.352 176.300 -0.072 0.000 0.997 79 D CA 1.475 55.423 54.000 -0.086 0.000 0.834 79 D CB -0.154 40.606 40.800 -0.067 0.000 0.956 79 D HN 0.396 nan 8.370 nan 0.000 0.448 80 E N -0.620 119.537 120.200 -0.071 0.000 2.268 80 E HA -0.093 4.265 4.350 0.014 0.000 0.195 80 E C 1.814 178.378 176.600 -0.059 0.000 0.995 80 E CA 1.331 57.697 56.400 -0.057 0.000 0.836 80 E CB 0.052 29.720 29.700 -0.052 0.000 0.763 80 E HN 0.420 nan 8.360 nan 0.000 0.491 81 T N -3.909 110.602 114.554 -0.072 0.000 3.023 81 T HA 0.256 4.615 4.350 0.014 0.000 0.249 81 T C 1.613 176.273 174.700 -0.067 0.000 1.050 81 T CA 0.230 62.290 62.100 -0.067 0.000 1.088 81 T CB 0.669 69.494 68.868 -0.071 0.000 0.946 81 T HN 0.211 nan 8.240 nan 0.000 0.480 82 G N 1.960 110.714 108.800 -0.077 0.000 2.147 82 G HA2 -0.211 3.757 3.960 0.014 0.000 0.244 82 G HA3 -0.211 3.757 3.960 0.014 0.000 0.244 82 G C 0.048 174.886 174.900 -0.103 0.000 1.005 82 G CA 0.035 45.087 45.100 -0.079 0.000 0.713 82 G HN 0.428 nan 8.290 nan 0.000 0.515 83 M N 0.368 119.906 119.600 -0.105 0.000 2.217 83 M HA 0.310 4.798 4.480 0.014 0.000 0.354 83 M C 0.930 177.164 176.300 -0.110 0.000 1.225 83 M CA 0.408 55.644 55.300 -0.106 0.000 1.137 83 M CB 0.794 33.355 32.600 -0.065 0.000 1.576 83 M HN 0.170 nan 8.290 nan 0.000 0.461 84 K N 1.382 121.700 120.400 -0.137 0.000 2.090 84 K HA 0.589 4.917 4.320 0.014 0.000 0.249 84 K C -0.735 175.905 176.600 0.068 0.000 0.995 84 K CA -0.745 55.502 56.287 -0.066 0.000 0.914 84 K CB 1.425 33.845 32.500 -0.132 0.000 1.057 84 K HN 0.372 nan 8.250 nan 0.000 0.462 85 V N 3.554 123.541 119.914 0.121 0.000 2.313 85 V HA 0.126 4.254 4.120 0.014 0.000 0.262 85 V C -2.053 174.147 176.094 0.176 0.000 1.011 85 V CA -1.171 61.266 62.300 0.229 0.000 0.858 85 V CB 0.929 32.951 31.823 0.331 0.000 1.104 85 V HN 0.654 nan 8.190 nan 0.000 0.456 86 P HA 0.049 nan 4.420 nan 0.000 0.229 86 P C 0.298 177.637 177.300 0.064 0.000 1.160 86 P CA 0.878 64.051 63.100 0.122 0.000 0.777 86 P CB 0.485 32.283 31.700 0.163 0.000 0.814 87 M N -0.455 119.163 119.600 0.030 0.000 2.470 87 M HA 0.658 5.146 4.480 0.014 0.000 0.285 87 M C -2.083 174.084 176.300 -0.222 0.000 1.213 87 M CA -0.953 54.265 55.300 -0.137 0.000 0.901 87 M CB 2.637 35.043 32.600 -0.324 0.000 1.718 87 M HN -0.162 nan 8.290 nan 0.000 0.469 88 A N 1.975 124.556 122.820 -0.397 0.000 2.556 88 A HA 0.887 5.215 4.320 0.014 0.000 0.294 88 A C -1.127 175.864 177.584 -0.989 0.000 1.091 88 A CA -0.476 51.123 52.037 -0.730 0.000 0.704 88 A CB 2.074 20.671 19.000 -0.673 0.000 1.300 88 A HN 0.838 nan 8.150 nan 0.000 0.406 89 T N -0.412 113.549 114.554 -0.988 0.000 2.816 89 T HA 0.721 5.079 4.350 0.014 0.000 0.299 89 T C -0.760 173.650 174.700 -0.484 0.000 1.230 89 T CA -0.012 61.516 62.100 -0.955 0.000 1.007 89 T CB 1.576 70.010 68.868 -0.724 0.000 1.289 89 T HN 0.894 nan 8.240 nan 0.000 0.508 90 T N 3.023 117.465 114.554 -0.186 0.000 2.925 90 T HA 0.481 4.840 4.350 0.014 0.000 0.285 90 T C -0.300 174.432 174.700 0.053 0.000 1.021 90 T CA -0.806 61.306 62.100 0.021 0.000 1.042 90 T CB 0.964 69.879 68.868 0.077 0.000 1.037 90 T HN 0.533 nan 8.240 nan 0.000 0.481 91 N N 2.389 121.049 118.700 -0.068 0.000 2.462 91 N HA 0.235 4.983 4.740 0.014 0.000 0.242 91 N C -0.768 174.354 175.510 -0.647 0.000 1.010 91 N CA -0.374 52.388 53.050 -0.481 0.000 0.939 91 N CB 0.159 38.328 38.487 -0.530 0.000 1.127 91 N HN 0.558 nan 8.380 nan 0.000 0.509 92 L N 4.672 125.429 121.223 -0.777 0.000 3.168 92 L HA 0.309 4.658 4.340 0.014 0.000 0.277 92 L C -0.094 176.359 176.870 -0.696 0.000 1.308 92 L CA -0.192 53.948 54.840 -1.168 0.000 0.976 92 L CB -0.257 41.166 42.059 -1.060 0.000 1.383 92 L HN 0.478 nan 8.230 nan 0.000 0.572 93 F N -5.472 114.335 119.950 -0.239 0.000 2.897 93 F HA 0.240 4.778 4.527 0.019 0.000 0.364 93 F C 1.599 177.434 175.800 0.059 0.000 0.940 93 F CA -0.221 57.727 58.000 -0.088 0.000 1.106 93 F CB -0.208 38.698 39.000 -0.157 0.000 1.034 93 F HN -0.244 nan 8.300 nan 0.000 0.583 94 T N -0.330 114.171 114.554 -0.088 0.000 2.770 94 T HA -0.074 4.284 4.350 0.014 0.000 0.258 94 T C 0.652 175.366 174.700 0.023 0.000 1.039 94 T CA 1.190 63.310 62.100 0.033 0.000 1.143 94 T CB -0.511 68.313 68.868 -0.073 0.000 0.866 94 T HN 0.271 nan 8.240 nan 0.000 0.428 95 H N 2.538 121.571 119.070 -0.061 0.000 2.928 95 H HA 0.032 4.596 4.556 0.014 0.000 0.338 95 H C -1.806 173.433 175.328 -0.149 0.000 1.047 95 H CA -1.502 54.407 56.048 -0.232 0.000 1.435 95 H CB 1.271 30.722 29.762 -0.518 0.000 1.428 95 H HN -0.017 nan 8.280 nan 0.000 0.590 96 P HA -0.213 nan 4.420 nan 0.000 0.218 96 P C 1.641 178.879 177.300 -0.103 0.000 1.146 96 P CA 0.794 63.753 63.100 -0.234 0.000 0.820 96 P CB 0.199 31.701 31.700 -0.330 0.000 0.778 97 V N -1.616 118.280 119.914 -0.030 0.000 2.594 97 V HA -0.181 3.947 4.120 0.014 0.000 0.253 97 V C 1.204 177.147 176.094 -0.251 0.000 1.069 97 V CA 1.636 63.816 62.300 -0.200 0.000 1.082 97 V CB -1.018 30.565 31.823 -0.400 0.000 0.680 97 V HN -0.047 nan 8.190 nan 0.000 0.469 98 F N 1.191 121.190 119.950 0.081 0.000 2.663 98 F HA 0.238 4.773 4.527 0.014 0.000 0.299 98 F C 1.903 177.701 175.800 -0.004 0.000 1.143 98 F CA -0.010 58.010 58.000 0.033 0.000 1.387 98 F CB -0.711 38.299 39.000 0.017 0.000 1.019 98 F HN 0.298 nan 8.300 nan 0.000 0.523 99 K N -0.595 119.864 120.400 0.099 0.000 2.211 99 K HA -0.205 4.123 4.320 0.014 0.000 0.204 99 K C 0.808 177.429 176.600 0.036 0.000 1.047 99 K CA 1.957 58.272 56.287 0.047 0.000 0.935 99 K CB -0.149 32.351 32.500 -0.001 0.000 0.728 99 K HN 0.154 nan 8.250 nan 0.000 0.452 100 D N 0.338 120.766 120.400 0.048 0.000 2.462 100 D HA 0.200 4.849 4.640 0.014 0.000 0.221 100 D C 0.018 176.339 176.300 0.035 0.000 1.173 100 D CA 0.614 54.631 54.000 0.027 0.000 0.831 100 D CB 0.735 41.548 40.800 0.022 0.000 1.001 100 D HN 0.464 nan 8.370 nan 0.000 0.499 101 G N -1.764 107.073 108.800 0.062 0.000 2.525 101 G HA2 0.171 4.139 3.960 0.014 0.000 0.685 101 G HA3 0.171 4.139 3.960 0.014 0.000 0.685 101 G C 0.536 175.507 174.900 0.117 0.000 1.290 101 G CA -0.367 44.747 45.100 0.023 0.000 0.915 101 G HN 0.340 nan 8.290 nan 0.000 0.548 102 G N -1.453 107.325 108.800 -0.038 0.000 2.687 102 G HA2 0.440 4.408 3.960 0.014 0.000 0.222 102 G HA3 0.440 4.408 3.960 0.014 0.000 0.222 102 G C 1.407 176.372 174.900 0.109 0.000 1.445 102 G CA 1.140 46.236 45.100 -0.006 0.000 0.836 102 G HN 0.547 nan 8.290 nan 0.000 0.598 103 F N 2.285 122.203 119.950 -0.053 0.000 2.269 103 F HA 0.061 4.596 4.527 0.014 0.000 0.301 103 F C 2.633 178.418 175.800 -0.024 0.000 1.082 103 F CA 1.328 59.288 58.000 -0.066 0.000 1.360 103 F CB -0.754 38.159 39.000 -0.145 0.000 1.041 103 F HN 0.277 nan 8.300 nan 0.000 0.512 104 T N -2.718 111.928 114.554 0.153 0.000 3.228 104 T HA 0.666 5.024 4.350 0.014 0.000 0.278 104 T C 0.424 175.163 174.700 0.065 0.000 1.014 104 T CA -0.141 62.015 62.100 0.093 0.000 0.904 104 T CB -0.553 68.349 68.868 0.057 0.000 1.110 104 T HN 0.117 nan 8.240 nan 0.000 0.541 105 A N 1.658 124.529 122.820 0.085 0.000 2.462 105 A HA 0.408 4.736 4.320 0.014 0.000 0.243 105 A C 1.336 178.955 177.584 0.058 0.000 1.076 105 A CA -0.502 51.578 52.037 0.073 0.000 0.773 105 A CB 0.128 19.191 19.000 0.105 0.000 1.010 105 A HN 0.366 nan 8.150 nan 0.000 0.493 106 N N 0.864 119.587 118.700 0.040 0.000 2.223 106 N HA -0.084 4.665 4.740 0.014 0.000 0.185 106 N C -0.232 175.298 175.510 0.032 0.000 1.016 106 N CA 1.029 54.097 53.050 0.031 0.000 0.863 106 N CB -0.136 38.363 38.487 0.020 0.000 0.983 106 N HN 0.648 nan 8.380 nan 0.000 0.429 107 D N 0.679 121.099 120.400 0.034 0.000 2.339 107 D HA 0.001 4.649 4.640 0.014 0.000 0.256 107 D C 1.263 177.590 176.300 0.045 0.000 1.214 107 D CA 0.007 54.025 54.000 0.029 0.000 0.877 107 D CB 1.160 41.971 40.800 0.018 0.000 1.111 107 D HN 0.152 nan 8.370 nan 0.000 0.478 108 R N 2.731 123.254 120.500 0.038 0.000 2.105 108 R HA -0.174 4.175 4.340 0.014 0.000 0.239 108 R C 1.244 177.578 176.300 0.057 0.000 1.135 108 R CA 1.600 57.727 56.100 0.046 0.000 0.967 108 R CB 0.156 30.475 30.300 0.032 0.000 0.861 108 R HN 0.428 nan 8.270 nan 0.000 0.442 109 D N -0.306 120.121 120.400 0.045 0.000 2.219 109 D HA -0.114 4.534 4.640 0.014 0.000 0.205 109 D C 1.809 178.162 176.300 0.088 0.000 0.970 109 D CA 0.813 54.843 54.000 0.050 0.000 0.851 109 D CB -0.348 40.462 40.800 0.016 0.000 0.943 109 D HN 0.200 nan 8.370 nan 0.000 0.488 110 V N 0.727 120.694 119.914 0.088 0.000 2.548 110 V HA -0.125 4.004 4.120 0.014 0.000 0.249 110 V C 2.717 178.967 176.094 0.260 0.000 1.055 110 V CA 1.273 63.661 62.300 0.147 0.000 1.065 110 V CB -0.437 31.446 31.823 0.099 0.000 0.681 110 V HN 0.155 nan 8.190 nan 0.000 0.462 111 R N -0.019 120.597 120.500 0.192 0.000 2.081 111 R HA -0.111 4.237 4.340 0.014 0.000 0.235 111 R C 2.521 178.933 176.300 0.187 0.000 1.131 111 R CA 1.369 57.590 56.100 0.202 0.000 0.960 111 R CB -0.351 30.030 30.300 0.136 0.000 0.856 111 R HN 0.487 nan 8.270 nan 0.000 0.436 112 R N -0.313 120.275 120.500 0.147 0.000 2.073 112 R HA -0.177 4.171 4.340 0.014 0.000 0.234 112 R C 2.260 178.652 176.300 0.154 0.000 1.134 112 R CA 1.628 57.796 56.100 0.113 0.000 0.952 112 R CB -0.556 29.797 30.300 0.088 0.000 0.850 112 R HN 0.265 nan 8.270 nan 0.000 0.433 113 Y N 1.530 121.878 120.300 0.081 0.000 2.207 113 Y HA -0.211 4.347 4.550 0.013 0.000 0.287 113 Y C 2.249 178.252 175.900 0.172 0.000 1.156 113 Y CA 1.180 59.334 58.100 0.091 0.000 1.182 113 Y CB -0.392 38.103 38.460 0.059 0.000 0.979 113 Y HN 0.058 nan 8.280 nan 0.000 0.521 114 A N 0.327 123.281 122.820 0.223 0.000 1.902 114 A HA -0.163 4.165 4.320 0.014 0.000 0.217 114 A C 2.337 179.992 177.584 0.118 0.000 1.181 114 A CA 1.845 53.983 52.037 0.169 0.000 0.623 114 A CB -1.133 18.033 19.000 0.277 0.000 0.818 114 A HN 0.568 nan 8.150 nan 0.000 0.443 115 L N -1.110 120.197 121.223 0.141 0.000 2.056 115 L HA -0.148 4.200 4.340 0.014 0.000 0.207 115 L C 2.860 179.695 176.870 -0.058 0.000 1.078 115 L CA 0.962 55.829 54.840 0.045 0.000 0.749 115 L CB -0.330 41.697 42.059 -0.052 0.000 0.901 115 L HN 0.278 nan 8.230 nan 0.000 0.433 116 R N 0.009 120.459 120.500 -0.083 0.000 2.092 116 R HA -0.165 4.183 4.340 0.014 0.000 0.231 116 R C 2.156 178.358 176.300 -0.163 0.000 1.119 116 R CA 1.086 57.112 56.100 -0.123 0.000 0.970 116 R CB -0.395 29.859 30.300 -0.076 0.000 0.864 116 R HN 0.343 nan 8.270 nan 0.000 0.440 117 K N 0.175 120.426 120.400 -0.247 0.000 2.057 117 K HA -0.088 4.240 4.320 0.014 0.000 0.206 117 K C 1.766 178.307 176.600 -0.098 0.000 1.050 117 K CA 1.723 57.861 56.287 -0.248 0.000 0.935 117 K CB 0.075 32.343 32.500 -0.388 0.000 0.715 117 K HN 0.045 nan 8.250 nan 0.000 0.439 118 T N 1.357 115.884 114.554 -0.046 0.000 2.737 118 T HA -0.088 4.271 4.350 0.014 0.000 0.265 118 T C 1.826 176.503 174.700 -0.038 0.000 1.038 118 T CA 1.407 63.536 62.100 0.048 0.000 1.144 118 T CB -0.154 68.812 68.868 0.162 0.000 0.866 118 T HN 0.169 nan 8.240 nan 0.000 0.434 119 I N 0.806 121.299 120.570 -0.128 0.000 2.286 119 I HA -0.175 4.003 4.170 0.014 0.000 0.248 119 I C 2.794 178.831 176.117 -0.135 0.000 1.115 119 I CA 1.173 62.323 61.300 -0.250 0.000 1.392 119 I CB -0.335 37.355 38.000 -0.518 0.000 1.065 119 I HN 0.133 nan 8.210 nan 0.000 0.418 120 R N 1.114 121.563 120.500 -0.084 0.000 2.083 120 R HA -0.238 4.110 4.340 0.014 0.000 0.237 120 R C 2.087 178.414 176.300 0.045 0.000 1.137 120 R CA 2.228 58.321 56.100 -0.012 0.000 0.951 120 R CB -0.299 29.988 30.300 -0.021 0.000 0.851 120 R HN 0.248 nan 8.270 nan 0.000 0.434 121 N N 0.209 118.947 118.700 0.064 0.000 2.381 121 N HA -0.049 4.700 4.740 0.014 0.000 0.182 121 N C 1.571 177.153 175.510 0.120 0.000 1.025 121 N CA 0.834 53.980 53.050 0.160 0.000 0.888 121 N CB 0.020 38.655 38.487 0.247 0.000 0.965 121 N HN 0.302 nan 8.380 nan 0.000 0.438 122 I N 0.015 120.533 120.570 -0.087 0.000 2.252 122 I HA -0.217 3.961 4.170 0.014 0.000 0.245 122 I C 1.493 177.562 176.117 -0.079 0.000 1.102 122 I CA 0.884 62.023 61.300 -0.268 0.000 1.385 122 I CB -0.261 37.591 38.000 -0.247 0.000 1.064 122 I HN 0.108 nan 8.210 nan 0.000 0.414 123 D N 0.882 121.320 120.400 0.065 0.000 2.106 123 D HA -0.211 4.437 4.640 0.014 0.000 0.191 123 D C 2.010 178.318 176.300 0.013 0.000 0.997 123 D CA 1.299 55.344 54.000 0.076 0.000 0.834 123 D CB -0.416 40.496 40.800 0.187 0.000 0.956 123 D HN 0.137 nan 8.370 nan 0.000 0.448 124 L N 1.016 122.296 121.223 0.094 0.000 2.012 124 L HA -0.131 4.217 4.340 0.014 0.000 0.210 124 L C 2.172 179.153 176.870 0.184 0.000 1.073 124 L CA 2.062 56.992 54.840 0.151 0.000 0.748 124 L CB -1.080 41.112 42.059 0.222 0.000 0.891 124 L HN 0.006 nan 8.230 nan 0.000 0.431 125 A N -1.046 121.897 122.820 0.204 0.000 1.892 125 A HA -0.218 4.110 4.320 0.014 0.000 0.218 125 A C 2.296 179.914 177.584 0.057 0.000 1.188 125 A CA 2.467 54.626 52.037 0.203 0.000 0.631 125 A CB -1.284 17.845 19.000 0.215 0.000 0.822 125 A HN 0.336 nan 8.150 nan 0.000 0.447 126 V N -0.033 119.806 119.914 -0.124 0.000 2.343 126 V HA -0.276 3.852 4.120 0.014 0.000 0.247 126 V C 2.507 178.532 176.094 -0.115 0.000 1.051 126 V CA 2.303 64.456 62.300 -0.244 0.000 1.036 126 V CB -0.766 30.632 31.823 -0.709 0.000 0.654 126 V HN 0.774 nan 8.190 nan 0.000 0.451 127 E N -0.015 120.148 120.200 -0.060 0.000 2.160 127 E HA -0.213 4.145 4.350 0.014 0.000 0.195 127 E C 1.920 178.546 176.600 0.043 0.000 0.991 127 E CA 1.209 57.613 56.400 0.007 0.000 0.810 127 E CB -0.072 29.653 29.700 0.043 0.000 0.742 127 E HN 0.591 nan 8.360 nan 0.000 0.466 128 L N -0.902 120.375 121.223 0.090 0.000 2.591 128 L HA 0.201 4.549 4.340 0.014 0.000 0.228 128 L C 1.332 178.255 176.870 0.089 0.000 1.133 128 L CA 0.412 55.323 54.840 0.119 0.000 0.880 128 L CB 0.408 42.612 42.059 0.241 0.000 1.033 128 L HN 0.386 nan 8.230 nan 0.000 0.450 129 G N 0.075 108.905 108.800 0.050 0.000 2.141 129 G HA2 -0.233 3.736 3.960 0.014 0.000 0.231 129 G HA3 -0.233 3.736 3.960 0.014 0.000 0.231 129 G C 0.349 175.270 174.900 0.036 0.000 0.984 129 G CA -0.102 45.016 45.100 0.029 0.000 0.660 129 G HN 0.449 nan 8.290 nan 0.000 0.525 130 A N -0.290 122.561 122.820 0.051 0.000 2.450 130 A HA 0.634 4.963 4.320 0.014 0.000 0.255 130 A C 1.119 178.696 177.584 -0.012 0.000 1.096 130 A CA 1.074 53.136 52.037 0.041 0.000 0.778 130 A CB 0.320 19.356 19.000 0.061 0.000 1.031 130 A HN 0.544 nan 8.150 nan 0.000 0.494 131 Q N 0.703 120.494 119.800 -0.016 0.000 2.391 131 Q HA 0.086 4.434 4.340 0.014 0.000 0.211 131 Q C -0.287 175.670 176.000 -0.072 0.000 0.908 131 Q CA 0.885 56.657 55.803 -0.051 0.000 0.920 131 Q CB 0.537 29.247 28.738 -0.046 0.000 1.056 131 Q HN 0.741 nan 8.270 nan 0.000 0.523 132 T N -0.064 114.460 114.554 -0.049 0.000 2.848 132 T HA 0.349 4.707 4.350 0.014 0.000 0.285 132 T C -1.745 172.918 174.700 -0.062 0.000 0.995 132 T CA -0.520 61.551 62.100 -0.049 0.000 0.970 132 T CB 1.268 70.127 68.868 -0.014 0.000 0.976 132 T HN 0.011 nan 8.240 nan 0.000 0.441 133 Y N 2.894 123.089 120.300 -0.176 0.000 2.334 133 Y HA 0.569 5.128 4.550 0.015 0.000 0.336 133 Y C -0.521 175.402 175.900 0.037 0.000 0.960 133 Y CA -0.753 57.271 58.100 -0.125 0.000 1.164 133 Y CB 0.794 39.146 38.460 -0.181 0.000 1.155 133 Y HN 0.439 nan 8.280 nan 0.000 0.478 134 V N 5.310 125.029 119.914 -0.325 0.000 2.607 134 V HA 0.722 4.851 4.120 0.014 0.000 0.289 134 V C -0.162 175.938 176.094 0.010 0.000 1.053 134 V CA -0.408 61.828 62.300 -0.106 0.000 0.996 134 V CB 1.256 32.952 31.823 -0.212 0.000 0.995 134 V HN 0.864 nan 8.190 nan 0.000 0.476 135 A N 4.619 127.594 122.820 0.258 0.000 2.335 135 A HA 0.648 4.977 4.320 0.014 0.000 0.304 135 A C -1.507 176.284 177.584 0.344 0.000 1.118 135 A CA -0.476 51.766 52.037 0.342 0.000 0.757 135 A CB 0.736 20.113 19.000 0.629 0.000 1.188 135 A HN 0.950 nan 8.150 nan 0.000 0.460 136 W N 3.330 124.671 121.300 0.068 0.000 2.393 136 W HA 0.556 5.220 4.660 0.007 0.000 0.315 136 W C 0.357 176.865 176.519 -0.018 0.000 1.009 136 W CA -0.983 56.379 57.345 0.029 0.000 1.313 136 W CB 1.286 30.738 29.460 -0.014 0.000 1.269 136 W HN 0.812 nan 8.180 nan 0.000 0.420 137 G N 3.652 112.219 108.800 -0.388 0.000 3.401 137 G HA2 0.263 4.231 3.960 0.014 0.000 0.251 137 G HA3 0.263 4.231 3.960 0.014 0.000 0.251 137 G C 1.024 175.397 174.900 -0.878 0.000 0.960 137 G CA 0.100 44.887 45.100 -0.521 0.000 1.900 137 G HN 0.876 nan 8.290 nan 0.000 0.645 138 G N 1.123 108.918 108.800 -1.676 0.000 2.462 138 G HA2 -0.192 3.776 3.960 0.014 0.000 0.220 138 G HA3 -0.192 3.776 3.960 0.014 0.000 0.220 138 G C 1.710 176.163 174.900 -0.746 0.000 1.121 138 G CA 0.173 44.191 45.100 -1.804 0.000 0.758 138 G HN 0.464 nan 8.290 nan 0.000 0.559 139 R N 0.405 120.604 120.500 -0.501 0.000 2.362 139 R HA 0.106 4.454 4.340 0.014 0.000 0.227 139 R C -0.243 175.945 176.300 -0.186 0.000 0.905 139 R CA 0.013 55.968 56.100 -0.242 0.000 1.067 139 R CB 0.419 30.654 30.300 -0.109 0.000 1.078 139 R HN 0.340 nan 8.270 nan 0.000 0.516 140 E N 1.584 121.641 120.200 -0.237 0.000 2.003 140 E HA 0.395 4.753 4.350 0.014 0.000 0.279 140 E C 0.590 177.110 176.600 -0.133 0.000 1.132 140 E CA -0.050 56.257 56.400 -0.155 0.000 0.888 140 E CB 1.098 30.704 29.700 -0.156 0.000 1.056 140 E HN 0.326 nan 8.360 nan 0.000 0.399 141 G N 0.973 109.719 108.800 -0.089 0.000 2.455 141 G HA2 0.549 4.517 3.960 0.014 0.000 0.223 141 G HA3 0.549 4.517 3.960 0.014 0.000 0.223 141 G C -1.553 173.318 174.900 -0.049 0.000 1.226 141 G CA -0.008 45.047 45.100 -0.074 0.000 0.948 141 G HN 0.690 nan 8.290 nan 0.000 0.478 142 A N -1.810 120.984 122.820 -0.044 0.000 2.566 142 A HA 0.790 5.118 4.320 0.014 0.000 0.290 142 A C -0.379 177.190 177.584 -0.026 0.000 1.071 142 A CA 0.390 52.410 52.037 -0.029 0.000 0.658 142 A CB 1.102 20.090 19.000 -0.021 0.000 1.285 142 A HN 0.627 nan 8.150 nan 0.000 0.427 143 E N -0.189 120.000 120.200 -0.018 0.000 2.465 143 E HA 0.228 4.586 4.350 0.014 0.000 0.209 143 E C 0.202 176.797 176.600 -0.009 0.000 0.951 143 E CA 1.011 57.403 56.400 -0.014 0.000 0.997 143 E CB 0.881 30.573 29.700 -0.012 0.000 1.025 143 E HN 0.737 nan 8.360 nan 0.000 0.500 144 S N -1.738 113.957 115.700 -0.009 0.000 2.570 144 S HA 0.596 5.074 4.470 0.014 0.000 0.286 144 S C 1.185 175.782 174.600 -0.005 0.000 1.099 144 S CA -0.541 57.656 58.200 -0.005 0.000 0.913 144 S CB 1.488 64.686 63.200 -0.004 0.000 1.085 144 S HN 0.047 nan 8.310 nan 0.000 0.480 145 G N 0.823 109.622 108.800 -0.002 0.000 2.440 145 G HA2 0.009 3.977 3.960 0.014 0.000 0.218 145 G HA3 0.009 3.977 3.960 0.014 0.000 0.218 145 G C 1.196 176.097 174.900 0.001 0.000 1.154 145 G CA 0.831 45.931 45.100 -0.000 0.000 0.767 145 G HN 1.165 nan 8.290 nan 0.000 0.552 146 A N 0.326 123.146 122.820 0.001 0.000 2.238 146 A HA 0.644 4.972 4.320 0.014 0.000 0.210 146 A C 2.491 180.076 177.584 0.002 0.000 1.179 146 A CA 1.251 53.289 52.037 0.002 0.000 0.827 146 A CB -0.186 18.815 19.000 0.003 0.000 0.856 146 A HN 0.633 nan 8.150 nan 0.000 0.488 147 A N -0.955 121.865 122.820 -0.000 0.000 2.125 147 A HA 0.122 4.451 4.320 0.014 0.000 0.219 147 A C 1.023 178.608 177.584 0.001 0.000 1.156 147 A CA 1.496 53.533 52.037 -0.001 0.000 0.671 147 A CB -0.129 18.869 19.000 -0.004 0.000 0.794 147 A HN 0.277 nan 8.150 nan 0.000 0.459 148 K N 0.228 120.629 120.400 0.001 0.000 2.553 148 K HA 0.261 4.590 4.320 0.014 0.000 0.250 148 K C -2.068 174.536 176.600 0.006 0.000 0.953 148 K CA -0.492 55.797 56.287 0.003 0.000 0.800 148 K CB 1.294 33.793 32.500 -0.003 0.000 1.243 148 K HN 0.024 nan 8.250 nan 0.000 0.435 149 D N 4.782 125.189 120.400 0.011 0.000 2.411 149 D HA 0.094 4.743 4.640 0.014 0.000 0.225 149 D C 0.630 176.941 176.300 0.019 0.000 1.156 149 D CA -0.209 53.799 54.000 0.014 0.000 0.874 149 D CB 1.147 41.956 40.800 0.016 0.000 1.034 149 D HN 0.337 nan 8.370 nan 0.000 0.502 150 V N 5.034 124.958 119.914 0.017 0.000 2.469 150 V HA -0.236 3.893 4.120 0.014 0.000 0.251 150 V C 2.546 178.662 176.094 0.037 0.000 1.064 150 V CA 1.566 63.879 62.300 0.022 0.000 1.066 150 V CB -0.428 31.406 31.823 0.018 0.000 0.667 150 V HN 0.509 nan 8.190 nan 0.000 0.461 151 R N -0.531 119.991 120.500 0.037 0.000 2.073 151 R HA -0.119 4.229 4.340 0.014 0.000 0.234 151 R C 2.353 178.682 176.300 0.049 0.000 1.134 151 R CA 1.588 57.715 56.100 0.044 0.000 0.952 151 R CB -0.645 29.675 30.300 0.034 0.000 0.850 151 R HN 0.438 nan 8.270 nan 0.000 0.433 152 V N 0.527 120.465 119.914 0.039 0.000 2.548 152 V HA -0.084 4.045 4.120 0.014 0.000 0.249 152 V C 1.998 178.122 176.094 0.050 0.000 1.055 152 V CA 1.834 64.158 62.300 0.040 0.000 1.065 152 V CB -0.161 31.680 31.823 0.030 0.000 0.681 152 V HN 0.397 nan 8.190 nan 0.000 0.462 153 A N -0.087 122.761 122.820 0.046 0.000 1.933 153 A HA -0.120 4.209 4.320 0.014 0.000 0.218 153 A C 2.134 179.761 177.584 0.072 0.000 1.175 153 A CA 2.050 54.116 52.037 0.048 0.000 0.628 153 A CB -0.580 18.437 19.000 0.028 0.000 0.814 153 A HN 0.582 nan 8.150 nan 0.000 0.444 154 L N -0.620 120.656 121.223 0.087 0.000 2.141 154 L HA -0.170 4.178 4.340 0.014 0.000 0.209 154 L C 1.994 178.987 176.870 0.205 0.000 1.094 154 L CA 1.200 56.136 54.840 0.160 0.000 0.763 154 L CB -0.523 41.640 42.059 0.173 0.000 0.908 154 L HN 0.279 nan 8.230 nan 0.000 0.437 155 D N -0.242 120.231 120.400 0.123 0.000 2.117 155 D HA -0.138 4.510 4.640 0.014 0.000 0.197 155 D C 2.378 178.732 176.300 0.090 0.000 0.987 155 D CA 0.916 54.970 54.000 0.091 0.000 0.829 155 D CB -0.059 40.773 40.800 0.054 0.000 0.961 155 D HN 0.112 nan 8.370 nan 0.000 0.460 156 R N -0.090 120.460 120.500 0.084 0.000 2.092 156 R HA -0.018 4.330 4.340 0.014 0.000 0.231 156 R C 2.204 178.556 176.300 0.087 0.000 1.119 156 R CA 0.448 56.589 56.100 0.068 0.000 0.970 156 R CB -0.673 29.668 30.300 0.067 0.000 0.864 156 R HN 0.268 nan 8.270 nan 0.000 0.440 157 M N 1.278 120.973 119.600 0.158 0.000 2.132 157 M HA -0.143 4.345 4.480 0.014 0.000 0.263 157 M C 2.195 178.740 176.300 0.409 0.000 1.065 157 M CA 1.743 57.187 55.300 0.241 0.000 1.122 157 M CB -0.141 32.555 32.600 0.160 0.000 1.365 157 M HN -0.061 nan 8.290 nan 0.000 0.411 158 K N -0.287 120.375 120.400 0.435 0.000 2.057 158 K HA -0.238 4.090 4.320 0.014 0.000 0.207 158 K C 2.044 178.696 176.600 0.087 0.000 1.049 158 K CA 1.891 58.337 56.287 0.265 0.000 0.931 158 K CB -0.324 32.204 32.500 0.047 0.000 0.714 158 K HN 0.554 nan 8.250 nan 0.000 0.440 159 E N -0.079 120.143 120.200 0.037 0.000 2.058 159 E HA -0.224 4.134 4.350 0.014 0.000 0.194 159 E C 1.813 178.342 176.600 -0.120 0.000 0.997 159 E CA 1.152 57.532 56.400 -0.033 0.000 0.801 159 E CB -0.162 29.522 29.700 -0.027 0.000 0.746 159 E HN 0.457 nan 8.360 nan 0.000 0.450 160 A N 0.414 123.092 122.820 -0.236 0.000 1.865 160 A HA -0.175 4.153 4.320 0.014 0.000 0.217 160 A C 1.926 179.143 177.584 -0.611 0.000 1.191 160 A CA 1.421 53.093 52.037 -0.609 0.000 0.623 160 A CB -0.935 17.347 19.000 -1.197 0.000 0.826 160 A HN 0.341 nan 8.150 nan 0.000 0.444 161 F N 0.432 120.188 119.950 -0.323 0.000 2.234 161 F HA -0.104 4.431 4.527 0.013 0.000 0.299 161 F C 2.027 177.745 175.800 -0.135 0.000 1.087 161 F CA 1.512 59.377 58.000 -0.225 0.000 1.340 161 F CB -0.264 38.658 39.000 -0.131 0.000 1.031 161 F HN 0.207 nan 8.300 nan 0.000 0.500 162 D N -0.054 120.366 120.400 0.034 0.000 2.144 162 D HA -0.103 4.545 4.640 0.014 0.000 0.200 162 D C 2.495 178.812 176.300 0.029 0.000 0.978 162 D CA 0.896 54.918 54.000 0.036 0.000 0.833 162 D CB -0.359 40.434 40.800 -0.012 0.000 0.961 162 D HN 0.221 nan 8.370 nan 0.000 0.470 163 L N 0.221 121.417 121.223 -0.046 0.000 2.093 163 L HA -0.100 4.248 4.340 0.014 0.000 0.208 163 L C 2.408 179.276 176.870 -0.003 0.000 1.085 163 L CA 0.543 55.358 54.840 -0.042 0.000 0.755 163 L CB -0.170 41.822 42.059 -0.111 0.000 0.904 163 L HN 0.063 nan 8.230 nan 0.000 0.435 164 L N -0.920 120.258 121.223 -0.075 0.000 2.141 164 L HA -0.094 4.254 4.340 0.014 0.000 0.209 164 L C 2.580 179.543 176.870 0.155 0.000 1.094 164 L CA 1.177 56.003 54.840 -0.025 0.000 0.763 164 L CB -0.920 40.934 42.059 -0.342 0.000 0.908 164 L HN 0.293 nan 8.230 nan 0.000 0.437 165 G N -0.709 108.175 108.800 0.140 0.000 2.403 165 G HA2 -0.242 3.726 3.960 0.014 0.000 0.216 165 G HA3 -0.242 3.726 3.960 0.014 0.000 0.216 165 G C 1.456 176.466 174.900 0.184 0.000 1.154 165 G CA 0.446 45.693 45.100 0.245 0.000 0.784 165 G HN 0.380 nan 8.290 nan 0.000 0.538 166 E N -0.642 119.642 120.200 0.140 0.000 2.051 166 E HA -0.195 4.163 4.350 0.014 0.000 0.192 166 E C 2.034 178.688 176.600 0.090 0.000 0.991 166 E CA 0.816 57.272 56.400 0.095 0.000 0.799 166 E CB -0.294 29.451 29.700 0.075 0.000 0.748 166 E HN 0.445 nan 8.360 nan 0.000 0.449 167 Y N 1.119 121.436 120.300 0.028 0.000 2.070 167 Y HA -0.265 4.293 4.550 0.014 0.000 0.280 167 Y C 2.208 178.105 175.900 -0.004 0.000 1.148 167 Y CA 1.732 59.837 58.100 0.009 0.000 1.125 167 Y CB -0.678 37.800 38.460 0.030 0.000 0.975 167 Y HN -0.105 nan 8.280 nan 0.000 0.492 168 V N 0.311 120.254 119.914 0.049 0.000 2.469 168 V HA -0.351 3.778 4.120 0.014 0.000 0.251 168 V C 2.432 178.451 176.094 -0.126 0.000 1.064 168 V CA 2.582 64.877 62.300 -0.009 0.000 1.066 168 V CB -1.225 30.756 31.823 0.264 0.000 0.667 168 V HN 0.778 nan 8.190 nan 0.000 0.461 169 T N -2.268 112.245 114.554 -0.068 0.000 2.937 169 T HA -0.116 4.242 4.350 0.014 0.000 0.260 169 T C 1.989 176.599 174.700 -0.149 0.000 1.051 169 T CA 1.250 63.306 62.100 -0.074 0.000 1.141 169 T CB -0.441 68.421 68.868 -0.010 0.000 0.879 169 T HN 0.598 nan 8.240 nan 0.000 0.459 170 S N 1.338 116.925 115.700 -0.188 0.000 2.447 170 S HA -0.083 4.395 4.470 0.014 0.000 0.233 170 S C 1.994 176.406 174.600 -0.315 0.000 1.006 170 S CA 0.416 58.494 58.200 -0.202 0.000 0.957 170 S CB -0.463 62.642 63.200 -0.158 0.000 0.773 170 S HN 0.390 nan 8.310 nan 0.000 0.507 171 Q N 0.475 119.958 119.800 -0.530 0.000 2.392 171 Q HA 0.269 4.617 4.340 0.014 0.000 0.203 171 Q C 1.492 177.168 176.000 -0.540 0.000 0.917 171 Q CA 0.668 56.043 55.803 -0.713 0.000 0.939 171 Q CB -0.032 27.850 28.738 -1.427 0.000 1.063 171 Q HN 0.785 nan 8.270 nan 0.000 0.516 172 G N 1.033 109.630 108.800 -0.339 0.000 2.160 172 G HA2 -0.285 3.683 3.960 0.014 0.000 0.251 172 G HA3 -0.285 3.683 3.960 0.014 0.000 0.251 172 G C -0.310 174.559 174.900 -0.052 0.000 1.008 172 G CA 0.038 45.042 45.100 -0.159 0.000 0.724 172 G HN 0.191 nan 8.290 nan 0.000 0.514 173 Y N 0.793 121.028 120.300 -0.108 0.000 2.480 173 Y HA 0.354 4.912 4.550 0.014 0.000 0.338 173 Y C 0.713 176.561 175.900 -0.087 0.000 1.220 173 Y CA -1.028 57.015 58.100 -0.095 0.000 1.430 173 Y CB 0.621 39.015 38.460 -0.111 0.000 1.311 173 Y HN 0.094 nan 8.280 nan 0.000 0.575 174 D N 1.542 121.998 120.400 0.093 0.000 2.540 174 D HA 0.198 4.846 4.640 0.014 0.000 0.251 174 D C -0.320 175.949 176.300 -0.051 0.000 1.159 174 D CA 0.018 54.018 54.000 0.001 0.000 0.974 174 D CB 0.735 41.528 40.800 -0.012 0.000 0.996 174 D HN 0.376 nan 8.370 nan 0.000 0.512 175 T N -0.213 114.291 114.554 -0.082 0.000 2.956 175 T HA 0.739 5.097 4.350 0.014 0.000 0.312 175 T C -2.814 171.730 174.700 -0.260 0.000 1.151 175 T CA -1.105 60.893 62.100 -0.170 0.000 1.024 175 T CB 1.967 70.711 68.868 -0.206 0.000 1.140 175 T HN 0.157 nan 8.240 nan 0.000 0.473 176 P HA 0.871 nan 4.420 nan 0.000 0.298 176 P C -1.721 175.451 177.300 -0.214 0.000 1.341 176 P CA -0.624 62.357 63.100 -0.199 0.000 1.032 176 P CB 1.103 32.751 31.700 -0.086 0.000 1.386 177 F N 0.132 120.185 119.950 0.171 0.000 2.425 177 F HA 0.683 5.218 4.527 0.013 0.000 0.331 177 F C 0.738 176.727 175.800 0.315 0.000 1.085 177 F CA -0.359 57.803 58.000 0.270 0.000 1.028 177 F CB 2.307 41.488 39.000 0.302 0.000 1.177 177 F HN 0.459 nan 8.300 nan 0.000 0.487 178 A N 3.944 127.031 122.820 0.445 0.000 2.357 178 A HA 0.710 5.038 4.320 0.014 0.000 0.295 178 A C -0.832 176.906 177.584 0.257 0.000 1.121 178 A CA -0.547 51.660 52.037 0.284 0.000 0.742 178 A CB 0.385 19.534 19.000 0.248 0.000 1.181 178 A HN 0.734 nan 8.150 nan 0.000 0.454 179 I N 1.819 122.498 120.570 0.182 0.000 2.371 179 I HA 0.191 4.369 4.170 0.014 0.000 0.290 179 I C 0.607 176.832 176.117 0.181 0.000 1.028 179 I CA 0.068 61.474 61.300 0.176 0.000 1.345 179 I CB 1.323 39.348 38.000 0.040 0.000 1.407 179 I HN 0.767 nan 8.210 nan 0.000 0.501 180 E N 9.148 129.497 120.200 0.248 0.000 2.055 180 E HA 0.362 4.721 4.350 0.014 0.000 0.274 180 E C -2.438 174.376 176.600 0.356 0.000 0.949 180 E CA -2.011 54.558 56.400 0.282 0.000 0.775 180 E CB 1.076 30.948 29.700 0.287 0.000 1.097 180 E HN 0.242 nan 8.360 nan 0.000 0.404 181 P HA 0.251 nan 4.420 nan 0.000 0.276 181 P C -1.306 176.181 177.300 0.313 0.000 1.244 181 P CA -0.500 62.748 63.100 0.247 0.000 0.801 181 P CB 0.919 32.724 31.700 0.176 0.000 1.006 182 K N 1.625 122.123 120.400 0.164 0.000 2.570 182 K HA 0.256 4.584 4.320 0.014 0.000 0.256 182 K C -2.359 174.226 176.600 -0.025 0.000 0.939 182 K CA -1.659 54.632 56.287 0.006 0.000 0.833 182 K CB 2.182 34.654 32.500 -0.047 0.000 1.318 182 K HN 0.083 nan 8.250 nan 0.000 0.433 183 P HA -0.117 nan 4.420 nan 0.000 0.216 183 P C -0.551 176.715 177.300 -0.057 0.000 1.153 183 P CA 1.173 64.243 63.100 -0.050 0.000 0.844 183 P CB -0.058 31.628 31.700 -0.022 0.000 0.787 184 N N -2.209 116.462 118.700 -0.049 0.000 3.116 184 N HA 0.247 4.995 4.740 0.014 0.000 0.244 184 N C -1.490 174.008 175.510 -0.019 0.000 1.485 184 N CA -0.883 52.145 53.050 -0.037 0.000 0.884 184 N CB 0.563 39.038 38.487 -0.020 0.000 1.415 184 N HN -0.076 nan 8.380 nan 0.000 0.524 185 E N -0.918 119.279 120.200 -0.005 0.000 7.439 185 E HA -0.099 4.259 4.350 0.014 0.000 0.300 185 E C -2.065 174.568 176.600 0.054 0.000 0.813 185 E CA 0.128 56.543 56.400 0.026 0.000 1.419 185 E CB 0.198 29.927 29.700 0.048 0.000 0.921 185 E HN 0.669 nan 8.360 nan 0.000 0.266 186 P HA -0.057 nan 4.420 nan 0.000 0.229 186 P C 0.184 177.469 177.300 -0.025 0.000 1.160 186 P CA 0.741 63.842 63.100 0.002 0.000 0.777 186 P CB 0.249 31.953 31.700 0.007 0.000 0.814 187 R N -0.254 120.212 120.500 -0.055 0.000 2.528 187 R HA 0.342 4.690 4.340 0.014 0.000 0.271 187 R C 1.967 178.245 176.300 -0.037 0.000 1.056 187 R CA 0.077 56.145 56.100 -0.053 0.000 1.117 187 R CB -0.898 29.355 30.300 -0.080 0.000 1.085 187 R HN -0.009 nan 8.270 nan 0.000 0.530 188 G N 0.428 109.211 108.800 -0.029 0.000 2.442 188 G HA2 -0.172 3.797 3.960 0.014 0.000 0.219 188 G HA3 -0.172 3.797 3.960 0.014 0.000 0.219 188 G C -0.058 174.826 174.900 -0.026 0.000 1.141 188 G CA 0.920 46.009 45.100 -0.019 0.000 0.763 188 G HN 0.493 nan 8.290 nan 0.000 0.554 189 D N -0.941 119.435 120.400 -0.041 0.000 2.990 189 D HA 0.403 5.052 4.640 0.014 0.000 0.227 189 D C -0.827 175.428 176.300 -0.075 0.000 1.249 189 D CA -0.419 53.549 54.000 -0.053 0.000 0.891 189 D CB 2.262 43.034 40.800 -0.047 0.000 1.647 189 D HN 0.003 nan 8.370 nan 0.000 0.530 190 I N 1.651 122.166 120.570 -0.093 0.000 2.498 190 I HA 0.293 4.471 4.170 0.014 0.000 0.301 190 I C 0.419 176.461 176.117 -0.125 0.000 0.984 190 I CA -0.801 60.426 61.300 -0.121 0.000 1.204 190 I CB 1.542 39.459 38.000 -0.137 0.000 1.362 190 I HN 0.112 nan 8.210 nan 0.000 0.471 191 L N 6.107 127.253 121.223 -0.128 0.000 2.426 191 L HA 0.235 4.583 4.340 0.014 0.000 0.271 191 L C 0.140 176.927 176.870 -0.139 0.000 1.169 191 L CA -0.583 54.182 54.840 -0.124 0.000 0.836 191 L CB 0.300 42.291 42.059 -0.113 0.000 1.112 191 L HN 0.549 nan 8.230 nan 0.000 0.465 192 L N 2.616 123.758 121.223 -0.136 0.000 3.664 192 L HA -0.170 4.178 4.340 0.014 0.000 0.560 192 L C -1.580 175.234 176.870 -0.094 0.000 1.285 192 L CA -0.520 54.269 54.840 -0.085 0.000 0.864 192 L CB -1.138 40.850 42.059 -0.119 0.000 1.512 192 L HN 0.594 nan 8.230 nan 0.000 0.853 193 P HA -0.092 nan 4.420 nan 0.000 0.223 193 P C 0.807 178.083 177.300 -0.039 0.000 1.151 193 P CA 1.899 64.893 63.100 -0.176 0.000 0.787 193 P CB 0.193 31.721 31.700 -0.287 0.000 0.788 194 T N -4.985 109.601 114.554 0.053 0.000 2.838 194 T HA 0.432 4.791 4.350 0.014 0.000 0.292 194 T C 1.166 175.991 174.700 0.208 0.000 1.113 194 T CA -0.778 61.434 62.100 0.187 0.000 1.008 194 T CB 0.658 69.682 68.868 0.259 0.000 1.259 194 T HN -0.238 nan 8.240 nan 0.000 0.520 195 I N 0.845 121.514 120.570 0.165 0.000 2.208 195 I HA -0.062 4.117 4.170 0.014 0.000 0.245 195 I C 2.802 178.977 176.117 0.096 0.000 1.097 195 I CA 2.021 63.387 61.300 0.110 0.000 1.363 195 I CB -0.807 37.225 38.000 0.053 0.000 1.051 195 I HN 0.945 nan 8.210 nan 0.000 0.413 196 G N -0.095 108.762 108.800 0.096 0.000 2.459 196 G HA2 -0.280 3.688 3.960 0.014 0.000 0.217 196 G HA3 -0.280 3.688 3.960 0.014 0.000 0.217 196 G C 1.318 176.210 174.900 -0.012 0.000 1.183 196 G CA 1.021 46.129 45.100 0.013 0.000 0.776 196 G HN 0.403 nan 8.290 nan 0.000 0.552 197 H N 0.833 119.929 119.070 0.042 0.000 2.352 197 H HA 0.123 4.687 4.556 0.013 0.000 0.299 197 H C 2.837 178.200 175.328 0.059 0.000 1.097 197 H CA 1.463 57.539 56.048 0.045 0.000 1.311 197 H CB -0.257 29.521 29.762 0.027 0.000 1.377 197 H HN 0.416 nan 8.280 nan 0.000 0.504 198 A N 0.711 123.632 122.820 0.168 0.000 1.873 198 A HA -0.106 4.222 4.320 0.014 0.000 0.215 198 A C 2.360 180.004 177.584 0.100 0.000 1.186 198 A CA 1.294 53.396 52.037 0.108 0.000 0.616 198 A CB -0.804 18.241 19.000 0.075 0.000 0.823 198 A HN 0.322 nan 8.150 nan 0.000 0.442 199 L N -0.718 120.541 121.223 0.061 0.000 2.012 199 L HA -0.229 4.119 4.340 0.014 0.000 0.210 199 L C 3.123 180.008 176.870 0.025 0.000 1.073 199 L CA 1.192 56.046 54.840 0.024 0.000 0.748 199 L CB -0.562 41.508 42.059 0.020 0.000 0.891 199 L HN 0.449 nan 8.230 nan 0.000 0.431 200 A N -0.272 122.571 122.820 0.039 0.000 1.902 200 A HA -0.276 4.053 4.320 0.014 0.000 0.217 200 A C 2.182 179.791 177.584 0.042 0.000 1.181 200 A CA 1.626 53.678 52.037 0.025 0.000 0.623 200 A CB -0.863 18.142 19.000 0.008 0.000 0.818 200 A HN 0.435 nan 8.150 nan 0.000 0.443 201 F N 0.540 120.456 119.950 -0.057 0.000 2.171 201 F HA -0.135 4.401 4.527 0.015 0.000 0.300 201 F C 1.861 177.573 175.800 -0.147 0.000 1.090 201 F CA 1.606 59.557 58.000 -0.082 0.000 1.293 201 F CB -0.222 38.735 39.000 -0.072 0.000 1.013 201 F HN 0.173 nan 8.300 nan 0.000 0.486 202 I N 0.485 120.997 120.570 -0.097 0.000 2.264 202 I HA -0.324 3.854 4.170 0.014 0.000 0.248 202 I C 1.494 177.442 176.117 -0.282 0.000 1.111 202 I CA 1.858 63.007 61.300 -0.252 0.000 1.382 202 I CB -0.551 37.388 38.000 -0.101 0.000 1.060 202 I HN 0.071 nan 8.210 nan 0.000 0.418 203 D N 0.239 120.528 120.400 -0.184 0.000 2.378 203 D HA -0.045 4.603 4.640 0.014 0.000 0.227 203 D C 1.788 177.974 176.300 -0.190 0.000 1.012 203 D CA 0.722 54.634 54.000 -0.146 0.000 0.905 203 D CB 0.048 40.796 40.800 -0.086 0.000 0.895 203 D HN 0.347 nan 8.370 nan 0.000 0.532 204 G N -0.687 107.927 108.800 -0.311 0.000 3.126 204 G HA2 0.195 4.163 3.960 0.014 0.000 0.224 204 G HA3 0.195 4.163 3.960 0.014 0.000 0.224 204 G C 0.436 175.111 174.900 -0.375 0.000 1.142 204 G CA -0.252 44.661 45.100 -0.311 0.000 0.759 204 G HN 0.141 nan 8.290 nan 0.000 0.550 205 L N 0.188 121.150 121.223 -0.435 0.000 2.456 205 L HA 0.291 4.639 4.340 0.014 0.000 0.257 205 L C 1.419 178.170 176.870 -0.199 0.000 1.162 205 L CA -0.890 53.704 54.840 -0.410 0.000 0.808 205 L CB 1.020 42.696 42.059 -0.639 0.000 1.136 205 L HN -0.013 nan 8.230 nan 0.000 0.466 206 E N 0.999 121.127 120.200 -0.120 0.000 2.150 206 E HA -0.081 4.277 4.350 0.014 0.000 0.193 206 E C 0.336 176.952 176.600 0.027 0.000 0.985 206 E CA 1.256 57.636 56.400 -0.033 0.000 0.814 206 E CB 0.095 29.792 29.700 -0.005 0.000 0.752 206 E HN 0.407 nan 8.360 nan 0.000 0.466 207 R N 0.183 120.747 120.500 0.107 0.000 2.629 207 R HA 0.191 4.539 4.340 0.014 0.000 0.277 207 R C -2.039 174.453 176.300 0.321 0.000 1.637 207 R CA -1.329 54.890 56.100 0.198 0.000 1.663 207 R CB 1.165 31.608 30.300 0.237 0.000 1.228 207 R HN -0.076 nan 8.270 nan 0.000 0.632 208 P HA -0.280 nan 4.420 nan 0.000 0.217 208 P C 1.265 178.732 177.300 0.277 0.000 1.148 208 P CA 1.240 64.443 63.100 0.172 0.000 0.828 208 P CB 0.277 31.997 31.700 0.033 0.000 0.783 209 E N 0.425 120.753 120.200 0.213 0.000 2.160 209 E HA -0.180 4.178 4.350 0.014 0.000 0.195 209 E C 1.741 178.504 176.600 0.272 0.000 0.991 209 E CA 1.263 57.788 56.400 0.208 0.000 0.810 209 E CB -1.325 28.453 29.700 0.130 0.000 0.742 209 E HN 0.310 nan 8.360 nan 0.000 0.466 210 L N -0.273 121.087 121.223 0.228 0.000 2.478 210 L HA 0.032 4.380 4.340 0.014 0.000 0.223 210 L C 0.349 177.245 176.870 0.043 0.000 1.140 210 L CA 0.357 55.228 54.840 0.051 0.000 0.842 210 L CB -0.203 41.746 42.059 -0.183 0.000 0.953 210 L HN 0.010 nan 8.230 nan 0.000 0.452 211 Y N -0.795 119.697 120.300 0.320 0.000 2.429 211 Y HA 0.716 5.274 4.550 0.013 0.000 0.342 211 Y C 0.615 176.358 175.900 -0.262 0.000 1.004 211 Y CA -0.972 57.233 58.100 0.174 0.000 1.075 211 Y CB 1.510 39.991 38.460 0.036 0.000 1.214 211 Y HN -0.164 nan 8.280 nan 0.000 0.455 212 G N 0.201 108.725 108.800 -0.460 0.000 2.947 212 G HA2 0.663 4.631 3.960 0.014 0.000 0.293 212 G HA3 0.663 4.631 3.960 0.014 0.000 0.293 212 G C -1.453 173.224 174.900 -0.370 0.000 1.243 212 G CA -0.599 43.884 45.100 -1.028 0.000 0.802 212 G HN 0.800 nan 8.290 nan 0.000 0.560 213 V N -2.115 117.635 119.914 -0.272 0.000 2.914 213 V HA 0.822 4.950 4.120 0.014 0.000 0.314 213 V C -0.945 175.199 176.094 0.084 0.000 1.084 213 V CA -1.200 61.082 62.300 -0.029 0.000 0.963 213 V CB 2.072 33.890 31.823 -0.008 0.000 1.025 213 V HN 0.657 nan 8.190 nan 0.000 0.432 214 N N 2.868 121.654 118.700 0.143 0.000 2.841 214 N HA 0.544 5.293 4.740 0.014 0.000 0.257 214 N C -2.961 172.661 175.510 0.188 0.000 1.396 214 N CA -1.897 51.274 53.050 0.202 0.000 0.823 214 N CB 1.298 39.904 38.487 0.199 0.000 1.162 214 N HN 0.536 nan 8.380 nan 0.000 0.503 215 P HA 0.153 nan 4.420 nan 0.000 0.274 215 P C -0.791 176.674 177.300 0.276 0.000 1.231 215 P CA -0.002 63.250 63.100 0.254 0.000 0.790 215 P CB 0.867 32.702 31.700 0.225 0.000 0.951 216 E N 1.197 121.496 120.200 0.165 0.000 2.210 216 E HA 0.203 4.561 4.350 0.014 0.000 0.266 216 E C 0.687 177.019 176.600 -0.447 0.000 0.883 216 E CA -0.761 55.526 56.400 -0.188 0.000 0.761 216 E CB 1.390 30.694 29.700 -0.661 0.000 1.156 216 E HN 0.010 nan 8.360 nan 0.000 0.412 217 V N 4.207 123.585 119.914 -0.894 0.000 2.222 217 V HA -0.326 3.802 4.120 0.014 0.000 0.252 217 V C 2.088 177.800 176.094 -0.636 0.000 1.060 217 V CA 2.606 64.063 62.300 -1.406 0.000 1.027 217 V CB -0.899 30.502 31.823 -0.704 0.000 0.644 217 V HN 0.952 nan 8.190 nan 0.000 0.448 218 G N -1.712 106.881 108.800 -0.345 0.000 2.450 218 G HA2 -0.266 3.702 3.960 0.014 0.000 0.220 218 G HA3 -0.266 3.702 3.960 0.014 0.000 0.220 218 G C 1.272 176.188 174.900 0.026 0.000 1.130 218 G CA 1.170 46.185 45.100 -0.142 0.000 0.760 218 G HN 0.714 nan 8.290 nan 0.000 0.557 219 H N 0.014 119.035 119.070 -0.081 0.000 2.321 219 H HA -0.024 4.539 4.556 0.011 0.000 0.300 219 H C 2.529 177.887 175.328 0.050 0.000 1.087 219 H CA 0.911 56.958 56.048 -0.002 0.000 1.319 219 H CB 0.277 30.061 29.762 0.036 0.000 1.379 219 H HN 0.249 nan 8.280 nan 0.000 0.501 220 E N 1.031 121.378 120.200 0.244 0.000 2.150 220 E HA -0.140 4.218 4.350 0.014 0.000 0.193 220 E C 1.985 178.678 176.600 0.155 0.000 0.985 220 E CA 0.770 57.317 56.400 0.245 0.000 0.814 220 E CB -0.115 29.840 29.700 0.425 0.000 0.752 220 E HN 0.632 nan 8.360 nan 0.000 0.466 221 Q N -0.358 119.501 119.800 0.099 0.000 2.436 221 Q HA 0.087 4.436 4.340 0.014 0.000 0.209 221 Q C 1.891 177.909 176.000 0.030 0.000 0.965 221 Q CA 0.411 56.243 55.803 0.048 0.000 0.910 221 Q CB -0.023 28.713 28.738 -0.004 0.000 0.980 221 Q HN 0.261 nan 8.270 nan 0.000 0.491 222 M N -0.786 118.838 119.600 0.041 0.000 2.562 222 M HA -0.009 4.479 4.480 0.014 0.000 0.257 222 M C 1.458 177.774 176.300 0.027 0.000 1.099 222 M CA 0.604 55.917 55.300 0.021 0.000 1.099 222 M CB 0.347 32.959 32.600 0.020 0.000 1.427 222 M HN 0.126 nan 8.290 nan 0.000 0.489 223 A N -0.765 122.082 122.820 0.044 0.000 2.390 223 A HA 0.504 4.833 4.320 0.014 0.000 0.232 223 A C 1.497 179.106 177.584 0.042 0.000 1.233 223 A CA 0.468 52.531 52.037 0.043 0.000 0.907 223 A CB -0.200 18.836 19.000 0.059 0.000 0.967 223 A HN 0.535 nan 8.150 nan 0.000 0.512 224 G N -0.431 108.391 108.800 0.038 0.000 2.153 224 G HA2 -0.235 3.733 3.960 0.014 0.000 0.252 224 G HA3 -0.235 3.733 3.960 0.014 0.000 0.252 224 G C 0.161 175.082 174.900 0.034 0.000 0.994 224 G CA 0.622 45.739 45.100 0.028 0.000 0.698 224 G HN 0.466 nan 8.290 nan 0.000 0.521 225 L N -0.255 121.002 121.223 0.057 0.000 2.454 225 L HA 0.405 4.754 4.340 0.014 0.000 0.256 225 L C 0.884 177.788 176.870 0.057 0.000 1.136 225 L CA -1.043 53.833 54.840 0.060 0.000 0.804 225 L CB 0.517 42.631 42.059 0.091 0.000 1.181 225 L HN 0.138 nan 8.230 nan 0.000 0.469 226 N N 0.572 119.278 118.700 0.010 0.000 2.415 226 N HA 0.005 4.753 4.740 0.014 0.000 0.246 226 N C 0.489 176.038 175.510 0.064 0.000 1.078 226 N CA 0.014 53.031 53.050 -0.055 0.000 0.942 226 N CB 0.581 38.847 38.487 -0.368 0.000 1.140 226 N HN 0.497 nan 8.380 nan 0.000 0.501 227 F N 6.734 126.681 119.950 -0.005 0.000 2.069 227 F HA 0.012 4.545 4.527 0.010 0.000 0.298 227 F C -0.832 175.002 175.800 0.057 0.000 1.113 227 F CA 1.199 59.221 58.000 0.037 0.000 1.214 227 F CB -0.958 38.072 39.000 0.049 0.000 0.978 227 F HN 0.486 nan 8.300 nan 0.000 0.474 228 P HA -0.194 nan 4.420 nan 0.000 0.216 228 P C 1.349 178.673 177.300 0.040 0.000 1.150 228 P CA 2.055 65.180 63.100 0.042 0.000 0.843 228 P CB -0.331 31.464 31.700 0.159 0.000 0.787 229 H N -1.502 117.510 119.070 -0.096 0.000 2.357 229 H HA -0.046 4.521 4.556 0.018 0.000 0.301 229 H C 2.214 177.462 175.328 -0.134 0.000 1.082 229 H CA 0.900 56.880 56.048 -0.113 0.000 1.342 229 H CB -0.542 29.164 29.762 -0.093 0.000 1.389 229 H HN 0.175 nan 8.280 nan 0.000 0.511 230 G N 1.293 110.077 108.800 -0.027 0.000 2.418 230 G HA2 -0.200 3.768 3.960 0.014 0.000 0.217 230 G HA3 -0.200 3.768 3.960 0.014 0.000 0.217 230 G C 1.593 176.376 174.900 -0.196 0.000 1.158 230 G CA 0.508 45.541 45.100 -0.112 0.000 0.771 230 G HN 0.180 nan 8.290 nan 0.000 0.545 231 I N 1.915 122.278 120.570 -0.344 0.000 2.286 231 I HA -0.123 4.055 4.170 0.014 0.000 0.248 231 I C 3.236 179.271 176.117 -0.135 0.000 1.115 231 I CA 1.129 62.237 61.300 -0.319 0.000 1.392 231 I CB -1.276 36.483 38.000 -0.402 0.000 1.065 231 I HN 0.261 nan 8.210 nan 0.000 0.418 232 A N 0.074 122.840 122.820 -0.090 0.000 1.902 232 A HA -0.276 4.052 4.320 0.014 0.000 0.217 232 A C 2.352 179.947 177.584 0.018 0.000 1.181 232 A CA 1.873 53.888 52.037 -0.036 0.000 0.623 232 A CB -0.762 18.192 19.000 -0.076 0.000 0.818 232 A HN 0.522 nan 8.150 nan 0.000 0.443 233 Q N -0.759 119.036 119.800 -0.010 0.000 2.119 233 Q HA -0.088 4.261 4.340 0.014 0.000 0.201 233 Q C 2.153 178.241 176.000 0.146 0.000 0.972 233 Q CA 1.350 57.197 55.803 0.075 0.000 0.847 233 Q CB -0.309 28.436 28.738 0.012 0.000 0.903 233 Q HN 0.629 nan 8.270 nan 0.000 0.433 234 A N 0.451 123.298 122.820 0.045 0.000 1.930 234 A HA -0.130 4.198 4.320 0.014 0.000 0.217 234 A C 1.975 179.595 177.584 0.060 0.000 1.175 234 A CA 0.959 53.013 52.037 0.028 0.000 0.627 234 A CB -0.533 18.445 19.000 -0.037 0.000 0.815 234 A HN 0.425 nan 8.150 nan 0.000 0.443 235 L N -2.698 118.567 121.223 0.070 0.000 2.056 235 L HA -0.164 4.184 4.340 0.014 0.000 0.207 235 L C 2.477 179.432 176.870 0.141 0.000 1.078 235 L CA 1.398 56.295 54.840 0.095 0.000 0.749 235 L CB -0.476 41.630 42.059 0.079 0.000 0.901 235 L HN 0.738 nan 8.230 nan 0.000 0.433 236 W N 0.873 122.162 121.300 -0.017 0.000 2.350 236 W HA -0.246 4.423 4.660 0.015 0.000 0.289 236 W C 2.247 178.764 176.519 -0.005 0.000 1.215 236 W CA 1.609 58.945 57.345 -0.015 0.000 1.236 236 W CB -0.019 29.421 29.460 -0.033 0.000 1.130 236 W HN 0.101 nan 8.180 nan 0.000 0.541 237 A N -0.305 122.532 122.820 0.028 0.000 2.178 237 A HA 0.376 4.704 4.320 0.014 0.000 0.211 237 A C 1.725 179.258 177.584 -0.084 0.000 1.157 237 A CA 0.959 52.919 52.037 -0.128 0.000 0.780 237 A CB -0.992 18.007 19.000 -0.002 0.000 0.828 237 A HN 0.877 nan 8.150 nan 0.000 0.476 238 G N -0.453 108.343 108.800 -0.007 0.000 2.198 238 G HA2 -0.213 3.755 3.960 0.014 0.000 0.257 238 G HA3 -0.213 3.755 3.960 0.014 0.000 0.257 238 G C 0.483 175.471 174.900 0.147 0.000 1.042 238 G CA 0.545 45.684 45.100 0.064 0.000 0.791 238 G HN 0.325 nan 8.290 nan 0.000 0.502 239 K N -0.956 119.486 120.400 0.071 0.000 2.413 239 K HA 0.252 4.580 4.320 0.014 0.000 0.204 239 K C 0.807 177.369 176.600 -0.063 0.000 1.041 239 K CA -0.448 55.780 56.287 -0.099 0.000 1.082 239 K CB 0.692 33.077 32.500 -0.191 0.000 0.871 239 K HN 0.413 nan 8.250 nan 0.000 0.535 240 L N 2.228 123.540 121.223 0.148 0.000 2.401 240 L HA 0.155 4.504 4.340 0.014 0.000 0.283 240 L C 0.342 177.489 176.870 0.462 0.000 1.151 240 L CA 0.176 55.113 54.840 0.162 0.000 0.942 240 L CB -0.266 41.812 42.059 0.031 0.000 1.283 240 L HN -0.088 nan 8.230 nan 0.000 0.442 241 F N 2.860 122.904 119.950 0.158 0.000 2.569 241 F HA 0.200 4.736 4.527 0.015 0.000 0.295 241 F C 1.217 177.197 175.800 0.301 0.000 1.115 241 F CA 0.071 58.190 58.000 0.198 0.000 1.450 241 F CB -0.503 38.590 39.000 0.155 0.000 1.107 241 F HN 0.568 nan 8.300 nan 0.000 0.563 242 H N -1.855 117.411 119.070 0.325 0.000 2.887 242 H HA 0.476 5.040 4.556 0.013 0.000 0.290 242 H C -1.521 173.866 175.328 0.099 0.000 1.429 242 H CA -0.685 55.502 56.048 0.232 0.000 1.137 242 H CB 1.719 31.573 29.762 0.154 0.000 1.824 242 H HN -0.104 nan 8.280 nan 0.000 0.520 243 I N 1.936 122.466 120.570 -0.067 0.000 2.752 243 I HA 0.122 4.301 4.170 0.014 0.000 0.290 243 I C -1.727 174.390 176.117 0.000 0.000 1.507 243 I CA -0.550 60.742 61.300 -0.013 0.000 1.038 243 I CB 2.061 39.947 38.000 -0.189 0.000 1.390 243 I HN 0.438 nan 8.210 nan 0.000 0.435 244 D N 7.756 128.201 120.400 0.076 0.000 2.256 244 D HA 0.545 5.194 4.640 0.014 0.000 0.240 244 D C -0.793 175.424 176.300 -0.138 0.000 1.062 244 D CA 0.074 54.084 54.000 0.016 0.000 0.832 244 D CB 2.017 42.854 40.800 0.061 0.000 1.135 244 D HN 0.308 nan 8.370 nan 0.000 0.484 245 L N 3.269 124.329 121.223 -0.271 0.000 2.317 245 L HA 0.533 4.881 4.340 0.014 0.000 0.281 245 L C 0.374 177.261 176.870 0.027 0.000 1.024 245 L CA -0.700 53.990 54.840 -0.251 0.000 0.810 245 L CB 0.926 42.545 42.059 -0.732 0.000 1.240 245 L HN 0.429 nan 8.230 nan 0.000 0.427 246 N N 1.428 120.238 118.700 0.184 0.000 3.427 246 N HA 0.520 5.269 4.740 0.014 0.000 0.313 246 N C -1.092 174.487 175.510 0.115 0.000 1.491 246 N CA -0.516 52.648 53.050 0.189 0.000 0.870 246 N CB 1.091 39.625 38.487 0.078 0.000 1.763 246 N HN 0.523 nan 8.380 nan 0.000 0.502 247 G N -1.327 107.489 108.800 0.027 0.000 2.571 247 G HA2 0.574 4.542 3.960 0.014 0.000 0.304 247 G HA3 0.574 4.542 3.960 0.014 0.000 0.304 247 G C -1.745 173.110 174.900 -0.074 0.000 1.314 247 G CA -0.328 44.742 45.100 -0.051 0.000 0.975 247 G HN 0.682 nan 8.290 nan 0.000 0.485 248 Q N -0.313 119.429 119.800 -0.097 0.000 2.315 248 Q HA 0.514 4.862 4.340 0.014 0.000 0.273 248 Q C -0.004 175.937 176.000 -0.099 0.000 1.053 248 Q CA -0.611 55.125 55.803 -0.112 0.000 0.817 248 Q CB 1.895 30.568 28.738 -0.108 0.000 1.326 248 Q HN 0.653 nan 8.270 nan 0.000 0.423 249 S N 1.967 117.601 115.700 -0.109 0.000 2.596 249 S HA 0.668 5.146 4.470 0.014 0.000 0.248 249 S C 0.624 175.183 174.600 -0.069 0.000 1.162 249 S CA 0.236 58.388 58.200 -0.080 0.000 1.185 249 S CB -0.495 62.664 63.200 -0.069 0.000 0.833 249 S HN 1.312 nan 8.310 nan 0.000 0.472 250 G N 1.397 110.158 108.800 -0.065 0.000 2.409 250 G HA2 -0.064 3.905 3.960 0.014 0.000 0.421 250 G HA3 -0.064 3.905 3.960 0.014 0.000 0.421 250 G C -0.798 174.074 174.900 -0.046 0.000 1.259 250 G CA -0.716 44.358 45.100 -0.044 0.000 1.011 250 G HN 0.532 nan 8.290 nan 0.000 0.497 251 I N 2.230 122.787 120.570 -0.022 0.000 2.329 251 I HA 0.428 4.606 4.170 0.014 0.000 0.295 251 I C 0.744 176.859 176.117 -0.004 0.000 1.109 251 I CA 0.211 61.505 61.300 -0.011 0.000 1.297 251 I CB -0.013 37.990 38.000 0.005 0.000 1.433 251 I HN 0.817 nan 8.210 nan 0.000 0.509 252 K N 5.121 125.510 120.400 -0.018 0.000 2.719 252 K HA 0.270 4.599 4.320 0.014 0.000 0.281 252 K C -0.815 175.789 176.600 0.008 0.000 0.991 252 K CA -1.052 55.253 56.287 0.030 0.000 0.760 252 K CB 0.511 33.027 32.500 0.027 0.000 1.438 252 K HN 0.198 nan 8.250 nan 0.000 0.350 253 Y N 0.477 120.792 120.300 0.026 0.000 2.709 253 Y HA 0.130 4.687 4.550 0.012 0.000 0.348 253 Y C 0.118 176.026 175.900 0.013 0.000 1.267 253 Y CA -0.377 57.738 58.100 0.025 0.000 1.486 253 Y CB -0.045 38.441 38.460 0.043 0.000 1.356 253 Y HN 0.582 nan 8.280 nan 0.000 0.639 254 D N 2.197 122.609 120.400 0.021 0.000 2.349 254 D HA 0.009 4.657 4.640 0.014 0.000 0.266 254 D C 0.421 176.641 176.300 -0.133 0.000 1.293 254 D CA 0.359 54.322 54.000 -0.060 0.000 0.926 254 D CB 0.667 41.474 40.800 0.012 0.000 1.090 254 D HN 0.738 nan 8.370 nan 0.000 0.502 255 Q N 1.916 121.529 119.800 -0.312 0.000 2.137 255 Q HA -0.062 4.286 4.340 0.014 0.000 0.198 255 Q C -0.047 175.884 176.000 -0.114 0.000 0.960 255 Q CA 0.514 56.161 55.803 -0.260 0.000 0.847 255 Q CB 0.259 28.805 28.738 -0.319 0.000 0.915 255 Q HN 0.534 nan 8.270 nan 0.000 0.448 256 D N 0.434 120.776 120.400 -0.097 0.000 2.699 256 D HA -0.156 4.492 4.640 0.014 0.000 0.239 256 D C -0.725 175.595 176.300 0.033 0.000 1.136 256 D CA 0.637 54.605 54.000 -0.052 0.000 0.668 256 D CB -1.339 39.383 40.800 -0.129 0.000 1.060 256 D HN 0.220 nan 8.370 nan 0.000 0.429 257 L N -0.342 120.904 121.223 0.039 0.000 2.475 257 L HA 0.238 4.586 4.340 0.014 0.000 0.250 257 L C 1.710 178.695 176.870 0.191 0.000 1.224 257 L CA -0.550 54.350 54.840 0.100 0.000 0.821 257 L CB 0.318 42.391 42.059 0.024 0.000 1.141 257 L HN 0.102 nan 8.230 nan 0.000 0.494 258 R N 0.530 121.143 120.500 0.188 0.000 2.543 258 R HA 0.125 4.473 4.340 0.014 0.000 0.277 258 R C -0.417 175.878 176.300 -0.009 0.000 1.074 258 R CA -0.606 55.506 56.100 0.021 0.000 1.076 258 R CB 0.315 30.567 30.300 -0.080 0.000 0.993 258 R HN 0.335 nan 8.270 nan 0.000 0.459 259 F N 2.448 122.298 119.950 -0.167 0.000 2.629 259 F HA 0.157 4.691 4.527 0.013 0.000 0.377 259 F C 1.406 177.161 175.800 -0.075 0.000 1.101 259 F CA 2.097 60.066 58.000 -0.052 0.000 1.301 259 F CB 0.546 39.618 39.000 0.119 0.000 1.062 259 F HN 0.958 nan 8.300 nan 0.000 0.583 260 G N 2.219 110.493 108.800 -0.877 0.000 2.345 260 G HA2 -0.187 3.782 3.960 0.014 0.000 0.218 260 G HA3 -0.187 3.782 3.960 0.014 0.000 0.218 260 G C -1.880 172.807 174.900 -0.355 0.000 1.058 260 G CA -0.239 44.473 45.100 -0.645 0.000 0.632 260 G HN 0.899 nan 8.290 nan 0.000 0.508 261 P HA 0.636 nan 4.420 nan 0.000 0.274 261 P C 1.161 178.377 177.300 -0.140 0.000 1.246 261 P CA 2.482 65.495 63.100 -0.144 0.000 0.795 261 P CB 0.371 32.023 31.700 -0.080 0.000 1.006 262 G N 0.543 109.281 108.800 -0.104 0.000 2.554 262 G HA2 -0.195 3.774 3.960 0.014 0.000 0.253 262 G HA3 -0.195 3.774 3.960 0.014 0.000 0.253 262 G C 0.059 174.902 174.900 -0.096 0.000 1.172 262 G CA 0.337 45.381 45.100 -0.094 0.000 0.950 262 G HN 0.800 nan 8.290 nan 0.000 0.557 263 D N 1.655 122.000 120.400 -0.092 0.000 2.435 263 D HA 0.377 5.025 4.640 0.014 0.000 0.230 263 D C 1.624 177.865 176.300 -0.098 0.000 1.215 263 D CA -0.252 53.706 54.000 -0.070 0.000 0.947 263 D CB 0.860 41.640 40.800 -0.033 0.000 1.048 263 D HN 0.400 nan 8.370 nan 0.000 0.512 264 L N 5.105 126.258 121.223 -0.117 0.000 2.017 264 L HA -0.089 4.259 4.340 0.014 0.000 0.208 264 L C 2.152 178.948 176.870 -0.124 0.000 1.073 264 L CA 1.628 56.375 54.840 -0.156 0.000 0.745 264 L CB -0.178 41.788 42.059 -0.155 0.000 0.894 264 L HN 0.296 nan 8.230 nan 0.000 0.432 265 R N -0.631 119.816 120.500 -0.087 0.000 2.096 265 R HA -0.110 4.238 4.340 0.014 0.000 0.235 265 R C 2.187 178.523 176.300 0.059 0.000 1.127 265 R CA 1.241 57.293 56.100 -0.080 0.000 0.968 265 R CB -0.612 29.685 30.300 -0.005 0.000 0.861 265 R HN 0.541 nan 8.270 nan 0.000 0.440 266 A N 1.136 124.027 122.820 0.118 0.000 1.933 266 A HA -0.086 4.242 4.320 0.014 0.000 0.218 266 A C 2.340 180.027 177.584 0.172 0.000 1.175 266 A CA 1.592 53.755 52.037 0.210 0.000 0.628 266 A CB -0.452 18.632 19.000 0.140 0.000 0.814 266 A HN 0.389 nan 8.150 nan 0.000 0.444 267 A N -1.181 121.654 122.820 0.026 0.000 1.930 267 A HA -0.009 4.319 4.320 0.014 0.000 0.217 267 A C 2.016 179.611 177.584 0.018 0.000 1.175 267 A CA 1.504 53.523 52.037 -0.031 0.000 0.627 267 A CB -0.656 18.079 19.000 -0.442 0.000 0.815 267 A HN 0.718 nan 8.150 nan 0.000 0.443 268 F N -0.921 118.898 119.950 -0.218 0.000 2.113 268 F HA -0.134 4.400 4.527 0.011 0.000 0.297 268 F C 1.972 177.615 175.800 -0.261 0.000 1.103 268 F CA 1.568 59.365 58.000 -0.340 0.000 1.248 268 F CB -0.450 38.197 39.000 -0.588 0.000 0.999 268 F HN 0.378 nan 8.300 nan 0.000 0.475 269 W N -0.076 121.230 121.300 0.009 0.000 2.425 269 W HA -0.129 4.537 4.660 0.009 0.000 0.277 269 W C 2.146 178.620 176.519 -0.074 0.000 1.231 269 W CA 0.399 57.700 57.345 -0.074 0.000 1.248 269 W CB -0.385 29.108 29.460 0.055 0.000 1.117 269 W HN 0.160 nan 8.180 nan 0.000 0.568 270 L N 0.038 121.389 121.223 0.213 0.000 2.005 270 L HA -0.138 4.211 4.340 0.014 0.000 0.207 270 L C 2.131 179.049 176.870 0.080 0.000 1.072 270 L CA 1.834 56.792 54.840 0.198 0.000 0.744 270 L CB -1.248 41.011 42.059 0.333 0.000 0.895 270 L HN -0.153 nan 8.230 nan 0.000 0.433 271 V N 0.347 120.251 119.914 -0.017 0.000 2.343 271 V HA -0.318 3.811 4.120 0.014 0.000 0.247 271 V C 2.399 178.391 176.094 -0.170 0.000 1.051 271 V CA 1.982 64.179 62.300 -0.170 0.000 1.036 271 V CB -0.898 30.702 31.823 -0.372 0.000 0.654 271 V HN 0.631 nan 8.190 nan 0.000 0.451 272 D N -0.051 120.185 120.400 -0.274 0.000 2.116 272 D HA -0.222 4.427 4.640 0.014 0.000 0.193 272 D C 1.970 178.262 176.300 -0.012 0.000 0.998 272 D CA 1.778 55.657 54.000 -0.201 0.000 0.836 272 D CB -0.180 40.471 40.800 -0.248 0.000 0.951 272 D HN 0.302 nan 8.370 nan 0.000 0.449 273 L N 0.062 121.308 121.223 0.037 0.000 2.027 273 L HA -0.015 4.333 4.340 0.014 0.000 0.206 273 L C 2.253 179.157 176.870 0.057 0.000 1.074 273 L CA 1.489 56.365 54.840 0.060 0.000 0.745 273 L CB -0.706 41.392 42.059 0.064 0.000 0.898 273 L HN 0.203 nan 8.230 nan 0.000 0.433 274 L N -0.560 120.698 121.223 0.060 0.000 2.012 274 L HA -0.190 4.158 4.340 0.014 0.000 0.210 274 L C 2.715 179.671 176.870 0.143 0.000 1.073 274 L CA 1.261 56.166 54.840 0.110 0.000 0.748 274 L CB -0.730 41.420 42.059 0.150 0.000 0.891 274 L HN 0.311 nan 8.230 nan 0.000 0.431 275 E N -0.190 120.071 120.200 0.102 0.000 2.047 275 E HA -0.170 4.188 4.350 0.014 0.000 0.191 275 E C 2.399 179.039 176.600 0.068 0.000 0.987 275 E CA 1.609 58.062 56.400 0.088 0.000 0.799 275 E CB -0.411 29.322 29.700 0.056 0.000 0.752 275 E HN 0.478 nan 8.360 nan 0.000 0.449 276 S N 0.641 116.376 115.700 0.057 0.000 2.423 276 S HA 0.005 4.484 4.470 0.014 0.000 0.231 276 S C 2.036 176.673 174.600 0.061 0.000 1.014 276 S CA 1.037 59.270 58.200 0.056 0.000 0.965 276 S CB -0.002 63.234 63.200 0.061 0.000 0.785 276 S HN 0.203 nan 8.310 nan 0.000 0.495 277 A N 0.638 123.503 122.820 0.074 0.000 2.123 277 A HA 0.525 4.854 4.320 0.014 0.000 0.214 277 A C 1.808 179.445 177.584 0.089 0.000 1.152 277 A CA 0.690 52.776 52.037 0.081 0.000 0.728 277 A CB -1.185 17.867 19.000 0.088 0.000 0.814 277 A HN 1.608 nan 8.150 nan 0.000 0.464 278 G N -1.800 107.053 108.800 0.090 0.000 2.160 278 G HA2 -0.318 3.651 3.960 0.014 0.000 0.244 278 G HA3 -0.318 3.651 3.960 0.014 0.000 0.244 278 G C 0.027 174.977 174.900 0.083 0.000 1.022 278 G CA 0.185 45.325 45.100 0.067 0.000 0.741 278 G HN 1.080 nan 8.290 nan 0.000 0.508 279 Y N 1.236 121.539 120.300 0.005 0.000 2.717 279 Y HA 0.365 4.925 4.550 0.016 0.000 0.330 279 Y C 0.896 176.774 175.900 -0.037 0.000 1.217 279 Y CA 0.478 58.574 58.100 -0.007 0.000 1.506 279 Y CB 0.726 39.186 38.460 -0.000 0.000 1.268 279 Y HN 0.213 nan 8.280 nan 0.000 0.561 280 E N 4.705 124.548 120.200 -0.595 0.000 2.651 280 E HA 0.216 4.575 4.350 0.014 0.000 0.208 280 E C 0.455 176.596 176.600 -0.765 0.000 0.997 280 E CA 0.184 56.253 56.400 -0.552 0.000 1.020 280 E CB 0.485 30.014 29.700 -0.285 0.000 1.052 280 E HN 0.840 nan 8.360 nan 0.000 0.465 281 G N 2.029 109.911 108.800 -1.530 0.000 2.531 281 G HA2 0.451 4.419 3.960 0.014 0.000 0.313 281 G HA3 0.451 4.419 3.960 0.014 0.000 0.313 281 G C -2.658 171.878 174.900 -0.607 0.000 1.238 281 G CA -1.339 43.208 45.100 -0.921 0.000 0.994 281 G HN -0.142 nan 8.290 nan 0.000 0.493 282 P HA 0.245 nan 4.420 nan 0.000 0.269 282 P C -0.498 176.641 177.300 -0.269 0.000 1.215 282 P CA -0.263 62.661 63.100 -0.293 0.000 0.780 282 P CB 0.555 32.157 31.700 -0.164 0.000 0.898 283 R N 1.283 121.576 120.500 -0.346 0.000 2.755 283 R HA 0.199 4.548 4.340 0.014 0.000 0.268 283 R C 0.138 176.018 176.300 -0.702 0.000 1.295 283 R CA -0.179 55.625 56.100 -0.494 0.000 1.379 283 R CB -0.917 29.039 30.300 -0.573 0.000 1.170 283 R HN 0.529 nan 8.270 nan 0.000 0.584 284 H N 2.509 121.166 119.070 -0.687 0.000 2.610 284 H HA 0.139 4.703 4.556 0.013 0.000 0.336 284 H C -0.775 174.081 175.328 -0.786 0.000 1.087 284 H CA -0.161 55.545 56.048 -0.571 0.000 1.405 284 H CB 0.603 30.263 29.762 -0.169 0.000 1.460 284 H HN 0.226 nan 8.280 nan 0.000 0.538 285 F N 3.572 122.978 119.950 -0.907 0.000 2.332 285 F HA 0.093 4.627 4.527 0.012 0.000 0.368 285 F C 0.342 175.803 175.800 -0.564 0.000 1.110 285 F CA -0.859 56.704 58.000 -0.728 0.000 1.087 285 F CB 0.954 39.384 39.000 -0.949 0.000 1.235 285 F HN 0.504 nan 8.300 nan 0.000 0.470 286 D N 5.447 125.754 120.400 -0.156 0.000 2.493 286 D HA 0.226 4.874 4.640 0.014 0.000 0.235 286 D C -0.897 175.500 176.300 0.162 0.000 1.117 286 D CA -0.148 53.864 54.000 0.020 0.000 0.930 286 D CB -0.017 40.874 40.800 0.152 0.000 1.010 286 D HN 0.178 nan 8.370 nan 0.000 0.514 287 F N 0.071 119.976 119.950 -0.075 0.000 2.691 287 F HA 0.724 5.258 4.527 0.011 0.000 0.334 287 F C -1.271 174.487 175.800 -0.070 0.000 1.107 287 F CA -1.401 56.569 58.000 -0.051 0.000 0.991 287 F CB 1.202 40.203 39.000 0.002 0.000 1.400 287 F HN -0.197 nan 8.300 nan 0.000 0.503 288 K N 1.704 121.768 120.400 -0.560 0.000 2.578 288 K HA 0.424 4.752 4.320 0.014 0.000 0.250 288 K C -2.960 173.417 176.600 -0.370 0.000 0.955 288 K CA -1.846 54.069 56.287 -0.620 0.000 0.825 288 K CB 2.159 34.239 32.500 -0.700 0.000 1.151 288 K HN 0.294 nan 8.250 nan 0.000 0.432 289 P HA 0.101 nan 4.420 nan 0.000 0.267 289 P C -2.519 174.885 177.300 0.174 0.000 1.209 289 P CA -1.175 61.903 63.100 -0.038 0.000 0.763 289 P CB -0.003 31.646 31.700 -0.085 0.000 0.816 290 P HA -0.070 nan 4.420 nan 0.000 0.266 290 P C 0.945 178.336 177.300 0.152 0.000 1.186 290 P CA 0.171 63.405 63.100 0.223 0.000 0.767 290 P CB 0.377 32.157 31.700 0.133 0.000 0.820 291 R N 1.197 121.780 120.500 0.138 0.000 2.339 291 R HA -0.042 4.307 4.340 0.014 0.000 0.199 291 R C 0.767 177.011 176.300 -0.093 0.000 1.018 291 R CA 1.354 57.386 56.100 -0.114 0.000 1.036 291 R CB -1.016 29.151 30.300 -0.223 0.000 0.899 291 R HN 0.461 nan 8.270 nan 0.000 0.473 292 T N -2.601 111.937 114.554 -0.027 0.000 3.088 292 T HA 0.078 4.436 4.350 0.014 0.000 0.259 292 T C 0.287 174.953 174.700 -0.057 0.000 1.122 292 T CA -0.080 61.999 62.100 -0.035 0.000 1.095 292 T CB 0.115 68.982 68.868 -0.003 0.000 0.930 292 T HN 0.152 nan 8.240 nan 0.000 0.508 293 E N 2.915 123.074 120.200 -0.070 0.000 2.283 293 E HA 0.412 4.770 4.350 0.014 0.000 0.267 293 E C -0.309 176.191 176.600 -0.168 0.000 1.045 293 E CA -0.571 55.778 56.400 -0.086 0.000 0.884 293 E CB 1.059 30.727 29.700 -0.054 0.000 1.106 293 E HN 0.584 nan 8.360 nan 0.000 0.408 294 D N -0.480 119.829 120.400 -0.151 0.000 2.530 294 D HA 0.098 4.746 4.640 0.014 0.000 0.282 294 D C 0.695 176.854 176.300 -0.235 0.000 1.204 294 D CA -0.499 53.356 54.000 -0.241 0.000 1.093 294 D CB -0.086 40.644 40.800 -0.117 0.000 1.154 294 D HN 0.183 nan 8.370 nan 0.000 0.593 295 F N -0.206 119.728 119.950 -0.027 0.000 2.407 295 F HA 0.017 4.552 4.527 0.014 0.000 0.299 295 F C 1.803 177.628 175.800 0.041 0.000 1.097 295 F CA 0.647 58.625 58.000 -0.036 0.000 1.422 295 F CB -0.470 38.587 39.000 0.095 0.000 1.067 295 F HN 0.195 nan 8.300 nan 0.000 0.539 296 D N -0.531 120.019 120.400 0.250 0.000 2.183 296 D HA -0.072 4.576 4.640 0.014 0.000 0.203 296 D C 2.536 178.928 176.300 0.154 0.000 0.969 296 D CA 1.302 55.445 54.000 0.238 0.000 0.842 296 D CB -0.640 40.252 40.800 0.154 0.000 0.957 296 D HN 0.296 nan 8.370 nan 0.000 0.484 297 G N 0.212 109.050 108.800 0.062 0.000 2.408 297 G HA2 -0.133 3.835 3.960 0.014 0.000 0.215 297 G HA3 -0.133 3.835 3.960 0.014 0.000 0.215 297 G C 1.826 176.725 174.900 -0.001 0.000 1.156 297 G CA 0.310 45.428 45.100 0.030 0.000 0.793 297 G HN 0.195 nan 8.290 nan 0.000 0.535 298 V N -0.076 119.774 119.914 -0.108 0.000 2.287 298 V HA -0.201 3.928 4.120 0.014 0.000 0.248 298 V C 2.415 178.332 176.094 -0.294 0.000 1.053 298 V CA 1.916 64.053 62.300 -0.273 0.000 1.027 298 V CB -0.553 30.976 31.823 -0.490 0.000 0.646 298 V HN 0.649 nan 8.190 nan 0.000 0.447 299 W N -0.545 120.814 121.300 0.098 0.000 2.476 299 W HA 0.162 4.832 4.660 0.016 0.000 0.281 299 W C 2.529 179.058 176.519 0.017 0.000 1.230 299 W CA 0.628 57.992 57.345 0.032 0.000 1.287 299 W CB -0.463 29.004 29.460 0.012 0.000 1.108 299 W HN 0.138 nan 8.180 nan 0.000 0.567 300 A N -0.216 122.730 122.820 0.210 0.000 1.933 300 A HA -0.203 4.125 4.320 0.014 0.000 0.218 300 A C 2.030 179.661 177.584 0.079 0.000 1.175 300 A CA 2.092 54.204 52.037 0.125 0.000 0.628 300 A CB -1.118 17.941 19.000 0.097 0.000 0.814 300 A HN 0.174 nan 8.150 nan 0.000 0.444 301 S N -0.594 115.165 115.700 0.099 0.000 2.355 301 S HA -0.017 4.461 4.470 0.014 0.000 0.222 301 S C 2.254 176.867 174.600 0.020 0.000 1.031 301 S CA 1.449 59.722 58.200 0.122 0.000 0.993 301 S CB -0.476 62.898 63.200 0.290 0.000 0.859 301 S HN 0.799 nan 8.310 nan 0.000 0.453 302 A N 1.323 124.206 122.820 0.106 0.000 1.908 302 A HA 0.057 4.386 4.320 0.014 0.000 0.218 302 A C 2.390 179.889 177.584 -0.142 0.000 1.181 302 A CA 2.026 54.035 52.037 -0.046 0.000 0.627 302 A CB -1.285 17.687 19.000 -0.046 0.000 0.818 302 A HN 0.694 nan 8.150 nan 0.000 0.445 303 A N -0.601 122.190 122.820 -0.048 0.000 1.930 303 A HA 0.151 4.479 4.320 0.014 0.000 0.217 303 A C 2.410 179.917 177.584 -0.128 0.000 1.175 303 A CA 1.821 53.824 52.037 -0.056 0.000 0.627 303 A CB -1.360 17.649 19.000 0.016 0.000 0.815 303 A HN 0.769 nan 8.150 nan 0.000 0.443 304 G N -0.885 107.838 108.800 -0.128 0.000 2.450 304 G HA2 -0.273 3.696 3.960 0.014 0.000 0.220 304 G HA3 -0.273 3.696 3.960 0.014 0.000 0.220 304 G C 1.558 176.304 174.900 -0.256 0.000 1.130 304 G CA 1.266 46.278 45.100 -0.146 0.000 0.760 304 G HN 0.510 nan 8.290 nan 0.000 0.557 305 C N 0.563 119.586 119.300 -0.462 0.000 2.413 305 C HA -0.059 4.409 4.460 0.014 0.000 0.276 305 C C 3.057 177.586 174.990 -0.768 0.000 1.236 305 C CA 1.407 59.954 59.018 -0.784 0.000 1.735 305 C CB -0.805 25.986 27.740 -1.581 0.000 2.031 305 C HN 0.499 nan 8.230 nan 0.000 0.474 306 M N -0.272 118.859 119.600 -0.782 0.000 2.193 306 M HA -0.083 4.405 4.480 0.014 0.000 0.265 306 M C 2.406 178.549 176.300 -0.263 0.000 1.071 306 M CA 1.291 56.103 55.300 -0.813 0.000 1.140 306 M CB -0.683 31.442 32.600 -0.793 0.000 1.369 306 M HN 0.353 nan 8.290 nan 0.000 0.423 307 R N 1.117 121.532 120.500 -0.141 0.000 2.083 307 R HA -0.173 4.176 4.340 0.014 0.000 0.237 307 R C 1.824 178.087 176.300 -0.061 0.000 1.137 307 R CA 2.004 58.083 56.100 -0.035 0.000 0.951 307 R CB -0.226 30.056 30.300 -0.030 0.000 0.851 307 R HN 0.327 nan 8.270 nan 0.000 0.434 308 N N -0.154 118.513 118.700 -0.055 0.000 2.149 308 N HA -0.215 4.533 4.740 0.014 0.000 0.188 308 N C 1.480 177.049 175.510 0.099 0.000 1.019 308 N CA 1.313 54.337 53.050 -0.042 0.000 0.857 308 N CB -0.546 37.895 38.487 -0.077 0.000 0.997 308 N HN 0.337 nan 8.380 nan 0.000 0.426 309 Y N 1.491 121.898 120.300 0.178 0.000 2.181 309 Y HA -0.037 4.521 4.550 0.013 0.000 0.288 309 Y C 2.171 178.200 175.900 0.215 0.000 1.146 309 Y CA 1.235 59.532 58.100 0.328 0.000 1.164 309 Y CB -0.328 38.333 38.460 0.335 0.000 0.982 309 Y HN -0.024 nan 8.280 nan 0.000 0.515 310 L N -0.573 120.884 121.223 0.391 0.000 2.046 310 L HA -0.238 4.110 4.340 0.014 0.000 0.208 310 L C 2.323 179.208 176.870 0.024 0.000 1.077 310 L CA 1.429 56.455 54.840 0.309 0.000 0.747 310 L CB -0.555 41.717 42.059 0.355 0.000 0.896 310 L HN 0.265 nan 8.230 nan 0.000 0.432 311 I N -0.886 119.510 120.570 -0.289 0.000 2.252 311 I HA -0.275 3.904 4.170 0.014 0.000 0.245 311 I C 2.334 178.361 176.117 -0.149 0.000 1.102 311 I CA 0.842 61.844 61.300 -0.496 0.000 1.385 311 I CB -0.189 37.476 38.000 -0.559 0.000 1.064 311 I HN 0.183 nan 8.210 nan 0.000 0.414 312 L N 0.971 122.133 121.223 -0.101 0.000 2.093 312 L HA -0.189 4.159 4.340 0.014 0.000 0.208 312 L C 2.454 179.271 176.870 -0.089 0.000 1.085 312 L CA 1.705 56.510 54.840 -0.058 0.000 0.755 312 L CB -1.075 40.923 42.059 -0.101 0.000 0.904 312 L HN 0.211 nan 8.230 nan 0.000 0.435 313 K N -0.205 120.127 120.400 -0.112 0.000 2.063 313 K HA -0.251 4.078 4.320 0.014 0.000 0.208 313 K C 2.090 178.712 176.600 0.037 0.000 1.048 313 K CA 1.779 58.028 56.287 -0.063 0.000 0.928 313 K CB -0.065 32.472 32.500 0.061 0.000 0.713 313 K HN 0.393 nan 8.250 nan 0.000 0.442 314 E N 0.163 120.424 120.200 0.101 0.000 2.051 314 E HA -0.216 4.142 4.350 0.014 0.000 0.192 314 E C 1.990 178.681 176.600 0.153 0.000 0.991 314 E CA 0.978 57.472 56.400 0.157 0.000 0.799 314 E CB 0.101 29.956 29.700 0.259 0.000 0.748 314 E HN 0.198 nan 8.360 nan 0.000 0.449 315 R N 0.240 120.836 120.500 0.161 0.000 2.096 315 R HA -0.086 4.263 4.340 0.014 0.000 0.235 315 R C 2.200 178.690 176.300 0.316 0.000 1.127 315 R CA 1.176 57.426 56.100 0.250 0.000 0.968 315 R CB -0.997 29.456 30.300 0.255 0.000 0.861 315 R HN 0.303 nan 8.270 nan 0.000 0.440 316 A N 1.260 124.175 122.820 0.157 0.000 1.873 316 A HA 0.022 4.350 4.320 0.014 0.000 0.215 316 A C 2.428 180.077 177.584 0.107 0.000 1.186 316 A CA 1.613 53.649 52.037 -0.002 0.000 0.616 316 A CB -0.606 18.180 19.000 -0.356 0.000 0.823 316 A HN 0.315 nan 8.150 nan 0.000 0.442 317 A N 0.080 122.940 122.820 0.067 0.000 1.883 317 A HA 0.100 4.428 4.320 0.014 0.000 0.217 317 A C 2.536 180.147 177.584 0.045 0.000 1.186 317 A CA 2.360 54.431 52.037 0.057 0.000 0.624 317 A CB -1.160 17.878 19.000 0.064 0.000 0.822 317 A HN 1.102 nan 8.150 nan 0.000 0.444 318 A N -1.035 121.831 122.820 0.078 0.000 1.883 318 A HA -0.099 4.229 4.320 0.014 0.000 0.217 318 A C 2.068 179.523 177.584 -0.216 0.000 1.186 318 A CA 1.810 53.880 52.037 0.055 0.000 0.624 318 A CB -0.818 18.314 19.000 0.220 0.000 0.822 318 A HN 0.813 nan 8.150 nan 0.000 0.444 319 F N 0.770 120.431 119.950 -0.482 0.000 2.095 319 F HA -0.200 4.336 4.527 0.016 0.000 0.298 319 F C 2.362 178.003 175.800 -0.266 0.000 1.104 319 F CA 2.068 59.647 58.000 -0.701 0.000 1.232 319 F CB -0.159 38.746 39.000 -0.159 0.000 0.987 319 F HN 0.077 nan 8.300 nan 0.000 0.475 320 R N 0.415 120.722 120.500 -0.323 0.000 2.119 320 R HA 0.067 4.415 4.340 0.014 0.000 0.222 320 R C 2.357 178.529 176.300 -0.214 0.000 1.088 320 R CA 1.009 56.911 56.100 -0.331 0.000 0.984 320 R CB -1.240 29.010 30.300 -0.084 0.000 0.884 320 R HN 0.436 nan 8.270 nan 0.000 0.447 321 A N 1.375 124.115 122.820 -0.133 0.000 1.930 321 A HA -0.114 4.214 4.320 0.014 0.000 0.217 321 A C 0.843 178.390 177.584 -0.062 0.000 1.175 321 A CA 0.376 52.374 52.037 -0.066 0.000 0.627 321 A CB -0.388 18.603 19.000 -0.015 0.000 0.815 321 A HN 0.157 nan 8.150 nan 0.000 0.443 322 D N 0.148 120.499 120.400 -0.081 0.000 2.570 322 D HA 0.038 4.687 4.640 0.014 0.000 0.243 322 D C -1.591 174.691 176.300 -0.029 0.000 1.171 322 D CA -1.269 52.728 54.000 -0.004 0.000 0.879 322 D CB 0.907 41.761 40.800 0.090 0.000 1.143 322 D HN 0.094 nan 8.370 nan 0.000 0.511 323 P HA -0.101 nan 4.420 nan 0.000 0.218 323 P C 1.102 178.406 177.300 0.006 0.000 1.149 323 P CA 0.753 63.852 63.100 -0.001 0.000 0.817 323 P CB 0.232 31.939 31.700 0.011 0.000 0.785 324 E N -0.215 120.003 120.200 0.030 0.000 2.153 324 E HA -0.127 4.232 4.350 0.014 0.000 0.194 324 E C 1.695 178.317 176.600 0.037 0.000 0.988 324 E CA 0.922 57.348 56.400 0.044 0.000 0.811 324 E CB -0.289 29.453 29.700 0.071 0.000 0.746 324 E HN -0.042 nan 8.360 nan 0.000 0.466 325 V N 1.053 120.968 119.914 0.002 0.000 2.323 325 V HA -0.214 3.914 4.120 0.014 0.000 0.244 325 V C 2.391 178.440 176.094 -0.075 0.000 1.041 325 V CA 1.482 63.742 62.300 -0.067 0.000 1.025 325 V CB -0.459 31.164 31.823 -0.334 0.000 0.656 325 V HN 0.299 nan 8.190 nan 0.000 0.451 326 Q N -0.026 119.724 119.800 -0.084 0.000 2.181 326 Q HA -0.266 4.082 4.340 0.014 0.000 0.205 326 Q C 2.197 178.191 176.000 -0.010 0.000 0.980 326 Q CA 1.969 57.741 55.803 -0.052 0.000 0.862 326 Q CB -0.322 28.390 28.738 -0.043 0.000 0.905 326 Q HN 0.806 nan 8.270 nan 0.000 0.429 327 E N -0.098 120.104 120.200 0.003 0.000 2.107 327 E HA -0.079 4.279 4.350 0.014 0.000 0.191 327 E C 1.808 178.428 176.600 0.033 0.000 0.982 327 E CA 0.763 57.174 56.400 0.018 0.000 0.809 327 E CB 0.062 29.774 29.700 0.021 0.000 0.756 327 E HN 0.277 nan 8.360 nan 0.000 0.459 328 A N 1.042 123.889 122.820 0.045 0.000 1.930 328 A HA -0.108 4.220 4.320 0.014 0.000 0.217 328 A C 2.151 179.790 177.584 0.091 0.000 1.175 328 A CA 0.865 52.948 52.037 0.078 0.000 0.627 328 A CB -0.515 18.552 19.000 0.112 0.000 0.815 328 A HN 0.298 nan 8.150 nan 0.000 0.443 329 L N -1.086 120.180 121.223 0.071 0.000 2.056 329 L HA -0.172 4.176 4.340 0.014 0.000 0.207 329 L C 2.870 179.783 176.870 0.072 0.000 1.078 329 L CA 1.373 56.263 54.840 0.083 0.000 0.749 329 L CB -0.464 41.623 42.059 0.046 0.000 0.901 329 L HN 0.348 nan 8.230 nan 0.000 0.433 330 R N -0.058 120.469 120.500 0.046 0.000 2.096 330 R HA -0.124 4.224 4.340 0.014 0.000 0.235 330 R C 2.400 178.722 176.300 0.036 0.000 1.127 330 R CA 1.278 57.400 56.100 0.037 0.000 0.968 330 R CB -0.506 29.809 30.300 0.024 0.000 0.861 330 R HN 0.342 nan 8.270 nan 0.000 0.440 331 A N 1.172 124.014 122.820 0.037 0.000 1.972 331 A HA -0.072 4.256 4.320 0.014 0.000 0.219 331 A C 2.131 179.722 177.584 0.012 0.000 1.169 331 A CA 1.678 53.729 52.037 0.023 0.000 0.635 331 A CB -0.324 18.692 19.000 0.026 0.000 0.810 331 A HN 0.384 nan 8.150 nan 0.000 0.446 332 A N -2.124 120.730 122.820 0.056 0.000 2.275 332 A HA 0.411 4.739 4.320 0.014 0.000 0.212 332 A C 1.083 178.727 177.584 0.101 0.000 1.201 332 A CA 0.526 52.606 52.037 0.071 0.000 0.843 332 A CB -0.135 19.036 19.000 0.285 0.000 0.873 332 A HN 0.406 nan 8.150 nan 0.000 0.492 333 R N -2.258 118.283 120.500 0.068 0.000 3.776 333 R HA -0.141 4.207 4.340 0.014 0.000 0.312 333 R C 0.681 177.029 176.300 0.080 0.000 1.181 333 R CA 0.637 56.774 56.100 0.061 0.000 0.836 333 R CB -2.516 27.811 30.300 0.044 0.000 1.324 333 R HN 0.378 nan 8.270 nan 0.000 0.501 334 L N 0.769 122.049 121.223 0.094 0.000 2.265 334 L HA -0.164 4.184 4.340 0.014 0.000 0.215 334 L C 1.985 178.883 176.870 0.047 0.000 1.117 334 L CA 2.499 57.384 54.840 0.076 0.000 0.782 334 L CB -0.886 41.218 42.059 0.076 0.000 0.914 334 L HN 0.430 nan 8.230 nan 0.000 0.441 335 D N -1.196 119.229 120.400 0.042 0.000 2.162 335 D HA -0.186 4.462 4.640 0.014 0.000 0.203 335 D C 1.712 178.028 176.300 0.027 0.000 0.967 335 D CA 0.651 54.669 54.000 0.030 0.000 0.840 335 D CB -0.340 40.476 40.800 0.026 0.000 0.972 335 D HN 0.322 nan 8.370 nan 0.000 0.482 336 E N -0.395 119.824 120.200 0.031 0.000 2.268 336 E HA -0.076 4.282 4.350 0.014 0.000 0.195 336 E C 1.974 178.588 176.600 0.024 0.000 0.995 336 E CA 0.055 56.471 56.400 0.027 0.000 0.836 336 E CB -0.051 29.667 29.700 0.030 0.000 0.763 336 E HN 0.145 nan 8.360 nan 0.000 0.491 337 L N 0.510 121.749 121.223 0.027 0.000 2.131 337 L HA -0.096 4.252 4.340 0.014 0.000 0.210 337 L C 2.015 178.890 176.870 0.008 0.000 1.092 337 L CA 1.695 56.544 54.840 0.015 0.000 0.759 337 L CB -0.270 41.797 42.059 0.013 0.000 0.903 337 L HN -0.016 nan 8.230 nan 0.000 0.435 338 A N -1.567 121.262 122.820 0.014 0.000 2.208 338 A HA 0.014 4.342 4.320 0.014 0.000 0.209 338 A C 1.055 178.650 177.584 0.018 0.000 1.161 338 A CA 0.019 52.066 52.037 0.016 0.000 0.782 338 A CB -0.474 18.538 19.000 0.020 0.000 0.816 338 A HN 0.556 nan 8.150 nan 0.000 0.477 339 Q N 0.976 120.786 119.800 0.016 0.000 2.279 339 Q HA 0.333 4.681 4.340 0.014 0.000 0.256 339 Q C -2.387 173.621 176.000 0.012 0.000 0.937 339 Q CA -2.097 53.715 55.803 0.015 0.000 0.933 339 Q CB 0.519 29.266 28.738 0.015 0.000 1.189 339 Q HN 0.181 nan 8.270 nan 0.000 0.417 340 P HA -0.075 nan 4.420 nan 0.000 0.265 340 P C 0.179 177.482 177.300 0.005 0.000 1.187 340 P CA 0.304 63.411 63.100 0.011 0.000 0.766 340 P CB 0.681 32.388 31.700 0.012 0.000 0.820 341 T N 0.978 115.532 114.554 -0.000 0.000 2.777 341 T HA -0.006 4.353 4.350 0.014 0.000 0.266 341 T C 0.986 175.681 174.700 -0.010 0.000 1.040 341 T CA 1.624 63.719 62.100 -0.008 0.000 1.141 341 T CB -0.066 68.792 68.868 -0.015 0.000 0.868 341 T HN 0.552 nan 8.240 nan 0.000 0.444 342 A N 0.643 123.459 122.820 -0.006 0.000 3.355 342 A HA 0.652 4.980 4.320 0.014 0.000 0.290 342 A C 1.459 179.042 177.584 -0.002 0.000 0.973 342 A CA -0.050 51.983 52.037 -0.007 0.000 0.933 342 A CB 0.016 19.009 19.000 -0.013 0.000 1.138 342 A HN 0.334 nan 8.150 nan 0.000 0.490 343 G N 0.661 109.462 108.800 0.002 0.000 2.498 343 G HA2 -0.172 3.796 3.960 0.014 0.000 0.219 343 G HA3 -0.172 3.796 3.960 0.014 0.000 0.219 343 G C 0.834 175.735 174.900 0.003 0.000 1.119 343 G CA 1.265 46.368 45.100 0.004 0.000 0.766 343 G HN 0.680 nan 8.290 nan 0.000 0.552 344 D N 0.083 120.484 120.400 0.001 0.000 2.355 344 D HA 0.256 4.904 4.640 0.014 0.000 0.218 344 D C 1.295 177.594 176.300 -0.001 0.000 1.004 344 D CA 0.720 54.721 54.000 0.001 0.000 0.880 344 D CB -0.076 40.725 40.800 0.002 0.000 0.911 344 D HN 0.588 nan 8.370 nan 0.000 0.528 345 G N 0.176 108.974 108.800 -0.003 0.000 2.612 345 G HA2 -0.195 3.773 3.960 0.014 0.000 0.686 345 G HA3 -0.195 3.773 3.960 0.014 0.000 0.686 345 G C 0.015 174.909 174.900 -0.010 0.000 1.274 345 G CA -0.230 44.867 45.100 -0.006 0.000 0.849 345 G HN 0.200 nan 8.290 nan 0.000 0.595 346 L N -0.010 121.205 121.223 -0.013 0.000 2.005 346 L HA -0.087 4.261 4.340 0.014 0.000 0.207 346 L C 3.008 179.866 176.870 -0.020 0.000 1.072 346 L CA 2.824 57.652 54.840 -0.019 0.000 0.744 346 L CB -0.457 41.591 42.059 -0.019 0.000 0.895 346 L HN 0.897 nan 8.230 nan 0.000 0.433 347 Q N -0.420 119.371 119.800 -0.016 0.000 2.045 347 Q HA -0.262 4.086 4.340 0.014 0.000 0.206 347 Q C 2.139 178.131 176.000 -0.012 0.000 0.991 347 Q CA 2.637 58.432 55.803 -0.015 0.000 0.851 347 Q CB -0.269 28.462 28.738 -0.010 0.000 0.911 347 Q HN 0.619 nan 8.270 nan 0.000 0.418 348 A N 0.157 122.972 122.820 -0.008 0.000 1.883 348 A HA -0.212 4.116 4.320 0.014 0.000 0.217 348 A C 2.008 179.588 177.584 -0.006 0.000 1.186 348 A CA 1.653 53.687 52.037 -0.004 0.000 0.624 348 A CB -0.992 18.007 19.000 -0.002 0.000 0.822 348 A HN 0.513 nan 8.150 nan 0.000 0.444 349 L N -0.282 120.934 121.223 -0.013 0.000 2.079 349 L HA -0.105 4.244 4.340 0.014 0.000 0.210 349 L C 2.156 179.011 176.870 -0.025 0.000 1.081 349 L CA 1.693 56.522 54.840 -0.018 0.000 0.752 349 L CB -0.448 41.595 42.059 -0.027 0.000 0.896 349 L HN 0.402 nan 8.230 nan 0.000 0.433 350 L N -0.353 120.852 121.223 -0.031 0.000 2.201 350 L HA -0.043 4.306 4.340 0.014 0.000 0.212 350 L C -0.064 176.792 176.870 -0.024 0.000 1.105 350 L CA 1.081 55.895 54.840 -0.042 0.000 0.775 350 L CB -1.758 40.275 42.059 -0.044 0.000 0.913 350 L HN 0.220 nan 8.230 nan 0.000 0.440 351 P HA 0.036 nan 4.420 nan 0.000 0.266 351 P C -0.232 177.078 177.300 0.017 0.000 1.381 351 P CA 0.162 63.264 63.100 0.005 0.000 0.940 351 P CB 0.023 31.725 31.700 0.003 0.000 1.435 352 D N -0.159 120.252 120.400 0.019 0.000 2.411 352 D HA 0.122 4.771 4.640 0.014 0.000 0.225 352 D C 1.366 177.703 176.300 0.061 0.000 1.156 352 D CA -0.200 53.820 54.000 0.033 0.000 0.874 352 D CB 0.418 41.232 40.800 0.023 0.000 1.034 352 D HN 0.056 nan 8.370 nan 0.000 0.502 353 R N 1.508 122.049 120.500 0.067 0.000 2.152 353 R HA -0.095 4.253 4.340 0.014 0.000 0.232 353 R C 1.669 178.038 176.300 0.115 0.000 1.117 353 R CA 1.083 57.239 56.100 0.093 0.000 0.981 353 R CB -0.097 30.245 30.300 0.071 0.000 0.870 353 R HN 0.430 nan 8.270 nan 0.000 0.451 354 S N -0.558 115.203 115.700 0.102 0.000 2.650 354 S HA 0.140 4.618 4.470 0.014 0.000 0.219 354 S C 1.447 176.142 174.600 0.158 0.000 0.960 354 S CA 0.429 58.710 58.200 0.136 0.000 0.925 354 S CB 0.576 63.841 63.200 0.108 0.000 0.775 354 S HN 0.276 nan 8.310 nan 0.000 0.525 355 A N -0.560 122.325 122.820 0.107 0.000 2.252 355 A HA 0.624 4.953 4.320 0.014 0.000 0.213 355 A C 1.064 178.695 177.584 0.078 0.000 1.188 355 A CA -0.054 51.990 52.037 0.013 0.000 0.863 355 A CB -0.102 18.899 19.000 0.003 0.000 0.893 355 A HN 0.611 nan 8.150 nan 0.000 0.495 356 F N -1.462 118.491 119.950 0.004 0.000 1.759 356 F HA 0.189 4.724 4.527 0.013 0.000 0.239 356 F C 1.471 177.334 175.800 0.106 0.000 1.234 356 F CA 0.621 58.642 58.000 0.035 0.000 1.313 356 F CB -0.277 38.719 39.000 -0.005 0.000 1.912 356 F HN 0.040 nan 8.300 nan 0.000 0.254 357 E N 0.802 121.156 120.200 0.256 0.000 2.049 357 E HA -0.201 4.158 4.350 0.014 0.000 0.198 357 E C 0.696 177.325 176.600 0.049 0.000 1.007 357 E CA 2.106 58.580 56.400 0.123 0.000 0.809 357 E CB -0.163 29.631 29.700 0.157 0.000 0.749 357 E HN 0.336 nan 8.360 nan 0.000 0.450 358 D N -0.991 119.462 120.400 0.089 0.000 2.388 358 D HA 0.057 4.705 4.640 0.014 0.000 0.221 358 D C -0.585 175.770 176.300 0.091 0.000 1.133 358 D CA -0.169 53.870 54.000 0.063 0.000 0.831 358 D CB -0.134 40.703 40.800 0.061 0.000 0.962 358 D HN 0.024 nan 8.370 nan 0.000 0.502 359 F N 1.817 121.734 119.950 -0.055 0.000 2.412 359 F HA 0.217 4.752 4.527 0.013 0.000 0.348 359 F C 0.331 176.084 175.800 -0.078 0.000 1.102 359 F CA -0.726 57.242 58.000 -0.055 0.000 1.196 359 F CB 0.941 39.910 39.000 -0.051 0.000 1.144 359 F HN -0.302 nan 8.300 nan 0.000 0.541 360 D N 8.166 128.088 120.400 -0.797 0.000 2.485 360 D HA 0.312 4.960 4.640 0.014 0.000 0.229 360 D C -1.955 173.820 176.300 -0.876 0.000 1.101 360 D CA -2.425 51.211 54.000 -0.607 0.000 0.906 360 D CB 1.374 41.952 40.800 -0.370 0.000 1.019 360 D HN 0.220 nan 8.370 nan 0.000 0.516 361 P HA -0.109 nan 4.420 nan 0.000 0.216 361 P C 0.839 178.027 177.300 -0.186 0.000 1.153 361 P CA 0.871 63.812 63.100 -0.264 0.000 0.858 361 P CB 0.472 32.179 31.700 0.012 0.000 0.789 362 D N -0.573 119.726 120.400 -0.168 0.000 2.117 362 D HA -0.121 4.528 4.640 0.014 0.000 0.197 362 D C 2.006 178.230 176.300 -0.126 0.000 0.987 362 D CA 1.618 55.550 54.000 -0.114 0.000 0.829 362 D CB -0.731 40.012 40.800 -0.095 0.000 0.961 362 D HN 0.094 nan 8.370 nan 0.000 0.460 363 A N 1.125 123.836 122.820 -0.182 0.000 1.898 363 A HA -0.010 4.318 4.320 0.014 0.000 0.216 363 A C 2.320 179.821 177.584 -0.139 0.000 1.181 363 A CA 2.101 54.043 52.037 -0.157 0.000 0.620 363 A CB -0.589 18.300 19.000 -0.184 0.000 0.819 363 A HN 0.241 nan 8.150 nan 0.000 0.442 364 A N -0.266 122.442 122.820 -0.187 0.000 1.929 364 A HA 0.261 4.589 4.320 0.014 0.000 0.216 364 A C 2.442 180.010 177.584 -0.027 0.000 1.176 364 A CA 1.710 53.700 52.037 -0.079 0.000 0.628 364 A CB -0.884 18.113 19.000 -0.006 0.000 0.816 364 A HN 1.022 nan 8.150 nan 0.000 0.444 365 A N -0.064 122.735 122.820 -0.034 0.000 2.019 365 A HA 0.182 4.510 4.320 0.014 0.000 0.219 365 A C 2.325 179.892 177.584 -0.029 0.000 1.164 365 A CA 1.746 53.774 52.037 -0.015 0.000 0.644 365 A CB -0.786 18.206 19.000 -0.014 0.000 0.805 365 A HN 1.051 nan 8.150 nan 0.000 0.449 366 A N -0.364 122.430 122.820 -0.043 0.000 2.172 366 A HA 0.009 4.338 4.320 0.014 0.000 0.216 366 A C 1.289 178.847 177.584 -0.044 0.000 1.154 366 A CA 0.131 52.142 52.037 -0.042 0.000 0.701 366 A CB -0.246 18.726 19.000 -0.047 0.000 0.789 366 A HN 0.533 nan 8.150 nan 0.000 0.465 367 R N 0.438 120.911 120.500 -0.045 0.000 2.316 367 R HA 0.348 4.697 4.340 0.014 0.000 0.314 367 R C 0.614 176.867 176.300 -0.078 0.000 1.069 367 R CA 0.215 56.283 56.100 -0.053 0.000 0.959 367 R CB 0.605 30.878 30.300 -0.045 0.000 0.987 367 R HN 0.308 nan 8.270 nan 0.000 0.446 368 G N 2.375 111.122 108.800 -0.087 0.000 2.467 368 G HA2 0.081 4.049 3.960 0.014 0.000 0.257 368 G HA3 0.081 4.049 3.960 0.014 0.000 0.257 368 G C 0.869 175.641 174.900 -0.213 0.000 1.227 368 G CA -0.636 44.391 45.100 -0.123 0.000 0.835 368 G HN 0.476 nan 8.290 nan 0.000 0.556 369 M N 1.974 121.356 119.600 -0.364 0.000 2.492 369 M HA 0.122 4.610 4.480 0.014 0.000 0.262 369 M C 2.159 178.057 176.300 -0.670 0.000 1.090 369 M CA 0.618 55.465 55.300 -0.754 0.000 1.110 369 M CB -1.062 30.635 32.600 -1.505 0.000 1.407 369 M HN 1.203 nan 8.290 nan 0.000 0.470 370 A N 0.037 122.658 122.820 -0.330 0.000 2.832 370 A HA -0.226 4.102 4.320 0.014 0.000 0.280 370 A C 0.907 178.507 177.584 0.026 0.000 1.464 370 A CA 0.736 52.705 52.037 -0.113 0.000 0.804 370 A CB -2.612 16.350 19.000 -0.064 0.000 1.020 370 A HN 0.366 nan 8.150 nan 0.000 0.563 371 F N 0.034 120.007 119.950 0.039 0.000 2.259 371 F HA -0.020 4.516 4.527 0.015 0.000 0.298 371 F C 2.220 178.056 175.800 0.060 0.000 1.088 371 F CA 1.301 59.329 58.000 0.046 0.000 1.358 371 F CB -0.304 38.714 39.000 0.029 0.000 1.040 371 F HN 0.408 nan 8.300 nan 0.000 0.505 372 E N 0.148 120.485 120.200 0.228 0.000 2.077 372 E HA -0.210 4.149 4.350 0.014 0.000 0.193 372 E C 2.355 179.038 176.600 0.138 0.000 0.989 372 E CA 0.820 57.312 56.400 0.154 0.000 0.800 372 E CB -0.481 29.281 29.700 0.104 0.000 0.746 372 E HN 0.360 nan 8.360 nan 0.000 0.452 373 R N 0.692 121.267 120.500 0.125 0.000 2.081 373 R HA -0.152 4.197 4.340 0.014 0.000 0.235 373 R C 2.457 178.854 176.300 0.161 0.000 1.131 373 R CA 1.076 57.246 56.100 0.116 0.000 0.960 373 R CB -0.321 30.035 30.300 0.093 0.000 0.856 373 R HN 0.116 nan 8.270 nan 0.000 0.436 374 L N 1.292 122.636 121.223 0.202 0.000 2.017 374 L HA -0.166 4.182 4.340 0.014 0.000 0.208 374 L C 1.680 178.728 176.870 0.297 0.000 1.073 374 L CA 2.322 57.322 54.840 0.267 0.000 0.745 374 L CB -0.809 41.426 42.059 0.293 0.000 0.894 374 L HN 0.215 nan 8.230 nan 0.000 0.432 375 D N -1.444 119.099 120.400 0.237 0.000 2.117 375 D HA -0.245 4.403 4.640 0.014 0.000 0.198 375 D C 2.156 178.550 176.300 0.157 0.000 0.982 375 D CA 0.993 55.121 54.000 0.214 0.000 0.828 375 D CB -0.014 40.882 40.800 0.161 0.000 0.967 375 D HN 0.409 nan 8.370 nan 0.000 0.464 376 Q N -0.165 119.712 119.800 0.129 0.000 2.226 376 Q HA -0.006 4.343 4.340 0.014 0.000 0.204 376 Q C 1.994 178.050 176.000 0.093 0.000 0.975 376 Q CA 1.008 56.860 55.803 0.082 0.000 0.866 376 Q CB -0.297 28.482 28.738 0.068 0.000 0.915 376 Q HN 0.408 nan 8.270 nan 0.000 0.440 377 L N -0.754 120.575 121.223 0.177 0.000 2.109 377 L HA -0.043 4.306 4.340 0.014 0.000 0.207 377 L C 2.208 179.270 176.870 0.319 0.000 1.086 377 L CA 0.879 55.872 54.840 0.254 0.000 0.760 377 L CB -0.519 41.747 42.059 0.345 0.000 0.910 377 L HN 0.280 nan 8.230 nan 0.000 0.437 378 A N -0.509 122.451 122.820 0.234 0.000 1.930 378 A HA -0.262 4.067 4.320 0.014 0.000 0.217 378 A C 2.200 179.575 177.584 -0.350 0.000 1.175 378 A CA 1.887 53.808 52.037 -0.193 0.000 0.627 378 A CB -0.408 18.481 19.000 -0.184 0.000 0.815 378 A HN 0.371 nan 8.150 nan 0.000 0.443 379 M N -0.003 119.490 119.600 -0.179 0.000 2.099 379 M HA -0.097 4.391 4.480 0.014 0.000 0.262 379 M C 1.231 177.423 176.300 -0.180 0.000 1.067 379 M CA 2.071 57.239 55.300 -0.220 0.000 1.124 379 M CB -0.409 32.125 32.600 -0.109 0.000 1.353 379 M HN 0.315 nan 8.290 nan 0.000 0.410 380 D N -0.601 119.745 120.400 -0.089 0.000 2.123 380 D HA -0.209 4.439 4.640 0.014 0.000 0.196 380 D C 2.070 178.284 176.300 -0.142 0.000 0.992 380 D CA 1.376 55.316 54.000 -0.102 0.000 0.833 380 D CB -0.559 40.193 40.800 -0.080 0.000 0.954 380 D HN 0.509 nan 8.370 nan 0.000 0.455 381 H N -0.328 118.699 119.070 -0.071 0.000 2.389 381 H HA -0.061 4.503 4.556 0.013 0.000 0.299 381 H C 2.178 177.403 175.328 -0.172 0.000 1.081 381 H CA 0.634 56.656 56.048 -0.044 0.000 1.345 381 H CB -0.218 29.609 29.762 0.108 0.000 1.393 381 H HN 0.110 nan 8.280 nan 0.000 0.520 382 L N 0.909 121.951 121.223 -0.303 0.000 2.046 382 L HA -0.110 4.239 4.340 0.014 0.000 0.208 382 L C 2.041 178.775 176.870 -0.227 0.000 1.077 382 L CA 1.364 55.941 54.840 -0.439 0.000 0.747 382 L CB -0.608 40.985 42.059 -0.777 0.000 0.896 382 L HN 0.129 nan 8.230 nan 0.000 0.432 383 L N -0.458 120.653 121.223 -0.187 0.000 2.599 383 L HA 0.204 4.552 4.340 0.014 0.000 0.230 383 L C 1.486 178.308 176.870 -0.080 0.000 1.141 383 L CA 0.520 55.285 54.840 -0.124 0.000 0.877 383 L CB -0.851 41.139 42.059 -0.114 0.000 1.009 383 L HN 0.543 nan 8.230 nan 0.000 0.447 384 G N 0.457 109.214 108.800 -0.071 0.000 2.179 384 G HA2 -0.331 3.637 3.960 0.014 0.000 0.257 384 G HA3 -0.331 3.637 3.960 0.014 0.000 0.257 384 G C 0.659 175.524 174.900 -0.058 0.000 1.010 384 G CA 0.310 45.387 45.100 -0.038 0.000 0.736 384 G HN 0.488 nan 8.290 nan 0.000 0.513 385 A N -0.488 122.280 122.820 -0.086 0.000 2.412 385 A HA 0.704 5.032 4.320 0.014 0.000 0.253 385 A C 1.024 178.542 177.584 -0.110 0.000 1.334 385 A CA 1.404 53.395 52.037 -0.078 0.000 0.929 385 A CB -0.055 18.902 19.000 -0.072 0.000 0.983 385 A HN 1.098 nan 8.150 nan 0.000 0.508 386 R N -2.715 117.696 120.500 -0.148 0.000 3.000 386 R HA 0.359 4.708 4.340 0.014 0.000 0.280 386 R C 0.498 176.672 176.300 -0.210 0.000 0.950 386 R CA -0.324 55.641 56.100 -0.225 0.000 0.822 386 R CB -0.548 29.507 30.300 -0.409 0.000 1.445 386 R HN 0.564 nan 8.270 nan 0.000 0.492 387 G N 0.000 108.695 108.800 -0.174 0.000 5.446 387 G HA2 0.000 3.968 3.960 0.014 0.000 0.244 387 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 387 G CA 0.000 45.166 45.100 0.109 0.000 0.502 387 G HN 0.000 nan 8.290 nan 0.000 0.925