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 2fg0_1_B DATA FIRST_RESID 13 DATA SEQUENCE KLGEYQCLAD LNLFDSPECT RLATQSASGR HLWVTSNHQN LAVEVYLCED DATA SEQUENCE DYPGWLSLSD FDSLQPATVP YQAATFSESE IKKLLAEVIA FTQKAXQQSN DATA SEQUENCE YYLWGGTVGP NYDCSGLXQA AFASVGIWLP RDAYQQEGFT QPITIAELVA DATA SEQUENCE GDLVFFGTSQ KATHVGLYLA DGYYIHSSGK DQGRDGIGID ILSEQGDAVS DATA SEQUENCE LSYYQQLRGA GRVFKSYEPQ RR 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.621 176.600 0.035 0.000 0.988 13 K CA 0.000 56.318 56.287 0.051 0.000 0.838 13 K CB 0.000 32.549 32.500 0.081 0.000 1.064 14 L N -1.074 120.192 121.223 0.071 0.000 2.735 14 L HA 0.579 4.919 4.340 0.001 0.000 0.258 14 L C 0.096 176.817 176.870 -0.247 0.000 0.920 14 L CA 1.243 56.055 54.840 -0.046 0.000 0.958 14 L CB 1.551 43.601 42.059 -0.015 0.000 1.499 14 L HN 1.892 nan 8.230 nan 0.000 0.441 15 G N 3.094 111.454 108.800 -0.734 0.000 2.428 15 G HA2 -0.059 3.902 3.960 0.001 0.000 0.202 15 G HA3 -0.059 3.902 3.960 0.001 0.000 0.202 15 G C -1.014 173.143 174.900 -1.238 0.000 1.247 15 G CA -0.074 44.192 45.100 -1.391 0.000 1.020 15 G HN 0.884 nan 8.290 nan 0.000 0.529 16 E N -0.121 119.549 120.200 -0.884 0.000 2.200 16 E HA 0.631 4.981 4.350 0.001 0.000 0.283 16 E C -1.043 175.160 176.600 -0.662 0.000 1.015 16 E CA -0.520 55.633 56.400 -0.411 0.000 0.819 16 E CB 0.608 30.316 29.700 0.014 0.000 1.081 16 E HN 0.424 nan 8.360 nan 0.000 0.397 17 Y N 1.198 121.339 120.300 -0.265 0.000 2.602 17 Y HA 0.225 4.776 4.550 0.001 0.000 0.342 17 Y C -0.192 175.498 175.900 -0.349 0.000 1.029 17 Y CA -0.876 57.050 58.100 -0.290 0.000 1.080 17 Y CB 1.806 40.080 38.460 -0.311 0.000 1.284 17 Y HN 0.434 nan 8.280 nan 0.000 0.485 18 Q N 0.305 119.983 119.800 -0.203 0.000 2.345 18 Q HA 0.616 4.957 4.340 0.001 0.000 0.268 18 Q C -1.329 174.611 176.000 -0.099 0.000 1.054 18 Q CA -0.859 54.774 55.803 -0.284 0.000 0.835 18 Q CB 1.944 30.434 28.738 -0.414 0.000 1.339 18 Q HN 0.639 nan 8.270 nan 0.000 0.447 19 C N 2.714 121.977 119.300 -0.062 0.000 2.585 19 C HA 0.231 4.692 4.460 0.001 0.000 0.406 19 C C 1.580 176.566 174.990 -0.007 0.000 1.312 19 C CA -0.401 58.603 59.018 -0.023 0.000 1.924 19 C CB -0.715 27.025 27.740 -0.000 0.000 2.578 19 C HN 0.859 nan 8.230 nan 0.000 0.580 20 L N 2.334 123.556 121.223 -0.003 0.000 2.607 20 L HA 0.311 4.651 4.340 0.001 0.000 0.228 20 L C 1.021 177.900 176.870 0.015 0.000 1.123 20 L CA 0.357 55.202 54.840 0.008 0.000 0.890 20 L CB -0.423 41.639 42.059 0.005 0.000 1.103 20 L HN 0.834 nan 8.230 nan 0.000 0.468 21 A N -1.314 121.515 122.820 0.016 0.000 2.602 21 A HA 0.487 4.808 4.320 0.001 0.000 0.290 21 A C -1.512 176.083 177.584 0.019 0.000 1.114 21 A CA -0.737 51.312 52.037 0.019 0.000 0.683 21 A CB 0.912 19.923 19.000 0.020 0.000 1.281 21 A HN -0.069 nan 8.150 nan 0.000 0.416 22 D N 1.352 121.762 120.400 0.017 0.000 2.401 22 D HA 0.427 5.068 4.640 0.001 0.000 0.254 22 D C -0.433 175.872 176.300 0.009 0.000 1.192 22 D CA 0.924 54.931 54.000 0.011 0.000 0.885 22 D CB 0.396 41.196 40.800 0.000 0.000 1.147 22 D HN 0.388 nan 8.370 nan 0.000 0.478 23 L N 2.663 123.889 121.223 0.005 0.000 2.346 23 L HA 0.340 4.681 4.340 0.001 0.000 0.274 23 L C 0.332 177.184 176.870 -0.030 0.000 1.007 23 L CA -1.105 53.740 54.840 0.010 0.000 0.818 23 L CB 1.385 43.457 42.059 0.022 0.000 1.284 23 L HN 0.095 nan 8.230 nan 0.000 0.424 24 N N 2.735 121.406 118.700 -0.048 0.000 2.472 24 N HA 0.463 5.204 4.740 0.001 0.000 0.277 24 N C -0.847 174.478 175.510 -0.308 0.000 1.081 24 N CA -0.327 52.579 53.050 -0.240 0.000 0.973 24 N CB 1.631 39.945 38.487 -0.288 0.000 1.105 24 N HN 0.267 nan 8.380 nan 0.000 0.470 25 L N 2.786 123.795 121.223 -0.358 0.000 2.329 25 L HA 0.545 4.885 4.340 0.001 0.000 0.279 25 L C -0.469 176.202 176.870 -0.332 0.000 1.014 25 L CA -0.385 54.355 54.840 -0.168 0.000 0.814 25 L CB 0.786 42.860 42.059 0.024 0.000 1.257 25 L HN 0.367 nan 8.230 nan 0.000 0.424 26 F N 0.276 120.360 119.950 0.224 0.000 2.541 26 F HA 0.329 4.857 4.527 0.001 0.000 0.331 26 F C 1.001 176.988 175.800 0.311 0.000 1.057 26 F CA -0.691 57.444 58.000 0.225 0.000 0.975 26 F CB 1.115 40.217 39.000 0.171 0.000 1.246 26 F HN 0.627 nan 8.300 nan 0.000 0.484 27 D N -1.150 119.510 120.400 0.432 0.000 2.340 27 D HA 0.088 4.729 4.640 0.001 0.000 0.220 27 D C -0.029 176.468 176.300 0.328 0.000 1.039 27 D CA 0.298 54.515 54.000 0.362 0.000 0.866 27 D CB -0.085 40.859 40.800 0.240 0.000 0.913 27 D HN 0.356 nan 8.370 nan 0.000 0.523 28 S N -2.063 113.743 115.700 0.177 0.000 2.588 28 S HA 0.490 4.960 4.470 0.001 0.000 0.269 28 S C -2.637 171.512 174.600 -0.751 0.000 1.157 28 S CA -1.127 56.876 58.200 -0.329 0.000 0.824 28 S CB 1.916 65.007 63.200 -0.183 0.000 1.126 28 S HN -0.277 nan 8.310 nan 0.000 0.464 29 P HA 0.045 nan 4.420 nan 0.000 0.225 29 P C 0.641 177.666 177.300 -0.458 0.000 1.148 29 P CA 1.057 63.532 63.100 -1.042 0.000 0.779 29 P CB -0.018 31.020 31.700 -1.104 0.000 0.780 30 E N -1.683 118.296 120.200 -0.369 0.000 2.358 30 E HA -0.018 4.333 4.350 0.001 0.000 0.195 30 E C 0.498 176.924 176.600 -0.290 0.000 1.010 30 E CA 0.232 56.478 56.400 -0.257 0.000 0.856 30 E CB -1.071 28.515 29.700 -0.191 0.000 0.795 30 E HN 0.081 nan 8.360 nan 0.000 0.504 31 C N 0.948 120.049 119.300 -0.331 0.000 4.350 31 C HA -0.152 4.309 4.460 0.001 0.000 0.302 31 C C 1.746 176.360 174.990 -0.626 0.000 1.390 31 C CA 0.903 59.482 59.018 -0.731 0.000 2.016 31 C CB -2.922 24.187 27.740 -1.052 0.000 1.271 31 C HN 0.617 nan 8.230 nan 0.000 0.760 32 T N -3.456 110.983 114.554 -0.193 0.000 3.037 32 T HA 0.153 4.504 4.350 0.001 0.000 0.251 32 T C 0.462 175.240 174.700 0.130 0.000 1.079 32 T CA 0.622 62.693 62.100 -0.049 0.000 1.067 32 T CB 0.617 69.464 68.868 -0.035 0.000 0.948 32 T HN 0.757 nan 8.240 nan 0.000 0.496 33 R N 0.195 120.862 120.500 0.277 0.000 2.564 33 R HA 0.562 4.902 4.340 0.001 0.000 0.284 33 R C -1.830 174.723 176.300 0.423 0.000 1.031 33 R CA -0.952 55.333 56.100 0.309 0.000 0.904 33 R CB 1.404 31.815 30.300 0.185 0.000 1.199 33 R HN 0.140 nan 8.270 nan 0.000 0.443 34 L N 3.868 125.262 121.223 0.286 0.000 2.410 34 L HA 0.345 4.686 4.340 0.001 0.000 0.273 34 L C 0.499 177.424 176.870 0.092 0.000 1.152 34 L CA 0.819 55.680 54.840 0.036 0.000 0.855 34 L CB 1.489 43.544 42.059 -0.006 0.000 1.129 34 L HN 0.923 nan 8.230 nan 0.000 0.463 35 A N 3.004 125.860 122.820 0.059 0.000 1.920 35 A HA 0.331 4.651 4.320 0.001 0.000 0.209 35 A C 0.932 178.564 177.584 0.080 0.000 1.229 35 A CA 1.034 53.186 52.037 0.192 0.000 0.671 35 A CB 0.041 19.244 19.000 0.339 0.000 0.886 35 A HN 0.678 nan 8.150 nan 0.000 0.461 36 T N -1.765 112.778 114.554 -0.019 0.000 2.711 36 T HA 0.509 4.859 4.350 0.001 0.000 0.302 36 T C -2.150 172.482 174.700 -0.114 0.000 1.373 36 T CA -0.563 61.466 62.100 -0.118 0.000 1.000 36 T CB 1.241 69.950 68.868 -0.266 0.000 1.483 36 T HN 0.344 nan 8.240 nan 0.000 0.499 37 Q N 0.859 120.601 119.800 -0.097 0.000 2.347 37 Q HA 0.582 4.922 4.340 0.001 0.000 0.271 37 Q C -1.447 174.533 176.000 -0.032 0.000 1.064 37 Q CA -0.781 54.974 55.803 -0.081 0.000 0.800 37 Q CB 2.297 30.981 28.738 -0.090 0.000 1.304 37 Q HN 0.479 nan 8.270 nan 0.000 0.438 38 S N 1.347 117.037 115.700 -0.017 0.000 2.423 38 S HA 0.587 5.057 4.470 0.001 0.000 0.317 38 S C -0.308 174.310 174.600 0.031 0.000 1.065 38 S CA -0.421 57.788 58.200 0.014 0.000 1.111 38 S CB 0.318 63.521 63.200 0.005 0.000 0.968 38 S HN 0.657 nan 8.310 nan 0.000 0.474 39 A N 4.265 127.124 122.820 0.064 0.000 2.520 39 A HA 0.375 4.696 4.320 0.001 0.000 0.235 39 A C 0.795 178.421 177.584 0.070 0.000 1.065 39 A CA -0.063 52.017 52.037 0.071 0.000 0.764 39 A CB -0.002 19.061 19.000 0.106 0.000 1.002 39 A HN 0.944 nan 8.150 nan 0.000 0.502 40 S N 0.922 116.656 115.700 0.056 0.000 2.558 40 S HA 0.389 4.860 4.470 0.001 0.000 0.293 40 S C 1.518 176.163 174.600 0.075 0.000 1.292 40 S CA 1.277 59.508 58.200 0.051 0.000 1.063 40 S CB -0.206 63.019 63.200 0.042 0.000 0.831 40 S HN 2.459 nan 8.310 nan 0.000 0.499 41 G N 4.752 113.593 108.800 0.069 0.000 2.258 41 G HA2 -0.216 3.745 3.960 0.001 0.000 0.233 41 G HA3 -0.216 3.745 3.960 0.001 0.000 0.233 41 G C 0.228 175.224 174.900 0.160 0.000 1.006 41 G CA 0.062 45.225 45.100 0.104 0.000 0.620 41 G HN 0.789 nan 8.290 nan 0.000 0.511 42 R N 0.688 121.270 120.500 0.137 0.000 2.738 42 R HA 0.442 4.783 4.340 0.001 0.000 0.268 42 R C -0.009 176.368 176.300 0.129 0.000 1.062 42 R CA -0.152 56.036 56.100 0.147 0.000 1.158 42 R CB 0.252 30.592 30.300 0.068 0.000 1.046 42 R HN 0.497 nan 8.270 nan 0.000 0.493 43 H N 1.707 120.724 119.070 -0.088 0.000 2.463 43 H HA 0.324 4.880 4.556 0.001 0.000 0.332 43 H C -0.516 174.762 175.328 -0.084 0.000 1.127 43 H CA -0.785 55.228 56.048 -0.059 0.000 1.238 43 H CB 1.480 31.223 29.762 -0.031 0.000 1.478 43 H HN 0.217 nan 8.280 nan 0.000 0.499 44 L N -0.188 121.051 121.223 0.028 0.000 2.424 44 L HA 0.422 4.762 4.340 0.001 0.000 0.258 44 L C -1.407 175.443 176.870 -0.033 0.000 0.995 44 L CA -1.066 53.758 54.840 -0.027 0.000 0.821 44 L CB 2.027 44.053 42.059 -0.054 0.000 1.383 44 L HN 0.589 nan 8.230 nan 0.000 0.410 45 W N 3.438 124.477 121.300 -0.435 0.000 2.349 45 W HA 0.691 5.352 4.660 0.001 0.000 0.309 45 W C -1.539 174.774 176.519 -0.343 0.000 1.083 45 W CA -0.696 56.363 57.345 -0.476 0.000 1.224 45 W CB 1.867 30.706 29.460 -1.035 0.000 1.256 45 W HN 0.444 nan 8.180 nan 0.000 0.461 46 V N 6.538 126.112 119.914 -0.566 0.000 2.383 46 V HA 0.143 4.264 4.120 0.001 0.000 0.275 46 V C 0.921 176.850 176.094 -0.275 0.000 1.036 46 V CA -0.211 61.893 62.300 -0.326 0.000 0.889 46 V CB 1.149 32.778 31.823 -0.324 0.000 0.985 46 V HN 0.585 nan 8.190 nan 0.000 0.459 47 T N 1.312 115.865 114.554 -0.001 0.000 2.824 47 T HA 0.212 4.562 4.350 0.001 0.000 0.277 47 T C 1.179 175.972 174.700 0.155 0.000 0.975 47 T CA 0.076 62.270 62.100 0.156 0.000 0.966 47 T CB 1.333 70.311 68.868 0.183 0.000 1.054 47 T HN 0.715 nan 8.240 nan 0.000 0.533 48 S N -0.354 115.465 115.700 0.198 0.000 2.603 48 S HA 0.035 4.506 4.470 0.001 0.000 0.220 48 S C 0.776 175.567 174.600 0.318 0.000 0.967 48 S CA -0.301 58.042 58.200 0.239 0.000 0.920 48 S CB -0.732 62.561 63.200 0.155 0.000 0.773 48 S HN 0.739 nan 8.310 nan 0.000 0.529 49 N N 2.875 121.723 118.700 0.246 0.000 2.663 49 N HA 0.064 4.805 4.740 0.001 0.000 0.250 49 N C -0.928 174.767 175.510 0.309 0.000 1.129 49 N CA -0.180 53.013 53.050 0.238 0.000 0.995 49 N CB -0.486 38.082 38.487 0.134 0.000 1.324 49 N HN 0.458 nan 8.380 nan 0.000 0.512 50 H N 1.994 121.170 119.070 0.177 0.000 2.502 50 H HA 0.301 4.858 4.556 0.001 0.000 0.327 50 H C -0.378 175.072 175.328 0.203 0.000 1.099 50 H CA -0.303 55.858 56.048 0.189 0.000 1.323 50 H CB 1.369 31.186 29.762 0.092 0.000 1.450 50 H HN 0.422 nan 8.280 nan 0.000 0.502 51 Q N 2.450 122.425 119.800 0.293 0.000 2.295 51 Q HA 0.114 4.455 4.340 0.001 0.000 0.268 51 Q C -0.263 175.727 176.000 -0.017 0.000 1.010 51 Q CA -0.662 55.208 55.803 0.113 0.000 0.856 51 Q CB 2.446 31.206 28.738 0.037 0.000 1.349 51 Q HN 0.756 nan 8.270 nan 0.000 0.412 52 N N 0.934 119.610 118.700 -0.041 0.000 1.258 52 N HA -0.251 4.489 4.740 0.001 0.000 0.141 52 N C -0.634 174.846 175.510 -0.049 0.000 0.811 52 N CA 1.664 54.668 53.050 -0.076 0.000 0.960 52 N CB -0.813 37.581 38.487 -0.155 0.000 1.205 52 N HN 0.614 nan 8.380 nan 0.000 0.527 53 L N 0.450 121.628 121.223 -0.075 0.000 3.108 53 L HA 0.684 5.025 4.340 0.001 0.000 0.251 53 L C 0.171 176.996 176.870 -0.076 0.000 1.315 53 L CA 0.077 54.873 54.840 -0.074 0.000 1.048 53 L CB -0.095 41.913 42.059 -0.085 0.000 1.432 53 L HN 0.552 nan 8.230 nan 0.000 0.543 54 A N -0.130 122.678 122.820 -0.020 0.000 2.593 54 A HA 0.809 5.129 4.320 0.001 0.000 0.290 54 A C -1.603 176.084 177.584 0.171 0.000 1.126 54 A CA -0.488 51.597 52.037 0.080 0.000 0.695 54 A CB 2.589 21.714 19.000 0.208 0.000 1.290 54 A HN -0.116 nan 8.150 nan 0.000 0.414 55 V N 0.023 120.030 119.914 0.156 0.000 2.876 55 V HA 0.553 4.673 4.120 0.001 0.000 0.312 55 V C -0.275 175.729 176.094 -0.150 0.000 1.085 55 V CA -0.548 61.731 62.300 -0.034 0.000 0.945 55 V CB 1.715 33.307 31.823 -0.385 0.000 1.017 55 V HN 1.028 nan 8.190 nan 0.000 0.428 56 E N 3.454 123.304 120.200 -0.584 0.000 2.316 56 E HA 0.511 4.862 4.350 0.001 0.000 0.275 56 E C -0.693 175.694 176.600 -0.356 0.000 1.029 56 E CA -0.183 55.659 56.400 -0.930 0.000 0.871 56 E CB 1.415 30.525 29.700 -0.982 0.000 1.022 56 E HN 0.760 nan 8.360 nan 0.000 0.418 57 V N 1.823 121.569 119.914 -0.280 0.000 3.141 57 V HA 0.726 4.846 4.120 0.001 0.000 0.312 57 V C -1.374 174.721 176.094 0.002 0.000 1.157 57 V CA -0.920 61.316 62.300 -0.108 0.000 1.041 57 V CB 1.416 33.184 31.823 -0.092 0.000 1.071 57 V HN 0.682 nan 8.190 nan 0.000 0.441 58 Y N -0.241 120.090 120.300 0.051 0.000 2.524 58 Y HA 0.827 5.377 4.550 0.001 0.000 0.347 58 Y C -1.166 174.765 175.900 0.053 0.000 1.005 58 Y CA -1.676 56.435 58.100 0.019 0.000 1.025 58 Y CB 1.395 39.839 38.460 -0.025 0.000 1.275 58 Y HN 0.716 nan 8.280 nan 0.000 0.460 59 L N 2.698 124.028 121.223 0.178 0.000 2.349 59 L HA 0.199 4.540 4.340 0.001 0.000 0.275 59 L C 0.587 177.499 176.870 0.071 0.000 1.115 59 L CA -0.643 54.221 54.840 0.039 0.000 0.820 59 L CB 1.094 43.139 42.059 -0.023 0.000 1.135 59 L HN 1.003 nan 8.230 nan 0.000 0.445 60 C N 0.973 120.236 119.300 -0.061 0.000 2.435 60 C HA -0.079 4.382 4.460 0.001 0.000 0.279 60 C C 2.238 177.037 174.990 -0.317 0.000 1.321 60 C CA 0.400 59.388 59.018 -0.049 0.000 1.752 60 C CB -0.795 26.913 27.740 -0.053 0.000 1.959 60 C HN 0.913 nan 8.230 nan 0.000 0.500 61 E N 1.249 120.991 120.200 -0.764 0.000 2.230 61 E HA -0.072 4.279 4.350 0.001 0.000 0.192 61 E C 1.119 177.334 176.600 -0.642 0.000 0.987 61 E CA 1.211 56.918 56.400 -1.156 0.000 0.841 61 E CB -0.155 28.185 29.700 -2.266 0.000 0.783 61 E HN 0.807 nan 8.360 nan 0.000 0.481 62 D N -1.695 118.413 120.400 -0.487 0.000 2.527 62 D HA 0.025 4.665 4.640 0.001 0.000 0.224 62 D C -0.324 175.818 176.300 -0.263 0.000 1.217 62 D CA -0.137 53.563 54.000 -0.499 0.000 0.819 62 D CB 0.036 40.572 40.800 -0.441 0.000 1.061 62 D HN -0.203 nan 8.370 nan 0.000 0.515 63 D N -0.280 120.104 120.400 -0.026 0.000 2.983 63 D HA -0.273 4.368 4.640 0.001 0.000 0.225 63 D C -0.787 175.520 176.300 0.011 0.000 1.174 63 D CA 0.642 54.645 54.000 0.005 0.000 0.831 63 D CB -1.770 39.017 40.800 -0.021 0.000 1.104 63 D HN 0.460 nan 8.370 nan 0.000 0.421 64 Y N 1.153 121.423 120.300 -0.051 0.000 2.359 64 Y HA 0.335 4.885 4.550 0.001 0.000 0.334 64 Y C -1.973 173.951 175.900 0.040 0.000 1.058 64 Y CA -1.472 56.605 58.100 -0.037 0.000 1.244 64 Y CB 1.041 39.462 38.460 -0.066 0.000 1.187 64 Y HN -0.100 nan 8.280 nan 0.000 0.510 65 P HA 0.575 nan 4.420 nan 0.000 0.287 65 P C -0.665 176.553 177.300 -0.137 0.000 1.270 65 P CA -0.201 62.799 63.100 -0.165 0.000 0.844 65 P CB 2.352 33.924 31.700 -0.214 0.000 1.068 66 G N 0.333 109.076 108.800 -0.095 0.000 2.428 66 G HA2 0.442 4.403 3.960 0.001 0.000 0.304 66 G HA3 0.442 4.403 3.960 0.001 0.000 0.304 66 G C -2.487 172.293 174.900 -0.200 0.000 1.303 66 G CA -0.734 44.363 45.100 -0.006 0.000 0.825 66 G HN 0.353 nan 8.290 nan 0.000 0.484 67 W N -0.324 121.066 121.300 0.150 0.000 2.587 67 W HA 0.697 5.357 4.660 0.001 0.000 0.324 67 W C -0.505 176.135 176.519 0.202 0.000 1.040 67 W CA -0.629 56.806 57.345 0.150 0.000 1.222 67 W CB 2.175 31.727 29.460 0.154 0.000 1.381 67 W HN 0.436 nan 8.180 nan 0.000 0.483 68 L N 3.225 124.639 121.223 0.319 0.000 2.322 68 L HA 0.564 4.905 4.340 0.001 0.000 0.281 68 L C 0.384 177.390 176.870 0.226 0.000 1.014 68 L CA -0.213 54.787 54.840 0.267 0.000 0.815 68 L CB 1.633 43.793 42.059 0.169 0.000 1.247 68 L HN 0.302 nan 8.230 nan 0.000 0.421 69 S N 3.576 119.404 115.700 0.214 0.000 2.560 69 S HA 0.152 4.623 4.470 0.001 0.000 0.284 69 S C 1.415 175.988 174.600 -0.046 0.000 1.327 69 S CA -0.226 58.017 58.200 0.072 0.000 1.055 69 S CB 0.290 63.533 63.200 0.071 0.000 0.868 69 S HN 0.717 nan 8.310 nan 0.000 0.506 70 L N 4.077 125.175 121.223 -0.208 0.000 2.191 70 L HA -0.100 4.240 4.340 0.001 0.000 0.212 70 L C 2.663 179.358 176.870 -0.291 0.000 1.103 70 L CA 1.348 55.882 54.840 -0.509 0.000 0.769 70 L CB -0.693 41.087 42.059 -0.465 0.000 0.908 70 L HN 0.862 nan 8.230 nan 0.000 0.438 71 S N -1.676 113.956 115.700 -0.113 0.000 2.469 71 S HA -0.152 4.319 4.470 0.001 0.000 0.238 71 S C 1.239 175.862 174.600 0.038 0.000 0.998 71 S CA 1.002 59.184 58.200 -0.030 0.000 0.957 71 S CB -0.273 62.919 63.200 -0.014 0.000 0.764 71 S HN 0.373 nan 8.310 nan 0.000 0.514 72 D N 0.188 120.638 120.400 0.082 0.000 2.339 72 D HA 0.250 4.890 4.640 0.001 0.000 0.217 72 D C 0.659 177.085 176.300 0.210 0.000 1.050 72 D CA -0.066 54.012 54.000 0.130 0.000 0.856 72 D CB -0.274 40.605 40.800 0.130 0.000 0.922 72 D HN 0.286 nan 8.370 nan 0.000 0.518 73 F N 1.362 121.271 119.950 -0.069 0.000 2.269 73 F HA -0.105 4.422 4.527 0.001 0.000 0.301 73 F C 1.794 177.537 175.800 -0.093 0.000 1.082 73 F CA 0.739 58.668 58.000 -0.119 0.000 1.360 73 F CB -0.334 38.597 39.000 -0.114 0.000 1.041 73 F HN -0.072 nan 8.300 nan 0.000 0.512 74 D N -1.074 119.404 120.400 0.130 0.000 2.310 74 D HA -0.086 4.555 4.640 0.001 0.000 0.212 74 D C 1.894 178.209 176.300 0.025 0.000 0.965 74 D CA 0.834 54.869 54.000 0.058 0.000 0.879 74 D CB -0.188 40.644 40.800 0.053 0.000 0.921 74 D HN 0.050 nan 8.370 nan 0.000 0.510 75 S N -0.475 115.239 115.700 0.023 0.000 2.597 75 S HA 0.206 4.676 4.470 0.001 0.000 0.224 75 S C 0.556 175.138 174.600 -0.029 0.000 0.955 75 S CA -0.183 58.020 58.200 0.005 0.000 0.933 75 S CB 0.426 63.639 63.200 0.020 0.000 0.788 75 S HN 0.155 nan 8.310 nan 0.000 0.488 76 L N 1.822 122.996 121.223 -0.081 0.000 2.329 76 L HA 0.546 4.887 4.340 0.001 0.000 0.279 76 L C -0.175 176.681 176.870 -0.023 0.000 1.014 76 L CA -0.427 54.336 54.840 -0.129 0.000 0.814 76 L CB 1.644 43.434 42.059 -0.447 0.000 1.257 76 L HN 0.096 nan 8.230 nan 0.000 0.424 77 Q N 4.536 124.381 119.800 0.075 0.000 2.321 77 Q HA 0.445 4.786 4.340 0.001 0.000 0.270 77 Q C -2.571 173.465 176.000 0.060 0.000 1.032 77 Q CA -1.863 53.979 55.803 0.066 0.000 0.784 77 Q CB 2.833 31.569 28.738 -0.004 0.000 1.264 77 Q HN 0.244 nan 8.270 nan 0.000 0.448 78 P HA 0.004 nan 4.420 nan 0.000 0.265 78 P C -1.239 175.898 177.300 -0.271 0.000 1.193 78 P CA 0.192 63.080 63.100 -0.353 0.000 0.765 78 P CB 0.653 32.191 31.700 -0.270 0.000 0.823 79 A N 2.866 125.476 122.820 -0.348 0.000 2.409 79 A HA 0.359 4.680 4.320 0.001 0.000 0.262 79 A C 1.299 178.821 177.584 -0.103 0.000 1.113 79 A CA 0.189 52.114 52.037 -0.186 0.000 0.790 79 A CB -0.319 18.599 19.000 -0.136 0.000 1.046 79 A HN 0.627 nan 8.150 nan 0.000 0.496 80 T N -0.631 113.901 114.554 -0.036 0.000 3.022 80 T HA 0.265 4.616 4.350 0.001 0.000 0.250 80 T C 0.163 174.876 174.700 0.023 0.000 1.060 80 T CA 0.368 62.457 62.100 -0.018 0.000 1.013 80 T CB -0.094 68.766 68.868 -0.014 0.000 0.982 80 T HN 0.323 nan 8.240 nan 0.000 0.508 81 V N 4.445 124.402 119.914 0.071 0.000 2.376 81 V HA 0.466 4.586 4.120 0.001 0.000 0.287 81 V C -2.430 173.758 176.094 0.157 0.000 1.015 81 V CA -2.186 60.168 62.300 0.091 0.000 0.834 81 V CB 1.762 33.637 31.823 0.087 0.000 1.001 81 V HN 0.264 nan 8.190 nan 0.000 0.428 82 P HA 0.153 nan 4.420 nan 0.000 0.277 82 P C -0.869 176.452 177.300 0.036 0.000 1.240 82 P CA -0.396 62.787 63.100 0.138 0.000 0.798 82 P CB 0.784 32.545 31.700 0.102 0.000 0.979 83 Y N 2.386 122.598 120.300 -0.147 0.000 2.620 83 Y HA 0.061 4.612 4.550 0.001 0.000 0.330 83 Y C -0.029 175.803 175.900 -0.114 0.000 1.186 83 Y CA 0.785 58.702 58.100 -0.306 0.000 1.467 83 Y CB 0.403 38.642 38.460 -0.367 0.000 1.262 83 Y HN 0.259 nan 8.280 nan 0.000 0.550 84 Q N 5.382 124.655 119.800 -0.879 0.000 2.304 84 Q HA 0.538 4.879 4.340 0.001 0.000 0.270 84 Q C -0.925 174.535 176.000 -0.900 0.000 1.035 84 Q CA -0.820 54.572 55.803 -0.685 0.000 0.781 84 Q CB 2.004 30.556 28.738 -0.310 0.000 1.261 84 Q HN 0.885 nan 8.270 nan 0.000 0.444 85 A N 1.752 124.177 122.820 -0.657 0.000 2.440 85 A HA 0.620 4.940 4.320 0.001 0.000 0.251 85 A C 0.186 177.715 177.584 -0.093 0.000 1.089 85 A CA 0.054 51.915 52.037 -0.294 0.000 0.779 85 A CB 0.319 19.324 19.000 0.009 0.000 1.022 85 A HN 0.754 nan 8.150 nan 0.000 0.492 86 A N 2.298 125.151 122.820 0.054 0.000 2.332 86 A HA 0.600 4.921 4.320 0.001 0.000 0.258 86 A C 0.528 178.176 177.584 0.105 0.000 1.087 86 A CA -0.014 52.040 52.037 0.028 0.000 0.802 86 A CB 0.086 19.088 19.000 0.003 0.000 1.042 86 A HN 0.820 nan 8.150 nan 0.000 0.489 87 T N 1.559 116.096 114.554 -0.028 0.000 2.797 87 T HA 0.581 4.931 4.350 0.001 0.000 0.279 87 T C -1.101 173.564 174.700 -0.057 0.000 0.991 87 T CA 0.247 62.373 62.100 0.043 0.000 0.979 87 T CB 0.135 69.003 68.868 -0.001 0.000 0.943 87 T HN 0.331 nan 8.240 nan 0.000 0.444 88 F N 2.204 122.183 119.950 0.049 0.000 2.493 88 F HA 0.452 4.980 4.527 0.001 0.000 0.329 88 F C 1.059 176.887 175.800 0.045 0.000 1.126 88 F CA -0.957 57.072 58.000 0.049 0.000 0.937 88 F CB 1.563 40.600 39.000 0.063 0.000 1.146 88 F HN 0.565 nan 8.300 nan 0.000 0.442 89 S N 1.171 116.989 115.700 0.197 0.000 2.600 89 S HA 0.096 4.566 4.470 0.001 0.000 0.265 89 S C 1.091 175.796 174.600 0.175 0.000 1.325 89 S CA -0.478 57.814 58.200 0.153 0.000 1.002 89 S CB 1.107 64.367 63.200 0.099 0.000 0.921 89 S HN 0.849 nan 8.310 nan 0.000 0.554 90 E N 0.535 120.825 120.200 0.149 0.000 2.204 90 E HA -0.137 4.214 4.350 0.001 0.000 0.194 90 E C 2.022 178.694 176.600 0.121 0.000 0.989 90 E CA 1.038 57.525 56.400 0.145 0.000 0.824 90 E CB -0.219 29.570 29.700 0.147 0.000 0.756 90 E HN 0.741 nan 8.360 nan 0.000 0.477 91 S N 0.333 116.095 115.700 0.103 0.000 2.356 91 S HA -0.201 4.270 4.470 0.001 0.000 0.223 91 S C 1.705 176.368 174.600 0.105 0.000 1.032 91 S CA 1.526 59.779 58.200 0.088 0.000 1.005 91 S CB -0.153 63.087 63.200 0.067 0.000 0.867 91 S HN 0.310 nan 8.310 nan 0.000 0.449 92 E N 0.403 120.685 120.200 0.137 0.000 2.077 92 E HA -0.091 4.260 4.350 0.001 0.000 0.193 92 E C 2.047 178.778 176.600 0.217 0.000 0.989 92 E CA 1.460 57.969 56.400 0.182 0.000 0.800 92 E CB -0.258 29.579 29.700 0.229 0.000 0.746 92 E HN 0.576 nan 8.360 nan 0.000 0.452 93 I N 1.051 121.745 120.570 0.207 0.000 2.179 93 I HA -0.295 3.876 4.170 0.001 0.000 0.242 93 I C 2.471 178.651 176.117 0.106 0.000 1.088 93 I CA 1.116 62.495 61.300 0.132 0.000 1.357 93 I CB -0.171 37.891 38.000 0.103 0.000 1.051 93 I HN -0.006 nan 8.210 nan 0.000 0.409 94 K N 1.674 122.135 120.400 0.103 0.000 2.103 94 K HA -0.204 4.117 4.320 0.001 0.000 0.207 94 K C 1.917 178.555 176.600 0.062 0.000 1.048 94 K CA 1.664 58.000 56.287 0.081 0.000 0.930 94 K CB -0.122 32.423 32.500 0.075 0.000 0.716 94 K HN 0.149 nan 8.250 nan 0.000 0.444 95 K N -0.190 120.250 120.400 0.067 0.000 2.280 95 K HA -0.053 4.268 4.320 0.001 0.000 0.202 95 K C 1.500 178.123 176.600 0.038 0.000 1.047 95 K CA 1.126 57.445 56.287 0.053 0.000 0.942 95 K CB 0.005 32.542 32.500 0.061 0.000 0.739 95 K HN 0.191 nan 8.250 nan 0.000 0.457 96 L N 0.383 121.628 121.223 0.037 0.000 2.585 96 L HA 0.070 4.411 4.340 0.001 0.000 0.226 96 L C 1.636 178.467 176.870 -0.065 0.000 1.113 96 L CA -0.038 54.800 54.840 -0.003 0.000 0.876 96 L CB 0.010 42.073 42.059 0.006 0.000 1.072 96 L HN 0.098 nan 8.230 nan 0.000 0.468 97 L N 0.065 121.262 121.223 -0.044 0.000 2.131 97 L HA -0.170 4.170 4.340 0.001 0.000 0.210 97 L C 2.871 179.682 176.870 -0.097 0.000 1.092 97 L CA 1.099 55.886 54.840 -0.088 0.000 0.759 97 L CB -0.639 41.416 42.059 -0.006 0.000 0.903 97 L HN 0.304 nan 8.230 nan 0.000 0.435 98 A N 0.150 122.939 122.820 -0.052 0.000 1.908 98 A HA -0.233 4.088 4.320 0.001 0.000 0.218 98 A C 2.165 179.712 177.584 -0.062 0.000 1.181 98 A CA 1.757 53.767 52.037 -0.045 0.000 0.627 98 A CB -0.386 18.600 19.000 -0.023 0.000 0.818 98 A HN 0.457 nan 8.150 nan 0.000 0.445 99 E N -0.514 119.644 120.200 -0.070 0.000 2.152 99 E HA -0.076 4.275 4.350 0.001 0.000 0.192 99 E C 1.942 178.478 176.600 -0.106 0.000 0.983 99 E CA 1.006 57.367 56.400 -0.066 0.000 0.818 99 E CB -0.168 29.500 29.700 -0.054 0.000 0.758 99 E HN 0.424 nan 8.360 nan 0.000 0.467 100 V N 1.357 121.136 119.914 -0.224 0.000 2.307 100 V HA -0.256 3.865 4.120 0.001 0.000 0.245 100 V C 2.222 178.188 176.094 -0.213 0.000 1.045 100 V CA 1.499 63.572 62.300 -0.377 0.000 1.024 100 V CB -0.359 30.988 31.823 -0.794 0.000 0.651 100 V HN 0.272 nan 8.190 nan 0.000 0.449 101 I N 0.550 121.024 120.570 -0.159 0.000 2.226 101 I HA -0.257 3.914 4.170 0.001 0.000 0.245 101 I C 2.689 178.780 176.117 -0.043 0.000 1.100 101 I CA 1.542 62.792 61.300 -0.083 0.000 1.374 101 I CB -0.606 37.357 38.000 -0.062 0.000 1.057 101 I HN 0.300 nan 8.210 nan 0.000 0.413 102 A N 0.602 123.399 122.820 -0.037 0.000 1.940 102 A HA -0.277 4.043 4.320 0.001 0.000 0.219 102 A C 2.234 179.811 177.584 -0.011 0.000 1.176 102 A CA 1.514 53.534 52.037 -0.029 0.000 0.631 102 A CB -1.013 17.971 19.000 -0.026 0.000 0.814 102 A HN 0.477 nan 8.150 nan 0.000 0.446 103 F N 1.957 121.824 119.950 -0.137 0.000 2.126 103 F HA -0.223 4.304 4.527 0.001 0.000 0.299 103 F C 2.734 178.446 175.800 -0.147 0.000 1.096 103 F CA 2.516 60.432 58.000 -0.140 0.000 1.255 103 F CB -0.559 38.335 39.000 -0.177 0.000 0.997 103 F HN 0.352 nan 8.300 nan 0.000 0.479 104 T N -2.161 112.450 114.554 0.094 0.000 2.821 104 T HA -0.206 4.145 4.350 0.001 0.000 0.267 104 T C 1.823 176.462 174.700 -0.101 0.000 1.046 104 T CA 1.357 63.449 62.100 -0.014 0.000 1.139 104 T CB -0.558 68.309 68.868 -0.001 0.000 0.871 104 T HN 0.342 nan 8.240 nan 0.000 0.454 105 Q N 1.604 121.350 119.800 -0.089 0.000 2.079 105 Q HA 0.052 4.392 4.340 0.001 0.000 0.200 105 Q C 2.306 178.230 176.000 -0.127 0.000 0.974 105 Q CA 1.590 57.336 55.803 -0.096 0.000 0.840 105 Q CB -0.359 28.332 28.738 -0.078 0.000 0.898 105 Q HN 0.662 nan 8.270 nan 0.000 0.430 106 K N -0.374 119.925 120.400 -0.170 0.000 2.063 106 K HA -0.078 4.243 4.320 0.001 0.000 0.208 106 K C 0.635 177.096 176.600 -0.232 0.000 1.048 106 K CA 0.846 57.011 56.287 -0.203 0.000 0.928 106 K CB -0.322 32.027 32.500 -0.251 0.000 0.713 106 K HN 0.266 nan 8.250 nan 0.000 0.442 110 Q N 0.860 120.621 119.800 -0.065 0.000 2.227 110 Q HA 0.491 4.831 4.340 0.001 0.000 0.245 110 Q C -0.037 175.938 176.000 -0.042 0.000 0.926 110 Q CA -0.230 55.539 55.803 -0.056 0.000 0.895 110 Q CB 1.052 29.748 28.738 -0.069 0.000 1.230 110 Q HN -0.075 nan 8.270 nan 0.000 0.450 111 S N 2.327 118.008 115.700 -0.032 0.000 2.544 111 S HA 0.157 4.627 4.470 0.001 0.000 0.290 111 S C 0.231 174.806 174.600 -0.041 0.000 1.276 111 S CA -0.021 58.170 58.200 -0.015 0.000 1.075 111 S CB -0.403 62.800 63.200 0.004 0.000 0.849 111 S HN 0.709 nan 8.310 nan 0.000 0.494 112 N N 0.736 119.421 118.700 -0.025 0.000 2.598 112 N HA 0.615 5.356 4.740 0.001 0.000 0.263 112 N C -1.311 174.199 175.510 -0.001 0.000 1.254 112 N CA -1.043 51.946 53.050 -0.101 0.000 0.863 112 N CB 0.947 39.389 38.487 -0.075 0.000 1.586 112 N HN 0.479 nan 8.380 nan 0.000 0.491 113 Y N -2.114 118.183 120.300 -0.004 0.000 2.634 113 Y HA 0.595 5.145 4.550 0.001 0.000 0.340 113 Y C -1.197 174.721 175.900 0.029 0.000 1.058 113 Y CA -1.753 56.361 58.100 0.023 0.000 1.081 113 Y CB 0.635 39.109 38.460 0.024 0.000 1.295 113 Y HN 0.649 nan 8.280 nan 0.000 0.487 114 Y N 2.292 122.699 120.300 0.179 0.000 2.402 114 Y HA 0.479 5.030 4.550 0.001 0.000 0.333 114 Y C -0.993 174.964 175.900 0.094 0.000 1.076 114 Y CA -0.364 57.749 58.100 0.022 0.000 1.299 114 Y CB 0.855 39.273 38.460 -0.070 0.000 1.197 114 Y HN 0.707 nan 8.280 nan 0.000 0.517 115 L N 7.524 128.496 121.223 -0.418 0.000 2.446 115 L HA 0.412 4.752 4.340 0.001 0.000 0.268 115 L C -1.799 174.879 176.870 -0.320 0.000 0.975 115 L CA -0.786 53.955 54.840 -0.166 0.000 0.848 115 L CB 0.622 42.623 42.059 -0.098 0.000 1.225 115 L HN 0.666 nan 8.230 nan 0.000 0.410 116 W N 5.974 127.254 121.300 -0.032 0.000 2.322 116 W HA 0.448 5.109 4.660 0.001 0.000 0.328 116 W C 1.507 178.020 176.519 -0.011 0.000 1.395 116 W CA 1.346 58.701 57.345 0.018 0.000 1.267 116 W CB 0.981 30.541 29.460 0.166 0.000 1.259 116 W HN 0.920 nan 8.180 nan 0.000 0.560 117 G N 2.137 111.095 108.800 0.264 0.000 2.199 117 G HA2 -0.242 3.718 3.960 0.001 0.000 0.254 117 G HA3 -0.242 3.718 3.960 0.001 0.000 0.254 117 G C 0.502 175.384 174.900 -0.030 0.000 0.982 117 G CA -0.361 44.797 45.100 0.097 0.000 0.632 117 G HN 1.019 nan 8.290 nan 0.000 0.529 118 G N -0.204 108.541 108.800 -0.092 0.000 2.335 118 G HA2 0.518 4.478 3.960 0.001 0.000 0.268 118 G HA3 0.518 4.478 3.960 0.001 0.000 0.268 118 G C 0.710 175.532 174.900 -0.130 0.000 1.228 118 G CA 1.171 46.157 45.100 -0.191 0.000 0.968 118 G HN 0.667 nan 8.290 nan 0.000 0.459 119 T N 0.910 115.379 114.554 -0.142 0.000 3.051 119 T HA -0.016 4.335 4.350 0.001 0.000 0.254 119 T C 2.184 176.912 174.700 0.046 0.000 0.916 119 T CA 0.754 62.867 62.100 0.022 0.000 0.894 119 T CB 0.194 69.055 68.868 -0.011 0.000 1.251 119 T HN 0.611 nan 8.240 nan 0.000 0.517 120 V N -0.305 119.534 119.914 -0.125 0.000 3.471 120 V HA 0.675 4.796 4.120 0.001 0.000 0.258 120 V C 1.020 177.016 176.094 -0.163 0.000 1.192 120 V CA 0.444 62.710 62.300 -0.057 0.000 1.116 120 V CB -0.793 31.002 31.823 -0.047 0.000 0.792 120 V HN 0.676 nan 8.190 nan 0.000 0.459 121 G N 1.468 109.904 108.800 -0.607 0.000 2.692 121 G HA2 -0.057 3.903 3.960 0.001 0.000 0.686 121 G HA3 -0.057 3.903 3.960 0.001 0.000 0.686 121 G C -1.362 173.306 174.900 -0.386 0.000 1.243 121 G CA -0.128 44.543 45.100 -0.715 0.000 0.782 121 G HN 0.339 nan 8.290 nan 0.000 0.625 122 P HA 0.081 nan 4.420 nan 0.000 0.240 122 P C 0.062 177.089 177.300 -0.455 0.000 1.190 122 P CA 0.324 63.239 63.100 -0.309 0.000 0.781 122 P CB 0.205 31.789 31.700 -0.193 0.000 0.931 123 N N 0.741 119.068 118.700 -0.623 0.000 2.426 123 N HA 0.201 4.942 4.740 0.001 0.000 0.257 123 N C -0.669 174.460 175.510 -0.635 0.000 1.002 123 N CA -0.150 52.527 53.050 -0.622 0.000 0.942 123 N CB 0.556 38.537 38.487 -0.844 0.000 1.112 123 N HN 0.105 nan 8.380 nan 0.000 0.499 124 Y N 0.021 120.142 120.300 -0.300 0.000 2.549 124 Y HA 0.218 4.768 4.550 0.001 0.000 0.339 124 Y C 0.693 176.242 175.900 -0.584 0.000 1.053 124 Y CA -1.013 56.904 58.100 -0.305 0.000 1.105 124 Y CB 1.183 39.536 38.460 -0.179 0.000 1.258 124 Y HN 0.447 nan 8.280 nan 0.000 0.478 125 D N -1.005 119.141 120.400 -0.423 0.000 2.478 125 D HA 0.143 4.784 4.640 0.001 0.000 0.263 125 D C 1.109 177.260 176.300 -0.249 0.000 1.153 125 D CA -0.630 52.862 54.000 -0.847 0.000 1.038 125 D CB 0.323 40.676 40.800 -0.744 0.000 1.120 125 D HN 0.654 nan 8.370 nan 0.000 0.564 126 C N -0.666 118.600 119.300 -0.055 0.000 2.436 126 C HA -0.080 4.381 4.460 0.001 0.000 0.277 126 C C 2.586 177.580 174.990 0.007 0.000 1.241 126 C CA 1.225 60.257 59.018 0.024 0.000 1.721 126 C CB -1.688 26.010 27.740 -0.071 0.000 2.043 126 C HN 0.672 nan 8.230 nan 0.000 0.472 127 S N 1.413 117.156 115.700 0.072 0.000 2.436 127 S HA 0.142 4.612 4.470 0.001 0.000 0.228 127 S C 1.996 176.614 174.600 0.030 0.000 1.014 127 S CA 1.212 59.456 58.200 0.073 0.000 0.950 127 S CB -1.131 62.149 63.200 0.133 0.000 0.784 127 S HN 0.798 nan 8.310 nan 0.000 0.504 128 G N 1.749 110.571 108.800 0.036 0.000 2.408 128 G HA2 0.078 4.039 3.960 0.001 0.000 0.217 128 G HA3 0.078 4.039 3.960 0.001 0.000 0.217 128 G C 0.616 175.559 174.900 0.071 0.000 1.150 128 G CA 0.534 45.674 45.100 0.067 0.000 0.776 128 G HN 0.473 nan 8.290 nan 0.000 0.542 132 A N 1.162 123.862 122.820 -0.199 0.000 1.930 132 A HA 0.087 4.407 4.320 0.001 0.000 0.217 132 A C 2.045 179.080 177.584 -0.916 0.000 1.175 132 A CA 1.953 53.781 52.037 -0.348 0.000 0.627 132 A CB -0.650 18.331 19.000 -0.031 0.000 0.815 132 A HN 0.505 nan 8.150 nan 0.000 0.443 133 A N -1.054 121.249 122.820 -0.862 0.000 1.873 133 A HA 0.027 4.348 4.320 0.001 0.000 0.215 133 A C 1.956 179.069 177.584 -0.784 0.000 1.186 133 A CA 1.477 52.870 52.037 -1.073 0.000 0.616 133 A CB -0.758 17.961 19.000 -0.468 0.000 0.823 133 A HN 0.452 nan 8.150 nan 0.000 0.442 134 F N 0.148 119.808 119.950 -0.482 0.000 2.186 134 F HA -0.032 4.496 4.527 0.001 0.000 0.299 134 F C 2.727 178.197 175.800 -0.551 0.000 1.090 134 F CA 1.003 58.751 58.000 -0.419 0.000 1.307 134 F CB -0.279 38.532 39.000 -0.315 0.000 1.019 134 F HN 0.251 nan 8.300 nan 0.000 0.489 135 A N -0.343 122.155 122.820 -0.537 0.000 2.067 135 A HA -0.153 4.168 4.320 0.001 0.000 0.219 135 A C 2.274 179.527 177.584 -0.552 0.000 1.158 135 A CA 1.495 53.040 52.037 -0.821 0.000 0.661 135 A CB -1.076 17.222 19.000 -1.171 0.000 0.801 135 A HN 0.383 nan 8.150 nan 0.000 0.452 136 S N -0.032 115.347 115.700 -0.535 0.000 2.469 136 S HA -0.085 4.386 4.470 0.001 0.000 0.238 136 S C 1.349 175.827 174.600 -0.203 0.000 0.998 136 S CA 1.389 59.382 58.200 -0.345 0.000 0.957 136 S CB -0.781 62.170 63.200 -0.415 0.000 0.764 136 S HN 1.119 nan 8.310 nan 0.000 0.514 137 V N -3.351 116.420 119.914 -0.238 0.000 3.528 137 V HA 0.731 4.852 4.120 0.001 0.000 0.294 137 V C 1.334 177.396 176.094 -0.054 0.000 1.404 137 V CA 0.108 62.335 62.300 -0.121 0.000 1.065 137 V CB -0.669 31.077 31.823 -0.129 0.000 0.904 137 V HN 0.746 nan 8.190 nan 0.000 0.435 138 G N 1.021 109.729 108.800 -0.154 0.000 2.157 138 G HA2 -0.202 3.759 3.960 0.001 0.000 0.239 138 G HA3 -0.202 3.759 3.960 0.001 0.000 0.239 138 G C -0.122 174.675 174.900 -0.172 0.000 0.982 138 G CA 0.164 45.242 45.100 -0.038 0.000 0.650 138 G HN 0.588 nan 8.290 nan 0.000 0.527 139 I N 0.268 120.562 120.570 -0.460 0.000 2.331 139 I HA 0.450 4.620 4.170 0.001 0.000 0.292 139 I C 0.083 175.967 176.117 -0.388 0.000 0.998 139 I CA -0.826 60.174 61.300 -0.500 0.000 1.267 139 I CB 0.735 38.477 38.000 -0.430 0.000 1.386 139 I HN 0.113 nan 8.210 nan 0.000 0.476 140 W N 7.129 128.406 121.300 -0.039 0.000 2.391 140 W HA 0.550 5.211 4.660 0.001 0.000 0.311 140 W C -0.531 175.863 176.519 -0.208 0.000 1.087 140 W CA -0.371 56.934 57.345 -0.066 0.000 1.209 140 W CB 1.035 30.512 29.460 0.028 0.000 1.273 140 W HN 0.181 nan 8.180 nan 0.000 0.482 141 L N 6.125 127.306 121.223 -0.070 0.000 2.334 141 L HA 0.536 4.877 4.340 0.001 0.000 0.272 141 L C -1.739 174.851 176.870 -0.466 0.000 1.020 141 L CA -2.326 52.275 54.840 -0.399 0.000 0.812 141 L CB 1.171 43.058 42.059 -0.287 0.000 1.264 141 L HN 0.091 nan 8.230 nan 0.000 0.439 142 P HA 0.037 nan 4.420 nan 0.000 0.271 142 P C -0.167 176.939 177.300 -0.323 0.000 1.233 142 P CA -0.323 62.404 63.100 -0.622 0.000 0.789 142 P CB 0.889 32.252 31.700 -0.561 0.000 0.951 143 R N 0.530 120.880 120.500 -0.251 0.000 2.100 143 R HA 0.040 4.381 4.340 0.001 0.000 0.220 143 R C 0.141 176.355 176.300 -0.144 0.000 1.091 143 R CA 1.384 57.340 56.100 -0.241 0.000 0.986 143 R CB -0.571 29.400 30.300 -0.548 0.000 0.888 143 R HN 0.427 nan 8.270 nan 0.000 0.444 144 D N -0.595 119.747 120.400 -0.097 0.000 2.253 144 D HA 0.239 4.879 4.640 0.001 0.000 0.249 144 D C 0.543 176.839 176.300 -0.007 0.000 1.049 144 D CA 0.456 54.457 54.000 0.002 0.000 0.929 144 D CB 1.687 42.512 40.800 0.041 0.000 1.176 144 D HN 0.179 nan 8.370 nan 0.000 0.437 145 A N 1.992 124.921 122.820 0.182 0.000 1.908 145 A HA -0.257 4.063 4.320 0.001 0.000 0.218 145 A C 1.909 179.605 177.584 0.187 0.000 1.181 145 A CA 1.665 53.863 52.037 0.270 0.000 0.627 145 A CB -1.148 18.088 19.000 0.394 0.000 0.818 145 A HN 0.770 nan 8.150 nan 0.000 0.445 146 Y N -0.324 120.053 120.300 0.128 0.000 2.293 146 Y HA -0.120 4.431 4.550 0.001 0.000 0.291 146 Y C 2.114 178.015 175.900 0.002 0.000 1.137 146 Y CA 1.483 59.603 58.100 0.034 0.000 1.202 146 Y CB -0.723 37.768 38.460 0.051 0.000 0.990 146 Y HN 0.384 nan 8.280 nan 0.000 0.537 147 Q N 0.504 119.852 119.800 -0.754 0.000 2.119 147 Q HA -0.177 4.164 4.340 0.001 0.000 0.201 147 Q C 2.263 178.176 176.000 -0.146 0.000 0.972 147 Q CA 1.689 57.205 55.803 -0.479 0.000 0.847 147 Q CB -0.210 28.212 28.738 -0.527 0.000 0.903 147 Q HN 0.687 nan 8.270 nan 0.000 0.433 148 Q N 0.619 120.371 119.800 -0.080 0.000 2.124 148 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 148 Q C 1.898 177.919 176.000 0.035 0.000 0.977 148 Q CA 1.132 56.995 55.803 0.101 0.000 0.850 148 Q CB -0.002 28.877 28.738 0.235 0.000 0.901 148 Q HN 0.388 nan 8.270 nan 0.000 0.429 149 E N -0.062 119.903 120.200 -0.392 0.000 2.072 149 E HA -0.143 4.207 4.350 0.001 0.000 0.191 149 E C 1.920 178.346 176.600 -0.290 0.000 0.985 149 E CA 1.074 56.928 56.400 -0.909 0.000 0.801 149 E CB -0.111 28.970 29.700 -1.031 0.000 0.750 149 E HN 0.413 nan 8.360 nan 0.000 0.452 150 G N -0.186 108.553 108.800 -0.102 0.000 2.484 150 G HA2 -0.217 3.744 3.960 0.001 0.000 0.218 150 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 150 G C 1.196 176.166 174.900 0.118 0.000 1.130 150 G CA 0.255 45.366 45.100 0.019 0.000 0.784 150 G HN 0.343 nan 8.290 nan 0.000 0.543 151 F N 2.655 122.596 119.950 -0.014 0.000 2.387 151 F HA 0.189 4.717 4.527 0.001 0.000 0.294 151 F C 1.725 177.564 175.800 0.064 0.000 1.093 151 F CA 0.904 58.919 58.000 0.025 0.000 1.420 151 F CB -0.223 38.777 39.000 0.001 0.000 1.086 151 F HN 0.046 nan 8.300 nan 0.000 0.531 152 T N -0.417 114.175 114.554 0.062 0.000 2.816 152 T HA 0.221 4.572 4.350 0.001 0.000 0.282 152 T C -0.182 174.630 174.700 0.186 0.000 0.993 152 T CA -0.724 61.424 62.100 0.080 0.000 0.994 152 T CB 1.098 70.085 68.868 0.198 0.000 1.025 152 T HN 0.155 nan 8.240 nan 0.000 0.529 153 Q N 1.613 121.556 119.800 0.238 0.000 2.314 153 Q HA 0.360 4.700 4.340 0.001 0.000 0.257 153 Q C -2.673 173.339 176.000 0.021 0.000 0.975 153 Q CA -2.191 53.625 55.803 0.022 0.000 0.933 153 Q CB 0.446 29.089 28.738 -0.159 0.000 1.195 153 Q HN 0.382 nan 8.270 nan 0.000 0.426 154 P HA 0.084 nan 4.420 nan 0.000 0.267 154 P C -0.854 176.437 177.300 -0.016 0.000 1.205 154 P CA 0.271 63.372 63.100 0.002 0.000 0.765 154 P CB 0.332 32.019 31.700 -0.021 0.000 0.828 155 I N -1.076 119.491 120.570 -0.005 0.000 3.145 155 I HA 0.661 4.832 4.170 0.001 0.000 0.313 155 I C 0.003 176.099 176.117 -0.035 0.000 1.122 155 I CA -1.148 60.135 61.300 -0.029 0.000 0.987 155 I CB 2.241 40.220 38.000 -0.035 0.000 1.236 155 I HN 0.203 nan 8.210 nan 0.000 0.453 156 T N 0.004 114.531 114.554 -0.045 0.000 2.868 156 T HA 0.317 4.668 4.350 0.001 0.000 0.292 156 T C 1.278 175.935 174.700 -0.072 0.000 1.028 156 T CA -0.677 61.395 62.100 -0.047 0.000 1.059 156 T CB 1.096 69.942 68.868 -0.038 0.000 0.991 156 T HN 0.499 nan 8.240 nan 0.000 0.531 157 I N 1.364 121.893 120.570 -0.069 0.000 2.264 157 I HA -0.161 4.010 4.170 0.001 0.000 0.248 157 I C 2.940 178.996 176.117 -0.102 0.000 1.111 157 I CA 1.754 62.998 61.300 -0.094 0.000 1.382 157 I CB -2.156 35.819 38.000 -0.041 0.000 1.060 157 I HN 0.907 nan 8.210 nan 0.000 0.418 158 A N 0.406 123.192 122.820 -0.057 0.000 1.978 158 A HA -0.197 4.124 4.320 0.001 0.000 0.220 158 A C 2.118 179.665 177.584 -0.061 0.000 1.170 158 A CA 1.465 53.477 52.037 -0.042 0.000 0.636 158 A CB -0.601 18.387 19.000 -0.020 0.000 0.810 158 A HN 0.536 nan 8.150 nan 0.000 0.448 159 E N -0.571 119.582 120.200 -0.078 0.000 2.502 159 E HA 0.161 4.512 4.350 0.001 0.000 0.194 159 E C -0.334 176.192 176.600 -0.123 0.000 1.062 159 E CA -0.468 55.887 56.400 -0.075 0.000 0.867 159 E CB -0.100 29.565 29.700 -0.059 0.000 0.888 159 E HN 0.558 nan 8.360 nan 0.000 0.510 160 L N 2.074 123.153 121.223 -0.240 0.000 2.578 160 L HA -0.022 4.319 4.340 0.001 0.000 0.279 160 L C 0.178 176.866 176.870 -0.303 0.000 1.227 160 L CA 0.009 54.576 54.840 -0.455 0.000 0.900 160 L CB 0.185 41.612 42.059 -1.055 0.000 1.144 160 L HN -0.054 nan 8.230 nan 0.000 0.496 161 V N 1.049 120.896 119.914 -0.112 0.000 3.130 161 V HA 0.804 4.925 4.120 0.001 0.000 0.310 161 V C 0.128 176.402 176.094 0.299 0.000 1.158 161 V CA -1.148 61.234 62.300 0.137 0.000 1.029 161 V CB 1.633 33.508 31.823 0.087 0.000 1.057 161 V HN 0.817 nan 8.190 nan 0.000 0.436 162 A N 1.196 124.200 122.820 0.307 0.000 2.580 162 A HA 0.475 4.796 4.320 0.001 0.000 0.244 162 A C 1.595 179.285 177.584 0.176 0.000 1.045 162 A CA 1.080 53.255 52.037 0.232 0.000 0.761 162 A CB -1.018 18.051 19.000 0.115 0.000 0.962 162 A HN 2.926 nan 8.150 nan 0.000 0.512 163 G N 2.253 111.161 108.800 0.181 0.000 2.175 163 G HA2 -0.186 3.774 3.960 0.001 0.000 0.244 163 G HA3 -0.186 3.774 3.960 0.001 0.000 0.244 163 G C -0.035 175.007 174.900 0.237 0.000 0.982 163 G CA 0.309 45.511 45.100 0.170 0.000 0.641 163 G HN 0.829 nan 8.290 nan 0.000 0.527 164 D N 0.234 120.749 120.400 0.192 0.000 2.358 164 D HA 0.557 5.197 4.640 0.001 0.000 0.244 164 D C 1.038 177.388 176.300 0.084 0.000 1.163 164 D CA -0.016 54.055 54.000 0.118 0.000 0.945 164 D CB 0.824 41.637 40.800 0.022 0.000 1.152 164 D HN 0.288 nan 8.370 nan 0.000 0.451 165 L N 0.605 121.805 121.223 -0.037 0.000 2.322 165 L HA 0.438 4.778 4.340 0.001 0.000 0.279 165 L C -0.330 176.229 176.870 -0.518 0.000 1.036 165 L CA -0.992 53.683 54.840 -0.275 0.000 0.807 165 L CB 1.587 43.422 42.059 -0.373 0.000 1.226 165 L HN -0.049 nan 8.230 nan 0.000 0.433 166 V N 2.616 122.174 119.914 -0.593 0.000 2.459 166 V HA 0.444 4.565 4.120 0.001 0.000 0.295 166 V C -0.520 175.034 176.094 -0.901 0.000 1.029 166 V CA -0.442 61.476 62.300 -0.637 0.000 0.874 166 V CB 1.496 33.020 31.823 -0.499 0.000 0.985 166 V HN 0.357 nan 8.190 nan 0.000 0.438 167 F N 4.299 123.994 119.950 -0.425 0.000 2.480 167 F HA 0.795 5.322 4.527 0.001 0.000 0.329 167 F C -0.344 175.151 175.800 -0.509 0.000 1.091 167 F CA -0.760 57.086 58.000 -0.257 0.000 0.972 167 F CB 1.590 40.545 39.000 -0.075 0.000 1.150 167 F HN 0.282 nan 8.300 nan 0.000 0.467 168 F N 0.477 120.623 119.950 0.328 0.000 2.576 168 F HA 0.865 5.393 4.527 0.001 0.000 0.313 168 F C 0.414 176.383 175.800 0.282 0.000 1.078 168 F CA -0.943 57.225 58.000 0.280 0.000 0.921 168 F CB 2.102 41.323 39.000 0.368 0.000 1.232 168 F HN 0.673 nan 8.300 nan 0.000 0.459 169 G N 0.056 109.080 108.800 0.374 0.000 2.399 169 G HA2 0.412 4.373 3.960 0.001 0.000 0.256 169 G HA3 0.412 4.373 3.960 0.001 0.000 0.256 169 G C -0.916 174.081 174.900 0.161 0.000 1.236 169 G CA -0.235 45.025 45.100 0.267 0.000 0.914 169 G HN 0.777 nan 8.290 nan 0.000 0.482 170 T N -1.509 113.115 114.554 0.118 0.000 2.788 170 T HA 0.470 4.821 4.350 0.001 0.000 0.280 170 T C 1.965 176.698 174.700 0.054 0.000 0.984 170 T CA 1.088 63.230 62.100 0.069 0.000 0.972 170 T CB 1.154 70.052 68.868 0.051 0.000 1.039 170 T HN 1.716 nan 8.240 nan 0.000 0.530 171 S N -0.791 114.928 115.700 0.031 0.000 2.469 171 S HA -0.076 4.395 4.470 0.001 0.000 0.238 171 S C 2.341 176.950 174.600 0.017 0.000 0.998 171 S CA 1.172 59.383 58.200 0.019 0.000 0.957 171 S CB -1.244 61.962 63.200 0.009 0.000 0.764 171 S HN 1.018 nan 8.310 nan 0.000 0.514 172 Q N 1.801 121.613 119.800 0.019 0.000 2.134 172 Q HA 0.285 4.626 4.340 0.001 0.000 0.195 172 Q C 1.021 177.028 176.000 0.012 0.000 0.958 172 Q CA 1.176 56.983 55.803 0.008 0.000 0.840 172 Q CB -0.463 28.274 28.738 -0.001 0.000 0.918 172 Q HN 0.982 nan 8.270 nan 0.000 0.467 173 K N -2.648 117.773 120.400 0.035 0.000 2.597 173 K HA 0.732 5.052 4.320 0.001 0.000 0.282 173 K C -1.430 175.243 176.600 0.122 0.000 0.975 173 K CA -0.361 55.959 56.287 0.055 0.000 0.867 173 K CB 1.401 33.907 32.500 0.010 0.000 1.465 173 K HN 0.351 nan 8.250 nan 0.000 0.417 174 A N 1.011 123.925 122.820 0.157 0.000 2.454 174 A HA 0.321 4.642 4.320 0.001 0.000 0.260 174 A C 0.698 178.480 177.584 0.331 0.000 1.106 174 A CA 0.325 52.516 52.037 0.257 0.000 0.780 174 A CB -0.116 19.020 19.000 0.227 0.000 1.044 174 A HN 0.841 nan 8.150 nan 0.000 0.498 175 T N -0.813 113.977 114.554 0.395 0.000 3.043 175 T HA 0.319 4.670 4.350 0.001 0.000 0.272 175 T C 0.171 175.234 174.700 0.606 0.000 0.990 175 T CA 0.464 62.828 62.100 0.441 0.000 0.897 175 T CB -0.316 68.766 68.868 0.357 0.000 1.111 175 T HN 0.828 nan 8.240 nan 0.000 0.529 176 H N -0.330 119.043 119.070 0.505 0.000 3.012 176 H HA 0.752 5.308 4.556 0.001 0.000 0.367 176 H C -1.895 173.781 175.328 0.580 0.000 1.211 176 H CA -0.671 55.685 56.048 0.513 0.000 1.139 176 H CB 2.349 32.395 29.762 0.473 0.000 1.838 176 H HN 0.145 nan 8.280 nan 0.000 0.550 177 V N 3.336 123.163 119.914 -0.145 0.000 3.012 177 V HA 0.882 5.003 4.120 0.001 0.000 0.307 177 V C -0.766 175.247 176.094 -0.135 0.000 1.166 177 V CA 0.371 62.651 62.300 -0.034 0.000 0.974 177 V CB 1.914 33.746 31.823 0.014 0.000 1.040 177 V HN 1.047 nan 8.190 nan 0.000 0.428 178 G N 3.383 112.172 108.800 -0.019 0.000 2.725 178 G HA2 0.656 4.616 3.960 0.001 0.000 0.288 178 G HA3 0.656 4.616 3.960 0.001 0.000 0.288 178 G C -2.155 172.784 174.900 0.066 0.000 1.399 178 G CA -0.835 44.331 45.100 0.109 0.000 0.859 178 G HN 0.964 nan 8.290 nan 0.000 0.479 179 L N 0.715 122.044 121.223 0.176 0.000 2.280 179 L HA 0.576 4.917 4.340 0.001 0.000 0.287 179 L C -0.750 176.260 176.870 0.234 0.000 1.023 179 L CA -1.057 53.883 54.840 0.166 0.000 0.819 179 L CB 0.968 43.104 42.059 0.128 0.000 1.212 179 L HN 0.543 nan 8.230 nan 0.000 0.420 180 Y N 4.594 124.952 120.300 0.097 0.000 2.497 180 Y HA 0.197 4.748 4.550 0.001 0.000 0.334 180 Y C 0.295 176.263 175.900 0.114 0.000 1.199 180 Y CA 0.413 58.589 58.100 0.126 0.000 1.425 180 Y CB 0.768 39.269 38.460 0.068 0.000 1.291 180 Y HN 0.717 nan 8.280 nan 0.000 0.562 181 L N 3.496 124.459 121.223 -0.434 0.000 3.211 181 L HA 0.676 5.017 4.340 0.001 0.000 0.175 181 L C -0.068 176.586 176.870 -0.360 0.000 1.378 181 L CA -0.085 54.597 54.840 -0.263 0.000 0.987 181 L CB -0.333 41.622 42.059 -0.174 0.000 1.457 181 L HN 0.622 nan 8.230 nan 0.000 0.628 182 A N -1.114 121.439 122.820 -0.444 0.000 2.594 182 A HA 0.484 4.805 4.320 0.001 0.000 0.296 182 A C -1.331 176.232 177.584 -0.035 0.000 1.061 182 A CA -0.412 51.530 52.037 -0.158 0.000 0.689 182 A CB 1.185 20.175 19.000 -0.016 0.000 1.280 182 A HN 0.411 nan 8.150 nan 0.000 0.406 183 D N 0.317 120.805 120.400 0.147 0.000 2.708 183 D HA -0.092 4.548 4.640 0.001 0.000 0.236 183 D C 1.264 177.638 176.300 0.123 0.000 1.146 183 D CA 3.261 57.371 54.000 0.184 0.000 0.662 183 D CB -1.100 39.812 40.800 0.187 0.000 1.059 183 D HN 2.263 nan 8.370 nan 0.000 0.428 184 G N -2.049 106.851 108.800 0.166 0.000 2.241 184 G HA2 -0.371 3.589 3.960 0.001 0.000 0.244 184 G HA3 -0.371 3.589 3.960 0.001 0.000 0.244 184 G C 0.250 175.106 174.900 -0.074 0.000 0.998 184 G CA 0.200 45.350 45.100 0.084 0.000 0.621 184 G HN 0.447 nan 8.290 nan 0.000 0.519 185 Y N 0.500 120.711 120.300 -0.148 0.000 2.304 185 Y HA 0.591 5.141 4.550 0.000 0.000 0.327 185 Y C 0.594 176.366 175.900 -0.213 0.000 1.209 185 Y CA 0.223 58.213 58.100 -0.185 0.000 1.299 185 Y CB 0.767 39.102 38.460 -0.209 0.000 1.249 185 Y HN 0.509 nan 8.280 nan 0.000 0.519 186 Y N 0.347 120.641 120.300 -0.009 0.000 2.581 186 Y HA 0.664 5.215 4.550 0.001 0.000 0.337 186 Y C -1.841 174.072 175.900 0.022 0.000 1.108 186 Y CA -1.898 56.187 58.100 -0.026 0.000 1.033 186 Y CB 0.961 39.452 38.460 0.052 0.000 1.318 186 Y HN 0.555 nan 8.280 nan 0.000 0.459 187 I N 3.714 124.362 120.570 0.130 0.000 2.441 187 I HA 0.665 4.836 4.170 0.001 0.000 0.295 187 I C -1.120 175.172 176.117 0.292 0.000 0.994 187 I CA -0.579 60.794 61.300 0.122 0.000 1.144 187 I CB 1.327 39.355 38.000 0.048 0.000 1.314 187 I HN 1.053 nan 8.210 nan 0.000 0.445 188 H N 2.285 121.377 119.070 0.037 0.000 3.042 188 H HA 0.423 4.980 4.556 0.001 0.000 0.346 188 H C -1.738 173.611 175.328 0.034 0.000 1.294 188 H CA -1.099 54.985 56.048 0.060 0.000 1.141 188 H CB 1.280 31.138 29.762 0.161 0.000 1.872 188 H HN 0.390 nan 8.280 nan 0.000 0.541 189 S N 1.407 117.123 115.700 0.027 0.000 2.457 189 S HA 0.490 4.960 4.470 0.001 0.000 0.289 189 S C -0.564 174.116 174.600 0.133 0.000 1.163 189 S CA -0.169 58.046 58.200 0.024 0.000 1.078 189 S CB 0.253 63.504 63.200 0.085 0.000 0.987 189 S HN 0.786 nan 8.310 nan 0.000 0.482 190 S N 3.443 119.091 115.700 -0.086 0.000 2.568 190 S HA 0.824 5.295 4.470 0.001 0.000 0.293 190 S C 0.337 174.656 174.600 -0.468 0.000 1.089 190 S CA -0.710 57.318 58.200 -0.288 0.000 0.945 190 S CB 1.184 64.055 63.200 -0.548 0.000 1.077 190 S HN 0.852 nan 8.310 nan 0.000 0.485 191 G N 0.545 108.845 108.800 -0.833 0.000 2.667 191 G HA2 0.256 4.217 3.960 0.001 0.000 0.250 191 G HA3 0.256 4.217 3.960 0.001 0.000 0.250 191 G C 0.438 175.193 174.900 -0.242 0.000 1.212 191 G CA -0.608 44.029 45.100 -0.771 0.000 0.874 191 G HN 0.884 nan 8.290 nan 0.000 0.561 192 K N -0.798 119.533 120.400 -0.116 0.000 2.097 192 K HA -0.089 4.232 4.320 0.001 0.000 0.205 192 K C 1.675 178.259 176.600 -0.027 0.000 1.050 192 K CA 1.433 57.703 56.287 -0.029 0.000 0.938 192 K CB 0.017 32.526 32.500 0.014 0.000 0.718 192 K HN 0.504 nan 8.250 nan 0.000 0.442 193 D N 0.119 120.501 120.400 -0.030 0.000 2.077 193 D HA -0.180 4.460 4.640 0.001 0.000 0.196 193 D C 1.829 178.109 176.300 -0.032 0.000 0.986 193 D CA 1.273 55.262 54.000 -0.018 0.000 0.829 193 D CB -0.018 40.779 40.800 -0.005 0.000 0.983 193 D HN 0.317 nan 8.370 nan 0.000 0.453 194 Q N -0.090 119.677 119.800 -0.054 0.000 2.391 194 Q HA 0.127 4.467 4.340 0.001 0.000 0.211 194 Q C 0.995 177.008 176.000 0.021 0.000 0.908 194 Q CA 0.342 56.096 55.803 -0.080 0.000 0.920 194 Q CB 0.584 29.188 28.738 -0.224 0.000 1.056 194 Q HN 0.165 nan 8.270 nan 0.000 0.523 195 G N -0.265 108.568 108.800 0.055 0.000 3.099 195 G HA2 0.250 4.211 3.960 0.001 0.000 0.151 195 G HA3 0.250 4.211 3.960 0.001 0.000 0.151 195 G C 0.168 175.067 174.900 -0.001 0.000 1.265 195 G CA -0.495 44.666 45.100 0.102 0.000 0.981 195 G HN 0.102 nan 8.290 nan 0.000 0.601 196 R N -0.289 120.171 120.500 -0.066 0.000 2.362 196 R HA 0.188 4.529 4.340 0.001 0.000 0.227 196 R C -0.209 176.077 176.300 -0.023 0.000 0.905 196 R CA 0.205 56.276 56.100 -0.050 0.000 1.067 196 R CB 0.399 30.648 30.300 -0.085 0.000 1.078 196 R HN 0.486 nan 8.270 nan 0.000 0.516 197 D N 0.775 121.164 120.400 -0.019 0.000 2.737 197 D HA -0.162 4.479 4.640 0.001 0.000 0.238 197 D C -0.054 176.313 176.300 0.111 0.000 1.157 197 D CA 1.623 55.660 54.000 0.061 0.000 0.694 197 D CB -1.015 39.825 40.800 0.067 0.000 1.021 197 D HN 0.603 nan 8.370 nan 0.000 0.420 198 G N -1.033 107.827 108.800 0.100 0.000 2.325 198 G HA2 0.096 4.056 3.960 0.001 0.000 0.285 198 G HA3 0.096 4.056 3.960 0.001 0.000 0.285 198 G C -0.441 174.452 174.900 -0.012 0.000 1.303 198 G CA -0.482 44.665 45.100 0.078 0.000 0.970 198 G HN 0.384 nan 8.290 nan 0.000 0.490 199 I N 1.648 122.209 120.570 -0.016 0.000 2.496 199 I HA 0.552 4.723 4.170 0.001 0.000 0.285 199 I C 1.125 177.198 176.117 -0.073 0.000 1.080 199 I CA 0.944 62.213 61.300 -0.053 0.000 1.404 199 I CB 0.882 38.862 38.000 -0.033 0.000 1.403 199 I HN 1.057 nan 8.210 nan 0.000 0.539 200 G N 6.148 114.891 108.800 -0.096 0.000 2.548 200 G HA2 0.652 4.613 3.960 0.001 0.000 0.301 200 G HA3 0.652 4.613 3.960 0.001 0.000 0.301 200 G C -1.527 173.376 174.900 0.004 0.000 1.349 200 G CA -0.635 44.428 45.100 -0.061 0.000 0.792 200 G HN 0.400 nan 8.290 nan 0.000 0.481 201 I N 0.933 121.491 120.570 -0.020 0.000 2.433 201 I HA 0.427 4.597 4.170 0.001 0.000 0.292 201 I C -0.934 175.108 176.117 -0.125 0.000 1.001 201 I CA -0.618 60.641 61.300 -0.067 0.000 1.119 201 I CB 2.160 40.128 38.000 -0.054 0.000 1.289 201 I HN 0.312 nan 8.210 nan 0.000 0.438 202 D N 5.367 125.498 120.400 -0.448 0.000 2.566 202 D HA 0.563 5.204 4.640 0.001 0.000 0.254 202 D C -1.117 174.850 176.300 -0.555 0.000 1.090 202 D CA -0.394 53.316 54.000 -0.483 0.000 1.034 202 D CB 3.290 43.777 40.800 -0.521 0.000 1.434 202 D HN 0.288 nan 8.370 nan 0.000 0.509 203 I N 0.853 121.240 120.570 -0.305 0.000 2.569 203 I HA 0.259 4.430 4.170 0.001 0.000 0.296 203 I C -0.668 175.444 176.117 -0.009 0.000 1.028 203 I CA -0.785 60.319 61.300 -0.326 0.000 1.082 203 I CB 1.583 39.202 38.000 -0.636 0.000 1.264 203 I HN 0.210 nan 8.210 nan 0.000 0.429 204 L N 6.879 128.140 121.223 0.062 0.000 2.391 204 L HA 0.296 4.637 4.340 0.001 0.000 0.249 204 L C -0.016 176.496 176.870 -0.597 0.000 1.308 204 L CA 0.253 55.085 54.840 -0.014 0.000 1.209 204 L CB -0.466 41.730 42.059 0.228 0.000 1.401 204 L HN 0.496 nan 8.230 nan 0.000 0.416 205 S N 0.106 115.335 115.700 -0.784 0.000 2.565 205 S HA 0.287 4.758 4.470 0.001 0.000 0.269 205 S C 0.338 174.636 174.600 -0.504 0.000 1.153 205 S CA -0.634 57.146 58.200 -0.700 0.000 0.835 205 S CB 1.651 64.645 63.200 -0.343 0.000 1.122 205 S HN 0.541 nan 8.310 nan 0.000 0.462 206 E N 0.707 120.745 120.200 -0.270 0.000 2.481 206 E HA 0.029 4.379 4.350 0.001 0.000 0.195 206 E C 0.838 177.417 176.600 -0.035 0.000 1.047 206 E CA 0.235 56.612 56.400 -0.038 0.000 0.867 206 E CB 0.165 29.907 29.700 0.071 0.000 0.858 206 E HN 0.417 nan 8.360 nan 0.000 0.513 207 Q N -0.049 119.707 119.800 -0.073 0.000 2.482 207 Q HA 0.065 4.406 4.340 0.001 0.000 0.209 207 Q C 0.868 176.841 176.000 -0.045 0.000 0.961 207 Q CA 0.330 56.105 55.803 -0.046 0.000 0.945 207 Q CB -0.203 28.505 28.738 -0.050 0.000 1.012 207 Q HN 0.154 nan 8.270 nan 0.000 0.515 208 G N 1.587 110.350 108.800 -0.061 0.000 2.621 208 G HA2 0.230 4.191 3.960 0.001 0.000 0.271 208 G HA3 0.230 4.191 3.960 0.001 0.000 0.271 208 G C -0.098 174.802 174.900 0.000 0.000 1.236 208 G CA -0.292 44.783 45.100 -0.041 0.000 0.958 208 G HN 0.244 nan 8.290 nan 0.000 0.512 209 D N -1.072 119.336 120.400 0.013 0.000 2.356 209 D HA 0.321 4.962 4.640 0.001 0.000 0.258 209 D C 1.555 177.880 176.300 0.042 0.000 1.279 209 D CA 0.243 54.259 54.000 0.026 0.000 1.016 209 D CB 0.225 41.041 40.800 0.027 0.000 1.107 209 D HN 0.399 nan 8.370 nan 0.000 0.544 210 A N -0.506 122.339 122.820 0.041 0.000 1.930 210 A HA -0.056 4.265 4.320 0.001 0.000 0.217 210 A C 2.362 179.985 177.584 0.066 0.000 1.175 210 A CA 1.566 53.630 52.037 0.044 0.000 0.627 210 A CB -0.935 18.083 19.000 0.029 0.000 0.815 210 A HN 0.368 nan 8.150 nan 0.000 0.443 211 V N -0.280 119.685 119.914 0.084 0.000 2.295 211 V HA -0.218 3.902 4.120 0.001 0.000 0.246 211 V C 2.786 179.021 176.094 0.236 0.000 1.049 211 V CA 2.294 64.686 62.300 0.155 0.000 1.024 211 V CB -0.869 31.047 31.823 0.154 0.000 0.648 211 V HN 0.550 nan 8.190 nan 0.000 0.447 212 S N 0.067 115.866 115.700 0.164 0.000 2.374 212 S HA -0.219 4.251 4.470 0.001 0.000 0.227 212 S C 1.886 176.627 174.600 0.234 0.000 1.037 212 S CA 1.973 60.280 58.200 0.178 0.000 1.024 212 S CB -0.457 62.778 63.200 0.058 0.000 0.861 212 S HN 0.449 nan 8.310 nan 0.000 0.456 213 L N 2.204 123.526 121.223 0.165 0.000 2.093 213 L HA -0.069 4.271 4.340 0.001 0.000 0.208 213 L C 2.392 179.364 176.870 0.170 0.000 1.085 213 L CA 2.168 57.120 54.840 0.186 0.000 0.755 213 L CB -1.089 41.039 42.059 0.116 0.000 0.904 213 L HN 0.415 nan 8.230 nan 0.000 0.435 214 S N -1.595 114.152 115.700 0.078 0.000 2.368 214 S HA -0.249 4.221 4.470 0.001 0.000 0.225 214 S C 2.059 176.574 174.600 -0.141 0.000 1.030 214 S CA 1.426 59.584 58.200 -0.069 0.000 0.999 214 S CB -1.163 61.922 63.200 -0.192 0.000 0.844 214 S HN 0.530 nan 8.310 nan 0.000 0.459 215 Y N 0.178 120.514 120.300 0.060 0.000 2.220 215 Y HA 0.032 4.583 4.550 0.001 0.000 0.291 215 Y C 2.553 178.630 175.900 0.294 0.000 1.129 215 Y CA 1.066 59.175 58.100 0.015 0.000 1.161 215 Y CB -0.881 37.447 38.460 -0.220 0.000 0.997 215 Y HN 0.327 nan 8.280 nan 0.000 0.522 216 Y N 1.360 121.856 120.300 0.326 0.000 2.165 216 Y HA -0.302 4.249 4.550 0.001 0.000 0.286 216 Y C 2.081 178.110 175.900 0.215 0.000 1.155 216 Y CA 1.697 59.979 58.100 0.302 0.000 1.164 216 Y CB -0.631 37.949 38.460 0.201 0.000 0.978 216 Y HN 0.198 nan 8.280 nan 0.000 0.513 217 Q N -0.482 119.366 119.800 0.079 0.000 2.364 217 Q HA -0.192 4.148 4.340 0.001 0.000 0.209 217 Q C 1.339 177.330 176.000 -0.015 0.000 0.977 217 Q CA 1.453 57.229 55.803 -0.045 0.000 0.885 217 Q CB -0.069 28.674 28.738 0.008 0.000 0.941 217 Q HN 0.653 nan 8.270 nan 0.000 0.464 218 Q N -0.121 119.742 119.800 0.104 0.000 2.219 218 Q HA 0.141 4.481 4.340 0.001 0.000 0.209 218 Q C -0.572 175.574 176.000 0.242 0.000 0.854 218 Q CA -0.388 55.514 55.803 0.165 0.000 0.960 218 Q CB 0.530 29.385 28.738 0.196 0.000 1.116 218 Q HN 0.159 nan 8.270 nan 0.000 0.500 219 L N 1.291 122.605 121.223 0.152 0.000 2.559 219 L HA -0.038 4.303 4.340 0.001 0.000 0.274 219 L C 0.810 177.622 176.870 -0.095 0.000 1.205 219 L CA 0.944 55.744 54.840 -0.066 0.000 0.907 219 L CB 0.455 42.426 42.059 -0.146 0.000 1.153 219 L HN 0.031 nan 8.230 nan 0.000 0.490 220 R N 3.034 123.464 120.500 -0.116 0.000 2.146 220 R HA 0.456 4.797 4.340 0.001 0.000 0.206 220 R C 0.544 176.815 176.300 -0.050 0.000 1.049 220 R CA 0.325 56.403 56.100 -0.037 0.000 1.029 220 R CB 0.308 30.631 30.300 0.039 0.000 0.949 220 R HN 0.927 nan 8.270 nan 0.000 0.471 221 G N -0.807 107.948 108.800 -0.076 0.000 2.336 221 G HA2 0.489 4.450 3.960 0.001 0.000 0.286 221 G HA3 0.489 4.450 3.960 0.001 0.000 0.286 221 G C -1.962 172.950 174.900 0.020 0.000 1.269 221 G CA -0.251 44.836 45.100 -0.023 0.000 0.873 221 G HN 0.265 nan 8.290 nan 0.000 0.494 222 A N -1.575 121.301 122.820 0.093 0.000 2.572 222 A HA 1.024 5.345 4.320 0.001 0.000 0.295 222 A C -0.154 177.551 177.584 0.202 0.000 1.072 222 A CA 0.248 52.326 52.037 0.068 0.000 0.691 222 A CB 1.759 20.706 19.000 -0.087 0.000 1.291 222 A HN 2.370 nan 8.150 nan 0.000 0.404 223 G N 0.051 108.995 108.800 0.240 0.000 2.667 223 G HA2 0.602 4.563 3.960 0.001 0.000 0.298 223 G HA3 0.602 4.563 3.960 0.001 0.000 0.298 223 G C -1.114 173.873 174.900 0.145 0.000 1.377 223 G CA -0.699 44.556 45.100 0.258 0.000 0.964 223 G HN 0.821 nan 8.290 nan 0.000 0.493 224 R N 1.247 121.821 120.500 0.123 0.000 2.393 224 R HA 0.561 4.901 4.340 0.001 0.000 0.310 224 R C -0.640 175.748 176.300 0.147 0.000 0.968 224 R CA -0.527 55.641 56.100 0.114 0.000 0.867 224 R CB 1.626 31.978 30.300 0.086 0.000 1.124 224 R HN 0.288 nan 8.270 nan 0.000 0.450 225 V N 7.234 127.189 119.914 0.069 0.000 2.439 225 V HA 0.092 4.213 4.120 0.001 0.000 0.271 225 V C 0.372 176.487 176.094 0.036 0.000 1.040 225 V CA 0.197 62.468 62.300 -0.048 0.000 1.002 225 V CB 0.347 32.059 31.823 -0.186 0.000 1.000 225 V HN 0.834 nan 8.190 nan 0.000 0.477 226 F N 3.295 123.163 119.950 -0.136 0.000 2.728 226 F HA 0.524 5.052 4.527 0.001 0.000 0.314 226 F C 0.395 176.161 175.800 -0.057 0.000 1.094 226 F CA -0.763 57.188 58.000 -0.082 0.000 1.217 226 F CB 0.089 39.032 39.000 -0.095 0.000 1.056 226 F HN 0.422 nan 8.300 nan 0.000 0.577 227 K N -0.336 119.691 120.400 -0.621 0.000 2.578 227 K HA 0.558 4.878 4.320 0.001 0.000 0.287 227 K C -1.313 175.235 176.600 -0.086 0.000 1.010 227 K CA -0.913 55.173 56.287 -0.336 0.000 0.889 227 K CB 1.600 33.799 32.500 -0.501 0.000 1.514 227 K HN -0.092 nan 8.250 nan 0.000 0.424 228 S N 0.281 116.071 115.700 0.150 0.000 2.578 228 S HA 0.258 4.728 4.470 0.001 0.000 0.283 228 S C -1.047 173.815 174.600 0.436 0.000 1.195 228 S CA -0.655 57.728 58.200 0.305 0.000 1.050 228 S CB 0.240 63.632 63.200 0.320 0.000 1.012 228 S HN 0.506 nan 8.310 nan 0.000 0.511 229 Y N 2.509 122.965 120.300 0.259 0.000 2.620 229 Y HA 0.343 4.894 4.550 0.001 0.000 0.330 229 Y C 0.438 176.427 175.900 0.148 0.000 1.186 229 Y CA 0.833 58.996 58.100 0.104 0.000 1.467 229 Y CB 0.058 38.393 38.460 -0.209 0.000 1.262 229 Y HN 0.733 nan 8.280 nan 0.000 0.550 230 E N 7.566 127.532 120.200 -0.390 0.000 2.113 230 E HA 0.432 4.783 4.350 0.001 0.000 0.273 230 E C -2.885 173.390 176.600 -0.542 0.000 0.924 230 E CA -2.419 53.816 56.400 -0.274 0.000 0.764 230 E CB 0.331 29.933 29.700 -0.162 0.000 1.104 230 E HN 0.526 nan 8.360 nan 0.000 0.406 231 P HA 0.082 nan 4.420 nan 0.000 0.270 231 P C -0.198 177.014 177.300 -0.147 0.000 1.223 231 P CA -0.305 62.734 63.100 -0.102 0.000 0.785 231 P CB 0.501 32.264 31.700 0.106 0.000 0.923 232 Q N 0.111 119.842 119.800 -0.115 0.000 2.386 232 Q HA 0.258 4.599 4.340 0.001 0.000 0.282 232 Q C 0.838 176.769 176.000 -0.115 0.000 1.050 232 Q CA 0.119 55.849 55.803 -0.122 0.000 0.918 232 Q CB 0.009 28.663 28.738 -0.140 0.000 1.266 232 Q HN 0.432 nan 8.270 nan 0.000 0.423 233 R N 2.512 122.950 120.500 -0.103 0.000 2.570 233 R HA 0.315 4.655 4.340 0.001 0.000 0.277 233 R C 0.053 176.283 176.300 -0.118 0.000 1.039 233 R CA 0.560 56.604 56.100 -0.093 0.000 1.065 233 R CB -0.325 29.931 30.300 -0.073 0.000 0.964 233 R HN 0.881 nan 8.270 nan 0.000 0.428 234 R N 0.000 120.427 120.500 -0.122 0.000 2.786 234 R HA 0.000 4.341 4.340 0.001 0.000 0.208 234 R CA 0.000 56.007 56.100 -0.154 0.000 0.921 234 R CB 0.000 30.160 30.300 -0.234 0.000 0.687 234 R HN 0.000 nan 8.270 nan 0.000 0.535