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 3hjm_1_B DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIVTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.067 177.300 -0.388 0.000 1.155 2 P CA 0.000 62.837 63.100 -0.439 0.000 0.800 2 P CB 0.000 31.549 31.700 -0.252 0.000 0.726 3 Y N -0.165 120.093 120.300 -0.070 0.000 2.352 3 Y HA 0.708 5.242 4.550 -0.026 0.000 0.339 3 Y C 0.692 176.477 175.900 -0.192 0.000 0.992 3 Y CA -0.558 57.412 58.100 -0.217 0.000 1.100 3 Y CB 2.169 40.601 38.460 -0.046 0.000 1.192 3 Y HN 0.011 nan 8.280 nan 0.000 0.458 4 T N 3.189 117.588 114.554 -0.259 0.000 2.848 4 T HA 0.553 4.889 4.350 -0.024 0.000 0.285 4 T C -0.927 173.665 174.700 -0.179 0.000 0.995 4 T CA -0.671 61.354 62.100 -0.126 0.000 0.970 4 T CB 1.326 70.130 68.868 -0.106 0.000 0.976 4 T HN 0.289 nan 8.240 nan 0.000 0.441 5 V N 3.815 123.797 119.914 0.112 0.000 2.398 5 V HA 0.495 4.600 4.120 -0.024 0.000 0.286 5 V C -0.328 175.850 176.094 0.140 0.000 1.026 5 V CA -0.692 61.718 62.300 0.184 0.000 0.868 5 V CB 1.668 33.649 31.823 0.263 0.000 0.982 5 V HN 0.734 nan 8.190 nan 0.000 0.443 6 V N 6.083 126.054 119.914 0.096 0.000 2.350 6 V HA 0.594 4.699 4.120 -0.024 0.000 0.285 6 V C -0.867 175.273 176.094 0.077 0.000 1.014 6 V CA -0.569 61.770 62.300 0.064 0.000 0.831 6 V CB 0.975 32.814 31.823 0.027 0.000 1.000 6 V HN 0.776 nan 8.190 nan 0.000 0.433 7 Y N 4.152 124.350 120.300 -0.170 0.000 2.689 7 Y HA 0.662 5.196 4.550 -0.027 0.000 0.333 7 Y C -0.612 175.079 175.900 -0.347 0.000 1.208 7 Y CA -2.083 55.823 58.100 -0.324 0.000 1.055 7 Y CB 1.513 39.907 38.460 -0.110 0.000 1.304 7 Y HN 0.504 nan 8.280 nan 0.000 0.455 8 F N 3.783 123.316 119.950 -0.696 0.000 2.535 8 F HA 0.265 4.776 4.527 -0.027 0.000 0.332 8 F C -1.633 173.982 175.800 -0.310 0.000 1.208 8 F CA -1.517 56.165 58.000 -0.531 0.000 1.330 8 F CB -0.172 38.428 39.000 -0.666 0.000 1.167 8 F HN 0.214 nan 8.300 nan 0.000 0.597 9 P HA 0.141 nan 4.420 nan 0.000 0.230 9 P C -0.894 176.418 177.300 0.021 0.000 1.791 9 P CA 0.230 63.354 63.100 0.039 0.000 1.020 9 P CB -0.143 31.577 31.700 0.034 0.000 1.977 10 V N -0.944 118.995 119.914 0.042 0.000 3.159 10 V HA 0.483 4.588 4.120 -0.024 0.000 0.308 10 V C 1.340 177.550 176.094 0.193 0.000 1.190 10 V CA -1.220 61.115 62.300 0.060 0.000 1.037 10 V CB 2.412 34.237 31.823 0.004 0.000 1.060 10 V HN -0.044 nan 8.190 nan 0.000 0.437 11 R N 1.531 122.100 120.500 0.115 0.000 2.070 11 R HA 0.246 4.572 4.340 -0.024 0.000 0.227 11 R C 1.693 178.146 176.300 0.254 0.000 1.147 11 R CA 1.732 57.913 56.100 0.136 0.000 0.924 11 R CB -0.932 29.353 30.300 -0.026 0.000 0.827 11 R HN 1.492 nan 8.270 nan 0.000 0.431 12 G N 0.829 109.761 108.800 0.220 0.000 2.652 12 G HA2 -0.408 3.537 3.960 -0.024 0.000 0.318 12 G HA3 -0.408 3.537 3.960 -0.024 0.000 0.318 12 G C 0.421 175.423 174.900 0.169 0.000 1.295 12 G CA 0.857 46.121 45.100 0.273 0.000 0.999 12 G HN 0.432 nan 8.290 nan 0.000 0.548 13 R N -0.687 119.898 120.500 0.141 0.000 2.328 13 R HA 0.203 4.529 4.340 -0.024 0.000 0.200 13 R C 1.727 177.846 176.300 -0.301 0.000 0.983 13 R CA 0.734 56.790 56.100 -0.074 0.000 1.062 13 R CB -0.367 29.919 30.300 -0.025 0.000 0.956 13 R HN 0.392 nan 8.270 nan 0.000 0.479 14 C N -1.011 118.065 119.300 -0.373 0.000 3.070 14 C HA 0.293 4.738 4.460 -0.024 0.000 0.280 14 C C 2.436 177.369 174.990 -0.096 0.000 1.264 14 C CA -0.205 58.615 59.018 -0.330 0.000 1.690 14 C CB 0.151 27.634 27.740 -0.428 0.000 2.049 14 C HN 0.535 nan 8.230 nan 0.000 0.636 15 A N 1.350 124.190 122.820 0.034 0.000 1.883 15 A HA -0.011 4.294 4.320 -0.024 0.000 0.217 15 A C 2.352 179.994 177.584 0.097 0.000 1.186 15 A CA 2.192 54.334 52.037 0.176 0.000 0.624 15 A CB -0.830 18.315 19.000 0.241 0.000 0.822 15 A HN 0.547 nan 8.150 nan 0.000 0.444 16 A N 0.338 123.166 122.820 0.014 0.000 1.858 16 A HA -0.039 4.267 4.320 -0.024 0.000 0.216 16 A C 2.171 179.656 177.584 -0.165 0.000 1.190 16 A CA 1.846 53.874 52.037 -0.015 0.000 0.617 16 A CB -0.896 18.104 19.000 -0.000 0.000 0.827 16 A HN 1.116 nan 8.150 nan 0.000 0.443 17 L N -1.794 119.274 121.223 -0.259 0.000 2.141 17 L HA -0.022 4.304 4.340 -0.024 0.000 0.209 17 L C 2.182 178.676 176.870 -0.627 0.000 1.094 17 L CA 2.020 56.592 54.840 -0.448 0.000 0.763 17 L CB -0.620 41.144 42.059 -0.491 0.000 0.908 17 L HN 0.195 nan 8.230 nan 0.000 0.437 18 R N -0.227 119.947 120.500 -0.542 0.000 2.075 18 R HA 0.037 4.362 4.340 -0.024 0.000 0.232 18 R C 2.315 178.062 176.300 -0.922 0.000 1.126 18 R CA 1.844 57.465 56.100 -0.799 0.000 0.963 18 R CB -0.544 29.638 30.300 -0.197 0.000 0.858 18 R HN 0.367 nan 8.270 nan 0.000 0.435 19 M N 0.678 119.954 119.600 -0.541 0.000 2.082 19 M HA -0.238 4.227 4.480 -0.024 0.000 0.258 19 M C 2.384 178.270 176.300 -0.690 0.000 1.069 19 M CA 1.700 56.730 55.300 -0.450 0.000 1.102 19 M CB -0.412 32.166 32.600 -0.036 0.000 1.336 19 M HN 0.243 nan 8.290 nan 0.000 0.404 20 L N 0.474 121.102 121.223 -0.992 0.000 1.989 20 L HA -0.264 4.061 4.340 -0.024 0.000 0.211 20 L C 2.265 178.608 176.870 -0.877 0.000 1.071 20 L CA 1.588 55.531 54.840 -1.495 0.000 0.749 20 L CB -0.261 41.132 42.059 -1.110 0.000 0.890 20 L HN 0.273 nan 8.230 nan 0.000 0.431 21 L N -0.240 120.505 121.223 -0.797 0.000 2.012 21 L HA -0.222 4.104 4.340 -0.024 0.000 0.210 21 L C 2.849 179.512 176.870 -0.344 0.000 1.073 21 L CA 1.331 55.790 54.840 -0.634 0.000 0.748 21 L CB -0.840 40.620 42.059 -0.998 0.000 0.891 21 L HN 0.397 nan 8.230 nan 0.000 0.431 22 A N -0.175 122.399 122.820 -0.410 0.000 1.877 22 A HA -0.301 4.004 4.320 -0.024 0.000 0.216 22 A C 2.004 179.535 177.584 -0.089 0.000 1.186 22 A CA 2.207 54.166 52.037 -0.129 0.000 0.620 22 A CB -0.753 18.013 19.000 -0.390 0.000 0.822 22 A HN 0.442 nan 8.150 nan 0.000 0.443 23 D N -1.161 119.143 120.400 -0.160 0.000 2.218 23 D HA -0.110 4.515 4.640 -0.024 0.000 0.204 23 D C 1.780 178.072 176.300 -0.014 0.000 0.976 23 D CA 1.000 54.986 54.000 -0.023 0.000 0.853 23 D CB 0.002 40.866 40.800 0.107 0.000 0.939 23 D HN 0.322 nan 8.370 nan 0.000 0.481 24 Q N -0.730 119.016 119.800 -0.089 0.000 2.360 24 Q HA 0.213 4.538 4.340 -0.024 0.000 0.202 24 Q C 1.238 177.235 176.000 -0.006 0.000 0.915 24 Q CA 0.677 56.450 55.803 -0.050 0.000 0.943 24 Q CB 0.747 29.419 28.738 -0.110 0.000 1.064 24 Q HN 0.384 nan 8.270 nan 0.000 0.511 25 G N 1.227 110.036 108.800 0.015 0.000 2.147 25 G HA2 -0.214 3.732 3.960 -0.024 0.000 0.244 25 G HA3 -0.214 3.732 3.960 -0.024 0.000 0.244 25 G C 0.060 175.015 174.900 0.092 0.000 1.005 25 G CA -0.016 45.116 45.100 0.054 0.000 0.713 25 G HN 0.188 nan 8.290 nan 0.000 0.515 26 Q N 0.085 119.956 119.800 0.119 0.000 2.227 26 Q HA 0.638 4.964 4.340 -0.024 0.000 0.245 26 Q C 0.122 176.326 176.000 0.340 0.000 0.926 26 Q CA -0.165 55.768 55.803 0.217 0.000 0.895 26 Q CB 1.604 30.462 28.738 0.199 0.000 1.230 26 Q HN 0.258 nan 8.270 nan 0.000 0.450 27 S N 1.500 117.407 115.700 0.345 0.000 2.489 27 S HA 0.681 5.136 4.470 -0.024 0.000 0.291 27 S C -0.810 174.095 174.600 0.508 0.000 1.151 27 S CA -0.786 57.596 58.200 0.304 0.000 1.082 27 S CB 0.530 63.803 63.200 0.123 0.000 1.019 27 S HN 0.552 nan 8.310 nan 0.000 0.492 28 W N 2.052 123.413 121.300 0.101 0.000 3.062 28 W HA 0.689 5.334 4.660 -0.024 0.000 0.336 28 W C -1.244 175.309 176.519 0.056 0.000 1.224 28 W CA -1.087 56.322 57.345 0.107 0.000 1.159 28 W CB 0.833 30.361 29.460 0.114 0.000 1.454 28 W HN 0.482 nan 8.180 nan 0.000 0.569 29 K N 1.823 122.326 120.400 0.172 0.000 2.183 29 K HA 0.218 4.524 4.320 -0.024 0.000 0.274 29 K C -0.628 176.068 176.600 0.159 0.000 1.009 29 K CA -0.311 56.004 56.287 0.046 0.000 0.888 29 K CB 1.189 33.709 32.500 0.033 0.000 1.078 29 K HN 0.540 nan 8.250 nan 0.000 0.459 30 E N 3.660 123.909 120.200 0.081 0.000 2.081 30 E HA 0.112 4.448 4.350 -0.024 0.000 0.276 30 E C -0.873 175.785 176.600 0.096 0.000 0.950 30 E CA -0.421 56.075 56.400 0.160 0.000 0.776 30 E CB 1.461 31.256 29.700 0.158 0.000 1.094 30 E HN 0.482 nan 8.360 nan 0.000 0.402 31 E N 2.466 122.724 120.200 0.095 0.000 2.081 31 E HA 0.215 4.551 4.350 -0.024 0.000 0.281 31 E C -0.209 176.427 176.600 0.060 0.000 0.986 31 E CA -0.565 55.871 56.400 0.060 0.000 0.796 31 E CB 1.677 31.402 29.700 0.042 0.000 1.085 31 E HN 0.168 nan 8.360 nan 0.000 0.398 32 V N 2.978 122.923 119.914 0.051 0.000 2.686 32 V HA 0.265 4.371 4.120 -0.024 0.000 0.295 32 V C 0.355 176.462 176.094 0.021 0.000 1.057 32 V CA -0.639 61.685 62.300 0.039 0.000 1.012 32 V CB 1.663 33.515 31.823 0.048 0.000 1.006 32 V HN 0.318 nan 8.190 nan 0.000 0.477 33 V N 3.240 123.146 119.914 -0.013 0.000 2.483 33 V HA 0.412 4.517 4.120 -0.024 0.000 0.297 33 V C 0.340 176.496 176.094 0.103 0.000 1.027 33 V CA -0.508 61.799 62.300 0.013 0.000 0.855 33 V CB 1.974 33.727 31.823 -0.117 0.000 0.995 33 V HN 1.080 nan 8.190 nan 0.000 0.424 34 T N 1.673 116.311 114.554 0.139 0.000 2.788 34 T HA 0.350 4.685 4.350 -0.024 0.000 0.287 34 T C 1.315 176.151 174.700 0.227 0.000 1.007 34 T CA -0.284 61.904 62.100 0.148 0.000 1.005 34 T CB 1.420 70.349 68.868 0.102 0.000 1.012 34 T HN 0.207 nan 8.240 nan 0.000 0.530 35 V N 1.553 121.563 119.914 0.159 0.000 2.343 35 V HA -0.128 3.977 4.120 -0.024 0.000 0.247 35 V C 2.658 178.867 176.094 0.191 0.000 1.051 35 V CA 2.120 64.515 62.300 0.158 0.000 1.036 35 V CB -1.225 30.633 31.823 0.058 0.000 0.654 35 V HN 0.884 nan 8.190 nan 0.000 0.451 36 E N 0.336 120.617 120.200 0.135 0.000 2.107 36 E HA -0.114 4.221 4.350 -0.024 0.000 0.191 36 E C 2.249 178.922 176.600 0.121 0.000 0.982 36 E CA 1.526 57.989 56.400 0.104 0.000 0.809 36 E CB -0.704 29.037 29.700 0.068 0.000 0.756 36 E HN 0.574 nan 8.360 nan 0.000 0.459 37 T N 0.456 115.103 114.554 0.155 0.000 2.746 37 T HA -0.184 4.151 4.350 -0.024 0.000 0.267 37 T C 1.283 176.121 174.700 0.230 0.000 1.039 37 T CA 1.065 63.263 62.100 0.164 0.000 1.142 37 T CB -0.372 68.598 68.868 0.171 0.000 0.866 37 T HN 0.392 nan 8.240 nan 0.000 0.444 38 W N 1.598 122.962 121.300 0.108 0.000 2.388 38 W HA -0.081 4.564 4.660 -0.025 0.000 0.294 38 W C 2.063 178.640 176.519 0.097 0.000 1.212 38 W CA 0.882 58.315 57.345 0.146 0.000 1.271 38 W CB -0.097 29.544 29.460 0.303 0.000 1.126 38 W HN 0.338 nan 8.180 nan 0.000 0.535 39 Q N 0.009 119.889 119.800 0.133 0.000 2.230 39 Q HA -0.202 4.123 4.340 -0.024 0.000 0.202 39 Q C 2.176 178.147 176.000 -0.048 0.000 0.963 39 Q CA 1.078 56.886 55.803 0.008 0.000 0.866 39 Q CB -0.314 28.459 28.738 0.058 0.000 0.931 39 Q HN 0.186 nan 8.270 nan 0.000 0.452 40 E N -0.257 119.931 120.200 -0.019 0.000 2.118 40 E HA -0.206 4.129 4.350 -0.024 0.000 0.195 40 E C 1.132 177.681 176.600 -0.085 0.000 0.992 40 E CA 1.522 57.903 56.400 -0.031 0.000 0.804 40 E CB 0.022 29.723 29.700 0.002 0.000 0.741 40 E HN 0.492 nan 8.360 nan 0.000 0.458 41 G N -0.233 108.469 108.800 -0.163 0.000 2.218 41 G HA2 -0.310 3.635 3.960 -0.024 0.000 0.216 41 G HA3 -0.310 3.635 3.960 -0.024 0.000 0.216 41 G C 1.157 175.923 174.900 -0.224 0.000 0.994 41 G CA 1.135 46.089 45.100 -0.244 0.000 0.637 41 G HN 0.490 nan 8.290 nan 0.000 0.505 42 S N -0.346 115.271 115.700 -0.140 0.000 2.456 42 S HA 0.301 4.756 4.470 -0.024 0.000 0.224 42 S C 2.215 176.772 174.600 -0.072 0.000 1.035 42 S CA 1.361 59.507 58.200 -0.090 0.000 0.940 42 S CB 0.051 63.224 63.200 -0.044 0.000 0.799 42 S HN 0.968 nan 8.310 nan 0.000 0.508 43 L N 2.176 123.368 121.223 -0.052 0.000 2.083 43 L HA 0.142 4.467 4.340 -0.024 0.000 0.209 43 L C 2.459 179.312 176.870 -0.028 0.000 1.083 43 L CA 2.054 56.919 54.840 0.042 0.000 0.752 43 L CB -0.741 41.435 42.059 0.195 0.000 0.899 43 L HN 0.407 nan 8.230 nan 0.000 0.433 44 K N -0.518 119.616 120.400 -0.443 0.000 2.057 44 K HA -0.135 4.171 4.320 -0.024 0.000 0.207 44 K C 1.979 178.445 176.600 -0.224 0.000 1.049 44 K CA 1.361 57.258 56.287 -0.648 0.000 0.931 44 K CB -0.282 31.474 32.500 -1.239 0.000 0.714 44 K HN 0.403 nan 8.250 nan 0.000 0.440 45 A N 0.707 123.413 122.820 -0.191 0.000 1.972 45 A HA -0.136 4.170 4.320 -0.024 0.000 0.219 45 A C 2.076 179.616 177.584 -0.073 0.000 1.169 45 A CA 1.939 53.909 52.037 -0.112 0.000 0.635 45 A CB -0.688 18.254 19.000 -0.097 0.000 0.810 45 A HN 0.562 nan 8.150 nan 0.000 0.446 46 S N -1.631 114.045 115.700 -0.041 0.000 2.522 46 S HA 0.009 4.464 4.470 -0.024 0.000 0.227 46 S C 0.669 175.255 174.600 -0.023 0.000 0.986 46 S CA 0.283 58.478 58.200 -0.007 0.000 0.929 46 S CB -1.077 62.148 63.200 0.042 0.000 0.769 46 S HN 0.440 nan 8.310 nan 0.000 0.529 47 C N 2.492 121.764 119.300 -0.047 0.000 2.514 47 C HA 0.401 4.847 4.460 -0.024 0.000 0.392 47 C C 1.853 176.544 174.990 -0.499 0.000 1.294 47 C CA -0.784 58.071 59.018 -0.273 0.000 1.957 47 C CB 0.085 27.840 27.740 0.024 0.000 2.541 47 C HN 0.626 nan 8.230 nan 0.000 0.569 48 L N 3.304 123.913 121.223 -1.023 0.000 2.051 48 L HA -0.176 4.149 4.340 -0.024 0.000 0.214 48 L C 1.134 177.611 176.870 -0.655 0.000 1.076 48 L CA 2.323 56.671 54.840 -0.820 0.000 0.758 48 L CB -0.425 41.045 42.059 -0.981 0.000 0.890 48 L HN 0.806 nan 8.230 nan 0.000 0.433 49 Y N -0.726 119.422 120.300 -0.254 0.000 2.696 49 Y HA 0.499 5.041 4.550 -0.013 0.000 0.260 49 Y C 1.500 177.405 175.900 0.008 0.000 1.165 49 Y CA -0.357 57.699 58.100 -0.073 0.000 1.189 49 Y CB -0.002 38.449 38.460 -0.014 0.000 1.180 49 Y HN 0.158 nan 8.280 nan 0.000 0.538 50 G N 0.790 109.651 108.800 0.102 0.000 2.198 50 G HA2 -0.275 3.670 3.960 -0.024 0.000 0.260 50 G HA3 -0.275 3.670 3.960 -0.024 0.000 0.260 50 G C -0.087 175.071 174.900 0.430 0.000 1.025 50 G CA 0.201 45.415 45.100 0.189 0.000 0.769 50 G HN 0.430 nan 8.290 nan 0.000 0.507 51 Q N -1.349 118.697 119.800 0.409 0.000 2.421 51 Q HA 0.744 5.069 4.340 -0.024 0.000 0.280 51 Q C -0.072 176.142 176.000 0.355 0.000 1.085 51 Q CA -0.939 55.121 55.803 0.428 0.000 0.807 51 Q CB 2.126 31.058 28.738 0.322 0.000 1.405 51 Q HN 0.249 nan 8.270 nan 0.000 0.419 52 L N 2.260 123.566 121.223 0.138 0.000 2.352 52 L HA 0.615 4.940 4.340 -0.024 0.000 0.269 52 L C -2.050 174.968 176.870 0.247 0.000 1.034 52 L CA -2.092 52.796 54.840 0.080 0.000 0.806 52 L CB 1.092 42.903 42.059 -0.413 0.000 1.244 52 L HN 0.421 nan 8.230 nan 0.000 0.447 53 P HA 0.110 nan 4.420 nan 0.000 0.272 53 P C -1.385 175.972 177.300 0.095 0.000 1.223 53 P CA -0.355 62.776 63.100 0.051 0.000 0.784 53 P CB 1.176 32.756 31.700 -0.199 0.000 0.923 54 K N 1.659 122.081 120.400 0.036 0.000 2.259 54 K HA 0.527 4.833 4.320 -0.024 0.000 0.252 54 K C -1.888 174.689 176.600 -0.039 0.000 0.936 54 K CA -0.720 55.480 56.287 -0.145 0.000 0.810 54 K CB 1.150 33.596 32.500 -0.092 0.000 1.143 54 K HN 0.358 nan 8.250 nan 0.000 0.427 55 F N 2.419 122.190 119.950 -0.297 0.000 2.561 55 F HA 0.333 4.843 4.527 -0.028 0.000 0.313 55 F C -1.240 174.467 175.800 -0.155 0.000 1.126 55 F CA -0.399 57.495 58.000 -0.178 0.000 0.918 55 F CB 2.166 41.061 39.000 -0.175 0.000 1.199 55 F HN 0.511 nan 8.300 nan 0.000 0.444 56 Q N 3.648 123.098 119.800 -0.584 0.000 2.312 56 Q HA 0.374 4.699 4.340 -0.024 0.000 0.263 56 Q C -1.717 173.995 176.000 -0.481 0.000 0.995 56 Q CA -0.895 54.674 55.803 -0.390 0.000 0.853 56 Q CB 2.263 30.859 28.738 -0.237 0.000 1.300 56 Q HN 0.492 nan 8.270 nan 0.000 0.448 57 D N 1.780 122.067 120.400 -0.189 0.000 2.358 57 D HA 0.367 4.992 4.640 -0.024 0.000 0.253 57 D C 0.509 176.774 176.300 -0.060 0.000 1.288 57 D CA 0.563 54.540 54.000 -0.039 0.000 0.950 57 D CB 0.562 41.547 40.800 0.309 0.000 1.197 57 D HN 0.684 nan 8.370 nan 0.000 0.550 58 G N 4.361 113.090 108.800 -0.118 0.000 2.591 58 G HA2 -0.347 3.598 3.960 -0.024 0.000 0.298 58 G HA3 -0.347 3.598 3.960 -0.024 0.000 0.298 58 G C 0.646 175.505 174.900 -0.068 0.000 1.195 58 G CA 0.463 45.511 45.100 -0.088 0.000 0.989 58 G HN 0.513 nan 8.290 nan 0.000 0.551 59 D N 0.515 120.888 120.400 -0.045 0.000 2.328 59 D HA 0.281 4.907 4.640 -0.024 0.000 0.226 59 D C 0.772 177.050 176.300 -0.036 0.000 1.066 59 D CA 0.182 54.160 54.000 -0.037 0.000 0.861 59 D CB 0.156 40.942 40.800 -0.024 0.000 0.912 59 D HN 0.305 nan 8.370 nan 0.000 0.521 60 L N 0.586 121.783 121.223 -0.043 0.000 2.289 60 L HA 0.351 4.677 4.340 -0.024 0.000 0.285 60 L C -0.361 176.463 176.870 -0.076 0.000 1.049 60 L CA 0.099 54.907 54.840 -0.053 0.000 0.804 60 L CB 1.723 43.745 42.059 -0.062 0.000 1.195 60 L HN -0.299 nan 8.230 nan 0.000 0.428 61 T N 6.398 120.907 114.554 -0.076 0.000 2.812 61 T HA 0.628 4.964 4.350 -0.024 0.000 0.282 61 T C -0.555 174.058 174.700 -0.145 0.000 0.990 61 T CA -0.321 61.706 62.100 -0.122 0.000 0.960 61 T CB 0.787 69.597 68.868 -0.096 0.000 0.948 61 T HN 0.418 nan 8.240 nan 0.000 0.438 62 L N 3.180 124.276 121.223 -0.211 0.000 2.354 62 L HA 0.675 5.001 4.340 -0.024 0.000 0.269 62 L C -1.188 175.456 176.870 -0.377 0.000 1.005 62 L CA -1.139 53.600 54.840 -0.168 0.000 0.819 62 L CB 1.730 43.746 42.059 -0.072 0.000 1.311 62 L HN 0.609 nan 8.230 nan 0.000 0.423 63 Y N 0.175 120.521 120.300 0.078 0.000 2.598 63 Y HA 0.546 5.096 4.550 -0.000 0.000 0.340 63 Y C -0.613 175.357 175.900 0.117 0.000 1.038 63 Y CA -0.804 57.365 58.100 0.115 0.000 1.100 63 Y CB 1.576 40.132 38.460 0.160 0.000 1.281 63 Y HN 0.434 nan 8.280 nan 0.000 0.488 64 Q N 0.035 119.998 119.800 0.272 0.000 2.207 64 Q HA -0.124 4.201 4.340 -0.024 0.000 0.273 64 Q C 0.779 176.788 176.000 0.014 0.000 0.995 64 Q CA 0.539 56.425 55.803 0.139 0.000 0.561 64 Q CB -1.032 27.789 28.738 0.138 0.000 0.672 64 Q HN 1.011 nan 8.270 nan 0.000 0.320 65 S N 1.043 116.727 115.700 -0.027 0.000 2.387 65 S HA -0.205 4.250 4.470 -0.024 0.000 0.230 65 S C 1.161 175.683 174.600 -0.130 0.000 1.035 65 S CA 1.581 59.710 58.200 -0.117 0.000 1.014 65 S CB 0.019 63.147 63.200 -0.120 0.000 0.836 65 S HN 0.629 nan 8.310 nan 0.000 0.466 66 N N 1.165 119.824 118.700 -0.068 0.000 2.354 66 N HA 0.010 4.735 4.740 -0.024 0.000 0.179 66 N C 1.642 177.082 175.510 -0.116 0.000 1.021 66 N CA 1.428 54.439 53.050 -0.066 0.000 0.887 66 N CB -0.780 37.707 38.487 -0.001 0.000 0.974 66 N HN 0.505 nan 8.380 nan 0.000 0.437 67 T N 1.827 116.334 114.554 -0.079 0.000 2.708 67 T HA 0.017 4.353 4.350 -0.024 0.000 0.266 67 T C 2.144 176.755 174.700 -0.149 0.000 1.037 67 T CA 0.687 62.742 62.100 -0.076 0.000 1.146 67 T CB -0.084 68.785 68.868 0.003 0.000 0.865 67 T HN 0.136 nan 8.240 nan 0.000 0.435 68 I N 0.679 121.116 120.570 -0.221 0.000 2.179 68 I HA -0.140 4.015 4.170 -0.024 0.000 0.242 68 I C 2.308 178.165 176.117 -0.433 0.000 1.088 68 I CA 1.148 62.207 61.300 -0.402 0.000 1.357 68 I CB -0.422 37.204 38.000 -0.623 0.000 1.051 68 I HN 0.175 nan 8.210 nan 0.000 0.409 69 L N 0.098 121.086 121.223 -0.392 0.000 2.012 69 L HA -0.252 4.074 4.340 -0.024 0.000 0.210 69 L C 2.811 179.275 176.870 -0.677 0.000 1.073 69 L CA 1.618 56.218 54.840 -0.399 0.000 0.748 69 L CB -0.525 41.420 42.059 -0.190 0.000 0.891 69 L HN 0.177 nan 8.230 nan 0.000 0.431 70 R N -1.446 118.589 120.500 -0.775 0.000 2.092 70 R HA -0.191 4.134 4.340 -0.024 0.000 0.231 70 R C 2.281 178.358 176.300 -0.372 0.000 1.119 70 R CA 1.333 56.871 56.100 -0.937 0.000 0.970 70 R CB -0.431 29.576 30.300 -0.488 0.000 0.864 70 R HN 0.411 nan 8.270 nan 0.000 0.440 71 H N 0.915 119.802 119.070 -0.305 0.000 2.321 71 H HA -0.056 4.487 4.556 -0.021 0.000 0.300 71 H C 1.875 177.112 175.328 -0.152 0.000 1.087 71 H CA 1.651 57.599 56.048 -0.167 0.000 1.319 71 H CB -0.148 29.539 29.762 -0.125 0.000 1.379 71 H HN 0.049 nan 8.280 nan 0.000 0.501 72 L N -0.526 120.480 121.223 -0.362 0.000 2.056 72 L HA -0.067 4.258 4.340 -0.024 0.000 0.207 72 L C 2.885 179.611 176.870 -0.239 0.000 1.078 72 L CA 1.068 55.690 54.840 -0.365 0.000 0.749 72 L CB -0.861 40.949 42.059 -0.414 0.000 0.901 72 L HN 0.520 nan 8.230 nan 0.000 0.433 73 G N -0.232 108.435 108.800 -0.223 0.000 2.446 73 G HA2 -0.318 3.628 3.960 -0.024 0.000 0.217 73 G HA3 -0.318 3.628 3.960 -0.024 0.000 0.217 73 G C 1.747 176.730 174.900 0.140 0.000 1.168 73 G CA 0.867 45.959 45.100 -0.012 0.000 0.771 73 G HN 0.247 nan 8.290 nan 0.000 0.551 74 R N 0.096 120.676 120.500 0.133 0.000 2.081 74 R HA -0.096 4.230 4.340 -0.024 0.000 0.235 74 R C 2.877 179.169 176.300 -0.014 0.000 1.131 74 R CA 2.049 58.217 56.100 0.112 0.000 0.960 74 R CB -0.375 29.947 30.300 0.036 0.000 0.856 74 R HN 0.526 nan 8.270 nan 0.000 0.436 75 T N -2.351 112.128 114.554 -0.126 0.000 3.054 75 T HA 0.090 4.425 4.350 -0.024 0.000 0.259 75 T C 1.622 176.291 174.700 -0.052 0.000 1.092 75 T CA 0.381 62.411 62.100 -0.117 0.000 1.121 75 T CB 0.165 68.898 68.868 -0.224 0.000 0.912 75 T HN 0.173 nan 8.240 nan 0.000 0.489 76 L N 0.563 121.758 121.223 -0.047 0.000 2.693 76 L HA 0.450 4.775 4.340 -0.024 0.000 0.235 76 L C 1.526 178.399 176.870 0.006 0.000 1.127 76 L CA 0.107 54.937 54.840 -0.018 0.000 0.914 76 L CB -0.030 42.004 42.059 -0.042 0.000 1.193 76 L HN 0.529 nan 8.230 nan 0.000 0.502 77 G N 1.573 110.390 108.800 0.029 0.000 2.248 77 G HA2 -0.254 3.691 3.960 -0.024 0.000 0.263 77 G HA3 -0.254 3.691 3.960 -0.024 0.000 0.263 77 G C 0.030 174.968 174.900 0.065 0.000 1.082 77 G CA -0.113 45.017 45.100 0.051 0.000 0.863 77 G HN 0.306 nan 8.290 nan 0.000 0.495 78 L N -0.802 120.486 121.223 0.109 0.000 3.030 78 L HA 0.461 4.786 4.340 -0.024 0.000 0.252 78 L C 0.242 177.225 176.870 0.188 0.000 1.316 78 L CA -0.691 54.206 54.840 0.095 0.000 0.975 78 L CB 0.334 42.450 42.059 0.096 0.000 1.357 78 L HN 0.181 nan 8.230 nan 0.000 0.534 79 Y N 0.940 121.295 120.300 0.092 0.000 2.750 79 Y HA 0.497 5.031 4.550 -0.026 0.000 0.247 79 Y C 0.885 176.818 175.900 0.055 0.000 1.098 79 Y CA -0.421 57.769 58.100 0.150 0.000 1.120 79 Y CB 0.838 39.402 38.460 0.173 0.000 1.210 79 Y HN 0.391 nan 8.280 nan 0.000 0.601 80 G N 1.537 110.436 108.800 0.165 0.000 2.814 80 G HA2 -0.307 3.638 3.960 -0.024 0.000 0.677 80 G HA3 -0.307 3.638 3.960 -0.024 0.000 0.677 80 G C 0.750 175.696 174.900 0.077 0.000 1.429 80 G CA -0.067 45.093 45.100 0.099 0.000 0.868 80 G HN 0.476 nan 8.290 nan 0.000 0.553 81 K N -0.275 120.154 120.400 0.048 0.000 2.365 81 K HA 0.226 4.531 4.320 -0.024 0.000 0.197 81 K C 0.586 177.201 176.600 0.026 0.000 1.042 81 K CA 1.647 57.954 56.287 0.032 0.000 0.987 81 K CB 0.132 32.648 32.500 0.026 0.000 0.779 81 K HN 0.916 nan 8.250 nan 0.000 0.484 82 D N -1.285 119.132 120.400 0.029 0.000 2.779 82 D HA -0.012 4.613 4.640 -0.024 0.000 0.331 82 D C 0.320 176.627 176.300 0.012 0.000 1.331 82 D CA -0.749 53.259 54.000 0.013 0.000 0.866 82 D CB 0.515 41.322 40.800 0.011 0.000 1.409 82 D HN -0.111 nan 8.370 nan 0.000 0.486 83 Q N -0.726 119.073 119.800 -0.001 0.000 2.096 83 Q HA -0.165 4.160 4.340 -0.024 0.000 0.204 83 Q C 1.813 177.823 176.000 0.017 0.000 0.982 83 Q CA 1.747 57.548 55.803 -0.004 0.000 0.850 83 Q CB -0.088 28.643 28.738 -0.011 0.000 0.901 83 Q HN 0.463 nan 8.270 nan 0.000 0.422 84 Q N 0.382 120.193 119.800 0.018 0.000 2.084 84 Q HA -0.182 4.144 4.340 -0.024 0.000 0.202 84 Q C 1.955 177.976 176.000 0.035 0.000 0.978 84 Q CA 1.160 56.976 55.803 0.023 0.000 0.844 84 Q CB 0.011 28.758 28.738 0.015 0.000 0.898 84 Q HN 0.466 nan 8.270 nan 0.000 0.426 85 E N 0.661 120.886 120.200 0.041 0.000 2.077 85 E HA -0.175 4.160 4.350 -0.024 0.000 0.193 85 E C 2.047 178.707 176.600 0.100 0.000 0.989 85 E CA 0.865 57.299 56.400 0.055 0.000 0.800 85 E CB -0.169 29.563 29.700 0.053 0.000 0.746 85 E HN 0.316 nan 8.360 nan 0.000 0.452 86 A N 1.862 124.762 122.820 0.134 0.000 1.917 86 A HA -0.226 4.080 4.320 -0.024 0.000 0.219 86 A C 2.443 180.178 177.584 0.252 0.000 1.182 86 A CA 2.076 54.267 52.037 0.257 0.000 0.633 86 A CB -0.697 18.338 19.000 0.059 0.000 0.819 86 A HN 0.309 nan 8.150 nan 0.000 0.448 87 A N -0.433 122.465 122.820 0.130 0.000 1.898 87 A HA -0.003 4.302 4.320 -0.024 0.000 0.216 87 A C 2.175 179.808 177.584 0.081 0.000 1.181 87 A CA 1.479 53.578 52.037 0.102 0.000 0.620 87 A CB -0.577 18.457 19.000 0.056 0.000 0.819 87 A HN 0.490 nan 8.150 nan 0.000 0.442 88 L N -0.588 120.668 121.223 0.056 0.000 2.056 88 L HA -0.146 4.180 4.340 -0.024 0.000 0.207 88 L C 2.507 179.378 176.870 0.001 0.000 1.078 88 L CA 0.938 55.791 54.840 0.022 0.000 0.749 88 L CB -0.765 41.299 42.059 0.009 0.000 0.901 88 L HN 0.220 nan 8.230 nan 0.000 0.433 89 V N 0.125 120.037 119.914 -0.004 0.000 2.252 89 V HA -0.358 3.747 4.120 -0.024 0.000 0.249 89 V C 2.237 178.260 176.094 -0.119 0.000 1.056 89 V CA 2.170 64.385 62.300 -0.141 0.000 1.022 89 V CB -0.554 31.161 31.823 -0.179 0.000 0.641 89 V HN 0.459 nan 8.190 nan 0.000 0.445 90 D N -0.823 119.633 120.400 0.093 0.000 2.104 90 D HA -0.229 4.396 4.640 -0.024 0.000 0.194 90 D C 2.059 178.410 176.300 0.084 0.000 0.994 90 D CA 1.780 55.877 54.000 0.161 0.000 0.830 90 D CB -0.280 40.654 40.800 0.223 0.000 0.959 90 D HN 0.419 nan 8.370 nan 0.000 0.452 91 M N 0.298 119.929 119.600 0.053 0.000 2.117 91 M HA -0.168 4.297 4.480 -0.024 0.000 0.262 91 M C 2.029 178.347 176.300 0.030 0.000 1.065 91 M CA 1.129 56.447 55.300 0.030 0.000 1.114 91 M CB 0.081 32.685 32.600 0.006 0.000 1.361 91 M HN -0.145 nan 8.290 nan 0.000 0.408 92 V N 1.013 120.938 119.914 0.019 0.000 2.255 92 V HA -0.332 3.773 4.120 -0.024 0.000 0.247 92 V C 2.268 178.418 176.094 0.094 0.000 1.051 92 V CA 2.320 64.668 62.300 0.080 0.000 1.018 92 V CB -1.212 30.619 31.823 0.014 0.000 0.641 92 V HN 0.632 nan 8.190 nan 0.000 0.445 93 N N -0.052 118.647 118.700 -0.002 0.000 2.120 93 N HA -0.202 4.523 4.740 -0.024 0.000 0.188 93 N C 1.534 177.097 175.510 0.089 0.000 1.024 93 N CA 1.746 54.813 53.050 0.028 0.000 0.852 93 N CB -0.105 38.430 38.487 0.080 0.000 1.003 93 N HN 0.472 nan 8.380 nan 0.000 0.424 94 D N 0.054 120.510 120.400 0.094 0.000 2.123 94 D HA -0.109 4.517 4.640 -0.024 0.000 0.196 94 D C 1.824 178.183 176.300 0.098 0.000 0.992 94 D CA 1.218 55.270 54.000 0.087 0.000 0.833 94 D CB -0.856 39.986 40.800 0.070 0.000 0.954 94 D HN 0.417 nan 8.370 nan 0.000 0.455 95 G N 0.658 109.533 108.800 0.125 0.000 2.440 95 G HA2 -0.226 3.720 3.960 -0.024 0.000 0.218 95 G HA3 -0.226 3.720 3.960 -0.024 0.000 0.218 95 G C 1.873 176.977 174.900 0.341 0.000 1.154 95 G CA 0.901 46.120 45.100 0.198 0.000 0.767 95 G HN 0.253 nan 8.290 nan 0.000 0.552 96 V N 0.877 120.949 119.914 0.263 0.000 2.287 96 V HA -0.178 3.928 4.120 -0.024 0.000 0.248 96 V C 2.691 178.823 176.094 0.063 0.000 1.053 96 V CA 2.349 64.671 62.300 0.037 0.000 1.027 96 V CB -0.358 31.400 31.823 -0.109 0.000 0.646 96 V HN 0.472 nan 8.190 nan 0.000 0.447 97 E N 0.725 120.973 120.200 0.080 0.000 2.051 97 E HA -0.233 4.103 4.350 -0.024 0.000 0.192 97 E C 1.797 178.456 176.600 0.097 0.000 0.991 97 E CA 1.764 58.212 56.400 0.079 0.000 0.799 97 E CB -0.443 29.299 29.700 0.071 0.000 0.748 97 E HN 0.605 nan 8.360 nan 0.000 0.449 98 D N -0.177 120.285 120.400 0.103 0.000 2.123 98 D HA -0.174 4.452 4.640 -0.024 0.000 0.196 98 D C 1.897 178.275 176.300 0.130 0.000 0.992 98 D CA 1.108 55.169 54.000 0.102 0.000 0.833 98 D CB -0.353 40.495 40.800 0.080 0.000 0.954 98 D HN 0.233 nan 8.370 nan 0.000 0.455 99 L N 0.730 122.042 121.223 0.148 0.000 2.109 99 L HA 0.007 4.332 4.340 -0.024 0.000 0.207 99 L C 2.216 179.244 176.870 0.263 0.000 1.086 99 L CA 1.349 56.297 54.840 0.179 0.000 0.760 99 L CB -0.391 41.745 42.059 0.129 0.000 0.910 99 L HN -0.154 nan 8.230 nan 0.000 0.437 100 R N -1.299 119.319 120.500 0.198 0.000 2.105 100 R HA -0.193 4.132 4.340 -0.024 0.000 0.239 100 R C 2.294 178.752 176.300 0.263 0.000 1.135 100 R CA 1.949 58.181 56.100 0.220 0.000 0.967 100 R CB -0.596 29.776 30.300 0.119 0.000 0.861 100 R HN 0.510 nan 8.270 nan 0.000 0.442 101 C N 0.666 120.085 119.300 0.198 0.000 2.446 101 C HA -0.023 4.423 4.460 -0.024 0.000 0.277 101 C C 2.357 177.466 174.990 0.198 0.000 1.275 101 C CA 0.772 59.892 59.018 0.170 0.000 1.727 101 C CB -0.579 27.234 27.740 0.122 0.000 2.010 101 C HN 0.516 nan 8.230 nan 0.000 0.486 102 K N -0.273 120.277 120.400 0.251 0.000 2.063 102 K HA -0.208 4.098 4.320 -0.024 0.000 0.208 102 K C 1.921 178.747 176.600 0.376 0.000 1.048 102 K CA 1.802 58.284 56.287 0.324 0.000 0.928 102 K CB -0.427 32.298 32.500 0.374 0.000 0.713 102 K HN 0.683 nan 8.250 nan 0.000 0.442 103 Y N 1.770 122.234 120.300 0.273 0.000 2.114 103 Y HA -0.208 4.327 4.550 -0.025 0.000 0.284 103 Y C 1.963 177.844 175.900 -0.031 0.000 1.143 103 Y CA 1.415 59.551 58.100 0.061 0.000 1.135 103 Y CB -0.232 38.319 38.460 0.152 0.000 0.980 103 Y HN -0.099 nan 8.280 nan 0.000 0.499 104 I N -0.459 120.195 120.570 0.140 0.000 2.163 104 I HA -0.370 3.785 4.170 -0.024 0.000 0.243 104 I C 2.834 178.923 176.117 -0.047 0.000 1.085 104 I CA 1.798 63.116 61.300 0.030 0.000 1.347 104 I CB -0.696 37.389 38.000 0.142 0.000 1.044 104 I HN 0.307 nan 8.210 nan 0.000 0.408 105 S N 0.851 116.558 115.700 0.011 0.000 2.370 105 S HA -0.213 4.243 4.470 -0.024 0.000 0.226 105 S C 2.026 176.598 174.600 -0.045 0.000 1.033 105 S CA 1.539 59.742 58.200 0.006 0.000 1.011 105 S CB -0.364 62.870 63.200 0.058 0.000 0.852 105 S HN 0.344 nan 8.310 nan 0.000 0.457 106 L N 1.663 122.817 121.223 -0.115 0.000 1.994 106 L HA -0.027 4.298 4.340 -0.024 0.000 0.208 106 L C 2.147 178.931 176.870 -0.143 0.000 1.071 106 L CA 1.773 56.500 54.840 -0.188 0.000 0.745 106 L CB -0.603 41.177 42.059 -0.465 0.000 0.892 106 L HN 0.311 nan 8.230 nan 0.000 0.431 107 I N -0.826 119.584 120.570 -0.267 0.000 2.163 107 I HA -0.246 3.910 4.170 -0.024 0.000 0.243 107 I C 2.438 178.471 176.117 -0.139 0.000 1.085 107 I CA 1.439 62.600 61.300 -0.231 0.000 1.347 107 I CB -1.102 36.628 38.000 -0.449 0.000 1.044 107 I HN 0.170 nan 8.210 nan 0.000 0.408 108 V N 0.264 120.111 119.914 -0.111 0.000 2.725 108 V HA -0.101 4.005 4.120 -0.024 0.000 0.247 108 V C 2.262 178.331 176.094 -0.042 0.000 1.058 108 V CA 1.870 64.126 62.300 -0.074 0.000 1.080 108 V CB -0.564 31.226 31.823 -0.055 0.000 0.713 108 V HN 0.590 nan 8.190 nan 0.000 0.465 109 T N -4.025 110.512 114.554 -0.027 0.000 2.955 109 T HA 0.157 4.493 4.350 -0.024 0.000 0.251 109 T C 0.945 175.647 174.700 0.002 0.000 1.002 109 T CA 0.660 62.755 62.100 -0.009 0.000 0.970 109 T CB 0.061 68.929 68.868 0.000 0.000 1.091 109 T HN 0.321 nan 8.240 nan 0.000 0.495 110 N N -0.257 118.447 118.700 0.006 0.000 2.453 110 N HA 0.218 4.943 4.740 -0.024 0.000 0.267 110 N C -0.012 175.501 175.510 0.005 0.000 1.482 110 N CA -0.465 52.590 53.050 0.007 0.000 0.841 110 N CB -0.156 38.331 38.487 -0.001 0.000 1.408 110 N HN 0.255 nan 8.380 nan 0.000 0.490 111 Y N 1.181 121.423 120.300 -0.097 0.000 2.081 111 Y HA -0.209 4.327 4.550 -0.025 0.000 0.280 111 Y C 1.702 177.556 175.900 -0.076 0.000 1.163 111 Y CA 2.282 60.310 58.100 -0.120 0.000 1.135 111 Y CB 0.250 38.630 38.460 -0.133 0.000 0.970 111 Y HN 0.166 nan 8.280 nan 0.000 0.498 112 E N -0.087 120.142 120.200 0.048 0.000 2.028 112 E HA -0.113 4.222 4.350 -0.024 0.000 0.191 112 E C 2.314 178.870 176.600 -0.073 0.000 0.988 112 E CA 1.473 57.871 56.400 -0.004 0.000 0.799 112 E CB -0.579 29.163 29.700 0.070 0.000 0.755 112 E HN 0.522 nan 8.360 nan 0.000 0.447 113 A N 0.148 122.943 122.820 -0.042 0.000 1.970 113 A HA 0.081 4.387 4.320 -0.024 0.000 0.216 113 A C 2.296 179.851 177.584 -0.049 0.000 1.170 113 A CA 1.399 53.415 52.037 -0.035 0.000 0.645 113 A CB -0.685 18.308 19.000 -0.012 0.000 0.816 113 A HN 0.324 nan 8.150 nan 0.000 0.447 114 G N -0.643 108.115 108.800 -0.070 0.000 2.603 114 G HA2 -0.084 3.861 3.960 -0.024 0.000 0.214 114 G HA3 -0.084 3.861 3.960 -0.024 0.000 0.214 114 G C 1.507 176.367 174.900 -0.067 0.000 1.140 114 G CA 0.802 45.873 45.100 -0.049 0.000 0.800 114 G HN 0.513 nan 8.290 nan 0.000 0.533 115 K N 0.552 120.828 120.400 -0.207 0.000 2.074 115 K HA -0.183 4.122 4.320 -0.024 0.000 0.209 115 K C 2.030 178.600 176.600 -0.050 0.000 1.048 115 K CA 1.858 57.998 56.287 -0.245 0.000 0.926 115 K CB -0.198 31.981 32.500 -0.535 0.000 0.713 115 K HN 0.285 nan 8.250 nan 0.000 0.444 116 D N 0.539 120.912 120.400 -0.046 0.000 2.087 116 D HA -0.187 4.438 4.640 -0.024 0.000 0.192 116 D C 1.442 177.766 176.300 0.040 0.000 0.993 116 D CA 1.926 55.926 54.000 -0.000 0.000 0.828 116 D CB -0.125 40.670 40.800 -0.009 0.000 0.968 116 D HN 0.181 nan 8.370 nan 0.000 0.448 117 D N -1.108 119.317 120.400 0.041 0.000 2.123 117 D HA -0.200 4.426 4.640 -0.024 0.000 0.196 117 D C 1.745 178.093 176.300 0.081 0.000 0.992 117 D CA 0.824 54.854 54.000 0.050 0.000 0.833 117 D CB -0.605 40.221 40.800 0.043 0.000 0.954 117 D HN 0.390 nan 8.370 nan 0.000 0.455 118 Y N 1.007 121.306 120.300 -0.003 0.000 2.128 118 Y HA -0.248 4.287 4.550 -0.025 0.000 0.284 118 Y C 2.221 178.155 175.900 0.056 0.000 1.154 118 Y CA 1.290 59.406 58.100 0.028 0.000 1.149 118 Y CB -0.140 38.329 38.460 0.015 0.000 0.976 118 Y HN -0.172 nan 8.280 nan 0.000 0.505 119 V N 0.448 120.503 119.914 0.235 0.000 2.548 119 V HA -0.257 3.848 4.120 -0.024 0.000 0.249 119 V C 2.052 178.192 176.094 0.076 0.000 1.055 119 V CA 2.033 64.441 62.300 0.180 0.000 1.065 119 V CB -0.456 31.462 31.823 0.159 0.000 0.681 119 V HN 0.353 nan 8.190 nan 0.000 0.462 120 K N 0.514 120.941 120.400 0.046 0.000 2.103 120 K HA -0.020 4.285 4.320 -0.024 0.000 0.204 120 K C 2.181 178.779 176.600 -0.004 0.000 1.052 120 K CA 1.341 57.642 56.287 0.022 0.000 0.945 120 K CB -0.292 32.219 32.500 0.018 0.000 0.722 120 K HN 0.458 nan 8.250 nan 0.000 0.443 121 A N 1.133 123.926 122.820 -0.045 0.000 2.119 121 A HA -0.063 4.242 4.320 -0.024 0.000 0.216 121 A C 1.968 179.483 177.584 -0.116 0.000 1.152 121 A CA 0.576 52.561 52.037 -0.087 0.000 0.708 121 A CB -0.271 18.652 19.000 -0.128 0.000 0.805 121 A HN 0.171 nan 8.150 nan 0.000 0.460 122 L N 0.622 121.773 121.223 -0.119 0.000 2.017 122 L HA -0.042 4.283 4.340 -0.024 0.000 0.208 122 L C -0.765 176.102 176.870 -0.005 0.000 1.073 122 L CA 2.309 57.087 54.840 -0.103 0.000 0.745 122 L CB -1.218 40.848 42.059 0.011 0.000 0.894 122 L HN 0.144 nan 8.230 nan 0.000 0.432 123 P HA -0.144 nan 4.420 nan 0.000 0.216 123 P C 1.636 179.025 177.300 0.148 0.000 1.153 123 P CA 1.923 65.171 63.100 0.246 0.000 0.858 123 P CB -0.453 31.378 31.700 0.219 0.000 0.789 124 G N -0.369 108.461 108.800 0.050 0.000 2.450 124 G HA2 -0.257 3.688 3.960 -0.024 0.000 0.220 124 G HA3 -0.257 3.688 3.960 -0.024 0.000 0.220 124 G C 1.539 176.400 174.900 -0.065 0.000 1.130 124 G CA 0.626 45.723 45.100 -0.004 0.000 0.760 124 G HN 0.257 nan 8.290 nan 0.000 0.557 125 Q N -0.273 119.476 119.800 -0.085 0.000 2.245 125 Q HA 0.189 4.515 4.340 -0.024 0.000 0.201 125 Q C 2.660 178.604 176.000 -0.093 0.000 0.955 125 Q CA 0.409 56.152 55.803 -0.100 0.000 0.870 125 Q CB -0.036 28.629 28.738 -0.121 0.000 0.945 125 Q HN 0.496 nan 8.270 nan 0.000 0.461 126 L N 0.271 121.399 121.223 -0.159 0.000 2.209 126 L HA -0.014 4.311 4.340 -0.024 0.000 0.207 126 L C 2.483 179.079 176.870 -0.457 0.000 1.094 126 L CA 0.488 55.161 54.840 -0.278 0.000 0.790 126 L CB -0.290 41.457 42.059 -0.521 0.000 0.932 126 L HN 0.128 nan 8.230 nan 0.000 0.447 127 K N 0.776 120.941 120.400 -0.391 0.000 2.113 127 K HA -0.196 4.110 4.320 -0.024 0.000 0.208 127 K C -0.520 175.932 176.600 -0.247 0.000 1.047 127 K CA 1.594 57.725 56.287 -0.259 0.000 0.928 127 K CB -0.730 31.775 32.500 0.008 0.000 0.716 127 K HN 0.195 nan 8.250 nan 0.000 0.446 128 P HA -0.138 nan 4.420 nan 0.000 0.216 128 P C 0.805 177.810 177.300 -0.491 0.000 1.150 128 P CA 1.301 64.137 63.100 -0.440 0.000 0.837 128 P CB -0.053 31.266 31.700 -0.635 0.000 0.786 129 F N -0.300 119.506 119.950 -0.240 0.000 2.259 129 F HA -0.063 4.449 4.527 -0.025 0.000 0.298 129 F C 2.449 178.087 175.800 -0.271 0.000 1.088 129 F CA 0.986 58.829 58.000 -0.261 0.000 1.358 129 F CB -1.126 37.700 39.000 -0.291 0.000 1.040 129 F HN -0.058 nan 8.300 nan 0.000 0.505 130 E N 0.476 120.593 120.200 -0.138 0.000 2.051 130 E HA -0.156 4.179 4.350 -0.024 0.000 0.192 130 E C 2.047 178.610 176.600 -0.062 0.000 0.991 130 E CA 2.135 58.478 56.400 -0.096 0.000 0.799 130 E CB -0.560 29.111 29.700 -0.049 0.000 0.748 130 E HN 0.225 nan 8.360 nan 0.000 0.449 131 T N 0.877 115.381 114.554 -0.084 0.000 2.720 131 T HA -0.128 4.208 4.350 -0.024 0.000 0.268 131 T C 1.847 176.498 174.700 -0.082 0.000 1.037 131 T CA 1.399 63.456 62.100 -0.073 0.000 1.144 131 T CB -0.309 68.504 68.868 -0.091 0.000 0.864 131 T HN 0.114 nan 8.240 nan 0.000 0.444 132 L N 0.285 121.442 121.223 -0.110 0.000 2.046 132 L HA -0.057 4.268 4.340 -0.024 0.000 0.208 132 L C 2.489 179.311 176.870 -0.080 0.000 1.077 132 L CA 1.094 55.878 54.840 -0.093 0.000 0.747 132 L CB -0.557 41.445 42.059 -0.095 0.000 0.896 132 L HN 0.249 nan 8.230 nan 0.000 0.432 133 L N -0.548 120.614 121.223 -0.102 0.000 2.042 133 L HA -0.243 4.082 4.340 -0.024 0.000 0.210 133 L C 2.866 179.702 176.870 -0.058 0.000 1.076 133 L CA 1.713 56.492 54.840 -0.103 0.000 0.749 133 L CB -0.637 41.335 42.059 -0.144 0.000 0.893 133 L HN 0.435 nan 8.230 nan 0.000 0.432 134 S N -0.956 114.717 115.700 -0.044 0.000 2.419 134 S HA -0.240 4.216 4.470 -0.024 0.000 0.233 134 S C 1.760 176.345 174.600 -0.025 0.000 1.016 134 S CA 0.997 59.182 58.200 -0.026 0.000 0.974 134 S CB -0.283 62.908 63.200 -0.015 0.000 0.786 134 S HN 0.511 nan 8.310 nan 0.000 0.492 135 Q N 0.768 120.550 119.800 -0.031 0.000 2.360 135 Q HA 0.271 4.597 4.340 -0.024 0.000 0.202 135 Q C -0.102 175.886 176.000 -0.020 0.000 0.915 135 Q CA 0.030 55.818 55.803 -0.026 0.000 0.943 135 Q CB 0.075 28.794 28.738 -0.031 0.000 1.064 135 Q HN 0.546 nan 8.270 nan 0.000 0.511 136 N N 0.743 119.430 118.700 -0.022 0.000 2.626 136 N HA 0.076 4.802 4.740 -0.024 0.000 0.242 136 N C -1.241 174.263 175.510 -0.011 0.000 1.005 136 N CA -0.176 52.868 53.050 -0.011 0.000 0.905 136 N CB 0.427 38.911 38.487 -0.005 0.000 1.128 136 N HN -0.056 nan 8.380 nan 0.000 0.512 137 Q N 2.314 122.110 119.800 -0.007 0.000 2.439 137 Q HA -0.193 4.132 4.340 -0.024 0.000 0.325 137 Q C 0.774 176.763 176.000 -0.018 0.000 1.372 137 Q CA 0.994 56.791 55.803 -0.010 0.000 0.909 137 Q CB -1.604 27.129 28.738 -0.008 0.000 1.167 137 Q HN 0.984 nan 8.270 nan 0.000 0.418 138 G N -1.352 107.437 108.800 -0.017 0.000 2.296 138 G HA2 -0.167 3.778 3.960 -0.024 0.000 0.282 138 G HA3 -0.167 3.778 3.960 -0.024 0.000 0.282 138 G C 0.789 175.677 174.900 -0.021 0.000 1.014 138 G CA 0.820 45.910 45.100 -0.017 0.000 0.812 138 G HN 1.699 nan 8.290 nan 0.000 0.508 139 G N -1.264 107.519 108.800 -0.029 0.000 2.160 139 G HA2 -0.317 3.628 3.960 -0.024 0.000 0.251 139 G HA3 -0.317 3.628 3.960 -0.024 0.000 0.251 139 G C 0.928 175.807 174.900 -0.035 0.000 1.008 139 G CA 1.385 46.464 45.100 -0.035 0.000 0.724 139 G HN 0.877 nan 8.290 nan 0.000 0.514 140 K N -0.531 119.836 120.400 -0.054 0.000 2.356 140 K HA 0.119 4.424 4.320 -0.024 0.000 0.195 140 K C 2.346 178.838 176.600 -0.180 0.000 1.037 140 K CA 1.371 57.608 56.287 -0.085 0.000 1.014 140 K CB 0.180 32.642 32.500 -0.063 0.000 0.815 140 K HN 0.623 nan 8.250 nan 0.000 0.507 141 T N -1.720 112.702 114.554 -0.221 0.000 2.818 141 T HA 0.275 4.611 4.350 -0.024 0.000 0.177 141 T C 0.365 174.601 174.700 -0.772 0.000 0.760 141 T CA -0.350 61.445 62.100 -0.509 0.000 1.490 141 T CB -0.133 68.624 68.868 -0.184 0.000 2.555 141 T HN -0.138 nan 8.240 nan 0.000 0.410 142 F N -0.806 119.182 119.950 0.063 0.000 2.661 142 F HA 0.650 5.163 4.527 -0.024 0.000 0.347 142 F C 1.242 177.078 175.800 0.061 0.000 1.086 142 F CA -1.395 56.674 58.000 0.116 0.000 1.016 142 F CB 0.614 39.625 39.000 0.018 0.000 1.368 142 F HN 0.141 nan 8.300 nan 0.000 0.505 143 I N 0.511 121.226 120.570 0.242 0.000 2.361 143 I HA -0.032 4.123 4.170 -0.024 0.000 0.251 143 I C 0.079 176.205 176.117 0.015 0.000 1.133 143 I CA 1.395 62.693 61.300 -0.003 0.000 1.413 143 I CB -0.026 37.924 38.000 -0.083 0.000 1.073 143 I HN 0.105 nan 8.210 nan 0.000 0.424 144 V N 0.635 120.580 119.914 0.052 0.000 2.577 144 V HA 0.711 4.817 4.120 -0.024 0.000 0.303 144 V C 0.387 176.525 176.094 0.074 0.000 1.042 144 V CA -0.338 61.980 62.300 0.031 0.000 0.872 144 V CB 0.623 32.437 31.823 -0.014 0.000 0.998 144 V HN 0.597 nan 8.190 nan 0.000 0.423 145 G N 4.639 113.482 108.800 0.073 0.000 2.569 145 G HA2 -0.199 3.746 3.960 -0.024 0.000 0.259 145 G HA3 -0.199 3.746 3.960 -0.024 0.000 0.259 145 G C -0.003 174.996 174.900 0.165 0.000 1.263 145 G CA 0.506 45.658 45.100 0.086 0.000 0.928 145 G HN 0.677 nan 8.290 nan 0.000 0.572 146 D N 1.071 121.569 120.400 0.162 0.000 2.433 146 D HA 0.245 4.870 4.640 -0.024 0.000 0.211 146 D C 1.053 177.537 176.300 0.306 0.000 1.114 146 D CA 0.629 54.776 54.000 0.245 0.000 0.837 146 D CB 0.634 41.514 40.800 0.134 0.000 0.984 146 D HN 0.502 nan 8.370 nan 0.000 0.505 147 Q N 0.131 119.960 119.800 0.048 0.000 2.423 147 Q HA 0.429 4.755 4.340 -0.024 0.000 0.278 147 Q C -0.513 174.938 176.000 -0.916 0.000 1.097 147 Q CA -0.878 54.703 55.803 -0.369 0.000 0.809 147 Q CB 3.040 31.672 28.738 -0.176 0.000 1.391 147 Q HN 0.066 nan 8.270 nan 0.000 0.428 148 I N 1.777 121.526 120.570 -1.369 0.000 2.752 148 I HA 0.008 4.163 4.170 -0.024 0.000 0.287 148 I C -0.100 175.738 176.117 -0.466 0.000 1.188 148 I CA 0.687 61.306 61.300 -1.135 0.000 1.427 148 I CB 0.520 37.972 38.000 -0.913 0.000 1.365 148 I HN 0.725 nan 8.210 nan 0.000 0.585 149 S N 5.344 120.826 115.700 -0.364 0.000 2.671 149 S HA 0.345 4.801 4.470 -0.024 0.000 0.299 149 S C 0.632 175.131 174.600 -0.169 0.000 1.116 149 S CA -0.753 57.306 58.200 -0.235 0.000 0.912 149 S CB 1.239 64.236 63.200 -0.337 0.000 1.130 149 S HN 0.636 nan 8.310 nan 0.000 0.501 150 F N 0.153 120.047 119.950 -0.094 0.000 2.250 150 F HA 0.117 4.630 4.527 -0.022 0.000 0.301 150 F C 2.154 177.928 175.800 -0.044 0.000 1.077 150 F CA 0.848 58.832 58.000 -0.026 0.000 1.348 150 F CB -1.034 37.849 39.000 -0.194 0.000 1.040 150 F HN 0.634 nan 8.300 nan 0.000 0.509 151 A N 0.702 122.971 122.820 -0.919 0.000 1.969 151 A HA -0.151 4.155 4.320 -0.024 0.000 0.218 151 A C 2.022 179.454 177.584 -0.254 0.000 1.169 151 A CA 1.674 53.369 52.037 -0.570 0.000 0.635 151 A CB -0.921 17.701 19.000 -0.630 0.000 0.810 151 A HN 0.485 nan 8.150 nan 0.000 0.445 152 D N -0.971 119.283 120.400 -0.242 0.000 2.097 152 D HA -0.174 4.451 4.640 -0.024 0.000 0.195 152 D C 1.664 177.847 176.300 -0.194 0.000 0.989 152 D CA 1.556 55.464 54.000 -0.154 0.000 0.827 152 D CB -0.317 40.329 40.800 -0.256 0.000 0.966 152 D HN 0.601 nan 8.370 nan 0.000 0.456 153 Y N 1.116 121.372 120.300 -0.074 0.000 2.181 153 Y HA -0.164 4.372 4.550 -0.024 0.000 0.288 153 Y C 2.308 178.170 175.900 -0.063 0.000 1.146 153 Y CA 0.961 59.016 58.100 -0.075 0.000 1.164 153 Y CB -0.639 37.761 38.460 -0.101 0.000 0.982 153 Y HN -0.042 nan 8.280 nan 0.000 0.515 154 N N 0.335 119.078 118.700 0.072 0.000 2.142 154 N HA -0.143 4.583 4.740 -0.024 0.000 0.186 154 N C 1.781 177.256 175.510 -0.060 0.000 1.023 154 N CA 0.889 53.944 53.050 0.008 0.000 0.852 154 N CB -0.448 38.044 38.487 0.008 0.000 0.998 154 N HN 0.287 nan 8.380 nan 0.000 0.424 155 L N 0.329 121.488 121.223 -0.107 0.000 2.017 155 L HA -0.013 4.313 4.340 -0.024 0.000 0.208 155 L C 2.106 178.925 176.870 -0.085 0.000 1.073 155 L CA 1.327 56.048 54.840 -0.199 0.000 0.745 155 L CB -1.211 40.706 42.059 -0.237 0.000 0.894 155 L HN 0.236 nan 8.230 nan 0.000 0.432 156 L N 0.119 121.355 121.223 0.021 0.000 1.990 156 L HA -0.291 4.035 4.340 -0.024 0.000 0.213 156 L C 2.250 179.133 176.870 0.021 0.000 1.072 156 L CA 2.462 57.319 54.840 0.027 0.000 0.755 156 L CB -1.176 40.861 42.059 -0.037 0.000 0.889 156 L HN 0.565 nan 8.230 nan 0.000 0.432 157 D N -1.115 119.304 120.400 0.032 0.000 2.106 157 D HA -0.279 4.346 4.640 -0.024 0.000 0.191 157 D C 2.186 178.490 176.300 0.006 0.000 0.997 157 D CA 1.842 55.872 54.000 0.050 0.000 0.834 157 D CB -0.278 40.557 40.800 0.059 0.000 0.956 157 D HN 0.303 nan 8.370 nan 0.000 0.448 158 L N 0.010 121.209 121.223 -0.040 0.000 2.079 158 L HA -0.106 4.219 4.340 -0.024 0.000 0.210 158 L C 2.131 179.019 176.870 0.029 0.000 1.081 158 L CA 1.480 56.291 54.840 -0.048 0.000 0.752 158 L CB -0.361 41.615 42.059 -0.137 0.000 0.896 158 L HN 0.238 nan 8.230 nan 0.000 0.433 159 L N -1.733 119.480 121.223 -0.018 0.000 2.072 159 L HA -0.188 4.137 4.340 -0.024 0.000 0.205 159 L C 2.448 179.370 176.870 0.087 0.000 1.079 159 L CA 0.967 55.821 54.840 0.023 0.000 0.752 159 L CB -0.519 41.546 42.059 0.009 0.000 0.906 159 L HN 0.269 nan 8.230 nan 0.000 0.436 160 L N 0.321 121.586 121.223 0.070 0.000 2.012 160 L HA -0.237 4.089 4.340 -0.024 0.000 0.210 160 L C 2.579 179.495 176.870 0.075 0.000 1.073 160 L CA 1.591 56.481 54.840 0.084 0.000 0.748 160 L CB -0.576 41.545 42.059 0.103 0.000 0.891 160 L HN 0.349 nan 8.230 nan 0.000 0.431 161 I N -3.296 117.288 120.570 0.022 0.000 2.493 161 I HA -0.230 3.925 4.170 -0.024 0.000 0.254 161 I C 2.154 178.224 176.117 -0.077 0.000 1.160 161 I CA 1.458 62.715 61.300 -0.073 0.000 1.445 161 I CB -0.609 37.209 38.000 -0.304 0.000 1.086 161 I HN 0.206 nan 8.210 nan 0.000 0.433 162 H N 1.194 120.263 119.070 -0.001 0.000 2.470 162 H HA 0.033 4.574 4.556 -0.025 0.000 0.289 162 H C 2.035 177.438 175.328 0.125 0.000 1.033 162 H CA 1.371 57.482 56.048 0.106 0.000 1.331 162 H CB 0.070 29.894 29.762 0.103 0.000 1.414 162 H HN 0.454 nan 8.280 nan 0.000 0.545 163 E N -0.155 120.155 120.200 0.183 0.000 2.204 163 E HA -0.107 4.229 4.350 -0.024 0.000 0.194 163 E C 1.934 178.603 176.600 0.116 0.000 0.989 163 E CA 0.805 57.290 56.400 0.142 0.000 0.824 163 E CB 0.230 29.999 29.700 0.116 0.000 0.756 163 E HN 0.229 nan 8.360 nan 0.000 0.477 164 V N 1.061 121.036 119.914 0.102 0.000 2.323 164 V HA -0.228 3.877 4.120 -0.024 0.000 0.244 164 V C 2.250 178.409 176.094 0.108 0.000 1.041 164 V CA 1.241 63.595 62.300 0.090 0.000 1.025 164 V CB -0.327 31.541 31.823 0.074 0.000 0.656 164 V HN 0.242 nan 8.190 nan 0.000 0.451 165 L N 0.528 121.828 121.223 0.128 0.000 2.017 165 L HA 0.047 4.372 4.340 -0.024 0.000 0.208 165 L C 1.329 178.286 176.870 0.144 0.000 1.073 165 L CA 2.269 57.198 54.840 0.149 0.000 0.745 165 L CB -0.313 41.836 42.059 0.150 0.000 0.894 165 L HN 0.265 nan 8.230 nan 0.000 0.432 166 A N -0.645 122.274 122.820 0.164 0.000 3.030 166 A HA 0.571 4.876 4.320 -0.024 0.000 0.335 166 A C -2.541 175.126 177.584 0.138 0.000 1.089 166 A CA -1.224 50.906 52.037 0.156 0.000 0.807 166 A CB -0.299 18.823 19.000 0.203 0.000 1.099 166 A HN 0.089 nan 8.150 nan 0.000 0.474 167 P HA 0.247 nan 4.420 nan 0.000 0.264 167 P C 1.218 178.571 177.300 0.088 0.000 1.183 167 P CA 2.158 65.314 63.100 0.093 0.000 0.763 167 P CB 0.724 32.468 31.700 0.073 0.000 0.807 168 G N 2.117 110.969 108.800 0.088 0.000 2.179 168 G HA2 -0.372 3.573 3.960 -0.024 0.000 0.260 168 G HA3 -0.372 3.573 3.960 -0.024 0.000 0.260 168 G C 1.112 176.073 174.900 0.102 0.000 0.977 168 G CA 0.247 45.395 45.100 0.080 0.000 0.641 168 G HN 0.710 nan 8.290 nan 0.000 0.533 169 C N -0.506 118.878 119.300 0.140 0.000 2.432 169 C HA 0.379 4.825 4.460 -0.024 0.000 0.282 169 C C 2.449 177.596 174.990 0.262 0.000 1.388 169 C CA 1.111 60.242 59.018 0.187 0.000 1.777 169 C CB -1.155 26.714 27.740 0.214 0.000 1.882 169 C HN 0.459 nan 8.230 nan 0.000 0.520 170 L N 0.905 122.266 121.223 0.229 0.000 2.558 170 L HA 0.080 4.406 4.340 -0.024 0.000 0.225 170 L C 1.909 178.897 176.870 0.197 0.000 1.128 170 L CA 0.524 55.541 54.840 0.296 0.000 0.868 170 L CB -0.668 41.511 42.059 0.201 0.000 1.006 170 L HN 0.229 nan 8.230 nan 0.000 0.454 171 D N 1.661 122.115 120.400 0.090 0.000 2.123 171 D HA -0.182 4.443 4.640 -0.024 0.000 0.196 171 D C 2.184 178.442 176.300 -0.070 0.000 0.992 171 D CA 1.621 55.631 54.000 0.016 0.000 0.833 171 D CB 0.129 40.931 40.800 0.002 0.000 0.954 171 D HN 0.295 nan 8.370 nan 0.000 0.455 172 A N -0.340 122.349 122.820 -0.217 0.000 2.209 172 A HA -0.027 4.278 4.320 -0.024 0.000 0.212 172 A C 0.248 177.462 177.584 -0.616 0.000 1.158 172 A CA 0.277 52.038 52.037 -0.460 0.000 0.742 172 A CB -0.409 18.189 19.000 -0.669 0.000 0.790 172 A HN 0.072 nan 8.150 nan 0.000 0.472 173 F N 0.083 120.038 119.950 0.009 0.000 2.363 173 F HA 0.324 4.837 4.527 -0.023 0.000 0.366 173 F C -1.564 174.241 175.800 0.008 0.000 1.083 173 F CA -2.557 55.446 58.000 0.005 0.000 1.176 173 F CB 1.282 40.287 39.000 0.008 0.000 1.432 173 F HN 0.024 nan 8.300 nan 0.000 0.482 174 P HA -0.159 nan 4.420 nan 0.000 0.217 174 P C 1.584 178.937 177.300 0.088 0.000 1.150 174 P CA 1.482 64.630 63.100 0.081 0.000 0.832 174 P CB 0.575 32.299 31.700 0.040 0.000 0.787 175 L N -1.272 120.006 121.223 0.091 0.000 2.072 175 L HA -0.080 4.246 4.340 -0.024 0.000 0.205 175 L C 2.892 179.803 176.870 0.069 0.000 1.079 175 L CA 1.012 55.886 54.840 0.057 0.000 0.752 175 L CB -1.043 41.026 42.059 0.018 0.000 0.906 175 L HN -0.117 nan 8.230 nan 0.000 0.436 176 L N -0.654 120.612 121.223 0.072 0.000 2.046 176 L HA -0.201 4.125 4.340 -0.024 0.000 0.208 176 L C 2.797 179.757 176.870 0.151 0.000 1.077 176 L CA 1.110 55.990 54.840 0.067 0.000 0.747 176 L CB -0.507 41.565 42.059 0.021 0.000 0.896 176 L HN 0.202 nan 8.230 nan 0.000 0.432 177 S N 0.005 115.791 115.700 0.144 0.000 2.359 177 S HA -0.253 4.202 4.470 -0.024 0.000 0.223 177 S C 2.145 176.802 174.600 0.095 0.000 1.039 177 S CA 1.511 59.781 58.200 0.116 0.000 1.042 177 S CB -0.413 62.845 63.200 0.097 0.000 0.915 177 S HN 0.529 nan 8.310 nan 0.000 0.439 178 A N 0.144 123.017 122.820 0.088 0.000 1.969 178 A HA -0.061 4.244 4.320 -0.024 0.000 0.218 178 A C 1.930 179.555 177.584 0.068 0.000 1.169 178 A CA 1.398 53.470 52.037 0.058 0.000 0.635 178 A CB -0.848 18.175 19.000 0.038 0.000 0.810 178 A HN 0.614 nan 8.150 nan 0.000 0.445 179 Y N 0.707 120.981 120.300 -0.043 0.000 2.145 179 Y HA -0.205 4.331 4.550 -0.025 0.000 0.286 179 Y C 2.268 178.135 175.900 -0.057 0.000 1.145 179 Y CA 2.117 60.175 58.100 -0.070 0.000 1.148 179 Y CB -0.401 38.019 38.460 -0.067 0.000 0.981 179 Y HN 0.058 nan 8.280 nan 0.000 0.507 180 V N 0.483 120.432 119.914 0.058 0.000 2.287 180 V HA -0.331 3.775 4.120 -0.024 0.000 0.248 180 V C 2.617 178.670 176.094 -0.069 0.000 1.053 180 V CA 2.072 64.354 62.300 -0.031 0.000 1.027 180 V CB -1.647 30.214 31.823 0.064 0.000 0.646 180 V HN 0.668 nan 8.190 nan 0.000 0.447 181 G N -0.720 108.063 108.800 -0.029 0.000 2.421 181 G HA2 -0.288 3.657 3.960 -0.024 0.000 0.216 181 G HA3 -0.288 3.657 3.960 -0.024 0.000 0.216 181 G C 1.734 176.595 174.900 -0.065 0.000 1.171 181 G CA 0.956 46.037 45.100 -0.032 0.000 0.775 181 G HN 0.443 nan 8.290 nan 0.000 0.543 182 R N -0.597 119.846 120.500 -0.095 0.000 2.066 182 R HA 0.063 4.389 4.340 -0.024 0.000 0.232 182 R C 2.490 178.697 176.300 -0.155 0.000 1.131 182 R CA 0.922 56.950 56.100 -0.120 0.000 0.955 182 R CB -0.322 29.893 30.300 -0.141 0.000 0.851 182 R HN 0.304 nan 8.270 nan 0.000 0.432 183 L N 0.391 121.460 121.223 -0.256 0.000 2.093 183 L HA -0.058 4.267 4.340 -0.024 0.000 0.208 183 L C 2.284 179.072 176.870 -0.136 0.000 1.085 183 L CA 1.492 56.183 54.840 -0.247 0.000 0.755 183 L CB -0.331 41.451 42.059 -0.462 0.000 0.904 183 L HN 0.093 nan 8.230 nan 0.000 0.435 184 S N -0.676 114.954 115.700 -0.117 0.000 2.474 184 S HA -0.071 4.384 4.470 -0.024 0.000 0.235 184 S C 1.959 176.538 174.600 -0.036 0.000 0.997 184 S CA 0.915 59.078 58.200 -0.061 0.000 0.949 184 S CB -0.249 62.922 63.200 -0.048 0.000 0.766 184 S HN 0.480 nan 8.310 nan 0.000 0.517 185 A N 1.073 123.869 122.820 -0.040 0.000 2.195 185 A HA 0.202 4.507 4.320 -0.024 0.000 0.210 185 A C 0.862 178.442 177.584 -0.007 0.000 1.165 185 A CA -0.202 51.822 52.037 -0.021 0.000 0.806 185 A CB -0.033 18.952 19.000 -0.026 0.000 0.847 185 A HN 0.328 nan 8.150 nan 0.000 0.482 186 R N 0.684 121.181 120.500 -0.004 0.000 2.480 186 R HA 0.099 4.425 4.340 -0.024 0.000 0.303 186 R C -1.793 174.527 176.300 0.033 0.000 0.985 186 R CA -0.991 55.122 56.100 0.022 0.000 1.051 186 R CB 0.159 30.482 30.300 0.039 0.000 0.935 186 R HN 0.171 nan 8.270 nan 0.000 0.410 187 P HA -0.232 nan 4.420 nan 0.000 0.215 187 P C 0.417 177.747 177.300 0.050 0.000 1.157 187 P CA 1.478 64.600 63.100 0.036 0.000 0.874 187 P CB 0.216 31.936 31.700 0.032 0.000 0.790 188 K N -1.258 119.177 120.400 0.059 0.000 2.148 188 K HA -0.093 4.213 4.320 -0.024 0.000 0.204 188 K C 1.944 178.607 176.600 0.105 0.000 1.050 188 K CA 0.885 57.217 56.287 0.076 0.000 0.942 188 K CB -0.726 31.812 32.500 0.064 0.000 0.724 188 K HN 0.071 nan 8.250 nan 0.000 0.446 189 L N 1.859 123.138 121.223 0.093 0.000 2.131 189 L HA -0.072 4.254 4.340 -0.024 0.000 0.206 189 L C 2.178 179.105 176.870 0.095 0.000 1.087 189 L CA 1.700 56.609 54.840 0.115 0.000 0.767 189 L CB -0.370 41.749 42.059 0.101 0.000 0.917 189 L HN -0.017 nan 8.230 nan 0.000 0.441 190 K N -0.457 119.975 120.400 0.054 0.000 2.026 190 K HA -0.171 4.134 4.320 -0.024 0.000 0.208 190 K C 1.985 178.601 176.600 0.027 0.000 1.048 190 K CA 1.511 57.812 56.287 0.023 0.000 0.929 190 K CB -0.247 32.264 32.500 0.017 0.000 0.713 190 K HN 0.396 nan 8.250 nan 0.000 0.439 191 A N 0.506 123.360 122.820 0.057 0.000 1.933 191 A HA -0.161 4.145 4.320 -0.024 0.000 0.218 191 A C 1.985 179.622 177.584 0.088 0.000 1.175 191 A CA 1.341 53.416 52.037 0.063 0.000 0.628 191 A CB -0.743 18.301 19.000 0.073 0.000 0.814 191 A HN 0.552 nan 8.150 nan 0.000 0.444 192 F N 0.418 120.360 119.950 -0.013 0.000 2.163 192 F HA -0.031 4.481 4.527 -0.025 0.000 0.297 192 F C 1.753 177.487 175.800 -0.110 0.000 1.094 192 F CA 1.479 59.472 58.000 -0.012 0.000 1.290 192 F CB -0.207 38.809 39.000 0.027 0.000 1.017 192 F HN 0.116 nan 8.300 nan 0.000 0.483 193 L N -0.035 121.026 121.223 -0.269 0.000 2.275 193 L HA -0.104 4.221 4.340 -0.024 0.000 0.215 193 L C 2.520 179.237 176.870 -0.256 0.000 1.119 193 L CA 0.918 55.405 54.840 -0.588 0.000 0.790 193 L CB -0.923 40.897 42.059 -0.399 0.000 0.919 193 L HN 0.259 nan 8.230 nan 0.000 0.443 194 A N -0.604 122.139 122.820 -0.129 0.000 2.132 194 A HA 0.028 4.333 4.320 -0.024 0.000 0.213 194 A C 1.432 178.994 177.584 -0.037 0.000 1.154 194 A CA 0.487 52.498 52.037 -0.043 0.000 0.753 194 A CB -0.254 18.734 19.000 -0.019 0.000 0.826 194 A HN 0.406 nan 8.150 nan 0.000 0.469 195 S N -0.261 115.384 115.700 -0.093 0.000 2.585 195 S HA 0.320 4.776 4.470 -0.024 0.000 0.273 195 S C -1.652 172.920 174.600 -0.047 0.000 1.339 195 S CA -0.806 57.352 58.200 -0.070 0.000 1.028 195 S CB 0.867 64.014 63.200 -0.087 0.000 0.906 195 S HN 0.077 nan 8.310 nan 0.000 0.528 196 P HA -0.128 nan 4.420 nan 0.000 0.218 196 P C 1.347 178.637 177.300 -0.016 0.000 1.149 196 P CA 1.416 64.507 63.100 -0.014 0.000 0.817 196 P CB -0.162 31.533 31.700 -0.008 0.000 0.785 197 E N -1.694 118.499 120.200 -0.012 0.000 2.338 197 E HA -0.223 4.112 4.350 -0.024 0.000 0.197 197 E C 1.593 178.206 176.600 0.022 0.000 1.007 197 E CA 0.781 57.196 56.400 0.026 0.000 0.849 197 E CB -0.661 29.088 29.700 0.081 0.000 0.774 197 E HN 0.294 nan 8.360 nan 0.000 0.506 198 Y N 0.573 120.729 120.300 -0.240 0.000 2.351 198 Y HA 0.072 4.607 4.550 -0.025 0.000 0.291 198 Y C 2.153 177.972 175.900 -0.134 0.000 1.153 198 Y CA 0.686 58.625 58.100 -0.268 0.000 1.193 198 Y CB 0.029 38.109 38.460 -0.633 0.000 1.187 198 Y HN -0.111 nan 8.280 nan 0.000 0.524 199 V N 1.616 121.540 119.914 0.016 0.000 2.392 199 V HA -0.292 3.814 4.120 -0.024 0.000 0.249 199 V C 1.170 177.212 176.094 -0.086 0.000 1.059 199 V CA 2.168 64.456 62.300 -0.021 0.000 1.051 199 V CB -0.647 31.201 31.823 0.041 0.000 0.658 199 V HN 0.476 nan 8.190 nan 0.000 0.455 200 N N -0.140 118.520 118.700 -0.066 0.000 2.322 200 N HA 0.189 4.914 4.740 -0.024 0.000 0.194 200 N C 0.222 175.693 175.510 -0.065 0.000 1.126 200 N CA 0.211 53.229 53.050 -0.055 0.000 0.845 200 N CB 0.131 38.601 38.487 -0.028 0.000 0.976 200 N HN 0.391 nan 8.380 nan 0.000 0.475 201 L N 2.445 123.604 121.223 -0.105 0.000 2.312 201 L HA 0.369 4.695 4.340 -0.024 0.000 0.281 201 L C -1.947 174.848 176.870 -0.124 0.000 1.070 201 L CA -1.628 53.157 54.840 -0.093 0.000 0.805 201 L CB 1.182 43.196 42.059 -0.076 0.000 1.174 201 L HN -0.169 nan 8.230 nan 0.000 0.434 202 P HA 0.170 nan 4.420 nan 0.000 0.274 202 P C 0.825 178.081 177.300 -0.074 0.000 1.231 202 P CA -0.330 62.721 63.100 -0.082 0.000 0.790 202 P CB 1.385 33.045 31.700 -0.067 0.000 0.951 203 I N -0.023 120.511 120.570 -0.061 0.000 2.179 203 I HA -0.138 4.018 4.170 -0.024 0.000 0.242 203 I C 1.080 177.216 176.117 0.031 0.000 1.088 203 I CA 1.481 62.771 61.300 -0.018 0.000 1.357 203 I CB -0.366 37.647 38.000 0.021 0.000 1.051 203 I HN 0.377 nan 8.210 nan 0.000 0.409 204 N N 0.021 118.722 118.700 0.001 0.000 2.381 204 N HA 0.233 4.958 4.740 -0.024 0.000 0.294 204 N C 0.623 176.086 175.510 -0.078 0.000 1.216 204 N CA -0.079 52.962 53.050 -0.015 0.000 0.803 204 N CB 1.467 39.937 38.487 -0.028 0.000 1.372 204 N HN 0.004 nan 8.380 nan 0.000 0.500 205 G N 0.196 108.925 108.800 -0.118 0.000 2.534 205 G HA2 -0.212 3.734 3.960 -0.024 0.000 0.217 205 G HA3 -0.212 3.734 3.960 -0.024 0.000 0.217 205 G C 0.869 175.679 174.900 -0.150 0.000 1.128 205 G CA 0.511 45.510 45.100 -0.168 0.000 0.784 205 G HN 0.665 nan 8.290 nan 0.000 0.542 206 N N -0.442 118.172 118.700 -0.144 0.000 2.230 206 N HA 0.213 4.939 4.740 -0.024 0.000 0.202 206 N C 1.494 176.914 175.510 -0.149 0.000 1.119 206 N CA 0.380 53.345 53.050 -0.142 0.000 0.851 206 N CB -0.082 38.318 38.487 -0.146 0.000 0.990 206 N HN 0.318 nan 8.380 nan 0.000 0.497 207 G N 0.044 108.759 108.800 -0.141 0.000 2.189 207 G HA2 -0.348 3.597 3.960 -0.024 0.000 0.267 207 G HA3 -0.348 3.597 3.960 -0.024 0.000 0.267 207 G C -0.194 174.588 174.900 -0.197 0.000 0.975 207 G CA 0.626 45.642 45.100 -0.139 0.000 0.644 207 G HN 0.513 nan 8.290 nan 0.000 0.537 208 K N 0.450 120.683 120.400 -0.278 0.000 2.118 208 K HA 0.606 4.911 4.320 -0.024 0.000 0.264 208 K C 0.542 176.925 176.600 -0.362 0.000 1.000 208 K CA 0.090 56.090 56.287 -0.478 0.000 0.929 208 K CB 1.044 33.090 32.500 -0.758 0.000 1.021 208 K HN 0.717 nan 8.250 nan 0.000 0.463 209 Q N 0.000 119.592 119.800 -0.347 0.000 2.315 209 Q HA 0.000 4.325 4.340 -0.024 0.000 0.214 209 Q CA 0.000 55.753 55.803 -0.083 0.000 1.022 209 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481