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 1ezm_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEAGGPGGNQ KIGKYTYGSD YGPLIVNDRc EMDDGNVITV DMNSSTDDSK DATA SEQUENCE TTPFRFAcPT NTYKQVNGAY SPLNDAHFFG GVVFKLYRDW FGTSPLTHKL DATA SEQUENCE YMKVHYGRSV ENAYWDGTAM LFGDGATMFY PLVSLDVAAH EVSHGFTEQN DATA SEQUENCE SGLIYRGQSG GMNEAFSDMA GEAAEFYMRG KNDFLIGYDI KKGSGALRYM DATA SEQUENCE DQPSRDGRSI DNASQYYNGI DVHHSSGVYN RAFYLLANSP GWDTRKAFEV DATA SEQUENCE FVDANRYYWT ATSNYNSGAc GVIRSAQNRN YSAADVTRAF STVGVTcP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.625 177.584 0.068 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 E N -0.038 120.210 120.200 0.080 0.000 2.212 2 E HA 0.729 5.079 4.350 -0.000 0.000 0.268 2 E C -0.347 176.340 176.600 0.146 0.000 0.902 2 E CA -0.077 56.396 56.400 0.121 0.000 0.779 2 E CB 2.036 31.802 29.700 0.110 0.000 1.172 2 E HN 0.728 nan 8.360 nan 0.000 0.409 3 A N 1.538 124.483 122.820 0.208 0.000 2.567 3 A HA 0.955 5.275 4.320 -0.000 0.000 0.289 3 A C -0.645 177.089 177.584 0.249 0.000 1.177 3 A CA -0.165 52.033 52.037 0.269 0.000 0.694 3 A CB 1.961 21.240 19.000 0.466 0.000 1.292 3 A HN 0.643 nan 8.150 nan 0.000 0.425 4 G N -2.322 106.615 108.800 0.229 0.000 2.663 4 G HA2 0.907 4.867 3.960 -0.000 0.000 0.299 4 G HA3 0.907 4.867 3.960 -0.000 0.000 0.299 4 G C -0.248 174.735 174.900 0.138 0.000 1.372 4 G CA -0.020 45.202 45.100 0.202 0.000 0.781 4 G HN 2.400 nan 8.290 nan 0.000 0.491 5 G N -1.075 107.814 108.800 0.149 0.000 2.368 5 G HA2 0.533 4.493 3.960 -0.000 0.000 0.302 5 G HA3 0.533 4.493 3.960 -0.000 0.000 0.302 5 G C -3.416 171.540 174.900 0.093 0.000 1.329 5 G CA -0.077 45.070 45.100 0.079 0.000 0.935 5 G HN 0.685 nan 8.290 nan 0.000 0.590 6 P HA 0.571 nan 4.420 nan 0.000 0.276 6 P C 0.305 177.561 177.300 -0.073 0.000 1.261 6 P CA 0.405 63.450 63.100 -0.092 0.000 0.800 6 P CB 1.837 33.465 31.700 -0.119 0.000 1.066 7 G N -2.212 106.384 108.800 -0.341 0.000 2.649 7 G HA2 0.631 4.591 3.960 -0.000 0.000 0.290 7 G HA3 0.631 4.591 3.960 -0.000 0.000 0.290 7 G C -0.520 173.856 174.900 -0.875 0.000 1.426 7 G CA -0.177 44.656 45.100 -0.445 0.000 0.794 7 G HN 0.807 nan 8.290 nan 0.000 0.483 8 G N -0.139 108.294 108.800 -0.611 0.000 2.627 8 G HA2 0.425 4.384 3.960 -0.000 0.000 0.214 8 G HA3 0.425 4.384 3.960 -0.000 0.000 0.214 8 G C -0.508 174.297 174.900 -0.158 0.000 1.331 8 G CA 0.692 45.583 45.100 -0.347 0.000 0.891 8 G HN 2.491 nan 8.290 nan 0.000 0.539 9 N N -2.738 115.863 118.700 -0.166 0.000 3.277 9 N HA 0.377 5.117 4.740 -0.000 0.000 0.278 9 N C 0.698 176.012 175.510 -0.327 0.000 1.544 9 N CA 0.006 52.746 53.050 -0.516 0.000 0.869 9 N CB 0.165 38.238 38.487 -0.689 0.000 1.584 9 N HN 0.620 nan 8.380 nan 0.000 0.564 10 Q N -0.726 118.796 119.800 -0.464 0.000 2.364 10 Q HA -0.073 4.267 4.340 -0.000 0.000 0.207 10 Q C 1.097 177.035 176.000 -0.102 0.000 0.970 10 Q CA 1.163 56.873 55.803 -0.154 0.000 0.888 10 Q CB 0.041 28.767 28.738 -0.019 0.000 0.951 10 Q HN 0.636 nan 8.270 nan 0.000 0.469 11 K N 1.108 121.348 120.400 -0.267 0.000 2.190 11 K HA -0.013 4.307 4.320 -0.000 0.000 0.202 11 K C 1.913 178.495 176.600 -0.030 0.000 1.045 11 K CA 0.479 56.704 56.287 -0.103 0.000 0.976 11 K CB 0.195 32.620 32.500 -0.126 0.000 0.849 11 K HN 0.255 nan 8.250 nan 0.000 0.468 12 I N -2.061 118.486 120.570 -0.039 0.000 3.419 12 I HA 0.327 4.497 4.170 -0.000 0.000 0.286 12 I C 0.585 176.778 176.117 0.127 0.000 1.268 12 I CA 0.239 61.598 61.300 0.097 0.000 1.414 12 I CB 0.211 38.304 38.000 0.155 0.000 1.074 12 I HN 0.244 nan 8.210 nan 0.000 0.457 13 G N 1.940 110.796 108.800 0.093 0.000 2.612 13 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 13 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 13 G C -0.952 173.999 174.900 0.085 0.000 1.274 13 G CA -0.417 44.745 45.100 0.103 0.000 0.849 13 G HN 0.501 nan 8.290 nan 0.000 0.595 14 K N 0.074 120.438 120.400 -0.059 0.000 2.130 14 K HA 0.766 5.086 4.320 -0.000 0.000 0.268 14 K C -0.214 176.252 176.600 -0.223 0.000 0.983 14 K CA -0.832 55.254 56.287 -0.335 0.000 0.893 14 K CB 0.765 32.820 32.500 -0.741 0.000 1.066 14 K HN 0.875 nan 8.250 nan 0.000 0.450 15 Y N -1.567 118.641 120.300 -0.153 0.000 2.644 15 Y HA 0.531 5.081 4.550 -0.000 0.000 0.338 15 Y C -1.066 174.678 175.900 -0.259 0.000 1.119 15 Y CA -1.232 56.756 58.100 -0.187 0.000 1.060 15 Y CB 1.446 39.833 38.460 -0.122 0.000 1.294 15 Y HN 0.315 nan 8.280 nan 0.000 0.472 16 T N 1.265 115.792 114.554 -0.045 0.000 2.841 16 T HA 0.391 4.741 4.350 -0.000 0.000 0.285 16 T C -1.419 173.208 174.700 -0.121 0.000 0.991 16 T CA -0.662 61.373 62.100 -0.109 0.000 0.966 16 T CB 0.354 69.180 68.868 -0.070 0.000 0.962 16 T HN 0.453 nan 8.240 nan 0.000 0.438 17 Y N 1.348 121.691 120.300 0.072 0.000 2.359 17 Y HA 0.426 4.976 4.550 -0.000 0.000 0.330 17 Y C 1.606 177.533 175.900 0.044 0.000 1.143 17 Y CA 0.831 58.943 58.100 0.020 0.000 1.318 17 Y CB 0.672 39.119 38.460 -0.022 0.000 1.234 17 Y HN 1.026 nan 8.280 nan 0.000 0.522 18 G N 0.743 109.664 108.800 0.203 0.000 2.175 18 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.244 18 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.244 18 G C 0.714 175.654 174.900 0.066 0.000 0.982 18 G CA 0.590 45.775 45.100 0.142 0.000 0.641 18 G HN 0.785 nan 8.290 nan 0.000 0.527 19 S N -1.442 114.267 115.700 0.015 0.000 4.403 19 S HA 0.174 4.644 4.470 -0.000 0.000 0.183 19 S C 1.308 175.836 174.600 -0.120 0.000 1.070 19 S CA 1.135 59.310 58.200 -0.040 0.000 1.145 19 S CB -0.152 63.020 63.200 -0.047 0.000 1.585 19 S HN 0.107 nan 8.310 nan 0.000 0.634 20 D N -0.216 120.058 120.400 -0.211 0.000 2.183 20 D HA 0.115 4.755 4.640 -0.000 0.000 0.203 20 D C -0.270 175.606 176.300 -0.707 0.000 0.969 20 D CA 1.190 54.922 54.000 -0.447 0.000 0.842 20 D CB 0.183 40.683 40.800 -0.500 0.000 0.957 20 D HN 0.338 nan 8.370 nan 0.000 0.484 21 Y N -0.404 119.802 120.300 -0.156 0.000 2.634 21 Y HA 0.483 5.033 4.550 -0.000 0.000 0.340 21 Y C 1.109 177.021 175.900 0.021 0.000 1.058 21 Y CA -1.233 56.794 58.100 -0.122 0.000 1.081 21 Y CB 0.853 39.114 38.460 -0.332 0.000 1.295 21 Y HN -0.233 nan 8.280 nan 0.000 0.487 22 G N 1.315 110.327 108.800 0.354 0.000 2.712 22 G HA2 0.351 4.311 3.960 -0.000 0.000 0.258 22 G HA3 0.351 4.311 3.960 -0.000 0.000 0.258 22 G C -2.581 172.579 174.900 0.434 0.000 1.241 22 G CA -0.881 44.439 45.100 0.367 0.000 0.923 22 G HN 0.361 nan 8.290 nan 0.000 0.548 23 P HA 0.313 nan 4.420 nan 0.000 0.280 23 P C -0.429 177.094 177.300 0.372 0.000 1.272 23 P CA -0.604 62.691 63.100 0.325 0.000 0.819 23 P CB 1.322 33.158 31.700 0.226 0.000 1.122 24 L N 1.101 122.494 121.223 0.284 0.000 2.331 24 L HA 0.276 4.616 4.340 -0.000 0.000 0.278 24 L C 0.497 177.522 176.870 0.259 0.000 1.106 24 L CA -0.694 54.307 54.840 0.268 0.000 0.824 24 L CB 0.199 42.402 42.059 0.241 0.000 1.142 24 L HN 0.195 nan 8.230 nan 0.000 0.443 25 I N 4.843 125.553 120.570 0.233 0.000 2.312 25 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 25 I C 0.263 176.533 176.117 0.255 0.000 1.008 25 I CA -0.270 61.139 61.300 0.180 0.000 1.226 25 I CB 1.227 39.276 38.000 0.082 0.000 1.371 25 I HN 0.266 nan 8.210 nan 0.000 0.468 26 V N 4.680 124.691 119.914 0.161 0.000 3.103 26 V HA 0.654 4.774 4.120 -0.000 0.000 0.318 26 V C 0.002 176.109 176.094 0.021 0.000 1.114 26 V CA -1.008 61.343 62.300 0.086 0.000 1.020 26 V CB 1.804 33.644 31.823 0.029 0.000 1.085 26 V HN 0.835 nan 8.190 nan 0.000 0.446 27 N N -0.431 118.254 118.700 -0.024 0.000 2.443 27 N HA 0.338 5.078 4.740 -0.000 0.000 0.294 27 N C 0.943 176.418 175.510 -0.058 0.000 1.289 27 N CA 0.046 53.077 53.050 -0.032 0.000 0.966 27 N CB 0.559 39.026 38.487 -0.034 0.000 1.122 27 N HN 0.775 nan 8.380 nan 0.000 0.569 28 D N -1.427 118.943 120.400 -0.050 0.000 2.182 28 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 28 D C 2.064 178.313 176.300 -0.085 0.000 0.986 28 D CA 2.079 56.045 54.000 -0.057 0.000 0.847 28 D CB -0.808 39.968 40.800 -0.041 0.000 0.942 28 D HN 0.725 nan 8.370 nan 0.000 0.467 29 R N -1.402 119.038 120.500 -0.100 0.000 2.356 29 R HA 0.543 4.883 4.340 -0.000 0.000 0.234 29 R C 1.620 177.794 176.300 -0.210 0.000 0.929 29 R CA 0.615 56.637 56.100 -0.129 0.000 1.084 29 R CB -1.647 28.590 30.300 -0.106 0.000 1.105 29 R HN 1.120 nan 8.270 nan 0.000 0.515 30 c N 1.168 119.619 118.600 -0.248 0.000 4.454 30 c HA -0.146 4.424 4.570 -0.000 0.000 0.301 30 c C -0.264 173.534 174.090 -0.487 0.000 1.366 30 c CA 0.475 56.536 56.329 -0.447 0.000 2.016 30 c CB -2.356 39.775 42.510 -0.631 0.000 1.253 30 c HN 0.771 nan 8.230 nan 0.000 0.770 31 E N -0.097 119.952 120.200 -0.252 0.000 2.202 31 E HA 0.473 4.823 4.350 -0.000 0.000 0.272 31 E C 0.065 176.608 176.600 -0.095 0.000 0.951 31 E CA -0.713 55.592 56.400 -0.159 0.000 0.813 31 E CB 0.865 30.505 29.700 -0.100 0.000 1.151 31 E HN 0.542 nan 8.360 nan 0.000 0.398 32 M N 2.900 122.460 119.600 -0.066 0.000 2.775 32 M HA 0.131 4.611 4.480 -0.000 0.000 0.313 32 M C -0.663 175.510 176.300 -0.210 0.000 1.429 32 M CA 0.269 55.372 55.300 -0.328 0.000 1.494 32 M CB -0.183 32.148 32.600 -0.447 0.000 1.274 32 M HN 0.252 nan 8.290 nan 0.000 0.491 33 D N 2.278 122.655 120.400 -0.038 0.000 2.616 33 D HA 0.104 4.744 4.640 -0.000 0.000 0.238 33 D C -0.545 175.813 176.300 0.096 0.000 1.354 33 D CA -0.371 53.663 54.000 0.058 0.000 0.970 33 D CB 1.244 42.045 40.800 0.002 0.000 1.369 33 D HN 0.532 nan 8.370 nan 0.000 0.585 34 D N 2.516 122.992 120.400 0.126 0.000 2.395 34 D HA 0.250 4.890 4.640 -0.000 0.000 0.213 34 D C 1.344 177.613 176.300 -0.051 0.000 1.110 34 D CA 0.515 54.540 54.000 0.043 0.000 0.835 34 D CB 0.369 41.172 40.800 0.004 0.000 0.965 34 D HN 0.649 nan 8.370 nan 0.000 0.505 35 G N 0.679 109.437 108.800 -0.070 0.000 2.349 35 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.213 35 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.213 35 G C 1.148 175.938 174.900 -0.184 0.000 1.044 35 G CA 0.178 45.216 45.100 -0.103 0.000 0.633 35 G HN 0.328 nan 8.290 nan 0.000 0.506 36 N N -0.257 118.260 118.700 -0.304 0.000 2.516 36 N HA 0.251 4.991 4.740 -0.000 0.000 0.197 36 N C 0.336 175.584 175.510 -0.436 0.000 1.064 36 N CA 1.148 53.868 53.050 -0.549 0.000 0.866 36 N CB 1.200 38.965 38.487 -1.203 0.000 1.255 36 N HN 0.384 nan 8.380 nan 0.000 0.447 37 V N 2.167 121.915 119.914 -0.277 0.000 2.555 37 V HA 0.503 4.623 4.120 -0.000 0.000 0.302 37 V C -0.298 175.814 176.094 0.031 0.000 1.038 37 V CA -0.617 61.625 62.300 -0.096 0.000 0.887 37 V CB 2.397 34.176 31.823 -0.073 0.000 0.991 37 V HN -0.015 nan 8.190 nan 0.000 0.434 38 I N 3.123 123.668 120.570 -0.042 0.000 2.439 38 I HA 0.404 4.574 4.170 -0.000 0.000 0.285 38 I C -0.179 176.014 176.117 0.128 0.000 1.021 38 I CA -0.079 61.204 61.300 -0.028 0.000 1.091 38 I CB 2.223 40.040 38.000 -0.305 0.000 1.242 38 I HN 0.559 nan 8.210 nan 0.000 0.439 39 T N 5.684 120.348 114.554 0.183 0.000 2.794 39 T HA 0.525 4.875 4.350 -0.000 0.000 0.280 39 T C -0.225 174.615 174.700 0.233 0.000 0.987 39 T CA -0.482 61.752 62.100 0.223 0.000 0.993 39 T CB 1.712 70.701 68.868 0.202 0.000 0.939 39 T HN 0.146 nan 8.240 nan 0.000 0.449 40 V N 2.997 123.066 119.914 0.258 0.000 2.459 40 V HA 0.357 4.477 4.120 -0.000 0.000 0.295 40 V C -0.146 176.087 176.094 0.231 0.000 1.029 40 V CA -0.981 61.479 62.300 0.267 0.000 0.874 40 V CB 1.834 33.822 31.823 0.275 0.000 0.985 40 V HN 0.820 nan 8.190 nan 0.000 0.438 41 D N 4.841 125.403 120.400 0.271 0.000 2.365 41 D HA 0.228 4.868 4.640 -0.000 0.000 0.237 41 D C 0.832 177.292 176.300 0.267 0.000 1.190 41 D CA -0.358 53.804 54.000 0.272 0.000 0.867 41 D CB 1.224 42.238 40.800 0.357 0.000 1.050 41 D HN 0.306 nan 8.370 nan 0.000 0.491 42 M N 2.433 122.190 119.600 0.263 0.000 2.562 42 M HA -0.018 4.462 4.480 -0.000 0.000 0.257 42 M C 0.853 177.266 176.300 0.189 0.000 1.099 42 M CA 0.299 55.738 55.300 0.231 0.000 1.099 42 M CB -1.388 31.379 32.600 0.278 0.000 1.427 42 M HN 0.646 nan 8.290 nan 0.000 0.489 43 N N 1.519 120.345 118.700 0.210 0.000 2.716 43 N HA -0.216 4.523 4.740 -0.000 0.000 0.250 43 N C -0.564 174.991 175.510 0.075 0.000 1.033 43 N CA 0.459 53.592 53.050 0.137 0.000 0.727 43 N CB -0.313 38.257 38.487 0.139 0.000 0.950 43 N HN 0.336 nan 8.380 nan 0.000 0.541 44 S N -2.000 113.746 115.700 0.076 0.000 3.261 44 S HA -0.226 4.244 4.470 -0.000 0.000 0.287 44 S C 0.152 174.715 174.600 -0.062 0.000 1.281 44 S CA 1.212 59.414 58.200 0.004 0.000 1.053 44 S CB -1.220 61.976 63.200 -0.007 0.000 1.251 44 S HN 0.807 nan 8.310 nan 0.000 0.659 45 S N 1.008 116.686 115.700 -0.036 0.000 2.617 45 S HA 0.509 4.979 4.470 -0.000 0.000 0.269 45 S C 1.336 175.815 174.600 -0.201 0.000 1.292 45 S CA 0.356 58.518 58.200 -0.063 0.000 1.010 45 S CB 1.155 64.364 63.200 0.015 0.000 0.944 45 S HN 0.603 nan 8.310 nan 0.000 0.536 46 T N -0.397 114.054 114.554 -0.172 0.000 3.069 46 T HA 0.179 4.529 4.350 -0.000 0.000 0.252 46 T C 0.093 174.834 174.700 0.069 0.000 1.053 46 T CA -0.198 61.778 62.100 -0.206 0.000 0.964 46 T CB -0.240 68.546 68.868 -0.138 0.000 1.005 46 T HN 0.542 nan 8.240 nan 0.000 0.532 47 D N 3.339 123.780 120.400 0.068 0.000 2.453 47 D HA 0.119 4.759 4.640 -0.000 0.000 0.223 47 D C 0.572 176.950 176.300 0.130 0.000 1.183 47 D CA -0.601 53.449 54.000 0.083 0.000 0.933 47 D CB 0.398 41.224 40.800 0.044 0.000 1.038 47 D HN 0.452 nan 8.370 nan 0.000 0.513 48 D N 0.473 120.963 120.400 0.151 0.000 2.384 48 D HA -0.184 4.455 4.640 -0.000 0.000 0.222 48 D C 1.522 177.823 176.300 0.001 0.000 0.976 48 D CA 0.685 54.738 54.000 0.088 0.000 0.915 48 D CB -0.034 40.754 40.800 -0.020 0.000 0.896 48 D HN 0.245 nan 8.370 nan 0.000 0.523 49 S N -0.672 115.025 115.700 -0.006 0.000 2.515 49 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 49 S C 1.004 175.579 174.600 -0.041 0.000 0.987 49 S CA -0.286 57.887 58.200 -0.045 0.000 0.936 49 S CB -0.437 62.742 63.200 -0.035 0.000 0.766 49 S HN 0.253 nan 8.310 nan 0.000 0.528 50 K N 2.114 122.519 120.400 0.008 0.000 2.451 50 K HA 0.077 4.396 4.320 -0.000 0.000 0.280 50 K C 0.458 177.063 176.600 0.008 0.000 1.020 50 K CA 0.986 57.291 56.287 0.029 0.000 1.008 50 K CB 0.332 32.880 32.500 0.080 0.000 0.917 50 K HN 0.403 nan 8.250 nan 0.000 0.478 51 T N -1.097 113.470 114.554 0.022 0.000 3.111 51 T HA 0.066 4.416 4.350 -0.000 0.000 0.284 51 T C -0.061 174.754 174.700 0.192 0.000 0.983 51 T CA -0.517 61.621 62.100 0.064 0.000 0.900 51 T CB 0.171 69.005 68.868 -0.056 0.000 1.132 51 T HN 0.464 nan 8.240 nan 0.000 0.531 52 T N 5.252 119.892 114.554 0.142 0.000 2.817 52 T HA 0.314 4.663 4.350 -0.000 0.000 0.295 52 T C -2.578 172.223 174.700 0.168 0.000 0.958 52 T CA -0.760 61.420 62.100 0.133 0.000 1.157 52 T CB 0.426 69.354 68.868 0.100 0.000 0.898 52 T HN 0.194 nan 8.240 nan 0.000 0.536 53 P HA 0.109 nan 4.420 nan 0.000 0.266 53 P C -0.239 177.157 177.300 0.160 0.000 1.195 53 P CA -0.604 62.582 63.100 0.144 0.000 0.768 53 P CB 0.271 32.013 31.700 0.070 0.000 0.838 54 F N 3.832 123.826 119.950 0.074 0.000 2.529 54 F HA 0.271 4.798 4.527 -0.000 0.000 0.365 54 F C 0.690 176.549 175.800 0.097 0.000 1.102 54 F CA -0.048 58.011 58.000 0.097 0.000 1.271 54 F CB 0.465 39.543 39.000 0.130 0.000 1.120 54 F HN 0.206 nan 8.300 nan 0.000 0.579 55 R N 6.463 126.499 120.500 -0.773 0.000 2.686 55 R HA 0.591 4.931 4.340 -0.000 0.000 0.286 55 R C -1.741 174.102 176.300 -0.761 0.000 0.969 55 R CA -0.604 55.144 56.100 -0.587 0.000 0.898 55 R CB 1.324 31.419 30.300 -0.341 0.000 1.183 55 R HN 0.693 nan 8.270 nan 0.000 0.456 56 F N 0.675 120.295 119.950 -0.550 0.000 2.706 56 F HA 0.794 5.320 4.527 -0.000 0.000 0.328 56 F C -1.221 174.476 175.800 -0.171 0.000 1.123 56 F CA -1.469 56.320 58.000 -0.351 0.000 0.978 56 F CB 1.096 39.993 39.000 -0.171 0.000 1.404 56 F HN 0.475 nan 8.300 nan 0.000 0.497 57 A N 1.371 124.228 122.820 0.061 0.000 2.391 57 A HA 0.510 4.830 4.320 -0.000 0.000 0.316 57 A C -0.199 177.417 177.584 0.052 0.000 1.381 57 A CA -0.502 51.524 52.037 -0.018 0.000 0.998 57 A CB -1.038 17.982 19.000 0.034 0.000 1.147 57 A HN 0.872 nan 8.150 nan 0.000 0.545 58 c N 3.880 122.381 118.600 -0.164 0.000 2.692 58 c HA 0.201 4.771 4.570 -0.000 0.000 0.409 58 c C 0.146 174.277 174.090 0.068 0.000 1.284 58 c CA 0.197 56.492 56.329 -0.057 0.000 1.909 58 c CB 0.098 42.507 42.510 -0.168 0.000 2.713 58 c HN 0.835 nan 8.230 nan 0.000 0.649 59 P HA 0.118 nan 4.420 nan 0.000 0.275 59 P C -0.173 177.324 177.300 0.329 0.000 1.310 59 P CA 0.415 63.633 63.100 0.197 0.000 0.904 59 P CB 0.279 32.055 31.700 0.126 0.000 1.381 60 T N 1.120 115.855 114.554 0.301 0.000 2.823 60 T HA 0.294 4.644 4.350 -0.000 0.000 0.279 60 T C -0.474 174.311 174.700 0.142 0.000 0.998 60 T CA -0.501 61.727 62.100 0.212 0.000 0.994 60 T CB 1.517 70.460 68.868 0.126 0.000 0.960 60 T HN -0.007 nan 8.240 nan 0.000 0.448 61 N N 1.513 120.123 118.700 -0.149 0.000 2.399 61 N HA 0.237 4.977 4.740 -0.000 0.000 0.280 61 N C 0.295 175.754 175.510 -0.085 0.000 1.008 61 N CA -0.516 52.336 53.050 -0.331 0.000 0.894 61 N CB 1.378 39.275 38.487 -0.985 0.000 1.273 61 N HN 0.703 nan 8.380 nan 0.000 0.486 62 T N -0.080 114.498 114.554 0.039 0.000 3.084 62 T HA 0.086 4.436 4.350 -0.000 0.000 0.270 62 T C 0.041 174.806 174.700 0.109 0.000 1.008 62 T CA -0.167 61.968 62.100 0.059 0.000 0.900 62 T CB -0.480 68.427 68.868 0.065 0.000 1.084 62 T HN 0.441 nan 8.240 nan 0.000 0.538 63 Y N 4.021 124.331 120.300 0.017 0.000 2.436 63 Y HA 0.466 5.016 4.550 -0.000 0.000 0.343 63 Y C 0.167 176.035 175.900 -0.053 0.000 1.008 63 Y CA -0.692 57.422 58.100 0.024 0.000 1.241 63 Y CB 0.351 38.906 38.460 0.158 0.000 1.153 63 Y HN 0.313 nan 8.280 nan 0.000 0.521 64 K N 3.997 124.214 120.400 -0.306 0.000 2.556 64 K HA 0.381 4.701 4.320 -0.000 0.000 0.274 64 K C -1.623 174.845 176.600 -0.220 0.000 0.966 64 K CA -1.138 54.901 56.287 -0.414 0.000 0.865 64 K CB 1.530 33.445 32.500 -0.975 0.000 1.444 64 K HN 0.536 nan 8.250 nan 0.000 0.433 65 Q N 1.355 121.064 119.800 -0.152 0.000 2.295 65 Q HA 0.392 4.732 4.340 -0.000 0.000 0.259 65 Q C -1.427 174.495 176.000 -0.129 0.000 0.976 65 Q CA -0.507 55.237 55.803 -0.098 0.000 0.923 65 Q CB 1.567 30.287 28.738 -0.029 0.000 1.185 65 Q HN 0.437 nan 8.270 nan 0.000 0.410 66 V N 4.604 124.451 119.914 -0.113 0.000 2.852 66 V HA 0.228 4.348 4.120 -0.000 0.000 0.300 66 V C -0.782 175.288 176.094 -0.039 0.000 1.205 66 V CA -0.497 61.754 62.300 -0.083 0.000 0.940 66 V CB 1.942 33.705 31.823 -0.100 0.000 1.047 66 V HN 1.005 nan 8.190 nan 0.000 0.429 67 N N 4.471 123.159 118.700 -0.020 0.000 2.714 67 N HA -0.151 4.589 4.740 -0.000 0.000 0.252 67 N C 0.992 176.553 175.510 0.084 0.000 1.014 67 N CA 2.073 55.134 53.050 0.019 0.000 0.735 67 N CB -1.076 37.432 38.487 0.035 0.000 0.924 67 N HN 2.370 nan 8.380 nan 0.000 0.540 68 G N -2.694 106.112 108.800 0.009 0.000 2.179 68 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.260 68 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.260 68 G C 0.261 174.957 174.900 -0.340 0.000 0.977 68 G CA 0.792 45.878 45.100 -0.023 0.000 0.641 68 G HN 1.418 nan 8.290 nan 0.000 0.533 69 A N -0.870 121.760 122.820 -0.317 0.000 2.312 69 A HA 0.819 5.139 4.320 -0.000 0.000 0.328 69 A C 0.604 177.870 177.584 -0.531 0.000 1.158 69 A CA -0.177 51.585 52.037 -0.457 0.000 0.821 69 A CB 0.744 19.626 19.000 -0.197 0.000 1.170 69 A HN 0.410 nan 8.150 nan 0.000 0.490 70 Y N 0.935 121.150 120.300 -0.142 0.000 2.314 70 Y HA 0.208 4.758 4.550 -0.000 0.000 0.294 70 Y C 1.418 177.243 175.900 -0.126 0.000 1.119 70 Y CA 1.291 59.307 58.100 -0.140 0.000 1.179 70 Y CB 0.381 38.728 38.460 -0.189 0.000 1.025 70 Y HN 0.559 nan 8.280 nan 0.000 0.541 71 S N -0.735 114.945 115.700 -0.033 0.000 2.441 71 S HA 0.281 4.751 4.470 -0.000 0.000 0.187 71 S C -2.616 171.921 174.600 -0.105 0.000 0.917 71 S CA -0.951 57.214 58.200 -0.058 0.000 1.078 71 S CB 0.419 63.597 63.200 -0.037 0.000 1.379 71 S HN -0.183 nan 8.310 nan 0.000 0.399 72 P HA -0.016 nan 4.420 nan 0.000 0.218 72 P C 1.438 178.563 177.300 -0.292 0.000 1.148 72 P CA 0.677 63.639 63.100 -0.230 0.000 0.822 72 P CB 0.172 31.721 31.700 -0.251 0.000 0.784 73 L N -0.964 120.107 121.223 -0.253 0.000 2.027 73 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 73 L C 2.134 178.897 176.870 -0.178 0.000 1.074 73 L CA 1.707 56.394 54.840 -0.255 0.000 0.745 73 L CB -0.945 40.881 42.059 -0.387 0.000 0.898 73 L HN 0.017 nan 8.230 nan 0.000 0.433 74 N N -0.404 118.205 118.700 -0.153 0.000 2.069 74 N HA -0.215 4.525 4.740 -0.000 0.000 0.191 74 N C 1.358 176.715 175.510 -0.254 0.000 1.031 74 N CA 1.361 54.333 53.050 -0.130 0.000 0.852 74 N CB -0.061 38.427 38.487 0.003 0.000 1.018 74 N HN 0.316 nan 8.380 nan 0.000 0.423 75 D N 0.807 121.046 120.400 -0.269 0.000 2.117 75 D HA -0.088 4.552 4.640 -0.000 0.000 0.197 75 D C 1.960 177.756 176.300 -0.841 0.000 0.987 75 D CA 0.825 54.416 54.000 -0.682 0.000 0.829 75 D CB -0.302 40.118 40.800 -0.633 0.000 0.961 75 D HN 0.258 nan 8.370 nan 0.000 0.460 76 A N 0.401 122.954 122.820 -0.445 0.000 1.902 76 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 76 A C 2.061 179.620 177.584 -0.042 0.000 1.181 76 A CA 1.874 53.761 52.037 -0.249 0.000 0.623 76 A CB -0.822 18.029 19.000 -0.248 0.000 0.818 76 A HN 0.261 nan 8.150 nan 0.000 0.443 77 H N -1.878 117.119 119.070 -0.123 0.000 2.357 77 H HA -0.070 4.486 4.556 -0.000 0.000 0.301 77 H C 1.655 176.953 175.328 -0.049 0.000 1.082 77 H CA 1.856 57.880 56.048 -0.039 0.000 1.342 77 H CB -0.407 29.349 29.762 -0.011 0.000 1.389 77 H HN 0.453 nan 8.280 nan 0.000 0.511 78 F N -0.351 119.389 119.950 -0.350 0.000 2.134 78 F HA -0.173 4.354 4.527 0.000 0.000 0.299 78 F C 1.710 177.480 175.800 -0.050 0.000 1.097 78 F CA 1.012 58.804 58.000 -0.347 0.000 1.264 78 F CB -0.318 38.284 39.000 -0.664 0.000 1.001 78 F HN 0.111 nan 8.300 nan 0.000 0.479 79 F N 0.591 120.578 119.950 0.063 0.000 2.134 79 F HA -0.024 4.502 4.527 -0.000 0.000 0.299 79 F C 2.715 178.478 175.800 -0.062 0.000 1.097 79 F CA 0.908 58.916 58.000 0.013 0.000 1.264 79 F CB -1.838 37.185 39.000 0.038 0.000 1.001 79 F HN 0.033 nan 8.300 nan 0.000 0.479 80 G N -0.180 108.703 108.800 0.139 0.000 2.418 80 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 80 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 80 G C 2.076 177.024 174.900 0.081 0.000 1.158 80 G CA 0.915 46.091 45.100 0.126 0.000 0.771 80 G HN 0.514 nan 8.290 nan 0.000 0.545 81 G N 0.431 109.149 108.800 -0.138 0.000 2.418 81 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 81 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 81 G C 1.790 176.586 174.900 -0.173 0.000 1.158 81 G CA 1.203 46.178 45.100 -0.209 0.000 0.771 81 G HN 0.317 nan 8.290 nan 0.000 0.545 82 V N 0.691 120.457 119.914 -0.246 0.000 2.287 82 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 82 V C 3.079 179.010 176.094 -0.271 0.000 1.053 82 V CA 1.655 63.811 62.300 -0.241 0.000 1.027 82 V CB -0.497 31.254 31.823 -0.120 0.000 0.646 82 V HN 0.262 nan 8.190 nan 0.000 0.447 83 V N -0.870 118.947 119.914 -0.162 0.000 2.332 83 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 83 V C 2.166 178.151 176.094 -0.183 0.000 1.055 83 V CA 2.199 64.382 62.300 -0.195 0.000 1.038 83 V CB -0.831 30.891 31.823 -0.170 0.000 0.651 83 V HN 0.445 nan 8.190 nan 0.000 0.450 84 F N 0.322 120.209 119.950 -0.105 0.000 2.186 84 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 84 F C 2.385 178.107 175.800 -0.129 0.000 1.090 84 F CA 1.648 59.609 58.000 -0.064 0.000 1.307 84 F CB -0.319 38.636 39.000 -0.075 0.000 1.019 84 F HN 0.011 nan 8.300 nan 0.000 0.489 85 K N -0.009 120.328 120.400 -0.105 0.000 2.057 85 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 85 K C 1.959 178.204 176.600 -0.591 0.000 1.049 85 K CA 1.304 57.432 56.287 -0.264 0.000 0.931 85 K CB -0.558 31.771 32.500 -0.285 0.000 0.714 85 K HN 0.133 nan 8.250 nan 0.000 0.440 86 L N 0.124 120.760 121.223 -0.978 0.000 1.990 86 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 86 L C 1.955 178.445 176.870 -0.634 0.000 1.072 86 L CA 1.825 55.906 54.840 -1.266 0.000 0.755 86 L CB -0.486 40.915 42.059 -1.097 0.000 0.889 86 L HN 0.182 nan 8.230 nan 0.000 0.432 87 Y N -0.821 119.338 120.300 -0.235 0.000 2.293 87 Y HA -0.170 4.380 4.550 0.000 0.000 0.291 87 Y C 2.797 178.751 175.900 0.089 0.000 1.137 87 Y CA 1.563 59.688 58.100 0.042 0.000 1.202 87 Y CB -0.305 38.106 38.460 -0.083 0.000 0.990 87 Y HN 0.185 nan 8.280 nan 0.000 0.537 88 R N 0.706 121.289 120.500 0.138 0.000 2.062 88 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 88 R C 1.616 177.977 176.300 0.102 0.000 1.136 88 R CA 2.087 58.268 56.100 0.134 0.000 0.948 88 R CB -0.591 29.773 30.300 0.107 0.000 0.845 88 R HN 0.185 nan 8.270 nan 0.000 0.430 89 D N -1.091 119.331 120.400 0.038 0.000 2.084 89 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 89 D C 1.474 177.887 176.300 0.187 0.000 0.990 89 D CA 1.205 55.276 54.000 0.117 0.000 0.826 89 D CB -0.259 40.660 40.800 0.198 0.000 0.971 89 D HN 0.305 nan 8.370 nan 0.000 0.453 90 W N -0.736 120.448 121.300 -0.193 0.000 2.658 90 W HA 0.176 4.836 4.660 -0.000 0.000 0.263 90 W C 1.018 177.013 176.519 -0.872 0.000 1.274 90 W CA 0.035 57.043 57.345 -0.561 0.000 1.343 90 W CB -0.616 28.342 29.460 -0.837 0.000 1.106 90 W HN -0.014 nan 8.180 nan 0.000 0.615 91 F N -0.772 119.339 119.950 0.270 0.000 2.798 91 F HA 0.417 4.943 4.527 -0.000 0.000 0.328 91 F C 1.777 177.689 175.800 0.186 0.000 1.098 91 F CA 0.005 58.132 58.000 0.212 0.000 1.172 91 F CB -0.252 38.867 39.000 0.198 0.000 1.072 91 F HN -0.091 nan 8.300 nan 0.000 0.555 92 G N 1.687 110.645 108.800 0.263 0.000 2.249 92 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.273 92 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.273 92 G C 0.212 175.246 174.900 0.225 0.000 1.036 92 G CA 0.924 46.148 45.100 0.206 0.000 0.824 92 G HN 0.484 nan 8.290 nan 0.000 0.504 93 T N -1.821 112.899 114.554 0.276 0.000 2.696 93 T HA 0.746 5.096 4.350 -0.000 0.000 0.291 93 T C -0.276 174.554 174.700 0.217 0.000 1.095 93 T CA 0.569 62.816 62.100 0.244 0.000 1.026 93 T CB 1.965 71.015 68.868 0.303 0.000 1.390 93 T HN 0.841 nan 8.240 nan 0.000 0.513 94 S N 0.336 116.124 115.700 0.146 0.000 2.566 94 S HA 0.639 5.109 4.470 -0.000 0.000 0.298 94 S C -1.759 172.764 174.600 -0.128 0.000 1.083 94 S CA -1.835 56.402 58.200 0.061 0.000 0.978 94 S CB 1.734 65.017 63.200 0.139 0.000 1.073 94 S HN 0.597 nan 8.310 nan 0.000 0.491 95 P HA 0.126 nan 4.420 nan 0.000 0.220 95 P C -0.219 176.935 177.300 -0.244 0.000 1.152 95 P CA 0.737 63.517 63.100 -0.533 0.000 0.812 95 P CB 0.150 31.366 31.700 -0.806 0.000 0.792 96 L N -2.399 118.701 121.223 -0.204 0.000 2.327 96 L HA 0.401 4.741 4.340 -0.000 0.000 0.258 96 L C 1.314 178.135 176.870 -0.082 0.000 1.024 96 L CA -0.589 54.157 54.840 -0.158 0.000 0.825 96 L CB 1.629 43.584 42.059 -0.173 0.000 1.386 96 L HN -0.404 nan 8.230 nan 0.000 0.417 97 T N -1.457 112.980 114.554 -0.196 0.000 3.081 97 T HA 0.144 4.494 4.350 -0.000 0.000 0.250 97 T C 0.063 174.777 174.700 0.023 0.000 1.100 97 T CA 0.174 62.240 62.100 -0.055 0.000 1.038 97 T CB -0.341 68.514 68.868 -0.023 0.000 0.962 97 T HN 0.663 nan 8.240 nan 0.000 0.516 98 H N -1.314 117.848 119.070 0.154 0.000 2.931 98 H HA 0.570 5.126 4.556 -0.000 0.000 0.331 98 H C -0.844 174.590 175.328 0.176 0.000 1.273 98 H CA -1.123 55.007 56.048 0.138 0.000 1.171 98 H CB 0.908 30.744 29.762 0.123 0.000 1.898 98 H HN -0.083 nan 8.280 nan 0.000 0.562 99 K N 0.502 121.085 120.400 0.305 0.000 2.258 99 K HA 0.198 4.518 4.320 -0.000 0.000 0.264 99 K C -0.463 176.317 176.600 0.300 0.000 1.007 99 K CA -0.565 55.808 56.287 0.144 0.000 0.941 99 K CB 0.742 33.222 32.500 -0.033 0.000 0.966 99 K HN 0.248 nan 8.250 nan 0.000 0.480 100 L N 2.727 124.071 121.223 0.201 0.000 2.295 100 L HA 0.322 4.662 4.340 -0.000 0.000 0.285 100 L C -1.570 175.373 176.870 0.121 0.000 1.035 100 L CA -0.224 54.821 54.840 0.341 0.000 0.806 100 L CB 0.588 42.935 42.059 0.481 0.000 1.214 100 L HN 0.397 nan 8.230 nan 0.000 0.426 101 Y N 5.503 125.974 120.300 0.285 0.000 2.335 101 Y HA 0.558 5.108 4.550 -0.000 0.000 0.338 101 Y C -0.113 175.948 175.900 0.268 0.000 0.977 101 Y CA -0.733 57.503 58.100 0.227 0.000 1.114 101 Y CB 1.767 40.320 38.460 0.155 0.000 1.182 101 Y HN 0.381 nan 8.280 nan 0.000 0.463 102 M N 4.719 124.562 119.600 0.405 0.000 2.047 102 M HA 0.292 4.772 4.480 -0.000 0.000 0.342 102 M C -0.939 175.597 176.300 0.394 0.000 1.058 102 M CA -0.618 54.949 55.300 0.444 0.000 0.991 102 M CB 0.929 33.771 32.600 0.403 0.000 1.474 102 M HN 0.529 nan 8.290 nan 0.000 0.419 103 K N 3.015 123.634 120.400 0.365 0.000 2.299 103 K HA 0.542 4.862 4.320 -0.000 0.000 0.268 103 K C -0.474 176.330 176.600 0.340 0.000 1.075 103 K CA -0.423 56.041 56.287 0.295 0.000 0.936 103 K CB 1.414 34.040 32.500 0.210 0.000 1.228 103 K HN 0.361 nan 8.250 nan 0.000 0.454 104 V N 2.884 122.937 119.914 0.231 0.000 2.743 104 V HA 0.098 4.218 4.120 -0.000 0.000 0.301 104 V C 0.638 176.752 176.094 0.033 0.000 1.057 104 V CA -0.612 61.711 62.300 0.038 0.000 1.006 104 V CB 0.773 32.429 31.823 -0.278 0.000 1.024 104 V HN 0.880 nan 8.190 nan 0.000 0.473 105 H N 0.108 119.286 119.070 0.179 0.000 2.770 105 H HA -0.210 4.346 4.556 -0.000 0.000 0.309 105 H C -0.430 174.999 175.328 0.169 0.000 1.206 105 H CA 0.603 56.727 56.048 0.127 0.000 1.147 105 H CB -1.650 28.148 29.762 0.060 0.000 1.422 105 H HN 0.723 nan 8.280 nan 0.000 0.420 106 Y N 1.528 121.943 120.300 0.192 0.000 2.377 106 Y HA 0.388 4.938 4.550 -0.000 0.000 0.330 106 Y C 1.321 177.308 175.900 0.146 0.000 1.108 106 Y CA 1.281 59.480 58.100 0.164 0.000 1.308 106 Y CB 0.529 39.094 38.460 0.175 0.000 1.216 106 Y HN 0.683 nan 8.280 nan 0.000 0.518 107 G N 3.160 111.598 108.800 -0.603 0.000 2.692 107 G HA2 0.016 3.976 3.960 -0.000 0.000 0.248 107 G HA3 0.016 3.976 3.960 -0.000 0.000 0.248 107 G C -0.781 174.048 174.900 -0.119 0.000 1.340 107 G CA -0.152 44.700 45.100 -0.413 0.000 0.896 107 G HN 1.240 nan 8.290 nan 0.000 0.570 108 R N -1.268 119.188 120.500 -0.074 0.000 2.288 108 R HA 0.799 5.139 4.340 -0.000 0.000 0.326 108 R C 0.899 177.207 176.300 0.013 0.000 0.959 108 R CA 0.885 56.973 56.100 -0.021 0.000 0.834 108 R CB 0.069 30.354 30.300 -0.026 0.000 1.157 108 R HN 2.357 nan 8.270 nan 0.000 0.470 109 S N 0.013 115.733 115.700 0.034 0.000 3.614 109 S HA -0.132 4.338 4.470 -0.000 0.000 0.360 109 S C 0.361 175.007 174.600 0.076 0.000 1.023 109 S CA 0.705 58.936 58.200 0.051 0.000 1.114 109 S CB -1.888 61.332 63.200 0.032 0.000 0.907 109 S HN 0.843 nan 8.310 nan 0.000 0.470 110 V N 1.970 121.946 119.914 0.103 0.000 2.508 110 V HA 0.090 4.210 4.120 -0.000 0.000 0.281 110 V C 1.115 177.285 176.094 0.127 0.000 1.041 110 V CA 0.147 62.534 62.300 0.145 0.000 1.016 110 V CB 1.059 33.028 31.823 0.243 0.000 0.984 110 V HN 0.387 nan 8.190 nan 0.000 0.478 111 E N 4.707 124.979 120.200 0.121 0.000 2.325 111 E HA 0.269 4.618 4.350 -0.000 0.000 0.295 111 E C -0.347 176.245 176.600 -0.014 0.000 1.461 111 E CA -0.087 56.391 56.400 0.130 0.000 1.698 111 E CB 0.170 30.011 29.700 0.235 0.000 1.496 111 E HN 0.604 nan 8.360 nan 0.000 0.474 112 N N 0.297 118.916 118.700 -0.135 0.000 3.185 112 N HA 0.451 5.191 4.740 -0.000 0.000 0.238 112 N C -2.017 173.194 175.510 -0.499 0.000 1.451 112 N CA -0.486 52.345 53.050 -0.364 0.000 0.888 112 N CB 1.851 40.127 38.487 -0.352 0.000 1.413 112 N HN 0.074 nan 8.380 nan 0.000 0.511 113 A N 1.209 123.615 122.820 -0.689 0.000 2.398 113 A HA 0.722 5.042 4.320 -0.000 0.000 0.301 113 A C -1.875 175.240 177.584 -0.781 0.000 1.041 113 A CA -0.376 51.300 52.037 -0.601 0.000 0.711 113 A CB 0.622 19.413 19.000 -0.347 0.000 1.240 113 A HN 0.480 nan 8.150 nan 0.000 0.420 114 Y N 0.489 120.674 120.300 -0.191 0.000 2.468 114 Y HA 0.648 5.198 4.550 -0.000 0.000 0.342 114 Y C -0.242 175.651 175.900 -0.011 0.000 1.021 114 Y CA -0.732 57.305 58.100 -0.106 0.000 1.079 114 Y CB 1.665 40.023 38.460 -0.171 0.000 1.226 114 Y HN 0.800 nan 8.280 nan 0.000 0.460 115 W N 4.929 126.229 121.300 0.000 0.000 2.739 115 W HA 0.294 4.954 4.660 -0.000 0.000 0.331 115 W C -1.093 175.424 176.519 -0.003 0.000 1.049 115 W CA -0.827 56.508 57.345 -0.017 0.000 1.234 115 W CB 2.116 31.590 29.460 0.024 0.000 1.404 115 W HN 0.818 nan 8.180 nan 0.000 0.477 116 D N 2.210 122.158 120.400 -0.754 0.000 2.500 116 D HA 0.246 4.886 4.640 -0.000 0.000 0.217 116 D C 1.287 177.036 176.300 -0.918 0.000 1.159 116 D CA 0.427 54.026 54.000 -0.668 0.000 0.828 116 D CB 0.551 41.115 40.800 -0.393 0.000 1.039 116 D HN 0.730 nan 8.370 nan 0.000 0.512 117 G N -0.982 106.721 108.800 -1.829 0.000 2.218 117 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 117 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 117 G C 1.032 175.560 174.900 -0.619 0.000 0.994 117 G CA 0.458 44.951 45.100 -1.013 0.000 0.637 117 G HN 0.367 nan 8.290 nan 0.000 0.505 118 T N -0.751 113.379 114.554 -0.707 0.000 3.177 118 T HA 0.636 4.986 4.350 -0.000 0.000 0.262 118 T C 0.707 175.484 174.700 0.128 0.000 0.959 118 T CA 1.418 63.466 62.100 -0.086 0.000 0.996 118 T CB 0.609 69.350 68.868 -0.212 0.000 1.185 118 T HN 1.474 nan 8.240 nan 0.000 0.486 119 A N 1.710 124.493 122.820 -0.061 0.000 2.374 119 A HA 0.821 5.141 4.320 -0.000 0.000 0.317 119 A C -0.858 176.861 177.584 0.225 0.000 1.094 119 A CA -0.625 51.522 52.037 0.183 0.000 0.765 119 A CB 1.003 20.035 19.000 0.053 0.000 1.268 119 A HN 0.194 nan 8.150 nan 0.000 0.438 120 M N 2.662 122.445 119.600 0.305 0.000 2.129 120 M HA 0.375 4.855 4.480 -0.000 0.000 0.348 120 M C -1.189 174.986 176.300 -0.208 0.000 1.116 120 M CA -0.005 55.325 55.300 0.051 0.000 1.022 120 M CB 0.640 33.156 32.600 -0.141 0.000 1.599 120 M HN 0.560 nan 8.290 nan 0.000 0.449 121 L N 4.566 125.617 121.223 -0.287 0.000 2.287 121 L HA 0.519 4.859 4.340 -0.000 0.000 0.287 121 L C -1.161 175.549 176.870 -0.266 0.000 1.022 121 L CA -0.379 54.339 54.840 -0.204 0.000 0.814 121 L CB 0.870 42.741 42.059 -0.314 0.000 1.217 121 L HN 0.499 nan 8.230 nan 0.000 0.420 122 F N 1.158 121.162 119.950 0.090 0.000 2.444 122 F HA 0.553 5.080 4.527 -0.000 0.000 0.342 122 F C 1.016 176.891 175.800 0.126 0.000 1.121 122 F CA -0.623 57.409 58.000 0.053 0.000 0.997 122 F CB 1.688 40.692 39.000 0.007 0.000 1.130 122 F HN 0.415 nan 8.300 nan 0.000 0.454 123 G N 1.180 110.142 108.800 0.270 0.000 2.562 123 G HA2 0.155 4.115 3.960 -0.000 0.000 0.275 123 G HA3 0.155 4.115 3.960 -0.000 0.000 0.275 123 G C 0.126 175.136 174.900 0.184 0.000 1.196 123 G CA -0.500 44.752 45.100 0.253 0.000 0.908 123 G HN 0.612 nan 8.290 nan 0.000 0.524 124 D N -0.121 120.379 120.400 0.166 0.000 2.340 124 D HA 0.217 4.857 4.640 -0.000 0.000 0.220 124 D C 1.726 178.094 176.300 0.113 0.000 1.039 124 D CA 1.162 55.247 54.000 0.142 0.000 0.866 124 D CB 0.137 41.025 40.800 0.146 0.000 0.913 124 D HN 0.858 nan 8.370 nan 0.000 0.523 125 G N 0.373 109.241 108.800 0.114 0.000 2.752 125 G HA2 0.025 3.984 3.960 -0.000 0.000 0.234 125 G HA3 0.025 3.984 3.960 -0.000 0.000 0.234 125 G C 0.271 175.221 174.900 0.084 0.000 1.367 125 G CA 0.093 45.269 45.100 0.127 0.000 0.879 125 G HN 0.601 nan 8.290 nan 0.000 0.563 126 A N -3.572 119.284 122.820 0.061 0.000 1.568 126 A HA 0.745 5.065 4.320 -0.000 0.000 0.147 126 A C 1.982 179.538 177.584 -0.046 0.000 1.552 126 A CA 1.376 53.420 52.037 0.011 0.000 2.807 126 A CB -0.729 18.286 19.000 0.025 0.000 2.976 126 A HN 2.390 nan 8.150 nan 0.000 1.316 127 T N -2.667 111.856 114.554 -0.052 0.000 3.031 127 T HA 0.283 4.633 4.350 -0.000 0.000 0.254 127 T C 2.039 176.635 174.700 -0.172 0.000 1.060 127 T CA 2.447 64.483 62.100 -0.106 0.000 1.135 127 T CB -0.267 68.555 68.868 -0.077 0.000 0.896 127 T HN 1.062 nan 8.240 nan 0.000 0.472 128 M N 0.405 119.901 119.600 -0.173 0.000 2.287 128 M HA 0.543 5.023 4.480 -0.000 0.000 0.266 128 M C 0.606 176.583 176.300 -0.538 0.000 1.079 128 M CA 0.755 55.837 55.300 -0.362 0.000 1.146 128 M CB -0.963 31.395 32.600 -0.403 0.000 1.374 128 M HN 0.343 nan 8.290 nan 0.000 0.435 129 F N -2.106 117.762 119.950 -0.137 0.000 2.577 129 F HA 0.708 5.235 4.527 -0.000 0.000 0.318 129 F C -0.396 175.303 175.800 -0.168 0.000 1.065 129 F CA -1.973 55.950 58.000 -0.128 0.000 0.929 129 F CB 1.084 40.068 39.000 -0.026 0.000 1.237 129 F HN 0.242 nan 8.300 nan 0.000 0.468 130 Y N 1.305 121.719 120.300 0.189 0.000 2.260 130 Y HA 0.303 4.853 4.550 -0.000 0.000 0.339 130 Y C -1.935 174.010 175.900 0.075 0.000 1.317 130 Y CA -2.090 56.051 58.100 0.068 0.000 1.514 130 Y CB -0.073 38.396 38.460 0.015 0.000 1.382 130 Y HN 0.262 nan 8.280 nan 0.000 0.581 131 P HA -0.073 nan 4.420 nan 0.000 0.260 131 P C -0.301 177.046 177.300 0.078 0.000 1.172 131 P CA 0.548 63.710 63.100 0.102 0.000 0.760 131 P CB 0.274 32.004 31.700 0.049 0.000 0.773 132 L N 3.680 124.946 121.223 0.072 0.000 2.798 132 L HA -0.015 4.325 4.340 -0.000 0.000 0.254 132 L C 0.477 177.415 176.870 0.113 0.000 1.176 132 L CA 0.531 55.413 54.840 0.070 0.000 0.991 132 L CB -0.562 41.481 42.059 -0.026 0.000 1.225 132 L HN 0.138 nan 8.230 nan 0.000 0.420 133 V N -0.558 119.295 119.914 -0.101 0.000 2.313 133 V HA 0.209 4.329 4.120 -0.000 0.000 0.252 133 V C 0.561 176.721 176.094 0.110 0.000 1.112 133 V CA -0.021 62.104 62.300 -0.292 0.000 0.984 133 V CB 0.465 31.985 31.823 -0.505 0.000 1.157 133 V HN 0.326 nan 8.190 nan 0.000 0.493 134 S N 3.579 119.369 115.700 0.150 0.000 2.500 134 S HA 0.501 4.971 4.470 -0.000 0.000 0.301 134 S C 0.507 175.044 174.600 -0.106 0.000 1.092 134 S CA -0.683 57.571 58.200 0.090 0.000 1.030 134 S CB 1.727 64.955 63.200 0.047 0.000 1.031 134 S HN 0.560 nan 8.310 nan 0.000 0.483 135 L N 4.419 125.269 121.223 -0.622 0.000 2.017 135 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 135 L C 2.030 178.675 176.870 -0.374 0.000 1.073 135 L CA 2.691 57.005 54.840 -0.876 0.000 0.745 135 L CB -0.835 40.484 42.059 -1.233 0.000 0.894 135 L HN 0.900 nan 8.230 nan 0.000 0.432 136 D N -1.413 118.827 120.400 -0.265 0.000 2.219 136 D HA -0.154 4.486 4.640 -0.000 0.000 0.205 136 D C 1.947 178.181 176.300 -0.111 0.000 0.970 136 D CA 1.454 55.344 54.000 -0.183 0.000 0.851 136 D CB -0.836 39.878 40.800 -0.143 0.000 0.943 136 D HN 0.279 nan 8.370 nan 0.000 0.488 137 V N 0.942 120.810 119.914 -0.076 0.000 2.379 137 V HA -0.090 4.030 4.120 -0.000 0.000 0.245 137 V C 2.773 178.863 176.094 -0.008 0.000 1.044 137 V CA 1.569 63.839 62.300 -0.050 0.000 1.036 137 V CB -0.831 30.979 31.823 -0.023 0.000 0.664 137 V HN 0.386 nan 8.190 nan 0.000 0.453 138 A N 0.189 123.034 122.820 0.043 0.000 1.877 138 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 138 A C 2.397 179.930 177.584 -0.086 0.000 1.186 138 A CA 2.192 54.271 52.037 0.070 0.000 0.620 138 A CB -0.829 18.293 19.000 0.203 0.000 0.822 138 A HN 0.565 nan 8.150 nan 0.000 0.443 139 A N -1.162 121.584 122.820 -0.123 0.000 1.969 139 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 139 A C 1.933 179.401 177.584 -0.193 0.000 1.169 139 A CA 1.930 53.859 52.037 -0.179 0.000 0.635 139 A CB -0.853 18.008 19.000 -0.233 0.000 0.810 139 A HN 0.836 nan 8.150 nan 0.000 0.445 140 H N -0.286 118.627 119.070 -0.261 0.000 2.267 140 H HA -0.130 4.426 4.556 -0.000 0.000 0.297 140 H C 2.036 177.141 175.328 -0.371 0.000 1.080 140 H CA 1.947 57.823 56.048 -0.288 0.000 1.278 140 H CB 0.074 29.713 29.762 -0.205 0.000 1.365 140 H HN 0.358 nan 8.280 nan 0.000 0.489 141 E N 0.220 120.360 120.200 -0.101 0.000 2.051 141 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 141 E C 2.610 178.653 176.600 -0.929 0.000 0.991 141 E CA 1.131 57.299 56.400 -0.387 0.000 0.799 141 E CB -0.488 28.962 29.700 -0.417 0.000 0.748 141 E HN 0.395 nan 8.360 nan 0.000 0.449 142 V N 1.409 120.820 119.914 -0.838 0.000 2.490 142 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 142 V C 2.183 178.072 176.094 -0.342 0.000 1.061 142 V CA 1.651 63.497 62.300 -0.758 0.000 1.064 142 V CB -0.462 31.083 31.823 -0.464 0.000 0.670 142 V HN 0.154 nan 8.190 nan 0.000 0.461 143 S N -1.533 114.022 115.700 -0.241 0.000 2.515 143 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 143 S C 1.784 176.445 174.600 0.101 0.000 0.987 143 S CA 0.446 58.638 58.200 -0.014 0.000 0.936 143 S CB -0.391 62.821 63.200 0.021 0.000 0.766 143 S HN 0.638 nan 8.310 nan 0.000 0.528 144 H N 0.925 120.000 119.070 0.008 0.000 2.428 144 H HA 0.043 4.599 4.556 -0.000 0.000 0.296 144 H C 2.425 177.835 175.328 0.137 0.000 1.062 144 H CA 1.106 57.210 56.048 0.093 0.000 1.350 144 H CB -0.625 29.194 29.762 0.095 0.000 1.403 144 H HN 0.470 nan 8.280 nan 0.000 0.533 145 G N -0.096 108.874 108.800 0.282 0.000 2.408 145 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 145 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 145 G C 1.676 176.620 174.900 0.074 0.000 1.150 145 G CA 0.402 45.636 45.100 0.223 0.000 0.776 145 G HN 0.368 nan 8.290 nan 0.000 0.542 146 F N 2.079 121.971 119.950 -0.097 0.000 2.113 146 F HA -0.043 4.484 4.527 -0.000 0.000 0.297 146 F C 2.806 178.531 175.800 -0.124 0.000 1.103 146 F CA 2.047 59.934 58.000 -0.188 0.000 1.248 146 F CB -0.456 38.366 39.000 -0.295 0.000 0.999 146 F HN 0.090 nan 8.300 nan 0.000 0.475 147 T N 0.306 114.841 114.554 -0.032 0.000 2.746 147 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 147 T C 1.911 176.525 174.700 -0.144 0.000 1.039 147 T CA 1.452 63.467 62.100 -0.141 0.000 1.142 147 T CB -0.430 68.479 68.868 0.068 0.000 0.866 147 T HN 0.366 nan 8.240 nan 0.000 0.444 148 E N 1.044 121.211 120.200 -0.055 0.000 2.160 148 E HA -0.187 4.162 4.350 -0.000 0.000 0.195 148 E C 1.863 178.393 176.600 -0.117 0.000 0.991 148 E CA 1.147 57.517 56.400 -0.050 0.000 0.810 148 E CB -0.062 29.646 29.700 0.014 0.000 0.742 148 E HN 0.408 nan 8.360 nan 0.000 0.466 149 Q N -0.034 119.648 119.800 -0.197 0.000 2.424 149 Q HA 0.098 4.438 4.340 -0.000 0.000 0.204 149 Q C 0.952 176.770 176.000 -0.303 0.000 0.933 149 Q CA 0.215 55.883 55.803 -0.224 0.000 0.929 149 Q CB 0.344 28.945 28.738 -0.228 0.000 1.037 149 Q HN 0.330 nan 8.270 nan 0.000 0.511 150 N N -0.431 118.023 118.700 -0.411 0.000 1.968 150 N HA 0.007 4.747 4.740 -0.000 0.000 0.151 150 N C 1.543 176.906 175.510 -0.245 0.000 1.344 150 N CA 0.845 53.642 53.050 -0.421 0.000 1.057 150 N CB -0.318 37.731 38.487 -0.730 0.000 1.232 150 N HN 0.049 nan 8.380 nan 0.000 0.355 151 S N 0.038 115.626 115.700 -0.187 0.000 2.400 151 S HA -0.038 4.432 4.470 -0.000 0.000 0.232 151 S C 1.439 176.023 174.600 -0.026 0.000 1.025 151 S CA 1.430 59.610 58.200 -0.033 0.000 0.993 151 S CB -0.779 62.509 63.200 0.147 0.000 0.808 151 S HN 0.816 nan 8.310 nan 0.000 0.478 152 G N 1.263 110.033 108.800 -0.050 0.000 2.198 152 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.257 152 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.257 152 G C -0.090 174.809 174.900 -0.001 0.000 1.042 152 G CA 0.153 45.235 45.100 -0.030 0.000 0.791 152 G HN 0.612 nan 8.290 nan 0.000 0.502 153 L N 0.363 121.596 121.223 0.017 0.000 2.667 153 L HA 0.089 4.428 4.340 -0.000 0.000 0.278 153 L C 1.723 178.607 176.870 0.024 0.000 1.217 153 L CA 0.160 55.000 54.840 0.001 0.000 0.935 153 L CB 0.063 42.118 42.059 -0.007 0.000 1.193 153 L HN 0.467 nan 8.230 nan 0.000 0.493 154 I N 1.088 121.657 120.570 -0.000 0.000 2.754 154 I HA -0.078 4.092 4.170 -0.000 0.000 0.285 154 I C 0.222 176.383 176.117 0.072 0.000 1.166 154 I CA 0.021 61.338 61.300 0.028 0.000 1.417 154 I CB 0.058 38.055 38.000 -0.004 0.000 1.382 154 I HN 0.349 nan 8.210 nan 0.000 0.588 155 Y N 6.275 126.542 120.300 -0.055 0.000 3.040 155 Y HA 0.333 4.883 4.550 -0.000 0.000 0.392 155 Y C 0.378 176.246 175.900 -0.054 0.000 1.105 155 Y CA -0.138 57.926 58.100 -0.060 0.000 1.950 155 Y CB -0.541 37.878 38.460 -0.068 0.000 2.014 155 Y HN 0.727 nan 8.280 nan 0.000 0.433 156 R N -0.213 120.224 120.500 -0.104 0.000 2.692 156 R HA 0.592 4.932 4.340 -0.000 0.000 0.269 156 R C 0.245 176.471 176.300 -0.122 0.000 1.030 156 R CA -0.144 55.885 56.100 -0.119 0.000 0.882 156 R CB 0.620 30.891 30.300 -0.048 0.000 1.250 156 R HN 0.431 nan 8.270 nan 0.000 0.465 157 G N 1.874 110.619 108.800 -0.092 0.000 2.575 157 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.267 157 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.267 157 G C 0.389 175.203 174.900 -0.144 0.000 1.264 157 G CA 0.527 45.596 45.100 -0.052 0.000 0.935 157 G HN 0.726 nan 8.290 nan 0.000 0.568 158 Q N 0.067 119.651 119.800 -0.360 0.000 2.119 158 Q HA -0.052 4.288 4.340 -0.000 0.000 0.201 158 Q C 3.128 178.844 176.000 -0.473 0.000 0.972 158 Q CA 2.184 57.580 55.803 -0.679 0.000 0.847 158 Q CB -0.229 27.796 28.738 -1.189 0.000 0.903 158 Q HN 0.810 nan 8.270 nan 0.000 0.433 159 S N 0.034 115.521 115.700 -0.355 0.000 2.399 159 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 159 S C 2.020 176.494 174.600 -0.210 0.000 1.022 159 S CA 1.007 59.031 58.200 -0.294 0.000 0.983 159 S CB -0.656 62.415 63.200 -0.215 0.000 0.803 159 S HN 0.450 nan 8.310 nan 0.000 0.480 160 G N 1.620 110.302 108.800 -0.195 0.000 2.421 160 G HA2 0.095 4.055 3.960 -0.000 0.000 0.216 160 G HA3 0.095 4.055 3.960 -0.000 0.000 0.216 160 G C 1.452 176.221 174.900 -0.217 0.000 1.171 160 G CA 0.600 45.562 45.100 -0.230 0.000 0.775 160 G HN 0.642 nan 8.290 nan 0.000 0.543 161 G N 0.690 109.391 108.800 -0.165 0.000 2.418 161 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 161 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 161 G C 1.897 176.770 174.900 -0.045 0.000 1.158 161 G CA 0.960 46.026 45.100 -0.056 0.000 0.771 161 G HN 0.420 nan 8.290 nan 0.000 0.545 162 M N 0.472 119.970 119.600 -0.170 0.000 2.229 162 M HA -0.038 4.442 4.480 -0.000 0.000 0.264 162 M C 2.406 178.695 176.300 -0.019 0.000 1.063 162 M CA 0.961 56.090 55.300 -0.285 0.000 1.114 162 M CB -0.254 31.968 32.600 -0.630 0.000 1.387 162 M HN 0.225 nan 8.290 nan 0.000 0.420 163 N N 0.546 119.262 118.700 0.026 0.000 2.106 163 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 163 N C 1.561 177.242 175.510 0.285 0.000 1.029 163 N CA 1.415 54.594 53.050 0.214 0.000 0.848 163 N CB -0.056 38.584 38.487 0.255 0.000 1.007 163 N HN 0.239 nan 8.380 nan 0.000 0.423 164 E N 0.698 121.026 120.200 0.213 0.000 2.077 164 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 164 E C 1.825 178.476 176.600 0.084 0.000 0.989 164 E CA 0.971 57.484 56.400 0.188 0.000 0.800 164 E CB -0.391 29.344 29.700 0.058 0.000 0.746 164 E HN 0.459 nan 8.360 nan 0.000 0.452 165 A N 0.674 123.557 122.820 0.105 0.000 1.902 165 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 165 A C 2.100 179.704 177.584 0.033 0.000 1.181 165 A CA 1.280 53.373 52.037 0.092 0.000 0.623 165 A CB -0.865 18.245 19.000 0.183 0.000 0.818 165 A HN 0.310 nan 8.150 nan 0.000 0.443 166 F N 1.177 121.161 119.950 0.057 0.000 2.126 166 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 166 F C 2.542 178.305 175.800 -0.063 0.000 1.096 166 F CA 1.927 59.992 58.000 0.109 0.000 1.255 166 F CB -0.367 38.823 39.000 0.317 0.000 0.997 166 F HN 0.189 nan 8.300 nan 0.000 0.479 167 S N -0.013 115.552 115.700 -0.225 0.000 2.382 167 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 167 S C 1.582 175.846 174.600 -0.560 0.000 1.027 167 S CA 1.373 59.186 58.200 -0.646 0.000 0.991 167 S CB -0.402 61.942 63.200 -1.428 0.000 0.823 167 S HN 0.448 nan 8.310 nan 0.000 0.469 168 D N 1.122 121.347 120.400 -0.292 0.000 2.178 168 D HA 0.012 4.652 4.640 -0.000 0.000 0.202 168 D C 1.831 177.906 176.300 -0.376 0.000 0.974 168 D CA 0.840 54.770 54.000 -0.115 0.000 0.841 168 D CB -0.213 40.583 40.800 -0.006 0.000 0.953 168 D HN 0.396 nan 8.370 nan 0.000 0.478 169 M N 0.434 119.663 119.600 -0.618 0.000 2.117 169 M HA -0.110 4.370 4.480 -0.000 0.000 0.262 169 M C 2.310 177.990 176.300 -1.033 0.000 1.065 169 M CA 1.338 55.991 55.300 -1.079 0.000 1.114 169 M CB -0.168 31.692 32.600 -1.234 0.000 1.361 169 M HN -0.046 nan 8.290 nan 0.000 0.408 170 A N 0.571 122.810 122.820 -0.968 0.000 1.972 170 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 170 A C 2.341 179.495 177.584 -0.717 0.000 1.169 170 A CA 1.874 53.264 52.037 -1.077 0.000 0.635 170 A CB -1.480 17.163 19.000 -0.596 0.000 0.810 170 A HN 0.560 nan 8.150 nan 0.000 0.446 171 G N -0.592 107.920 108.800 -0.479 0.000 2.418 171 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 171 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 171 G C 1.419 176.127 174.900 -0.320 0.000 1.158 171 G CA 0.947 45.855 45.100 -0.320 0.000 0.771 171 G HN 0.465 nan 8.290 nan 0.000 0.545 172 E N 0.806 120.799 120.200 -0.345 0.000 2.107 172 E HA 0.007 4.356 4.350 -0.000 0.000 0.191 172 E C 2.891 179.348 176.600 -0.239 0.000 0.982 172 E CA 0.915 57.150 56.400 -0.276 0.000 0.809 172 E CB -0.411 29.149 29.700 -0.232 0.000 0.756 172 E HN 0.361 nan 8.360 nan 0.000 0.459 173 A N 1.365 123.947 122.820 -0.397 0.000 1.930 173 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 173 A C 2.387 179.855 177.584 -0.192 0.000 1.175 173 A CA 1.743 53.617 52.037 -0.271 0.000 0.627 173 A CB -0.422 18.067 19.000 -0.852 0.000 0.815 173 A HN 0.248 nan 8.150 nan 0.000 0.443 174 A N -0.485 122.123 122.820 -0.353 0.000 1.930 174 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 174 A C 1.986 179.486 177.584 -0.141 0.000 1.175 174 A CA 1.698 53.560 52.037 -0.292 0.000 0.627 174 A CB -0.447 18.357 19.000 -0.328 0.000 0.815 174 A HN 0.636 nan 8.150 nan 0.000 0.443 175 E N -1.422 118.694 120.200 -0.141 0.000 2.072 175 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 175 E C 1.719 178.334 176.600 0.024 0.000 0.985 175 E CA 1.174 57.513 56.400 -0.101 0.000 0.801 175 E CB -0.216 29.407 29.700 -0.127 0.000 0.750 175 E HN 0.609 nan 8.360 nan 0.000 0.452 176 F N 0.114 120.025 119.950 -0.065 0.000 2.134 176 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 176 F C 2.075 177.931 175.800 0.093 0.000 1.097 176 F CA 1.521 59.535 58.000 0.022 0.000 1.264 176 F CB -0.468 38.583 39.000 0.085 0.000 1.001 176 F HN 0.117 nan 8.300 nan 0.000 0.479 177 Y N 0.227 120.570 120.300 0.072 0.000 2.128 177 Y HA -0.308 4.242 4.550 -0.000 0.000 0.284 177 Y C 2.601 178.443 175.900 -0.097 0.000 1.154 177 Y CA 2.422 60.485 58.100 -0.062 0.000 1.149 177 Y CB -0.483 37.764 38.460 -0.354 0.000 0.976 177 Y HN 0.214 nan 8.280 nan 0.000 0.505 178 M N -0.311 119.334 119.600 0.074 0.000 2.123 178 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 178 M C 1.799 178.093 176.300 -0.009 0.000 1.069 178 M CA 1.942 57.271 55.300 0.048 0.000 1.133 178 M CB -0.035 32.589 32.600 0.039 0.000 1.356 178 M HN 0.185 nan 8.290 nan 0.000 0.415 179 R N -0.770 119.703 120.500 -0.046 0.000 2.290 179 R HA 0.222 4.562 4.340 -0.000 0.000 0.197 179 R C 1.247 177.486 176.300 -0.101 0.000 0.913 179 R CA 0.589 56.688 56.100 -0.002 0.000 1.040 179 R CB 0.310 30.608 30.300 -0.003 0.000 0.992 179 R HN 0.676 nan 8.270 nan 0.000 0.500 180 G N 0.150 108.782 108.800 -0.280 0.000 2.179 180 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 180 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 180 G C 0.060 174.731 174.900 -0.383 0.000 0.977 180 G CA 0.669 45.484 45.100 -0.476 0.000 0.641 180 G HN 0.643 nan 8.290 nan 0.000 0.533 181 K N -0.705 119.636 120.400 -0.099 0.000 2.568 181 K HA 0.808 5.128 4.320 -0.000 0.000 0.273 181 K C -0.642 176.042 176.600 0.140 0.000 0.951 181 K CA 0.043 56.416 56.287 0.143 0.000 0.854 181 K CB 0.983 33.523 32.500 0.067 0.000 1.424 181 K HN 1.631 nan 8.250 nan 0.000 0.427 182 N N -1.228 117.525 118.700 0.089 0.000 2.416 182 N HA 0.542 5.282 4.740 -0.000 0.000 0.276 182 N C -0.334 175.070 175.510 -0.177 0.000 1.261 182 N CA -0.324 52.666 53.050 -0.100 0.000 0.790 182 N CB 2.308 40.666 38.487 -0.215 0.000 1.554 182 N HN 0.514 nan 8.380 nan 0.000 0.481 183 D N -0.357 119.947 120.400 -0.160 0.000 2.398 183 D HA 0.106 4.746 4.640 -0.000 0.000 0.210 183 D C -0.369 176.022 176.300 0.151 0.000 1.094 183 D CA -0.433 53.553 54.000 -0.024 0.000 0.839 183 D CB -0.506 40.236 40.800 -0.097 0.000 0.963 183 D HN 0.548 nan 8.370 nan 0.000 0.506 184 F N -0.253 119.749 119.950 0.085 0.000 3.057 184 F HA -0.219 4.308 4.527 -0.000 0.000 0.287 184 F C -0.445 175.383 175.800 0.047 0.000 0.834 184 F CA 0.347 58.425 58.000 0.130 0.000 1.147 184 F CB -1.918 37.251 39.000 0.281 0.000 1.245 184 F HN 0.088 nan 8.300 nan 0.000 0.509 185 L N 1.263 122.535 121.223 0.082 0.000 2.356 185 L HA 0.533 4.873 4.340 -0.000 0.000 0.277 185 L C 0.102 176.960 176.870 -0.020 0.000 0.996 185 L CA -0.956 53.883 54.840 -0.003 0.000 0.822 185 L CB 1.720 43.771 42.059 -0.013 0.000 1.256 185 L HN -0.121 nan 8.230 nan 0.000 0.413 186 I N 2.913 123.441 120.570 -0.069 0.000 2.342 186 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 186 I C 1.224 177.328 176.117 -0.023 0.000 1.010 186 I CA 0.357 61.630 61.300 -0.045 0.000 1.308 186 I CB 0.883 38.856 38.000 -0.045 0.000 1.400 186 I HN 0.934 nan 8.210 nan 0.000 0.488 187 G N 5.678 114.490 108.800 0.021 0.000 2.148 187 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.254 187 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.254 187 G C 0.821 175.801 174.900 0.133 0.000 0.981 187 G CA 0.688 45.832 45.100 0.072 0.000 0.670 187 G HN 0.720 nan 8.290 nan 0.000 0.528 188 Y N 1.406 121.714 120.300 0.013 0.000 2.224 188 Y HA -0.078 4.472 4.550 -0.000 0.000 0.289 188 Y C 2.252 178.205 175.900 0.089 0.000 1.146 188 Y CA 2.323 60.449 58.100 0.042 0.000 1.182 188 Y CB 0.034 38.511 38.460 0.028 0.000 0.983 188 Y HN 0.296 nan 8.280 nan 0.000 0.524 189 D N 0.498 120.977 120.400 0.132 0.000 2.178 189 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 189 D C 1.810 178.136 176.300 0.043 0.000 0.980 189 D CA 2.073 56.108 54.000 0.060 0.000 0.842 189 D CB -0.330 40.544 40.800 0.123 0.000 0.948 189 D HN 0.733 nan 8.370 nan 0.000 0.472 190 I N -3.079 117.580 120.570 0.148 0.000 4.082 190 I HA 0.220 4.390 4.170 -0.000 0.000 0.337 190 I C 0.572 176.958 176.117 0.447 0.000 1.352 190 I CA -0.457 61.036 61.300 0.322 0.000 1.097 190 I CB 0.245 38.403 38.000 0.264 0.000 1.048 190 I HN -0.313 nan 8.210 nan 0.000 0.393 191 K N 3.467 124.008 120.400 0.233 0.000 2.276 191 K HA 0.297 4.617 4.320 -0.000 0.000 0.285 191 K C -0.297 176.275 176.600 -0.047 0.000 1.062 191 K CA -0.449 55.855 56.287 0.028 0.000 0.918 191 K CB 0.832 33.305 32.500 -0.045 0.000 1.055 191 K HN 0.150 nan 8.250 nan 0.000 0.477 192 K N 2.242 122.512 120.400 -0.217 0.000 2.436 192 K HA 0.142 4.462 4.320 -0.000 0.000 0.275 192 K C 0.480 176.998 176.600 -0.137 0.000 0.999 192 K CA 0.695 56.829 56.287 -0.256 0.000 0.980 192 K CB 0.650 32.872 32.500 -0.462 0.000 0.919 192 K HN 0.954 nan 8.250 nan 0.000 0.484 193 G N 0.707 109.472 108.800 -0.060 0.000 2.587 193 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.212 193 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.212 193 G C 0.601 175.489 174.900 -0.019 0.000 1.327 193 G CA -0.018 45.060 45.100 -0.036 0.000 0.898 193 G HN 0.596 nan 8.290 nan 0.000 0.551 194 S N -0.558 115.156 115.700 0.023 0.000 2.446 194 S HA 0.432 4.902 4.470 -0.000 0.000 0.225 194 S C 1.638 176.337 174.600 0.165 0.000 1.016 194 S CA 1.506 59.761 58.200 0.092 0.000 0.943 194 S CB -0.058 63.202 63.200 0.099 0.000 0.786 194 S HN 2.019 nan 8.310 nan 0.000 0.508 195 G N 0.905 109.785 108.800 0.132 0.000 2.543 195 G HA2 0.720 4.680 3.960 -0.000 0.000 0.267 195 G HA3 0.720 4.680 3.960 -0.000 0.000 0.267 195 G C -0.411 174.618 174.900 0.215 0.000 1.406 195 G CA -0.419 44.834 45.100 0.256 0.000 1.048 195 G HN 0.790 nan 8.290 nan 0.000 0.548 196 A N -2.206 120.719 122.820 0.174 0.000 2.564 196 A HA 0.658 4.978 4.320 -0.000 0.000 0.288 196 A C 0.813 178.333 177.584 -0.107 0.000 1.164 196 A CA -0.644 51.386 52.037 -0.012 0.000 0.712 196 A CB 0.617 19.515 19.000 -0.170 0.000 1.303 196 A HN 0.508 nan 8.150 nan 0.000 0.418 197 L N -0.685 120.490 121.223 -0.080 0.000 2.068 197 L HA 0.150 4.490 4.340 -0.000 0.000 0.204 197 L C 1.127 177.936 176.870 -0.101 0.000 1.076 197 L CA 1.101 55.931 54.840 -0.015 0.000 0.753 197 L CB -0.157 41.923 42.059 0.035 0.000 0.910 197 L HN 0.628 nan 8.230 nan 0.000 0.439 198 R N -1.790 118.561 120.500 -0.247 0.000 2.808 198 R HA 0.464 4.804 4.340 -0.000 0.000 0.272 198 R C -1.814 174.194 176.300 -0.486 0.000 0.995 198 R CA -0.703 55.272 56.100 -0.208 0.000 0.917 198 R CB 2.003 32.300 30.300 -0.005 0.000 1.217 198 R HN -0.199 nan 8.270 nan 0.000 0.471 199 Y N 1.244 121.594 120.300 0.083 0.000 2.341 199 Y HA 0.322 4.872 4.550 -0.000 0.000 0.338 199 Y C 1.087 177.002 175.900 0.026 0.000 0.965 199 Y CA -0.681 57.448 58.100 0.049 0.000 1.108 199 Y CB 1.833 40.302 38.460 0.015 0.000 1.180 199 Y HN 0.425 nan 8.280 nan 0.000 0.458 200 M N 1.161 120.834 119.600 0.122 0.000 2.435 200 M HA -0.080 4.400 4.480 -0.000 0.000 0.265 200 M C 1.440 177.639 176.300 -0.169 0.000 1.104 200 M CA 0.791 56.144 55.300 0.088 0.000 1.140 200 M CB 0.042 32.812 32.600 0.283 0.000 1.372 200 M HN 0.768 nan 8.290 nan 0.000 0.456 201 D N 0.340 120.447 120.400 -0.489 0.000 2.117 201 D HA -0.196 4.443 4.640 -0.000 0.000 0.198 201 D C 0.965 177.042 176.300 -0.373 0.000 0.982 201 D CA 1.149 54.570 54.000 -0.966 0.000 0.828 201 D CB -0.041 40.151 40.800 -1.013 0.000 0.967 201 D HN 0.363 nan 8.370 nan 0.000 0.464 202 Q N 0.033 119.737 119.800 -0.160 0.000 3.147 202 Q HA 0.221 4.561 4.340 -0.000 0.000 0.224 202 Q C -2.435 173.578 176.000 0.022 0.000 0.901 202 Q CA -1.585 54.175 55.803 -0.073 0.000 0.729 202 Q CB 2.243 30.924 28.738 -0.095 0.000 1.363 202 Q HN -0.182 nan 8.270 nan 0.000 0.467 203 P HA -0.208 nan 4.420 nan 0.000 0.216 203 P C 1.200 178.585 177.300 0.141 0.000 1.150 203 P CA 1.771 64.956 63.100 0.142 0.000 0.843 203 P CB 0.223 32.002 31.700 0.130 0.000 0.787 204 S N -0.718 115.028 115.700 0.076 0.000 2.537 204 S HA -0.151 4.319 4.470 -0.000 0.000 0.240 204 S C 1.948 176.554 174.600 0.010 0.000 0.981 204 S CA 0.522 58.752 58.200 0.050 0.000 0.948 204 S CB -0.971 62.245 63.200 0.027 0.000 0.759 204 S HN 0.076 nan 8.310 nan 0.000 0.531 205 R N 1.812 122.289 120.500 -0.039 0.000 2.241 205 R HA -0.132 4.208 4.340 -0.000 0.000 0.224 205 R C 1.036 177.268 176.300 -0.113 0.000 1.101 205 R CA 1.623 57.606 56.100 -0.195 0.000 0.995 205 R CB -0.336 29.656 30.300 -0.513 0.000 0.870 205 R HN 0.701 nan 8.270 nan 0.000 0.463 206 D N -1.867 118.601 120.400 0.114 0.000 2.340 206 D HA 0.060 4.699 4.640 -0.000 0.000 0.220 206 D C 1.100 177.453 176.300 0.088 0.000 1.039 206 D CA 0.774 54.899 54.000 0.208 0.000 0.866 206 D CB 0.292 41.300 40.800 0.347 0.000 0.913 206 D HN 0.271 nan 8.370 nan 0.000 0.523 207 G N 0.564 109.382 108.800 0.030 0.000 2.199 207 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.254 207 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.254 207 G C 1.344 176.214 174.900 -0.049 0.000 0.982 207 G CA 0.376 45.471 45.100 -0.009 0.000 0.632 207 G HN 0.474 nan 8.290 nan 0.000 0.529 208 R N -0.423 120.018 120.500 -0.098 0.000 2.561 208 R HA 0.268 4.608 4.340 -0.000 0.000 0.213 208 R C 0.909 177.127 176.300 -0.137 0.000 0.885 208 R CA 0.445 56.392 56.100 -0.254 0.000 1.002 208 R CB 0.296 30.131 30.300 -0.774 0.000 1.432 208 R HN 0.253 nan 8.270 nan 0.000 0.651 209 S N 2.143 117.880 115.700 0.062 0.000 2.579 209 S HA 0.231 4.701 4.470 -0.000 0.000 0.275 209 S C 0.413 175.104 174.600 0.153 0.000 1.345 209 S CA -0.374 57.962 58.200 0.227 0.000 1.031 209 S CB 0.520 63.900 63.200 0.301 0.000 0.892 209 S HN 0.226 nan 8.310 nan 0.000 0.529 210 I N -0.701 119.970 120.570 0.169 0.000 2.498 210 I HA 0.516 4.686 4.170 -0.000 0.000 0.301 210 I C -0.221 175.967 176.117 0.118 0.000 0.984 210 I CA -0.664 60.722 61.300 0.144 0.000 1.204 210 I CB 1.069 39.175 38.000 0.178 0.000 1.362 210 I HN 0.328 nan 8.210 nan 0.000 0.471 211 D N 2.131 122.586 120.400 0.091 0.000 2.389 211 D HA 0.104 4.744 4.640 -0.000 0.000 0.206 211 D C -0.101 176.232 176.300 0.056 0.000 1.055 211 D CA 0.761 54.799 54.000 0.064 0.000 0.856 211 D CB 0.266 41.092 40.800 0.043 0.000 0.957 211 D HN 0.595 nan 8.370 nan 0.000 0.509 212 N N -0.328 118.415 118.700 0.072 0.000 2.331 212 N HA 0.260 5.000 4.740 -0.000 0.000 0.280 212 N C 0.206 175.773 175.510 0.095 0.000 1.155 212 N CA -0.313 52.776 53.050 0.065 0.000 0.822 212 N CB 2.174 40.701 38.487 0.067 0.000 1.619 212 N HN -0.171 nan 8.380 nan 0.000 0.476 213 A N 1.348 124.210 122.820 0.070 0.000 2.070 213 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 213 A C 1.810 179.527 177.584 0.222 0.000 1.159 213 A CA 2.160 54.288 52.037 0.151 0.000 0.656 213 A CB -0.590 18.486 19.000 0.127 0.000 0.800 213 A HN 0.750 nan 8.150 nan 0.000 0.453 214 S N -0.707 115.088 115.700 0.159 0.000 2.515 214 S HA -0.122 4.347 4.470 -0.000 0.000 0.231 214 S C 1.434 176.142 174.600 0.180 0.000 0.987 214 S CA 1.043 59.335 58.200 0.154 0.000 0.936 214 S CB -0.312 62.950 63.200 0.105 0.000 0.766 214 S HN 0.721 nan 8.310 nan 0.000 0.528 215 Q N -0.310 119.611 119.800 0.201 0.000 2.360 215 Q HA 0.252 4.592 4.340 -0.000 0.000 0.202 215 Q C -0.374 175.805 176.000 0.298 0.000 0.915 215 Q CA -0.322 55.607 55.803 0.209 0.000 0.943 215 Q CB 0.000 28.841 28.738 0.172 0.000 1.064 215 Q HN 0.732 nan 8.270 nan 0.000 0.511 216 Y N 1.692 122.112 120.300 0.199 0.000 2.597 216 Y HA -0.015 4.534 4.550 -0.000 0.000 0.336 216 Y C -0.669 175.350 175.900 0.198 0.000 1.216 216 Y CA -0.440 57.762 58.100 0.169 0.000 1.463 216 Y CB 0.266 38.833 38.460 0.177 0.000 1.303 216 Y HN 0.037 nan 8.280 nan 0.000 0.576 217 Y N 2.138 122.074 120.300 -0.606 0.000 2.492 217 Y HA 0.449 4.999 4.550 -0.000 0.000 0.346 217 Y C 0.098 175.624 175.900 -0.624 0.000 0.997 217 Y CA -1.906 55.979 58.100 -0.357 0.000 1.025 217 Y CB 0.699 39.051 38.460 -0.180 0.000 1.263 217 Y HN 0.586 nan 8.280 nan 0.000 0.454 218 N N 1.403 119.981 118.700 -0.203 0.000 2.364 218 N HA -0.042 4.698 4.740 -0.000 0.000 0.183 218 N C 1.595 177.004 175.510 -0.167 0.000 1.022 218 N CA 1.408 54.363 53.050 -0.158 0.000 0.883 218 N CB 0.035 38.542 38.487 0.034 0.000 0.965 218 N HN 1.031 nan 8.380 nan 0.000 0.438 219 G N -0.047 108.718 108.800 -0.060 0.000 3.088 219 G HA2 0.089 4.049 3.960 -0.000 0.000 0.212 219 G HA3 0.089 4.049 3.960 -0.000 0.000 0.212 219 G C 0.393 175.212 174.900 -0.134 0.000 1.173 219 G CA -0.432 44.666 45.100 -0.003 0.000 0.779 219 G HN 0.239 nan 8.290 nan 0.000 0.540 220 I N 0.537 120.735 120.570 -0.621 0.000 2.754 220 I HA 0.134 4.303 4.170 -0.000 0.000 0.285 220 I C 0.055 176.030 176.117 -0.237 0.000 1.166 220 I CA -0.545 60.359 61.300 -0.660 0.000 1.417 220 I CB 0.944 38.208 38.000 -1.227 0.000 1.382 220 I HN 0.014 nan 8.210 nan 0.000 0.588 221 D N 3.955 124.327 120.400 -0.045 0.000 2.304 221 D HA 0.094 4.734 4.640 -0.000 0.000 0.247 221 D C 1.137 177.400 176.300 -0.061 0.000 1.089 221 D CA -0.251 53.755 54.000 0.011 0.000 0.910 221 D CB 1.453 42.348 40.800 0.158 0.000 1.199 221 D HN 0.347 nan 8.370 nan 0.000 0.426 222 V N 1.345 121.151 119.914 -0.181 0.000 2.594 222 V HA -0.187 3.933 4.120 -0.000 0.000 0.253 222 V C 1.334 177.254 176.094 -0.290 0.000 1.069 222 V CA 1.512 63.629 62.300 -0.305 0.000 1.082 222 V CB -1.243 30.188 31.823 -0.654 0.000 0.680 222 V HN 0.588 nan 8.190 nan 0.000 0.469 223 H N -0.914 118.042 119.070 -0.190 0.000 2.555 223 H HA 0.147 4.703 4.556 -0.000 0.000 0.269 223 H C 1.901 176.993 175.328 -0.392 0.000 0.988 223 H CA 1.439 57.335 56.048 -0.253 0.000 1.178 223 H CB -0.091 29.467 29.762 -0.339 0.000 1.373 223 H HN 0.553 nan 8.280 nan 0.000 0.588 224 H N -1.620 117.522 119.070 0.121 0.000 2.927 224 H HA 0.145 4.701 4.556 -0.000 0.000 0.255 224 H C 1.949 177.331 175.328 0.090 0.000 0.974 224 H CA 1.023 57.133 56.048 0.104 0.000 1.199 224 H CB 0.398 30.212 29.762 0.086 0.000 1.447 224 H HN 0.340 nan 8.280 nan 0.000 0.467 225 S N 0.773 116.561 115.700 0.148 0.000 2.522 225 S HA -0.075 4.395 4.470 -0.000 0.000 0.227 225 S C 1.963 176.704 174.600 0.235 0.000 0.986 225 S CA 0.645 58.978 58.200 0.221 0.000 0.929 225 S CB -0.261 63.085 63.200 0.242 0.000 0.769 225 S HN 0.336 nan 8.310 nan 0.000 0.529 226 S N 1.288 117.074 115.700 0.143 0.000 2.515 226 S HA 0.124 4.594 4.470 -0.000 0.000 0.231 226 S C 1.952 176.649 174.600 0.162 0.000 0.987 226 S CA 0.526 58.809 58.200 0.138 0.000 0.936 226 S CB -1.078 62.178 63.200 0.093 0.000 0.766 226 S HN 0.591 nan 8.310 nan 0.000 0.528 227 G N 1.945 110.844 108.800 0.164 0.000 2.469 227 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.220 227 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.220 227 G C 1.360 176.334 174.900 0.124 0.000 1.136 227 G CA 1.108 46.297 45.100 0.149 0.000 0.759 227 G HN 0.482 nan 8.290 nan 0.000 0.562 228 V N -0.385 119.583 119.914 0.089 0.000 2.255 228 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 228 V C 2.386 178.580 176.094 0.166 0.000 1.051 228 V CA 1.659 63.967 62.300 0.013 0.000 1.018 228 V CB -0.645 30.954 31.823 -0.373 0.000 0.641 228 V HN 0.394 nan 8.190 nan 0.000 0.445 229 Y N 0.625 120.932 120.300 0.012 0.000 2.337 229 Y HA -0.036 4.514 4.550 -0.000 0.000 0.293 229 Y C 2.477 178.428 175.900 0.085 0.000 1.123 229 Y CA 0.819 59.007 58.100 0.146 0.000 1.201 229 Y CB -0.528 38.063 38.460 0.218 0.000 1.011 229 Y HN 0.299 nan 8.280 nan 0.000 0.545 230 N N -0.092 118.733 118.700 0.209 0.000 2.188 230 N HA -0.151 4.588 4.740 -0.000 0.000 0.184 230 N C 2.006 177.628 175.510 0.186 0.000 1.018 230 N CA 1.102 54.247 53.050 0.159 0.000 0.858 230 N CB -0.326 38.245 38.487 0.140 0.000 0.989 230 N HN 0.289 nan 8.380 nan 0.000 0.426 231 R N 0.502 121.080 120.500 0.130 0.000 2.090 231 R HA 0.078 4.418 4.340 -0.000 0.000 0.228 231 R C 1.906 178.243 176.300 0.063 0.000 1.110 231 R CA 1.068 57.227 56.100 0.097 0.000 0.973 231 R CB -0.109 30.221 30.300 0.050 0.000 0.869 231 R HN 0.155 nan 8.270 nan 0.000 0.440 232 A N 0.544 123.361 122.820 -0.006 0.000 1.902 232 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 232 A C 1.937 179.431 177.584 -0.150 0.000 1.181 232 A CA 1.248 53.170 52.037 -0.191 0.000 0.623 232 A CB -0.777 17.972 19.000 -0.418 0.000 0.818 232 A HN 0.518 nan 8.150 nan 0.000 0.443 233 F N -0.786 119.056 119.950 -0.180 0.000 2.126 233 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 233 F C 2.121 177.864 175.800 -0.094 0.000 1.096 233 F CA 1.958 59.866 58.000 -0.153 0.000 1.255 233 F CB -0.596 38.275 39.000 -0.215 0.000 0.997 233 F HN 0.388 nan 8.300 nan 0.000 0.479 234 Y N 0.753 120.981 120.300 -0.120 0.000 2.097 234 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 234 Y C 2.085 177.698 175.900 -0.479 0.000 1.152 234 Y CA 2.184 60.038 58.100 -0.410 0.000 1.136 234 Y CB -0.673 37.608 38.460 -0.299 0.000 0.975 234 Y HN 0.106 nan 8.280 nan 0.000 0.498 235 L N -0.697 120.345 121.223 -0.302 0.000 2.083 235 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 235 L C 2.383 178.960 176.870 -0.488 0.000 1.083 235 L CA 1.156 55.780 54.840 -0.360 0.000 0.752 235 L CB -0.677 41.260 42.059 -0.203 0.000 0.899 235 L HN 0.338 nan 8.230 nan 0.000 0.433 236 L N 0.074 120.975 121.223 -0.537 0.000 2.044 236 L HA -0.040 4.300 4.340 -0.000 0.000 0.205 236 L C 2.614 179.074 176.870 -0.684 0.000 1.075 236 L CA 1.864 56.279 54.840 -0.709 0.000 0.747 236 L CB -0.645 41.001 42.059 -0.688 0.000 0.903 236 L HN 0.110 nan 8.230 nan 0.000 0.435 237 A N -0.754 121.678 122.820 -0.647 0.000 2.019 237 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 237 A C 1.817 179.174 177.584 -0.377 0.000 1.164 237 A CA 1.684 53.430 52.037 -0.484 0.000 0.644 237 A CB -0.656 18.012 19.000 -0.554 0.000 0.805 237 A HN 0.646 nan 8.150 nan 0.000 0.449 238 N N 0.209 118.586 118.700 -0.539 0.000 2.268 238 N HA 0.085 4.825 4.740 -0.000 0.000 0.204 238 N C -0.404 174.939 175.510 -0.278 0.000 1.124 238 N CA 0.083 52.870 53.050 -0.437 0.000 0.838 238 N CB 0.354 38.431 38.487 -0.682 0.000 0.994 238 N HN 0.232 nan 8.380 nan 0.000 0.489 239 S N 1.883 117.431 115.700 -0.253 0.000 2.584 239 S HA 0.293 4.762 4.470 -0.000 0.000 0.273 239 S C -2.322 172.307 174.600 0.048 0.000 1.311 239 S CA -0.854 57.257 58.200 -0.148 0.000 1.034 239 S CB 1.231 64.253 63.200 -0.297 0.000 0.939 239 S HN 0.038 nan 8.310 nan 0.000 0.513 240 P HA 0.133 nan 4.420 nan 0.000 0.261 240 P C 0.865 178.222 177.300 0.095 0.000 1.183 240 P CA 1.120 64.250 63.100 0.050 0.000 0.761 240 P CB 0.091 31.804 31.700 0.023 0.000 0.785 241 G N 0.658 109.461 108.800 0.004 0.000 2.176 241 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.253 241 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.253 241 G C -0.396 174.339 174.900 -0.275 0.000 0.979 241 G CA -0.588 44.437 45.100 -0.126 0.000 0.641 241 G HN 0.393 nan 8.290 nan 0.000 0.530 242 W N 1.052 122.233 121.300 -0.198 0.000 2.762 242 W HA 0.647 5.307 4.660 -0.000 0.000 0.355 242 W C 0.133 176.516 176.519 -0.227 0.000 1.124 242 W CA 0.329 57.525 57.345 -0.249 0.000 1.141 242 W CB 1.373 30.681 29.460 -0.253 0.000 1.432 242 W HN 0.350 nan 8.180 nan 0.000 0.586 243 D N -2.638 117.768 120.400 0.011 0.000 2.692 243 D HA 0.256 4.896 4.640 -0.000 0.000 0.303 243 D C 0.305 176.461 176.300 -0.239 0.000 1.278 243 D CA -0.669 53.248 54.000 -0.138 0.000 0.852 243 D CB 0.432 41.143 40.800 -0.149 0.000 1.375 243 D HN 0.165 nan 8.370 nan 0.000 0.453 244 T N -0.743 113.490 114.554 -0.536 0.000 2.759 244 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 244 T C 1.628 176.233 174.700 -0.157 0.000 1.042 244 T CA 1.850 63.678 62.100 -0.453 0.000 1.140 244 T CB -0.226 68.182 68.868 -0.767 0.000 0.864 244 T HN 0.451 nan 8.240 nan 0.000 0.455 245 R N 1.310 121.640 120.500 -0.283 0.000 2.066 245 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 245 R C 2.794 179.107 176.300 0.020 0.000 1.131 245 R CA 1.901 57.910 56.100 -0.151 0.000 0.955 245 R CB -0.371 29.609 30.300 -0.534 0.000 0.851 245 R HN 0.385 nan 8.270 nan 0.000 0.432 246 K N 0.433 120.815 120.400 -0.031 0.000 2.097 246 K HA -0.014 4.306 4.320 -0.000 0.000 0.206 246 K C 2.072 178.932 176.600 0.434 0.000 1.049 246 K CA 1.566 57.890 56.287 0.060 0.000 0.933 246 K CB -1.029 31.242 32.500 -0.381 0.000 0.717 246 K HN 0.521 nan 8.250 nan 0.000 0.442 247 A N -0.230 122.843 122.820 0.423 0.000 1.898 247 A HA 0.117 4.436 4.320 -0.000 0.000 0.216 247 A C 2.181 180.234 177.584 0.781 0.000 1.181 247 A CA 1.544 53.844 52.037 0.438 0.000 0.620 247 A CB -0.470 18.450 19.000 -0.133 0.000 0.819 247 A HN 0.594 nan 8.150 nan 0.000 0.442 248 F N 1.152 121.483 119.950 0.635 0.000 2.186 248 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 248 F C 2.075 178.230 175.800 0.592 0.000 1.090 248 F CA 1.709 60.104 58.000 0.659 0.000 1.307 248 F CB -0.430 38.883 39.000 0.521 0.000 1.019 248 F HN 0.383 nan 8.300 nan 0.000 0.489 249 E N -0.124 120.402 120.200 0.544 0.000 2.118 249 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 249 E C 2.273 179.061 176.600 0.312 0.000 0.992 249 E CA 1.966 58.654 56.400 0.480 0.000 0.804 249 E CB -0.387 29.595 29.700 0.470 0.000 0.741 249 E HN 0.455 nan 8.360 nan 0.000 0.458 250 V N -1.646 118.483 119.914 0.358 0.000 2.667 250 V HA -0.140 3.980 4.120 -0.000 0.000 0.252 250 V C 1.878 177.982 176.094 0.017 0.000 1.065 250 V CA 1.254 63.668 62.300 0.190 0.000 1.083 250 V CB -0.683 31.271 31.823 0.218 0.000 0.692 250 V HN 0.065 nan 8.190 nan 0.000 0.468 251 F N 0.394 120.443 119.950 0.165 0.000 2.234 251 F HA 0.074 4.601 4.527 -0.000 0.000 0.296 251 F C 2.412 178.149 175.800 -0.105 0.000 1.089 251 F CA 1.552 59.637 58.000 0.142 0.000 1.343 251 F CB -0.328 38.922 39.000 0.417 0.000 1.040 251 F HN -0.042 nan 8.300 nan 0.000 0.498 252 V N -0.017 119.856 119.914 -0.069 0.000 2.307 252 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 252 V C 1.883 177.785 176.094 -0.320 0.000 1.045 252 V CA 2.048 64.152 62.300 -0.326 0.000 1.024 252 V CB -0.483 30.714 31.823 -1.043 0.000 0.651 252 V HN 0.209 nan 8.190 nan 0.000 0.449 253 D N 0.401 120.694 120.400 -0.177 0.000 2.144 253 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 253 D C 2.191 178.397 176.300 -0.157 0.000 0.984 253 D CA 1.601 55.553 54.000 -0.079 0.000 0.834 253 D CB -0.336 40.594 40.800 0.217 0.000 0.955 253 D HN 0.445 nan 8.370 nan 0.000 0.465 254 A N 0.695 123.357 122.820 -0.262 0.000 1.898 254 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 254 A C 2.013 178.998 177.584 -0.997 0.000 1.181 254 A CA 1.748 53.482 52.037 -0.504 0.000 0.620 254 A CB -0.942 17.550 19.000 -0.847 0.000 0.819 254 A HN 0.315 nan 8.150 nan 0.000 0.442 255 N N -1.033 117.000 118.700 -1.111 0.000 2.120 255 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 255 N C 2.083 177.292 175.510 -0.502 0.000 1.024 255 N CA 1.090 53.679 53.050 -0.769 0.000 0.852 255 N CB -0.083 37.958 38.487 -0.743 0.000 1.003 255 N HN 0.410 nan 8.380 nan 0.000 0.424 256 R N -0.826 119.314 120.500 -0.600 0.000 2.075 256 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 256 R C 1.137 176.999 176.300 -0.731 0.000 1.126 256 R CA 1.323 56.968 56.100 -0.759 0.000 0.963 256 R CB -0.183 29.421 30.300 -1.160 0.000 0.858 256 R HN 0.470 nan 8.270 nan 0.000 0.435 257 Y N -2.657 117.419 120.300 -0.374 0.000 2.535 257 Y HA 0.153 4.702 4.550 -0.000 0.000 0.264 257 Y C 1.286 176.751 175.900 -0.726 0.000 1.087 257 Y CA -0.084 57.660 58.100 -0.593 0.000 1.285 257 Y CB -0.014 37.927 38.460 -0.865 0.000 1.200 257 Y HN -0.033 nan 8.280 nan 0.000 0.514 258 Y N -2.658 117.650 120.300 0.013 0.000 2.609 258 Y HA 0.137 4.687 4.550 0.000 0.000 0.281 258 Y C 0.477 176.482 175.900 0.175 0.000 1.132 258 Y CA -1.193 56.945 58.100 0.065 0.000 1.264 258 Y CB -0.344 38.141 38.460 0.042 0.000 1.325 258 Y HN -0.169 nan 8.280 nan 0.000 0.514 259 W N 2.815 124.193 121.300 0.131 0.000 2.193 259 W HA 0.304 4.963 4.660 -0.000 0.000 0.338 259 W C 0.753 177.273 176.519 0.001 0.000 1.310 259 W CA -0.564 56.817 57.345 0.060 0.000 1.243 259 W CB -0.215 29.265 29.460 0.034 0.000 1.165 259 W HN -0.046 nan 8.180 nan 0.000 0.566 260 T N -1.217 113.455 114.554 0.197 0.000 2.937 260 T HA 0.642 4.992 4.350 -0.000 0.000 0.283 260 T C 1.003 175.728 174.700 0.041 0.000 1.012 260 T CA -0.226 61.925 62.100 0.085 0.000 0.997 260 T CB 1.565 70.460 68.868 0.046 0.000 1.136 260 T HN 0.400 nan 8.240 nan 0.000 0.551 261 A N 0.514 123.338 122.820 0.008 0.000 2.067 261 A HA 0.074 4.394 4.320 -0.000 0.000 0.219 261 A C 2.044 179.599 177.584 -0.047 0.000 1.158 261 A CA 1.547 53.575 52.037 -0.015 0.000 0.661 261 A CB -1.269 17.721 19.000 -0.016 0.000 0.801 261 A HN 1.063 nan 8.150 nan 0.000 0.452 262 T N -2.558 111.966 114.554 -0.050 0.000 3.214 262 T HA 0.337 4.687 4.350 -0.000 0.000 0.264 262 T C 0.378 175.008 174.700 -0.116 0.000 1.012 262 T CA 0.130 62.182 62.100 -0.080 0.000 0.901 262 T CB -0.213 68.621 68.868 -0.057 0.000 1.070 262 T HN 0.098 nan 8.240 nan 0.000 0.561 263 S N 3.581 119.198 115.700 -0.139 0.000 2.568 263 S HA 0.232 4.702 4.470 -0.000 0.000 0.282 263 S C 0.662 175.095 174.600 -0.278 0.000 1.338 263 S CA -0.644 57.441 58.200 -0.192 0.000 1.045 263 S CB 0.244 63.271 63.200 -0.288 0.000 0.873 263 S HN 0.839 nan 8.310 nan 0.000 0.516 264 N N 0.382 118.927 118.700 -0.258 0.000 2.619 264 N HA 0.268 5.008 4.740 -0.000 0.000 0.294 264 N C -0.125 175.228 175.510 -0.262 0.000 1.279 264 N CA -0.759 52.086 53.050 -0.341 0.000 0.867 264 N CB 0.211 38.518 38.487 -0.301 0.000 1.329 264 N HN 0.355 nan 8.380 nan 0.000 0.557 265 Y N 0.365 120.513 120.300 -0.253 0.000 2.114 265 Y HA -0.183 4.367 4.550 -0.000 0.000 0.282 265 Y C 2.039 177.919 175.900 -0.033 0.000 1.165 265 Y CA 1.441 59.482 58.100 -0.097 0.000 1.148 265 Y CB -1.201 37.260 38.460 0.002 0.000 0.972 265 Y HN 0.619 nan 8.280 nan 0.000 0.504 266 N N -0.572 118.175 118.700 0.078 0.000 2.135 266 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 266 N C 1.975 177.460 175.510 -0.042 0.000 1.027 266 N CA 1.337 54.383 53.050 -0.008 0.000 0.849 266 N CB -0.227 38.255 38.487 -0.008 0.000 1.002 266 N HN 0.338 nan 8.380 nan 0.000 0.425 267 S N 0.072 115.749 115.700 -0.039 0.000 2.428 267 S HA -0.002 4.468 4.470 -0.000 0.000 0.230 267 S C 2.122 176.735 174.600 0.022 0.000 1.014 267 S CA 0.879 59.069 58.200 -0.017 0.000 0.957 267 S CB -0.666 62.521 63.200 -0.022 0.000 0.784 267 S HN 0.363 nan 8.310 nan 0.000 0.499 268 G N 1.639 110.430 108.800 -0.014 0.000 2.422 268 G HA2 0.061 4.021 3.960 -0.000 0.000 0.218 268 G HA3 0.061 4.021 3.960 -0.000 0.000 0.218 268 G C 1.642 176.704 174.900 0.271 0.000 1.146 268 G CA 0.702 45.828 45.100 0.044 0.000 0.769 268 G HN 0.749 nan 8.290 nan 0.000 0.547 269 A N 0.169 122.944 122.820 -0.076 0.000 1.933 269 A HA -0.097 4.222 4.320 -0.000 0.000 0.218 269 A C 2.570 180.050 177.584 -0.172 0.000 1.175 269 A CA 1.787 53.511 52.037 -0.520 0.000 0.628 269 A CB -0.982 17.481 19.000 -0.894 0.000 0.814 269 A HN 0.438 nan 8.150 nan 0.000 0.444 270 c N -0.994 117.568 118.600 -0.064 0.000 2.413 270 c HA -0.036 4.534 4.570 -0.000 0.000 0.276 270 c C 2.954 176.999 174.090 -0.076 0.000 1.248 270 c CA 0.578 56.878 56.329 -0.048 0.000 1.742 270 c CB -1.714 40.783 42.510 -0.022 0.000 2.017 270 c HN 0.702 nan 8.230 nan 0.000 0.481 271 G N 0.379 109.194 108.800 0.026 0.000 2.408 271 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.217 271 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.217 271 G C 1.609 176.423 174.900 -0.144 0.000 1.150 271 G CA 1.287 46.329 45.100 -0.098 0.000 0.776 271 G HN 0.431 nan 8.290 nan 0.000 0.542 272 V N 0.983 120.900 119.914 0.004 0.000 2.453 272 V HA -0.084 4.036 4.120 -0.000 0.000 0.247 272 V C 2.725 178.798 176.094 -0.035 0.000 1.048 272 V CA 1.222 63.481 62.300 -0.069 0.000 1.049 272 V CB -0.361 31.421 31.823 -0.068 0.000 0.672 272 V HN 0.364 nan 8.190 nan 0.000 0.457 273 I N 0.460 121.028 120.570 -0.003 0.000 2.179 273 I HA -0.261 3.908 4.170 -0.000 0.000 0.242 273 I C 3.118 179.205 176.117 -0.050 0.000 1.088 273 I CA 1.954 63.261 61.300 0.011 0.000 1.357 273 I CB -0.579 37.429 38.000 0.013 0.000 1.051 273 I HN 0.323 nan 8.210 nan 0.000 0.409 274 R N 0.372 120.770 120.500 -0.170 0.000 2.081 274 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 274 R C 2.204 178.395 176.300 -0.182 0.000 1.131 274 R CA 2.045 57.992 56.100 -0.255 0.000 0.960 274 R CB -1.804 28.156 30.300 -0.568 0.000 0.856 274 R HN 0.369 nan 8.270 nan 0.000 0.436 275 S N 0.471 116.082 115.700 -0.149 0.000 2.382 275 S HA -0.048 4.421 4.470 -0.000 0.000 0.228 275 S C 2.551 177.159 174.600 0.015 0.000 1.027 275 S CA 1.099 59.317 58.200 0.030 0.000 0.991 275 S CB -0.404 62.849 63.200 0.090 0.000 0.823 275 S HN 0.847 nan 8.310 nan 0.000 0.469 276 A N 1.446 124.299 122.820 0.055 0.000 1.902 276 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 276 A C 2.127 179.729 177.584 0.031 0.000 1.181 276 A CA 1.550 53.675 52.037 0.147 0.000 0.623 276 A CB -0.658 18.506 19.000 0.273 0.000 0.818 276 A HN 0.553 nan 8.150 nan 0.000 0.443 277 Q N -0.350 119.457 119.800 0.011 0.000 2.050 277 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 277 Q C 1.911 177.878 176.000 -0.057 0.000 0.980 277 Q CA 1.726 57.521 55.803 -0.013 0.000 0.840 277 Q CB -0.319 28.408 28.738 -0.018 0.000 0.898 277 Q HN 0.821 nan 8.270 nan 0.000 0.424 278 N N 0.281 118.945 118.700 -0.060 0.000 2.223 278 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 278 N C 1.350 176.777 175.510 -0.139 0.000 1.016 278 N CA 0.616 53.625 53.050 -0.068 0.000 0.863 278 N CB 0.007 38.481 38.487 -0.022 0.000 0.983 278 N HN 0.105 nan 8.380 nan 0.000 0.429 279 R N 0.693 121.038 120.500 -0.258 0.000 2.310 279 R HA 0.125 4.465 4.340 -0.000 0.000 0.202 279 R C -0.231 175.757 176.300 -0.519 0.000 0.933 279 R CA 0.125 55.925 56.100 -0.501 0.000 1.054 279 R CB -0.129 29.590 30.300 -0.969 0.000 0.985 279 R HN 0.324 nan 8.270 nan 0.000 0.489 280 N N -0.867 117.678 118.700 -0.259 0.000 2.780 280 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 280 N C -1.217 174.310 175.510 0.027 0.000 1.102 280 N CA 0.311 53.302 53.050 -0.099 0.000 0.697 280 N CB -0.811 37.636 38.487 -0.067 0.000 1.028 280 N HN 0.129 nan 8.380 nan 0.000 0.554 281 Y N 0.235 120.495 120.300 -0.067 0.000 2.488 281 Y HA 0.483 5.033 4.550 -0.000 0.000 0.325 281 Y C 0.984 176.901 175.900 0.028 0.000 1.204 281 Y CA -2.005 56.012 58.100 -0.137 0.000 1.229 281 Y CB 1.043 39.353 38.460 -0.249 0.000 1.274 281 Y HN -0.035 nan 8.280 nan 0.000 0.493 282 S N 0.909 116.774 115.700 0.274 0.000 2.443 282 S HA 0.321 4.791 4.470 -0.000 0.000 0.284 282 S C 0.917 175.723 174.600 0.343 0.000 1.206 282 S CA -0.010 58.359 58.200 0.282 0.000 1.074 282 S CB 0.003 63.364 63.200 0.269 0.000 0.963 282 S HN 0.778 nan 8.310 nan 0.000 0.501 283 A N 5.289 128.230 122.820 0.202 0.000 2.014 283 A HA 0.223 4.543 4.320 -0.000 0.000 0.218 283 A C 2.289 179.937 177.584 0.107 0.000 1.163 283 A CA 1.266 53.393 52.037 0.149 0.000 0.652 283 A CB -0.897 18.155 19.000 0.088 0.000 0.808 283 A HN 1.108 nan 8.150 nan 0.000 0.449 284 A N 0.167 123.047 122.820 0.099 0.000 1.930 284 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 284 A C 1.729 179.334 177.584 0.036 0.000 1.175 284 A CA 1.717 53.791 52.037 0.062 0.000 0.627 284 A CB -0.427 18.607 19.000 0.057 0.000 0.815 284 A HN 0.431 nan 8.150 nan 0.000 0.443 285 D N -0.241 120.193 120.400 0.056 0.000 2.144 285 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 285 D C 2.074 178.246 176.300 -0.214 0.000 0.978 285 D CA 1.345 55.304 54.000 -0.068 0.000 0.833 285 D CB -0.236 40.554 40.800 -0.016 0.000 0.961 285 D HN 0.244 nan 8.370 nan 0.000 0.470 286 V N 0.892 120.715 119.914 -0.151 0.000 2.358 286 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 286 V C 2.511 178.590 176.094 -0.024 0.000 1.047 286 V CA 1.734 63.927 62.300 -0.178 0.000 1.035 286 V CB -0.798 31.009 31.823 -0.027 0.000 0.658 286 V HN 0.189 nan 8.190 nan 0.000 0.452 287 T N -0.196 114.391 114.554 0.055 0.000 2.746 287 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 287 T C 2.030 176.768 174.700 0.063 0.000 1.039 287 T CA 1.945 64.108 62.100 0.105 0.000 1.142 287 T CB -0.257 68.651 68.868 0.066 0.000 0.866 287 T HN 0.434 nan 8.240 nan 0.000 0.444 288 R N 1.037 121.531 120.500 -0.009 0.000 2.070 288 R HA -0.060 4.280 4.340 -0.000 0.000 0.233 288 R C 2.610 178.870 176.300 -0.067 0.000 1.137 288 R CA 1.591 57.670 56.100 -0.035 0.000 0.945 288 R CB -0.558 29.706 30.300 -0.059 0.000 0.845 288 R HN 0.343 nan 8.270 nan 0.000 0.430 289 A N 0.248 122.972 122.820 -0.161 0.000 1.908 289 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 289 A C 1.996 179.471 177.584 -0.181 0.000 1.181 289 A CA 1.418 53.310 52.037 -0.241 0.000 0.627 289 A CB -0.736 18.008 19.000 -0.427 0.000 0.818 289 A HN 0.412 nan 8.150 nan 0.000 0.445 290 F N 1.071 120.975 119.950 -0.077 0.000 2.163 290 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 290 F C 2.990 178.768 175.800 -0.037 0.000 1.094 290 F CA 1.425 59.386 58.000 -0.065 0.000 1.290 290 F CB -0.598 38.363 39.000 -0.065 0.000 1.017 290 F HN 0.356 nan 8.300 nan 0.000 0.483 291 S N -1.372 114.416 115.700 0.146 0.000 2.402 291 S HA -0.169 4.301 4.470 -0.000 0.000 0.229 291 S C 1.941 176.574 174.600 0.055 0.000 1.021 291 S CA 1.624 59.875 58.200 0.086 0.000 0.974 291 S CB -1.194 62.039 63.200 0.056 0.000 0.800 291 S HN 0.337 nan 8.310 nan 0.000 0.484 292 T N 2.441 117.012 114.554 0.029 0.000 2.833 292 T HA -0.038 4.312 4.350 -0.000 0.000 0.269 292 T C 1.644 176.360 174.700 0.026 0.000 1.054 292 T CA 1.509 63.616 62.100 0.012 0.000 1.135 292 T CB -0.529 68.329 68.868 -0.016 0.000 0.869 292 T HN 0.635 nan 8.240 nan 0.000 0.466 293 V N -1.163 118.777 119.914 0.042 0.000 3.514 293 V HA 0.635 4.755 4.120 -0.000 0.000 0.301 293 V C 1.340 177.470 176.094 0.060 0.000 1.346 293 V CA 0.051 62.379 62.300 0.048 0.000 1.156 293 V CB -0.904 30.947 31.823 0.046 0.000 1.029 293 V HN 0.498 nan 8.190 nan 0.000 0.428 294 G N 0.029 108.870 108.800 0.069 0.000 2.176 294 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.252 294 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.252 294 G C -0.070 174.879 174.900 0.082 0.000 1.024 294 G CA 0.224 45.366 45.100 0.071 0.000 0.755 294 G HN 0.919 nan 8.290 nan 0.000 0.507 295 V N 0.396 120.371 119.914 0.102 0.000 2.459 295 V HA 0.801 4.921 4.120 -0.000 0.000 0.295 295 V C 0.270 176.390 176.094 0.044 0.000 1.029 295 V CA -0.077 62.271 62.300 0.080 0.000 0.874 295 V CB 2.082 33.965 31.823 0.100 0.000 0.985 295 V HN 0.339 nan 8.190 nan 0.000 0.438 296 T N 2.935 117.491 114.554 0.003 0.000 2.928 296 T HA 0.217 4.567 4.350 -0.000 0.000 0.296 296 T C -0.503 174.171 174.700 -0.043 0.000 1.000 296 T CA -0.341 61.753 62.100 -0.010 0.000 0.989 296 T CB 1.326 70.202 68.868 0.014 0.000 1.005 296 T HN 0.846 nan 8.240 nan 0.000 0.442 297 c N 6.151 124.715 118.600 -0.061 0.000 2.627 297 c HA 0.518 5.088 4.570 -0.000 0.000 0.404 297 c C -1.751 172.324 174.090 -0.026 0.000 1.340 297 c CA -1.088 55.206 56.329 -0.059 0.000 1.758 297 c CB -0.918 41.556 42.510 -0.059 0.000 2.501 297 c HN 0.671 nan 8.230 nan 0.000 0.588 298 P HA 0.000 nan 4.420 nan 0.000 0.216 298 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 298 P CB 0.000 31.694 31.700 -0.010 0.000 0.726