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 3tec_1_E DATA FIRST_RESID 1 DATA SEQUENCE YTPNDPYFSS RQYGPQKIQA PQAWDIAEGS GAKIAIVDTG VQSNHPDLAG DATA SEQUENCE KVVGGWDFVD NDSTPQNGNG HGTHCAGIAA AVTNNSTGIA GTAPKASILA DATA SEQUENCE VRVLDNSGSG TWTAVANGIT YAADQGAKVI SLSLGGTVGN SGLQQAVNYA DATA SEQUENCE WNKGSVVVAA AGNAGNTAPN YPAYYSNAIA VASTDQNDNK SSFSTYGSVV DATA SEQUENCE DVAAPGSWIY STYPTSTYAS LSGTSMATPH VAGVAGLLAS QGRSASNIRA DATA SEQUENCE AIENTADKIS GTGTYWAKGR VNAYKAVQY 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.919 175.900 0.032 0.000 1.272 1 Y CA 0.000 58.131 58.100 0.052 0.000 1.940 1 Y CB 0.000 38.517 38.460 0.094 0.000 1.050 2 T N 5.692 120.344 114.554 0.162 0.000 2.737 2 T HA 0.393 4.677 4.350 -0.111 0.000 0.296 2 T C -2.382 172.362 174.700 0.073 0.000 0.922 2 T CA -0.889 61.219 62.100 0.014 0.000 1.079 2 T CB 0.531 69.434 68.868 0.060 0.000 0.892 2 T HN 0.476 nan 8.240 nan 0.000 0.514 3 P HA 0.196 nan 4.420 nan 0.000 0.276 3 P C 0.171 177.393 177.300 -0.130 0.000 1.244 3 P CA -0.614 62.454 63.100 -0.054 0.000 0.801 3 P CB 0.889 32.460 31.700 -0.215 0.000 1.006 4 N N -0.624 118.059 118.700 -0.029 0.000 2.280 4 N HA -0.005 4.669 4.740 -0.111 0.000 0.192 4 N C -0.818 174.695 175.510 0.005 0.000 1.109 4 N CA -0.446 52.602 53.050 -0.003 0.000 0.855 4 N CB -0.210 38.276 38.487 -0.002 0.000 0.974 4 N HN 0.254 nan 8.380 nan 0.000 0.482 5 D N 2.828 123.234 120.400 0.009 0.000 2.488 5 D HA -0.001 4.573 4.640 -0.111 0.000 0.238 5 D C -1.184 175.127 176.300 0.019 0.000 1.138 5 D CA -1.042 52.972 54.000 0.023 0.000 0.873 5 D CB 0.937 41.787 40.800 0.084 0.000 1.183 5 D HN 0.138 nan 8.370 nan 0.000 0.458 6 P HA -0.204 nan 4.420 nan 0.000 0.216 6 P C 0.651 177.812 177.300 -0.231 0.000 1.150 6 P CA 1.430 64.368 63.100 -0.270 0.000 0.837 6 P CB 0.022 31.409 31.700 -0.521 0.000 0.786 7 Y N -2.830 117.502 120.300 0.054 0.000 2.490 7 Y HA 0.077 4.560 4.550 -0.111 0.000 0.281 7 Y C 2.308 178.269 175.900 0.102 0.000 1.174 7 Y CA -0.591 57.529 58.100 0.033 0.000 1.295 7 Y CB -0.612 37.886 38.460 0.063 0.000 1.062 7 Y HN -0.175 nan 8.280 nan 0.000 0.522 8 F N 1.462 121.500 119.950 0.147 0.000 2.091 8 F HA -0.336 4.124 4.527 -0.112 0.000 0.299 8 F C 2.479 178.343 175.800 0.107 0.000 1.103 8 F CA 2.044 60.125 58.000 0.136 0.000 1.228 8 F CB -0.370 38.701 39.000 0.119 0.000 0.984 8 F HN 0.029 nan 8.300 nan 0.000 0.477 9 S N -1.188 114.570 115.700 0.097 0.000 2.478 9 S HA -0.031 4.372 4.470 -0.111 0.000 0.222 9 S C 1.954 176.533 174.600 -0.034 0.000 1.008 9 S CA 0.498 58.675 58.200 -0.040 0.000 0.928 9 S CB -0.713 62.535 63.200 0.081 0.000 0.781 9 S HN 0.468 nan 8.310 nan 0.000 0.518 10 S N 1.672 117.383 115.700 0.018 0.000 2.421 10 S HA 0.249 4.653 4.470 -0.111 0.000 0.224 10 S C 1.789 176.360 174.600 -0.049 0.000 1.035 10 S CA -0.100 58.100 58.200 0.001 0.000 0.953 10 S CB -0.201 63.027 63.200 0.045 0.000 0.810 10 S HN 0.485 nan 8.310 nan 0.000 0.497 11 R N 0.013 120.483 120.500 -0.049 0.000 2.517 11 R HA 0.345 4.619 4.340 -0.111 0.000 0.265 11 R C -0.077 176.240 176.300 0.029 0.000 0.921 11 R CA -0.059 55.951 56.100 -0.150 0.000 1.054 11 R CB 0.623 30.530 30.300 -0.655 0.000 1.340 11 R HN 0.413 nan 8.270 nan 0.000 0.551 12 Q N -0.215 119.618 119.800 0.055 0.000 2.226 12 Q HA 0.211 4.485 4.340 -0.111 0.000 0.256 12 Q C -0.400 175.636 176.000 0.060 0.000 0.962 12 Q CA -0.371 55.483 55.803 0.085 0.000 0.887 12 Q CB 1.510 30.288 28.738 0.066 0.000 1.282 12 Q HN 0.256 nan 8.270 nan 0.000 0.449 13 Y N -1.908 118.366 120.300 -0.043 0.000 2.438 13 Y HA 0.384 4.867 4.550 -0.111 0.000 0.274 13 Y C 1.432 177.308 175.900 -0.041 0.000 1.085 13 Y CA 0.198 58.249 58.100 -0.082 0.000 1.199 13 Y CB -0.210 38.218 38.460 -0.055 0.000 1.317 13 Y HN 0.685 nan 8.280 nan 0.000 0.545 14 G N 2.620 111.056 108.800 -0.607 0.000 2.514 14 G HA2 -0.216 3.677 3.960 -0.111 0.000 0.217 14 G HA3 -0.216 3.677 3.960 -0.111 0.000 0.217 14 G C -0.659 174.174 174.900 -0.112 0.000 1.198 14 G CA 1.678 46.485 45.100 -0.489 0.000 0.780 14 G HN 0.380 nan 8.290 nan 0.000 0.565 15 P HA -0.107 nan 4.420 nan 0.000 0.216 15 P C 1.805 179.108 177.300 0.005 0.000 1.153 15 P CA 1.543 64.716 63.100 0.123 0.000 0.858 15 P CB -0.064 31.828 31.700 0.319 0.000 0.789 16 Q N -0.441 119.360 119.800 0.000 0.000 2.050 16 Q HA -0.119 4.154 4.340 -0.111 0.000 0.202 16 Q C 2.162 178.143 176.000 -0.031 0.000 0.980 16 Q CA 1.355 57.140 55.803 -0.030 0.000 0.840 16 Q CB -0.738 27.962 28.738 -0.063 0.000 0.898 16 Q HN 0.096 nan 8.270 nan 0.000 0.424 17 K N 0.649 121.045 120.400 -0.006 0.000 2.209 17 K HA -0.071 4.183 4.320 -0.111 0.000 0.204 17 K C 1.780 178.356 176.600 -0.039 0.000 1.048 17 K CA 0.992 57.281 56.287 0.004 0.000 0.940 17 K CB -0.064 32.468 32.500 0.054 0.000 0.729 17 K HN 0.486 nan 8.250 nan 0.000 0.451 18 I N -2.030 118.504 120.570 -0.061 0.000 3.883 18 I HA 0.087 4.191 4.170 -0.111 0.000 0.326 18 I C -0.346 175.744 176.117 -0.045 0.000 1.283 18 I CA -0.058 61.211 61.300 -0.052 0.000 1.161 18 I CB -0.009 37.963 38.000 -0.047 0.000 1.012 18 I HN 0.000 nan 8.210 nan 0.000 0.421 19 Q N 0.543 120.295 119.800 -0.080 0.000 2.487 19 Q HA -0.250 4.024 4.340 -0.111 0.000 0.279 19 Q C 1.373 177.224 176.000 -0.250 0.000 1.228 19 Q CA 0.455 56.175 55.803 -0.138 0.000 0.873 19 Q CB -1.450 27.257 28.738 -0.050 0.000 1.260 19 Q HN 0.817 nan 8.270 nan 0.000 0.471 20 A N -0.095 122.528 122.820 -0.330 0.000 1.930 20 A HA -0.061 4.192 4.320 -0.111 0.000 0.217 20 A C -0.590 176.119 177.584 -1.458 0.000 1.175 20 A CA 1.531 53.211 52.037 -0.595 0.000 0.627 20 A CB -0.665 18.163 19.000 -0.285 0.000 0.815 20 A HN 0.346 nan 8.150 nan 0.000 0.443 21 P HA -0.154 nan 4.420 nan 0.000 0.216 21 P C 1.284 178.097 177.300 -0.812 0.000 1.150 21 P CA 1.459 63.698 63.100 -1.436 0.000 0.837 21 P CB -0.036 31.211 31.700 -0.755 0.000 0.786 22 Q N -0.738 118.699 119.800 -0.605 0.000 2.123 22 Q HA -0.040 4.234 4.340 -0.111 0.000 0.199 22 Q C 2.255 178.113 176.000 -0.237 0.000 0.966 22 Q CA 1.681 57.168 55.803 -0.528 0.000 0.845 22 Q CB -1.133 27.001 28.738 -1.007 0.000 0.907 22 Q HN 0.135 nan 8.270 nan 0.000 0.439 23 A N 0.240 122.973 122.820 -0.144 0.000 1.940 23 A HA -0.178 4.076 4.320 -0.111 0.000 0.219 23 A C 1.317 178.985 177.584 0.140 0.000 1.176 23 A CA 1.238 53.344 52.037 0.115 0.000 0.631 23 A CB -0.890 18.145 19.000 0.057 0.000 0.814 23 A HN 0.506 nan 8.150 nan 0.000 0.446 24 W N 0.834 122.120 121.300 -0.025 0.000 2.525 24 W HA -0.033 4.559 4.660 -0.113 0.000 0.259 24 W C 0.893 177.473 176.519 0.102 0.000 1.253 24 W CA 0.604 57.928 57.345 -0.034 0.000 1.262 24 W CB -0.985 28.297 29.460 -0.296 0.000 1.122 24 W HN 0.413 nan 8.180 nan 0.000 0.607 25 D N -0.161 120.405 120.400 0.277 0.000 2.348 25 D HA -0.040 4.534 4.640 -0.111 0.000 0.216 25 D C 1.970 178.396 176.300 0.210 0.000 0.970 25 D CA 1.012 55.167 54.000 0.257 0.000 0.889 25 D CB 0.038 40.948 40.800 0.184 0.000 0.912 25 D HN 0.248 nan 8.370 nan 0.000 0.524 26 I N -0.193 120.504 120.570 0.212 0.000 3.300 26 I HA 0.155 4.259 4.170 -0.111 0.000 0.279 26 I C 0.726 176.937 176.117 0.157 0.000 1.172 26 I CA 0.166 61.567 61.300 0.168 0.000 1.431 26 I CB 0.475 38.571 38.000 0.160 0.000 1.240 26 I HN -0.172 nan 8.210 nan 0.000 0.453 27 A N 0.345 123.279 122.820 0.191 0.000 2.547 27 A HA 0.553 4.807 4.320 -0.111 0.000 0.297 27 A C -0.319 177.391 177.584 0.209 0.000 1.056 27 A CA -0.398 51.739 52.037 0.166 0.000 0.688 27 A CB 1.128 20.209 19.000 0.134 0.000 1.282 27 A HN 0.186 nan 8.150 nan 0.000 0.400 28 E N 0.882 121.165 120.200 0.138 0.000 2.583 28 E HA 0.335 4.619 4.350 -0.111 0.000 0.213 28 E C 0.897 177.507 176.600 0.016 0.000 0.989 28 E CA 0.258 56.700 56.400 0.070 0.000 0.991 28 E CB 0.838 30.559 29.700 0.036 0.000 1.040 28 E HN 1.702 nan 8.360 nan 0.000 0.481 29 G N 2.348 111.180 108.800 0.052 0.000 2.147 29 G HA2 -0.290 3.604 3.960 -0.111 0.000 0.244 29 G HA3 -0.290 3.604 3.960 -0.111 0.000 0.244 29 G C 0.259 175.169 174.900 0.017 0.000 1.005 29 G CA 0.554 45.675 45.100 0.035 0.000 0.713 29 G HN 0.247 nan 8.290 nan 0.000 0.515 30 S N -0.198 115.513 115.700 0.019 0.000 2.498 30 S HA 0.485 4.889 4.470 -0.111 0.000 0.281 30 S C 1.815 176.423 174.600 0.012 0.000 1.265 30 S CA 1.618 59.824 58.200 0.011 0.000 1.071 30 S CB 0.306 63.514 63.200 0.013 0.000 0.894 30 S HN 2.195 nan 8.310 nan 0.000 0.491 31 G N 3.093 111.897 108.800 0.008 0.000 2.179 31 G HA2 -0.170 3.723 3.960 -0.111 0.000 0.260 31 G HA3 -0.170 3.723 3.960 -0.111 0.000 0.260 31 G C 0.224 175.130 174.900 0.010 0.000 0.977 31 G CA 0.109 45.214 45.100 0.008 0.000 0.641 31 G HN 1.415 nan 8.290 nan 0.000 0.533 32 A N -0.035 122.794 122.820 0.014 0.000 2.331 32 A HA 0.719 4.972 4.320 -0.111 0.000 0.283 32 A C 0.256 177.851 177.584 0.019 0.000 1.142 32 A CA 0.299 52.347 52.037 0.018 0.000 0.812 32 A CB 0.696 19.712 19.000 0.026 0.000 1.074 32 A HN 0.486 nan 8.150 nan 0.000 0.497 33 K N 2.854 123.266 120.400 0.021 0.000 2.293 33 K HA 0.573 4.826 4.320 -0.111 0.000 0.267 33 K C -1.285 175.337 176.600 0.038 0.000 1.010 33 K CA -0.192 56.111 56.287 0.027 0.000 0.875 33 K CB 0.557 33.070 32.500 0.022 0.000 1.106 33 K HN 0.670 nan 8.250 nan 0.000 0.450 34 I N 3.874 124.469 120.570 0.042 0.000 2.312 34 I HA 0.280 4.383 4.170 -0.111 0.000 0.290 34 I C -0.041 176.117 176.117 0.068 0.000 1.008 34 I CA -0.746 60.586 61.300 0.053 0.000 1.226 34 I CB 1.753 39.778 38.000 0.042 0.000 1.371 34 I HN 0.626 nan 8.210 nan 0.000 0.468 35 A N 8.081 130.954 122.820 0.088 0.000 2.302 35 A HA 0.524 4.778 4.320 -0.111 0.000 0.295 35 A C -0.147 177.506 177.584 0.115 0.000 1.235 35 A CA -0.394 51.714 52.037 0.119 0.000 0.876 35 A CB 0.060 19.149 19.000 0.149 0.000 1.133 35 A HN 0.552 nan 8.150 nan 0.000 0.533 36 I N 4.627 125.261 120.570 0.107 0.000 2.269 36 I HA 0.118 4.222 4.170 -0.111 0.000 0.293 36 I C -0.101 176.092 176.117 0.126 0.000 1.106 36 I CA -0.162 61.196 61.300 0.097 0.000 1.248 36 I CB 0.585 38.622 38.000 0.062 0.000 1.444 36 I HN 0.263 nan 8.210 nan 0.000 0.497 37 V N 7.055 127.053 119.914 0.141 0.000 2.304 37 V HA 0.345 4.398 4.120 -0.111 0.000 0.262 37 V C 0.327 176.505 176.094 0.140 0.000 1.061 37 V CA 0.104 62.500 62.300 0.160 0.000 0.872 37 V CB 0.786 32.713 31.823 0.173 0.000 1.077 37 V HN 0.733 nan 8.190 nan 0.000 0.480 38 D N 2.418 122.893 120.400 0.125 0.000 4.512 38 D HA 0.077 4.651 4.640 -0.111 0.000 0.329 38 D C 1.206 177.553 176.300 0.078 0.000 1.683 38 D CA 0.535 54.606 54.000 0.118 0.000 0.980 38 D CB 1.487 42.380 40.800 0.154 0.000 1.476 38 D HN 0.395 nan 8.370 nan 0.000 0.668 39 T N -0.943 113.657 114.554 0.077 0.000 3.107 39 T HA 0.501 4.784 4.350 -0.111 0.000 0.249 39 T C 0.993 175.696 174.700 0.004 0.000 1.096 39 T CA 1.048 63.163 62.100 0.025 0.000 1.012 39 T CB 0.237 69.115 68.868 0.017 0.000 0.977 39 T HN 0.847 nan 8.240 nan 0.000 0.527 40 G N 0.062 108.872 108.800 0.016 0.000 2.525 40 G HA2 0.187 4.080 3.960 -0.111 0.000 0.685 40 G HA3 0.187 4.080 3.960 -0.111 0.000 0.685 40 G C -1.281 173.611 174.900 -0.014 0.000 1.290 40 G CA -0.607 44.488 45.100 -0.009 0.000 0.915 40 G HN 0.784 nan 8.290 nan 0.000 0.548 41 V N 0.275 120.174 119.914 -0.025 0.000 2.760 41 V HA 0.558 4.611 4.120 -0.111 0.000 0.309 41 V C 0.368 176.439 176.094 -0.038 0.000 1.077 41 V CA -0.531 61.750 62.300 -0.031 0.000 0.910 41 V CB 1.889 33.704 31.823 -0.014 0.000 1.008 41 V HN 0.956 nan 8.190 nan 0.000 0.424 42 Q N 2.037 121.811 119.800 -0.044 0.000 2.431 42 Q HA 0.105 4.379 4.340 -0.111 0.000 0.234 42 Q C 1.228 177.232 176.000 0.006 0.000 1.203 42 Q CA 0.277 56.066 55.803 -0.024 0.000 0.902 42 Q CB 0.782 29.511 28.738 -0.014 0.000 1.455 42 Q HN 1.011 nan 8.270 nan 0.000 0.515 43 S N 2.540 118.239 115.700 -0.002 0.000 2.481 43 S HA -0.109 4.295 4.470 -0.111 0.000 0.231 43 S C 0.926 175.539 174.600 0.022 0.000 0.996 43 S CA 0.924 59.130 58.200 0.009 0.000 0.942 43 S CB -0.020 63.180 63.200 0.000 0.000 0.768 43 S HN 0.771 nan 8.310 nan 0.000 0.520 44 N N 0.793 119.504 118.700 0.018 0.000 2.276 44 N HA -0.010 4.664 4.740 -0.111 0.000 0.212 44 N C 0.058 175.584 175.510 0.026 0.000 1.127 44 N CA -0.359 52.701 53.050 0.016 0.000 0.834 44 N CB -0.974 37.508 38.487 -0.008 0.000 1.014 44 N HN 0.505 nan 8.380 nan 0.000 0.491 45 H N 2.165 121.212 119.070 -0.039 0.000 2.964 45 H HA 0.077 4.568 4.556 -0.109 0.000 0.328 45 H C -1.446 173.876 175.328 -0.011 0.000 1.030 45 H CA -0.875 55.145 56.048 -0.047 0.000 1.445 45 H CB 1.314 31.028 29.762 -0.080 0.000 1.449 45 H HN -0.048 nan 8.280 nan 0.000 0.581 46 P HA -0.184 nan 4.420 nan 0.000 0.217 46 P C 0.911 178.349 177.300 0.231 0.000 1.158 46 P CA 1.686 64.842 63.100 0.093 0.000 0.887 46 P CB 0.278 31.999 31.700 0.034 0.000 0.792 47 D N -2.384 118.302 120.400 0.476 0.000 2.349 47 D HA -0.000 4.573 4.640 -0.111 0.000 0.224 47 D C 1.010 177.386 176.300 0.128 0.000 1.029 47 D CA 0.398 54.571 54.000 0.287 0.000 0.879 47 D CB -0.232 40.787 40.800 0.365 0.000 0.906 47 D HN -0.042 nan 8.370 nan 0.000 0.528 48 L N -0.014 121.280 121.223 0.118 0.000 2.766 48 L HA 0.419 4.693 4.340 -0.111 0.000 0.242 48 L C 0.540 177.436 176.870 0.044 0.000 1.136 48 L CA -0.218 54.644 54.840 0.037 0.000 0.933 48 L CB -0.673 41.389 42.059 0.005 0.000 1.241 48 L HN -0.132 nan 8.230 nan 0.000 0.522 49 A N 0.134 122.991 122.820 0.062 0.000 2.563 49 A HA 0.358 4.611 4.320 -0.111 0.000 0.256 49 A C 1.608 179.205 177.584 0.023 0.000 1.056 49 A CA 1.055 53.116 52.037 0.040 0.000 0.775 49 A CB -0.824 18.200 19.000 0.040 0.000 0.973 49 A HN 0.836 nan 8.150 nan 0.000 0.516 50 G N 2.316 111.126 108.800 0.018 0.000 2.176 50 G HA2 -0.245 3.649 3.960 -0.111 0.000 0.253 50 G HA3 -0.245 3.649 3.960 -0.111 0.000 0.253 50 G C 0.996 175.901 174.900 0.009 0.000 0.979 50 G CA 0.617 45.724 45.100 0.011 0.000 0.641 50 G HN 0.662 nan 8.290 nan 0.000 0.530 51 K N -0.071 120.335 120.400 0.010 0.000 2.186 51 K HA 0.242 4.496 4.320 -0.111 0.000 0.202 51 K C 1.305 177.913 176.600 0.013 0.000 1.052 51 K CA 0.707 56.997 56.287 0.006 0.000 0.965 51 K CB 0.044 32.543 32.500 -0.002 0.000 0.746 51 K HN 0.403 nan 8.250 nan 0.000 0.457 52 V N 3.576 123.500 119.914 0.017 0.000 2.372 52 V HA 0.014 4.067 4.120 -0.111 0.000 0.261 52 V C 1.289 177.402 176.094 0.032 0.000 1.055 52 V CA -0.192 62.123 62.300 0.026 0.000 0.930 52 V CB 0.796 32.633 31.823 0.023 0.000 1.031 52 V HN 0.021 nan 8.190 nan 0.000 0.479 53 V N 1.935 121.874 119.914 0.041 0.000 3.647 53 V HA 0.772 4.826 4.120 -0.111 0.000 0.279 53 V C 0.780 176.912 176.094 0.063 0.000 1.314 53 V CA 0.659 62.985 62.300 0.043 0.000 1.125 53 V CB -0.398 31.446 31.823 0.036 0.000 0.907 53 V HN 1.031 nan 8.190 nan 0.000 0.434 54 G N -1.928 106.922 108.800 0.083 0.000 2.336 54 G HA2 0.603 4.497 3.960 -0.111 0.000 0.300 54 G HA3 0.603 4.497 3.960 -0.111 0.000 0.300 54 G C -0.508 174.496 174.900 0.172 0.000 1.375 54 G CA 0.229 45.404 45.100 0.126 0.000 0.885 54 G HN 1.509 nan 8.290 nan 0.000 0.599 55 G N -1.782 107.171 108.800 0.254 0.000 2.320 55 G HA2 0.534 4.428 3.960 -0.111 0.000 0.297 55 G HA3 0.534 4.428 3.960 -0.111 0.000 0.297 55 G C -2.031 173.031 174.900 0.269 0.000 1.344 55 G CA 0.114 45.395 45.100 0.301 0.000 0.851 55 G HN 1.562 nan 8.290 nan 0.000 0.567 56 W N 0.843 122.024 121.300 -0.199 0.000 3.138 56 W HA 0.538 5.130 4.660 -0.114 0.000 0.331 56 W C -1.890 174.338 176.519 -0.484 0.000 1.166 56 W CA -0.489 56.538 57.345 -0.531 0.000 1.212 56 W CB 2.466 31.197 29.460 -1.216 0.000 1.399 56 W HN 0.553 nan 8.180 nan 0.000 0.514 57 D N 3.799 123.477 120.400 -1.203 0.000 2.473 57 D HA 0.207 4.780 4.640 -0.111 0.000 0.226 57 D C 0.320 176.193 176.300 -0.711 0.000 1.089 57 D CA -0.405 53.173 54.000 -0.705 0.000 0.883 57 D CB 0.196 40.669 40.800 -0.545 0.000 1.029 57 D HN 0.163 nan 8.370 nan 0.000 0.517 58 F N 2.213 122.077 119.950 -0.143 0.000 2.604 58 F HA -0.059 4.405 4.527 -0.105 0.000 0.298 58 F C 2.193 177.983 175.800 -0.017 0.000 1.131 58 F CA 0.246 58.261 58.000 0.026 0.000 1.457 58 F CB -0.084 38.963 39.000 0.078 0.000 1.095 58 F HN 0.366 nan 8.300 nan 0.000 0.574 59 V N -0.425 119.521 119.914 0.053 0.000 2.302 59 V HA -0.144 3.909 4.120 -0.111 0.000 0.243 59 V C 1.619 177.693 176.094 -0.033 0.000 1.036 59 V CA 2.159 64.466 62.300 0.011 0.000 1.020 59 V CB -0.245 31.575 31.823 -0.005 0.000 0.657 59 V HN 0.081 nan 8.190 nan 0.000 0.453 60 D N -0.063 120.275 120.400 -0.103 0.000 2.350 60 D HA 0.103 4.677 4.640 -0.111 0.000 0.213 60 D C 0.406 176.627 176.300 -0.132 0.000 1.031 60 D CA 0.502 54.433 54.000 -0.116 0.000 0.861 60 D CB -0.563 40.144 40.800 -0.155 0.000 0.926 60 D HN 0.724 nan 8.370 nan 0.000 0.520 61 N N 2.092 120.699 118.700 -0.154 0.000 2.671 61 N HA -0.173 4.501 4.740 -0.111 0.000 0.261 61 N C -1.235 174.119 175.510 -0.260 0.000 1.053 61 N CA 0.949 53.937 53.050 -0.103 0.000 0.732 61 N CB -0.646 37.882 38.487 0.069 0.000 0.887 61 N HN 0.404 nan 8.380 nan 0.000 0.546 62 D N -3.376 116.605 120.400 -0.698 0.000 2.664 62 D HA 0.432 5.006 4.640 -0.111 0.000 0.292 62 D C 0.137 175.547 176.300 -1.482 0.000 1.214 62 D CA -0.828 52.684 54.000 -0.813 0.000 0.932 62 D CB 0.276 40.827 40.800 -0.415 0.000 1.420 62 D HN -0.164 nan 8.370 nan 0.000 0.471 63 S N -1.349 113.785 115.700 -0.944 0.000 2.561 63 S HA 0.110 4.513 4.470 -0.111 0.000 0.225 63 S C 0.488 174.852 174.600 -0.394 0.000 0.977 63 S CA 0.788 58.613 58.200 -0.625 0.000 0.926 63 S CB -0.483 62.581 63.200 -0.225 0.000 0.769 63 S HN 0.640 nan 8.310 nan 0.000 0.533 64 T N 1.425 115.745 114.554 -0.389 0.000 2.963 64 T HA 0.356 4.639 4.350 -0.111 0.000 0.343 64 T C -3.038 171.523 174.700 -0.232 0.000 1.146 64 T CA -2.199 59.761 62.100 -0.234 0.000 1.016 64 T CB 1.583 70.346 68.868 -0.175 0.000 1.046 64 T HN -0.103 nan 8.240 nan 0.000 0.496 65 P HA 0.092 nan 4.420 nan 0.000 0.220 65 P C 0.263 177.507 177.300 -0.094 0.000 1.806 65 P CA -0.295 62.718 63.100 -0.145 0.000 0.976 65 P CB 0.066 31.711 31.700 -0.093 0.000 1.952 66 Q N 1.312 121.051 119.800 -0.103 0.000 2.421 66 Q HA 0.045 4.319 4.340 -0.111 0.000 0.255 66 Q C -0.606 175.351 176.000 -0.072 0.000 1.013 66 Q CA 0.270 56.024 55.803 -0.080 0.000 0.895 66 Q CB 0.315 29.003 28.738 -0.082 0.000 1.271 66 Q HN 0.010 nan 8.270 nan 0.000 0.460 67 N N 1.072 119.729 118.700 -0.071 0.000 2.558 67 N HA 0.256 4.929 4.740 -0.111 0.000 0.233 67 N C 0.420 175.877 175.510 -0.088 0.000 1.038 67 N CA 0.209 53.213 53.050 -0.077 0.000 0.934 67 N CB 0.522 38.954 38.487 -0.091 0.000 1.175 67 N HN 0.750 nan 8.380 nan 0.000 0.512 68 G N 2.376 111.132 108.800 -0.073 0.000 2.920 68 G HA2 -0.155 3.738 3.960 -0.111 0.000 0.208 68 G HA3 -0.155 3.738 3.960 -0.111 0.000 0.208 68 G C 1.050 175.908 174.900 -0.070 0.000 1.159 68 G CA -0.071 44.987 45.100 -0.070 0.000 0.784 68 G HN 0.604 nan 8.290 nan 0.000 0.535 69 N N -0.498 118.155 118.700 -0.078 0.000 2.606 69 N HA 0.142 4.816 4.740 -0.111 0.000 0.208 69 N C 1.721 177.158 175.510 -0.121 0.000 1.046 69 N CA 1.494 54.506 53.050 -0.064 0.000 0.891 69 N CB 0.660 39.126 38.487 -0.035 0.000 1.344 69 N HN 0.280 nan 8.380 nan 0.000 0.437 70 G N 0.612 109.286 108.800 -0.210 0.000 2.391 70 G HA2 -0.248 3.646 3.960 -0.111 0.000 0.204 70 G HA3 -0.248 3.646 3.960 -0.111 0.000 0.204 70 G C 0.928 175.709 174.900 -0.199 0.000 1.012 70 G CA 0.454 45.231 45.100 -0.538 0.000 0.651 70 G HN 0.520 nan 8.290 nan 0.000 0.494 71 H N 1.607 120.634 119.070 -0.071 0.000 2.289 71 H HA -0.121 4.366 4.556 -0.115 0.000 0.296 71 H C 2.692 178.034 175.328 0.022 0.000 1.091 71 H CA 3.015 59.070 56.048 0.012 0.000 1.274 71 H CB -0.728 29.030 29.762 -0.006 0.000 1.364 71 H HN 0.484 nan 8.280 nan 0.000 0.490 72 G N -0.503 108.365 108.800 0.113 0.000 2.446 72 G HA2 -0.269 3.625 3.960 -0.111 0.000 0.217 72 G HA3 -0.269 3.625 3.960 -0.111 0.000 0.217 72 G C 1.828 176.715 174.900 -0.022 0.000 1.168 72 G CA 1.459 46.592 45.100 0.055 0.000 0.771 72 G HN 0.462 nan 8.290 nan 0.000 0.551 73 T N -0.176 114.346 114.554 -0.053 0.000 2.746 73 T HA -0.135 4.149 4.350 -0.111 0.000 0.267 73 T C 2.029 176.684 174.700 -0.075 0.000 1.039 73 T CA 1.295 63.340 62.100 -0.092 0.000 1.142 73 T CB -0.410 68.370 68.868 -0.147 0.000 0.866 73 T HN 0.406 nan 8.240 nan 0.000 0.444 74 H N 0.368 119.369 119.070 -0.114 0.000 2.319 74 H HA -0.096 4.392 4.556 -0.112 0.000 0.299 74 H C 2.325 177.571 175.328 -0.136 0.000 1.092 74 H CA 1.628 57.629 56.048 -0.077 0.000 1.302 74 H CB -0.521 29.257 29.762 0.026 0.000 1.373 74 H HN 0.352 nan 8.280 nan 0.000 0.497 75 C N 0.828 120.112 119.300 -0.027 0.000 2.425 75 C HA -0.019 4.375 4.460 -0.111 0.000 0.277 75 C C 3.218 178.157 174.990 -0.085 0.000 1.280 75 C CA 0.839 59.808 59.018 -0.081 0.000 1.744 75 C CB -1.178 26.498 27.740 -0.106 0.000 1.989 75 C HN 0.692 nan 8.230 nan 0.000 0.491 76 A N 0.829 123.604 122.820 -0.075 0.000 1.898 76 A HA 0.078 4.332 4.320 -0.111 0.000 0.216 76 A C 2.405 179.930 177.584 -0.099 0.000 1.181 76 A CA 2.010 54.006 52.037 -0.068 0.000 0.620 76 A CB -1.163 17.802 19.000 -0.058 0.000 0.819 76 A HN 0.538 nan 8.150 nan 0.000 0.442 77 G N 0.020 108.732 108.800 -0.147 0.000 2.408 77 G HA2 -0.156 3.738 3.960 -0.111 0.000 0.217 77 G HA3 -0.156 3.738 3.960 -0.111 0.000 0.217 77 G C 1.510 176.324 174.900 -0.143 0.000 1.150 77 G CA 1.055 46.059 45.100 -0.160 0.000 0.776 77 G HN 0.474 nan 8.290 nan 0.000 0.542 78 I N 1.409 121.862 120.570 -0.196 0.000 2.127 78 I HA -0.228 3.876 4.170 -0.111 0.000 0.241 78 I C 3.282 179.289 176.117 -0.184 0.000 1.075 78 I CA 1.248 62.403 61.300 -0.242 0.000 1.334 78 I CB -0.212 37.578 38.000 -0.350 0.000 1.040 78 I HN 0.245 nan 8.210 nan 0.000 0.405 79 A N 0.072 122.812 122.820 -0.132 0.000 1.898 79 A HA 0.172 4.426 4.320 -0.111 0.000 0.216 79 A C 1.825 179.386 177.584 -0.039 0.000 1.181 79 A CA 1.803 53.798 52.037 -0.071 0.000 0.620 79 A CB -0.321 18.655 19.000 -0.040 0.000 0.819 79 A HN 0.491 nan 8.150 nan 0.000 0.442 80 A N -2.098 120.693 122.820 -0.050 0.000 2.519 80 A HA 0.628 4.882 4.320 -0.111 0.000 0.236 80 A C 0.521 178.075 177.584 -0.051 0.000 0.875 80 A CA 0.412 52.421 52.037 -0.046 0.000 1.172 80 A CB -0.855 18.127 19.000 -0.030 0.000 1.211 80 A HN 1.279 nan 8.150 nan 0.000 0.454 81 A N 0.219 123.009 122.820 -0.050 0.000 2.531 81 A HA 0.463 4.717 4.320 -0.111 0.000 0.236 81 A C 0.624 178.188 177.584 -0.033 0.000 1.062 81 A CA 0.232 52.250 52.037 -0.031 0.000 0.760 81 A CB -0.099 18.904 19.000 0.004 0.000 0.995 81 A HN 1.009 nan 8.150 nan 0.000 0.501 82 V N 3.049 122.957 119.914 -0.011 0.000 2.617 82 V HA 0.180 4.233 4.120 -0.111 0.000 0.304 82 V C 0.906 176.981 176.094 -0.031 0.000 1.040 82 V CA 0.639 62.925 62.300 -0.023 0.000 1.149 82 V CB 0.230 32.058 31.823 0.009 0.000 0.914 82 V HN 0.952 nan 8.190 nan 0.000 0.487 83 T N 4.011 118.515 114.554 -0.084 0.000 2.932 83 T HA 0.393 4.677 4.350 -0.111 0.000 0.289 83 T C 0.603 175.263 174.700 -0.067 0.000 1.039 83 T CA -0.367 61.666 62.100 -0.112 0.000 1.024 83 T CB 0.998 69.683 68.868 -0.305 0.000 1.090 83 T HN 0.793 nan 8.240 nan 0.000 0.496 84 N N 2.010 120.691 118.700 -0.033 0.000 2.735 84 N HA -0.165 4.508 4.740 -0.111 0.000 0.248 84 N C 0.114 175.608 175.510 -0.026 0.000 1.083 84 N CA 0.900 53.947 53.050 -0.006 0.000 0.703 84 N CB -0.921 37.584 38.487 0.029 0.000 1.005 84 N HN 0.685 nan 8.380 nan 0.000 0.550 85 N N -1.451 117.239 118.700 -0.016 0.000 2.291 85 N HA 0.159 4.832 4.740 -0.111 0.000 0.244 85 N C -0.435 175.071 175.510 -0.006 0.000 1.216 85 N CA 0.375 53.419 53.050 -0.011 0.000 0.879 85 N CB 0.118 38.605 38.487 0.000 0.000 1.167 85 N HN 0.112 nan 8.380 nan 0.000 0.515 86 S N -0.817 114.874 115.700 -0.015 0.000 3.473 86 S HA -0.144 4.259 4.470 -0.111 0.000 0.339 86 S C -0.417 174.161 174.600 -0.038 0.000 1.148 86 S CA 1.356 59.538 58.200 -0.029 0.000 0.969 86 S CB -1.836 61.349 63.200 -0.024 0.000 0.936 86 S HN 0.704 nan 8.310 nan 0.000 0.530 87 T N 0.171 114.715 114.554 -0.018 0.000 2.952 87 T HA 0.631 4.915 4.350 -0.111 0.000 0.305 87 T C 0.860 175.575 174.700 0.024 0.000 1.064 87 T CA 0.082 62.185 62.100 0.006 0.000 1.008 87 T CB 1.826 70.745 68.868 0.086 0.000 1.078 87 T HN 0.987 nan 8.240 nan 0.000 0.459 88 G N 2.923 111.680 108.800 -0.071 0.000 2.622 88 G HA2 -0.232 3.661 3.960 -0.111 0.000 0.307 88 G HA3 -0.232 3.661 3.960 -0.111 0.000 0.307 88 G C -0.205 174.757 174.900 0.104 0.000 1.226 88 G CA 0.537 45.605 45.100 -0.054 0.000 0.997 88 G HN 0.817 nan 8.290 nan 0.000 0.551 89 I N 1.360 122.078 120.570 0.247 0.000 3.100 89 I HA 0.696 4.799 4.170 -0.111 0.000 0.312 89 I C 0.741 176.981 176.117 0.205 0.000 1.063 89 I CA -0.164 61.307 61.300 0.284 0.000 1.031 89 I CB 2.002 40.184 38.000 0.303 0.000 1.243 89 I HN 0.997 nan 8.210 nan 0.000 0.483 90 A N 1.911 124.890 122.820 0.265 0.000 2.276 90 A HA 0.727 4.981 4.320 -0.111 0.000 0.316 90 A C 0.021 177.709 177.584 0.174 0.000 1.229 90 A CA -0.367 51.785 52.037 0.192 0.000 0.851 90 A CB 0.367 19.560 19.000 0.322 0.000 1.165 90 A HN 0.791 nan 8.150 nan 0.000 0.513 91 G N 0.705 109.524 108.800 0.031 0.000 2.507 91 G HA2 0.413 4.307 3.960 -0.111 0.000 0.271 91 G HA3 0.413 4.307 3.960 -0.111 0.000 0.271 91 G C 0.753 175.721 174.900 0.114 0.000 1.189 91 G CA 0.331 45.443 45.100 0.019 0.000 0.859 91 G HN 0.618 nan 8.290 nan 0.000 0.542 92 T N 0.710 115.343 114.554 0.131 0.000 2.746 92 T HA 0.064 4.347 4.350 -0.111 0.000 0.267 92 T C 1.321 176.191 174.700 0.283 0.000 1.039 92 T CA 1.656 63.915 62.100 0.264 0.000 1.142 92 T CB -0.032 68.924 68.868 0.146 0.000 0.866 92 T HN 0.760 nan 8.240 nan 0.000 0.444 93 A N 1.385 124.251 122.820 0.076 0.000 2.536 93 A HA 0.608 4.862 4.320 -0.111 0.000 0.329 93 A C -2.064 175.444 177.584 -0.128 0.000 1.321 93 A CA -1.426 50.618 52.037 0.012 0.000 0.804 93 A CB 1.084 20.109 19.000 0.043 0.000 1.126 93 A HN 0.056 nan 8.150 nan 0.000 0.480 94 P HA -0.098 nan 4.420 nan 0.000 0.218 94 P C 0.813 178.004 177.300 -0.180 0.000 1.149 94 P CA 1.348 64.234 63.100 -0.356 0.000 0.817 94 P CB 0.246 31.586 31.700 -0.600 0.000 0.785 95 K N -1.259 119.065 120.400 -0.128 0.000 2.440 95 K HA 0.362 4.616 4.320 -0.111 0.000 0.206 95 K C 0.395 176.973 176.600 -0.036 0.000 1.025 95 K CA -0.386 55.861 56.287 -0.067 0.000 1.135 95 K CB 0.536 33.009 32.500 -0.044 0.000 0.856 95 K HN 0.045 nan 8.250 nan 0.000 0.502 96 A N 1.276 124.076 122.820 -0.034 0.000 2.286 96 A HA 0.436 4.689 4.320 -0.111 0.000 0.286 96 A C 0.231 177.810 177.584 -0.008 0.000 1.097 96 A CA -0.450 51.582 52.037 -0.009 0.000 0.821 96 A CB 0.577 19.578 19.000 0.001 0.000 1.076 96 A HN 0.215 nan 8.150 nan 0.000 0.490 97 S N 0.033 115.736 115.700 0.005 0.000 2.621 97 S HA 0.760 5.163 4.470 -0.111 0.000 0.302 97 S C -0.482 174.130 174.600 0.020 0.000 1.093 97 S CA -0.557 57.649 58.200 0.010 0.000 1.017 97 S CB 1.009 64.217 63.200 0.013 0.000 1.077 97 S HN 0.489 nan 8.310 nan 0.000 0.517 98 I N 1.425 122.010 120.570 0.024 0.000 2.392 98 I HA 0.385 4.489 4.170 -0.111 0.000 0.295 98 I C -0.915 175.237 176.117 0.057 0.000 0.985 98 I CA -0.766 60.555 61.300 0.036 0.000 1.221 98 I CB 1.619 39.632 38.000 0.023 0.000 1.366 98 I HN 0.510 nan 8.210 nan 0.000 0.467 99 L N 6.875 128.146 121.223 0.080 0.000 2.280 99 L HA 0.648 4.922 4.340 -0.111 0.000 0.287 99 L C -0.027 176.928 176.870 0.141 0.000 1.023 99 L CA -0.180 54.734 54.840 0.123 0.000 0.819 99 L CB 1.084 43.226 42.059 0.138 0.000 1.212 99 L HN 0.670 nan 8.230 nan 0.000 0.420 100 A N 5.522 128.420 122.820 0.129 0.000 2.310 100 A HA 0.626 4.879 4.320 -0.111 0.000 0.300 100 A C -0.767 176.902 177.584 0.142 0.000 1.269 100 A CA -0.406 51.695 52.037 0.107 0.000 0.909 100 A CB 0.226 19.259 19.000 0.056 0.000 1.144 100 A HN 0.484 nan 8.150 nan 0.000 0.540 101 V N 4.373 124.389 119.914 0.170 0.000 2.326 101 V HA 0.345 4.399 4.120 -0.111 0.000 0.281 101 V C 0.404 176.604 176.094 0.175 0.000 1.015 101 V CA -0.540 61.894 62.300 0.222 0.000 0.823 101 V CB 1.086 33.121 31.823 0.354 0.000 1.009 101 V HN 0.928 nan 8.190 nan 0.000 0.436 102 R N 3.763 124.330 120.500 0.112 0.000 2.202 102 R HA 0.470 4.743 4.340 -0.111 0.000 0.334 102 R C 0.502 176.895 176.300 0.153 0.000 1.036 102 R CA -0.051 56.095 56.100 0.077 0.000 0.878 102 R CB 1.258 31.543 30.300 -0.025 0.000 1.067 102 R HN 0.674 nan 8.270 nan 0.000 0.457 103 V N 2.391 122.383 119.914 0.129 0.000 3.497 103 V HA 0.327 4.380 4.120 -0.111 0.000 0.272 103 V C 0.023 176.141 176.094 0.039 0.000 1.474 103 V CA -0.156 62.218 62.300 0.123 0.000 1.025 103 V CB 0.069 31.956 31.823 0.107 0.000 0.820 103 V HN 0.444 nan 8.190 nan 0.000 0.437 104 L N 2.147 123.377 121.223 0.012 0.000 2.333 104 L HA 0.671 4.945 4.340 -0.111 0.000 0.269 104 L C -0.199 176.650 176.870 -0.036 0.000 1.010 104 L CA -0.822 53.997 54.840 -0.036 0.000 0.818 104 L CB 1.760 43.780 42.059 -0.065 0.000 1.306 104 L HN 0.312 nan 8.230 nan 0.000 0.430 105 D N -0.327 120.041 120.400 -0.052 0.000 2.478 105 D HA 0.060 4.633 4.640 -0.111 0.000 0.274 105 D C 0.570 176.838 176.300 -0.053 0.000 1.234 105 D CA -0.447 53.524 54.000 -0.049 0.000 1.069 105 D CB 0.303 41.074 40.800 -0.048 0.000 1.113 105 D HN 0.307 nan 8.370 nan 0.000 0.571 106 N N -0.822 117.849 118.700 -0.049 0.000 2.272 106 N HA -0.161 4.513 4.740 -0.111 0.000 0.185 106 N C 1.522 177.004 175.510 -0.047 0.000 1.014 106 N CA 1.536 54.557 53.050 -0.047 0.000 0.870 106 N CB -0.497 37.965 38.487 -0.042 0.000 0.975 106 N HN 0.583 nan 8.380 nan 0.000 0.433 107 S N -1.012 114.657 115.700 -0.052 0.000 2.603 107 S HA 0.209 4.613 4.470 -0.111 0.000 0.220 107 S C 1.309 175.863 174.600 -0.076 0.000 0.967 107 S CA 0.423 58.591 58.200 -0.054 0.000 0.920 107 S CB -0.092 63.077 63.200 -0.052 0.000 0.773 107 S HN 0.415 nan 8.310 nan 0.000 0.529 108 G N 1.040 109.786 108.800 -0.090 0.000 2.182 108 G HA2 -0.205 3.689 3.960 -0.111 0.000 0.248 108 G HA3 -0.205 3.689 3.960 -0.111 0.000 0.248 108 G C -0.002 174.809 174.900 -0.149 0.000 1.042 108 G CA 0.203 45.221 45.100 -0.137 0.000 0.775 108 G HN 1.377 nan 8.290 nan 0.000 0.501 109 S N -1.562 114.065 115.700 -0.123 0.000 2.634 109 S HA 1.005 5.408 4.470 -0.111 0.000 0.296 109 S C 0.249 174.766 174.600 -0.138 0.000 1.104 109 S CA 0.076 58.189 58.200 -0.145 0.000 0.920 109 S CB 2.908 66.027 63.200 -0.135 0.000 1.111 109 S HN 1.814 nan 8.310 nan 0.000 0.493 110 G N 0.117 108.803 108.800 -0.190 0.000 2.706 110 G HA2 0.695 4.588 3.960 -0.111 0.000 0.307 110 G HA3 0.695 4.588 3.960 -0.111 0.000 0.307 110 G C -0.915 173.852 174.900 -0.222 0.000 1.307 110 G CA -0.138 44.862 45.100 -0.166 0.000 0.790 110 G HN 1.195 nan 8.290 nan 0.000 0.503 111 T N -2.736 111.725 114.554 -0.155 0.000 2.925 111 T HA 0.355 4.638 4.350 -0.111 0.000 0.285 111 T C 0.483 175.138 174.700 -0.077 0.000 1.021 111 T CA -0.562 61.461 62.100 -0.128 0.000 1.042 111 T CB 2.017 70.871 68.868 -0.023 0.000 1.037 111 T HN 0.553 nan 8.240 nan 0.000 0.481 112 W N 0.907 122.208 121.300 0.001 0.000 2.421 112 W HA -0.107 4.490 4.660 -0.105 0.000 0.270 112 W C 2.796 179.305 176.519 -0.016 0.000 1.233 112 W CA 0.907 58.254 57.345 0.004 0.000 1.226 112 W CB -0.225 29.240 29.460 0.008 0.000 1.121 112 W HN 0.962 nan 8.180 nan 0.000 0.579 113 T N -2.764 111.908 114.554 0.196 0.000 2.857 113 T HA -0.033 4.250 4.350 -0.111 0.000 0.266 113 T C 1.877 176.587 174.700 0.015 0.000 1.048 113 T CA 1.216 63.368 62.100 0.087 0.000 1.139 113 T CB -0.677 68.225 68.868 0.058 0.000 0.874 113 T HN 0.058 nan 8.240 nan 0.000 0.455 114 A N 1.309 124.139 122.820 0.017 0.000 1.898 114 A HA 0.130 4.384 4.320 -0.111 0.000 0.216 114 A C 2.622 180.155 177.584 -0.084 0.000 1.181 114 A CA 1.398 53.410 52.037 -0.041 0.000 0.620 114 A CB -1.082 17.945 19.000 0.045 0.000 0.819 114 A HN 0.391 nan 8.150 nan 0.000 0.442 115 V N 0.089 120.026 119.914 0.039 0.000 2.255 115 V HA -0.296 3.757 4.120 -0.111 0.000 0.247 115 V C 3.065 179.208 176.094 0.082 0.000 1.051 115 V CA 2.120 64.488 62.300 0.114 0.000 1.018 115 V CB -1.375 30.611 31.823 0.271 0.000 0.641 115 V HN 0.608 nan 8.190 nan 0.000 0.445 116 A N 0.172 123.044 122.820 0.087 0.000 1.902 116 A HA -0.277 3.977 4.320 -0.111 0.000 0.217 116 A C 2.051 179.569 177.584 -0.110 0.000 1.181 116 A CA 2.321 54.366 52.037 0.013 0.000 0.623 116 A CB -0.904 18.102 19.000 0.011 0.000 0.818 116 A HN 0.708 nan 8.150 nan 0.000 0.443 117 N N -0.423 118.127 118.700 -0.250 0.000 2.120 117 N HA -0.093 4.580 4.740 -0.111 0.000 0.188 117 N C 1.886 177.032 175.510 -0.606 0.000 1.024 117 N CA 0.919 53.668 53.050 -0.502 0.000 0.852 117 N CB -0.336 37.635 38.487 -0.861 0.000 1.003 117 N HN 0.490 nan 8.380 nan 0.000 0.424 118 G N 1.537 109.993 108.800 -0.573 0.000 2.446 118 G HA2 -0.229 3.664 3.960 -0.111 0.000 0.217 118 G HA3 -0.229 3.664 3.960 -0.111 0.000 0.217 118 G C 1.467 176.453 174.900 0.144 0.000 1.168 118 G CA 0.644 45.683 45.100 -0.102 0.000 0.771 118 G HN 0.195 nan 8.290 nan 0.000 0.551 119 I N 0.653 121.275 120.570 0.086 0.000 2.127 119 I HA -0.211 3.892 4.170 -0.111 0.000 0.241 119 I C 3.034 179.245 176.117 0.158 0.000 1.075 119 I CA 1.685 63.069 61.300 0.140 0.000 1.334 119 I CB -0.784 37.294 38.000 0.130 0.000 1.040 119 I HN 0.111 nan 8.210 nan 0.000 0.405 120 T N -0.008 114.593 114.554 0.079 0.000 2.652 120 T HA -0.286 3.998 4.350 -0.111 0.000 0.267 120 T C 1.785 176.576 174.700 0.151 0.000 1.039 120 T CA 1.951 64.074 62.100 0.038 0.000 1.153 120 T CB -0.574 68.168 68.868 -0.210 0.000 0.863 120 T HN 0.402 nan 8.240 nan 0.000 0.428 121 Y N 1.955 122.294 120.300 0.065 0.000 2.128 121 Y HA -0.105 4.377 4.550 -0.114 0.000 0.284 121 Y C 2.534 178.532 175.900 0.163 0.000 1.154 121 Y CA 1.229 59.420 58.100 0.151 0.000 1.149 121 Y CB -0.668 37.989 38.460 0.328 0.000 0.976 121 Y HN 0.181 nan 8.280 nan 0.000 0.505 122 A N 0.654 123.606 122.820 0.219 0.000 1.940 122 A HA -0.170 4.083 4.320 -0.111 0.000 0.219 122 A C 2.400 180.004 177.584 0.034 0.000 1.176 122 A CA 2.010 54.111 52.037 0.106 0.000 0.631 122 A CB -1.533 17.594 19.000 0.211 0.000 0.814 122 A HN 0.663 nan 8.150 nan 0.000 0.446 123 A N 0.066 122.948 122.820 0.103 0.000 1.873 123 A HA -0.168 4.085 4.320 -0.111 0.000 0.215 123 A C 1.748 179.360 177.584 0.046 0.000 1.186 123 A CA 1.802 53.898 52.037 0.098 0.000 0.616 123 A CB -0.600 18.526 19.000 0.208 0.000 0.823 123 A HN 0.448 nan 8.150 nan 0.000 0.442 124 D N -0.214 120.228 120.400 0.071 0.000 2.218 124 D HA -0.105 4.469 4.640 -0.111 0.000 0.204 124 D C 1.638 177.870 176.300 -0.115 0.000 0.976 124 D CA 0.905 54.906 54.000 0.001 0.000 0.853 124 D CB -0.228 40.584 40.800 0.020 0.000 0.939 124 D HN 0.388 nan 8.370 nan 0.000 0.481 125 Q N -0.372 119.299 119.800 -0.216 0.000 2.444 125 Q HA 0.150 4.423 4.340 -0.111 0.000 0.206 125 Q C 1.090 177.028 176.000 -0.103 0.000 0.948 125 Q CA 0.483 56.152 55.803 -0.223 0.000 0.946 125 Q CB 0.464 28.980 28.738 -0.370 0.000 1.027 125 Q HN 0.329 nan 8.270 nan 0.000 0.513 126 G N 1.099 109.858 108.800 -0.069 0.000 2.198 126 G HA2 -0.284 3.610 3.960 -0.111 0.000 0.257 126 G HA3 -0.284 3.610 3.960 -0.111 0.000 0.257 126 G C 0.218 175.106 174.900 -0.021 0.000 1.042 126 G CA 0.185 45.260 45.100 -0.043 0.000 0.791 126 G HN 0.520 nan 8.290 nan 0.000 0.502 127 A N -0.380 122.436 122.820 -0.006 0.000 2.476 127 A HA 0.598 4.852 4.320 -0.111 0.000 0.275 127 A C 1.303 178.901 177.584 0.023 0.000 1.133 127 A CA 0.990 53.041 52.037 0.024 0.000 0.797 127 A CB 0.205 19.239 19.000 0.056 0.000 1.081 127 A HN 0.480 nan 8.150 nan 0.000 0.510 128 K N 1.210 121.620 120.400 0.018 0.000 2.365 128 K HA 0.086 4.339 4.320 -0.111 0.000 0.199 128 K C -0.196 176.429 176.600 0.041 0.000 1.045 128 K CA 0.792 57.087 56.287 0.013 0.000 0.962 128 K CB 0.078 32.583 32.500 0.007 0.000 0.759 128 K HN 0.530 nan 8.250 nan 0.000 0.469 129 V N 1.280 121.229 119.914 0.060 0.000 2.760 129 V HA 0.372 4.426 4.120 -0.111 0.000 0.309 129 V C -0.882 175.268 176.094 0.094 0.000 1.077 129 V CA -0.873 61.477 62.300 0.084 0.000 0.910 129 V CB 2.163 34.031 31.823 0.074 0.000 1.008 129 V HN -0.011 nan 8.190 nan 0.000 0.424 130 I N 2.795 123.435 120.570 0.116 0.000 2.418 130 I HA 0.458 4.562 4.170 -0.111 0.000 0.287 130 I C -0.098 176.093 176.117 0.124 0.000 1.008 130 I CA -0.217 61.159 61.300 0.127 0.000 1.104 130 I CB 2.008 40.096 38.000 0.147 0.000 1.264 130 I HN 0.579 nan 8.210 nan 0.000 0.438 131 S N 7.412 123.180 115.700 0.115 0.000 2.433 131 S HA 0.668 5.071 4.470 -0.111 0.000 0.310 131 S C -0.704 173.969 174.600 0.121 0.000 1.097 131 S CA -0.481 57.782 58.200 0.105 0.000 1.103 131 S CB 0.470 63.718 63.200 0.079 0.000 0.992 131 S HN 0.481 nan 8.310 nan 0.000 0.469 132 L N 4.655 125.954 121.223 0.128 0.000 2.366 132 L HA 0.396 4.670 4.340 -0.111 0.000 0.266 132 L C 0.104 177.060 176.870 0.144 0.000 1.010 132 L CA -0.318 54.610 54.840 0.147 0.000 0.879 132 L CB 1.649 43.806 42.059 0.163 0.000 1.228 132 L HN 0.539 nan 8.230 nan 0.000 0.439 133 S N 4.598 120.395 115.700 0.162 0.000 3.266 133 S HA 0.524 4.927 4.470 -0.111 0.000 0.209 133 S C -0.432 174.286 174.600 0.196 0.000 1.409 133 S CA -0.420 57.897 58.200 0.194 0.000 1.179 133 S CB -0.511 62.836 63.200 0.245 0.000 1.218 133 S HN 0.421 nan 8.310 nan 0.000 0.514 134 L N -2.408 118.895 121.223 0.132 0.000 2.710 134 L HA 1.037 5.311 4.340 -0.111 0.000 0.260 134 L C -0.621 176.329 176.870 0.133 0.000 0.993 134 L CA -0.663 54.223 54.840 0.077 0.000 0.877 134 L CB 0.971 43.058 42.059 0.047 0.000 1.461 134 L HN 0.108 nan 8.230 nan 0.000 0.413 135 G N -1.123 107.744 108.800 0.112 0.000 2.579 135 G HA2 0.711 4.604 3.960 -0.111 0.000 0.292 135 G HA3 0.711 4.604 3.960 -0.111 0.000 0.292 135 G C -1.421 173.602 174.900 0.206 0.000 1.484 135 G CA -0.103 45.137 45.100 0.235 0.000 0.813 135 G HN 1.124 nan 8.290 nan 0.000 0.515 136 G N -1.492 107.578 108.800 0.451 0.000 2.605 136 G HA2 0.633 4.527 3.960 -0.111 0.000 0.296 136 G HA3 0.633 4.527 3.960 -0.111 0.000 0.296 136 G C 0.772 175.917 174.900 0.408 0.000 1.304 136 G CA 0.599 45.957 45.100 0.430 0.000 0.941 136 G HN 1.335 nan 8.290 nan 0.000 0.475 137 T N -2.557 112.167 114.554 0.283 0.000 3.129 137 T HA 0.218 4.502 4.350 -0.111 0.000 0.251 137 T C 0.413 175.274 174.700 0.269 0.000 1.117 137 T CA 0.252 62.490 62.100 0.230 0.000 1.034 137 T CB 0.044 68.982 68.868 0.118 0.000 0.968 137 T HN 0.295 nan 8.240 nan 0.000 0.526 138 V N 1.133 121.198 119.914 0.251 0.000 2.588 138 V HA 0.742 4.795 4.120 -0.111 0.000 0.304 138 V C 0.900 176.791 176.094 -0.338 0.000 1.042 138 V CA -1.032 61.260 62.300 -0.015 0.000 0.877 138 V CB 1.478 33.343 31.823 0.071 0.000 0.996 138 V HN 0.496 nan 8.190 nan 0.000 0.425 139 G N 2.481 110.680 108.800 -1.001 0.000 2.588 139 G HA2 0.456 4.349 3.960 -0.111 0.000 0.281 139 G HA3 0.456 4.349 3.960 -0.111 0.000 0.281 139 G C -0.481 174.051 174.900 -0.614 0.000 1.236 139 G CA -0.309 44.079 45.100 -1.187 0.000 0.969 139 G HN 0.714 nan 8.290 nan 0.000 0.504 140 N N -1.534 116.889 118.700 -0.462 0.000 2.666 140 N HA 0.012 4.685 4.740 -0.111 0.000 0.260 140 N C 0.722 176.101 175.510 -0.219 0.000 1.077 140 N CA -0.339 52.510 53.050 -0.334 0.000 1.026 140 N CB 1.473 39.620 38.487 -0.568 0.000 1.653 140 N HN 0.198 nan 8.380 nan 0.000 0.533 141 S N 1.856 117.462 115.700 -0.156 0.000 2.374 141 S HA -0.118 4.286 4.470 -0.111 0.000 0.227 141 S C 1.723 176.242 174.600 -0.136 0.000 1.037 141 S CA 2.009 60.127 58.200 -0.137 0.000 1.024 141 S CB -0.321 62.823 63.200 -0.093 0.000 0.861 141 S HN 0.755 nan 8.310 nan 0.000 0.456 142 G N 1.218 109.952 108.800 -0.109 0.000 2.418 142 G HA2 -0.168 3.726 3.960 -0.111 0.000 0.217 142 G HA3 -0.168 3.726 3.960 -0.111 0.000 0.217 142 G C 1.376 176.218 174.900 -0.097 0.000 1.158 142 G CA 0.924 45.972 45.100 -0.086 0.000 0.771 142 G HN 0.427 nan 8.290 nan 0.000 0.545 143 L N 0.403 121.550 121.223 -0.127 0.000 1.994 143 L HA -0.053 4.220 4.340 -0.111 0.000 0.208 143 L C 2.889 179.681 176.870 -0.131 0.000 1.071 143 L CA 2.691 57.470 54.840 -0.102 0.000 0.745 143 L CB -0.771 41.131 42.059 -0.261 0.000 0.892 143 L HN 0.407 nan 8.230 nan 0.000 0.431 144 Q N -1.371 118.222 119.800 -0.346 0.000 2.096 144 Q HA -0.282 3.992 4.340 -0.111 0.000 0.204 144 Q C 2.318 178.124 176.000 -0.323 0.000 0.982 144 Q CA 1.874 57.246 55.803 -0.719 0.000 0.850 144 Q CB -0.284 27.901 28.738 -0.922 0.000 0.901 144 Q HN 0.550 nan 8.270 nan 0.000 0.422 145 Q N -0.074 119.612 119.800 -0.190 0.000 2.050 145 Q HA -0.159 4.115 4.340 -0.111 0.000 0.202 145 Q C 1.928 177.923 176.000 -0.008 0.000 0.980 145 Q CA 1.813 57.568 55.803 -0.080 0.000 0.840 145 Q CB -0.374 28.325 28.738 -0.065 0.000 0.898 145 Q HN 0.508 nan 8.270 nan 0.000 0.424 146 A N -0.164 122.641 122.820 -0.025 0.000 1.902 146 A HA -0.118 4.136 4.320 -0.111 0.000 0.217 146 A C 2.403 180.060 177.584 0.122 0.000 1.181 146 A CA 1.575 53.630 52.037 0.030 0.000 0.623 146 A CB -0.736 18.262 19.000 -0.003 0.000 0.818 146 A HN 0.247 nan 8.150 nan 0.000 0.443 147 V N 0.819 120.778 119.914 0.076 0.000 2.287 147 V HA -0.336 3.718 4.120 -0.111 0.000 0.248 147 V C 2.151 178.333 176.094 0.148 0.000 1.053 147 V CA 2.460 64.829 62.300 0.116 0.000 1.027 147 V CB -1.130 30.749 31.823 0.093 0.000 0.646 147 V HN 0.678 nan 8.190 nan 0.000 0.447 148 N N -1.403 117.350 118.700 0.089 0.000 2.309 148 N HA -0.182 4.492 4.740 -0.111 0.000 0.182 148 N C 1.849 177.480 175.510 0.201 0.000 1.018 148 N CA 1.202 54.334 53.050 0.137 0.000 0.876 148 N CB -0.239 38.284 38.487 0.060 0.000 0.972 148 N HN 0.639 nan 8.380 nan 0.000 0.434 149 Y N 1.651 121.985 120.300 0.056 0.000 2.145 149 Y HA -0.166 4.314 4.550 -0.117 0.000 0.286 149 Y C 2.328 178.268 175.900 0.065 0.000 1.145 149 Y CA 1.629 59.756 58.100 0.044 0.000 1.148 149 Y CB -0.275 38.198 38.460 0.022 0.000 0.981 149 Y HN 0.024 nan 8.280 nan 0.000 0.507 150 A N 0.644 123.635 122.820 0.285 0.000 1.929 150 A HA -0.188 4.065 4.320 -0.111 0.000 0.216 150 A C 2.251 179.909 177.584 0.124 0.000 1.176 150 A CA 1.220 53.365 52.037 0.180 0.000 0.628 150 A CB -1.589 17.550 19.000 0.231 0.000 0.816 150 A HN 0.869 nan 8.150 nan 0.000 0.444 151 W N 1.226 122.529 121.300 0.006 0.000 2.355 151 W HA -0.209 4.407 4.660 -0.073 0.000 0.309 151 W C 1.533 178.021 176.519 -0.052 0.000 1.206 151 W CA 1.865 59.202 57.345 -0.013 0.000 1.284 151 W CB -0.426 29.035 29.460 0.003 0.000 1.145 151 W HN 0.466 nan 8.180 nan 0.000 0.502 152 N N 0.446 119.120 118.700 -0.043 0.000 2.205 152 N HA -0.187 4.487 4.740 -0.111 0.000 0.186 152 N C 1.666 177.007 175.510 -0.282 0.000 1.015 152 N CA 1.622 54.565 53.050 -0.178 0.000 0.862 152 N CB -0.354 38.087 38.487 -0.077 0.000 0.986 152 N HN -0.025 nan 8.380 nan 0.000 0.429 153 K N -0.453 119.752 120.400 -0.325 0.000 2.486 153 K HA 0.081 4.335 4.320 -0.111 0.000 0.194 153 K C 0.617 177.064 176.600 -0.256 0.000 1.033 153 K CA 0.647 56.743 56.287 -0.318 0.000 1.004 153 K CB 0.255 32.521 32.500 -0.390 0.000 0.798 153 K HN 0.333 nan 8.250 nan 0.000 0.495 154 G N 1.689 110.298 108.800 -0.318 0.000 2.141 154 G HA2 -0.205 3.689 3.960 -0.111 0.000 0.195 154 G HA3 -0.205 3.689 3.960 -0.111 0.000 0.195 154 G C -0.182 174.578 174.900 -0.234 0.000 1.012 154 G CA 0.320 45.212 45.100 -0.347 0.000 0.696 154 G HN 0.240 nan 8.290 nan 0.000 0.508 155 S N -0.289 115.322 115.700 -0.148 0.000 2.433 155 S HA 0.650 5.054 4.470 -0.111 0.000 0.310 155 S C 0.628 175.299 174.600 0.117 0.000 1.097 155 S CA -0.364 57.831 58.200 -0.009 0.000 1.103 155 S CB 1.357 64.572 63.200 0.024 0.000 0.992 155 S HN 0.893 nan 8.310 nan 0.000 0.469 156 V N 5.585 125.588 119.914 0.149 0.000 2.637 156 V HA 0.256 4.310 4.120 -0.111 0.000 0.296 156 V C 0.070 176.315 176.094 0.251 0.000 1.046 156 V CA -0.327 62.158 62.300 0.308 0.000 1.066 156 V CB 1.278 33.238 31.823 0.228 0.000 0.968 156 V HN 0.701 nan 8.190 nan 0.000 0.483 157 V N 5.838 125.916 119.914 0.274 0.000 2.370 157 V HA 0.439 4.492 4.120 -0.111 0.000 0.283 157 V C -0.171 175.999 176.094 0.126 0.000 1.023 157 V CA -0.412 61.998 62.300 0.184 0.000 0.857 157 V CB 1.709 33.644 31.823 0.186 0.000 0.985 157 V HN 0.620 nan 8.190 nan 0.000 0.443 158 V N 4.015 123.998 119.914 0.116 0.000 2.540 158 V HA 0.927 4.980 4.120 -0.111 0.000 0.302 158 V C 0.124 176.275 176.094 0.095 0.000 1.035 158 V CA -0.412 61.942 62.300 0.090 0.000 0.873 158 V CB 1.641 33.516 31.823 0.087 0.000 0.992 158 V HN 1.002 nan 8.190 nan 0.000 0.428 159 A N 3.337 126.207 122.820 0.083 0.000 2.515 159 A HA 0.924 5.177 4.320 -0.111 0.000 0.298 159 A C -0.139 177.496 177.584 0.085 0.000 1.059 159 A CA -0.336 51.758 52.037 0.095 0.000 0.698 159 A CB 1.623 20.683 19.000 0.102 0.000 1.289 159 A HN 1.485 nan 8.150 nan 0.000 0.404 160 A N 0.834 123.713 122.820 0.098 0.000 2.520 160 A HA 0.500 4.754 4.320 -0.111 0.000 0.245 160 A C 1.361 178.994 177.584 0.082 0.000 1.072 160 A CA 0.411 52.506 52.037 0.096 0.000 0.761 160 A CB -0.105 18.960 19.000 0.108 0.000 1.004 160 A HN 2.155 nan 8.150 nan 0.000 0.499 161 A N 2.554 125.425 122.820 0.085 0.000 2.067 161 A HA 0.438 4.692 4.320 -0.111 0.000 0.219 161 A C 1.475 179.095 177.584 0.059 0.000 1.158 161 A CA 1.605 53.684 52.037 0.069 0.000 0.661 161 A CB -0.807 18.252 19.000 0.098 0.000 0.801 161 A HN 2.818 nan 8.150 nan 0.000 0.452 162 G N -1.675 107.177 108.800 0.087 0.000 2.459 162 G HA2 -0.035 3.858 3.960 -0.111 0.000 0.685 162 G HA3 -0.035 3.858 3.960 -0.111 0.000 0.685 162 G C -0.592 174.395 174.900 0.145 0.000 1.303 162 G CA -0.286 44.865 45.100 0.085 0.000 0.907 162 G HN 0.379 nan 8.290 nan 0.000 0.632 163 N N 0.386 119.168 118.700 0.136 0.000 2.535 163 N HA 0.463 5.137 4.740 -0.111 0.000 0.294 163 N C 1.063 176.676 175.510 0.172 0.000 1.408 163 N CA 0.239 53.423 53.050 0.224 0.000 0.927 163 N CB 1.171 39.710 38.487 0.087 0.000 1.276 163 N HN 0.829 nan 8.380 nan 0.000 0.505 164 A N 0.213 123.106 122.820 0.123 0.000 2.348 164 A HA 0.422 4.675 4.320 -0.111 0.000 0.224 164 A C 1.598 179.229 177.584 0.078 0.000 1.227 164 A CA 0.214 52.297 52.037 0.077 0.000 0.885 164 A CB -0.126 18.892 19.000 0.030 0.000 0.933 164 A HN 0.323 nan 8.150 nan 0.000 0.506 165 G N 0.668 109.537 108.800 0.116 0.000 2.283 165 G HA2 -0.289 3.605 3.960 -0.111 0.000 0.280 165 G HA3 -0.289 3.605 3.960 -0.111 0.000 0.280 165 G C -0.120 174.859 174.900 0.131 0.000 1.029 165 G CA 0.944 46.127 45.100 0.137 0.000 0.840 165 G HN 1.262 nan 8.290 nan 0.000 0.505 166 N N -3.137 115.541 118.700 -0.037 0.000 3.344 166 N HA 0.601 5.275 4.740 -0.111 0.000 0.296 166 N C 0.621 175.794 175.510 -0.562 0.000 1.571 166 N CA 0.099 52.999 53.050 -0.249 0.000 0.844 166 N CB -0.032 38.387 38.487 -0.112 0.000 1.718 166 N HN 0.339 nan 8.380 nan 0.000 0.589 167 T N -3.852 110.390 114.554 -0.520 0.000 3.122 167 T HA 0.517 4.800 4.350 -0.111 0.000 0.250 167 T C 0.589 175.150 174.700 -0.231 0.000 1.067 167 T CA -0.092 61.743 62.100 -0.441 0.000 0.966 167 T CB -0.738 67.916 68.868 -0.355 0.000 1.002 167 T HN 0.774 nan 8.240 nan 0.000 0.542 168 A N 2.993 125.699 122.820 -0.189 0.000 2.477 168 A HA 0.558 4.811 4.320 -0.111 0.000 0.246 168 A C -2.155 175.304 177.584 -0.207 0.000 1.078 168 A CA -1.323 50.614 52.037 -0.167 0.000 0.770 168 A CB -0.249 18.682 19.000 -0.115 0.000 1.011 168 A HN 0.296 nan 8.150 nan 0.000 0.494 169 P HA 0.094 nan 4.420 nan 0.000 0.268 169 P C -0.473 176.553 177.300 -0.456 0.000 1.208 169 P CA 0.058 62.822 63.100 -0.561 0.000 0.777 169 P CB 0.439 31.466 31.700 -1.121 0.000 0.875 170 N N 1.115 119.502 118.700 -0.522 0.000 2.287 170 N HA 0.277 4.951 4.740 -0.111 0.000 0.289 170 N C -1.436 173.736 175.510 -0.562 0.000 1.066 170 N CA -0.381 52.469 53.050 -0.334 0.000 0.841 170 N CB 1.466 39.901 38.487 -0.087 0.000 1.599 170 N HN 0.295 nan 8.380 nan 0.000 0.476 171 Y N 1.035 121.302 120.300 -0.056 0.000 2.409 171 Y HA 0.366 4.898 4.550 -0.030 0.000 0.339 171 Y C -1.360 174.577 175.900 0.062 0.000 1.033 171 Y CA -1.599 56.378 58.100 -0.203 0.000 1.094 171 Y CB 1.608 39.828 38.460 -0.401 0.000 1.210 171 Y HN 0.426 nan 8.280 nan 0.000 0.456 172 P HA 0.018 nan 4.420 nan 0.000 0.249 172 P C 0.887 178.174 177.300 -0.022 0.000 1.229 172 P CA 0.803 63.950 63.100 0.078 0.000 0.788 172 P CB 0.202 32.063 31.700 0.267 0.000 1.072 173 A N 0.016 122.812 122.820 -0.040 0.000 1.948 173 A HA -0.245 4.009 4.320 -0.111 0.000 0.220 173 A C 2.180 179.694 177.584 -0.116 0.000 1.177 173 A CA 1.406 53.416 52.037 -0.044 0.000 0.636 173 A CB -1.946 17.042 19.000 -0.019 0.000 0.815 173 A HN 0.205 nan 8.150 nan 0.000 0.449 174 Y N -0.974 119.058 120.300 -0.446 0.000 2.421 174 Y HA -0.076 4.370 4.550 -0.173 0.000 0.292 174 Y C 0.056 175.829 175.900 -0.212 0.000 1.136 174 Y CA 0.204 58.044 58.100 -0.433 0.000 1.255 174 Y CB -0.183 37.789 38.460 -0.813 0.000 0.991 174 Y HN 0.331 nan 8.280 nan 0.000 0.552 175 Y N 0.685 120.962 120.300 -0.038 0.000 2.610 175 Y HA -0.022 4.512 4.550 -0.027 0.000 0.332 175 Y C 1.965 177.753 175.900 -0.186 0.000 1.201 175 Y CA -0.141 57.916 58.100 -0.072 0.000 1.465 175 Y CB 0.547 39.018 38.460 0.018 0.000 1.283 175 Y HN 0.101 nan 8.280 nan 0.000 0.563 176 S N 0.447 116.128 115.700 -0.032 0.000 2.453 176 S HA -0.167 4.237 4.470 -0.111 0.000 0.231 176 S C 1.094 175.558 174.600 -0.226 0.000 1.005 176 S CA 1.263 59.363 58.200 -0.166 0.000 0.949 176 S CB -0.456 62.639 63.200 -0.175 0.000 0.774 176 S HN 0.812 nan 8.310 nan 0.000 0.510 177 N N 1.607 120.161 118.700 -0.243 0.000 2.521 177 N HA 0.319 4.993 4.740 -0.111 0.000 0.188 177 N C 0.259 175.580 175.510 -0.316 0.000 1.146 177 N CA 0.336 53.103 53.050 -0.472 0.000 0.893 177 N CB 0.026 38.219 38.487 -0.490 0.000 0.975 177 N HN 0.570 nan 8.380 nan 0.000 0.451 178 A N 0.546 123.293 122.820 -0.122 0.000 2.293 178 A HA 0.464 4.718 4.320 -0.111 0.000 0.302 178 A C -0.106 177.426 177.584 -0.087 0.000 1.119 178 A CA -0.531 51.475 52.037 -0.051 0.000 0.823 178 A CB 0.508 19.535 19.000 0.044 0.000 1.097 178 A HN 0.138 nan 8.150 nan 0.000 0.491 179 I N 2.213 122.758 120.570 -0.042 0.000 2.308 179 I HA 0.305 4.409 4.170 -0.111 0.000 0.293 179 I C 0.813 176.933 176.117 0.006 0.000 1.078 179 I CA 0.135 61.421 61.300 -0.024 0.000 1.292 179 I CB 0.750 38.751 38.000 0.003 0.000 1.423 179 I HN 0.663 nan 8.210 nan 0.000 0.493 180 A N 6.988 129.808 122.820 -0.001 0.000 2.331 180 A HA 0.677 4.931 4.320 -0.111 0.000 0.283 180 A C -0.309 177.304 177.584 0.049 0.000 1.142 180 A CA -0.370 51.681 52.037 0.024 0.000 0.812 180 A CB 0.749 19.755 19.000 0.010 0.000 1.074 180 A HN 0.477 nan 8.150 nan 0.000 0.497 181 V N 1.866 121.816 119.914 0.061 0.000 2.444 181 V HA 0.643 4.696 4.120 -0.111 0.000 0.294 181 V C 0.573 176.720 176.094 0.087 0.000 1.022 181 V CA -0.323 62.011 62.300 0.057 0.000 0.850 181 V CB 0.973 32.824 31.823 0.046 0.000 0.992 181 V HN 1.206 nan 8.190 nan 0.000 0.426 182 A N 3.256 126.134 122.820 0.097 0.000 2.256 182 A HA 0.854 5.108 4.320 -0.111 0.000 0.318 182 A C 0.187 177.790 177.584 0.031 0.000 1.103 182 A CA -0.406 51.713 52.037 0.136 0.000 0.860 182 A CB 1.424 20.621 19.000 0.328 0.000 1.182 182 A HN 0.836 nan 8.150 nan 0.000 0.501 183 S N -0.653 115.075 115.700 0.047 0.000 2.472 183 S HA 0.697 5.100 4.470 -0.111 0.000 0.303 183 S C -0.001 174.545 174.600 -0.089 0.000 1.099 183 S CA 0.075 58.274 58.200 -0.001 0.000 1.077 183 S CB 0.647 63.924 63.200 0.130 0.000 1.031 183 S HN 1.205 nan 8.310 nan 0.000 0.487 184 T N 1.426 115.910 114.554 -0.116 0.000 2.940 184 T HA 0.686 4.970 4.350 -0.111 0.000 0.288 184 T C -0.630 174.067 174.700 -0.004 0.000 1.045 184 T CA -0.849 61.196 62.100 -0.091 0.000 1.018 184 T CB 1.268 70.042 68.868 -0.155 0.000 1.151 184 T HN 0.657 nan 8.240 nan 0.000 0.529 185 D N -0.092 120.320 120.400 0.019 0.000 2.589 185 D HA 0.250 4.823 4.640 -0.111 0.000 0.268 185 D C 1.017 177.346 176.300 0.048 0.000 1.182 185 D CA -0.691 53.353 54.000 0.074 0.000 1.087 185 D CB 0.046 40.849 40.800 0.006 0.000 1.186 185 D HN 0.411 nan 8.370 nan 0.000 0.620 186 Q N -0.748 118.887 119.800 -0.275 0.000 2.364 186 Q HA 0.075 4.348 4.340 -0.111 0.000 0.207 186 Q C 0.626 176.513 176.000 -0.189 0.000 0.970 186 Q CA 1.041 56.526 55.803 -0.529 0.000 0.888 186 Q CB -0.477 27.829 28.738 -0.720 0.000 0.951 186 Q HN 0.356 nan 8.270 nan 0.000 0.469 187 N N 0.523 119.162 118.700 -0.101 0.000 2.270 187 N HA -0.012 4.662 4.740 -0.111 0.000 0.198 187 N C -0.529 174.978 175.510 -0.005 0.000 1.117 187 N CA 0.299 53.321 53.050 -0.045 0.000 0.845 187 N CB 0.553 39.018 38.487 -0.036 0.000 0.980 187 N HN 0.076 nan 8.380 nan 0.000 0.486 188 D N 0.545 120.949 120.400 0.007 0.000 2.983 188 D HA -0.149 4.424 4.640 -0.111 0.000 0.225 188 D C -0.538 175.805 176.300 0.072 0.000 1.174 188 D CA 0.847 54.863 54.000 0.027 0.000 0.831 188 D CB -1.298 39.520 40.800 0.031 0.000 1.104 188 D HN 0.271 nan 8.370 nan 0.000 0.421 189 N N 0.816 119.546 118.700 0.051 0.000 2.513 189 N HA 0.098 4.772 4.740 -0.111 0.000 0.274 189 N C 0.426 175.973 175.510 0.061 0.000 1.189 189 N CA -0.239 52.855 53.050 0.073 0.000 0.975 189 N CB 0.760 39.258 38.487 0.020 0.000 1.157 189 N HN 0.163 nan 8.380 nan 0.000 0.465 190 K N 0.746 121.202 120.400 0.093 0.000 2.447 190 K HA 0.038 4.292 4.320 -0.111 0.000 0.281 190 K C -0.326 176.159 176.600 -0.191 0.000 1.031 190 K CA 0.003 56.286 56.287 -0.007 0.000 1.019 190 K CB 0.274 32.589 32.500 -0.308 0.000 0.918 190 K HN 0.408 nan 8.250 nan 0.000 0.476 191 S N 2.282 117.807 115.700 -0.290 0.000 2.560 191 S HA -0.066 4.338 4.470 -0.111 0.000 0.284 191 S C 1.387 175.607 174.600 -0.634 0.000 1.327 191 S CA -0.104 57.770 58.200 -0.543 0.000 1.055 191 S CB 1.137 63.722 63.200 -1.025 0.000 0.868 191 S HN 0.810 nan 8.310 nan 0.000 0.506 192 S N 2.582 117.996 115.700 -0.476 0.000 2.423 192 S HA -0.146 4.258 4.470 -0.111 0.000 0.231 192 S C 1.493 175.958 174.600 -0.226 0.000 1.014 192 S CA 1.021 59.060 58.200 -0.268 0.000 0.965 192 S CB -0.732 62.408 63.200 -0.100 0.000 0.785 192 S HN 0.838 nan 8.310 nan 0.000 0.495 193 F N 1.895 121.852 119.950 0.011 0.000 2.661 193 F HA 0.394 4.849 4.527 -0.119 0.000 0.298 193 F C 1.034 176.857 175.800 0.038 0.000 1.137 193 F CA -0.097 57.916 58.000 0.022 0.000 1.454 193 F CB -0.736 38.271 39.000 0.012 0.000 1.103 193 F HN 0.125 nan 8.300 nan 0.000 0.577 194 S N 1.252 116.804 115.700 -0.246 0.000 2.531 194 S HA 0.179 4.582 4.470 -0.111 0.000 0.279 194 S C 0.383 175.081 174.600 0.163 0.000 1.305 194 S CA -0.495 57.722 58.200 0.028 0.000 1.058 194 S CB 0.219 63.367 63.200 -0.086 0.000 0.899 194 S HN 0.304 nan 8.310 nan 0.000 0.493 195 T N 5.115 119.778 114.554 0.181 0.000 2.903 195 T HA 0.353 4.637 4.350 -0.111 0.000 0.314 195 T C -0.518 174.308 174.700 0.210 0.000 1.078 195 T CA 0.467 62.637 62.100 0.117 0.000 1.114 195 T CB -0.093 68.805 68.868 0.049 0.000 0.987 195 T HN 0.688 nan 8.240 nan 0.000 0.548 196 Y N -1.369 118.951 120.300 0.034 0.000 2.705 196 Y HA 0.780 5.265 4.550 -0.108 0.000 0.332 196 Y C -0.150 175.792 175.900 0.070 0.000 1.221 196 Y CA -0.790 57.351 58.100 0.068 0.000 1.059 196 Y CB 1.015 39.468 38.460 -0.011 0.000 1.298 196 Y HN 1.018 nan 8.280 nan 0.000 0.459 197 G N -0.088 108.847 108.800 0.224 0.000 2.362 197 G HA2 0.298 4.191 3.960 -0.111 0.000 0.288 197 G HA3 0.298 4.191 3.960 -0.111 0.000 0.288 197 G C -0.066 174.904 174.900 0.116 0.000 1.305 197 G CA -0.248 44.922 45.100 0.118 0.000 0.910 197 G HN 1.397 nan 8.290 nan 0.000 0.518 198 S N -0.794 114.946 115.700 0.067 0.000 2.428 198 S HA -0.041 4.362 4.470 -0.111 0.000 0.230 198 S C 2.649 177.271 174.600 0.037 0.000 1.014 198 S CA 2.218 60.446 58.200 0.047 0.000 0.957 198 S CB -0.229 62.985 63.200 0.023 0.000 0.784 198 S HN 2.136 nan 8.310 nan 0.000 0.499 199 V N 1.950 121.886 119.914 0.037 0.000 2.277 199 V HA -0.113 3.941 4.120 -0.111 0.000 0.253 199 V C 0.954 177.051 176.094 0.005 0.000 1.067 199 V CA 1.759 64.056 62.300 -0.005 0.000 1.047 199 V CB -0.938 30.962 31.823 0.127 0.000 0.649 199 V HN 0.454 nan 8.190 nan 0.000 0.447 200 V N 2.467 122.430 119.914 0.082 0.000 2.432 200 V HA 0.234 4.287 4.120 -0.111 0.000 0.271 200 V C 0.992 177.185 176.094 0.164 0.000 1.046 200 V CA 0.360 62.740 62.300 0.134 0.000 0.945 200 V CB 0.975 32.928 31.823 0.216 0.000 0.992 200 V HN 0.561 nan 8.190 nan 0.000 0.471 201 D N 3.123 123.590 120.400 0.112 0.000 2.197 201 D HA 0.106 4.680 4.640 -0.111 0.000 0.212 201 D C 0.332 176.707 176.300 0.125 0.000 0.963 201 D CA 1.108 55.161 54.000 0.089 0.000 0.864 201 D CB 0.991 41.802 40.800 0.018 0.000 1.009 201 D HN 0.354 nan 8.370 nan 0.000 0.479 202 V N -0.129 119.832 119.914 0.078 0.000 3.130 202 V HA 0.640 4.693 4.120 -0.111 0.000 0.310 202 V C -1.204 174.790 176.094 -0.167 0.000 1.158 202 V CA -0.900 61.373 62.300 -0.044 0.000 1.029 202 V CB 2.300 34.097 31.823 -0.044 0.000 1.057 202 V HN 0.178 nan 8.190 nan 0.000 0.436 203 A N 1.855 124.387 122.820 -0.481 0.000 2.356 203 A HA 1.054 5.308 4.320 -0.111 0.000 0.323 203 A C -0.464 176.892 177.584 -0.381 0.000 1.119 203 A CA 0.031 51.709 52.037 -0.598 0.000 0.790 203 A CB 1.781 19.933 19.000 -1.412 0.000 1.273 203 A HN 1.816 nan 8.150 nan 0.000 0.452 204 A N 1.316 123.972 122.820 -0.274 0.000 2.609 204 A HA 0.865 5.119 4.320 -0.111 0.000 0.291 204 A C -3.211 174.226 177.584 -0.245 0.000 1.096 204 A CA -1.614 50.284 52.037 -0.233 0.000 0.684 204 A CB 0.976 19.904 19.000 -0.120 0.000 1.282 204 A HN 0.495 nan 8.150 nan 0.000 0.412 205 P HA 0.280 nan 4.420 nan 0.000 0.263 205 P C 0.664 177.843 177.300 -0.201 0.000 1.195 205 P CA 0.893 63.801 63.100 -0.319 0.000 0.762 205 P CB 0.795 32.121 31.700 -0.624 0.000 0.799 206 G N 1.267 110.060 108.800 -0.012 0.000 3.581 206 G HA2 0.048 3.942 3.960 -0.111 0.000 0.248 206 G HA3 0.048 3.942 3.960 -0.111 0.000 0.248 206 G C -0.038 174.909 174.900 0.080 0.000 1.037 206 G CA 0.092 45.239 45.100 0.077 0.000 0.902 206 G HN 0.427 nan 8.290 nan 0.000 0.512 207 S N 0.333 116.091 115.700 0.097 0.000 2.452 207 S HA 0.361 4.764 4.470 -0.111 0.000 0.284 207 S C -0.270 174.264 174.600 -0.110 0.000 1.171 207 S CA -0.428 57.722 58.200 -0.083 0.000 1.064 207 S CB 0.139 63.372 63.200 0.056 0.000 0.967 207 S HN 0.407 nan 8.310 nan 0.000 0.484 208 W N 2.325 123.780 121.300 0.259 0.000 6.199 208 W HA -0.162 4.436 4.660 -0.103 0.000 0.416 208 W C -0.616 176.088 176.519 0.307 0.000 1.636 208 W CA -0.348 57.140 57.345 0.239 0.000 1.040 208 W CB -1.323 28.253 29.460 0.193 0.000 2.854 208 W HN 0.395 nan 8.180 nan 0.000 1.467 209 I N 1.084 121.785 120.570 0.218 0.000 2.342 209 I HA 0.157 4.261 4.170 -0.111 0.000 0.291 209 I C 0.349 176.684 176.117 0.363 0.000 1.010 209 I CA -1.161 60.295 61.300 0.259 0.000 1.308 209 I CB 0.267 38.387 38.000 0.200 0.000 1.400 209 I HN 0.044 nan 8.210 nan 0.000 0.488 210 Y N 5.352 125.754 120.300 0.169 0.000 2.327 210 Y HA 0.422 4.906 4.550 -0.111 0.000 0.336 210 Y C 0.517 176.415 175.900 -0.003 0.000 1.035 210 Y CA 0.569 58.747 58.100 0.130 0.000 1.165 210 Y CB 1.210 39.724 38.460 0.089 0.000 1.181 210 Y HN 0.711 nan 8.280 nan 0.000 0.494 211 S N 2.236 117.656 115.700 -0.467 0.000 2.752 211 S HA 0.419 4.822 4.470 -0.111 0.000 0.284 211 S C -1.049 173.352 174.600 -0.331 0.000 1.189 211 S CA -0.503 57.407 58.200 -0.484 0.000 0.835 211 S CB 0.761 63.358 63.200 -1.007 0.000 1.192 211 S HN 0.748 nan 8.310 nan 0.000 0.506 212 T N 0.648 115.022 114.554 -0.300 0.000 2.901 212 T HA 0.518 4.802 4.350 -0.111 0.000 0.301 212 T C -0.876 173.693 174.700 -0.219 0.000 1.012 212 T CA 0.056 61.860 62.100 -0.493 0.000 1.135 212 T CB 0.358 68.759 68.868 -0.778 0.000 0.936 212 T HN 0.543 nan 8.240 nan 0.000 0.539 213 Y N 2.769 122.893 120.300 -0.294 0.000 2.513 213 Y HA 0.467 4.949 4.550 -0.113 0.000 0.340 213 Y C -2.864 173.015 175.900 -0.034 0.000 1.055 213 Y CA -2.498 55.544 58.100 -0.096 0.000 1.020 213 Y CB 2.396 40.829 38.460 -0.046 0.000 1.301 213 Y HN 0.525 nan 8.280 nan 0.000 0.453 214 P HA 0.188 nan 4.420 nan 0.000 0.274 214 P C -1.060 176.214 177.300 -0.044 0.000 1.231 214 P CA -0.080 62.926 63.100 -0.156 0.000 0.790 214 P CB 0.751 32.301 31.700 -0.249 0.000 0.951 215 T N 1.863 116.407 114.554 -0.016 0.000 2.738 215 T HA 0.206 4.489 4.350 -0.111 0.000 0.298 215 T C 0.313 174.960 174.700 -0.089 0.000 0.962 215 T CA -0.113 61.957 62.100 -0.050 0.000 0.972 215 T CB -0.593 68.250 68.868 -0.043 0.000 0.928 215 T HN 0.432 nan 8.240 nan 0.000 0.474 216 S N 1.316 116.905 115.700 -0.184 0.000 3.698 216 S HA -0.144 4.259 4.470 -0.111 0.000 0.338 216 S C 0.517 174.892 174.600 -0.375 0.000 1.089 216 S CA 1.234 59.110 58.200 -0.540 0.000 0.991 216 S CB -1.456 61.545 63.200 -0.332 0.000 0.909 216 S HN 0.898 nan 8.310 nan 0.000 0.485 217 T N -1.259 113.175 114.554 -0.199 0.000 2.604 217 T HA 0.809 5.093 4.350 -0.111 0.000 0.267 217 T C -1.733 172.672 174.700 -0.493 0.000 0.923 217 T CA -0.437 61.570 62.100 -0.155 0.000 1.077 217 T CB 0.936 69.836 68.868 0.053 0.000 1.392 217 T HN 0.187 nan 8.240 nan 0.000 0.531 218 Y N -0.697 119.657 120.300 0.091 0.000 2.571 218 Y HA 0.737 5.220 4.550 -0.111 0.000 0.341 218 Y C -0.071 175.635 175.900 -0.322 0.000 1.076 218 Y CA -0.775 57.207 58.100 -0.197 0.000 1.029 218 Y CB 2.277 40.452 38.460 -0.475 0.000 1.308 218 Y HN 0.920 nan 8.280 nan 0.000 0.461 219 A N 0.738 123.328 122.820 -0.385 0.000 2.612 219 A HA 0.698 4.952 4.320 -0.111 0.000 0.293 219 A C -1.499 176.040 177.584 -0.075 0.000 1.075 219 A CA -0.743 51.132 52.037 -0.269 0.000 0.680 219 A CB 1.635 20.271 19.000 -0.607 0.000 1.279 219 A HN 0.538 nan 8.150 nan 0.000 0.411 220 S N 0.366 116.165 115.700 0.165 0.000 2.442 220 S HA 0.757 5.161 4.470 -0.111 0.000 0.297 220 S C -0.758 174.025 174.600 0.304 0.000 1.131 220 S CA -0.376 58.072 58.200 0.413 0.000 1.092 220 S CB -0.237 63.328 63.200 0.607 0.000 0.998 220 S HN 0.571 nan 8.310 nan 0.000 0.478 221 L N 3.157 124.444 121.223 0.106 0.000 2.333 221 L HA 0.626 4.899 4.340 -0.111 0.000 0.263 221 L C -0.264 176.350 176.870 -0.427 0.000 1.014 221 L CA -0.756 53.981 54.840 -0.171 0.000 0.820 221 L CB 2.555 44.304 42.059 -0.516 0.000 1.352 221 L HN 0.536 nan 8.230 nan 0.000 0.421 222 S N -0.233 115.057 115.700 -0.683 0.000 2.568 222 S HA 0.964 5.367 4.470 -0.111 0.000 0.302 222 S C -0.217 174.028 174.600 -0.592 0.000 1.082 222 S CA -0.406 57.345 58.200 -0.748 0.000 1.009 222 S CB 2.106 64.648 63.200 -1.098 0.000 1.069 222 S HN 0.969 nan 8.310 nan 0.000 0.500 223 G N 0.269 108.770 108.800 -0.498 0.000 2.336 223 G HA2 0.263 4.156 3.960 -0.111 0.000 0.300 223 G HA3 0.263 4.156 3.960 -0.111 0.000 0.300 223 G C 0.372 175.297 174.900 0.041 0.000 1.375 223 G CA -0.008 44.798 45.100 -0.490 0.000 0.885 223 G HN 0.733 nan 8.290 nan 0.000 0.599 224 T N -1.930 112.720 114.554 0.160 0.000 2.929 224 T HA -0.030 4.254 4.350 -0.111 0.000 0.271 224 T C 2.323 177.088 174.700 0.109 0.000 1.085 224 T CA 2.403 64.610 62.100 0.179 0.000 1.125 224 T CB -0.167 68.815 68.868 0.190 0.000 0.874 224 T HN 0.518 nan 8.240 nan 0.000 0.494 225 S N 1.210 116.958 115.700 0.080 0.000 2.383 225 S HA -0.021 4.383 4.470 -0.111 0.000 0.229 225 S C 1.846 176.473 174.600 0.044 0.000 1.030 225 S CA 1.467 59.725 58.200 0.097 0.000 1.002 225 S CB -0.412 62.899 63.200 0.185 0.000 0.829 225 S HN 0.381 nan 8.310 nan 0.000 0.467 226 M N 0.848 120.472 119.600 0.039 0.000 2.288 226 M HA 0.208 4.622 4.480 -0.111 0.000 0.266 226 M C 2.163 178.571 176.300 0.179 0.000 1.072 226 M CA 0.864 56.212 55.300 0.080 0.000 1.132 226 M CB -0.839 31.806 32.600 0.075 0.000 1.386 226 M HN 0.291 nan 8.290 nan 0.000 0.432 227 A N -0.632 122.283 122.820 0.159 0.000 1.898 227 A HA -0.128 4.126 4.320 -0.111 0.000 0.216 227 A C 2.258 179.944 177.584 0.170 0.000 1.181 227 A CA 2.126 54.263 52.037 0.168 0.000 0.620 227 A CB -1.264 17.782 19.000 0.076 0.000 0.819 227 A HN 0.446 nan 8.150 nan 0.000 0.442 228 T N 1.037 115.659 114.554 0.112 0.000 2.624 228 T HA -0.128 4.156 4.350 -0.111 0.000 0.268 228 T C -0.332 174.411 174.700 0.071 0.000 1.041 228 T CA 2.037 64.189 62.100 0.087 0.000 1.159 228 T CB -1.274 67.645 68.868 0.085 0.000 0.863 228 T HN 0.501 nan 8.240 nan 0.000 0.434 229 P HA 0.020 nan 4.420 nan 0.000 0.233 229 P C 0.681 177.940 177.300 -0.068 0.000 1.167 229 P CA 1.087 64.170 63.100 -0.027 0.000 0.770 229 P CB -0.161 31.496 31.700 -0.071 0.000 0.837 230 H N -0.458 118.615 119.070 0.006 0.000 2.321 230 H HA -0.076 4.412 4.556 -0.114 0.000 0.300 230 H C 1.956 177.292 175.328 0.013 0.000 1.087 230 H CA 1.490 57.540 56.048 0.003 0.000 1.319 230 H CB -1.016 28.728 29.762 -0.031 0.000 1.379 230 H HN -0.130 nan 8.280 nan 0.000 0.501 231 V N 0.655 120.642 119.914 0.123 0.000 2.427 231 V HA -0.227 3.826 4.120 -0.111 0.000 0.248 231 V C 2.571 178.705 176.094 0.067 0.000 1.051 231 V CA 1.469 63.813 62.300 0.073 0.000 1.048 231 V CB -1.002 30.851 31.823 0.051 0.000 0.666 231 V HN 0.575 nan 8.190 nan 0.000 0.456 232 A N 0.843 123.701 122.820 0.063 0.000 1.883 232 A HA -0.131 4.122 4.320 -0.111 0.000 0.217 232 A C 2.440 180.058 177.584 0.057 0.000 1.186 232 A CA 2.110 54.182 52.037 0.060 0.000 0.624 232 A CB -1.308 17.723 19.000 0.052 0.000 0.822 232 A HN 0.520 nan 8.150 nan 0.000 0.444 233 G N -0.594 108.236 108.800 0.050 0.000 2.418 233 G HA2 -0.113 3.780 3.960 -0.111 0.000 0.217 233 G HA3 -0.113 3.780 3.960 -0.111 0.000 0.217 233 G C 1.511 176.467 174.900 0.094 0.000 1.158 233 G CA 1.259 46.397 45.100 0.064 0.000 0.771 233 G HN 0.336 nan 8.290 nan 0.000 0.545 234 V N 1.725 121.697 119.914 0.097 0.000 2.287 234 V HA -0.198 3.856 4.120 -0.111 0.000 0.248 234 V C 3.346 179.487 176.094 0.079 0.000 1.053 234 V CA 2.090 64.446 62.300 0.093 0.000 1.027 234 V CB -1.015 30.850 31.823 0.070 0.000 0.646 234 V HN 0.477 nan 8.190 nan 0.000 0.447 235 A N 0.463 123.325 122.820 0.070 0.000 1.978 235 A HA -0.109 4.144 4.320 -0.111 0.000 0.220 235 A C 2.386 180.010 177.584 0.066 0.000 1.170 235 A CA 1.977 54.056 52.037 0.069 0.000 0.636 235 A CB -1.102 17.943 19.000 0.075 0.000 0.810 235 A HN 0.555 nan 8.150 nan 0.000 0.448 236 G N -0.511 108.328 108.800 0.066 0.000 2.394 236 G HA2 -0.038 3.855 3.960 -0.111 0.000 0.215 236 G HA3 -0.038 3.855 3.960 -0.111 0.000 0.215 236 G C 1.368 176.306 174.900 0.065 0.000 1.165 236 G CA 0.980 46.114 45.100 0.058 0.000 0.784 236 G HN 0.333 nan 8.290 nan 0.000 0.535 237 L N 0.469 121.744 121.223 0.087 0.000 2.013 237 L HA -0.005 4.268 4.340 -0.111 0.000 0.212 237 L C 2.928 179.851 176.870 0.089 0.000 1.073 237 L CA 1.304 56.208 54.840 0.107 0.000 0.753 237 L CB -0.793 41.353 42.059 0.145 0.000 0.890 237 L HN 0.186 nan 8.230 nan 0.000 0.432 238 L N -1.552 119.718 121.223 0.079 0.000 2.056 238 L HA -0.148 4.126 4.340 -0.111 0.000 0.207 238 L C 2.570 179.475 176.870 0.058 0.000 1.078 238 L CA 1.042 55.925 54.840 0.071 0.000 0.749 238 L CB -0.757 41.342 42.059 0.066 0.000 0.901 238 L HN 0.262 nan 8.230 nan 0.000 0.433 239 A N 0.149 122.999 122.820 0.051 0.000 1.978 239 A HA -0.217 4.037 4.320 -0.111 0.000 0.220 239 A C 2.479 180.083 177.584 0.032 0.000 1.170 239 A CA 1.922 53.980 52.037 0.035 0.000 0.636 239 A CB -0.627 18.391 19.000 0.030 0.000 0.810 239 A HN 0.533 nan 8.150 nan 0.000 0.448 240 S N -0.695 115.030 115.700 0.041 0.000 2.481 240 S HA -0.112 4.291 4.470 -0.111 0.000 0.231 240 S C 1.448 176.072 174.600 0.040 0.000 0.996 240 S CA 0.961 59.184 58.200 0.038 0.000 0.942 240 S CB -0.366 62.861 63.200 0.045 0.000 0.768 240 S HN 0.698 nan 8.310 nan 0.000 0.520 241 Q N 0.763 120.591 119.800 0.046 0.000 2.365 241 Q HA 0.295 4.568 4.340 -0.111 0.000 0.203 241 Q C 1.031 177.050 176.000 0.031 0.000 0.929 241 Q CA 0.161 55.989 55.803 0.043 0.000 0.948 241 Q CB -0.083 28.687 28.738 0.054 0.000 1.043 241 Q HN 0.769 nan 8.270 nan 0.000 0.505 242 G N 1.951 110.765 108.800 0.023 0.000 2.176 242 G HA2 -0.316 3.577 3.960 -0.111 0.000 0.252 242 G HA3 -0.316 3.577 3.960 -0.111 0.000 0.252 242 G C -0.226 174.680 174.900 0.009 0.000 1.024 242 G CA -0.079 45.028 45.100 0.012 0.000 0.755 242 G HN 0.259 nan 8.290 nan 0.000 0.507 243 R N 0.580 121.092 120.500 0.019 0.000 2.410 243 R HA 0.535 4.809 4.340 -0.111 0.000 0.288 243 R C 1.173 177.473 176.300 -0.001 0.000 1.051 243 R CA 0.222 56.335 56.100 0.022 0.000 1.021 243 R CB 0.990 31.320 30.300 0.050 0.000 1.032 243 R HN 0.488 nan 8.270 nan 0.000 0.481 244 S N 1.407 117.097 115.700 -0.016 0.000 2.600 244 S HA 0.169 4.572 4.470 -0.111 0.000 0.265 244 S C 1.334 175.889 174.600 -0.075 0.000 1.325 244 S CA -0.255 57.907 58.200 -0.063 0.000 1.002 244 S CB 1.514 64.675 63.200 -0.066 0.000 0.921 244 S HN 0.703 nan 8.310 nan 0.000 0.554 245 A N 1.698 124.410 122.820 -0.180 0.000 1.940 245 A HA -0.074 4.180 4.320 -0.111 0.000 0.219 245 A C 2.482 179.993 177.584 -0.122 0.000 1.176 245 A CA 2.102 53.998 52.037 -0.236 0.000 0.631 245 A CB -1.669 16.958 19.000 -0.621 0.000 0.814 245 A HN 1.357 nan 8.150 nan 0.000 0.446 246 S N -0.064 115.557 115.700 -0.132 0.000 2.406 246 S HA -0.163 4.240 4.470 -0.111 0.000 0.228 246 S C 1.723 176.421 174.600 0.163 0.000 1.020 246 S CA 1.409 59.706 58.200 0.162 0.000 0.965 246 S CB -0.614 62.685 63.200 0.166 0.000 0.798 246 S HN 0.616 nan 8.310 nan 0.000 0.488 247 N N 1.571 120.330 118.700 0.098 0.000 2.216 247 N HA 0.118 4.792 4.740 -0.111 0.000 0.183 247 N C 1.551 177.133 175.510 0.120 0.000 1.017 247 N CA 1.262 54.390 53.050 0.130 0.000 0.861 247 N CB -0.487 38.062 38.487 0.102 0.000 0.986 247 N HN 0.517 nan 8.380 nan 0.000 0.428 248 I N 0.292 120.917 120.570 0.091 0.000 2.118 248 I HA -0.314 3.790 4.170 -0.111 0.000 0.241 248 I C 2.585 178.744 176.117 0.070 0.000 1.070 248 I CA 1.298 62.645 61.300 0.079 0.000 1.327 248 I CB -0.349 37.698 38.000 0.078 0.000 1.034 248 I HN 0.234 nan 8.210 nan 0.000 0.405 249 R N 1.176 121.757 120.500 0.136 0.000 2.092 249 R HA -0.136 4.137 4.340 -0.111 0.000 0.231 249 R C 2.371 178.675 176.300 0.007 0.000 1.119 249 R CA 1.394 57.557 56.100 0.106 0.000 0.970 249 R CB -0.219 30.207 30.300 0.211 0.000 0.864 249 R HN 0.366 nan 8.270 nan 0.000 0.440 250 A N 0.881 123.707 122.820 0.010 0.000 1.877 250 A HA -0.110 4.144 4.320 -0.111 0.000 0.216 250 A C 2.378 179.688 177.584 -0.457 0.000 1.186 250 A CA 1.693 53.671 52.037 -0.098 0.000 0.620 250 A CB -0.842 18.202 19.000 0.073 0.000 0.822 250 A HN 0.537 nan 8.150 nan 0.000 0.443 251 A N -0.061 122.478 122.820 -0.468 0.000 1.877 251 A HA -0.089 4.164 4.320 -0.111 0.000 0.216 251 A C 2.143 179.510 177.584 -0.362 0.000 1.186 251 A CA 1.546 53.189 52.037 -0.657 0.000 0.620 251 A CB -0.631 18.277 19.000 -0.154 0.000 0.822 251 A HN 0.503 nan 8.150 nan 0.000 0.443 252 I N -0.639 119.826 120.570 -0.175 0.000 2.127 252 I HA -0.279 3.825 4.170 -0.111 0.000 0.241 252 I C 2.613 178.653 176.117 -0.128 0.000 1.075 252 I CA 1.896 63.133 61.300 -0.106 0.000 1.334 252 I CB -0.452 37.524 38.000 -0.039 0.000 1.040 252 I HN 0.427 nan 8.210 nan 0.000 0.405 253 E N 0.522 120.644 120.200 -0.130 0.000 2.072 253 E HA -0.154 4.129 4.350 -0.111 0.000 0.190 253 E C 1.730 178.269 176.600 -0.101 0.000 0.982 253 E CA 0.867 57.215 56.400 -0.087 0.000 0.803 253 E CB -0.044 29.623 29.700 -0.056 0.000 0.755 253 E HN 0.426 nan 8.360 nan 0.000 0.453 254 N N 0.079 118.663 118.700 -0.193 0.000 2.457 254 N HA -0.074 4.599 4.740 -0.111 0.000 0.180 254 N C 1.496 176.944 175.510 -0.104 0.000 1.050 254 N CA 1.291 54.253 53.050 -0.148 0.000 0.906 254 N CB 0.112 38.489 38.487 -0.182 0.000 0.968 254 N HN 0.225 nan 8.380 nan 0.000 0.445 255 T N -3.351 111.116 114.554 -0.145 0.000 3.054 255 T HA 0.486 4.769 4.350 -0.111 0.000 0.255 255 T C 0.685 175.363 174.700 -0.036 0.000 1.035 255 T CA -0.472 61.590 62.100 -0.064 0.000 0.941 255 T CB 0.192 69.018 68.868 -0.070 0.000 1.026 255 T HN 0.087 nan 8.240 nan 0.000 0.533 256 A N 1.661 124.457 122.820 -0.039 0.000 2.386 256 A HA 0.437 4.690 4.320 -0.111 0.000 0.248 256 A C -0.028 177.555 177.584 -0.002 0.000 1.082 256 A CA -0.493 51.526 52.037 -0.030 0.000 0.789 256 A CB 0.041 19.018 19.000 -0.037 0.000 1.025 256 A HN 0.399 nan 8.150 nan 0.000 0.490 257 D N 1.391 121.789 120.400 -0.005 0.000 2.389 257 D HA 0.127 4.701 4.640 -0.111 0.000 0.247 257 D C -0.021 176.312 176.300 0.056 0.000 1.128 257 D CA 0.298 54.311 54.000 0.021 0.000 0.884 257 D CB 0.859 41.667 40.800 0.014 0.000 1.194 257 D HN 0.359 nan 8.370 nan 0.000 0.441 258 K N 3.039 123.481 120.400 0.071 0.000 2.480 258 K HA 0.149 4.402 4.320 -0.111 0.000 0.241 258 K C 0.587 177.254 176.600 0.111 0.000 1.261 258 K CA -0.181 56.168 56.287 0.104 0.000 1.193 258 K CB -0.508 32.034 32.500 0.070 0.000 1.598 258 K HN 0.471 nan 8.250 nan 0.000 0.278 259 I N -2.029 118.636 120.570 0.158 0.000 2.938 259 I HA 0.035 4.139 4.170 -0.111 0.000 0.285 259 I C 0.766 176.999 176.117 0.195 0.000 1.182 259 I CA -0.371 61.030 61.300 0.169 0.000 1.388 259 I CB 0.779 38.885 38.000 0.176 0.000 1.390 259 I HN 0.068 nan 8.210 nan 0.000 0.600 260 S N 3.560 119.338 115.700 0.129 0.000 2.552 260 S HA 0.367 4.771 4.470 -0.111 0.000 0.289 260 S C 1.115 175.745 174.600 0.050 0.000 1.304 260 S CA 0.435 58.667 58.200 0.053 0.000 1.063 260 S CB -0.227 62.992 63.200 0.032 0.000 0.848 260 S HN 1.754 nan 8.310 nan 0.000 0.499 261 G N 3.067 111.726 108.800 -0.236 0.000 2.213 261 G HA2 -0.221 3.672 3.960 -0.111 0.000 0.236 261 G HA3 -0.221 3.672 3.960 -0.111 0.000 0.236 261 G C 0.233 174.634 174.900 -0.831 0.000 0.991 261 G CA 0.135 44.795 45.100 -0.733 0.000 0.629 261 G HN 1.000 nan 8.290 nan 0.000 0.517 262 T N 1.095 115.462 114.554 -0.312 0.000 2.817 262 T HA 0.477 4.761 4.350 -0.111 0.000 0.295 262 T C 1.552 176.136 174.700 -0.192 0.000 0.958 262 T CA 1.723 63.737 62.100 -0.143 0.000 1.157 262 T CB 0.876 69.861 68.868 0.196 0.000 0.898 262 T HN 1.910 nan 8.240 nan 0.000 0.536 263 G N 3.194 111.879 108.800 -0.192 0.000 2.232 263 G HA2 -0.271 3.623 3.960 -0.111 0.000 0.226 263 G HA3 -0.271 3.623 3.960 -0.111 0.000 0.226 263 G C 0.868 175.645 174.900 -0.205 0.000 0.996 263 G CA 0.419 45.431 45.100 -0.147 0.000 0.626 263 G HN 0.686 nan 8.290 nan 0.000 0.509 264 T N -0.938 113.393 114.554 -0.372 0.000 3.182 264 T HA 0.259 4.543 4.350 -0.111 0.000 0.244 264 T C 1.695 176.262 174.700 -0.221 0.000 0.981 264 T CA 1.242 63.131 62.100 -0.352 0.000 1.182 264 T CB 0.013 68.548 68.868 -0.556 0.000 1.043 264 T HN 0.169 nan 8.240 nan 0.000 0.424 265 Y N 0.554 120.527 120.300 -0.544 0.000 2.420 265 Y HA 0.282 4.763 4.550 -0.115 0.000 0.292 265 Y C 0.367 176.140 175.900 -0.211 0.000 1.119 265 Y CA -1.114 56.691 58.100 -0.492 0.000 1.229 265 Y CB -0.173 37.598 38.460 -1.149 0.000 1.026 265 Y HN 0.449 nan 8.280 nan 0.000 0.554 266 W N -3.611 117.820 121.300 0.219 0.000 3.213 266 W HA 0.726 5.311 4.660 -0.126 0.000 0.318 266 W C 0.111 176.667 176.519 0.061 0.000 1.248 266 W CA -1.359 56.060 57.345 0.123 0.000 1.187 266 W CB 0.782 30.303 29.460 0.103 0.000 1.403 266 W HN -0.270 nan 8.180 nan 0.000 0.556 267 A N 0.870 123.840 122.820 0.250 0.000 1.935 267 A HA 0.085 4.338 4.320 -0.111 0.000 0.214 267 A C 1.687 179.371 177.584 0.167 0.000 1.178 267 A CA 1.396 53.512 52.037 0.132 0.000 0.640 267 A CB -0.206 18.842 19.000 0.081 0.000 0.825 267 A HN 0.560 nan 8.150 nan 0.000 0.447 268 K N -1.826 118.710 120.400 0.226 0.000 2.262 268 K HA 0.420 4.674 4.320 -0.111 0.000 0.200 268 K C 0.760 177.466 176.600 0.176 0.000 1.058 268 K CA 1.039 57.413 56.287 0.145 0.000 0.974 268 K CB 0.560 33.102 32.500 0.070 0.000 0.910 268 K HN 0.642 nan 8.250 nan 0.000 0.484 269 G N -0.307 108.632 108.800 0.231 0.000 2.369 269 G HA2 -0.001 3.893 3.960 -0.111 0.000 0.307 269 G HA3 -0.001 3.893 3.960 -0.111 0.000 0.307 269 G C -1.692 173.084 174.900 -0.207 0.000 1.327 269 G CA -1.004 44.166 45.100 0.117 0.000 0.963 269 G HN 0.024 nan 8.290 nan 0.000 0.590 270 R N -0.119 120.240 120.500 -0.235 0.000 2.308 270 R HA 0.498 4.771 4.340 -0.111 0.000 0.305 270 R C 0.446 176.650 176.300 -0.161 0.000 1.053 270 R CA -0.393 55.517 56.100 -0.316 0.000 0.957 270 R CB 1.303 31.436 30.300 -0.279 0.000 1.022 270 R HN 0.766 nan 8.270 nan 0.000 0.461 271 V N 4.908 124.730 119.914 -0.153 0.000 2.673 271 V HA 0.007 4.061 4.120 -0.111 0.000 0.303 271 V C -0.298 175.763 176.094 -0.055 0.000 1.046 271 V CA 0.222 62.472 62.300 -0.084 0.000 1.126 271 V CB 0.869 32.654 31.823 -0.064 0.000 0.934 271 V HN 0.748 nan 8.190 nan 0.000 0.487 272 N N 5.099 123.781 118.700 -0.029 0.000 2.569 272 N HA 0.440 5.113 4.740 -0.111 0.000 0.254 272 N C 0.539 176.062 175.510 0.021 0.000 1.004 272 N CA 0.223 53.273 53.050 0.001 0.000 0.904 272 N CB 1.823 40.317 38.487 0.013 0.000 1.165 272 N HN 0.780 nan 8.380 nan 0.000 0.513 273 A N 3.746 126.586 122.820 0.033 0.000 1.972 273 A HA -0.165 4.089 4.320 -0.111 0.000 0.219 273 A C 1.753 179.396 177.584 0.098 0.000 1.169 273 A CA 1.000 53.069 52.037 0.054 0.000 0.635 273 A CB -0.699 18.326 19.000 0.042 0.000 0.810 273 A HN 0.820 nan 8.150 nan 0.000 0.446 274 Y N 0.503 120.772 120.300 -0.050 0.000 2.163 274 Y HA -0.201 4.283 4.550 -0.112 0.000 0.288 274 Y C 2.299 178.198 175.900 -0.001 0.000 1.136 274 Y CA 2.040 60.116 58.100 -0.039 0.000 1.147 274 Y CB -0.077 38.345 38.460 -0.062 0.000 0.987 274 Y HN 0.242 nan 8.280 nan 0.000 0.509 275 K N 0.084 120.437 120.400 -0.078 0.000 2.148 275 K HA -0.112 4.141 4.320 -0.111 0.000 0.204 275 K C 2.255 178.820 176.600 -0.058 0.000 1.050 275 K CA 0.902 57.107 56.287 -0.137 0.000 0.942 275 K CB -0.244 32.229 32.500 -0.045 0.000 0.724 275 K HN 0.393 nan 8.250 nan 0.000 0.446 276 A N 1.314 124.123 122.820 -0.020 0.000 1.902 276 A HA -0.127 4.126 4.320 -0.111 0.000 0.217 276 A C 2.306 179.920 177.584 0.050 0.000 1.181 276 A CA 1.767 53.804 52.037 -0.001 0.000 0.623 276 A CB -0.788 18.204 19.000 -0.013 0.000 0.818 276 A HN 0.204 nan 8.150 nan 0.000 0.443 277 V N -2.842 117.095 119.914 0.037 0.000 3.305 277 V HA -0.087 3.967 4.120 -0.111 0.000 0.269 277 V C 1.453 177.565 176.094 0.030 0.000 1.157 277 V CA 1.769 64.103 62.300 0.057 0.000 1.157 277 V CB -0.868 31.006 31.823 0.085 0.000 0.772 277 V HN 0.607 nan 8.190 nan 0.000 0.498 278 Q N -1.180 118.610 119.800 -0.016 0.000 2.282 278 Q HA 0.264 4.538 4.340 -0.111 0.000 0.206 278 Q C 0.460 176.484 176.000 0.039 0.000 0.878 278 Q CA -0.331 55.451 55.803 -0.035 0.000 0.944 278 Q CB 0.318 28.962 28.738 -0.155 0.000 1.100 278 Q HN 0.813 nan 8.270 nan 0.000 0.509 279 Y N 0.000 120.272 120.300 -0.046 0.000 2.660 279 Y HA 0.000 4.486 4.550 -0.106 0.000 0.201 279 Y CA 0.000 58.083 58.100 -0.028 0.000 1.940 279 Y CB 0.000 38.453 38.460 -0.012 0.000 1.050 279 Y HN 0.000 nan 8.280 nan 0.000 0.758