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 2xuy_1_D DATA FIRST_RESID 2 DATA SEQUENCE GRYIGPVCRL CRREGVKLYL KGERCYSPKC AMERRPYPPG QHGQKRARRP DATA SEQUENCE SDYAVRLREK QKLRRIYGIS ERQFRNLFEE ASKKKGVTGS VFLGLLESRL DATA SEQUENCE DNVVYRLGFA VSRRQARQLV RHGHITVNGR RVDLPSYRVR PGDEIAVAEK DATA SEQUENCE SRNLELIRQN LEAMKGRKVG PWLSLDVEGM KGKFLRLPDR EDLALPVNEQ DATA SEQUENCE LVIEFYSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.939 174.900 0.065 0.000 0.946 2 G CA 0.000 45.129 45.100 0.048 0.000 0.502 3 R N 1.466 122.006 120.500 0.067 0.000 1.379 3 R HA -0.203 4.137 4.340 -0.000 0.000 0.158 3 R C 0.746 177.141 176.300 0.158 0.000 0.371 3 R CA 0.941 57.096 56.100 0.091 0.000 0.294 3 R CB -2.262 28.074 30.300 0.060 0.000 1.725 3 R HN 1.742 nan 8.270 nan 0.000 0.582 4 Y N -0.365 119.932 120.300 -0.005 0.000 2.798 4 Y HA -0.457 4.092 4.550 -0.000 0.000 0.472 4 Y C 0.734 176.630 175.900 -0.005 0.000 1.128 4 Y CA 1.608 59.703 58.100 -0.008 0.000 2.775 4 Y CB -1.031 37.418 38.460 -0.019 0.000 1.152 4 Y HN 0.669 nan 8.280 nan 0.000 0.616 5 I N -0.853 119.477 120.570 -0.400 0.000 8.029 5 I HA 0.236 4.406 4.170 -0.000 0.000 0.261 5 I C 0.010 175.575 176.117 -0.920 0.000 1.850 5 I CA 1.011 62.016 61.300 -0.492 0.000 2.037 5 I CB -1.004 36.839 38.000 -0.262 0.000 3.756 5 I HN 1.726 nan 8.210 nan 0.000 0.169 6 G N 4.429 112.910 108.800 -0.532 0.000 2.479 6 G HA2 0.098 4.058 3.960 -0.000 0.000 0.686 6 G HA3 0.098 4.058 3.960 -0.000 0.000 0.686 6 G C -3.059 171.695 174.900 -0.244 0.000 1.295 6 G CA -0.801 44.047 45.100 -0.419 0.000 0.922 6 G HN 0.590 nan 8.290 nan 0.000 0.582 7 P HA 0.147 nan 4.420 nan 0.000 0.262 7 P C 1.088 178.465 177.300 0.129 0.000 1.151 7 P CA 1.216 64.331 63.100 0.026 0.000 0.757 7 P CB 0.549 32.274 31.700 0.041 0.000 0.754 8 V N 0.347 120.317 119.914 0.093 0.000 3.159 8 V HA 0.101 4.221 4.120 -0.000 0.000 0.234 8 V C 1.014 177.131 176.094 0.038 0.000 1.313 8 V CA 0.473 62.841 62.300 0.113 0.000 1.271 8 V CB -0.283 31.600 31.823 0.100 0.000 1.053 8 V HN 0.393 nan 8.190 nan 0.000 0.476 9 C N 2.494 121.805 119.300 0.017 0.000 3.585 9 C HA 0.491 4.951 4.460 -0.000 0.000 0.575 9 C C 1.706 176.684 174.990 -0.019 0.000 1.068 9 C CA 1.256 60.270 59.018 -0.007 0.000 1.113 9 C CB -2.231 25.507 27.740 -0.004 0.000 1.381 9 C HN 0.682 nan 8.230 nan 0.000 0.635 10 R N -0.515 119.975 120.500 -0.016 0.000 3.071 10 R HA 0.169 4.509 4.340 -0.000 0.000 0.138 10 R C 1.510 177.791 176.300 -0.032 0.000 0.826 10 R CA -0.103 55.984 56.100 -0.021 0.000 1.659 10 R CB -0.246 30.064 30.300 0.017 0.000 1.678 10 R HN 0.428 nan 8.270 nan 0.000 0.514 11 L N 0.549 121.755 121.223 -0.029 0.000 2.072 11 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 11 L C 2.371 179.196 176.870 -0.076 0.000 1.079 11 L CA 1.011 55.814 54.840 -0.063 0.000 0.752 11 L CB -0.599 41.411 42.059 -0.082 0.000 0.906 11 L HN 0.338 nan 8.230 nan 0.000 0.436 12 C N 0.292 119.549 119.300 -0.072 0.000 2.375 12 C HA -0.218 4.242 4.460 -0.000 0.000 0.274 12 C C 2.856 177.795 174.990 -0.085 0.000 1.190 12 C CA 1.034 59.996 59.018 -0.092 0.000 1.775 12 C CB -0.803 26.894 27.740 -0.071 0.000 2.067 12 C HN 0.380 nan 8.230 nan 0.000 0.463 13 R N -0.538 119.919 120.500 -0.072 0.000 0.578 13 R HA 0.092 4.432 4.340 -0.000 0.000 0.048 13 R C 1.795 178.065 176.300 -0.051 0.000 0.480 13 R CA 0.537 56.596 56.100 -0.068 0.000 2.166 13 R CB -0.599 29.651 30.300 -0.085 0.000 0.498 13 R HN 0.315 nan 8.270 nan 0.000 0.803 14 R N 1.085 121.567 120.500 -0.029 0.000 2.716 14 R HA -0.365 3.975 4.340 -0.000 0.000 0.298 14 R C 1.542 177.825 176.300 -0.029 0.000 0.805 14 R CA 2.720 58.810 56.100 -0.017 0.000 0.207 14 R CB -1.702 28.580 30.300 -0.030 0.000 0.581 14 R HN 0.582 nan 8.270 nan 0.000 0.227 15 E N 0.488 120.654 120.200 -0.057 0.000 2.448 15 E HA 0.023 4.373 4.350 -0.000 0.000 0.203 15 E C 1.053 177.621 176.600 -0.053 0.000 1.046 15 E CA 1.483 57.842 56.400 -0.068 0.000 0.871 15 E CB -0.726 28.919 29.700 -0.091 0.000 0.790 15 E HN 0.733 nan 8.360 nan 0.000 0.545 16 G N -0.167 108.609 108.800 -0.041 0.000 2.361 16 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.294 16 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.294 16 G C 0.440 175.322 174.900 -0.030 0.000 1.004 16 G CA 0.619 45.705 45.100 -0.023 0.000 0.870 16 G HN 0.262 nan 8.290 nan 0.000 0.510 17 V N -0.097 119.785 119.914 -0.053 0.000 2.909 17 V HA 0.299 4.419 4.120 -0.000 0.000 0.362 17 V C 0.812 176.849 176.094 -0.095 0.000 1.356 17 V CA 0.054 62.320 62.300 -0.057 0.000 1.195 17 V CB 0.406 32.198 31.823 -0.052 0.000 1.256 17 V HN 0.713 nan 8.190 nan 0.000 0.567 18 K N 1.338 121.675 120.400 -0.106 0.000 5.426 18 K HA -0.217 4.103 4.320 -0.000 0.000 0.630 18 K C -1.392 174.984 176.600 -0.374 0.000 2.059 18 K CA 0.674 56.853 56.287 -0.179 0.000 1.488 18 K CB -0.093 32.337 32.500 -0.116 0.000 1.858 18 K HN 0.292 nan 8.250 nan 0.000 0.270 19 L N 5.007 125.986 121.223 -0.407 0.000 2.354 19 L HA 0.383 4.723 4.340 -0.000 0.000 0.264 19 L C -0.836 175.725 176.870 -0.515 0.000 1.008 19 L CA -0.443 54.071 54.840 -0.542 0.000 0.819 19 L CB 1.572 43.472 42.059 -0.264 0.000 1.339 19 L HN 0.437 nan 8.230 nan 0.000 0.420 20 Y N 3.070 123.368 120.300 -0.004 0.000 2.849 20 Y HA 0.322 4.872 4.550 -0.000 0.000 0.356 20 Y C 1.035 176.897 175.900 -0.063 0.000 1.236 20 Y CA -0.552 57.525 58.100 -0.039 0.000 1.508 20 Y CB -0.417 38.011 38.460 -0.053 0.000 1.619 20 Y HN 0.433 nan 8.280 nan 0.000 0.513 21 L N -0.053 121.174 121.223 0.006 0.000 2.109 21 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 21 L C 1.910 178.783 176.870 0.004 0.000 1.086 21 L CA 1.348 56.175 54.840 -0.022 0.000 0.760 21 L CB -0.183 41.867 42.059 -0.015 0.000 0.910 21 L HN 0.404 nan 8.230 nan 0.000 0.437 22 K N -0.309 120.107 120.400 0.027 0.000 2.098 22 K HA 0.183 4.503 4.320 -0.000 0.000 0.203 22 K C 1.393 177.998 176.600 0.007 0.000 1.051 22 K CA 0.781 57.080 56.287 0.020 0.000 0.957 22 K CB 0.102 32.614 32.500 0.020 0.000 0.738 22 K HN 0.371 nan 8.250 nan 0.000 0.447 23 G N 1.584 110.372 108.800 -0.021 0.000 3.185 23 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.242 23 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.242 23 G C 0.840 175.527 174.900 -0.356 0.000 1.754 23 G CA 0.221 45.233 45.100 -0.148 0.000 1.225 23 G HN 0.207 nan 8.290 nan 0.000 0.539 24 E N 1.103 121.184 120.200 -0.197 0.000 2.013 24 E HA -0.207 4.143 4.350 -0.000 0.000 0.202 24 E C 2.457 179.034 176.600 -0.039 0.000 1.018 24 E CA 2.168 58.496 56.400 -0.120 0.000 0.834 24 E CB -0.436 29.245 29.700 -0.032 0.000 0.770 24 E HN 0.512 nan 8.360 nan 0.000 0.459 25 R N -0.086 120.410 120.500 -0.006 0.000 2.094 25 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 25 R C 2.700 179.047 176.300 0.079 0.000 1.137 25 R CA 1.961 58.084 56.100 0.039 0.000 0.943 25 R CB -0.828 29.488 30.300 0.027 0.000 0.850 25 R HN 0.340 nan 8.270 nan 0.000 0.433 26 C N 0.326 119.670 119.300 0.074 0.000 2.397 26 C HA -0.172 4.288 4.460 -0.000 0.000 0.282 26 C C 2.429 177.603 174.990 0.308 0.000 1.252 26 C CA 0.563 59.693 59.018 0.187 0.000 1.811 26 C CB -1.255 26.654 27.740 0.281 0.000 2.027 26 C HN 0.538 nan 8.230 nan 0.000 0.503 27 Y N 0.589 120.919 120.300 0.050 0.000 2.337 27 Y HA 0.061 4.611 4.550 -0.000 0.000 0.293 27 Y C 2.021 177.927 175.900 0.011 0.000 1.123 27 Y CA 0.311 58.403 58.100 -0.013 0.000 1.201 27 Y CB -1.214 37.196 38.460 -0.083 0.000 1.011 27 Y HN 0.209 nan 8.280 nan 0.000 0.545 28 S N 2.409 118.220 115.700 0.185 0.000 2.580 28 S HA 0.020 4.490 4.470 -0.000 0.000 0.261 28 S C -2.189 172.461 174.600 0.084 0.000 1.366 28 S CA -0.727 57.533 58.200 0.101 0.000 0.996 28 S CB -0.045 63.199 63.200 0.073 0.000 0.902 28 S HN 0.077 nan 8.310 nan 0.000 0.566 29 P HA 0.138 nan 4.420 nan 0.000 0.249 29 P C -0.668 176.658 177.300 0.043 0.000 1.737 29 P CA 0.107 63.234 63.100 0.045 0.000 1.128 29 P CB -0.888 30.830 31.700 0.030 0.000 1.942 30 K N 0.068 120.501 120.400 0.055 0.000 3.009 30 K HA -0.001 4.319 4.320 -0.000 0.000 0.119 30 K C 0.346 176.976 176.600 0.051 0.000 1.481 30 K CA -0.400 55.912 56.287 0.042 0.000 0.672 30 K CB -1.823 30.696 32.500 0.031 0.000 1.482 30 K HN 0.172 nan 8.250 nan 0.000 0.380 31 C N 1.099 120.445 119.300 0.076 0.000 2.460 31 C HA 0.240 4.700 4.460 -0.000 0.000 0.291 31 C C 1.841 176.849 174.990 0.029 0.000 1.493 31 C CA 1.507 60.577 59.018 0.087 0.000 1.748 31 C CB -1.804 26.021 27.740 0.143 0.000 1.656 31 C HN 0.921 nan 8.230 nan 0.000 0.576 32 A N -0.544 122.281 122.820 0.008 0.000 1.287 32 A HA -0.395 3.925 4.320 -0.000 0.000 0.214 32 A C 1.519 179.072 177.584 -0.052 0.000 0.508 32 A CA 1.378 53.396 52.037 -0.030 0.000 1.100 32 A CB -2.239 16.737 19.000 -0.041 0.000 1.468 32 A HN 0.700 nan 8.150 nan 0.000 0.723 33 M N 0.135 119.704 119.600 -0.050 0.000 2.530 33 M HA -0.104 4.375 4.480 -0.000 0.000 0.261 33 M C 1.485 177.769 176.300 -0.026 0.000 1.067 33 M CA 2.664 57.928 55.300 -0.060 0.000 1.071 33 M CB -0.122 32.449 32.600 -0.049 0.000 1.405 33 M HN 0.662 nan 8.290 nan 0.000 0.478 34 E N 0.486 120.686 120.200 0.001 0.000 2.150 34 E HA -0.156 4.193 4.350 -0.000 0.000 0.193 34 E C 1.738 178.343 176.600 0.008 0.000 0.985 34 E CA 1.486 57.898 56.400 0.019 0.000 0.814 34 E CB 0.163 29.885 29.700 0.036 0.000 0.752 34 E HN 0.592 nan 8.360 nan 0.000 0.466 35 R N -0.677 119.817 120.500 -0.010 0.000 2.123 35 R HA 0.224 4.563 4.340 -0.000 0.000 0.209 35 R C 0.509 176.796 176.300 -0.022 0.000 1.078 35 R CA 0.616 56.711 56.100 -0.008 0.000 1.028 35 R CB 0.134 30.429 30.300 -0.008 0.000 0.939 35 R HN -0.086 nan 8.270 nan 0.000 0.463 36 R N 1.596 122.032 120.500 -0.106 0.000 2.868 36 R HA 0.276 4.616 4.340 -0.000 0.000 0.289 36 R C -2.576 173.492 176.300 -0.386 0.000 1.443 36 R CA -1.561 54.374 56.100 -0.274 0.000 1.651 36 R CB 0.901 30.951 30.300 -0.417 0.000 1.242 36 R HN -0.027 nan 8.270 nan 0.000 0.621 37 P HA 0.000 nan 4.420 nan 0.000 0.230 37 P C -1.472 175.870 177.300 0.070 0.000 1.791 37 P CA -0.013 63.059 63.100 -0.045 0.000 1.020 37 P CB -0.303 31.419 31.700 0.038 0.000 1.977 38 Y N -1.622 118.679 120.300 0.001 0.000 2.641 38 Y HA 0.632 5.182 4.550 -0.000 0.000 0.333 38 Y C -3.199 172.701 175.900 0.001 0.000 1.174 38 Y CA -3.920 54.181 58.100 0.001 0.000 1.057 38 Y CB -0.224 38.240 38.460 0.006 0.000 1.322 38 Y HN -0.170 nan 8.280 nan 0.000 0.457 39 P HA -0.028 nan 4.420 nan 0.000 0.263 39 P C -2.168 175.251 177.300 0.198 0.000 1.168 39 P CA -0.050 63.139 63.100 0.149 0.000 0.759 39 P CB 0.363 32.137 31.700 0.123 0.000 0.782 40 P HA 0.057 nan 4.420 nan 0.000 0.335 40 P C 0.300 177.664 177.300 0.107 0.000 1.379 40 P CA 0.446 63.592 63.100 0.076 0.000 0.794 40 P CB -0.150 31.565 31.700 0.025 0.000 1.849 41 G N -1.322 107.514 108.800 0.061 0.000 2.860 41 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.553 41 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.553 41 G C 0.685 175.576 174.900 -0.015 0.000 1.439 41 G CA 0.420 45.537 45.100 0.028 0.000 0.879 41 G HN 0.659 nan 8.290 nan 0.000 0.545 42 Q N -0.940 118.766 119.800 -0.157 0.000 2.050 42 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 42 Q C 2.247 178.104 176.000 -0.239 0.000 0.980 42 Q CA 2.098 57.750 55.803 -0.252 0.000 0.840 42 Q CB -0.142 28.312 28.738 -0.474 0.000 0.898 42 Q HN 0.816 nan 8.270 nan 0.000 0.424 43 H N -0.709 118.372 119.070 0.019 0.000 2.256 43 H HA -0.025 4.531 4.556 -0.000 0.000 0.301 43 H C 1.953 177.272 175.328 -0.016 0.000 1.062 43 H CA 1.187 57.234 56.048 -0.002 0.000 1.283 43 H CB -0.929 28.833 29.762 0.000 0.000 1.379 43 H HN 0.510 nan 8.280 nan 0.000 0.493 44 G N 1.700 110.589 108.800 0.149 0.000 3.344 44 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.370 44 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.370 44 G C 0.823 175.660 174.900 -0.105 0.000 1.646 44 G CA 1.505 46.665 45.100 0.099 0.000 1.686 44 G HN 0.656 nan 8.290 nan 0.000 0.823 45 Q N 1.365 120.916 119.800 -0.414 0.000 2.780 45 Q HA 0.496 4.836 4.340 -0.000 0.000 0.234 45 Q C -0.205 175.670 176.000 -0.208 0.000 1.355 45 Q CA 0.474 55.975 55.803 -0.503 0.000 0.919 45 Q CB -0.217 28.056 28.738 -0.775 0.000 1.645 45 Q HN 0.595 nan 8.270 nan 0.000 0.568 46 K N 1.231 121.561 120.400 -0.117 0.000 2.512 46 K HA 0.372 4.692 4.320 -0.000 0.000 0.263 46 K C -0.923 175.649 176.600 -0.047 0.000 0.966 46 K CA -1.117 55.133 56.287 -0.061 0.000 0.851 46 K CB 2.273 34.761 32.500 -0.021 0.000 1.395 46 K HN 0.292 nan 8.250 nan 0.000 0.440 47 R N 1.372 121.850 120.500 -0.036 0.000 2.488 47 R HA 0.003 4.343 4.340 -0.000 0.000 0.317 47 R C -0.768 175.519 176.300 -0.023 0.000 0.941 47 R CA 0.187 56.271 56.100 -0.027 0.000 1.076 47 R CB 0.076 30.363 30.300 -0.022 0.000 0.917 47 R HN 0.671 nan 8.270 nan 0.000 0.407 48 A N 6.797 129.607 122.820 -0.017 0.000 2.302 48 A HA 0.243 4.562 4.320 -0.000 0.000 0.295 48 A C 0.039 177.615 177.584 -0.012 0.000 1.235 48 A CA -0.641 51.389 52.037 -0.013 0.000 0.876 48 A CB 0.377 19.374 19.000 -0.006 0.000 1.133 48 A HN 0.746 nan 8.150 nan 0.000 0.533 49 R N 1.539 122.030 120.500 -0.015 0.000 2.817 49 R HA 0.026 4.366 4.340 -0.000 0.000 0.264 49 R C 0.481 176.777 176.300 -0.006 0.000 1.009 49 R CA -0.037 56.056 56.100 -0.012 0.000 1.133 49 R CB 0.340 30.631 30.300 -0.015 0.000 1.013 49 R HN 0.743 nan 8.270 nan 0.000 0.453 50 R N 2.094 122.592 120.500 -0.003 0.000 2.537 50 R HA 0.119 4.458 4.340 -0.000 0.000 0.280 50 R C -1.914 174.388 176.300 0.004 0.000 1.058 50 R CA -1.161 54.939 56.100 0.000 0.000 1.057 50 R CB 0.110 30.410 30.300 0.002 0.000 0.973 50 R HN 0.370 nan 8.270 nan 0.000 0.438 51 P HA 0.089 nan 4.420 nan 0.000 0.276 51 P C -0.773 176.540 177.300 0.022 0.000 1.244 51 P CA -0.409 62.697 63.100 0.010 0.000 0.801 51 P CB 0.923 32.622 31.700 -0.002 0.000 1.006 52 S N -0.166 115.560 115.700 0.043 0.000 2.652 52 S HA 0.176 4.646 4.470 -0.000 0.000 0.270 52 S C 0.698 175.342 174.600 0.072 0.000 1.243 52 S CA -0.343 57.896 58.200 0.065 0.000 0.999 52 S CB 0.665 63.925 63.200 0.099 0.000 0.973 52 S HN 0.273 nan 8.310 nan 0.000 0.544 53 D N -0.032 120.416 120.400 0.081 0.000 2.182 53 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 53 D C 1.355 177.730 176.300 0.125 0.000 0.986 53 D CA 1.515 55.563 54.000 0.080 0.000 0.847 53 D CB -0.365 40.480 40.800 0.075 0.000 0.942 53 D HN 0.707 nan 8.370 nan 0.000 0.467 54 Y N 1.201 121.521 120.300 0.033 0.000 2.130 54 Y HA -0.093 4.457 4.550 -0.000 0.000 0.287 54 Y C 2.267 178.204 175.900 0.062 0.000 1.124 54 Y CA 1.699 59.836 58.100 0.062 0.000 1.118 54 Y CB -0.779 37.716 38.460 0.057 0.000 0.994 54 Y HN -0.051 nan 8.280 nan 0.000 0.497 55 A N 0.060 122.897 122.820 0.028 0.000 1.915 55 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 55 A C 2.325 179.785 177.584 -0.207 0.000 1.198 55 A CA 2.856 54.822 52.037 -0.119 0.000 0.647 55 A CB -1.599 17.402 19.000 0.001 0.000 0.825 55 A HN 0.404 nan 8.150 nan 0.000 0.456 56 V N -0.124 119.717 119.914 -0.122 0.000 2.214 56 V HA -0.368 3.752 4.120 -0.000 0.000 0.247 56 V C 2.608 178.589 176.094 -0.188 0.000 1.051 56 V CA 2.649 64.878 62.300 -0.119 0.000 1.003 56 V CB -1.014 30.774 31.823 -0.058 0.000 0.635 56 V HN 0.574 nan 8.190 nan 0.000 0.447 57 R N 0.013 120.413 120.500 -0.167 0.000 2.119 57 R HA -0.167 4.173 4.340 -0.000 0.000 0.246 57 R C 2.166 178.145 176.300 -0.536 0.000 1.146 57 R CA 1.590 57.567 56.100 -0.204 0.000 0.962 57 R CB -1.157 29.159 30.300 0.027 0.000 0.863 57 R HN 0.543 nan 8.270 nan 0.000 0.442 58 L N 0.472 121.267 121.223 -0.714 0.000 1.989 58 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 58 L C 2.154 178.611 176.870 -0.688 0.000 1.071 58 L CA 1.633 55.853 54.840 -1.033 0.000 0.749 58 L CB -0.116 41.469 42.059 -0.790 0.000 0.890 58 L HN 0.178 nan 8.230 nan 0.000 0.431 59 R N -0.270 119.970 120.500 -0.433 0.000 2.120 59 R HA -0.212 4.128 4.340 -0.000 0.000 0.234 59 R C 2.034 178.167 176.300 -0.277 0.000 1.123 59 R CA 1.408 57.330 56.100 -0.296 0.000 0.975 59 R CB -0.441 29.740 30.300 -0.198 0.000 0.866 59 R HN 0.423 nan 8.270 nan 0.000 0.446 60 E N 0.853 120.880 120.200 -0.289 0.000 2.216 60 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 60 E C 1.823 178.289 176.600 -0.224 0.000 0.988 60 E CA 0.972 57.249 56.400 -0.206 0.000 0.834 60 E CB 0.086 29.696 29.700 -0.149 0.000 0.772 60 E HN 0.107 nan 8.360 nan 0.000 0.479 61 K N -0.190 119.971 120.400 -0.398 0.000 2.044 61 K HA -0.100 4.219 4.320 -0.000 0.000 0.204 61 K C 1.810 178.220 176.600 -0.317 0.000 1.049 61 K CA 0.907 56.976 56.287 -0.364 0.000 0.945 61 K CB 0.100 32.161 32.500 -0.732 0.000 0.724 61 K HN 0.062 nan 8.250 nan 0.000 0.440 62 Q N 0.894 120.465 119.800 -0.382 0.000 2.291 62 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 62 Q C 1.800 177.646 176.000 -0.256 0.000 0.976 62 Q CA 1.150 56.763 55.803 -0.317 0.000 0.875 62 Q CB 0.009 28.579 28.738 -0.281 0.000 0.927 62 Q HN 0.326 nan 8.270 nan 0.000 0.450 63 K N 0.360 120.635 120.400 -0.209 0.000 1.980 63 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 63 K C 2.081 178.611 176.600 -0.116 0.000 1.043 63 K CA 0.557 56.757 56.287 -0.145 0.000 0.938 63 K CB -0.183 32.250 32.500 -0.111 0.000 0.724 63 K HN 0.082 nan 8.250 nan 0.000 0.438 64 L N 1.984 123.159 121.223 -0.079 0.000 2.021 64 L HA -0.215 4.125 4.340 -0.000 0.000 0.215 64 L C 2.462 179.256 176.870 -0.128 0.000 1.074 64 L CA 1.865 56.702 54.840 -0.005 0.000 0.760 64 L CB -0.486 41.655 42.059 0.136 0.000 0.889 64 L HN 0.203 nan 8.230 nan 0.000 0.433 65 R N -1.027 119.189 120.500 -0.473 0.000 2.115 65 R HA -0.119 4.221 4.340 -0.000 0.000 0.230 65 R C 2.392 178.468 176.300 -0.374 0.000 1.111 65 R CA 1.227 56.802 56.100 -0.875 0.000 0.976 65 R CB -0.105 29.322 30.300 -1.456 0.000 0.870 65 R HN 0.320 nan 8.270 nan 0.000 0.445 66 R N -0.079 120.266 120.500 -0.259 0.000 2.193 66 R HA 0.065 4.405 4.340 -0.000 0.000 0.213 66 R C 2.101 178.346 176.300 -0.092 0.000 1.055 66 R CA 0.812 56.802 56.100 -0.184 0.000 0.995 66 R CB -0.058 30.124 30.300 -0.197 0.000 0.893 66 R HN 0.253 nan 8.270 nan 0.000 0.459 67 I N -0.477 120.088 120.570 -0.008 0.000 2.099 67 I HA -0.312 3.858 4.170 -0.000 0.000 0.239 67 I C 1.160 177.280 176.117 0.005 0.000 1.066 67 I CA 1.504 62.833 61.300 0.049 0.000 1.324 67 I CB -0.166 37.983 38.000 0.249 0.000 1.037 67 I HN 0.170 nan 8.210 nan 0.000 0.401 68 Y N 1.086 121.316 120.300 -0.116 0.000 2.461 68 Y HA 0.306 4.856 4.550 -0.000 0.000 0.277 68 Y C 1.422 177.265 175.900 -0.097 0.000 1.182 68 Y CA -0.363 57.679 58.100 -0.095 0.000 1.276 68 Y CB -0.850 37.584 38.460 -0.043 0.000 1.087 68 Y HN 0.204 nan 8.280 nan 0.000 0.519 69 G N 2.435 111.242 108.800 0.012 0.000 2.193 69 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.232 69 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.232 69 G C -0.250 174.658 174.900 0.014 0.000 0.628 69 G CA 0.673 45.755 45.100 -0.030 0.000 1.056 69 G HN 0.542 nan 8.290 nan 0.000 0.328 70 I N 1.339 121.905 120.570 -0.006 0.000 2.611 70 I HA 0.506 4.676 4.170 -0.000 0.000 0.287 70 I C 0.417 176.562 176.117 0.048 0.000 1.184 70 I CA -0.330 61.002 61.300 0.054 0.000 1.054 70 I CB 1.409 39.485 38.000 0.127 0.000 1.257 70 I HN 0.884 nan 8.210 nan 0.000 0.435 71 S N 3.793 119.532 115.700 0.064 0.000 2.817 71 S HA -0.158 4.312 4.470 -0.000 0.000 0.333 71 S C 1.141 175.827 174.600 0.142 0.000 1.227 71 S CA 0.889 59.135 58.200 0.077 0.000 1.027 71 S CB 0.846 64.094 63.200 0.081 0.000 0.732 71 S HN 0.952 nan 8.310 nan 0.000 0.499 72 E N 2.578 122.853 120.200 0.126 0.000 2.187 72 E HA -0.272 4.077 4.350 -0.000 0.000 0.199 72 E C 1.891 178.637 176.600 0.243 0.000 1.004 72 E CA 1.791 58.326 56.400 0.224 0.000 0.813 72 E CB -0.147 29.651 29.700 0.164 0.000 0.736 72 E HN 0.719 nan 8.360 nan 0.000 0.468 73 R N 0.678 121.275 120.500 0.162 0.000 2.109 73 R HA -0.150 4.190 4.340 -0.000 0.000 0.227 73 R C 2.279 178.669 176.300 0.150 0.000 1.132 73 R CA 2.529 58.708 56.100 0.131 0.000 0.907 73 R CB -1.077 29.279 30.300 0.094 0.000 0.825 73 R HN 0.381 nan 8.270 nan 0.000 0.432 74 Q N -1.075 118.817 119.800 0.153 0.000 2.077 74 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 74 Q C 2.062 178.201 176.000 0.231 0.000 0.989 74 Q CA 2.018 57.915 55.803 0.157 0.000 0.853 74 Q CB -0.385 28.440 28.738 0.145 0.000 0.907 74 Q HN 0.336 nan 8.270 nan 0.000 0.418 75 F N 1.304 121.337 119.950 0.138 0.000 2.091 75 F HA -0.280 4.247 4.527 -0.000 0.000 0.299 75 F C 2.445 178.428 175.800 0.305 0.000 1.103 75 F CA 1.961 60.098 58.000 0.229 0.000 1.228 75 F CB -0.106 39.019 39.000 0.207 0.000 0.984 75 F HN -0.083 nan 8.300 nan 0.000 0.477 76 R N 0.866 121.493 120.500 0.212 0.000 2.075 76 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 76 R C 2.026 178.316 176.300 -0.016 0.000 1.126 76 R CA 1.836 57.934 56.100 -0.004 0.000 0.963 76 R CB -0.875 29.439 30.300 0.023 0.000 0.858 76 R HN 0.237 nan 8.270 nan 0.000 0.435 77 N N 0.658 119.381 118.700 0.038 0.000 2.069 77 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 77 N C 1.725 177.243 175.510 0.013 0.000 1.031 77 N CA 1.541 54.601 53.050 0.016 0.000 0.852 77 N CB -0.328 38.181 38.487 0.037 0.000 1.018 77 N HN 0.257 nan 8.380 nan 0.000 0.423 78 L N -0.214 121.054 121.223 0.076 0.000 2.012 78 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 78 L C 2.260 179.216 176.870 0.143 0.000 1.073 78 L CA 1.287 56.208 54.840 0.136 0.000 0.748 78 L CB -0.303 41.873 42.059 0.195 0.000 0.891 78 L HN 0.068 nan 8.230 nan 0.000 0.431 79 F N 1.056 120.934 119.950 -0.121 0.000 2.084 79 F HA -0.207 4.320 4.527 -0.000 0.000 0.296 79 F C 2.495 178.054 175.800 -0.401 0.000 1.111 79 F CA 1.455 59.080 58.000 -0.625 0.000 1.224 79 F CB -0.298 38.124 39.000 -0.963 0.000 0.991 79 F HN 0.026 nan 8.300 nan 0.000 0.471 80 E N 0.551 120.576 120.200 -0.291 0.000 2.393 80 E HA -0.275 4.075 4.350 -0.000 0.000 0.201 80 E C 1.907 178.366 176.600 -0.235 0.000 1.025 80 E CA 1.323 57.567 56.400 -0.260 0.000 0.856 80 E CB -0.415 29.210 29.700 -0.126 0.000 0.771 80 E HN 0.719 nan 8.360 nan 0.000 0.526 81 E N 0.361 120.441 120.200 -0.200 0.000 2.045 81 E HA -0.001 4.349 4.350 -0.000 0.000 0.190 81 E C 2.060 178.553 176.600 -0.179 0.000 0.968 81 E CA 0.743 57.061 56.400 -0.137 0.000 0.813 81 E CB -0.068 29.593 29.700 -0.064 0.000 0.780 81 E HN 0.116 nan 8.360 nan 0.000 0.455 82 A N 0.738 123.431 122.820 -0.212 0.000 1.940 82 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 82 A C 2.341 179.751 177.584 -0.290 0.000 1.176 82 A CA 1.964 53.879 52.037 -0.204 0.000 0.631 82 A CB -0.703 18.207 19.000 -0.150 0.000 0.814 82 A HN 0.317 nan 8.150 nan 0.000 0.446 83 S N 0.106 115.529 115.700 -0.463 0.000 2.354 83 S HA -0.137 4.333 4.470 -0.000 0.000 0.219 83 S C 1.850 176.318 174.600 -0.220 0.000 1.035 83 S CA 1.485 59.449 58.200 -0.393 0.000 1.037 83 S CB -0.245 62.671 63.200 -0.474 0.000 0.956 83 S HN 0.505 nan 8.310 nan 0.000 0.428 84 K N 1.297 121.583 120.400 -0.190 0.000 2.515 84 K HA 0.135 4.455 4.320 -0.000 0.000 0.196 84 K C 0.577 177.118 176.600 -0.098 0.000 1.038 84 K CA 0.443 56.655 56.287 -0.124 0.000 0.967 84 K CB -0.289 32.145 32.500 -0.110 0.000 0.780 84 K HN 0.132 nan 8.250 nan 0.000 0.483 85 K N 1.704 122.040 120.400 -0.107 0.000 2.249 85 K HA 0.053 4.373 4.320 -0.000 0.000 0.280 85 K C -0.209 176.350 176.600 -0.068 0.000 1.033 85 K CA -0.208 56.032 56.287 -0.078 0.000 0.946 85 K CB 0.674 33.126 32.500 -0.080 0.000 1.005 85 K HN -0.353 nan 8.250 nan 0.000 0.469 86 K N 2.368 122.739 120.400 -0.049 0.000 2.338 86 K HA 0.440 4.760 4.320 -0.000 0.000 0.290 86 K C -0.314 176.265 176.600 -0.035 0.000 1.069 86 K CA 0.188 56.450 56.287 -0.041 0.000 0.941 86 K CB 0.359 32.840 32.500 -0.031 0.000 1.023 86 K HN 0.860 nan 8.250 nan 0.000 0.477 87 G N 0.331 109.108 108.800 -0.038 0.000 2.337 87 G HA2 -0.079 3.880 3.960 -0.000 0.000 0.310 87 G HA3 -0.079 3.880 3.960 -0.000 0.000 0.310 87 G C -1.266 173.612 174.900 -0.036 0.000 1.534 87 G CA -1.086 43.996 45.100 -0.030 0.000 0.982 87 G HN 0.186 nan 8.290 nan 0.000 0.672 88 V N 2.236 122.135 119.914 -0.025 0.000 2.442 88 V HA 0.068 4.188 4.120 -0.000 0.000 0.272 88 V C 2.111 178.189 176.094 -0.027 0.000 0.989 88 V CA 1.503 63.790 62.300 -0.022 0.000 1.123 88 V CB 0.120 31.938 31.823 -0.010 0.000 1.008 88 V HN 0.951 nan 8.190 nan 0.000 0.469 89 T N 4.736 119.259 114.554 -0.052 0.000 2.685 89 T HA -0.218 4.131 4.350 -0.000 0.000 0.268 89 T C 1.951 176.641 174.700 -0.016 0.000 1.034 89 T CA 1.760 63.810 62.100 -0.084 0.000 1.149 89 T CB -0.365 68.404 68.868 -0.165 0.000 0.860 89 T HN 0.885 nan 8.240 nan 0.000 0.449 90 G N 1.510 110.325 108.800 0.026 0.000 2.721 90 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 90 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 90 G C 1.848 176.814 174.900 0.110 0.000 1.265 90 G CA 1.470 46.625 45.100 0.092 0.000 0.796 90 G HN 0.525 nan 8.290 nan 0.000 0.620 91 S N 0.144 115.877 115.700 0.055 0.000 2.380 91 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 91 S C 2.500 177.120 174.600 0.033 0.000 1.050 91 S CA 1.790 60.008 58.200 0.029 0.000 1.100 91 S CB -0.793 62.408 63.200 0.002 0.000 0.984 91 S HN 0.249 nan 8.310 nan 0.000 0.434 92 V N 1.897 121.828 119.914 0.028 0.000 2.231 92 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 92 V C 1.947 178.090 176.094 0.082 0.000 1.058 92 V CA 2.294 64.611 62.300 0.028 0.000 1.022 92 V CB -1.063 30.759 31.823 -0.001 0.000 0.640 92 V HN 0.414 nan 8.190 nan 0.000 0.445 93 F N 0.498 120.399 119.950 -0.082 0.000 2.063 93 F HA -0.286 4.241 4.527 -0.000 0.000 0.297 93 F C 2.129 177.892 175.800 -0.062 0.000 1.099 93 F CA 1.929 59.883 58.000 -0.076 0.000 1.220 93 F CB -0.726 38.268 39.000 -0.011 0.000 0.972 93 F HN 0.041 nan 8.300 nan 0.000 0.487 94 L N -0.637 120.565 121.223 -0.035 0.000 2.046 94 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 94 L C 2.840 179.637 176.870 -0.122 0.000 1.077 94 L CA 1.212 55.952 54.840 -0.168 0.000 0.747 94 L CB -1.746 40.274 42.059 -0.065 0.000 0.896 94 L HN 0.336 nan 8.230 nan 0.000 0.432 95 G N 1.057 109.823 108.800 -0.058 0.000 2.649 95 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.220 95 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.220 95 G C 1.445 176.350 174.900 0.008 0.000 1.189 95 G CA 1.232 46.318 45.100 -0.024 0.000 0.777 95 G HN 0.147 nan 8.290 nan 0.000 0.602 96 L N 0.208 121.416 121.223 -0.024 0.000 2.005 96 L HA 0.107 4.447 4.340 -0.000 0.000 0.207 96 L C 3.014 179.854 176.870 -0.051 0.000 1.072 96 L CA 0.876 55.700 54.840 -0.026 0.000 0.744 96 L CB -1.723 40.319 42.059 -0.028 0.000 0.895 96 L HN 0.204 nan 8.230 nan 0.000 0.433 97 L N -0.173 120.936 121.223 -0.191 0.000 2.043 97 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 97 L C 2.666 179.573 176.870 0.063 0.000 1.075 97 L CA 1.306 55.993 54.840 -0.256 0.000 0.752 97 L CB -0.249 41.383 42.059 -0.712 0.000 0.891 97 L HN 0.309 nan 8.230 nan 0.000 0.432 98 E N -0.289 119.980 120.200 0.116 0.000 2.204 98 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 98 E C 1.941 178.698 176.600 0.261 0.000 0.989 98 E CA 0.861 57.420 56.400 0.265 0.000 0.824 98 E CB 0.043 29.831 29.700 0.147 0.000 0.756 98 E HN 0.230 nan 8.360 nan 0.000 0.477 99 S N 0.255 116.048 115.700 0.155 0.000 2.631 99 S HA 0.142 4.611 4.470 -0.000 0.000 0.217 99 S C 0.303 174.928 174.600 0.042 0.000 0.958 99 S CA -0.154 58.078 58.200 0.052 0.000 0.920 99 S CB -0.079 63.109 63.200 -0.020 0.000 0.776 99 S HN 0.138 nan 8.310 nan 0.000 0.517 100 R N 1.062 121.624 120.500 0.102 0.000 2.537 100 R HA 0.124 4.464 4.340 -0.000 0.000 0.280 100 R C 1.226 177.586 176.300 0.100 0.000 1.058 100 R CA -0.361 55.803 56.100 0.107 0.000 1.057 100 R CB 0.274 30.652 30.300 0.131 0.000 0.973 100 R HN 0.124 nan 8.270 nan 0.000 0.438 101 L N 3.733 125.020 121.223 0.106 0.000 1.989 101 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 101 L C 1.926 178.830 176.870 0.057 0.000 1.071 101 L CA 2.229 57.108 54.840 0.065 0.000 0.749 101 L CB -0.575 41.520 42.059 0.060 0.000 0.890 101 L HN 0.797 nan 8.230 nan 0.000 0.431 102 D N -1.316 119.125 120.400 0.068 0.000 2.271 102 D HA -0.267 4.373 4.640 -0.000 0.000 0.207 102 D C 1.693 178.032 176.300 0.064 0.000 0.983 102 D CA 1.658 55.694 54.000 0.061 0.000 0.878 102 D CB -0.607 40.222 40.800 0.049 0.000 0.920 102 D HN 0.630 nan 8.370 nan 0.000 0.479 103 N N 0.154 118.902 118.700 0.079 0.000 2.245 103 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 103 N C 1.852 177.445 175.510 0.139 0.000 1.036 103 N CA 1.783 54.888 53.050 0.090 0.000 0.857 103 N CB -0.122 38.441 38.487 0.127 0.000 1.015 103 N HN -0.030 nan 8.380 nan 0.000 0.436 104 V N 0.624 120.612 119.914 0.122 0.000 2.277 104 V HA -0.288 3.832 4.120 -0.000 0.000 0.253 104 V C 2.379 178.438 176.094 -0.059 0.000 1.067 104 V CA 1.789 64.139 62.300 0.083 0.000 1.047 104 V CB -0.927 30.926 31.823 0.051 0.000 0.649 104 V HN 0.230 nan 8.190 nan 0.000 0.447 105 V N -0.769 119.105 119.914 -0.066 0.000 2.219 105 V HA -0.365 3.755 4.120 -0.000 0.000 0.248 105 V C 2.224 178.252 176.094 -0.109 0.000 1.053 105 V CA 2.898 65.108 62.300 -0.151 0.000 1.009 105 V CB -0.788 31.059 31.823 0.040 0.000 0.636 105 V HN 0.694 nan 8.190 nan 0.000 0.445 106 Y N 0.931 121.181 120.300 -0.082 0.000 2.114 106 Y HA -0.268 4.282 4.550 -0.000 0.000 0.282 106 Y C 2.753 178.601 175.900 -0.086 0.000 1.165 106 Y CA 1.981 60.046 58.100 -0.059 0.000 1.148 106 Y CB -0.307 38.127 38.460 -0.045 0.000 0.972 106 Y HN 0.042 nan 8.280 nan 0.000 0.504 107 R N -0.152 120.354 120.500 0.010 0.000 2.091 107 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 107 R C 2.152 178.297 176.300 -0.259 0.000 1.136 107 R CA 1.570 57.609 56.100 -0.103 0.000 0.959 107 R CB -1.038 29.297 30.300 0.058 0.000 0.856 107 R HN 0.390 nan 8.270 nan 0.000 0.437 108 L N -0.125 120.903 121.223 -0.324 0.000 2.362 108 L HA 0.009 4.349 4.340 -0.000 0.000 0.219 108 L C 1.269 177.942 176.870 -0.328 0.000 1.134 108 L CA 1.825 56.395 54.840 -0.450 0.000 0.807 108 L CB -0.340 41.165 42.059 -0.923 0.000 0.927 108 L HN 0.561 nan 8.230 nan 0.000 0.447 109 G N -2.582 106.060 108.800 -0.263 0.000 2.176 109 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.253 109 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.253 109 G C 0.879 175.874 174.900 0.159 0.000 0.979 109 G CA 0.332 45.376 45.100 -0.094 0.000 0.641 109 G HN 0.213 nan 8.290 nan 0.000 0.530 110 F N 1.121 121.043 119.950 -0.046 0.000 2.408 110 F HA 0.428 4.955 4.527 -0.000 0.000 0.300 110 F C 1.778 177.574 175.800 -0.006 0.000 1.090 110 F CA 0.594 58.581 58.000 -0.022 0.000 1.427 110 F CB -0.684 38.315 39.000 -0.002 0.000 1.070 110 F HN 0.609 nan 8.300 nan 0.000 0.549 111 A N -0.742 122.193 122.820 0.192 0.000 2.414 111 A HA 0.560 4.880 4.320 -0.000 0.000 0.306 111 A C 0.692 178.333 177.584 0.095 0.000 1.054 111 A CA -0.223 51.901 52.037 0.145 0.000 0.724 111 A CB 1.418 20.527 19.000 0.183 0.000 1.267 111 A HN -0.060 nan 8.150 nan 0.000 0.418 112 V N 1.853 121.814 119.914 0.078 0.000 2.407 112 V HA 0.011 4.131 4.120 -0.000 0.000 0.248 112 V C 0.921 177.120 176.094 0.174 0.000 1.055 112 V CA 2.692 65.015 62.300 0.039 0.000 1.049 112 V CB -0.270 31.559 31.823 0.011 0.000 0.662 112 V HN 1.340 nan 8.190 nan 0.000 0.455 113 S N -1.746 114.120 115.700 0.277 0.000 2.599 113 S HA 0.517 4.987 4.470 -0.000 0.000 0.287 113 S C 0.582 175.248 174.600 0.111 0.000 1.105 113 S CA -0.874 57.496 58.200 0.283 0.000 0.899 113 S CB 1.759 65.011 63.200 0.087 0.000 1.100 113 S HN 0.271 nan 8.310 nan 0.000 0.482 114 R N 0.649 120.926 120.500 -0.371 0.000 2.073 114 R HA 0.009 4.349 4.340 -0.000 0.000 0.234 114 R C 2.165 178.407 176.300 -0.096 0.000 1.134 114 R CA 1.166 57.053 56.100 -0.355 0.000 0.952 114 R CB -0.474 29.509 30.300 -0.528 0.000 0.850 114 R HN 0.646 nan 8.270 nan 0.000 0.433 115 R N 0.842 121.299 120.500 -0.071 0.000 2.154 115 R HA -0.210 4.130 4.340 -0.000 0.000 0.248 115 R C 2.221 178.538 176.300 0.029 0.000 1.155 115 R CA 1.463 57.559 56.100 -0.008 0.000 0.979 115 R CB -0.294 30.010 30.300 0.006 0.000 0.869 115 R HN 0.481 nan 8.270 nan 0.000 0.452 116 Q N -0.052 119.778 119.800 0.050 0.000 2.033 116 Q HA -0.040 4.300 4.340 -0.000 0.000 0.196 116 Q C 2.061 178.125 176.000 0.106 0.000 0.970 116 Q CA 1.194 57.047 55.803 0.084 0.000 0.828 116 Q CB -0.078 28.716 28.738 0.094 0.000 0.895 116 Q HN 0.282 nan 8.270 nan 0.000 0.440 117 A N 1.407 124.297 122.820 0.118 0.000 1.958 117 A HA -0.281 4.038 4.320 -0.000 0.000 0.221 117 A C 2.105 179.746 177.584 0.095 0.000 1.178 117 A CA 1.837 53.953 52.037 0.131 0.000 0.642 117 A CB -0.719 18.372 19.000 0.152 0.000 0.816 117 A HN 0.437 nan 8.150 nan 0.000 0.453 118 R N -0.868 119.667 120.500 0.058 0.000 2.070 118 R HA -0.209 4.131 4.340 -0.000 0.000 0.233 118 R C 2.512 178.825 176.300 0.021 0.000 1.137 118 R CA 1.901 58.021 56.100 0.034 0.000 0.945 118 R CB -0.366 29.945 30.300 0.019 0.000 0.845 118 R HN 0.733 nan 8.270 nan 0.000 0.430 119 Q N 0.448 120.276 119.800 0.047 0.000 2.096 119 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 119 Q C 2.114 178.183 176.000 0.115 0.000 0.993 119 Q CA 2.279 58.117 55.803 0.058 0.000 0.862 119 Q CB -0.190 28.657 28.738 0.182 0.000 0.915 119 Q HN 0.412 nan 8.270 nan 0.000 0.416 120 L N -0.540 120.809 121.223 0.210 0.000 1.970 120 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 120 L C 2.452 179.413 176.870 0.152 0.000 1.071 120 L CA 1.274 56.298 54.840 0.306 0.000 0.751 120 L CB -1.051 41.172 42.059 0.274 0.000 0.889 120 L HN 0.156 nan 8.230 nan 0.000 0.432 121 V N 0.068 120.039 119.914 0.094 0.000 2.278 121 V HA -0.356 3.764 4.120 -0.000 0.000 0.251 121 V C 2.785 178.856 176.094 -0.040 0.000 1.062 121 V CA 2.305 64.627 62.300 0.037 0.000 1.038 121 V CB -0.697 31.145 31.823 0.032 0.000 0.646 121 V HN 0.414 nan 8.190 nan 0.000 0.447 122 R N -0.005 120.419 120.500 -0.126 0.000 2.082 122 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 122 R C 1.956 178.088 176.300 -0.279 0.000 1.136 122 R CA 1.657 57.609 56.100 -0.246 0.000 0.935 122 R CB -0.696 29.375 30.300 -0.382 0.000 0.842 122 R HN 0.636 nan 8.270 nan 0.000 0.430 123 H N -0.110 118.878 119.070 -0.137 0.000 3.068 123 H HA 0.146 4.702 4.556 -0.000 0.000 0.297 123 H C 0.819 175.928 175.328 -0.364 0.000 1.135 123 H CA 0.821 56.697 56.048 -0.287 0.000 1.207 123 H CB -0.799 28.673 29.762 -0.484 0.000 1.307 123 H HN 0.610 nan 8.280 nan 0.000 0.624 124 G N 1.018 109.758 108.800 -0.100 0.000 2.244 124 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.274 124 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.274 124 G C 0.881 175.801 174.900 0.032 0.000 1.002 124 G CA 0.649 45.725 45.100 -0.040 0.000 0.740 124 G HN 0.520 nan 8.290 nan 0.000 0.516 125 H N -1.076 118.033 119.070 0.064 0.000 2.547 125 H HA 0.249 4.804 4.556 -0.000 0.000 0.272 125 H C 1.467 176.815 175.328 0.033 0.000 0.989 125 H CA 0.804 56.880 56.048 0.047 0.000 1.214 125 H CB 0.175 29.978 29.762 0.068 0.000 1.389 125 H HN 0.504 nan 8.280 nan 0.000 0.577 126 I N -0.867 119.789 120.570 0.144 0.000 2.982 126 I HA 0.297 4.467 4.170 -0.000 0.000 0.312 126 I C 0.629 176.770 176.117 0.040 0.000 1.041 126 I CA -0.542 60.819 61.300 0.101 0.000 1.053 126 I CB 2.155 40.214 38.000 0.099 0.000 1.248 126 I HN -0.138 nan 8.210 nan 0.000 0.471 127 T N 2.282 116.853 114.554 0.029 0.000 2.923 127 T HA 0.730 5.079 4.350 -0.000 0.000 0.311 127 T C -1.822 172.855 174.700 -0.039 0.000 1.183 127 T CA -0.495 61.598 62.100 -0.012 0.000 1.020 127 T CB 1.186 70.056 68.868 0.003 0.000 1.165 127 T HN 0.273 nan 8.240 nan 0.000 0.482 128 V N 5.413 125.272 119.914 -0.092 0.000 2.409 128 V HA 0.463 4.583 4.120 -0.000 0.000 0.290 128 V C 0.628 176.690 176.094 -0.054 0.000 1.017 128 V CA -0.797 61.433 62.300 -0.117 0.000 0.841 128 V CB 0.805 32.447 31.823 -0.301 0.000 1.003 128 V HN 1.167 nan 8.190 nan 0.000 0.426 129 N N 3.880 122.572 118.700 -0.014 0.000 2.693 129 N HA -0.276 4.464 4.740 -0.000 0.000 0.249 129 N C 0.925 176.441 175.510 0.010 0.000 1.119 129 N CA 0.666 53.722 53.050 0.011 0.000 0.717 129 N CB -0.573 37.928 38.487 0.024 0.000 1.071 129 N HN 1.241 nan 8.380 nan 0.000 0.555 130 G N 0.072 108.874 108.800 0.003 0.000 1.819 130 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.217 130 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.217 130 G C -0.389 174.512 174.900 0.000 0.000 1.982 130 G CA -0.268 44.836 45.100 0.005 0.000 1.468 130 G HN 0.235 nan 8.290 nan 0.000 0.474 131 R N 2.044 122.545 120.500 0.002 0.000 2.585 131 R HA 0.470 4.810 4.340 -0.000 0.000 0.275 131 R C 1.004 177.295 176.300 -0.014 0.000 1.018 131 R CA 0.523 56.624 56.100 0.001 0.000 1.072 131 R CB 0.283 30.589 30.300 0.011 0.000 0.953 131 R HN 0.792 nan 8.270 nan 0.000 0.419 132 R N 0.821 121.316 120.500 -0.009 0.000 2.641 132 R HA 0.398 4.738 4.340 -0.000 0.000 0.269 132 R C -0.757 175.524 176.300 -0.030 0.000 1.074 132 R CA -0.516 55.573 56.100 -0.018 0.000 1.133 132 R CB 0.617 30.918 30.300 0.001 0.000 1.029 132 R HN 0.242 nan 8.270 nan 0.000 0.488 133 V N 1.319 121.200 119.914 -0.056 0.000 3.046 133 V HA 0.339 4.459 4.120 -0.000 0.000 0.316 133 V C -0.433 175.641 176.094 -0.033 0.000 1.104 133 V CA -0.500 61.763 62.300 -0.062 0.000 1.006 133 V CB 2.124 33.832 31.823 -0.191 0.000 1.058 133 V HN 1.103 nan 8.190 nan 0.000 0.440 134 D N -0.002 120.394 120.400 -0.007 0.000 2.516 134 D HA 0.106 4.746 4.640 -0.000 0.000 0.241 134 D C -0.293 176.010 176.300 0.005 0.000 1.246 134 D CA -0.155 53.837 54.000 -0.015 0.000 0.808 134 D CB 0.213 40.997 40.800 -0.026 0.000 1.147 134 D HN 0.163 nan 8.370 nan 0.000 0.527 135 L N 1.999 123.254 121.223 0.053 0.000 2.260 135 L HA 0.369 4.709 4.340 -0.000 0.000 0.289 135 L C -1.454 175.473 176.870 0.095 0.000 1.057 135 L CA -1.867 53.022 54.840 0.082 0.000 0.811 135 L CB 0.945 43.091 42.059 0.145 0.000 1.184 135 L HN -0.263 nan 8.230 nan 0.000 0.429 136 P HA -0.121 nan 4.420 nan 0.000 0.215 136 P C 1.478 178.837 177.300 0.098 0.000 1.153 136 P CA 1.175 64.315 63.100 0.067 0.000 0.853 136 P CB 0.346 32.074 31.700 0.045 0.000 0.788 137 S N -2.745 113.010 115.700 0.092 0.000 2.507 137 S HA -0.144 4.326 4.470 -0.000 0.000 0.235 137 S C 0.732 175.388 174.600 0.093 0.000 0.988 137 S CA -0.120 58.130 58.200 0.083 0.000 0.944 137 S CB -1.523 61.711 63.200 0.055 0.000 0.762 137 S HN 0.080 nan 8.310 nan 0.000 0.526 138 Y N 3.547 123.847 120.300 0.001 0.000 2.895 138 Y HA 0.112 4.662 4.550 -0.000 0.000 0.334 138 Y C 0.582 176.465 175.900 -0.028 0.000 1.261 138 Y CA -0.358 57.735 58.100 -0.012 0.000 1.560 138 Y CB 0.220 38.672 38.460 -0.013 0.000 1.253 138 Y HN 0.124 nan 8.280 nan 0.000 0.582 139 R N 5.131 125.509 120.500 -0.203 0.000 2.255 139 R HA 0.457 4.797 4.340 -0.000 0.000 0.326 139 R C -1.229 175.071 176.300 -0.001 0.000 0.986 139 R CA -0.841 55.222 56.100 -0.061 0.000 0.847 139 R CB 0.977 31.202 30.300 -0.125 0.000 1.111 139 R HN 0.544 nan 8.270 nan 0.000 0.452 140 V N 5.121 125.006 119.914 -0.047 0.000 2.555 140 V HA 0.209 4.329 4.120 -0.000 0.000 0.286 140 V C 0.859 176.808 176.094 -0.242 0.000 1.044 140 V CA -0.127 62.047 62.300 -0.210 0.000 1.026 140 V CB 0.912 32.306 31.823 -0.715 0.000 0.981 140 V HN 0.726 nan 8.190 nan 0.000 0.480 141 R N 4.585 125.046 120.500 -0.066 0.000 2.541 141 R HA 0.464 4.804 4.340 -0.000 0.000 0.254 141 R C -2.586 173.842 176.300 0.213 0.000 1.130 141 R CA -1.847 54.293 56.100 0.066 0.000 1.152 141 R CB 0.313 30.658 30.300 0.075 0.000 1.222 141 R HN 0.419 nan 8.270 nan 0.000 0.579 142 P HA 0.180 nan 4.420 nan 0.000 0.293 142 P C -0.726 176.720 177.300 0.243 0.000 1.313 142 P CA 0.016 63.337 63.100 0.368 0.000 0.787 142 P CB 1.257 33.093 31.700 0.227 0.000 0.910 143 G N 1.855 110.811 108.800 0.260 0.000 2.742 143 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.257 143 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.257 143 G C -0.873 174.114 174.900 0.145 0.000 1.143 143 G CA -0.672 44.526 45.100 0.165 0.000 1.064 143 G HN 0.407 nan 8.290 nan 0.000 0.529 144 D N 0.060 120.560 120.400 0.166 0.000 2.419 144 D HA 0.598 5.237 4.640 -0.000 0.000 0.234 144 D C 0.097 176.454 176.300 0.095 0.000 1.014 144 D CA -0.357 53.704 54.000 0.101 0.000 0.919 144 D CB 1.274 42.104 40.800 0.051 0.000 1.366 144 D HN 0.342 nan 8.370 nan 0.000 0.490 145 E N 0.938 121.174 120.200 0.060 0.000 2.155 145 E HA 0.352 4.702 4.350 -0.000 0.000 0.264 145 E C -0.434 176.199 176.600 0.055 0.000 0.886 145 E CA -0.681 55.757 56.400 0.064 0.000 0.752 145 E CB 1.708 31.440 29.700 0.054 0.000 1.133 145 E HN 0.224 nan 8.360 nan 0.000 0.414 146 I N 2.907 123.527 120.570 0.084 0.000 2.306 146 I HA 0.459 4.629 4.170 -0.000 0.000 0.288 146 I C 0.159 176.417 176.117 0.235 0.000 1.036 146 I CA -0.332 61.030 61.300 0.103 0.000 1.221 146 I CB 0.347 38.376 38.000 0.048 0.000 1.385 146 I HN 0.445 nan 8.210 nan 0.000 0.472 147 A N 6.473 129.399 122.820 0.176 0.000 2.430 147 A HA 0.835 5.155 4.320 -0.000 0.000 0.300 147 A C -0.679 176.951 177.584 0.076 0.000 1.124 147 A CA -0.564 51.554 52.037 0.136 0.000 0.766 147 A CB 1.689 20.721 19.000 0.053 0.000 1.328 147 A HN 0.319 nan 8.150 nan 0.000 0.424 148 V N 1.299 121.172 119.914 -0.068 0.000 2.509 148 V HA 0.547 4.666 4.120 -0.000 0.000 0.284 148 V C 1.132 177.194 176.094 -0.053 0.000 1.047 148 V CA -0.098 62.137 62.300 -0.108 0.000 0.952 148 V CB 0.866 32.514 31.823 -0.291 0.000 0.988 148 V HN 1.284 nan 8.190 nan 0.000 0.469 149 A N 3.904 126.722 122.820 -0.004 0.000 2.482 149 A HA 0.156 4.476 4.320 -0.000 0.000 0.249 149 A C 1.455 179.033 177.584 -0.010 0.000 1.114 149 A CA 0.618 52.662 52.037 0.012 0.000 0.797 149 A CB 0.098 19.132 19.000 0.057 0.000 1.067 149 A HN 0.996 nan 8.150 nan 0.000 0.514 150 E N 0.625 120.824 120.200 -0.002 0.000 2.060 150 E HA -0.166 4.184 4.350 -0.000 0.000 0.189 150 E C 1.730 178.323 176.600 -0.011 0.000 0.974 150 E CA 1.512 57.904 56.400 -0.012 0.000 0.808 150 E CB -0.668 29.028 29.700 -0.007 0.000 0.768 150 E HN 0.748 nan 8.360 nan 0.000 0.453 151 K N 0.968 121.372 120.400 0.007 0.000 2.160 151 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 151 K C 2.158 178.759 176.600 0.001 0.000 1.047 151 K CA 1.593 57.887 56.287 0.011 0.000 0.930 151 K CB 0.028 32.548 32.500 0.034 0.000 0.720 151 K HN 0.088 nan 8.250 nan 0.000 0.450 152 S N 0.669 116.369 115.700 0.001 0.000 2.335 152 S HA -0.121 4.349 4.470 -0.000 0.000 0.216 152 S C 1.469 176.011 174.600 -0.098 0.000 1.032 152 S CA 1.189 59.349 58.200 -0.066 0.000 1.000 152 S CB -0.371 62.786 63.200 -0.072 0.000 0.928 152 S HN 0.370 nan 8.310 nan 0.000 0.434 153 R N 1.974 122.419 120.500 -0.090 0.000 2.459 153 R HA -0.247 4.093 4.340 -0.000 0.000 0.216 153 R C 0.584 176.826 176.300 -0.096 0.000 0.939 153 R CA 1.982 58.023 56.100 -0.098 0.000 0.742 153 R CB -1.067 29.189 30.300 -0.072 0.000 0.901 153 R HN 0.631 nan 8.270 nan 0.000 0.382 154 N N 1.157 119.811 118.700 -0.077 0.000 3.131 154 N HA 0.119 4.859 4.740 -0.000 0.000 0.312 154 N C -0.903 174.562 175.510 -0.075 0.000 1.433 154 N CA 0.083 53.090 53.050 -0.071 0.000 1.141 154 N CB 0.306 38.762 38.487 -0.052 0.000 1.431 154 N HN 0.193 nan 8.380 nan 0.000 0.523 155 L N 0.737 121.900 121.223 -0.100 0.000 2.298 155 L HA 0.295 4.635 4.340 -0.000 0.000 0.284 155 L C 1.366 178.178 176.870 -0.097 0.000 1.013 155 L CA -0.686 54.091 54.840 -0.104 0.000 0.824 155 L CB 1.683 43.648 42.059 -0.157 0.000 1.221 155 L HN 0.145 nan 8.230 nan 0.000 0.418 156 E N 1.531 121.689 120.200 -0.070 0.000 2.340 156 E HA -0.362 3.988 4.350 -0.000 0.000 0.246 156 E C 1.725 178.289 176.600 -0.060 0.000 1.077 156 E CA 2.105 58.471 56.400 -0.056 0.000 1.060 156 E CB -0.155 29.519 29.700 -0.043 0.000 0.935 156 E HN 0.529 nan 8.360 nan 0.000 0.495 157 L N 1.037 122.223 121.223 -0.063 0.000 1.991 157 L HA -0.272 4.068 4.340 -0.000 0.000 0.221 157 L C 2.308 179.140 176.870 -0.064 0.000 1.079 157 L CA 1.786 56.593 54.840 -0.055 0.000 0.778 157 L CB -0.642 41.384 42.059 -0.055 0.000 0.893 157 L HN 0.294 nan 8.230 nan 0.000 0.437 158 I N -0.802 119.706 120.570 -0.102 0.000 2.181 158 I HA -0.358 3.812 4.170 -0.000 0.000 0.247 158 I C 2.645 178.704 176.117 -0.096 0.000 1.081 158 I CA 1.448 62.677 61.300 -0.120 0.000 1.340 158 I CB -1.042 36.856 38.000 -0.170 0.000 1.036 158 I HN 0.407 nan 8.210 nan 0.000 0.417 159 R N 0.766 121.218 120.500 -0.081 0.000 2.078 159 R HA -0.145 4.194 4.340 -0.000 0.000 0.224 159 R C 2.136 178.409 176.300 -0.045 0.000 1.149 159 R CA 1.274 57.336 56.100 -0.064 0.000 0.916 159 R CB -1.070 29.196 30.300 -0.056 0.000 0.821 159 R HN 0.527 nan 8.270 nan 0.000 0.434 160 Q N 0.764 120.543 119.800 -0.035 0.000 2.142 160 Q HA -0.225 4.115 4.340 -0.000 0.000 0.213 160 Q C 1.755 177.745 176.000 -0.018 0.000 1.004 160 Q CA 1.921 57.710 55.803 -0.023 0.000 0.883 160 Q CB -0.387 28.340 28.738 -0.019 0.000 0.939 160 Q HN 0.418 nan 8.270 nan 0.000 0.413 161 N N 0.582 119.272 118.700 -0.016 0.000 2.171 161 N HA -0.073 4.667 4.740 -0.000 0.000 0.184 161 N C 1.732 177.242 175.510 0.001 0.000 1.021 161 N CA 0.804 53.853 53.050 -0.002 0.000 0.854 161 N CB -0.182 38.314 38.487 0.014 0.000 0.994 161 N HN 0.225 nan 8.380 nan 0.000 0.426 162 L N 1.108 122.321 121.223 -0.018 0.000 2.622 162 L HA -0.096 4.244 4.340 -0.000 0.000 0.233 162 L C 2.175 179.031 176.870 -0.022 0.000 1.156 162 L CA 0.593 55.418 54.840 -0.025 0.000 0.866 162 L CB 0.064 42.076 42.059 -0.079 0.000 0.980 162 L HN 0.104 nan 8.230 nan 0.000 0.448 163 E N 0.402 120.590 120.200 -0.021 0.000 2.035 163 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 163 E C 1.995 178.587 176.600 -0.014 0.000 0.966 163 E CA 1.260 57.648 56.400 -0.020 0.000 0.823 163 E CB -0.244 29.445 29.700 -0.020 0.000 0.791 163 E HN 0.192 nan 8.360 nan 0.000 0.459 164 A N 0.887 123.701 122.820 -0.010 0.000 2.272 164 A HA -0.126 4.194 4.320 -0.000 0.000 0.213 164 A C 1.857 179.434 177.584 -0.012 0.000 1.183 164 A CA 1.398 53.429 52.037 -0.009 0.000 0.719 164 A CB -0.654 18.345 19.000 -0.002 0.000 0.771 164 A HN 0.321 nan 8.150 nan 0.000 0.484 165 M N -0.137 119.458 119.600 -0.009 0.000 2.419 165 M HA 0.038 4.518 4.480 -0.000 0.000 0.264 165 M C 0.413 176.705 176.300 -0.013 0.000 1.082 165 M CA 0.691 55.987 55.300 -0.008 0.000 1.119 165 M CB -0.755 31.853 32.600 0.014 0.000 1.398 165 M HN 0.243 nan 8.290 nan 0.000 0.453 166 K N 1.245 121.637 120.400 -0.014 0.000 2.361 166 K HA 0.224 4.544 4.320 -0.000 0.000 0.283 166 K C 1.026 177.614 176.600 -0.019 0.000 1.078 166 K CA 0.591 56.869 56.287 -0.016 0.000 1.041 166 K CB -0.115 32.375 32.500 -0.017 0.000 0.932 166 K HN 0.466 nan 8.250 nan 0.000 0.462 167 G N 2.949 111.736 108.800 -0.022 0.000 2.981 167 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.198 167 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.198 167 G C -0.197 174.685 174.900 -0.030 0.000 1.806 167 G CA -0.781 44.304 45.100 -0.024 0.000 1.374 167 G HN 0.487 nan 8.290 nan 0.000 0.555 168 R N 1.960 122.440 120.500 -0.034 0.000 2.678 168 R HA 0.455 4.795 4.340 -0.000 0.000 0.264 168 R C 0.677 176.947 176.300 -0.051 0.000 0.995 168 R CA 0.697 56.771 56.100 -0.043 0.000 1.098 168 R CB 0.174 30.446 30.300 -0.046 0.000 0.949 168 R HN 0.520 nan 8.270 nan 0.000 0.422 169 K N 0.605 120.971 120.400 -0.057 0.000 2.098 169 K HA 0.433 4.753 4.320 -0.000 0.000 0.261 169 K C -0.857 175.679 176.600 -0.107 0.000 0.987 169 K CA -0.644 55.601 56.287 -0.071 0.000 0.916 169 K CB 1.428 33.893 32.500 -0.057 0.000 1.039 169 K HN 0.157 nan 8.250 nan 0.000 0.455 170 V N 1.929 121.754 119.914 -0.148 0.000 2.443 170 V HA 0.251 4.371 4.120 -0.000 0.000 0.293 170 V C 0.193 176.074 176.094 -0.355 0.000 1.021 170 V CA -1.133 61.023 62.300 -0.240 0.000 0.848 170 V CB 1.259 32.943 31.823 -0.231 0.000 0.998 170 V HN 1.005 nan 8.190 nan 0.000 0.424 171 G N 6.685 115.190 108.800 -0.492 0.000 2.945 171 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.304 171 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.304 171 G C -1.354 173.233 174.900 -0.522 0.000 0.260 171 G CA -0.267 44.391 45.100 -0.736 0.000 1.210 171 G HN 0.686 nan 8.290 nan 0.000 0.218 172 P HA -0.117 nan 4.420 nan 0.000 0.225 172 P C 1.073 178.448 177.300 0.125 0.000 1.141 172 P CA 1.722 64.870 63.100 0.079 0.000 0.774 172 P CB -0.029 31.776 31.700 0.174 0.000 0.760 173 W N -1.742 119.492 121.300 -0.110 0.000 3.102 173 W HA 0.492 5.152 4.660 -0.000 0.000 0.401 173 W C -0.731 175.647 176.519 -0.236 0.000 1.070 173 W CA -0.410 56.810 57.345 -0.208 0.000 1.921 173 W CB -0.339 28.958 29.460 -0.272 0.000 1.118 173 W HN -0.286 nan 8.180 nan 0.000 0.647 174 L N 2.556 123.498 121.223 -0.467 0.000 2.445 174 L HA 0.517 4.857 4.340 -0.000 0.000 0.262 174 L C -0.210 176.531 176.870 -0.215 0.000 0.974 174 L CA -1.226 53.390 54.840 -0.374 0.000 0.822 174 L CB 2.447 44.176 42.059 -0.551 0.000 1.339 174 L HN 0.016 nan 8.230 nan 0.000 0.409 175 S N 2.490 118.120 115.700 -0.117 0.000 2.552 175 S HA 0.774 5.244 4.470 -0.000 0.000 0.314 175 S C -1.098 173.476 174.600 -0.043 0.000 1.099 175 S CA -0.641 57.517 58.200 -0.069 0.000 1.070 175 S CB 1.892 65.073 63.200 -0.032 0.000 0.998 175 S HN 0.466 nan 8.310 nan 0.000 0.474 176 L N 2.257 123.457 121.223 -0.040 0.000 2.362 176 L HA 0.683 5.023 4.340 -0.000 0.000 0.271 176 L C -1.165 175.714 176.870 0.015 0.000 1.002 176 L CA -0.149 54.690 54.840 -0.001 0.000 0.818 176 L CB 2.056 44.102 42.059 -0.021 0.000 1.298 176 L HN 0.860 nan 8.230 nan 0.000 0.420 177 D N 3.486 123.912 120.400 0.043 0.000 2.456 177 D HA 0.151 4.791 4.640 -0.000 0.000 0.287 177 D C 1.036 177.351 176.300 0.025 0.000 1.186 177 D CA -0.117 53.898 54.000 0.026 0.000 0.916 177 D CB 1.025 41.839 40.800 0.023 0.000 1.029 177 D HN 0.417 nan 8.370 nan 0.000 0.498 178 V N 2.544 122.470 119.914 0.020 0.000 2.363 178 V HA -0.321 3.799 4.120 -0.000 0.000 0.254 178 V C 2.084 178.162 176.094 -0.026 0.000 1.074 178 V CA 1.897 64.201 62.300 0.007 0.000 1.069 178 V CB -0.412 31.410 31.823 -0.001 0.000 0.659 178 V HN 0.468 nan 8.190 nan 0.000 0.455 179 E N 0.622 120.808 120.200 -0.023 0.000 1.996 179 E HA -0.118 4.232 4.350 -0.000 0.000 0.197 179 E C 2.355 178.927 176.600 -0.047 0.000 1.002 179 E CA 1.260 57.640 56.400 -0.034 0.000 0.840 179 E CB -0.816 28.870 29.700 -0.023 0.000 0.786 179 E HN 0.559 nan 8.360 nan 0.000 0.469 180 G N 0.599 109.378 108.800 -0.036 0.000 2.527 180 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 180 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 180 G C 0.497 175.356 174.900 -0.069 0.000 1.117 180 G CA 0.932 46.007 45.100 -0.041 0.000 0.759 180 G HN 0.289 nan 8.290 nan 0.000 0.556 181 M N -1.315 118.232 119.600 -0.087 0.000 2.353 181 M HA -0.152 4.328 4.480 -0.000 0.000 0.202 181 M C 0.241 176.484 176.300 -0.095 0.000 0.434 181 M CA 0.787 55.970 55.300 -0.196 0.000 0.477 181 M CB -1.688 30.722 32.600 -0.317 0.000 1.592 181 M HN 0.246 nan 8.290 nan 0.000 0.895 182 K N 0.219 120.655 120.400 0.060 0.000 2.502 182 K HA 0.901 5.221 4.320 -0.000 0.000 0.256 182 K C 0.489 177.239 176.600 0.249 0.000 1.053 182 K CA -0.335 56.036 56.287 0.141 0.000 1.002 182 K CB 1.891 34.434 32.500 0.070 0.000 1.384 182 K HN 0.366 nan 8.250 nan 0.000 0.537 183 G N 1.351 110.248 108.800 0.162 0.000 1.959 183 G HA2 0.116 4.076 3.960 -0.000 0.000 0.289 183 G HA3 0.116 4.076 3.960 -0.000 0.000 0.289 183 G C -1.645 173.304 174.900 0.082 0.000 1.705 183 G CA -0.752 44.411 45.100 0.105 0.000 0.913 183 G HN 0.266 nan 8.290 nan 0.000 0.686 184 K N 0.992 121.431 120.400 0.065 0.000 2.118 184 K HA 0.527 4.847 4.320 -0.000 0.000 0.254 184 K C -0.958 175.729 176.600 0.146 0.000 0.961 184 K CA -0.978 55.370 56.287 0.102 0.000 0.876 184 K CB 2.046 34.592 32.500 0.078 0.000 1.077 184 K HN 0.286 nan 8.250 nan 0.000 0.440 185 F N 4.310 124.278 119.950 0.031 0.000 2.467 185 F HA 0.166 4.693 4.527 -0.000 0.000 0.349 185 F C 0.935 176.790 175.800 0.093 0.000 1.182 185 F CA -0.504 57.539 58.000 0.071 0.000 1.279 185 F CB -0.581 38.483 39.000 0.106 0.000 1.626 185 F HN 0.526 nan 8.300 nan 0.000 0.596 186 L N 2.216 123.406 121.223 -0.053 0.000 1.987 186 L HA -0.238 4.102 4.340 -0.000 0.000 0.230 186 L C 1.343 178.157 176.870 -0.094 0.000 1.089 186 L CA 1.797 56.604 54.840 -0.055 0.000 0.802 186 L CB -0.640 41.386 42.059 -0.055 0.000 0.905 186 L HN 0.446 nan 8.230 nan 0.000 0.441 187 R N -1.347 119.022 120.500 -0.218 0.000 2.869 187 R HA 0.548 4.888 4.340 -0.000 0.000 0.263 187 R C -1.163 174.922 176.300 -0.359 0.000 1.066 187 R CA -1.095 54.903 56.100 -0.171 0.000 0.960 187 R CB 1.028 31.296 30.300 -0.054 0.000 1.221 187 R HN -0.184 nan 8.270 nan 0.000 0.474 188 L N 3.254 124.380 121.223 -0.162 0.000 2.410 188 L HA 0.305 4.645 4.340 -0.000 0.000 0.273 188 L C -1.949 174.735 176.870 -0.311 0.000 1.152 188 L CA -1.758 53.013 54.840 -0.115 0.000 0.855 188 L CB 0.249 42.317 42.059 0.013 0.000 1.129 188 L HN 0.612 nan 8.230 nan 0.000 0.463 189 P HA 0.006 nan 4.420 nan 0.000 0.270 189 P C -1.057 175.923 177.300 -0.533 0.000 1.227 189 P CA -0.190 62.248 63.100 -1.103 0.000 0.788 189 P CB 0.802 31.490 31.700 -1.687 0.000 0.926 190 D N -1.333 118.794 120.400 -0.454 0.000 2.414 190 D HA 0.256 4.896 4.640 -0.000 0.000 0.241 190 D C 1.328 177.518 176.300 -0.184 0.000 1.008 190 D CA -0.665 53.202 54.000 -0.221 0.000 1.001 190 D CB 1.262 41.994 40.800 -0.114 0.000 1.277 190 D HN 0.015 nan 8.370 nan 0.000 0.538 191 R N 0.764 121.205 120.500 -0.099 0.000 2.196 191 R HA -0.245 4.095 4.340 -0.000 0.000 0.234 191 R C 1.408 177.683 176.300 -0.042 0.000 1.113 191 R CA 2.304 58.371 56.100 -0.055 0.000 0.899 191 R CB -0.682 29.604 30.300 -0.022 0.000 0.863 191 R HN 0.543 nan 8.270 nan 0.000 0.430 192 E N 0.524 120.712 120.200 -0.020 0.000 2.072 192 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 192 E C 1.790 178.400 176.600 0.016 0.000 0.985 192 E CA 1.397 57.801 56.400 0.006 0.000 0.801 192 E CB -0.337 29.374 29.700 0.017 0.000 0.750 192 E HN 0.413 nan 8.360 nan 0.000 0.452 193 D N 0.103 120.505 120.400 0.003 0.000 2.339 193 D HA -0.197 4.443 4.640 -0.000 0.000 0.189 193 D C 0.161 176.510 176.300 0.082 0.000 1.022 193 D CA 1.016 55.051 54.000 0.059 0.000 0.884 193 D CB -0.077 40.715 40.800 -0.013 0.000 0.916 193 D HN 0.116 nan 8.370 nan 0.000 0.453 194 L N 0.873 122.083 121.223 -0.023 0.000 2.268 194 L HA 0.340 4.680 4.340 -0.000 0.000 0.289 194 L C 0.275 177.193 176.870 0.081 0.000 1.064 194 L CA -0.387 54.487 54.840 0.056 0.000 0.824 194 L CB 0.510 42.572 42.059 0.005 0.000 1.202 194 L HN -0.165 nan 8.230 nan 0.000 0.433 195 A N 5.685 128.574 122.820 0.115 0.000 2.671 195 A HA 0.492 4.812 4.320 -0.000 0.000 0.306 195 A C -0.103 177.546 177.584 0.108 0.000 1.473 195 A CA -0.284 51.812 52.037 0.099 0.000 1.155 195 A CB -0.325 18.736 19.000 0.103 0.000 1.123 195 A HN 0.529 nan 8.150 nan 0.000 0.545 196 L N 3.644 124.924 121.223 0.094 0.000 2.334 196 L HA 0.514 4.854 4.340 -0.000 0.000 0.272 196 L C -1.290 175.622 176.870 0.071 0.000 1.020 196 L CA -1.384 53.515 54.840 0.099 0.000 0.812 196 L CB 1.505 43.634 42.059 0.117 0.000 1.264 196 L HN 0.414 nan 8.230 nan 0.000 0.439 197 P HA 0.077 nan 4.420 nan 0.000 0.255 197 P C -0.447 176.866 177.300 0.022 0.000 1.357 197 P CA 0.271 63.391 63.100 0.033 0.000 0.839 197 P CB 0.306 32.014 31.700 0.014 0.000 1.356 198 V N 1.369 121.307 119.914 0.040 0.000 2.547 198 V HA 0.324 4.444 4.120 -0.000 0.000 0.299 198 V C 0.305 176.422 176.094 0.039 0.000 1.040 198 V CA -0.829 61.491 62.300 0.034 0.000 0.913 198 V CB 1.944 33.799 31.823 0.053 0.000 0.992 198 V HN 0.107 nan 8.190 nan 0.000 0.449 199 N N 3.372 122.088 118.700 0.026 0.000 2.424 199 N HA 0.182 4.922 4.740 -0.000 0.000 0.271 199 N C 0.989 176.527 175.510 0.046 0.000 0.985 199 N CA -0.465 52.604 53.050 0.032 0.000 0.921 199 N CB 1.883 40.379 38.487 0.015 0.000 1.149 199 N HN 0.782 nan 8.380 nan 0.000 0.492 200 E N 3.644 123.886 120.200 0.069 0.000 2.047 200 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 200 E C 0.854 177.504 176.600 0.084 0.000 0.987 200 E CA 0.966 57.427 56.400 0.102 0.000 0.799 200 E CB -0.342 29.434 29.700 0.127 0.000 0.752 200 E HN 0.615 nan 8.360 nan 0.000 0.449 201 Q N 0.992 120.831 119.800 0.065 0.000 2.103 201 Q HA -0.188 4.152 4.340 -0.000 0.000 0.213 201 Q C 2.594 178.625 176.000 0.051 0.000 1.008 201 Q CA 1.546 57.383 55.803 0.058 0.000 0.879 201 Q CB -0.601 28.162 28.738 0.041 0.000 0.946 201 Q HN 0.396 nan 8.270 nan 0.000 0.413 202 L N -0.239 121.001 121.223 0.029 0.000 1.941 202 L HA -0.287 4.053 4.340 -0.000 0.000 0.224 202 L C 2.577 179.457 176.870 0.016 0.000 1.081 202 L CA 1.797 56.643 54.840 0.010 0.000 0.784 202 L CB -1.265 40.775 42.059 -0.031 0.000 0.894 202 L HN 0.112 nan 8.230 nan 0.000 0.436 203 V N 0.139 120.044 119.914 -0.016 0.000 2.233 203 V HA -0.385 3.735 4.120 -0.000 0.000 0.252 203 V C 2.333 178.408 176.094 -0.032 0.000 1.063 203 V CA 2.407 64.666 62.300 -0.068 0.000 1.032 203 V CB -0.555 31.251 31.823 -0.028 0.000 0.645 203 V HN 0.347 nan 8.190 nan 0.000 0.446 204 I N -0.298 120.314 120.570 0.070 0.000 2.091 204 I HA -0.320 3.850 4.170 -0.000 0.000 0.239 204 I C 2.682 178.880 176.117 0.136 0.000 1.061 204 I CA 2.056 63.466 61.300 0.183 0.000 1.317 204 I CB -0.461 37.672 38.000 0.221 0.000 1.031 204 I HN 0.418 nan 8.210 nan 0.000 0.401 205 E N -0.141 120.119 120.200 0.100 0.000 2.219 205 E HA -0.285 4.065 4.350 -0.000 0.000 0.198 205 E C 1.976 178.617 176.600 0.068 0.000 0.998 205 E CA 1.331 57.779 56.400 0.079 0.000 0.818 205 E CB -0.204 29.536 29.700 0.066 0.000 0.741 205 E HN 0.477 nan 8.360 nan 0.000 0.477 206 F N -0.246 119.633 119.950 -0.118 0.000 2.325 206 F HA -0.138 4.388 4.527 -0.000 0.000 0.299 206 F C 1.195 176.889 175.800 -0.176 0.000 1.090 206 F CA 0.896 58.775 58.000 -0.201 0.000 1.392 206 F CB 0.167 38.934 39.000 -0.389 0.000 1.053 206 F HN -0.052 nan 8.300 nan 0.000 0.521 207 Y N -0.117 120.058 120.300 -0.208 0.000 2.583 207 Y HA 0.227 4.777 4.550 -0.000 0.000 0.294 207 Y C 1.863 177.692 175.900 -0.118 0.000 1.170 207 Y CA -0.398 57.531 58.100 -0.285 0.000 1.265 207 Y CB -0.532 37.603 38.460 -0.543 0.000 1.119 207 Y HN 0.009 nan 8.280 nan 0.000 0.522 208 S N -1.543 114.178 115.700 0.036 0.000 2.514 208 S HA 0.135 4.605 4.470 -0.000 0.000 0.223 208 S C 1.223 175.816 174.600 -0.011 0.000 1.046 208 S CA -0.346 57.879 58.200 0.041 0.000 0.914 208 S CB 0.696 63.925 63.200 0.049 0.000 0.807 208 S HN 0.285 nan 8.310 nan 0.000 0.497 209 R N 0.000 120.461 120.500 -0.065 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.059 56.100 -0.069 0.000 0.921 209 R CB 0.000 30.241 30.300 -0.098 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535