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 1hjo_1_A DATA FIRST_RESID 3 DATA SEQUENCE KAAAIGIDLG TTYSCVGVFQ HGKVEIIAND QGNRTTPSYV AFTDTERLIG DATA SEQUENCE DAAKNQVALN PQNTVFDAKR LIGRKFGDPV VQSDMKHWPF QVINDGDKPK DATA SEQUENCE VQVSYKGETK AFYPEEISSM VLTKMKEIAE AYLGYPVTNA VITVPAYFND DATA SEQUENCE SQRQATKDAG VIAGLNVLRI INEPTAAAIA YGLDRTGKGE RNVLIFDLGG DATA SEQUENCE GTFDVSILTI DDGIFEVKAT AGDTHLGGED FDNRLVNHFV EEFKRKHKKD DATA SEQUENCE ISQNKRAVRR LRTACERAKR TLSSSTQASL EIDSLFEGID FYTSITRARF DATA SEQUENCE EELCSDLFRS TLEPVEKALR DAKLDKAQIH DLVLVGGSTR IPKVQKLLQD DATA SEQUENCE FFNGRDLNKS INPDEAVAYG AAVQAAILMG 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.527 176.600 -0.121 0.000 0.988 3 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 3 K CB 0.000 32.437 32.500 -0.105 0.000 1.064 4 A N 1.732 124.445 122.820 -0.179 0.000 2.540 4 A HA 0.527 4.847 4.320 -0.000 0.000 0.239 4 A C 0.444 178.056 177.584 0.047 0.000 1.061 4 A CA 0.515 52.429 52.037 -0.204 0.000 0.758 4 A CB -0.110 18.814 19.000 -0.127 0.000 0.991 4 A HN 0.446 nan 8.150 nan 0.000 0.502 5 A N 1.733 124.680 122.820 0.212 0.000 2.351 5 A HA 0.627 4.947 4.320 -0.000 0.000 0.257 5 A C 0.700 178.371 177.584 0.144 0.000 1.087 5 A CA 0.216 52.352 52.037 0.164 0.000 0.798 5 A CB 0.163 19.267 19.000 0.173 0.000 1.033 5 A HN 2.129 nan 8.150 nan 0.000 0.488 6 A N 1.120 123.987 122.820 0.080 0.000 2.282 6 A HA 0.712 5.032 4.320 -0.000 0.000 0.319 6 A C 0.188 177.792 177.584 0.032 0.000 1.121 6 A CA -0.504 51.564 52.037 0.050 0.000 0.836 6 A CB 0.250 19.264 19.000 0.023 0.000 1.146 6 A HN 1.339 nan 8.150 nan 0.000 0.494 7 I N -1.518 119.060 120.570 0.012 0.000 2.863 7 I HA 0.873 5.043 4.170 -0.000 0.000 0.311 7 I C 0.205 176.310 176.117 -0.020 0.000 1.026 7 I CA -1.035 60.259 61.300 -0.010 0.000 1.077 7 I CB 2.196 40.184 38.000 -0.021 0.000 1.262 7 I HN 0.583 nan 8.210 nan 0.000 0.461 8 G N 4.331 113.112 108.800 -0.032 0.000 2.487 8 G HA2 0.686 4.645 3.960 -0.000 0.000 0.314 8 G HA3 0.686 4.645 3.960 -0.000 0.000 0.314 8 G C -0.974 173.907 174.900 -0.031 0.000 1.267 8 G CA -0.592 44.488 45.100 -0.033 0.000 0.937 8 G HN 0.571 nan 8.290 nan 0.000 0.481 9 I N 2.063 122.617 120.570 -0.026 0.000 2.406 9 I HA 0.208 4.377 4.170 -0.000 0.000 0.290 9 I C -1.024 175.081 176.117 -0.020 0.000 0.999 9 I CA -0.816 60.471 61.300 -0.021 0.000 1.124 9 I CB 2.351 40.341 38.000 -0.016 0.000 1.289 9 I HN 0.366 nan 8.210 nan 0.000 0.441 10 D N 7.355 127.748 120.400 -0.011 0.000 2.428 10 D HA 0.160 4.800 4.640 -0.000 0.000 0.221 10 D C -0.696 175.605 176.300 0.002 0.000 1.123 10 D CA -0.421 53.572 54.000 -0.010 0.000 0.869 10 D CB 1.121 41.923 40.800 0.004 0.000 1.032 10 D HN 0.268 nan 8.370 nan 0.000 0.506 11 L N 4.970 126.186 121.223 -0.012 0.000 2.422 11 L HA 0.509 4.849 4.340 -0.000 0.000 0.256 11 L C 0.587 177.462 176.870 0.008 0.000 1.202 11 L CA -0.281 54.562 54.840 0.004 0.000 1.119 11 L CB 0.173 42.232 42.059 0.000 0.000 1.383 11 L HN 0.378 nan 8.230 nan 0.000 0.411 12 G N 1.497 110.321 108.800 0.040 0.000 2.634 12 G HA2 0.228 4.188 3.960 -0.000 0.000 0.255 12 G HA3 0.228 4.188 3.960 -0.000 0.000 0.255 12 G C 0.650 175.601 174.900 0.084 0.000 1.205 12 G CA 0.170 45.306 45.100 0.061 0.000 0.884 12 G HN 0.540 nan 8.290 nan 0.000 0.549 13 T N -0.375 114.240 114.554 0.100 0.000 2.746 13 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 13 T C 2.491 177.283 174.700 0.154 0.000 1.039 13 T CA 2.318 64.496 62.100 0.131 0.000 1.142 13 T CB -0.227 68.728 68.868 0.146 0.000 0.866 13 T HN 0.769 nan 8.240 nan 0.000 0.444 14 T N -2.502 112.160 114.554 0.180 0.000 2.954 14 T HA 0.302 4.652 4.350 -0.000 0.000 0.252 14 T C 0.010 174.718 174.700 0.013 0.000 0.983 14 T CA -0.413 61.787 62.100 0.167 0.000 0.941 14 T CB 0.112 69.110 68.868 0.217 0.000 1.141 14 T HN 0.267 nan 8.240 nan 0.000 0.500 15 Y N 0.703 121.070 120.300 0.111 0.000 2.576 15 Y HA 0.736 5.286 4.550 -0.000 0.000 0.346 15 Y C -0.136 175.793 175.900 0.048 0.000 1.018 15 Y CA -0.952 57.192 58.100 0.073 0.000 1.050 15 Y CB 2.696 41.184 38.460 0.047 0.000 1.280 15 Y HN 0.034 nan 8.280 nan 0.000 0.474 16 S N 0.606 116.428 115.700 0.203 0.000 2.599 16 S HA 0.720 5.189 4.470 -0.000 0.000 0.287 16 S C -1.639 173.017 174.600 0.093 0.000 1.105 16 S CA -0.654 57.611 58.200 0.108 0.000 0.899 16 S CB 1.945 65.181 63.200 0.059 0.000 1.100 16 S HN 0.736 nan 8.310 nan 0.000 0.482 17 C N 2.009 121.337 119.300 0.048 0.000 2.985 17 C HA 0.862 5.322 4.460 -0.000 0.000 0.314 17 C C -1.122 173.865 174.990 -0.005 0.000 1.215 17 C CA -0.278 58.754 59.018 0.022 0.000 1.414 17 C CB 0.788 28.541 27.740 0.022 0.000 1.842 17 C HN 0.760 nan 8.230 nan 0.000 0.477 18 V N 4.784 124.680 119.914 -0.030 0.000 2.709 18 V HA 0.976 5.095 4.120 -0.000 0.000 0.308 18 V C 0.058 176.099 176.094 -0.089 0.000 1.062 18 V CA 0.849 63.118 62.300 -0.052 0.000 0.901 18 V CB 1.747 33.536 31.823 -0.057 0.000 1.003 18 V HN 1.383 nan 8.190 nan 0.000 0.425 19 G N 3.372 112.118 108.800 -0.091 0.000 2.642 19 G HA2 0.708 4.668 3.960 -0.000 0.000 0.293 19 G HA3 0.708 4.668 3.960 -0.000 0.000 0.293 19 G C -1.817 173.011 174.900 -0.120 0.000 1.341 19 G CA -0.486 44.535 45.100 -0.132 0.000 0.916 19 G HN 1.276 nan 8.290 nan 0.000 0.474 20 V N 0.790 120.617 119.914 -0.144 0.000 2.733 20 V HA 0.667 4.787 4.120 -0.000 0.000 0.306 20 V C -1.589 174.464 176.094 -0.069 0.000 1.084 20 V CA -1.043 61.211 62.300 -0.076 0.000 0.905 20 V CB 1.611 33.397 31.823 -0.062 0.000 1.010 20 V HN 0.738 nan 8.190 nan 0.000 0.424 21 F N 6.540 126.403 119.950 -0.145 0.000 2.444 21 F HA 0.571 5.098 4.527 0.001 0.000 0.360 21 F C 0.233 175.959 175.800 -0.124 0.000 1.106 21 F CA 0.360 58.269 58.000 -0.151 0.000 1.170 21 F CB 0.633 39.551 39.000 -0.136 0.000 1.113 21 F HN 0.508 nan 8.300 nan 0.000 0.521 22 Q N 5.222 124.701 119.800 -0.535 0.000 2.323 22 Q HA 0.184 4.524 4.340 -0.000 0.000 0.271 22 Q C -0.613 175.080 176.000 -0.513 0.000 1.048 22 Q CA -0.906 54.616 55.803 -0.467 0.000 0.792 22 Q CB 1.656 30.204 28.738 -0.317 0.000 1.280 22 Q HN 0.856 nan 8.270 nan 0.000 0.441 23 H N 1.044 120.016 119.070 -0.163 0.000 2.415 23 H HA -0.260 4.296 4.556 -0.000 0.000 0.323 23 H C 1.126 176.332 175.328 -0.202 0.000 1.035 23 H CA 0.834 56.812 56.048 -0.116 0.000 1.098 23 H CB -1.241 28.478 29.762 -0.073 0.000 1.575 23 H HN 1.159 nan 8.280 nan 0.000 0.387 24 G N -1.002 107.669 108.800 -0.213 0.000 2.179 24 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 24 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 24 G C 0.140 174.757 174.900 -0.471 0.000 0.977 24 G CA 0.657 45.668 45.100 -0.148 0.000 0.641 24 G HN 0.484 nan 8.290 nan 0.000 0.533 25 K N -0.403 119.472 120.400 -0.875 0.000 2.482 25 K HA 0.717 5.037 4.320 -0.000 0.000 0.257 25 K C -0.431 175.704 176.600 -0.775 0.000 0.969 25 K CA -0.847 55.081 56.287 -0.600 0.000 0.842 25 K CB 2.298 34.652 32.500 -0.243 0.000 1.359 25 K HN 0.175 nan 8.250 nan 0.000 0.441 26 V N 2.145 121.773 119.914 -0.476 0.000 2.465 26 V HA 0.217 4.337 4.120 -0.000 0.000 0.279 26 V C -0.101 175.809 176.094 -0.307 0.000 1.045 26 V CA -0.521 61.499 62.300 -0.467 0.000 0.938 26 V CB 1.244 32.503 31.823 -0.941 0.000 0.986 26 V HN 0.502 nan 8.190 nan 0.000 0.467 27 E N 4.694 124.739 120.200 -0.260 0.000 2.129 27 E HA 0.423 4.772 4.350 -0.000 0.000 0.268 27 E C -0.852 175.598 176.600 -0.249 0.000 0.900 27 E CA -0.667 55.601 56.400 -0.220 0.000 0.755 27 E CB 2.152 31.719 29.700 -0.221 0.000 1.117 27 E HN 0.355 nan 8.360 nan 0.000 0.410 28 I N 4.390 124.852 120.570 -0.180 0.000 2.352 28 I HA 0.252 4.421 4.170 -0.000 0.000 0.290 28 I C 0.659 176.645 176.117 -0.219 0.000 1.036 28 I CA -0.528 60.681 61.300 -0.152 0.000 1.336 28 I CB 0.106 38.070 38.000 -0.061 0.000 1.407 28 I HN 0.369 nan 8.210 nan 0.000 0.497 29 I N 5.515 125.926 120.570 -0.265 0.000 2.371 29 I HA 0.323 4.492 4.170 -0.000 0.000 0.290 29 I C 0.860 176.888 176.117 -0.148 0.000 1.028 29 I CA -0.365 60.751 61.300 -0.308 0.000 1.345 29 I CB 1.099 38.875 38.000 -0.372 0.000 1.407 29 I HN 0.616 nan 8.210 nan 0.000 0.501 30 A N 5.685 128.443 122.820 -0.104 0.000 2.388 30 A HA 0.362 4.682 4.320 -0.000 0.000 0.257 30 A C 0.109 177.678 177.584 -0.025 0.000 1.095 30 A CA -0.596 51.415 52.037 -0.044 0.000 0.791 30 A CB 0.158 19.147 19.000 -0.018 0.000 1.029 30 A HN 0.849 nan 8.150 nan 0.000 0.489 31 N N 0.909 119.601 118.700 -0.014 0.000 2.364 31 N HA 0.080 4.820 4.740 -0.000 0.000 0.264 31 N C 0.096 175.604 175.510 -0.003 0.000 1.263 31 N CA -0.341 52.704 53.050 -0.009 0.000 0.959 31 N CB 0.191 38.675 38.487 -0.005 0.000 1.204 31 N HN 0.496 nan 8.380 nan 0.000 0.550 32 D N -0.896 119.502 120.400 -0.004 0.000 2.228 32 D HA -0.147 4.493 4.640 -0.000 0.000 0.203 32 D C 0.755 177.054 176.300 -0.003 0.000 0.988 32 D CA 1.451 55.449 54.000 -0.002 0.000 0.864 32 D CB -0.016 40.780 40.800 -0.007 0.000 0.928 32 D HN 0.545 nan 8.370 nan 0.000 0.469 33 Q N -0.898 118.899 119.800 -0.004 0.000 2.360 33 Q HA 0.288 4.627 4.340 -0.000 0.000 0.202 33 Q C 1.259 177.258 176.000 -0.001 0.000 0.915 33 Q CA 0.497 56.298 55.803 -0.004 0.000 0.943 33 Q CB 0.529 29.264 28.738 -0.006 0.000 1.064 33 Q HN 0.266 nan 8.270 nan 0.000 0.511 34 G N 0.344 109.144 108.800 0.000 0.000 2.143 34 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.249 34 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.249 34 G C -0.257 174.642 174.900 -0.002 0.000 0.981 34 G CA -0.133 44.967 45.100 0.001 0.000 0.665 34 G HN 0.280 nan 8.290 nan 0.000 0.528 35 N N -0.134 118.566 118.700 0.000 0.000 2.456 35 N HA 0.394 5.133 4.740 -0.000 0.000 0.288 35 N C 1.159 176.668 175.510 -0.003 0.000 1.059 35 N CA -0.558 52.493 53.050 0.002 0.000 0.946 35 N CB 0.983 39.483 38.487 0.021 0.000 1.150 35 N HN 0.251 nan 8.380 nan 0.000 0.479 36 R N -0.289 120.203 120.500 -0.013 0.000 2.313 36 R HA 0.037 4.377 4.340 -0.000 0.000 0.199 36 R C 0.252 176.548 176.300 -0.006 0.000 0.958 36 R CA 0.501 56.588 56.100 -0.022 0.000 1.047 36 R CB 0.071 30.353 30.300 -0.031 0.000 0.955 36 R HN 0.621 nan 8.270 nan 0.000 0.481 37 T N -2.194 112.371 114.554 0.019 0.000 2.893 37 T HA 0.454 4.804 4.350 -0.000 0.000 0.291 37 T C -0.314 174.502 174.700 0.193 0.000 1.028 37 T CA -0.683 61.470 62.100 0.088 0.000 0.995 37 T CB 2.797 71.659 68.868 -0.009 0.000 1.051 37 T HN -0.248 nan 8.240 nan 0.000 0.470 38 T N 3.789 118.481 114.554 0.230 0.000 2.848 38 T HA 0.557 4.907 4.350 -0.000 0.000 0.285 38 T C -2.853 171.880 174.700 0.056 0.000 0.995 38 T CA -1.227 60.952 62.100 0.132 0.000 0.970 38 T CB 1.671 70.567 68.868 0.046 0.000 0.976 38 T HN 0.420 nan 8.240 nan 0.000 0.441 39 P HA 0.137 nan 4.420 nan 0.000 0.265 39 P C -0.262 177.022 177.300 -0.027 0.000 1.193 39 P CA -0.132 62.742 63.100 -0.377 0.000 0.765 39 P CB 0.323 31.695 31.700 -0.547 0.000 0.823 40 S N 2.418 118.169 115.700 0.086 0.000 4.069 40 S HA 0.184 4.654 4.470 -0.000 0.000 0.192 40 S C -0.471 174.213 174.600 0.140 0.000 1.441 40 S CA 0.108 58.366 58.200 0.096 0.000 0.994 40 S CB -1.190 62.047 63.200 0.062 0.000 1.456 40 S HN 0.309 nan 8.310 nan 0.000 0.458 41 Y N 0.024 120.261 120.300 -0.105 0.000 2.446 41 Y HA 0.584 5.134 4.550 0.000 0.000 0.345 41 Y C -0.081 175.731 175.900 -0.146 0.000 0.984 41 Y CA -1.279 56.769 58.100 -0.086 0.000 1.058 41 Y CB 1.534 39.935 38.460 -0.099 0.000 1.220 41 Y HN -0.009 nan 8.280 nan 0.000 0.455 42 V N 2.747 122.616 119.914 -0.076 0.000 2.525 42 V HA 0.841 4.961 4.120 -0.000 0.000 0.299 42 V C -0.574 175.335 176.094 -0.309 0.000 1.034 42 V CA -0.931 61.206 62.300 -0.271 0.000 0.863 42 V CB 1.428 33.033 31.823 -0.364 0.000 0.999 42 V HN 0.866 nan 8.190 nan 0.000 0.423 43 A N 4.638 127.209 122.820 -0.415 0.000 2.355 43 A HA 0.983 5.303 4.320 -0.000 0.000 0.324 43 A C -1.325 175.914 177.584 -0.575 0.000 1.117 43 A CA -0.387 51.484 52.037 -0.276 0.000 0.785 43 A CB 1.094 20.047 19.000 -0.079 0.000 1.254 43 A HN 0.615 nan 8.150 nan 0.000 0.453 44 F N 0.883 120.762 119.950 -0.119 0.000 2.493 44 F HA 0.623 5.150 4.527 0.000 0.000 0.329 44 F C 0.913 176.761 175.800 0.080 0.000 1.126 44 F CA -0.163 57.771 58.000 -0.110 0.000 0.937 44 F CB 2.546 41.410 39.000 -0.226 0.000 1.146 44 F HN 0.739 nan 8.300 nan 0.000 0.442 45 T N -2.598 112.142 114.554 0.310 0.000 2.762 45 T HA 0.336 4.685 4.350 -0.000 0.000 0.272 45 T C 0.398 175.251 174.700 0.254 0.000 0.982 45 T CA -0.646 61.591 62.100 0.229 0.000 1.013 45 T CB 1.316 70.264 68.868 0.132 0.000 1.309 45 T HN 0.316 nan 8.240 nan 0.000 0.572 46 D N 0.504 120.992 120.400 0.145 0.000 2.310 46 D HA 0.069 4.709 4.640 -0.000 0.000 0.212 46 D C 1.822 178.156 176.300 0.057 0.000 0.965 46 D CA 1.812 55.866 54.000 0.091 0.000 0.879 46 D CB -0.027 40.807 40.800 0.057 0.000 0.921 46 D HN 0.813 nan 8.370 nan 0.000 0.510 47 T N -3.714 110.891 114.554 0.085 0.000 2.993 47 T HA 0.149 4.498 4.350 -0.000 0.000 0.260 47 T C 0.433 175.192 174.700 0.098 0.000 0.939 47 T CA -0.411 61.722 62.100 0.054 0.000 0.886 47 T CB 0.755 69.646 68.868 0.039 0.000 1.209 47 T HN 0.257 nan 8.240 nan 0.000 0.518 48 E N -0.030 120.276 120.200 0.177 0.000 2.454 48 E HA 0.594 4.944 4.350 -0.000 0.000 0.279 48 E C -1.482 175.242 176.600 0.207 0.000 1.029 48 E CA -1.372 55.143 56.400 0.191 0.000 0.831 48 E CB 1.450 31.193 29.700 0.073 0.000 1.405 48 E HN -0.054 nan 8.360 nan 0.000 0.463 49 R N 1.633 122.155 120.500 0.036 0.000 2.360 49 R HA 0.433 4.773 4.340 -0.000 0.000 0.318 49 R C -1.315 174.812 176.300 -0.288 0.000 0.950 49 R CA -0.574 55.335 56.100 -0.319 0.000 0.837 49 R CB 0.773 30.828 30.300 -0.408 0.000 1.165 49 R HN 0.615 nan 8.270 nan 0.000 0.458 50 L N 5.877 126.897 121.223 -0.338 0.000 2.325 50 L HA 0.622 4.962 4.340 -0.000 0.000 0.278 50 L C 0.012 176.732 176.870 -0.251 0.000 1.023 50 L CA -0.853 53.855 54.840 -0.221 0.000 0.811 50 L CB 1.759 43.734 42.059 -0.141 0.000 1.249 50 L HN 0.454 nan 8.230 nan 0.000 0.431 51 I N 1.257 121.725 120.570 -0.169 0.000 2.582 51 I HA 0.685 4.855 4.170 -0.000 0.000 0.292 51 I C 0.630 176.695 176.117 -0.087 0.000 1.066 51 I CA -0.402 60.814 61.300 -0.140 0.000 1.053 51 I CB 1.878 39.795 38.000 -0.138 0.000 1.241 51 I HN 0.831 nan 8.210 nan 0.000 0.421 52 G N 4.629 113.392 108.800 -0.061 0.000 2.498 52 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.251 52 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.251 52 G C 0.383 175.220 174.900 -0.105 0.000 1.170 52 G CA 0.328 45.389 45.100 -0.065 0.000 0.944 52 G HN 0.575 nan 8.290 nan 0.000 0.567 53 D N 0.683 121.027 120.400 -0.093 0.000 2.116 53 D HA -0.051 4.589 4.640 -0.000 0.000 0.193 53 D C 2.856 179.094 176.300 -0.103 0.000 0.998 53 D CA 2.544 56.480 54.000 -0.106 0.000 0.836 53 D CB -0.794 39.970 40.800 -0.059 0.000 0.951 53 D HN 0.888 nan 8.370 nan 0.000 0.449 54 A N 1.083 123.857 122.820 -0.077 0.000 1.940 54 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 54 A C 2.325 179.867 177.584 -0.070 0.000 1.176 54 A CA 2.410 54.408 52.037 -0.065 0.000 0.631 54 A CB -0.614 18.352 19.000 -0.056 0.000 0.814 54 A HN 0.267 nan 8.150 nan 0.000 0.446 55 A N -0.350 122.423 122.820 -0.079 0.000 1.873 55 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 55 A C 2.144 179.703 177.584 -0.042 0.000 1.186 55 A CA 1.890 53.899 52.037 -0.048 0.000 0.616 55 A CB -0.450 18.536 19.000 -0.024 0.000 0.823 55 A HN 0.527 nan 8.150 nan 0.000 0.442 56 K N -0.412 119.880 120.400 -0.180 0.000 2.148 56 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 56 K C 1.467 177.948 176.600 -0.198 0.000 1.050 56 K CA 1.386 57.453 56.287 -0.367 0.000 0.942 56 K CB -0.173 31.868 32.500 -0.764 0.000 0.724 56 K HN 0.387 nan 8.250 nan 0.000 0.446 57 N N 1.333 119.951 118.700 -0.137 0.000 2.289 57 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 57 N C 1.016 176.499 175.510 -0.045 0.000 1.016 57 N CA 1.184 54.184 53.050 -0.084 0.000 0.872 57 N CB 0.013 38.461 38.487 -0.065 0.000 0.973 57 N HN 0.462 nan 8.380 nan 0.000 0.433 58 Q N -0.522 119.262 119.800 -0.027 0.000 2.188 58 Q HA 0.256 4.596 4.340 -0.000 0.000 0.212 58 Q C 1.259 177.276 176.000 0.029 0.000 0.846 58 Q CA -0.068 55.736 55.803 0.002 0.000 0.989 58 Q CB -0.094 28.649 28.738 0.008 0.000 1.114 58 Q HN -0.024 nan 8.270 nan 0.000 0.488 59 V N 0.532 120.463 119.914 0.029 0.000 2.343 59 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 59 V C 2.071 178.209 176.094 0.074 0.000 1.051 59 V CA 2.253 64.598 62.300 0.075 0.000 1.036 59 V CB -0.607 31.259 31.823 0.072 0.000 0.654 59 V HN 0.573 nan 8.190 nan 0.000 0.451 60 A N -0.660 122.186 122.820 0.043 0.000 2.019 60 A HA -0.074 4.245 4.320 -0.000 0.000 0.219 60 A C 2.049 179.661 177.584 0.047 0.000 1.164 60 A CA 1.977 54.040 52.037 0.042 0.000 0.644 60 A CB -0.449 18.565 19.000 0.023 0.000 0.805 60 A HN 0.608 nan 8.150 nan 0.000 0.449 61 L N -1.566 119.684 121.223 0.045 0.000 2.585 61 L HA 0.176 4.516 4.340 -0.000 0.000 0.226 61 L C 0.695 177.601 176.870 0.061 0.000 1.113 61 L CA 0.199 55.065 54.840 0.044 0.000 0.876 61 L CB 0.143 42.221 42.059 0.033 0.000 1.072 61 L HN 0.371 nan 8.230 nan 0.000 0.468 62 N N -0.402 118.345 118.700 0.079 0.000 2.651 62 N HA 0.113 4.853 4.740 -0.000 0.000 0.277 62 N C -1.864 173.728 175.510 0.137 0.000 1.787 62 N CA -1.160 51.950 53.050 0.101 0.000 0.818 62 N CB 0.726 39.272 38.487 0.098 0.000 1.316 62 N HN -0.173 nan 8.380 nan 0.000 0.503 63 P HA -0.151 nan 4.420 nan 0.000 0.216 63 P C 0.793 178.229 177.300 0.227 0.000 1.153 63 P CA 1.251 64.465 63.100 0.190 0.000 0.848 63 P CB 0.561 32.353 31.700 0.154 0.000 0.787 64 Q N -0.306 119.602 119.800 0.180 0.000 2.291 64 Q HA -0.019 4.321 4.340 -0.000 0.000 0.205 64 Q C 1.302 177.428 176.000 0.210 0.000 0.970 64 Q CA 1.051 56.967 55.803 0.188 0.000 0.876 64 Q CB -0.475 28.343 28.738 0.133 0.000 0.935 64 Q HN 0.368 nan 8.270 nan 0.000 0.455 65 N N -0.693 118.125 118.700 0.195 0.000 2.234 65 N HA 0.077 4.817 4.740 -0.000 0.000 0.227 65 N C -0.738 174.911 175.510 0.231 0.000 1.151 65 N CA 0.138 53.305 53.050 0.195 0.000 0.865 65 N CB 1.304 39.907 38.487 0.194 0.000 1.066 65 N HN -0.043 nan 8.380 nan 0.000 0.515 66 T N 1.362 116.056 114.554 0.233 0.000 2.821 66 T HA 0.326 4.675 4.350 -0.000 0.000 0.307 66 T C 0.343 175.174 174.700 0.219 0.000 1.034 66 T CA -0.318 61.916 62.100 0.224 0.000 0.953 66 T CB 1.751 70.776 68.868 0.263 0.000 0.968 66 T HN -0.234 nan 8.240 nan 0.000 0.462 67 V N 5.781 125.665 119.914 -0.050 0.000 2.607 67 V HA 0.737 4.857 4.120 -0.000 0.000 0.289 67 V C -0.176 175.700 176.094 -0.363 0.000 1.053 67 V CA -0.428 61.565 62.300 -0.513 0.000 0.996 67 V CB 0.297 31.731 31.823 -0.648 0.000 0.995 67 V HN 0.844 nan 8.190 nan 0.000 0.476 68 F N 0.048 119.605 119.950 -0.656 0.000 2.831 68 F HA 0.658 5.185 4.527 -0.000 0.000 0.318 68 F C -0.042 175.507 175.800 -0.418 0.000 1.174 68 F CA -1.532 56.058 58.000 -0.684 0.000 0.918 68 F CB 0.672 38.962 39.000 -1.184 0.000 1.364 68 F HN 0.394 nan 8.300 nan 0.000 0.475 69 D N -0.330 120.009 120.400 -0.100 0.000 2.911 69 D HA -0.188 4.451 4.640 -0.000 0.000 0.227 69 D C 1.310 177.527 176.300 -0.138 0.000 1.164 69 D CA 1.111 55.099 54.000 -0.019 0.000 0.782 69 D CB -1.177 39.695 40.800 0.121 0.000 1.094 69 D HN 0.959 nan 8.370 nan 0.000 0.425 70 A N -0.003 122.701 122.820 -0.194 0.000 2.070 70 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 70 A C 2.039 179.625 177.584 0.004 0.000 1.159 70 A CA 1.896 53.840 52.037 -0.156 0.000 0.656 70 A CB -0.228 18.678 19.000 -0.156 0.000 0.800 70 A HN 0.322 nan 8.150 nan 0.000 0.453 71 K N -0.301 120.143 120.400 0.073 0.000 2.283 71 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 71 K C 1.962 178.706 176.600 0.239 0.000 1.048 71 K CA 0.865 57.260 56.287 0.180 0.000 0.948 71 K CB -0.097 32.516 32.500 0.187 0.000 0.742 71 K HN 0.472 nan 8.250 nan 0.000 0.458 72 R N -0.211 120.427 120.500 0.230 0.000 2.193 72 R HA 0.036 4.375 4.340 -0.000 0.000 0.213 72 R C 1.826 178.273 176.300 0.245 0.000 1.055 72 R CA 0.644 56.915 56.100 0.285 0.000 0.995 72 R CB 0.116 30.683 30.300 0.445 0.000 0.893 72 R HN 0.197 nan 8.270 nan 0.000 0.459 73 L N 0.109 121.449 121.223 0.196 0.000 2.408 73 L HA 0.203 4.543 4.340 -0.000 0.000 0.215 73 L C 1.138 178.057 176.870 0.082 0.000 1.081 73 L CA -0.248 54.689 54.840 0.163 0.000 0.840 73 L CB 0.234 42.385 42.059 0.152 0.000 1.002 73 L HN 0.102 nan 8.230 nan 0.000 0.468 74 I N 1.385 121.989 120.570 0.056 0.000 2.826 74 I HA -0.102 4.068 4.170 -0.000 0.000 0.295 74 I C 1.375 177.449 176.117 -0.072 0.000 1.213 74 I CA 1.261 62.571 61.300 0.017 0.000 1.436 74 I CB 0.447 38.478 38.000 0.052 0.000 1.348 74 I HN 0.469 nan 8.210 nan 0.000 0.570 75 G N 5.940 114.708 108.800 -0.053 0.000 2.189 75 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.267 75 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.267 75 G C 0.438 175.295 174.900 -0.072 0.000 0.975 75 G CA 0.237 45.283 45.100 -0.090 0.000 0.644 75 G HN 0.656 nan 8.290 nan 0.000 0.537 76 R N -0.618 119.866 120.500 -0.028 0.000 2.691 76 R HA 0.678 5.018 4.340 -0.000 0.000 0.259 76 R C -0.084 176.245 176.300 0.047 0.000 1.048 76 R CA -0.876 55.224 56.100 -0.000 0.000 1.086 76 R CB 0.711 31.019 30.300 0.014 0.000 1.166 76 R HN 0.038 nan 8.270 nan 0.000 0.526 77 K N 0.490 120.921 120.400 0.051 0.000 2.087 77 K HA 0.134 4.454 4.320 -0.000 0.000 0.255 77 K C 0.400 177.079 176.600 0.132 0.000 0.988 77 K CA -0.315 56.028 56.287 0.094 0.000 0.915 77 K CB 0.405 32.946 32.500 0.069 0.000 1.043 77 K HN 0.356 nan 8.250 nan 0.000 0.457 78 F N 0.935 120.916 119.950 0.051 0.000 2.126 78 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 78 F C 1.626 177.454 175.800 0.045 0.000 1.096 78 F CA 2.318 60.353 58.000 0.060 0.000 1.255 78 F CB -0.365 38.668 39.000 0.055 0.000 0.997 78 F HN 0.667 nan 8.300 nan 0.000 0.479 79 G N -0.522 108.294 108.800 0.026 0.000 2.598 79 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.215 79 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.215 79 G C 0.278 175.124 174.900 -0.089 0.000 1.131 79 G CA 0.274 45.334 45.100 -0.067 0.000 0.785 79 G HN 0.330 nan 8.290 nan 0.000 0.539 80 D N 1.305 121.669 120.400 -0.060 0.000 2.586 80 D HA -0.022 4.618 4.640 -0.000 0.000 0.234 80 D C -0.525 175.726 176.300 -0.081 0.000 1.132 80 D CA -1.365 52.607 54.000 -0.048 0.000 0.860 80 D CB 1.705 42.492 40.800 -0.023 0.000 1.159 80 D HN 0.112 nan 8.370 nan 0.000 0.490 81 P HA -0.168 nan 4.420 nan 0.000 0.218 81 P C 1.627 178.880 177.300 -0.078 0.000 1.148 81 P CA 0.587 63.643 63.100 -0.074 0.000 0.822 81 P CB 0.311 31.980 31.700 -0.052 0.000 0.784 82 V N 0.239 120.123 119.914 -0.050 0.000 2.343 82 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 82 V C 2.883 178.942 176.094 -0.058 0.000 1.051 82 V CA 1.663 63.945 62.300 -0.030 0.000 1.036 82 V CB -1.141 30.688 31.823 0.010 0.000 0.654 82 V HN -0.040 nan 8.190 nan 0.000 0.451 83 V N -0.480 119.402 119.914 -0.054 0.000 2.295 83 V HA -0.248 3.871 4.120 -0.000 0.000 0.246 83 V C 2.613 178.610 176.094 -0.162 0.000 1.049 83 V CA 1.788 64.057 62.300 -0.051 0.000 1.024 83 V CB -0.671 31.122 31.823 -0.049 0.000 0.648 83 V HN 0.513 nan 8.190 nan 0.000 0.447 84 Q N -0.451 119.221 119.800 -0.213 0.000 2.124 84 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 84 Q C 2.555 178.440 176.000 -0.193 0.000 0.977 84 Q CA 1.997 57.662 55.803 -0.231 0.000 0.850 84 Q CB -0.656 27.952 28.738 -0.216 0.000 0.901 84 Q HN 0.635 nan 8.270 nan 0.000 0.429 85 S N 0.749 116.340 115.700 -0.182 0.000 2.345 85 S HA -0.132 4.338 4.470 -0.000 0.000 0.219 85 S C 1.394 175.825 174.600 -0.281 0.000 1.031 85 S CA 1.178 59.266 58.200 -0.187 0.000 0.984 85 S CB -0.029 63.067 63.200 -0.173 0.000 0.874 85 S HN 0.218 nan 8.310 nan 0.000 0.451 86 D N 1.181 121.331 120.400 -0.416 0.000 2.123 86 D HA -0.092 4.548 4.640 -0.000 0.000 0.196 86 D C 1.982 177.570 176.300 -1.187 0.000 0.992 86 D CA 1.153 54.653 54.000 -0.832 0.000 0.833 86 D CB -0.424 39.836 40.800 -0.902 0.000 0.954 86 D HN 0.443 nan 8.370 nan 0.000 0.455 87 M N 0.137 119.290 119.600 -0.746 0.000 2.143 87 M HA -0.220 4.260 4.480 -0.000 0.000 0.258 87 M C 1.678 177.811 176.300 -0.278 0.000 1.071 87 M CA 1.343 56.435 55.300 -0.348 0.000 1.088 87 M CB -0.057 32.499 32.600 -0.072 0.000 1.360 87 M HN -0.188 nan 8.290 nan 0.000 0.404 88 K N -0.773 119.480 120.400 -0.245 0.000 2.442 88 K HA -0.103 4.217 4.320 -0.000 0.000 0.198 88 K C 1.011 177.425 176.600 -0.311 0.000 1.042 88 K CA 1.141 57.303 56.287 -0.209 0.000 0.958 88 K CB -0.392 32.000 32.500 -0.181 0.000 0.766 88 K HN 0.457 nan 8.250 nan 0.000 0.474 89 H N -2.285 116.538 119.070 -0.412 0.000 2.652 89 H HA 0.167 4.722 4.556 -0.000 0.000 0.274 89 H C -0.393 174.808 175.328 -0.211 0.000 1.021 89 H CA -0.369 55.492 56.048 -0.312 0.000 1.187 89 H CB 0.275 29.830 29.762 -0.344 0.000 1.505 89 H HN 0.025 nan 8.280 nan 0.000 0.530 90 W N 1.916 123.091 121.300 -0.208 0.000 2.512 90 W HA 0.288 4.947 4.660 -0.000 0.000 0.335 90 W C -1.556 174.713 176.519 -0.417 0.000 1.088 90 W CA -2.668 54.365 57.345 -0.519 0.000 1.236 90 W CB 0.612 29.298 29.460 -1.289 0.000 1.307 90 W HN -0.011 nan 8.180 nan 0.000 0.567 91 P HA -0.001 nan 4.420 nan 0.000 0.251 91 P C -0.056 177.285 177.300 0.069 0.000 1.223 91 P CA 0.508 63.645 63.100 0.063 0.000 0.796 91 P CB 0.184 32.010 31.700 0.210 0.000 1.068 92 F N -0.139 119.876 119.950 0.107 0.000 2.450 92 F HA 0.723 5.250 4.527 -0.000 0.000 0.328 92 F C 0.377 176.217 175.800 0.066 0.000 1.068 92 F CA -2.097 55.927 58.000 0.040 0.000 1.007 92 F CB -0.015 38.947 39.000 -0.064 0.000 1.251 92 F HN -0.323 nan 8.300 nan 0.000 0.492 93 Q N 1.055 121.041 119.800 0.310 0.000 2.259 93 Q HA 0.600 4.940 4.340 -0.000 0.000 0.249 93 Q C -1.739 174.437 176.000 0.293 0.000 0.914 93 Q CA -0.540 55.397 55.803 0.224 0.000 0.904 93 Q CB 1.571 30.389 28.738 0.133 0.000 1.213 93 Q HN 0.717 nan 8.270 nan 0.000 0.428 94 V N 6.555 126.637 119.914 0.280 0.000 2.444 94 V HA 0.440 4.560 4.120 -0.000 0.000 0.294 94 V C -0.150 176.123 176.094 0.299 0.000 1.022 94 V CA -0.649 61.842 62.300 0.318 0.000 0.850 94 V CB 0.853 32.935 31.823 0.431 0.000 0.992 94 V HN 0.838 nan 8.190 nan 0.000 0.426 95 I N 1.285 121.941 120.570 0.144 0.000 2.863 95 I HA 0.655 4.825 4.170 -0.000 0.000 0.311 95 I C -0.159 175.747 176.117 -0.352 0.000 1.026 95 I CA -0.709 60.557 61.300 -0.056 0.000 1.077 95 I CB 1.936 39.872 38.000 -0.106 0.000 1.262 95 I HN 0.549 nan 8.210 nan 0.000 0.461 96 N N 1.960 120.151 118.700 -0.850 0.000 2.479 96 N HA 0.205 4.944 4.740 -0.000 0.000 0.285 96 N C -1.716 173.551 175.510 -0.405 0.000 1.075 96 N CA -0.029 52.398 53.050 -1.038 0.000 0.967 96 N CB 1.517 39.138 38.487 -1.443 0.000 1.137 96 N HN 0.852 nan 8.380 nan 0.000 0.472 97 D N 1.418 121.690 120.400 -0.213 0.000 2.386 97 D HA 0.325 4.965 4.640 -0.000 0.000 0.247 97 D C 0.119 176.421 176.300 0.003 0.000 1.336 97 D CA -0.119 53.834 54.000 -0.079 0.000 0.976 97 D CB 0.286 41.068 40.800 -0.029 0.000 1.257 97 D HN 0.755 nan 8.370 nan 0.000 0.570 98 G N 4.330 113.118 108.800 -0.021 0.000 2.395 98 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.300 98 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.300 98 G C 0.794 175.712 174.900 0.029 0.000 0.998 98 G CA 0.973 46.078 45.100 0.008 0.000 1.046 98 G HN 0.958 nan 8.290 nan 0.000 0.513 99 D N -2.259 118.157 120.400 0.027 0.000 2.946 99 D HA -0.176 4.464 4.640 -0.000 0.000 0.202 99 D C 0.618 177.009 176.300 0.150 0.000 1.068 99 D CA 2.282 56.338 54.000 0.095 0.000 1.011 99 D CB -0.875 39.971 40.800 0.076 0.000 1.105 99 D HN 0.804 nan 8.370 nan 0.000 0.425 100 K N 0.885 121.363 120.400 0.131 0.000 2.206 100 K HA 0.450 4.770 4.320 -0.000 0.000 0.264 100 K C -2.481 174.258 176.600 0.233 0.000 0.967 100 K CA -1.780 54.622 56.287 0.192 0.000 0.844 100 K CB 2.108 34.717 32.500 0.182 0.000 1.099 100 K HN 0.071 nan 8.250 nan 0.000 0.441 101 P HA 0.133 nan 4.420 nan 0.000 0.275 101 P C -1.157 176.268 177.300 0.208 0.000 1.228 101 P CA -0.259 63.047 63.100 0.343 0.000 0.786 101 P CB 0.987 32.932 31.700 0.408 0.000 0.927 102 K N 1.010 121.466 120.400 0.094 0.000 2.498 102 K HA 0.433 4.752 4.320 -0.000 0.000 0.254 102 K C -1.045 175.550 176.600 -0.009 0.000 0.933 102 K CA -1.098 55.159 56.287 -0.049 0.000 0.806 102 K CB 2.484 34.821 32.500 -0.271 0.000 1.301 102 K HN 0.130 nan 8.250 nan 0.000 0.432 103 V N 2.730 122.619 119.914 -0.043 0.000 2.432 103 V HA 0.151 4.271 4.120 -0.000 0.000 0.271 103 V C -0.077 175.973 176.094 -0.073 0.000 1.046 103 V CA -0.322 61.945 62.300 -0.055 0.000 0.945 103 V CB 1.123 32.794 31.823 -0.252 0.000 0.992 103 V HN 0.676 nan 8.190 nan 0.000 0.471 104 Q N 4.156 123.937 119.800 -0.032 0.000 2.307 104 Q HA 0.709 5.049 4.340 -0.000 0.000 0.262 104 Q C -0.867 175.104 176.000 -0.048 0.000 0.961 104 Q CA -0.458 55.304 55.803 -0.069 0.000 0.882 104 Q CB 1.969 30.677 28.738 -0.050 0.000 1.264 104 Q HN 0.761 nan 8.270 nan 0.000 0.446 105 V N -0.405 119.446 119.914 -0.105 0.000 3.105 105 V HA 0.714 4.834 4.120 -0.000 0.000 0.311 105 V C -0.906 175.166 176.094 -0.037 0.000 1.287 105 V CA -0.966 61.285 62.300 -0.081 0.000 1.066 105 V CB 1.708 33.396 31.823 -0.225 0.000 1.105 105 V HN 0.639 nan 8.190 nan 0.000 0.462 106 S N 0.575 116.295 115.700 0.034 0.000 2.433 106 S HA 0.711 5.181 4.470 -0.000 0.000 0.310 106 S C -1.510 173.214 174.600 0.208 0.000 1.097 106 S CA -0.346 57.908 58.200 0.090 0.000 1.103 106 S CB 0.426 63.680 63.200 0.089 0.000 0.992 106 S HN 1.168 nan 8.310 nan 0.000 0.469 107 Y N 4.186 124.510 120.300 0.042 0.000 2.354 107 Y HA 0.383 4.932 4.550 -0.000 0.000 0.330 107 Y C 0.002 175.962 175.900 0.101 0.000 1.011 107 Y CA -1.360 56.816 58.100 0.126 0.000 1.099 107 Y CB 0.817 39.375 38.460 0.164 0.000 1.179 107 Y HN 0.884 nan 8.280 nan 0.000 0.442 108 K N 4.673 125.062 120.400 -0.018 0.000 3.077 108 K HA -0.213 4.107 4.320 -0.000 0.000 0.264 108 K C 0.792 177.338 176.600 -0.090 0.000 1.008 108 K CA 1.134 57.312 56.287 -0.182 0.000 0.740 108 K CB -1.557 30.642 32.500 -0.501 0.000 1.273 108 K HN 1.443 nan 8.250 nan 0.000 0.477 109 G N -0.272 108.524 108.800 -0.008 0.000 2.141 109 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.242 109 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.242 109 G C -0.184 174.712 174.900 -0.006 0.000 0.982 109 G CA 0.756 45.853 45.100 -0.005 0.000 0.662 109 G HN 0.668 nan 8.290 nan 0.000 0.527 110 E N -1.280 118.922 120.200 0.003 0.000 2.454 110 E HA 0.613 4.962 4.350 -0.000 0.000 0.279 110 E C -1.025 175.582 176.600 0.012 0.000 1.029 110 E CA -0.852 55.546 56.400 -0.003 0.000 0.831 110 E CB 0.514 30.197 29.700 -0.027 0.000 1.405 110 E HN 0.046 nan 8.360 nan 0.000 0.463 111 T N 1.649 116.193 114.554 -0.017 0.000 2.780 111 T HA 0.387 4.737 4.350 -0.000 0.000 0.294 111 T C -0.515 174.136 174.700 -0.082 0.000 0.949 111 T CA -0.644 61.433 62.100 -0.038 0.000 1.074 111 T CB 0.452 69.291 68.868 -0.048 0.000 0.910 111 T HN 0.177 nan 8.240 nan 0.000 0.501 112 K N 1.661 121.991 120.400 -0.117 0.000 2.464 112 K HA 0.780 5.100 4.320 -0.000 0.000 0.253 112 K C -0.935 175.428 176.600 -0.394 0.000 0.933 112 K CA -0.772 55.355 56.287 -0.266 0.000 0.801 112 K CB 2.666 35.056 32.500 -0.184 0.000 1.271 112 K HN 0.627 nan 8.250 nan 0.000 0.430 113 A N 2.520 124.981 122.820 -0.599 0.000 2.365 113 A HA 0.877 5.197 4.320 -0.000 0.000 0.318 113 A C -1.386 175.695 177.584 -0.838 0.000 1.091 113 A CA -0.587 51.135 52.037 -0.525 0.000 0.763 113 A CB 0.574 19.344 19.000 -0.383 0.000 1.248 113 A HN 0.501 nan 8.150 nan 0.000 0.442 114 F N 0.448 120.205 119.950 -0.322 0.000 2.565 114 F HA 0.536 5.063 4.527 0.000 0.000 0.313 114 F C -0.502 175.144 175.800 -0.257 0.000 1.091 114 F CA -0.479 57.353 58.000 -0.280 0.000 0.915 114 F CB 1.516 40.402 39.000 -0.190 0.000 1.208 114 F HN 0.544 nan 8.300 nan 0.000 0.453 115 Y N 2.638 123.007 120.300 0.116 0.000 2.357 115 Y HA 0.192 4.742 4.550 -0.000 0.000 0.340 115 Y C -1.413 174.516 175.900 0.048 0.000 1.260 115 Y CA -1.597 56.538 58.100 0.058 0.000 1.425 115 Y CB 0.086 38.571 38.460 0.041 0.000 1.326 115 Y HN 0.376 nan 8.280 nan 0.000 0.580 116 P HA -0.224 nan 4.420 nan 0.000 0.215 116 P C 1.212 178.555 177.300 0.071 0.000 1.157 116 P CA 2.143 65.289 63.100 0.078 0.000 0.874 116 P CB 0.180 31.925 31.700 0.075 0.000 0.790 117 E N 0.390 120.649 120.200 0.099 0.000 2.338 117 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 117 E C 1.488 178.138 176.600 0.082 0.000 1.007 117 E CA 1.220 57.663 56.400 0.071 0.000 0.849 117 E CB -0.784 28.945 29.700 0.048 0.000 0.774 117 E HN 0.395 nan 8.360 nan 0.000 0.506 118 E N 0.397 120.679 120.200 0.136 0.000 2.076 118 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 118 E C 2.179 178.798 176.600 0.031 0.000 0.979 118 E CA 0.499 56.982 56.400 0.139 0.000 0.807 118 E CB 0.070 29.942 29.700 0.287 0.000 0.761 118 E HN 0.204 nan 8.360 nan 0.000 0.454 119 I N 1.169 121.733 120.570 -0.010 0.000 2.179 119 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 119 I C 2.296 178.364 176.117 -0.081 0.000 1.088 119 I CA 1.245 62.479 61.300 -0.111 0.000 1.357 119 I CB -1.108 36.800 38.000 -0.154 0.000 1.051 119 I HN -0.018 nan 8.210 nan 0.000 0.409 120 S N 1.000 116.678 115.700 -0.036 0.000 2.419 120 S HA -0.132 4.338 4.470 -0.000 0.000 0.233 120 S C 2.116 176.709 174.600 -0.013 0.000 1.016 120 S CA 1.517 59.706 58.200 -0.018 0.000 0.974 120 S CB -0.249 62.960 63.200 0.014 0.000 0.786 120 S HN 0.660 nan 8.310 nan 0.000 0.492 121 S N 1.216 116.914 115.700 -0.003 0.000 2.428 121 S HA 0.035 4.505 4.470 -0.000 0.000 0.230 121 S C 1.769 176.356 174.600 -0.021 0.000 1.014 121 S CA 0.687 58.887 58.200 0.001 0.000 0.957 121 S CB -0.416 62.797 63.200 0.022 0.000 0.784 121 S HN 0.410 nan 8.310 nan 0.000 0.499 122 M N 0.919 120.488 119.600 -0.051 0.000 2.200 122 M HA 0.014 4.494 4.480 -0.000 0.000 0.265 122 M C 2.160 178.414 176.300 -0.076 0.000 1.066 122 M CA 1.083 56.332 55.300 -0.084 0.000 1.127 122 M CB -0.421 32.086 32.600 -0.156 0.000 1.379 122 M HN 0.231 nan 8.290 nan 0.000 0.420 123 V N 0.620 120.496 119.914 -0.064 0.000 2.427 123 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 123 V C 2.216 178.293 176.094 -0.028 0.000 1.051 123 V CA 1.444 63.718 62.300 -0.045 0.000 1.048 123 V CB -0.595 31.209 31.823 -0.030 0.000 0.666 123 V HN 0.456 nan 8.190 nan 0.000 0.456 124 L N -0.383 120.827 121.223 -0.021 0.000 2.083 124 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 124 L C 2.625 179.485 176.870 -0.016 0.000 1.083 124 L CA 1.786 56.619 54.840 -0.013 0.000 0.752 124 L CB -0.985 41.071 42.059 -0.005 0.000 0.899 124 L HN 0.340 nan 8.230 nan 0.000 0.433 125 T N -0.521 114.021 114.554 -0.020 0.000 2.708 125 T HA -0.222 4.127 4.350 -0.000 0.000 0.266 125 T C 1.894 176.579 174.700 -0.024 0.000 1.037 125 T CA 1.636 63.724 62.100 -0.019 0.000 1.146 125 T CB -0.118 68.737 68.868 -0.022 0.000 0.865 125 T HN 0.107 nan 8.240 nan 0.000 0.435 126 K N 1.346 121.726 120.400 -0.033 0.000 2.032 126 K HA -0.053 4.266 4.320 -0.000 0.000 0.209 126 K C 2.063 178.648 176.600 -0.026 0.000 1.048 126 K CA 1.537 57.804 56.287 -0.033 0.000 0.927 126 K CB -0.471 32.004 32.500 -0.042 0.000 0.712 126 K HN 0.151 nan 8.250 nan 0.000 0.441 127 M N 0.848 120.434 119.600 -0.022 0.000 2.229 127 M HA -0.057 4.423 4.480 -0.000 0.000 0.264 127 M C 2.084 178.369 176.300 -0.026 0.000 1.063 127 M CA 1.558 56.844 55.300 -0.022 0.000 1.114 127 M CB -0.923 31.667 32.600 -0.017 0.000 1.387 127 M HN 0.266 nan 8.290 nan 0.000 0.420 128 K N 0.878 121.265 120.400 -0.021 0.000 2.057 128 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 128 K C 1.716 178.303 176.600 -0.022 0.000 1.050 128 K CA 1.333 57.609 56.287 -0.019 0.000 0.935 128 K CB 0.093 32.587 32.500 -0.010 0.000 0.715 128 K HN 0.377 nan 8.250 nan 0.000 0.439 129 E N 0.496 120.684 120.200 -0.020 0.000 2.150 129 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 129 E C 2.024 178.612 176.600 -0.020 0.000 0.985 129 E CA 0.995 57.383 56.400 -0.019 0.000 0.814 129 E CB -0.044 29.646 29.700 -0.016 0.000 0.752 129 E HN 0.364 nan 8.360 nan 0.000 0.466 130 I N 1.205 121.762 120.570 -0.022 0.000 2.226 130 I HA -0.261 3.908 4.170 -0.000 0.000 0.245 130 I C 2.548 178.654 176.117 -0.018 0.000 1.100 130 I CA 0.951 62.239 61.300 -0.019 0.000 1.374 130 I CB -0.266 37.716 38.000 -0.030 0.000 1.057 130 I HN 0.087 nan 8.210 nan 0.000 0.413 131 A N 0.415 123.212 122.820 -0.038 0.000 1.898 131 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 131 A C 2.201 179.759 177.584 -0.043 0.000 1.181 131 A CA 1.582 53.590 52.037 -0.048 0.000 0.620 131 A CB -0.571 18.392 19.000 -0.062 0.000 0.819 131 A HN 0.420 nan 8.150 nan 0.000 0.442 132 E N -0.246 119.916 120.200 -0.064 0.000 2.077 132 E HA -0.136 4.213 4.350 -0.000 0.000 0.193 132 E C 2.262 178.808 176.600 -0.090 0.000 0.989 132 E CA 0.972 57.308 56.400 -0.107 0.000 0.800 132 E CB -0.285 29.379 29.700 -0.060 0.000 0.746 132 E HN 0.622 nan 8.360 nan 0.000 0.452 133 A N 0.525 123.327 122.820 -0.030 0.000 1.972 133 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 133 A C 1.964 179.546 177.584 -0.003 0.000 1.169 133 A CA 1.181 53.209 52.037 -0.015 0.000 0.635 133 A CB -0.577 18.426 19.000 0.006 0.000 0.810 133 A HN 0.398 nan 8.150 nan 0.000 0.446 134 Y N 0.262 120.494 120.300 -0.113 0.000 2.184 134 Y HA -0.047 4.503 4.550 -0.001 0.000 0.290 134 Y C 1.911 177.722 175.900 -0.148 0.000 1.129 134 Y CA 1.818 59.852 58.100 -0.109 0.000 1.144 134 Y CB -0.186 38.213 38.460 -0.102 0.000 0.995 134 Y HN 0.190 nan 8.280 nan 0.000 0.513 135 L N -0.847 120.294 121.223 -0.137 0.000 2.156 135 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 135 L C 2.022 178.668 176.870 -0.373 0.000 1.095 135 L CA 1.162 55.770 54.840 -0.386 0.000 0.770 135 L CB -0.691 40.876 42.059 -0.822 0.000 0.914 135 L HN 0.539 nan 8.230 nan 0.000 0.439 136 G N -1.096 107.532 108.800 -0.287 0.000 2.176 136 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.232 136 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.232 136 G C 0.019 174.923 174.900 0.006 0.000 0.986 136 G CA 0.173 45.212 45.100 -0.102 0.000 0.643 136 G HN 0.422 nan 8.290 nan 0.000 0.522 137 Y N -2.023 118.279 120.300 0.003 0.000 2.677 137 Y HA 0.829 5.378 4.550 -0.001 0.000 0.334 137 Y C -2.959 172.947 175.900 0.011 0.000 1.154 137 Y CA -3.342 54.761 58.100 0.005 0.000 1.070 137 Y CB 0.086 38.548 38.460 0.003 0.000 1.294 137 Y HN 0.028 nan 8.280 nan 0.000 0.475 138 P HA 0.284 nan 4.420 nan 0.000 0.275 138 P C -1.063 176.364 177.300 0.211 0.000 1.227 138 P CA -0.284 62.908 63.100 0.153 0.000 0.781 138 P CB 1.262 33.029 31.700 0.113 0.000 0.906 139 V N 2.844 122.818 119.914 0.101 0.000 2.435 139 V HA 0.295 4.415 4.120 -0.000 0.000 0.290 139 V C 1.103 177.240 176.094 0.071 0.000 1.030 139 V CA 0.075 62.436 62.300 0.102 0.000 0.881 139 V CB 1.243 33.087 31.823 0.036 0.000 0.983 139 V HN 0.773 nan 8.190 nan 0.000 0.445 140 T N 0.050 114.646 114.554 0.071 0.000 3.004 140 T HA 0.285 4.634 4.350 -0.000 0.000 0.266 140 T C 0.357 175.076 174.700 0.031 0.000 0.986 140 T CA -0.167 61.960 62.100 0.045 0.000 0.902 140 T CB -0.143 68.750 68.868 0.041 0.000 1.118 140 T HN 0.535 nan 8.240 nan 0.000 0.522 141 N N 0.719 119.440 118.700 0.034 0.000 2.284 141 N HA 0.734 5.474 4.740 -0.000 0.000 0.300 141 N C -1.256 174.263 175.510 0.014 0.000 1.047 141 N CA -0.724 52.338 53.050 0.021 0.000 0.821 141 N CB 2.036 40.535 38.487 0.020 0.000 1.337 141 N HN 0.445 nan 8.380 nan 0.000 0.482 142 A N 1.171 123.993 122.820 0.003 0.000 2.609 142 A HA 0.696 5.016 4.320 -0.000 0.000 0.291 142 A C -1.579 175.997 177.584 -0.014 0.000 1.096 142 A CA -0.493 51.542 52.037 -0.005 0.000 0.684 142 A CB 1.322 20.320 19.000 -0.004 0.000 1.282 142 A HN 0.370 nan 8.150 nan 0.000 0.412 143 V N 1.509 121.410 119.914 -0.022 0.000 2.540 143 V HA 0.549 4.668 4.120 -0.000 0.000 0.302 143 V C -0.692 175.383 176.094 -0.031 0.000 1.035 143 V CA -0.200 62.082 62.300 -0.031 0.000 0.873 143 V CB 1.403 33.201 31.823 -0.043 0.000 0.992 143 V HN 0.679 nan 8.190 nan 0.000 0.428 144 I N 3.822 124.373 120.570 -0.032 0.000 2.509 144 I HA 0.526 4.696 4.170 -0.000 0.000 0.293 144 I C 0.337 176.422 176.117 -0.053 0.000 1.020 144 I CA -0.484 60.796 61.300 -0.034 0.000 1.088 144 I CB 2.580 40.569 38.000 -0.018 0.000 1.267 144 I HN 0.681 nan 8.210 nan 0.000 0.430 145 T N 2.873 117.385 114.554 -0.070 0.000 2.934 145 T HA 0.791 5.141 4.350 -0.000 0.000 0.283 145 T C -0.239 174.360 174.700 -0.168 0.000 1.005 145 T CA -0.630 61.405 62.100 -0.109 0.000 1.041 145 T CB 1.899 70.704 68.868 -0.104 0.000 1.042 145 T HN 0.547 nan 8.240 nan 0.000 0.505 146 V N -2.350 117.408 119.914 -0.261 0.000 3.188 146 V HA 0.772 4.892 4.120 -0.000 0.000 0.305 146 V C -3.311 172.396 176.094 -0.644 0.000 1.232 146 V CA -3.163 58.821 62.300 -0.527 0.000 1.043 146 V CB 1.397 32.959 31.823 -0.434 0.000 1.068 146 V HN 0.683 nan 8.190 nan 0.000 0.439 147 P HA 0.334 nan 4.420 nan 0.000 0.269 147 P C 0.635 177.535 177.300 -0.667 0.000 1.215 147 P CA 0.607 63.139 63.100 -0.947 0.000 0.780 147 P CB 0.990 31.740 31.700 -1.584 0.000 0.898 148 A N 2.386 124.948 122.820 -0.431 0.000 2.070 148 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 148 A C 1.475 179.021 177.584 -0.063 0.000 1.159 148 A CA 1.538 53.472 52.037 -0.172 0.000 0.656 148 A CB -1.564 17.402 19.000 -0.057 0.000 0.800 148 A HN 0.744 nan 8.150 nan 0.000 0.453 149 Y N -3.918 116.416 120.300 0.058 0.000 2.511 149 Y HA 0.455 5.005 4.550 -0.000 0.000 0.279 149 Y C 0.300 176.332 175.900 0.220 0.000 1.157 149 Y CA -1.856 56.309 58.100 0.108 0.000 1.300 149 Y CB -0.813 37.694 38.460 0.078 0.000 1.052 149 Y HN 0.056 nan 8.280 nan 0.000 0.529 150 F N 4.220 124.100 119.950 -0.116 0.000 2.607 150 F HA 0.044 4.571 4.527 -0.000 0.000 0.374 150 F C 0.752 176.566 175.800 0.024 0.000 1.104 150 F CA -0.809 57.178 58.000 -0.022 0.000 1.296 150 F CB -0.031 38.904 39.000 -0.108 0.000 1.085 150 F HN 0.333 nan 8.300 nan 0.000 0.584 151 N N 1.280 120.018 118.700 0.062 0.000 2.448 151 N HA 0.129 4.869 4.740 -0.000 0.000 0.274 151 N C 0.473 175.990 175.510 0.011 0.000 1.239 151 N CA -0.459 52.612 53.050 0.033 0.000 0.982 151 N CB 0.258 38.744 38.487 -0.001 0.000 1.199 151 N HN 0.355 nan 8.380 nan 0.000 0.576 152 D N -0.746 119.660 120.400 0.011 0.000 2.133 152 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 152 D C 1.581 177.872 176.300 -0.015 0.000 0.997 152 D CA 1.370 55.374 54.000 0.006 0.000 0.840 152 D CB -0.489 40.314 40.800 0.005 0.000 0.947 152 D HN 0.569 nan 8.370 nan 0.000 0.452 153 S N -0.104 115.573 115.700 -0.038 0.000 2.368 153 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 153 S C 1.855 176.400 174.600 -0.093 0.000 1.030 153 S CA 1.248 59.413 58.200 -0.057 0.000 0.999 153 S CB -0.054 63.111 63.200 -0.059 0.000 0.844 153 S HN 0.251 nan 8.310 nan 0.000 0.459 154 Q N -0.003 119.691 119.800 -0.177 0.000 2.119 154 Q HA -0.005 4.335 4.340 -0.000 0.000 0.201 154 Q C 2.477 178.429 176.000 -0.081 0.000 0.972 154 Q CA 1.166 56.769 55.803 -0.333 0.000 0.847 154 Q CB -0.107 28.044 28.738 -0.978 0.000 0.903 154 Q HN 0.498 nan 8.270 nan 0.000 0.433 155 R N 0.105 120.626 120.500 0.036 0.000 2.092 155 R HA -0.153 4.187 4.340 -0.000 0.000 0.231 155 R C 2.274 178.607 176.300 0.055 0.000 1.119 155 R CA 1.264 57.434 56.100 0.118 0.000 0.970 155 R CB -0.098 30.259 30.300 0.095 0.000 0.864 155 R HN 0.131 nan 8.270 nan 0.000 0.440 156 Q N 0.888 120.698 119.800 0.016 0.000 2.050 156 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 156 Q C 1.936 177.936 176.000 -0.001 0.000 0.980 156 Q CA 2.069 57.873 55.803 0.002 0.000 0.840 156 Q CB -0.251 28.479 28.738 -0.014 0.000 0.898 156 Q HN 0.319 nan 8.270 nan 0.000 0.424 157 A N -0.807 122.007 122.820 -0.009 0.000 1.933 157 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 157 A C 2.288 179.887 177.584 0.024 0.000 1.175 157 A CA 1.924 53.956 52.037 -0.008 0.000 0.628 157 A CB -0.989 17.999 19.000 -0.021 0.000 0.814 157 A HN 0.492 nan 8.150 nan 0.000 0.444 158 T N -0.541 114.047 114.554 0.056 0.000 2.821 158 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 158 T C 1.976 176.704 174.700 0.046 0.000 1.046 158 T CA 1.651 63.798 62.100 0.079 0.000 1.139 158 T CB -0.127 68.826 68.868 0.142 0.000 0.871 158 T HN 0.575 nan 8.240 nan 0.000 0.454 159 K N 0.695 121.117 120.400 0.036 0.000 2.057 159 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 159 K C 1.814 178.422 176.600 0.014 0.000 1.050 159 K CA 1.388 57.687 56.287 0.020 0.000 0.935 159 K CB -0.043 32.465 32.500 0.014 0.000 0.715 159 K HN 0.142 nan 8.250 nan 0.000 0.439 160 D N 0.434 120.841 120.400 0.010 0.000 2.149 160 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 160 D C 1.704 178.013 176.300 0.015 0.000 0.990 160 D CA 1.254 55.258 54.000 0.005 0.000 0.839 160 D CB -0.162 40.633 40.800 -0.009 0.000 0.948 160 D HN 0.336 nan 8.370 nan 0.000 0.460 161 A N 0.781 123.614 122.820 0.022 0.000 1.877 161 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 161 A C 2.414 180.010 177.584 0.020 0.000 1.186 161 A CA 2.121 54.174 52.037 0.027 0.000 0.620 161 A CB -1.113 17.906 19.000 0.031 0.000 0.822 161 A HN 0.307 nan 8.150 nan 0.000 0.443 162 G N -0.639 108.171 108.800 0.017 0.000 2.418 162 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.217 162 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.217 162 G C 1.503 176.410 174.900 0.013 0.000 1.158 162 G CA 1.276 46.383 45.100 0.012 0.000 0.771 162 G HN 0.326 nan 8.290 nan 0.000 0.545 163 V N 1.206 121.127 119.914 0.013 0.000 2.358 163 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 163 V C 2.770 178.874 176.094 0.018 0.000 1.047 163 V CA 1.400 63.708 62.300 0.013 0.000 1.035 163 V CB -0.350 31.479 31.823 0.010 0.000 0.658 163 V HN 0.397 nan 8.190 nan 0.000 0.452 164 I N 0.720 121.304 120.570 0.022 0.000 2.361 164 I HA -0.192 3.978 4.170 -0.000 0.000 0.251 164 I C 2.288 178.422 176.117 0.028 0.000 1.133 164 I CA 1.401 62.719 61.300 0.031 0.000 1.413 164 I CB -0.439 37.587 38.000 0.043 0.000 1.073 164 I HN 0.293 nan 8.210 nan 0.000 0.424 165 A N 0.561 123.394 122.820 0.020 0.000 2.259 165 A HA 0.313 4.633 4.320 -0.000 0.000 0.208 165 A C 1.721 179.314 177.584 0.015 0.000 1.201 165 A CA 0.674 52.720 52.037 0.014 0.000 0.824 165 A CB -0.814 18.190 19.000 0.007 0.000 0.838 165 A HN 0.576 nan 8.150 nan 0.000 0.485 166 G N -1.137 107.674 108.800 0.018 0.000 2.176 166 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.252 166 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.252 166 G C -0.133 174.777 174.900 0.017 0.000 1.024 166 G CA 0.461 45.571 45.100 0.018 0.000 0.755 166 G HN 0.486 nan 8.290 nan 0.000 0.507 167 L N 0.076 121.308 121.223 0.014 0.000 2.346 167 L HA 0.480 4.819 4.340 -0.000 0.000 0.274 167 L C 0.370 177.246 176.870 0.011 0.000 1.007 167 L CA -1.067 53.781 54.840 0.013 0.000 0.818 167 L CB 1.833 43.898 42.059 0.009 0.000 1.284 167 L HN 0.252 nan 8.230 nan 0.000 0.424 168 N N 2.019 120.726 118.700 0.010 0.000 2.414 168 N HA 0.178 4.918 4.740 -0.000 0.000 0.256 168 N C -1.077 174.435 175.510 0.004 0.000 1.029 168 N CA -0.444 52.610 53.050 0.007 0.000 0.948 168 N CB 1.579 40.070 38.487 0.007 0.000 1.102 168 N HN 0.285 nan 8.380 nan 0.000 0.496 169 V N 6.529 126.444 119.914 0.001 0.000 2.338 169 V HA 0.053 4.173 4.120 -0.000 0.000 0.255 169 V C 1.875 177.965 176.094 -0.007 0.000 1.082 169 V CA -0.251 62.047 62.300 -0.003 0.000 0.951 169 V CB 0.279 32.101 31.823 -0.001 0.000 1.102 169 V HN 0.715 nan 8.190 nan 0.000 0.489 170 L N 2.674 123.891 121.223 -0.010 0.000 2.051 170 L HA -0.112 4.228 4.340 -0.000 0.000 0.214 170 L C 1.309 178.168 176.870 -0.020 0.000 1.076 170 L CA 1.613 56.444 54.840 -0.015 0.000 0.758 170 L CB -0.165 41.882 42.059 -0.019 0.000 0.890 170 L HN 0.610 nan 8.230 nan 0.000 0.433 171 R N -1.117 119.369 120.500 -0.023 0.000 2.644 171 R HA 0.392 4.732 4.340 -0.000 0.000 0.257 171 R C -1.761 174.521 176.300 -0.031 0.000 1.082 171 R CA -0.404 55.679 56.100 -0.029 0.000 0.927 171 R CB 1.034 31.309 30.300 -0.041 0.000 1.258 171 R HN -0.193 nan 8.270 nan 0.000 0.459 172 I N 6.337 126.891 120.570 -0.027 0.000 2.312 172 I HA 0.406 4.576 4.170 -0.000 0.000 0.290 172 I C 0.250 176.338 176.117 -0.048 0.000 1.008 172 I CA -0.483 60.800 61.300 -0.028 0.000 1.226 172 I CB 0.673 38.671 38.000 -0.004 0.000 1.371 172 I HN 0.632 nan 8.210 nan 0.000 0.468 173 I N 3.594 124.121 120.570 -0.071 0.000 2.957 173 I HA 0.544 4.713 4.170 -0.000 0.000 0.310 173 I C -0.200 175.847 176.117 -0.117 0.000 1.063 173 I CA -1.020 60.222 61.300 -0.097 0.000 1.033 173 I CB 1.944 39.871 38.000 -0.122 0.000 1.230 173 I HN 0.366 nan 8.210 nan 0.000 0.447 174 N N 2.363 120.987 118.700 -0.127 0.000 2.518 174 N HA 0.065 4.805 4.740 -0.000 0.000 0.266 174 N C 0.241 175.670 175.510 -0.136 0.000 1.196 174 N CA -0.301 52.666 53.050 -0.139 0.000 0.947 174 N CB 1.107 39.532 38.487 -0.105 0.000 1.098 174 N HN 0.654 nan 8.380 nan 0.000 0.450 175 E N 2.008 122.114 120.200 -0.157 0.000 2.051 175 E HA -0.166 4.183 4.350 -0.000 0.000 0.192 175 E C -0.774 175.791 176.600 -0.059 0.000 0.991 175 E CA 1.096 57.426 56.400 -0.116 0.000 0.799 175 E CB -0.544 29.067 29.700 -0.149 0.000 0.748 175 E HN 0.614 nan 8.360 nan 0.000 0.449 176 P HA -0.107 nan 4.420 nan 0.000 0.219 176 P C 1.145 178.476 177.300 0.053 0.000 1.150 176 P CA 1.327 64.439 63.100 0.020 0.000 0.814 176 P CB 0.057 31.773 31.700 0.025 0.000 0.787 177 T N 0.377 114.922 114.554 -0.015 0.000 2.737 177 T HA -0.049 4.300 4.350 -0.000 0.000 0.265 177 T C 2.106 176.731 174.700 -0.125 0.000 1.038 177 T CA 1.688 63.716 62.100 -0.120 0.000 1.144 177 T CB -0.820 67.857 68.868 -0.318 0.000 0.866 177 T HN 0.068 nan 8.240 nan 0.000 0.434 178 A N 1.521 124.284 122.820 -0.095 0.000 1.908 178 A HA 0.063 4.382 4.320 -0.000 0.000 0.218 178 A C 2.623 180.220 177.584 0.022 0.000 1.181 178 A CA 1.984 53.990 52.037 -0.052 0.000 0.627 178 A CB -1.112 17.861 19.000 -0.046 0.000 0.818 178 A HN 0.514 nan 8.150 nan 0.000 0.445 179 A N -0.286 122.566 122.820 0.054 0.000 1.902 179 A HA 0.183 4.502 4.320 -0.000 0.000 0.217 179 A C 2.502 180.209 177.584 0.206 0.000 1.181 179 A CA 2.028 54.135 52.037 0.118 0.000 0.623 179 A CB -0.980 18.104 19.000 0.139 0.000 0.818 179 A HN 1.065 nan 8.150 nan 0.000 0.443 180 A N 0.095 123.048 122.820 0.221 0.000 1.902 180 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 180 A C 2.092 179.847 177.584 0.283 0.000 1.181 180 A CA 1.531 53.753 52.037 0.308 0.000 0.623 180 A CB -0.632 18.666 19.000 0.496 0.000 0.818 180 A HN 0.501 nan 8.150 nan 0.000 0.443 181 I N -0.194 120.498 120.570 0.203 0.000 2.286 181 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 181 I C 2.922 179.110 176.117 0.118 0.000 1.115 181 I CA 0.938 62.328 61.300 0.149 0.000 1.392 181 I CB -0.352 37.670 38.000 0.038 0.000 1.065 181 I HN 0.372 nan 8.210 nan 0.000 0.418 182 A N 0.282 123.133 122.820 0.050 0.000 1.902 182 A HA -0.217 4.102 4.320 -0.000 0.000 0.217 182 A C 1.825 179.189 177.584 -0.366 0.000 1.181 182 A CA 1.535 53.474 52.037 -0.163 0.000 0.623 182 A CB -0.880 17.867 19.000 -0.421 0.000 0.818 182 A HN 0.471 nan 8.150 nan 0.000 0.443 183 Y N -0.168 120.108 120.300 -0.039 0.000 2.462 183 Y HA 0.344 4.894 4.550 -0.000 0.000 0.293 183 Y C 1.726 177.636 175.900 0.017 0.000 1.195 183 Y CA -0.026 58.052 58.100 -0.037 0.000 1.276 183 Y CB -0.482 37.960 38.460 -0.030 0.000 1.082 183 Y HN 0.431 nan 8.280 nan 0.000 0.514 184 G N 0.714 109.599 108.800 0.141 0.000 2.283 184 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.280 184 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.280 184 G C 0.718 175.691 174.900 0.122 0.000 1.029 184 G CA 0.588 45.766 45.100 0.129 0.000 0.840 184 G HN 0.527 nan 8.290 nan 0.000 0.505 185 L N 0.222 121.534 121.223 0.147 0.000 2.599 185 L HA 0.145 4.484 4.340 -0.000 0.000 0.230 185 L C 2.004 178.900 176.870 0.043 0.000 1.141 185 L CA 0.902 55.787 54.840 0.075 0.000 0.877 185 L CB -0.049 42.048 42.059 0.063 0.000 1.009 185 L HN 0.470 nan 8.230 nan 0.000 0.447 186 D N 0.029 120.526 120.400 0.162 0.000 2.340 186 D HA -0.043 4.597 4.640 -0.000 0.000 0.217 186 D C 0.585 176.950 176.300 0.109 0.000 1.081 186 D CA -0.122 54.005 54.000 0.213 0.000 0.842 186 D CB 0.306 41.372 40.800 0.444 0.000 0.934 186 D HN 0.255 nan 8.370 nan 0.000 0.511 187 R N -0.043 120.495 120.500 0.063 0.000 2.547 187 R HA 0.358 4.697 4.340 -0.000 0.000 0.280 187 R C -0.457 175.853 176.300 0.017 0.000 1.630 187 R CA -0.203 55.922 56.100 0.040 0.000 1.470 187 R CB 1.259 31.588 30.300 0.048 0.000 1.178 187 R HN -0.081 nan 8.270 nan 0.000 0.591 188 T N -1.349 113.202 114.554 -0.004 0.000 3.304 188 T HA 0.078 4.428 4.350 -0.000 0.000 0.269 188 T C 1.253 175.939 174.700 -0.023 0.000 0.895 188 T CA 0.402 62.491 62.100 -0.018 0.000 0.948 188 T CB 0.769 69.613 68.868 -0.040 0.000 1.242 188 T HN 0.653 nan 8.240 nan 0.000 0.522 189 G N 2.756 111.540 108.800 -0.028 0.000 2.243 189 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.276 189 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.276 189 G C 0.040 174.921 174.900 -0.031 0.000 0.997 189 G CA 0.894 45.978 45.100 -0.025 0.000 0.693 189 G HN 0.503 nan 8.290 nan 0.000 0.529 190 K N 0.722 121.097 120.400 -0.041 0.000 2.354 190 K HA 0.520 4.840 4.320 -0.000 0.000 0.257 190 K C 0.985 177.549 176.600 -0.061 0.000 1.062 190 K CA -0.016 56.246 56.287 -0.041 0.000 0.971 190 K CB 1.028 33.508 32.500 -0.033 0.000 1.305 190 K HN 1.043 nan 8.250 nan 0.000 0.449 191 G N 2.891 111.658 108.800 -0.055 0.000 2.697 191 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.240 191 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.240 191 G C -0.633 174.209 174.900 -0.097 0.000 1.346 191 G CA -0.248 44.813 45.100 -0.066 0.000 0.887 191 G HN 0.723 nan 8.290 nan 0.000 0.569 192 E N -0.532 119.601 120.200 -0.112 0.000 2.244 192 E HA 0.769 5.119 4.350 -0.000 0.000 0.266 192 E C 0.258 176.708 176.600 -0.249 0.000 0.914 192 E CA -1.090 55.225 56.400 -0.143 0.000 0.794 192 E CB 1.572 31.220 29.700 -0.088 0.000 1.210 192 E HN 0.983 nan 8.360 nan 0.000 0.414 193 R N 1.644 121.969 120.500 -0.291 0.000 2.771 193 R HA 0.447 4.786 4.340 -0.000 0.000 0.274 193 R C -1.240 174.976 176.300 -0.141 0.000 0.987 193 R CA -0.956 54.842 56.100 -0.504 0.000 0.908 193 R CB 1.002 30.970 30.300 -0.554 0.000 1.213 193 R HN 0.560 nan 8.270 nan 0.000 0.468 194 N N 0.564 119.387 118.700 0.205 0.000 2.426 194 N HA 0.371 5.111 4.740 -0.000 0.000 0.275 194 N C -1.273 174.312 175.510 0.126 0.000 1.019 194 N CA -0.685 52.481 53.050 0.193 0.000 0.941 194 N CB 2.247 40.877 38.487 0.237 0.000 1.123 194 N HN 0.200 nan 8.380 nan 0.000 0.486 195 V N 3.175 123.116 119.914 0.046 0.000 2.487 195 V HA 0.361 4.481 4.120 -0.000 0.000 0.298 195 V C -0.462 175.654 176.094 0.036 0.000 1.028 195 V CA -0.767 61.546 62.300 0.021 0.000 0.860 195 V CB 1.709 33.534 31.823 0.003 0.000 0.991 195 V HN 0.527 nan 8.190 nan 0.000 0.427 196 L N 5.948 127.179 121.223 0.013 0.000 2.313 196 L HA 0.637 4.976 4.340 -0.000 0.000 0.283 196 L C -0.977 175.921 176.870 0.047 0.000 1.013 196 L CA -0.443 54.426 54.840 0.048 0.000 0.816 196 L CB 1.122 43.221 42.059 0.067 0.000 1.236 196 L HN 0.455 nan 8.230 nan 0.000 0.419 197 I N 5.385 126.006 120.570 0.085 0.000 2.330 197 I HA 0.202 4.371 4.170 -0.000 0.000 0.289 197 I C -0.671 175.538 176.117 0.153 0.000 1.001 197 I CA -0.193 61.167 61.300 0.101 0.000 1.193 197 I CB 1.084 39.130 38.000 0.076 0.000 1.345 197 I HN 0.518 nan 8.210 nan 0.000 0.461 198 F N 6.309 126.290 119.950 0.052 0.000 2.334 198 F HA 0.346 4.872 4.527 -0.001 0.000 0.367 198 F C -0.032 175.861 175.800 0.154 0.000 1.115 198 F CA -0.357 57.724 58.000 0.136 0.000 1.116 198 F CB 0.499 39.603 39.000 0.173 0.000 1.230 198 F HN 0.364 nan 8.300 nan 0.000 0.484 199 D N 6.766 127.133 120.400 -0.055 0.000 2.461 199 D HA 0.229 4.869 4.640 -0.000 0.000 0.240 199 D C -1.679 174.657 176.300 0.060 0.000 1.094 199 D CA -0.329 53.687 54.000 0.026 0.000 0.868 199 D CB 1.219 42.016 40.800 -0.005 0.000 1.062 199 D HN 0.485 nan 8.370 nan 0.000 0.530 200 L N 4.289 125.601 121.223 0.149 0.000 2.318 200 L HA 0.710 5.050 4.340 -0.000 0.000 0.277 200 L C 0.401 177.366 176.870 0.159 0.000 1.008 200 L CA -0.214 54.744 54.840 0.197 0.000 0.846 200 L CB 1.349 43.517 42.059 0.180 0.000 1.220 200 L HN 0.381 nan 8.230 nan 0.000 0.423 201 G N 2.338 111.217 108.800 0.132 0.000 2.849 201 G HA2 0.411 4.371 3.960 -0.000 0.000 0.174 201 G HA3 0.411 4.371 3.960 -0.000 0.000 0.174 201 G C 0.632 175.592 174.900 0.100 0.000 1.370 201 G CA -0.019 45.151 45.100 0.117 0.000 1.040 201 G HN 0.684 nan 8.290 nan 0.000 0.582 202 G N -1.336 107.541 108.800 0.129 0.000 2.603 202 G HA2 0.341 4.301 3.960 -0.000 0.000 0.214 202 G HA3 0.341 4.301 3.960 -0.000 0.000 0.214 202 G C 1.102 176.044 174.900 0.069 0.000 1.140 202 G CA 1.376 46.546 45.100 0.116 0.000 0.800 202 G HN 1.069 nan 8.290 nan 0.000 0.533 203 G N -0.745 108.112 108.800 0.096 0.000 2.989 203 G HA2 0.368 4.328 3.960 -0.000 0.000 0.221 203 G HA3 0.368 4.328 3.960 -0.000 0.000 0.221 203 G C 0.423 175.366 174.900 0.073 0.000 1.050 203 G CA 0.914 46.070 45.100 0.093 0.000 0.913 203 G HN 0.659 nan 8.290 nan 0.000 0.587 204 T N -2.154 112.451 114.554 0.085 0.000 2.906 204 T HA 0.704 5.054 4.350 -0.000 0.000 0.295 204 T C -1.680 173.115 174.700 0.158 0.000 1.075 204 T CA -0.983 61.172 62.100 0.092 0.000 1.005 204 T CB 2.745 71.668 68.868 0.091 0.000 1.136 204 T HN 0.233 nan 8.240 nan 0.000 0.498 205 F N 1.482 121.407 119.950 -0.042 0.000 2.539 205 F HA 0.593 5.120 4.527 -0.001 0.000 0.328 205 F C -1.740 174.006 175.800 -0.090 0.000 1.148 205 F CA -1.418 56.521 58.000 -0.100 0.000 0.940 205 F CB 1.459 40.393 39.000 -0.109 0.000 1.194 205 F HN 0.632 nan 8.300 nan 0.000 0.438 206 D N 5.721 125.800 120.400 -0.535 0.000 2.649 206 D HA 0.469 5.108 4.640 -0.000 0.000 0.249 206 D C -1.116 174.816 176.300 -0.613 0.000 1.112 206 D CA -0.224 53.482 54.000 -0.489 0.000 0.850 206 D CB 3.032 43.761 40.800 -0.119 0.000 1.399 206 D HN 0.257 nan 8.370 nan 0.000 0.503 207 V N 1.732 121.328 119.914 -0.530 0.000 2.448 207 V HA 0.429 4.549 4.120 -0.000 0.000 0.295 207 V C -0.182 175.854 176.094 -0.098 0.000 1.025 207 V CA -0.363 61.763 62.300 -0.290 0.000 0.859 207 V CB 1.760 33.440 31.823 -0.239 0.000 0.988 207 V HN 0.488 nan 8.190 nan 0.000 0.431 208 S N 5.597 121.288 115.700 -0.016 0.000 2.521 208 S HA 0.686 5.156 4.470 -0.000 0.000 0.295 208 S C -0.612 174.024 174.600 0.061 0.000 1.098 208 S CA -0.459 57.757 58.200 0.027 0.000 0.999 208 S CB 1.697 64.915 63.200 0.029 0.000 1.034 208 S HN 0.538 nan 8.310 nan 0.000 0.483 209 I N 3.663 124.274 120.570 0.068 0.000 2.355 209 I HA 0.387 4.557 4.170 -0.000 0.000 0.288 209 I C -0.894 175.265 176.117 0.071 0.000 0.999 209 I CA -0.428 60.918 61.300 0.077 0.000 1.163 209 I CB 0.921 38.972 38.000 0.085 0.000 1.316 209 I HN 0.337 nan 8.210 nan 0.000 0.454 210 L N 5.459 126.723 121.223 0.068 0.000 2.330 210 L HA 0.604 4.944 4.340 -0.000 0.000 0.271 210 L C -0.177 176.696 176.870 0.005 0.000 1.013 210 L CA -0.569 54.306 54.840 0.060 0.000 0.816 210 L CB 2.091 44.213 42.059 0.105 0.000 1.287 210 L HN 0.420 nan 8.230 nan 0.000 0.435 211 T N 2.908 117.448 114.554 -0.024 0.000 2.864 211 T HA 0.519 4.869 4.350 -0.000 0.000 0.299 211 T C -0.226 174.383 174.700 -0.152 0.000 1.011 211 T CA -0.232 61.831 62.100 -0.061 0.000 0.975 211 T CB 0.555 69.413 68.868 -0.016 0.000 0.962 211 T HN 0.261 nan 8.240 nan 0.000 0.448 212 I N 3.440 123.859 120.570 -0.253 0.000 2.291 212 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 212 I C 0.089 176.071 176.117 -0.224 0.000 1.050 212 I CA -0.457 60.617 61.300 -0.377 0.000 1.245 212 I CB 0.683 38.337 38.000 -0.577 0.000 1.405 212 I HN 0.473 nan 8.210 nan 0.000 0.478 213 D N 7.171 127.479 120.400 -0.153 0.000 2.427 213 D HA 0.120 4.760 4.640 -0.000 0.000 0.226 213 D C -0.523 175.732 176.300 -0.075 0.000 1.076 213 D CA -0.272 53.670 54.000 -0.097 0.000 0.849 213 D CB 0.858 41.623 40.800 -0.057 0.000 1.052 213 D HN 0.502 nan 8.370 nan 0.000 0.515 214 D N 2.961 123.316 120.400 -0.075 0.000 2.735 214 D HA -0.162 4.477 4.640 -0.000 0.000 0.235 214 D C 1.150 177.431 176.300 -0.031 0.000 1.175 214 D CA 1.414 55.386 54.000 -0.048 0.000 0.683 214 D CB -1.069 39.713 40.800 -0.029 0.000 1.008 214 D HN 0.784 nan 8.370 nan 0.000 0.416 215 G N -1.063 107.710 108.800 -0.046 0.000 2.179 215 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 215 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 215 G C 0.402 175.338 174.900 0.060 0.000 0.977 215 G CA 0.175 45.280 45.100 0.009 0.000 0.641 215 G HN 0.587 nan 8.290 nan 0.000 0.533 216 I N 0.716 121.289 120.570 0.005 0.000 2.359 216 I HA 0.547 4.716 4.170 -0.000 0.000 0.294 216 I C -0.028 176.100 176.117 0.018 0.000 0.987 216 I CA -1.009 60.334 61.300 0.071 0.000 1.225 216 I CB 0.992 39.016 38.000 0.040 0.000 1.366 216 I HN -0.086 nan 8.210 nan 0.000 0.466 217 F N 4.259 124.210 119.950 0.001 0.000 2.394 217 F HA 0.405 4.931 4.527 -0.001 0.000 0.340 217 F C 0.460 176.265 175.800 0.007 0.000 1.105 217 F CA -0.356 57.646 58.000 0.004 0.000 1.124 217 F CB 1.078 40.080 39.000 0.004 0.000 1.145 217 F HN 0.419 nan 8.300 nan 0.000 0.505 218 E N 2.372 122.655 120.200 0.138 0.000 2.274 218 E HA 0.369 4.719 4.350 -0.000 0.000 0.269 218 E C -1.771 174.883 176.600 0.091 0.000 0.891 218 E CA -0.578 55.879 56.400 0.095 0.000 0.784 218 E CB 1.772 31.499 29.700 0.046 0.000 1.225 218 E HN 0.374 nan 8.360 nan 0.000 0.412 219 V N 6.419 126.388 119.914 0.093 0.000 2.397 219 V HA 0.031 4.150 4.120 -0.000 0.000 0.262 219 V C 1.238 177.369 176.094 0.063 0.000 1.047 219 V CA 0.061 62.410 62.300 0.081 0.000 1.003 219 V CB 0.743 32.610 31.823 0.073 0.000 1.037 219 V HN 0.658 nan 8.190 nan 0.000 0.480 220 K N 3.422 123.858 120.400 0.060 0.000 2.067 220 K HA 0.325 4.645 4.320 -0.000 0.000 0.203 220 K C 0.602 177.234 176.600 0.052 0.000 1.048 220 K CA 1.178 57.496 56.287 0.052 0.000 0.954 220 K CB 0.384 32.915 32.500 0.052 0.000 0.737 220 K HN 0.764 nan 8.250 nan 0.000 0.444 221 A N 0.277 123.130 122.820 0.056 0.000 2.612 221 A HA 0.544 4.864 4.320 -0.000 0.000 0.293 221 A C -1.114 176.499 177.584 0.049 0.000 1.075 221 A CA -0.489 51.579 52.037 0.051 0.000 0.680 221 A CB 1.454 20.485 19.000 0.051 0.000 1.279 221 A HN 0.128 nan 8.150 nan 0.000 0.411 222 T N -1.601 112.977 114.554 0.040 0.000 2.956 222 T HA 0.954 5.304 4.350 -0.000 0.000 0.312 222 T C -0.539 174.159 174.700 -0.003 0.000 1.151 222 T CA 0.085 62.204 62.100 0.032 0.000 1.024 222 T CB 1.342 70.259 68.868 0.082 0.000 1.140 222 T HN 2.504 nan 8.240 nan 0.000 0.473 223 A N 0.882 123.669 122.820 -0.056 0.000 2.599 223 A HA 1.075 5.395 4.320 -0.000 0.000 0.290 223 A C 0.069 177.529 177.584 -0.207 0.000 1.101 223 A CA -0.196 51.785 52.037 -0.092 0.000 0.674 223 A CB 1.076 20.048 19.000 -0.047 0.000 1.277 223 A HN 2.379 nan 8.150 nan 0.000 0.419 224 G N -0.575 108.116 108.800 -0.182 0.000 2.356 224 G HA2 0.479 4.439 3.960 -0.000 0.000 0.266 224 G HA3 0.479 4.439 3.960 -0.000 0.000 0.266 224 G C -2.334 172.534 174.900 -0.054 0.000 1.312 224 G CA 0.267 45.214 45.100 -0.254 0.000 0.922 224 G HN 1.229 nan 8.290 nan 0.000 0.480 225 D N -0.344 120.069 120.400 0.022 0.000 2.763 225 D HA 0.490 5.129 4.640 -0.000 0.000 0.235 225 D C 1.421 177.715 176.300 -0.009 0.000 1.334 225 D CA 0.394 54.421 54.000 0.046 0.000 0.950 225 D CB 1.399 42.290 40.800 0.153 0.000 1.433 225 D HN 0.638 nan 8.370 nan 0.000 0.580 226 T N 0.135 114.598 114.554 -0.152 0.000 3.113 226 T HA -0.055 4.295 4.350 -0.000 0.000 0.263 226 T C 0.825 175.278 174.700 -0.412 0.000 1.143 226 T CA 0.849 62.787 62.100 -0.269 0.000 1.090 226 T CB -0.156 68.478 68.868 -0.390 0.000 0.922 226 T HN 0.422 nan 8.240 nan 0.000 0.521 227 H N -0.225 118.853 119.070 0.013 0.000 2.567 227 H HA 0.482 5.037 4.556 -0.000 0.000 0.267 227 H C -0.629 174.700 175.328 0.001 0.000 1.148 227 H CA -0.693 55.350 56.048 -0.009 0.000 1.031 227 H CB 0.519 30.243 29.762 -0.063 0.000 1.691 227 H HN 0.269 nan 8.280 nan 0.000 0.588 228 L N 0.782 122.060 121.223 0.091 0.000 2.349 228 L HA 0.694 5.034 4.340 -0.000 0.000 0.278 228 L C -0.078 176.793 176.870 0.000 0.000 0.996 228 L CA -0.162 54.711 54.840 0.055 0.000 0.825 228 L CB 1.592 43.714 42.059 0.104 0.000 1.243 228 L HN 0.237 nan 8.230 nan 0.000 0.412 229 G N 2.035 110.734 108.800 -0.170 0.000 2.554 229 G HA2 0.401 4.361 3.960 -0.000 0.000 0.306 229 G HA3 0.401 4.361 3.960 -0.000 0.000 0.306 229 G C 0.286 174.765 174.900 -0.703 0.000 1.320 229 G CA -0.135 44.812 45.100 -0.255 0.000 0.800 229 G HN 0.798 nan 8.290 nan 0.000 0.481 230 G N -0.090 108.433 108.800 -0.462 0.000 2.475 230 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.220 230 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.220 230 G C 1.366 176.111 174.900 -0.259 0.000 1.125 230 G CA 1.806 46.656 45.100 -0.416 0.000 0.755 230 G HN 0.911 nan 8.290 nan 0.000 0.565 231 E N 0.438 120.561 120.200 -0.128 0.000 2.204 231 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 231 E C 1.362 177.947 176.600 -0.024 0.000 0.990 231 E CA 1.234 57.629 56.400 -0.009 0.000 0.821 231 E CB -0.325 29.407 29.700 0.053 0.000 0.750 231 E HN 0.377 nan 8.360 nan 0.000 0.477 232 D N 0.262 120.565 120.400 -0.162 0.000 2.224 232 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 232 D C 1.535 177.902 176.300 0.112 0.000 0.965 232 D CA 0.759 54.722 54.000 -0.061 0.000 0.852 232 D CB -0.069 40.669 40.800 -0.104 0.000 0.947 232 D HN 0.259 nan 8.370 nan 0.000 0.494 233 F N 1.808 121.857 119.950 0.165 0.000 2.234 233 F HA -0.025 4.502 4.527 -0.001 0.000 0.296 233 F C 2.100 178.060 175.800 0.266 0.000 1.089 233 F CA 0.232 58.371 58.000 0.231 0.000 1.343 233 F CB -0.836 38.415 39.000 0.418 0.000 1.040 233 F HN -0.173 nan 8.300 nan 0.000 0.498 234 D N 0.210 120.817 120.400 0.346 0.000 2.117 234 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 234 D C 1.784 178.213 176.300 0.215 0.000 0.987 234 D CA 1.210 55.363 54.000 0.254 0.000 0.829 234 D CB -0.749 40.153 40.800 0.170 0.000 0.961 234 D HN 0.371 nan 8.370 nan 0.000 0.460 235 N N 0.162 118.965 118.700 0.171 0.000 2.244 235 N HA -0.082 4.657 4.740 -0.000 0.000 0.183 235 N C 1.758 177.348 175.510 0.132 0.000 1.016 235 N CA 0.312 53.443 53.050 0.134 0.000 0.866 235 N CB 0.251 38.798 38.487 0.101 0.000 0.980 235 N HN -0.033 nan 8.380 nan 0.000 0.430 236 R N 0.960 121.552 120.500 0.153 0.000 2.092 236 R HA 0.000 4.340 4.340 -0.000 0.000 0.231 236 R C 2.072 178.439 176.300 0.111 0.000 1.119 236 R CA 0.643 56.803 56.100 0.101 0.000 0.970 236 R CB -0.819 29.516 30.300 0.057 0.000 0.864 236 R HN 0.336 nan 8.270 nan 0.000 0.440 237 L N -0.042 121.291 121.223 0.183 0.000 2.056 237 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 237 L C 2.413 179.399 176.870 0.194 0.000 1.078 237 L CA 0.786 55.720 54.840 0.157 0.000 0.749 237 L CB -0.451 41.772 42.059 0.274 0.000 0.901 237 L HN -0.082 nan 8.230 nan 0.000 0.433 238 V N 0.334 120.384 119.914 0.227 0.000 2.255 238 V HA -0.319 3.800 4.120 -0.000 0.000 0.247 238 V C 2.213 178.396 176.094 0.148 0.000 1.051 238 V CA 2.042 64.471 62.300 0.216 0.000 1.018 238 V CB -0.686 31.222 31.823 0.142 0.000 0.641 238 V HN 0.521 nan 8.190 nan 0.000 0.445 239 N N -0.658 118.102 118.700 0.101 0.000 2.205 239 N HA -0.207 4.533 4.740 -0.000 0.000 0.186 239 N C 1.777 177.324 175.510 0.063 0.000 1.015 239 N CA 1.767 54.855 53.050 0.063 0.000 0.862 239 N CB -0.478 38.039 38.487 0.049 0.000 0.986 239 N HN 0.714 nan 8.380 nan 0.000 0.429 240 H N 0.272 119.307 119.070 -0.058 0.000 2.293 240 H HA -0.029 4.527 4.556 -0.000 0.000 0.300 240 H C 1.492 176.768 175.328 -0.087 0.000 1.082 240 H CA 1.642 57.598 56.048 -0.153 0.000 1.308 240 H CB -0.393 29.156 29.762 -0.356 0.000 1.375 240 H HN 0.041 nan 8.280 nan 0.000 0.495 241 F N -0.408 119.597 119.950 0.091 0.000 2.293 241 F HA -0.080 4.447 4.527 -0.000 0.000 0.300 241 F C 2.593 178.373 175.800 -0.033 0.000 1.086 241 F CA 0.686 58.744 58.000 0.097 0.000 1.375 241 F CB -0.707 38.466 39.000 0.288 0.000 1.045 241 F HN 0.066 nan 8.300 nan 0.000 0.516 242 V N -0.319 119.645 119.914 0.085 0.000 2.343 242 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 242 V C 2.296 178.397 176.094 0.012 0.000 1.051 242 V CA 1.905 64.185 62.300 -0.034 0.000 1.036 242 V CB -0.461 31.329 31.823 -0.055 0.000 0.654 242 V HN 0.144 nan 8.190 nan 0.000 0.451 243 E N -0.073 120.131 120.200 0.007 0.000 2.106 243 E HA -0.201 4.148 4.350 -0.000 0.000 0.192 243 E C 2.220 178.848 176.600 0.046 0.000 0.984 243 E CA 1.367 57.771 56.400 0.006 0.000 0.806 243 E CB -0.229 29.455 29.700 -0.028 0.000 0.750 243 E HN 0.740 nan 8.360 nan 0.000 0.458 244 E N -0.740 119.500 120.200 0.067 0.000 2.072 244 E HA -0.193 4.156 4.350 -0.000 0.000 0.191 244 E C 1.813 178.595 176.600 0.304 0.000 0.985 244 E CA 0.812 57.318 56.400 0.176 0.000 0.801 244 E CB -0.226 29.650 29.700 0.294 0.000 0.750 244 E HN 0.287 nan 8.360 nan 0.000 0.452 245 F N 1.863 121.900 119.950 0.145 0.000 2.186 245 F HA -0.065 4.462 4.527 -0.001 0.000 0.299 245 F C 2.202 178.067 175.800 0.108 0.000 1.090 245 F CA 1.649 59.717 58.000 0.113 0.000 1.307 245 F CB -0.085 38.677 39.000 -0.397 0.000 1.019 245 F HN -0.104 nan 8.300 nan 0.000 0.489 246 K N 0.150 120.717 120.400 0.280 0.000 2.211 246 K HA -0.191 4.129 4.320 -0.000 0.000 0.203 246 K C 2.380 179.030 176.600 0.083 0.000 1.050 246 K CA 1.201 57.584 56.287 0.161 0.000 0.945 246 K CB -0.145 32.399 32.500 0.074 0.000 0.732 246 K HN 0.275 nan 8.250 nan 0.000 0.451 247 R N 0.222 120.762 120.500 0.066 0.000 2.189 247 R HA 0.006 4.346 4.340 -0.000 0.000 0.203 247 R C 1.923 178.200 176.300 -0.038 0.000 1.012 247 R CA 0.815 56.926 56.100 0.018 0.000 1.015 247 R CB 0.188 30.501 30.300 0.022 0.000 0.938 247 R HN -0.004 nan 8.270 nan 0.000 0.472 248 K N -1.057 119.295 120.400 -0.080 0.000 2.284 248 K HA -0.018 4.302 4.320 -0.000 0.000 0.198 248 K C 0.369 176.627 176.600 -0.571 0.000 1.048 248 K CA 0.899 57.005 56.287 -0.302 0.000 0.987 248 K CB 0.349 32.649 32.500 -0.333 0.000 0.800 248 K HN 0.286 nan 8.250 nan 0.000 0.486 249 H N -1.070 117.873 119.070 -0.213 0.000 3.233 249 H HA 0.254 4.810 4.556 -0.000 0.000 0.263 249 H C -0.471 174.816 175.328 -0.068 0.000 1.168 249 H CA 0.481 56.406 56.048 -0.206 0.000 1.159 249 H CB 1.427 30.910 29.762 -0.466 0.000 1.593 249 H HN 0.097 nan 8.280 nan 0.000 0.580 250 K N 1.473 121.906 120.400 0.055 0.000 3.653 250 K HA -0.195 4.125 4.320 -0.000 0.000 0.275 250 K C -0.527 176.148 176.600 0.125 0.000 0.962 250 K CA 0.989 57.321 56.287 0.074 0.000 0.773 250 K CB -2.572 29.957 32.500 0.049 0.000 1.463 250 K HN 0.296 nan 8.250 nan 0.000 0.450 251 K N 0.664 121.166 120.400 0.170 0.000 2.571 251 K HA 0.305 4.625 4.320 -0.000 0.000 0.252 251 K C -1.760 174.825 176.600 -0.025 0.000 0.956 251 K CA -0.880 55.493 56.287 0.143 0.000 0.822 251 K CB 1.893 34.587 32.500 0.322 0.000 1.286 251 K HN 0.508 nan 8.250 nan 0.000 0.439 252 D N 3.625 123.934 120.400 -0.151 0.000 2.365 252 D HA 0.151 4.790 4.640 -0.000 0.000 0.237 252 D C 1.217 177.177 176.300 -0.565 0.000 1.190 252 D CA -0.445 53.406 54.000 -0.248 0.000 0.867 252 D CB 0.529 41.256 40.800 -0.122 0.000 1.050 252 D HN 0.588 nan 8.370 nan 0.000 0.491 253 I N 1.150 121.245 120.570 -0.792 0.000 3.578 253 I HA -0.004 4.166 4.170 -0.000 0.000 0.295 253 I C 1.437 177.313 176.117 -0.401 0.000 1.280 253 I CA 0.039 60.707 61.300 -1.054 0.000 1.347 253 I CB -0.120 37.171 38.000 -1.181 0.000 1.051 253 I HN 0.203 nan 8.210 nan 0.000 0.460 254 S N 0.642 116.182 115.700 -0.266 0.000 2.528 254 S HA -0.135 4.335 4.470 -0.000 0.000 0.244 254 S C 1.701 176.264 174.600 -0.063 0.000 0.982 254 S CA 0.840 58.963 58.200 -0.128 0.000 0.953 254 S CB -0.376 62.767 63.200 -0.094 0.000 0.754 254 S HN 0.590 nan 8.310 nan 0.000 0.529 255 Q N 1.045 120.819 119.800 -0.042 0.000 2.391 255 Q HA 0.254 4.594 4.340 -0.000 0.000 0.211 255 Q C 0.336 176.379 176.000 0.071 0.000 0.908 255 Q CA 0.148 55.964 55.803 0.022 0.000 0.920 255 Q CB -0.373 28.388 28.738 0.039 0.000 1.056 255 Q HN 0.613 nan 8.270 nan 0.000 0.523 256 N N 2.048 120.831 118.700 0.138 0.000 2.439 256 N HA 0.021 4.761 4.740 -0.000 0.000 0.243 256 N C 0.510 176.070 175.510 0.083 0.000 1.088 256 N CA 0.124 53.272 53.050 0.164 0.000 0.940 256 N CB 0.690 39.399 38.487 0.370 0.000 1.180 256 N HN 0.041 nan 8.380 nan 0.000 0.505 257 K N 2.750 123.183 120.400 0.054 0.000 2.020 257 K HA -0.234 4.086 4.320 -0.000 0.000 0.212 257 K C 1.786 178.410 176.600 0.040 0.000 1.050 257 K CA 1.431 57.744 56.287 0.043 0.000 0.929 257 K CB 0.006 32.533 32.500 0.045 0.000 0.714 257 K HN 0.485 nan 8.250 nan 0.000 0.443 258 R N 0.861 121.383 120.500 0.037 0.000 2.105 258 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 258 R C 2.212 178.525 176.300 0.022 0.000 1.135 258 R CA 1.521 57.638 56.100 0.028 0.000 0.967 258 R CB -0.245 30.065 30.300 0.017 0.000 0.861 258 R HN 0.260 nan 8.270 nan 0.000 0.442 259 A N 0.125 122.964 122.820 0.031 0.000 1.873 259 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 259 A C 2.267 179.838 177.584 -0.021 0.000 1.186 259 A CA 1.598 53.645 52.037 0.017 0.000 0.616 259 A CB -0.594 18.462 19.000 0.094 0.000 0.823 259 A HN 0.220 nan 8.150 nan 0.000 0.442 260 V N 0.353 120.258 119.914 -0.016 0.000 2.392 260 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 260 V C 2.652 178.751 176.094 0.008 0.000 1.059 260 V CA 2.263 64.552 62.300 -0.019 0.000 1.051 260 V CB -0.905 30.914 31.823 -0.007 0.000 0.658 260 V HN 0.515 nan 8.190 nan 0.000 0.455 261 R N -0.043 120.469 120.500 0.018 0.000 2.075 261 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 261 R C 2.517 178.825 176.300 0.014 0.000 1.126 261 R CA 1.344 57.458 56.100 0.024 0.000 0.963 261 R CB -0.382 29.936 30.300 0.031 0.000 0.858 261 R HN 0.485 nan 8.270 nan 0.000 0.435 262 R N 0.478 120.983 120.500 0.007 0.000 2.120 262 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 262 R C 2.231 178.533 176.300 0.005 0.000 1.123 262 R CA 0.872 56.974 56.100 0.002 0.000 0.975 262 R CB -0.351 29.949 30.300 -0.000 0.000 0.866 262 R HN 0.110 nan 8.270 nan 0.000 0.446 263 L N 1.130 122.355 121.223 0.004 0.000 2.044 263 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 263 L C 2.391 179.300 176.870 0.066 0.000 1.075 263 L CA 1.641 56.496 54.840 0.024 0.000 0.747 263 L CB -0.482 41.576 42.059 -0.001 0.000 0.903 263 L HN -0.029 nan 8.230 nan 0.000 0.435 264 R N -1.237 119.300 120.500 0.061 0.000 2.105 264 R HA -0.168 4.171 4.340 -0.000 0.000 0.239 264 R C 1.909 178.247 176.300 0.063 0.000 1.135 264 R CA 2.031 58.178 56.100 0.078 0.000 0.967 264 R CB -0.353 29.985 30.300 0.063 0.000 0.861 264 R HN 0.418 nan 8.270 nan 0.000 0.442 265 T N 0.180 114.753 114.554 0.032 0.000 2.821 265 T HA -0.036 4.314 4.350 -0.000 0.000 0.267 265 T C 1.713 176.423 174.700 0.017 0.000 1.046 265 T CA 1.172 63.279 62.100 0.013 0.000 1.139 265 T CB -0.116 68.745 68.868 -0.011 0.000 0.871 265 T HN 0.455 nan 8.240 nan 0.000 0.454 266 A N 0.458 123.289 122.820 0.019 0.000 1.929 266 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 266 A C 2.635 180.241 177.584 0.036 0.000 1.176 266 A CA 1.084 53.122 52.037 0.003 0.000 0.628 266 A CB -1.157 17.829 19.000 -0.022 0.000 0.816 266 A HN 0.612 nan 8.150 nan 0.000 0.444 267 C N -0.682 118.676 119.300 0.098 0.000 2.425 267 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 267 C C 2.652 177.703 174.990 0.101 0.000 1.280 267 C CA 1.107 60.226 59.018 0.168 0.000 1.744 267 C CB -0.914 26.980 27.740 0.257 0.000 1.989 267 C HN 0.674 nan 8.230 nan 0.000 0.491 268 E N 1.286 121.537 120.200 0.083 0.000 2.051 268 E HA -0.228 4.121 4.350 -0.000 0.000 0.192 268 E C 2.332 178.952 176.600 0.034 0.000 0.991 268 E CA 1.369 57.811 56.400 0.071 0.000 0.799 268 E CB -0.262 29.480 29.700 0.069 0.000 0.748 268 E HN 0.442 nan 8.360 nan 0.000 0.449 269 R N 0.750 121.261 120.500 0.019 0.000 2.092 269 R HA 0.015 4.355 4.340 -0.000 0.000 0.231 269 R C 2.072 178.360 176.300 -0.021 0.000 1.119 269 R CA 1.658 57.756 56.100 -0.003 0.000 0.970 269 R CB -0.936 29.357 30.300 -0.011 0.000 0.864 269 R HN 0.154 nan 8.270 nan 0.000 0.440 270 A N 1.082 123.892 122.820 -0.016 0.000 1.877 270 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 270 A C 2.136 179.654 177.584 -0.109 0.000 1.186 270 A CA 1.783 53.801 52.037 -0.031 0.000 0.620 270 A CB -0.643 18.376 19.000 0.032 0.000 0.822 270 A HN 0.438 nan 8.150 nan 0.000 0.443 271 K N -0.253 120.053 120.400 -0.156 0.000 2.020 271 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 271 K C 2.260 178.745 176.600 -0.190 0.000 1.050 271 K CA 1.792 57.878 56.287 -0.336 0.000 0.929 271 K CB -0.268 32.120 32.500 -0.187 0.000 0.714 271 K HN 0.470 nan 8.250 nan 0.000 0.443 272 R N -0.204 120.251 120.500 -0.074 0.000 2.091 272 R HA -0.107 4.232 4.340 -0.000 0.000 0.238 272 R C 2.385 178.659 176.300 -0.044 0.000 1.136 272 R CA 1.947 58.025 56.100 -0.037 0.000 0.959 272 R CB -0.660 29.629 30.300 -0.018 0.000 0.856 272 R HN 0.318 nan 8.270 nan 0.000 0.437 273 T N 1.886 116.409 114.554 -0.051 0.000 2.788 273 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 273 T C 1.751 176.427 174.700 -0.040 0.000 1.044 273 T CA 0.930 63.007 62.100 -0.038 0.000 1.139 273 T CB -0.107 68.742 68.868 -0.033 0.000 0.867 273 T HN 0.171 nan 8.240 nan 0.000 0.454 274 L N 1.001 122.177 121.223 -0.078 0.000 2.633 274 L HA 0.016 4.355 4.340 -0.000 0.000 0.235 274 L C 2.283 179.149 176.870 -0.008 0.000 1.163 274 L CA 0.456 55.261 54.840 -0.057 0.000 0.859 274 L CB -0.368 41.599 42.059 -0.154 0.000 0.973 274 L HN 0.201 nan 8.230 nan 0.000 0.451 275 S N -1.136 114.557 115.700 -0.013 0.000 2.528 275 S HA -0.026 4.444 4.470 -0.000 0.000 0.219 275 S C 1.824 176.426 174.600 0.004 0.000 0.985 275 S CA 0.925 59.130 58.200 0.007 0.000 0.914 275 S CB 0.226 63.430 63.200 0.007 0.000 0.776 275 S HN 0.613 nan 8.310 nan 0.000 0.526 276 S N -0.020 115.680 115.700 0.000 0.000 2.628 276 S HA 0.237 4.706 4.470 -0.000 0.000 0.246 276 S C 0.498 175.100 174.600 0.004 0.000 1.062 276 S CA -0.214 57.986 58.200 0.001 0.000 1.028 276 S CB 0.314 63.513 63.200 -0.002 0.000 0.985 276 S HN 0.316 nan 8.310 nan 0.000 0.551 277 S N 1.232 116.935 115.700 0.005 0.000 2.568 277 S HA 0.531 5.001 4.470 -0.000 0.000 0.293 277 S C 0.645 175.255 174.600 0.017 0.000 1.089 277 S CA 0.062 58.268 58.200 0.009 0.000 0.945 277 S CB 1.344 64.547 63.200 0.005 0.000 1.077 277 S HN 0.314 nan 8.310 nan 0.000 0.485 278 T N -1.327 113.240 114.554 0.022 0.000 3.118 278 T HA 0.122 4.472 4.350 -0.000 0.000 0.260 278 T C 0.506 175.229 174.700 0.039 0.000 1.139 278 T CA 0.407 62.527 62.100 0.033 0.000 1.085 278 T CB -0.595 68.291 68.868 0.029 0.000 0.934 278 T HN 0.837 nan 8.240 nan 0.000 0.518 279 Q N 0.181 120.000 119.800 0.031 0.000 2.462 279 Q HA 0.763 5.103 4.340 -0.000 0.000 0.285 279 Q C -1.866 174.149 176.000 0.025 0.000 1.035 279 Q CA -1.316 54.509 55.803 0.037 0.000 0.799 279 Q CB 1.789 30.550 28.738 0.038 0.000 1.452 279 Q HN 0.235 nan 8.270 nan 0.000 0.404 280 A N 0.717 123.557 122.820 0.033 0.000 2.549 280 A HA 0.749 5.069 4.320 -0.000 0.000 0.297 280 A C -1.087 176.512 177.584 0.024 0.000 1.061 280 A CA -0.562 51.485 52.037 0.017 0.000 0.690 280 A CB 1.938 20.937 19.000 -0.001 0.000 1.287 280 A HN 0.618 nan 8.150 nan 0.000 0.402 281 S N 0.201 115.896 115.700 -0.008 0.000 2.565 281 S HA 0.686 5.155 4.470 -0.000 0.000 0.290 281 S C -0.798 173.742 174.600 -0.100 0.000 1.150 281 S CA -0.378 57.797 58.200 -0.040 0.000 1.058 281 S CB 1.290 64.468 63.200 -0.037 0.000 1.032 281 S HN 0.701 nan 8.310 nan 0.000 0.510 282 L N 2.772 123.880 121.223 -0.192 0.000 2.342 282 L HA 0.442 4.781 4.340 -0.000 0.000 0.276 282 L C -0.998 175.624 176.870 -0.413 0.000 0.997 282 L CA 0.026 54.691 54.840 -0.292 0.000 0.838 282 L CB 0.990 42.766 42.059 -0.471 0.000 1.224 282 L HN 0.662 nan 8.230 nan 0.000 0.416 283 E N 6.812 126.740 120.200 -0.453 0.000 2.267 283 E HA 0.425 4.775 4.350 -0.000 0.000 0.248 283 E C -1.135 175.093 176.600 -0.621 0.000 0.899 283 E CA -0.256 55.607 56.400 -0.896 0.000 0.764 283 E CB 1.776 30.852 29.700 -1.040 0.000 1.227 283 E HN 0.457 nan 8.360 nan 0.000 0.421 284 I N 2.291 122.616 120.570 -0.409 0.000 2.389 284 I HA 0.238 4.407 4.170 -0.000 0.000 0.288 284 I C -0.261 175.898 176.117 0.071 0.000 0.999 284 I CA -0.911 60.333 61.300 -0.094 0.000 1.129 284 I CB 1.461 39.490 38.000 0.049 0.000 1.288 284 I HN 0.278 nan 8.210 nan 0.000 0.444 285 D N 5.001 125.460 120.400 0.098 0.000 2.264 285 D HA 0.134 4.773 4.640 -0.000 0.000 0.250 285 D C 0.236 176.616 176.300 0.134 0.000 1.113 285 D CA 0.218 54.329 54.000 0.185 0.000 0.871 285 D CB 1.491 42.383 40.800 0.154 0.000 1.167 285 D HN 0.548 nan 8.370 nan 0.000 0.447 286 S N 1.029 116.819 115.700 0.151 0.000 3.608 286 S HA -0.213 4.257 4.470 -0.000 0.000 0.382 286 S C 1.076 175.733 174.600 0.096 0.000 0.945 286 S CA -0.123 58.142 58.200 0.109 0.000 1.256 286 S CB -0.915 62.321 63.200 0.061 0.000 0.913 286 S HN 0.515 nan 8.310 nan 0.000 0.518 287 L N 0.307 121.617 121.223 0.146 0.000 2.005 287 L HA 0.401 4.741 4.340 -0.000 0.000 0.207 287 L C 0.451 177.362 176.870 0.068 0.000 1.072 287 L CA 2.055 56.943 54.840 0.079 0.000 0.744 287 L CB -0.024 42.071 42.059 0.060 0.000 0.895 287 L HN 0.547 nan 8.230 nan 0.000 0.433 288 F N 0.114 120.007 119.950 -0.096 0.000 2.556 288 F HA 0.342 4.868 4.527 -0.001 0.000 0.314 288 F C 0.226 176.046 175.800 0.034 0.000 1.106 288 F CA -1.100 56.829 58.000 -0.117 0.000 0.911 288 F CB 1.005 39.787 39.000 -0.362 0.000 1.190 288 F HN 0.201 nan 8.300 nan 0.000 0.448 289 E N 3.768 123.724 120.200 -0.405 0.000 2.149 289 E HA -0.248 4.102 4.350 -0.000 0.000 0.191 289 E C 1.166 177.754 176.600 -0.021 0.000 1.384 289 E CA 0.857 57.129 56.400 -0.214 0.000 0.698 289 E CB -1.229 28.391 29.700 -0.134 0.000 1.086 289 E HN 1.191 nan 8.360 nan 0.000 0.338 290 G N -0.000 108.791 108.800 -0.014 0.000 2.238 290 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.270 290 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.270 290 G C 0.426 175.374 174.900 0.080 0.000 0.977 290 G CA 0.611 45.730 45.100 0.031 0.000 0.639 290 G HN 0.498 nan 8.290 nan 0.000 0.544 291 I N 2.027 122.674 120.570 0.129 0.000 2.396 291 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 291 I C 0.244 176.481 176.117 0.199 0.000 1.056 291 I CA -0.747 60.636 61.300 0.139 0.000 1.365 291 I CB 0.541 38.621 38.000 0.135 0.000 1.407 291 I HN 0.000 nan 8.210 nan 0.000 0.509 292 D N 5.434 125.941 120.400 0.178 0.000 2.371 292 D HA 0.218 4.857 4.640 -0.000 0.000 0.242 292 D C -0.698 175.849 176.300 0.412 0.000 1.218 292 D CA 0.457 54.632 54.000 0.292 0.000 0.945 292 D CB 0.667 41.631 40.800 0.274 0.000 1.137 292 D HN 0.325 nan 8.370 nan 0.000 0.464 293 F N 1.454 121.585 119.950 0.302 0.000 3.090 293 F HA 0.265 4.792 4.527 -0.000 0.000 0.381 293 F C -1.920 173.997 175.800 0.195 0.000 1.231 293 F CA -0.705 57.444 58.000 0.249 0.000 1.177 293 F CB 0.322 39.468 39.000 0.244 0.000 1.598 293 F HN 0.136 nan 8.300 nan 0.000 0.589 294 Y N 3.242 123.363 120.300 -0.299 0.000 2.334 294 Y HA 0.625 5.174 4.550 -0.001 0.000 0.336 294 Y C 0.569 176.200 175.900 -0.449 0.000 0.960 294 Y CA -0.650 57.262 58.100 -0.314 0.000 1.164 294 Y CB 1.779 40.157 38.460 -0.136 0.000 1.155 294 Y HN 0.537 nan 8.280 nan 0.000 0.478 295 T N 0.889 115.194 114.554 -0.415 0.000 2.647 295 T HA 0.743 5.093 4.350 -0.000 0.000 0.295 295 T C -1.256 173.366 174.700 -0.130 0.000 1.126 295 T CA -0.518 61.402 62.100 -0.301 0.000 1.040 295 T CB 1.642 70.233 68.868 -0.462 0.000 1.472 295 T HN 0.456 nan 8.240 nan 0.000 0.500 296 S N -0.084 115.633 115.700 0.028 0.000 2.618 296 S HA 0.864 5.334 4.470 -0.000 0.000 0.277 296 S C -1.847 172.894 174.600 0.235 0.000 1.138 296 S CA -0.703 57.556 58.200 0.098 0.000 0.844 296 S CB 1.253 64.491 63.200 0.064 0.000 1.127 296 S HN 0.785 nan 8.310 nan 0.000 0.474 297 I N 2.343 123.037 120.570 0.206 0.000 2.743 297 I HA 0.440 4.609 4.170 -0.000 0.000 0.292 297 I C -0.368 175.825 176.117 0.127 0.000 1.343 297 I CA -0.353 61.073 61.300 0.210 0.000 1.038 297 I CB 2.160 40.343 38.000 0.304 0.000 1.311 297 I HN 0.839 nan 8.210 nan 0.000 0.426 298 T N 2.843 117.458 114.554 0.102 0.000 2.874 298 T HA 0.331 4.680 4.350 -0.000 0.000 0.281 298 T C 1.058 175.824 174.700 0.111 0.000 0.994 298 T CA -0.422 61.728 62.100 0.084 0.000 1.015 298 T CB 1.680 70.587 68.868 0.065 0.000 1.028 298 T HN 0.838 nan 8.240 nan 0.000 0.523 299 R N 0.703 121.268 120.500 0.109 0.000 2.073 299 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 299 R C 2.482 178.888 176.300 0.176 0.000 1.134 299 R CA 1.531 57.733 56.100 0.169 0.000 0.952 299 R CB -1.058 29.315 30.300 0.120 0.000 0.850 299 R HN 0.827 nan 8.270 nan 0.000 0.433 300 A N 1.132 124.008 122.820 0.093 0.000 1.908 300 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 300 A C 2.195 179.790 177.584 0.019 0.000 1.181 300 A CA 1.713 53.779 52.037 0.049 0.000 0.627 300 A CB -0.571 18.446 19.000 0.028 0.000 0.818 300 A HN 0.343 nan 8.150 nan 0.000 0.445 301 R N -0.960 119.554 120.500 0.024 0.000 2.081 301 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 301 R C 1.779 178.040 176.300 -0.066 0.000 1.131 301 R CA 1.956 58.032 56.100 -0.039 0.000 0.960 301 R CB -0.957 29.318 30.300 -0.043 0.000 0.856 301 R HN 0.523 nan 8.270 nan 0.000 0.436 302 F N 1.577 121.460 119.950 -0.112 0.000 2.134 302 F HA -0.113 4.413 4.527 -0.000 0.000 0.299 302 F C 1.589 177.335 175.800 -0.090 0.000 1.097 302 F CA 1.926 59.864 58.000 -0.104 0.000 1.264 302 F CB -0.348 38.645 39.000 -0.011 0.000 1.001 302 F HN 0.148 nan 8.300 nan 0.000 0.479 303 E N -0.273 119.787 120.200 -0.233 0.000 2.077 303 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 303 E C 2.030 178.427 176.600 -0.339 0.000 0.989 303 E CA 1.381 57.627 56.400 -0.256 0.000 0.800 303 E CB -0.331 29.366 29.700 -0.005 0.000 0.746 303 E HN 0.409 nan 8.360 nan 0.000 0.452 304 E N 1.438 121.499 120.200 -0.231 0.000 2.077 304 E HA -0.144 4.205 4.350 -0.000 0.000 0.193 304 E C 1.947 178.377 176.600 -0.284 0.000 0.989 304 E CA 0.935 57.209 56.400 -0.210 0.000 0.800 304 E CB -0.255 29.365 29.700 -0.134 0.000 0.746 304 E HN 0.221 nan 8.360 nan 0.000 0.452 305 L N -0.616 120.408 121.223 -0.332 0.000 2.191 305 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 305 L C 1.652 178.271 176.870 -0.419 0.000 1.103 305 L CA 0.918 55.566 54.840 -0.319 0.000 0.769 305 L CB -0.084 41.803 42.059 -0.287 0.000 0.908 305 L HN 0.292 nan 8.230 nan 0.000 0.438 306 C N -1.504 117.357 119.300 -0.731 0.000 3.104 306 C HA 0.102 4.562 4.460 -0.000 0.000 0.284 306 C C 2.654 176.953 174.990 -1.152 0.000 1.326 306 C CA -0.026 58.365 59.018 -1.045 0.000 1.725 306 C CB -0.741 25.925 27.740 -1.791 0.000 2.156 306 C HN 0.606 nan 8.230 nan 0.000 0.638 307 S N 3.233 118.522 115.700 -0.685 0.000 2.368 307 S HA -0.296 4.173 4.470 -0.000 0.000 0.226 307 S C 1.609 176.050 174.600 -0.265 0.000 1.044 307 S CA 2.470 60.437 58.200 -0.388 0.000 1.062 307 S CB -0.576 62.497 63.200 -0.211 0.000 0.931 307 S HN 0.759 nan 8.310 nan 0.000 0.440 308 D N 2.322 122.584 120.400 -0.229 0.000 2.117 308 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 308 D C 2.176 178.410 176.300 -0.110 0.000 0.987 308 D CA 1.226 55.148 54.000 -0.130 0.000 0.829 308 D CB -0.793 39.947 40.800 -0.100 0.000 0.961 308 D HN 0.517 nan 8.370 nan 0.000 0.460 309 L N -0.746 120.370 121.223 -0.178 0.000 2.017 309 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 309 L C 2.781 179.686 176.870 0.059 0.000 1.073 309 L CA 1.005 55.817 54.840 -0.047 0.000 0.745 309 L CB -0.513 41.554 42.059 0.013 0.000 0.894 309 L HN -0.090 nan 8.230 nan 0.000 0.432 310 F N 0.364 120.218 119.950 -0.159 0.000 2.102 310 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 310 F C 2.757 178.488 175.800 -0.115 0.000 1.105 310 F CA 1.060 58.949 58.000 -0.185 0.000 1.239 310 F CB -1.027 37.818 39.000 -0.257 0.000 0.991 310 F HN -0.021 nan 8.300 nan 0.000 0.474 311 R N 0.296 120.853 120.500 0.095 0.000 2.152 311 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 311 R C 2.267 178.577 176.300 0.016 0.000 1.117 311 R CA 1.410 57.529 56.100 0.033 0.000 0.981 311 R CB -0.641 29.663 30.300 0.006 0.000 0.870 311 R HN 0.388 nan 8.270 nan 0.000 0.451 312 S N 0.101 115.813 115.700 0.020 0.000 2.474 312 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 312 S C 1.946 176.565 174.600 0.031 0.000 0.997 312 S CA 1.384 59.598 58.200 0.025 0.000 0.949 312 S CB -0.375 62.843 63.200 0.031 0.000 0.766 312 S HN 0.410 nan 8.310 nan 0.000 0.517 313 T N 0.315 114.855 114.554 -0.023 0.000 3.007 313 T HA 0.180 4.530 4.350 -0.000 0.000 0.270 313 T C 1.578 176.393 174.700 0.191 0.000 1.107 313 T CA 0.572 62.614 62.100 -0.097 0.000 1.118 313 T CB -0.638 68.065 68.868 -0.274 0.000 0.889 313 T HN 0.424 nan 8.240 nan 0.000 0.506 314 L N 0.268 121.514 121.223 0.038 0.000 2.341 314 L HA 0.161 4.501 4.340 -0.000 0.000 0.214 314 L C 2.861 179.671 176.870 -0.100 0.000 1.115 314 L CA 0.869 55.624 54.840 -0.142 0.000 0.820 314 L CB -0.378 41.493 42.059 -0.314 0.000 0.944 314 L HN 0.271 nan 8.230 nan 0.000 0.452 315 E N 1.261 121.473 120.200 0.019 0.000 2.047 315 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 315 E C -0.615 176.030 176.600 0.075 0.000 0.987 315 E CA 1.435 57.858 56.400 0.039 0.000 0.799 315 E CB -1.001 28.731 29.700 0.054 0.000 0.752 315 E HN 0.191 nan 8.360 nan 0.000 0.449 316 P HA -0.096 nan 4.420 nan 0.000 0.220 316 P C 1.349 178.704 177.300 0.092 0.000 1.148 316 P CA 0.934 64.101 63.100 0.112 0.000 0.803 316 P CB 0.106 31.890 31.700 0.140 0.000 0.782 317 V N 0.379 120.376 119.914 0.139 0.000 2.295 317 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 317 V C 2.192 178.340 176.094 0.091 0.000 1.049 317 V CA 1.911 64.289 62.300 0.131 0.000 1.024 317 V CB -1.126 30.720 31.823 0.039 0.000 0.648 317 V HN 0.213 nan 8.190 nan 0.000 0.447 318 E N -0.106 120.113 120.200 0.031 0.000 2.150 318 E HA -0.236 4.113 4.350 -0.000 0.000 0.193 318 E C 2.238 178.890 176.600 0.087 0.000 0.985 318 E CA 1.061 57.520 56.400 0.100 0.000 0.814 318 E CB -0.133 29.623 29.700 0.094 0.000 0.752 318 E HN 0.544 nan 8.360 nan 0.000 0.466 319 K N 1.140 121.579 120.400 0.065 0.000 2.057 319 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 319 K C 2.172 178.806 176.600 0.057 0.000 1.050 319 K CA 1.129 57.448 56.287 0.053 0.000 0.935 319 K CB -0.079 32.445 32.500 0.039 0.000 0.715 319 K HN 0.069 nan 8.250 nan 0.000 0.439 320 A N 1.419 124.279 122.820 0.066 0.000 1.902 320 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 320 A C 2.121 179.759 177.584 0.089 0.000 1.181 320 A CA 1.189 53.268 52.037 0.070 0.000 0.623 320 A CB -0.596 18.450 19.000 0.076 0.000 0.818 320 A HN 0.328 nan 8.150 nan 0.000 0.443 321 L N -1.351 119.941 121.223 0.115 0.000 2.083 321 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 321 L C 2.884 179.803 176.870 0.083 0.000 1.083 321 L CA 1.578 56.490 54.840 0.120 0.000 0.752 321 L CB -0.390 41.760 42.059 0.151 0.000 0.899 321 L HN 0.341 nan 8.230 nan 0.000 0.433 322 R N -0.051 120.492 120.500 0.072 0.000 2.062 322 R HA -0.139 4.201 4.340 -0.000 0.000 0.231 322 R C 2.009 178.337 176.300 0.046 0.000 1.136 322 R CA 1.646 57.777 56.100 0.053 0.000 0.948 322 R CB -0.299 30.029 30.300 0.047 0.000 0.845 322 R HN 0.343 nan 8.270 nan 0.000 0.430 323 D N 0.179 120.606 120.400 0.046 0.000 2.182 323 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 323 D C 1.264 177.589 176.300 0.042 0.000 0.986 323 D CA 1.475 55.499 54.000 0.040 0.000 0.847 323 D CB -0.041 40.781 40.800 0.038 0.000 0.942 323 D HN 0.313 nan 8.370 nan 0.000 0.467 324 A N 0.316 123.167 122.820 0.051 0.000 2.275 324 A HA -0.005 4.315 4.320 -0.000 0.000 0.212 324 A C 0.569 178.181 177.584 0.048 0.000 1.201 324 A CA -0.083 51.985 52.037 0.052 0.000 0.843 324 A CB -0.008 19.030 19.000 0.064 0.000 0.873 324 A HN -0.041 nan 8.150 nan 0.000 0.492 325 K N -0.725 119.701 120.400 0.045 0.000 3.278 325 K HA -0.170 4.149 4.320 -0.000 0.000 0.270 325 K C -0.917 175.706 176.600 0.040 0.000 0.955 325 K CA 0.812 57.121 56.287 0.038 0.000 0.723 325 K CB -1.880 30.639 32.500 0.030 0.000 1.382 325 K HN 0.561 nan 8.250 nan 0.000 0.461 326 L N -0.039 121.214 121.223 0.049 0.000 2.401 326 L HA 0.334 4.673 4.340 -0.000 0.000 0.266 326 L C 0.109 177.008 176.870 0.049 0.000 0.991 326 L CA -1.068 53.802 54.840 0.050 0.000 0.818 326 L CB 2.096 44.194 42.059 0.066 0.000 1.321 326 L HN 0.044 nan 8.230 nan 0.000 0.413 327 D N 0.706 121.123 120.400 0.027 0.000 2.304 327 D HA 0.115 4.754 4.640 -0.000 0.000 0.247 327 D C 1.069 177.387 176.300 0.030 0.000 1.089 327 D CA -0.371 53.634 54.000 0.009 0.000 0.910 327 D CB 1.224 42.013 40.800 -0.019 0.000 1.199 327 D HN 0.527 nan 8.370 nan 0.000 0.426 328 K N 2.003 122.405 120.400 0.003 0.000 2.218 328 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 328 K C 1.465 178.139 176.600 0.123 0.000 1.046 328 K CA 1.341 57.671 56.287 0.072 0.000 0.933 328 K CB -0.205 32.123 32.500 -0.286 0.000 0.728 328 K HN 0.284 nan 8.250 nan 0.000 0.454 329 A N 1.418 124.241 122.820 0.005 0.000 2.119 329 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 329 A C 1.802 179.351 177.584 -0.058 0.000 1.153 329 A CA 0.809 52.836 52.037 -0.016 0.000 0.692 329 A CB -0.251 18.719 19.000 -0.050 0.000 0.799 329 A HN 0.459 nan 8.150 nan 0.000 0.458 330 Q N -0.414 119.356 119.800 -0.050 0.000 2.444 330 Q HA 0.100 4.439 4.340 -0.000 0.000 0.206 330 Q C -0.394 175.497 176.000 -0.182 0.000 0.948 330 Q CA -0.054 55.674 55.803 -0.125 0.000 0.946 330 Q CB 0.116 28.828 28.738 -0.044 0.000 1.027 330 Q HN 0.450 nan 8.270 nan 0.000 0.513 331 I N 1.074 121.606 120.570 -0.064 0.000 2.379 331 I HA 0.003 4.173 4.170 -0.000 0.000 0.290 331 I C 0.726 176.766 176.117 -0.128 0.000 1.063 331 I CA 0.302 61.584 61.300 -0.031 0.000 1.351 331 I CB 0.667 38.693 38.000 0.042 0.000 1.410 331 I HN 0.139 nan 8.210 nan 0.000 0.505 332 H N 3.197 122.248 119.070 -0.031 0.000 2.403 332 H HA 0.108 4.664 4.556 -0.000 0.000 0.298 332 H C -0.195 175.086 175.328 -0.078 0.000 1.059 332 H CA 0.926 56.947 56.048 -0.046 0.000 1.363 332 H CB 0.297 30.034 29.762 -0.041 0.000 1.410 332 H HN 0.479 nan 8.280 nan 0.000 0.528 333 D N 0.604 121.022 120.400 0.030 0.000 2.549 333 D HA 0.181 4.821 4.640 -0.000 0.000 0.251 333 D C -1.033 175.176 176.300 -0.152 0.000 1.153 333 D CA -0.571 53.387 54.000 -0.070 0.000 0.861 333 D CB 2.693 43.461 40.800 -0.054 0.000 1.207 333 D HN -0.019 nan 8.370 nan 0.000 0.543 334 L N 3.116 124.195 121.223 -0.241 0.000 2.257 334 L HA 0.339 4.679 4.340 -0.000 0.000 0.290 334 L C -1.149 175.557 176.870 -0.274 0.000 1.044 334 L CA -0.463 54.179 54.840 -0.330 0.000 0.810 334 L CB 1.341 43.105 42.059 -0.490 0.000 1.193 334 L HN 0.094 nan 8.230 nan 0.000 0.425 335 V N 6.761 126.558 119.914 -0.195 0.000 2.378 335 V HA 0.396 4.516 4.120 -0.000 0.000 0.288 335 V C -0.438 175.641 176.094 -0.025 0.000 1.016 335 V CA -0.542 61.639 62.300 -0.198 0.000 0.840 335 V CB 1.460 33.197 31.823 -0.143 0.000 0.994 335 V HN 0.483 nan 8.190 nan 0.000 0.431 336 L N 6.960 128.170 121.223 -0.021 0.000 2.265 336 L HA 0.716 5.056 4.340 -0.000 0.000 0.289 336 L C -0.027 176.941 176.870 0.163 0.000 1.033 336 L CA 0.007 54.924 54.840 0.129 0.000 0.814 336 L CB 1.609 43.708 42.059 0.066 0.000 1.203 336 L HN 0.615 nan 8.230 nan 0.000 0.423 337 V N 0.143 120.180 119.914 0.206 0.000 3.102 337 V HA 1.108 5.228 4.120 -0.000 0.000 0.312 337 V C 0.006 176.193 176.094 0.156 0.000 1.135 337 V CA -0.425 61.976 62.300 0.167 0.000 1.022 337 V CB 1.577 33.489 31.823 0.149 0.000 1.056 337 V HN 1.039 nan 8.190 nan 0.000 0.436 338 G N 0.787 109.655 108.800 0.113 0.000 2.906 338 G HA2 0.353 4.313 3.960 -0.000 0.000 0.686 338 G HA3 0.353 4.313 3.960 -0.000 0.000 0.686 338 G C 0.514 175.469 174.900 0.092 0.000 1.170 338 G CA -0.205 44.957 45.100 0.102 0.000 0.775 338 G HN 1.946 nan 8.290 nan 0.000 0.630 339 G N 0.227 109.057 108.800 0.051 0.000 2.475 339 G HA2 -0.037 3.922 3.960 -0.000 0.000 0.220 339 G HA3 -0.037 3.922 3.960 -0.000 0.000 0.220 339 G C 1.953 176.900 174.900 0.079 0.000 1.125 339 G CA 2.064 47.177 45.100 0.022 0.000 0.755 339 G HN 1.355 nan 8.290 nan 0.000 0.565 340 S N 0.166 115.950 115.700 0.140 0.000 2.522 340 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 340 S C 2.429 177.140 174.600 0.186 0.000 0.986 340 S CA 1.352 59.682 58.200 0.216 0.000 0.929 340 S CB -0.168 63.226 63.200 0.323 0.000 0.769 340 S HN 0.699 nan 8.310 nan 0.000 0.529 341 T N -0.201 114.457 114.554 0.172 0.000 3.160 341 T HA 0.142 4.492 4.350 -0.000 0.000 0.257 341 T C 1.352 176.090 174.700 0.064 0.000 1.147 341 T CA 0.228 62.421 62.100 0.155 0.000 1.064 341 T CB -0.199 68.799 68.868 0.216 0.000 0.949 341 T HN 0.243 nan 8.240 nan 0.000 0.526 342 R N 0.258 120.792 120.500 0.058 0.000 2.236 342 R HA 0.292 4.632 4.340 -0.000 0.000 0.208 342 R C 0.425 176.728 176.300 0.005 0.000 1.036 342 R CA 0.146 56.262 56.100 0.027 0.000 1.001 342 R CB -0.234 30.083 30.300 0.028 0.000 0.896 342 R HN 0.464 nan 8.270 nan 0.000 0.464 343 I N 2.910 123.475 120.570 -0.008 0.000 2.576 343 I HA -0.024 4.146 4.170 -0.000 0.000 0.288 343 I C -1.537 174.509 176.117 -0.119 0.000 1.126 343 I CA -1.352 59.910 61.300 -0.063 0.000 1.362 343 I CB 0.848 38.741 38.000 -0.178 0.000 1.419 343 I HN -0.156 nan 8.210 nan 0.000 0.533 344 P HA -0.260 nan 4.420 nan 0.000 0.217 344 P C 1.567 178.794 177.300 -0.121 0.000 1.158 344 P CA 1.294 64.353 63.100 -0.068 0.000 0.887 344 P CB 0.198 31.882 31.700 -0.026 0.000 0.792 345 K N -0.206 120.088 120.400 -0.177 0.000 2.032 345 K HA -0.109 4.210 4.320 -0.000 0.000 0.209 345 K C 1.873 178.276 176.600 -0.329 0.000 1.048 345 K CA 1.388 57.533 56.287 -0.235 0.000 0.927 345 K CB -1.277 31.057 32.500 -0.278 0.000 0.712 345 K HN -0.099 nan 8.250 nan 0.000 0.441 346 V N 1.196 120.813 119.914 -0.496 0.000 2.332 346 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 346 V C 2.340 178.284 176.094 -0.251 0.000 1.055 346 V CA 2.054 64.114 62.300 -0.401 0.000 1.038 346 V CB -0.516 31.102 31.823 -0.342 0.000 0.651 346 V HN 0.436 nan 8.190 nan 0.000 0.450 347 Q N -0.316 119.370 119.800 -0.190 0.000 2.084 347 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 347 Q C 2.398 178.330 176.000 -0.114 0.000 0.978 347 Q CA 1.754 57.470 55.803 -0.144 0.000 0.844 347 Q CB -0.232 28.449 28.738 -0.094 0.000 0.898 347 Q HN 0.584 nan 8.270 nan 0.000 0.426 348 K N 0.961 121.302 120.400 -0.099 0.000 2.057 348 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 348 K C 2.007 178.581 176.600 -0.042 0.000 1.050 348 K CA 0.761 57.013 56.287 -0.058 0.000 0.935 348 K CB -0.013 32.458 32.500 -0.049 0.000 0.715 348 K HN 0.145 nan 8.250 nan 0.000 0.439 349 L N 0.802 121.983 121.223 -0.070 0.000 2.083 349 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 349 L C 2.430 179.293 176.870 -0.012 0.000 1.083 349 L CA 0.562 55.378 54.840 -0.041 0.000 0.752 349 L CB -0.330 41.688 42.059 -0.068 0.000 0.899 349 L HN 0.220 nan 8.230 nan 0.000 0.433 350 L N -0.358 120.820 121.223 -0.075 0.000 2.072 350 L HA -0.208 4.132 4.340 -0.000 0.000 0.205 350 L C 2.600 179.588 176.870 0.197 0.000 1.079 350 L CA 1.641 56.481 54.840 0.000 0.000 0.752 350 L CB -0.596 41.314 42.059 -0.248 0.000 0.906 350 L HN 0.283 nan 8.230 nan 0.000 0.436 351 Q N -0.761 119.086 119.800 0.078 0.000 2.020 351 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 351 Q C 1.722 177.785 176.000 0.106 0.000 0.982 351 Q CA 2.178 58.035 55.803 0.089 0.000 0.838 351 Q CB -0.082 28.666 28.738 0.017 0.000 0.899 351 Q HN 0.448 nan 8.270 nan 0.000 0.423 352 D N -0.147 120.296 120.400 0.072 0.000 2.123 352 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 352 D C 1.532 177.864 176.300 0.053 0.000 0.992 352 D CA 1.011 55.041 54.000 0.049 0.000 0.833 352 D CB -0.399 40.423 40.800 0.037 0.000 0.954 352 D HN 0.295 nan 8.370 nan 0.000 0.455 353 F N 0.506 120.416 119.950 -0.066 0.000 2.075 353 F HA -0.107 4.419 4.527 -0.001 0.000 0.297 353 F C 0.980 176.639 175.800 -0.235 0.000 1.113 353 F CA 0.965 58.861 58.000 -0.174 0.000 1.218 353 F CB -0.280 38.569 39.000 -0.251 0.000 0.984 353 F HN -0.206 nan 8.300 nan 0.000 0.472 354 F N 2.710 122.690 119.950 0.049 0.000 2.659 354 F HA 0.167 4.694 4.527 -0.000 0.000 0.360 354 F C 0.464 176.210 175.800 -0.090 0.000 1.218 354 F CA -0.283 57.685 58.000 -0.054 0.000 1.317 354 F CB -1.646 37.383 39.000 0.048 0.000 1.697 354 F HN 0.080 nan 8.300 nan 0.000 0.637 355 N N 0.189 118.861 118.700 -0.045 0.000 2.701 355 N HA -0.251 4.489 4.740 -0.000 0.000 0.250 355 N C 1.229 176.740 175.510 0.002 0.000 1.046 355 N CA 0.753 53.780 53.050 -0.038 0.000 0.733 355 N CB -1.434 37.036 38.487 -0.030 0.000 0.973 355 N HN 0.776 nan 8.380 nan 0.000 0.541 356 G N -0.419 108.392 108.800 0.020 0.000 2.296 356 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.282 356 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.282 356 G C 0.406 175.316 174.900 0.017 0.000 1.014 356 G CA 0.854 45.965 45.100 0.018 0.000 0.812 356 G HN 1.000 nan 8.290 nan 0.000 0.508 357 R N -0.448 120.071 120.500 0.033 0.000 2.801 357 R HA 0.418 4.758 4.340 -0.000 0.000 0.273 357 R C -0.490 175.804 176.300 -0.010 0.000 1.080 357 R CA -0.177 55.927 56.100 0.008 0.000 1.197 357 R CB 0.684 30.987 30.300 0.005 0.000 1.109 357 R HN 0.103 nan 8.270 nan 0.000 0.535 358 D N 1.101 121.486 120.400 -0.025 0.000 2.304 358 D HA 0.185 4.825 4.640 -0.000 0.000 0.247 358 D C -0.021 176.246 176.300 -0.056 0.000 1.089 358 D CA -0.128 53.852 54.000 -0.033 0.000 0.910 358 D CB 1.023 41.806 40.800 -0.029 0.000 1.199 358 D HN 0.322 nan 8.370 nan 0.000 0.426 359 L N 1.777 122.965 121.223 -0.058 0.000 2.343 359 L HA 0.237 4.577 4.340 -0.000 0.000 0.275 359 L C 0.595 177.417 176.870 -0.081 0.000 1.056 359 L CA -0.804 53.985 54.840 -0.085 0.000 0.804 359 L CB 0.731 42.745 42.059 -0.075 0.000 1.203 359 L HN 0.194 nan 8.230 nan 0.000 0.440 360 N N 1.309 119.936 118.700 -0.122 0.000 2.406 360 N HA 0.105 4.844 4.740 -0.000 0.000 0.251 360 N C -0.375 175.107 175.510 -0.048 0.000 1.069 360 N CA -0.113 52.870 53.050 -0.112 0.000 0.947 360 N CB 0.551 38.893 38.487 -0.241 0.000 1.111 360 N HN 0.305 nan 8.380 nan 0.000 0.497 361 K N 1.053 121.456 120.400 0.004 0.000 2.965 361 K HA 0.179 4.499 4.320 -0.000 0.000 0.216 361 K C 0.665 177.305 176.600 0.066 0.000 1.164 361 K CA -0.160 56.149 56.287 0.036 0.000 1.153 361 K CB -0.074 32.434 32.500 0.014 0.000 1.045 361 K HN 0.576 nan 8.250 nan 0.000 0.460 362 S N -1.388 114.390 115.700 0.131 0.000 2.486 362 S HA 0.260 4.730 4.470 -0.000 0.000 0.220 362 S C 0.715 175.338 174.600 0.039 0.000 1.011 362 S CA -0.036 58.228 58.200 0.107 0.000 0.921 362 S CB 0.141 63.424 63.200 0.139 0.000 0.785 362 S HN 0.150 nan 8.310 nan 0.000 0.517 363 I N 1.852 122.467 120.570 0.076 0.000 2.689 363 I HA 0.336 4.505 4.170 -0.000 0.000 0.299 363 I C -0.703 175.396 176.117 -0.030 0.000 1.059 363 I CA -0.942 60.264 61.300 -0.156 0.000 1.055 363 I CB 1.754 39.342 38.000 -0.687 0.000 1.243 363 I HN 0.048 nan 8.210 nan 0.000 0.425 364 N N 7.005 125.670 118.700 -0.059 0.000 2.452 364 N HA 0.077 4.816 4.740 -0.000 0.000 0.266 364 N C -1.555 173.959 175.510 0.008 0.000 1.209 364 N CA -1.272 51.773 53.050 -0.009 0.000 0.929 364 N CB 1.372 39.853 38.487 -0.010 0.000 1.063 364 N HN 0.364 nan 8.380 nan 0.000 0.472 365 P HA -0.159 nan 4.420 nan 0.000 0.217 365 P C 0.073 177.402 177.300 0.048 0.000 1.148 365 P CA 1.418 64.561 63.100 0.072 0.000 0.828 365 P CB 0.206 31.954 31.700 0.080 0.000 0.783 366 D N -1.531 118.878 120.400 0.015 0.000 2.349 366 D HA 0.008 4.648 4.640 -0.000 0.000 0.214 366 D C 1.367 177.665 176.300 -0.003 0.000 1.063 366 D CA 0.169 54.166 54.000 -0.006 0.000 0.847 366 D CB -0.297 40.466 40.800 -0.060 0.000 0.933 366 D HN 0.240 nan 8.370 nan 0.000 0.513 367 E N -0.328 119.876 120.200 0.007 0.000 2.514 367 E HA 0.292 4.641 4.350 -0.000 0.000 0.215 367 E C 1.820 178.444 176.600 0.041 0.000 0.946 367 E CA 0.200 56.614 56.400 0.023 0.000 1.038 367 E CB 0.469 30.186 29.700 0.027 0.000 1.069 367 E HN 0.260 nan 8.360 nan 0.000 0.503 368 A N 1.085 123.906 122.820 0.002 0.000 1.892 368 A HA -0.191 4.128 4.320 -0.000 0.000 0.218 368 A C 2.352 179.952 177.584 0.026 0.000 1.188 368 A CA 1.453 53.465 52.037 -0.041 0.000 0.631 368 A CB -0.724 18.265 19.000 -0.018 0.000 0.822 368 A HN 0.121 nan 8.150 nan 0.000 0.447 369 V N -0.405 119.530 119.914 0.035 0.000 2.343 369 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 369 V C 3.010 179.123 176.094 0.033 0.000 1.051 369 V CA 1.934 64.250 62.300 0.026 0.000 1.036 369 V CB -1.163 30.664 31.823 0.006 0.000 0.654 369 V HN 0.634 nan 8.190 nan 0.000 0.451 370 A N -1.210 121.635 122.820 0.041 0.000 1.969 370 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 370 A C 2.134 179.751 177.584 0.056 0.000 1.169 370 A CA 1.643 53.698 52.037 0.029 0.000 0.635 370 A CB -0.672 18.338 19.000 0.015 0.000 0.810 370 A HN 0.600 nan 8.150 nan 0.000 0.445 371 Y N 0.849 121.119 120.300 -0.049 0.000 2.114 371 Y HA -0.089 4.460 4.550 -0.001 0.000 0.284 371 Y C 2.489 178.367 175.900 -0.036 0.000 1.143 371 Y CA 1.585 59.657 58.100 -0.047 0.000 1.135 371 Y CB -0.816 37.594 38.460 -0.083 0.000 0.980 371 Y HN 0.231 nan 8.280 nan 0.000 0.499 372 G N -0.506 108.445 108.800 0.252 0.000 2.422 372 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 372 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 372 G C 1.814 176.729 174.900 0.024 0.000 1.146 372 G CA 0.912 46.094 45.100 0.136 0.000 0.769 372 G HN 0.609 nan 8.290 nan 0.000 0.547 373 A N 1.205 124.028 122.820 0.004 0.000 1.902 373 A HA 0.267 4.587 4.320 -0.000 0.000 0.217 373 A C 2.812 180.371 177.584 -0.041 0.000 1.181 373 A CA 2.214 54.232 52.037 -0.032 0.000 0.623 373 A CB -0.759 18.223 19.000 -0.029 0.000 0.818 373 A HN 0.742 nan 8.150 nan 0.000 0.443 374 A N -0.552 122.243 122.820 -0.042 0.000 1.902 374 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 374 A C 2.236 179.788 177.584 -0.054 0.000 1.181 374 A CA 1.766 53.775 52.037 -0.048 0.000 0.623 374 A CB -0.941 18.012 19.000 -0.079 0.000 0.818 374 A HN 0.379 nan 8.150 nan 0.000 0.443 375 V N -0.117 119.748 119.914 -0.081 0.000 2.261 375 V HA -0.291 3.828 4.120 -0.000 0.000 0.246 375 V C 2.758 178.733 176.094 -0.200 0.000 1.047 375 V CA 2.394 64.585 62.300 -0.182 0.000 1.015 375 V CB -0.793 30.972 31.823 -0.096 0.000 0.642 375 V HN 0.693 nan 8.190 nan 0.000 0.446 376 Q N 0.403 120.130 119.800 -0.121 0.000 2.170 376 Q HA -0.121 4.219 4.340 -0.000 0.000 0.203 376 Q C 2.065 178.003 176.000 -0.104 0.000 0.976 376 Q CA 2.027 57.761 55.803 -0.115 0.000 0.858 376 Q CB -0.584 28.093 28.738 -0.102 0.000 0.907 376 Q HN 0.615 nan 8.270 nan 0.000 0.433 377 A N 0.092 122.861 122.820 -0.086 0.000 1.898 377 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 377 A C 2.277 179.821 177.584 -0.068 0.000 1.181 377 A CA 1.785 53.786 52.037 -0.060 0.000 0.620 377 A CB -1.135 17.843 19.000 -0.036 0.000 0.819 377 A HN 0.499 nan 8.150 nan 0.000 0.442 378 A N 0.021 122.780 122.820 -0.102 0.000 1.877 378 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 378 A C 2.120 179.614 177.584 -0.151 0.000 1.186 378 A CA 1.493 53.458 52.037 -0.120 0.000 0.620 378 A CB -0.640 18.221 19.000 -0.232 0.000 0.822 378 A HN 0.489 nan 8.150 nan 0.000 0.443 379 I N -0.676 119.776 120.570 -0.196 0.000 2.208 379 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 379 I C 2.150 178.213 176.117 -0.090 0.000 1.097 379 I CA 0.892 62.102 61.300 -0.151 0.000 1.363 379 I CB -0.281 37.633 38.000 -0.143 0.000 1.051 379 I HN 0.212 nan 8.210 nan 0.000 0.413 380 L N -0.189 120.988 121.223 -0.077 0.000 2.275 380 L HA -0.102 4.238 4.340 -0.000 0.000 0.215 380 L C 2.110 178.957 176.870 -0.039 0.000 1.119 380 L CA 1.631 56.440 54.840 -0.052 0.000 0.790 380 L CB -0.691 41.339 42.059 -0.048 0.000 0.919 380 L HN 0.274 nan 8.230 nan 0.000 0.443 381 M N -1.068 118.508 119.600 -0.040 0.000 2.561 381 M HA 0.258 4.737 4.480 -0.000 0.000 0.238 381 M C 1.068 177.355 176.300 -0.022 0.000 1.131 381 M CA 0.512 55.798 55.300 -0.023 0.000 1.046 381 M CB -1.277 31.316 32.600 -0.012 0.000 1.532 381 M HN 0.240 nan 8.290 nan 0.000 0.497 382 G N 0.000 108.781 108.800 -0.032 0.000 5.446 382 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 382 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 382 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 382 G HN 0.000 nan 8.290 nan 0.000 0.925