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 1s3x_1_A DATA FIRST_RESID 3 DATA SEQUENCE KAAAIGIDLG TTYSCIGVFQ 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 0.000 176.489 176.600 -0.184 0.000 0.988 3 K CA 0.000 56.210 56.287 -0.128 0.000 0.838 3 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 4 A N 1.094 123.775 122.820 -0.232 0.000 2.498 4 A HA 0.682 5.003 4.320 0.001 0.000 0.239 4 A C 0.900 178.516 177.584 0.053 0.000 1.068 4 A CA 0.419 52.324 52.037 -0.220 0.000 0.766 4 A CB -0.127 18.821 19.000 -0.087 0.000 1.003 4 A HN 2.274 nan 8.150 nan 0.000 0.497 5 A N 1.566 124.527 122.820 0.235 0.000 2.371 5 A HA 0.600 4.920 4.320 0.001 0.000 0.257 5 A C 0.756 178.425 177.584 0.142 0.000 1.089 5 A CA 0.209 52.350 52.037 0.173 0.000 0.794 5 A CB 0.017 19.127 19.000 0.183 0.000 1.029 5 A HN 2.088 nan 8.150 nan 0.000 0.488 6 A N 1.472 124.345 122.820 0.088 0.000 2.302 6 A HA 0.645 4.965 4.320 0.001 0.000 0.285 6 A C 0.243 177.858 177.584 0.052 0.000 1.105 6 A CA -0.350 51.724 52.037 0.061 0.000 0.816 6 A CB 0.021 19.042 19.000 0.035 0.000 1.067 6 A HN 1.355 nan 8.150 nan 0.000 0.489 7 I N -1.345 119.246 120.570 0.035 0.000 2.797 7 I HA 0.851 5.022 4.170 0.001 0.000 0.307 7 I C 0.218 176.339 176.117 0.007 0.000 1.033 7 I CA -1.012 60.299 61.300 0.019 0.000 1.071 7 I CB 2.295 40.302 38.000 0.011 0.000 1.255 7 I HN 0.571 nan 8.210 nan 0.000 0.445 8 G N 5.045 113.844 108.800 -0.002 0.000 2.422 8 G HA2 0.688 4.649 3.960 0.001 0.000 0.317 8 G HA3 0.688 4.649 3.960 0.001 0.000 0.317 8 G C -0.878 174.018 174.900 -0.008 0.000 1.210 8 G CA -0.617 44.479 45.100 -0.006 0.000 0.930 8 G HN 0.582 nan 8.290 nan 0.000 0.468 9 I N 2.036 122.601 120.570 -0.008 0.000 2.389 9 I HA 0.213 4.384 4.170 0.001 0.000 0.288 9 I C -1.051 175.060 176.117 -0.009 0.000 0.999 9 I CA -0.830 60.467 61.300 -0.006 0.000 1.129 9 I CB 2.327 40.325 38.000 -0.005 0.000 1.288 9 I HN 0.340 nan 8.210 nan 0.000 0.444 10 D N 7.143 127.542 120.400 -0.002 0.000 2.428 10 D HA 0.203 4.844 4.640 0.001 0.000 0.221 10 D C -0.833 175.470 176.300 0.005 0.000 1.123 10 D CA -0.427 53.570 54.000 -0.005 0.000 0.869 10 D CB 1.087 41.892 40.800 0.009 0.000 1.032 10 D HN 0.250 nan 8.370 nan 0.000 0.506 11 L N 4.875 126.093 121.223 -0.009 0.000 2.328 11 L HA 0.553 4.893 4.340 0.001 0.000 0.280 11 L C 0.428 177.301 176.870 0.005 0.000 1.111 11 L CA -0.179 54.664 54.840 0.005 0.000 0.909 11 L CB 0.426 42.487 42.059 0.003 0.000 1.277 11 L HN 0.380 nan 8.230 nan 0.000 0.433 12 G N 2.059 110.883 108.800 0.040 0.000 2.528 12 G HA2 0.341 4.301 3.960 0.001 0.000 0.289 12 G HA3 0.341 4.301 3.960 0.001 0.000 0.289 12 G C 0.583 175.534 174.900 0.086 0.000 1.192 12 G CA 0.065 45.200 45.100 0.058 0.000 0.921 12 G HN 0.546 nan 8.290 nan 0.000 0.512 13 T N -0.166 114.452 114.554 0.106 0.000 2.708 13 T HA -0.168 4.183 4.350 0.001 0.000 0.266 13 T C 2.644 177.438 174.700 0.156 0.000 1.037 13 T CA 2.437 64.621 62.100 0.140 0.000 1.146 13 T CB -0.282 68.687 68.868 0.169 0.000 0.865 13 T HN 0.735 nan 8.240 nan 0.000 0.435 14 T N -2.207 112.462 114.554 0.190 0.000 3.018 14 T HA 0.255 4.605 4.350 0.001 0.000 0.246 14 T C 0.147 174.903 174.700 0.094 0.000 1.026 14 T CA -0.176 62.048 62.100 0.208 0.000 1.081 14 T CB -0.004 69.040 68.868 0.293 0.000 0.970 14 T HN 0.281 nan 8.240 nan 0.000 0.475 15 Y N 0.498 120.865 120.300 0.112 0.000 2.581 15 Y HA 0.698 5.249 4.550 0.001 0.000 0.345 15 Y C -0.269 175.661 175.900 0.051 0.000 1.036 15 Y CA -1.040 57.107 58.100 0.078 0.000 1.042 15 Y CB 2.655 41.146 38.460 0.052 0.000 1.289 15 Y HN 0.032 nan 8.280 nan 0.000 0.471 16 S N 0.559 116.378 115.700 0.199 0.000 2.568 16 S HA 0.704 5.175 4.470 0.001 0.000 0.293 16 S C -1.586 173.073 174.600 0.098 0.000 1.089 16 S CA -0.639 57.626 58.200 0.109 0.000 0.945 16 S CB 1.923 65.156 63.200 0.056 0.000 1.077 16 S HN 0.710 nan 8.310 nan 0.000 0.485 17 C N 3.235 122.568 119.300 0.055 0.000 2.783 17 C HA 0.756 5.216 4.460 0.001 0.000 0.312 17 C C -1.429 173.566 174.990 0.007 0.000 1.182 17 C CA -0.561 58.476 59.018 0.032 0.000 1.432 17 C CB 0.620 28.380 27.740 0.033 0.000 1.933 17 C HN 0.883 nan 8.230 nan 0.000 0.473 18 I N 4.230 124.791 120.570 -0.015 0.000 2.545 18 I HA 0.770 4.941 4.170 0.001 0.000 0.292 18 I C -0.040 176.042 176.117 -0.058 0.000 1.040 18 I CA 0.227 61.509 61.300 -0.030 0.000 1.068 18 I CB 1.593 39.575 38.000 -0.031 0.000 1.251 18 I HN 0.957 nan 8.210 nan 0.000 0.424 19 G N 5.434 114.201 108.800 -0.055 0.000 2.642 19 G HA2 0.661 4.621 3.960 0.001 0.000 0.293 19 G HA3 0.661 4.621 3.960 0.001 0.000 0.293 19 G C -2.069 172.793 174.900 -0.064 0.000 1.341 19 G CA -0.535 44.512 45.100 -0.088 0.000 0.916 19 G HN 0.535 nan 8.290 nan 0.000 0.474 20 V N 0.538 120.405 119.914 -0.077 0.000 2.851 20 V HA 0.648 4.769 4.120 0.001 0.000 0.307 20 V C -1.760 174.323 176.094 -0.018 0.000 1.129 20 V CA -0.987 61.304 62.300 -0.015 0.000 0.932 20 V CB 1.780 33.608 31.823 0.009 0.000 1.024 20 V HN 0.773 nan 8.190 nan 0.000 0.426 21 F N 6.514 126.402 119.950 -0.104 0.000 2.413 21 F HA 0.674 5.202 4.527 0.001 0.000 0.359 21 F C -0.013 175.735 175.800 -0.086 0.000 1.122 21 F CA 0.526 58.461 58.000 -0.108 0.000 1.160 21 F CB 0.508 39.456 39.000 -0.086 0.000 1.146 21 F HN 0.677 nan 8.300 nan 0.000 0.514 22 Q N 4.182 123.734 119.800 -0.414 0.000 2.435 22 Q HA 0.247 4.587 4.340 0.001 0.000 0.282 22 Q C -0.671 175.063 176.000 -0.443 0.000 1.020 22 Q CA -0.808 54.770 55.803 -0.375 0.000 0.820 22 Q CB 1.462 29.953 28.738 -0.412 0.000 1.436 22 Q HN 0.858 nan 8.270 nan 0.000 0.395 23 H N 1.144 120.116 119.070 -0.164 0.000 2.862 23 H HA -0.233 4.324 4.556 0.001 0.000 0.290 23 H C 0.744 175.939 175.328 -0.222 0.000 1.211 23 H CA 0.676 56.639 56.048 -0.142 0.000 1.140 23 H CB -1.436 28.260 29.762 -0.109 0.000 1.341 23 H HN 1.088 nan 8.280 nan 0.000 0.392 24 G N 0.129 108.784 108.800 -0.241 0.000 2.189 24 G HA2 -0.382 3.578 3.960 0.001 0.000 0.267 24 G HA3 -0.382 3.578 3.960 0.001 0.000 0.267 24 G C 0.260 174.799 174.900 -0.602 0.000 0.975 24 G CA 1.146 46.077 45.100 -0.282 0.000 0.644 24 G HN 0.854 nan 8.290 nan 0.000 0.537 25 K N -1.427 118.456 120.400 -0.861 0.000 2.495 25 K HA 0.802 5.122 4.320 0.001 0.000 0.268 25 K C -0.672 175.486 176.600 -0.737 0.000 1.008 25 K CA -1.168 54.736 56.287 -0.639 0.000 0.882 25 K CB 2.120 34.475 32.500 -0.242 0.000 1.443 25 K HN 0.143 nan 8.250 nan 0.000 0.447 26 V N 1.441 121.091 119.914 -0.440 0.000 2.546 26 V HA 0.208 4.328 4.120 0.001 0.000 0.284 26 V C -0.594 175.286 176.094 -0.356 0.000 1.050 26 V CA -0.301 61.733 62.300 -0.443 0.000 0.981 26 V CB 1.044 32.314 31.823 -0.923 0.000 0.990 26 V HN 0.743 nan 8.190 nan 0.000 0.474 27 E N 4.614 124.650 120.200 -0.273 0.000 2.216 27 E HA 0.430 4.781 4.350 0.001 0.000 0.260 27 E C -1.194 175.265 176.600 -0.236 0.000 0.880 27 E CA -0.707 55.562 56.400 -0.218 0.000 0.765 27 E CB 1.921 31.524 29.700 -0.162 0.000 1.174 27 E HN 0.377 nan 8.360 nan 0.000 0.417 28 I N 4.347 124.798 120.570 -0.198 0.000 2.337 28 I HA 0.207 4.377 4.170 0.001 0.000 0.291 28 I C 0.271 176.245 176.117 -0.238 0.000 1.046 28 I CA -0.372 60.831 61.300 -0.161 0.000 1.324 28 I CB 0.185 38.142 38.000 -0.073 0.000 1.409 28 I HN 0.520 nan 8.210 nan 0.000 0.494 29 I N 5.747 126.156 120.570 -0.268 0.000 2.371 29 I HA 0.289 4.459 4.170 0.001 0.000 0.290 29 I C 0.850 176.847 176.117 -0.201 0.000 1.028 29 I CA -0.339 60.749 61.300 -0.354 0.000 1.345 29 I CB 1.018 38.807 38.000 -0.351 0.000 1.407 29 I HN 0.605 nan 8.210 nan 0.000 0.501 30 A N 5.802 128.509 122.820 -0.189 0.000 2.340 30 A HA 0.388 4.708 4.320 0.001 0.000 0.268 30 A C 0.129 177.673 177.584 -0.067 0.000 1.100 30 A CA -0.616 51.362 52.037 -0.098 0.000 0.803 30 A CB 0.298 19.251 19.000 -0.078 0.000 1.043 30 A HN 0.849 nan 8.150 nan 0.000 0.488 31 N N 0.520 119.197 118.700 -0.038 0.000 2.374 31 N HA 0.067 4.808 4.740 0.001 0.000 0.284 31 N C 0.182 175.682 175.510 -0.016 0.000 1.280 31 N CA -0.181 52.855 53.050 -0.024 0.000 0.963 31 N CB 0.107 38.585 38.487 -0.015 0.000 1.141 31 N HN 0.506 nan 8.380 nan 0.000 0.565 32 D N -1.145 119.247 120.400 -0.013 0.000 2.218 32 D HA -0.119 4.521 4.640 0.001 0.000 0.204 32 D C 0.712 177.006 176.300 -0.010 0.000 0.976 32 D CA 1.333 55.327 54.000 -0.009 0.000 0.853 32 D CB 0.050 40.843 40.800 -0.011 0.000 0.939 32 D HN 0.513 nan 8.370 nan 0.000 0.481 33 Q N -0.886 118.907 119.800 -0.012 0.000 2.360 33 Q HA 0.279 4.619 4.340 0.001 0.000 0.202 33 Q C 1.221 177.214 176.000 -0.012 0.000 0.915 33 Q CA 0.435 56.230 55.803 -0.012 0.000 0.943 33 Q CB 0.635 29.364 28.738 -0.014 0.000 1.064 33 Q HN 0.235 nan 8.270 nan 0.000 0.511 34 G N 0.428 109.220 108.800 -0.013 0.000 2.143 34 G HA2 -0.241 3.719 3.960 0.001 0.000 0.249 34 G HA3 -0.241 3.719 3.960 0.001 0.000 0.249 34 G C -0.308 174.579 174.900 -0.021 0.000 0.981 34 G CA -0.152 44.937 45.100 -0.017 0.000 0.665 34 G HN 0.280 nan 8.290 nan 0.000 0.528 35 N N -0.087 118.604 118.700 -0.015 0.000 2.438 35 N HA 0.402 5.142 4.740 0.001 0.000 0.282 35 N C 1.231 176.731 175.510 -0.015 0.000 1.037 35 N CA -0.496 52.547 53.050 -0.010 0.000 0.942 35 N CB 1.034 39.529 38.487 0.013 0.000 1.136 35 N HN 0.297 nan 8.380 nan 0.000 0.481 36 R N -0.254 120.230 120.500 -0.026 0.000 2.323 36 R HA 0.009 4.350 4.340 0.001 0.000 0.198 36 R C 0.374 176.668 176.300 -0.010 0.000 0.988 36 R CA 0.586 56.666 56.100 -0.034 0.000 1.041 36 R CB 0.035 30.309 30.300 -0.043 0.000 0.926 36 R HN 0.631 nan 8.270 nan 0.000 0.476 37 T N -2.993 111.573 114.554 0.021 0.000 2.909 37 T HA 0.435 4.785 4.350 0.001 0.000 0.299 37 T C -0.396 174.420 174.700 0.193 0.000 1.073 37 T CA -0.785 61.370 62.100 0.091 0.000 0.999 37 T CB 2.731 71.622 68.868 0.039 0.000 1.098 37 T HN -0.239 nan 8.240 nan 0.000 0.477 38 T N 3.861 118.550 114.554 0.225 0.000 2.848 38 T HA 0.583 4.934 4.350 0.001 0.000 0.285 38 T C -2.831 171.883 174.700 0.023 0.000 0.995 38 T CA -1.262 60.916 62.100 0.130 0.000 0.970 38 T CB 1.642 70.532 68.868 0.036 0.000 0.976 38 T HN 0.438 nan 8.240 nan 0.000 0.441 39 P HA 0.128 nan 4.420 nan 0.000 0.265 39 P C -0.252 176.974 177.300 -0.122 0.000 1.193 39 P CA -0.104 62.645 63.100 -0.586 0.000 0.765 39 P CB 0.331 31.641 31.700 -0.650 0.000 0.823 40 S N 2.264 117.966 115.700 0.004 0.000 3.811 40 S HA 0.193 4.663 4.470 0.001 0.000 0.205 40 S C -0.484 174.181 174.600 0.109 0.000 1.445 40 S CA 0.113 58.348 58.200 0.057 0.000 1.097 40 S CB -1.193 62.031 63.200 0.040 0.000 1.350 40 S HN 0.306 nan 8.310 nan 0.000 0.471 41 Y N -0.010 120.212 120.300 -0.131 0.000 2.446 41 Y HA 0.604 5.155 4.550 0.001 0.000 0.345 41 Y C -0.068 175.736 175.900 -0.160 0.000 0.984 41 Y CA -1.253 56.786 58.100 -0.103 0.000 1.058 41 Y CB 1.572 39.969 38.460 -0.106 0.000 1.220 41 Y HN -0.021 nan 8.280 nan 0.000 0.455 42 V N 2.604 122.467 119.914 -0.084 0.000 2.569 42 V HA 0.806 4.927 4.120 0.001 0.000 0.301 42 V C -0.632 175.262 176.094 -0.334 0.000 1.044 42 V CA -0.964 61.166 62.300 -0.284 0.000 0.874 42 V CB 1.453 33.039 31.823 -0.395 0.000 1.002 42 V HN 0.869 nan 8.190 nan 0.000 0.424 43 A N 4.665 127.248 122.820 -0.394 0.000 2.340 43 A HA 0.980 5.300 4.320 0.001 0.000 0.331 43 A C -1.281 175.996 177.584 -0.511 0.000 1.140 43 A CA -0.374 51.508 52.037 -0.258 0.000 0.801 43 A CB 0.999 19.959 19.000 -0.067 0.000 1.234 43 A HN 0.626 nan 8.150 nan 0.000 0.469 44 F N 0.931 120.858 119.950 -0.040 0.000 2.493 44 F HA 0.591 5.118 4.527 -0.001 0.000 0.329 44 F C 0.923 176.816 175.800 0.154 0.000 1.126 44 F CA -0.120 57.893 58.000 0.022 0.000 0.937 44 F CB 2.607 41.602 39.000 -0.008 0.000 1.146 44 F HN 0.742 nan 8.300 nan 0.000 0.442 45 T N -2.681 112.100 114.554 0.379 0.000 2.762 45 T HA 0.319 4.669 4.350 0.001 0.000 0.272 45 T C 0.453 175.286 174.700 0.222 0.000 0.982 45 T CA -0.723 61.525 62.100 0.246 0.000 1.013 45 T CB 1.346 70.302 68.868 0.146 0.000 1.309 45 T HN 0.354 nan 8.240 nan 0.000 0.572 46 D N 0.670 121.136 120.400 0.110 0.000 2.310 46 D HA 0.031 4.672 4.640 0.001 0.000 0.212 46 D C 1.820 178.111 176.300 -0.016 0.000 0.965 46 D CA 1.817 55.838 54.000 0.035 0.000 0.879 46 D CB -0.049 40.767 40.800 0.027 0.000 0.921 46 D HN 0.826 nan 8.370 nan 0.000 0.510 47 T N -3.281 111.291 114.554 0.030 0.000 2.969 47 T HA 0.147 4.497 4.350 0.001 0.000 0.258 47 T C 0.476 175.223 174.700 0.077 0.000 0.962 47 T CA -0.405 61.703 62.100 0.012 0.000 0.903 47 T CB 0.996 69.875 68.868 0.019 0.000 1.177 47 T HN 0.286 nan 8.240 nan 0.000 0.511 48 E N 0.132 120.449 120.200 0.195 0.000 2.429 48 E HA 0.458 4.809 4.350 0.001 0.000 0.280 48 E C -1.550 175.213 176.600 0.273 0.000 1.068 48 E CA -1.287 55.269 56.400 0.259 0.000 0.837 48 E CB 1.421 31.182 29.700 0.103 0.000 1.357 48 E HN 0.101 nan 8.360 nan 0.000 0.455 49 R N 1.741 122.279 120.500 0.063 0.000 2.295 49 R HA 0.446 4.787 4.340 0.001 0.000 0.324 49 R C -1.047 175.098 176.300 -0.258 0.000 0.968 49 R CA -0.515 55.402 56.100 -0.306 0.000 0.837 49 R CB 0.679 30.699 30.300 -0.467 0.000 1.133 49 R HN 0.521 nan 8.270 nan 0.000 0.450 50 L N 5.846 126.889 121.223 -0.300 0.000 2.317 50 L HA 0.551 4.892 4.340 0.001 0.000 0.281 50 L C -0.576 176.149 176.870 -0.242 0.000 1.024 50 L CA -1.001 53.718 54.840 -0.201 0.000 0.810 50 L CB 1.699 43.683 42.059 -0.126 0.000 1.240 50 L HN 0.541 nan 8.230 nan 0.000 0.427 51 I N 1.407 121.875 120.570 -0.169 0.000 2.647 51 I HA 0.760 4.930 4.170 0.001 0.000 0.295 51 I C 0.650 176.710 176.117 -0.095 0.000 1.078 51 I CA -0.040 61.171 61.300 -0.149 0.000 1.048 51 I CB 1.819 39.729 38.000 -0.149 0.000 1.239 51 I HN 0.785 nan 8.210 nan 0.000 0.421 52 G N 4.084 112.840 108.800 -0.073 0.000 2.514 52 G HA2 -0.272 3.689 3.960 0.001 0.000 0.265 52 G HA3 -0.272 3.689 3.960 0.001 0.000 0.265 52 G C 0.617 175.449 174.900 -0.112 0.000 1.150 52 G CA 0.416 45.471 45.100 -0.076 0.000 0.959 52 G HN 0.540 nan 8.290 nan 0.000 0.556 53 D N 0.756 121.098 120.400 -0.097 0.000 2.116 53 D HA -0.056 4.584 4.640 0.001 0.000 0.193 53 D C 2.858 179.097 176.300 -0.101 0.000 0.998 53 D CA 2.619 56.558 54.000 -0.102 0.000 0.836 53 D CB -0.820 39.946 40.800 -0.057 0.000 0.951 53 D HN 0.887 nan 8.370 nan 0.000 0.449 54 A N 0.930 123.704 122.820 -0.076 0.000 1.978 54 A HA -0.081 4.239 4.320 0.001 0.000 0.220 54 A C 2.297 179.840 177.584 -0.067 0.000 1.170 54 A CA 2.340 54.339 52.037 -0.064 0.000 0.636 54 A CB -0.557 18.410 19.000 -0.056 0.000 0.810 54 A HN 0.267 nan 8.150 nan 0.000 0.448 55 A N -0.267 122.507 122.820 -0.077 0.000 1.854 55 A HA -0.106 4.214 4.320 0.001 0.000 0.214 55 A C 2.137 179.698 177.584 -0.038 0.000 1.192 55 A CA 1.814 53.826 52.037 -0.042 0.000 0.611 55 A CB -0.470 18.520 19.000 -0.016 0.000 0.832 55 A HN 0.507 nan 8.150 nan 0.000 0.442 56 K N -0.318 119.963 120.400 -0.199 0.000 2.147 56 K HA -0.169 4.152 4.320 0.001 0.000 0.205 56 K C 1.373 177.840 176.600 -0.221 0.000 1.049 56 K CA 1.469 57.491 56.287 -0.441 0.000 0.936 56 K CB -0.193 31.780 32.500 -0.879 0.000 0.722 56 K HN 0.399 nan 8.250 nan 0.000 0.446 57 N N 1.294 119.907 118.700 -0.145 0.000 2.364 57 N HA -0.162 4.578 4.740 0.001 0.000 0.183 57 N C 1.037 176.522 175.510 -0.041 0.000 1.022 57 N CA 1.171 54.170 53.050 -0.085 0.000 0.883 57 N CB 0.029 38.477 38.487 -0.065 0.000 0.965 57 N HN 0.484 nan 8.380 nan 0.000 0.438 58 Q N -0.673 119.115 119.800 -0.021 0.000 2.172 58 Q HA 0.269 4.609 4.340 0.001 0.000 0.217 58 Q C 1.216 177.244 176.000 0.045 0.000 0.832 58 Q CA -0.074 55.737 55.803 0.013 0.000 1.010 58 Q CB -0.102 28.647 28.738 0.017 0.000 1.133 58 Q HN -0.045 nan 8.270 nan 0.000 0.489 59 V N 0.428 120.372 119.914 0.050 0.000 2.469 59 V HA -0.251 3.870 4.120 0.001 0.000 0.251 59 V C 2.046 178.202 176.094 0.104 0.000 1.064 59 V CA 2.218 64.584 62.300 0.111 0.000 1.066 59 V CB -0.523 31.379 31.823 0.132 0.000 0.667 59 V HN 0.596 nan 8.190 nan 0.000 0.461 60 A N -0.584 122.275 122.820 0.066 0.000 1.969 60 A HA -0.114 4.207 4.320 0.001 0.000 0.218 60 A C 2.063 179.687 177.584 0.068 0.000 1.169 60 A CA 1.921 53.996 52.037 0.064 0.000 0.635 60 A CB -0.510 18.515 19.000 0.041 0.000 0.810 60 A HN 0.590 nan 8.150 nan 0.000 0.445 61 L N -0.386 120.874 121.223 0.062 0.000 2.131 61 L HA 0.125 4.465 4.340 0.001 0.000 0.206 61 L C 0.998 177.915 176.870 0.078 0.000 1.087 61 L CA 1.659 56.535 54.840 0.061 0.000 0.767 61 L CB -0.137 41.951 42.059 0.049 0.000 0.917 61 L HN 0.504 nan 8.230 nan 0.000 0.441 62 N N -0.330 118.427 118.700 0.096 0.000 2.757 62 N HA 0.188 4.928 4.740 0.001 0.000 0.296 62 N C -2.035 173.569 175.510 0.156 0.000 1.874 62 N CA -1.060 52.061 53.050 0.118 0.000 0.885 62 N CB 0.772 39.327 38.487 0.113 0.000 1.242 62 N HN 0.125 nan 8.380 nan 0.000 0.488 63 P HA -0.172 nan 4.420 nan 0.000 0.217 63 P C 0.859 178.315 177.300 0.260 0.000 1.150 63 P CA 1.210 64.442 63.100 0.221 0.000 0.832 63 P CB 0.378 32.191 31.700 0.189 0.000 0.787 64 Q N -0.816 119.108 119.800 0.208 0.000 2.297 64 Q HA -0.008 4.333 4.340 0.001 0.000 0.204 64 Q C 1.052 177.188 176.000 0.226 0.000 0.962 64 Q CA 0.744 56.675 55.803 0.215 0.000 0.879 64 Q CB -0.228 28.603 28.738 0.155 0.000 0.947 64 Q HN 0.371 nan 8.270 nan 0.000 0.462 65 N N 0.071 118.896 118.700 0.209 0.000 2.204 65 N HA 0.060 4.801 4.740 0.001 0.000 0.219 65 N C -0.697 174.954 175.510 0.235 0.000 1.151 65 N CA 0.230 53.409 53.050 0.215 0.000 0.867 65 N CB 1.363 39.986 38.487 0.227 0.000 1.043 65 N HN -0.062 nan 8.380 nan 0.000 0.516 66 T N 1.354 116.035 114.554 0.212 0.000 2.801 66 T HA 0.343 4.694 4.350 0.001 0.000 0.306 66 T C 0.317 175.072 174.700 0.091 0.000 1.020 66 T CA -0.339 61.872 62.100 0.185 0.000 0.948 66 T CB 1.775 70.802 68.868 0.265 0.000 0.962 66 T HN -0.245 nan 8.240 nan 0.000 0.465 67 V N 5.874 125.684 119.914 -0.172 0.000 2.509 67 V HA 0.739 4.859 4.120 0.001 0.000 0.284 67 V C -0.205 175.580 176.094 -0.514 0.000 1.047 67 V CA -0.615 61.270 62.300 -0.691 0.000 0.952 67 V CB 0.166 31.585 31.823 -0.672 0.000 0.988 67 V HN 0.851 nan 8.190 nan 0.000 0.469 68 F N 0.401 119.924 119.950 -0.711 0.000 2.745 68 F HA 0.723 5.250 4.527 0.001 0.000 0.316 68 F C -0.013 175.536 175.800 -0.417 0.000 1.155 68 F CA -1.338 56.260 58.000 -0.671 0.000 0.937 68 F CB 1.100 39.434 39.000 -1.110 0.000 1.361 68 F HN 0.396 nan 8.300 nan 0.000 0.472 69 D N -0.214 120.142 120.400 -0.074 0.000 3.012 69 D HA -0.190 4.450 4.640 0.001 0.000 0.222 69 D C 1.300 177.524 176.300 -0.126 0.000 1.167 69 D CA 1.055 55.054 54.000 -0.002 0.000 0.854 69 D CB -1.186 39.675 40.800 0.102 0.000 1.107 69 D HN 0.946 nan 8.370 nan 0.000 0.421 70 A N 0.124 122.838 122.820 -0.177 0.000 2.024 70 A HA -0.218 4.102 4.320 0.001 0.000 0.220 70 A C 2.053 179.648 177.584 0.020 0.000 1.164 70 A CA 2.036 53.993 52.037 -0.132 0.000 0.643 70 A CB -0.256 18.665 19.000 -0.130 0.000 0.806 70 A HN 0.330 nan 8.150 nan 0.000 0.451 71 K N -0.311 120.141 120.400 0.086 0.000 2.209 71 K HA -0.094 4.226 4.320 0.001 0.000 0.204 71 K C 2.011 178.762 176.600 0.251 0.000 1.048 71 K CA 1.044 57.446 56.287 0.193 0.000 0.940 71 K CB -0.110 32.511 32.500 0.203 0.000 0.729 71 K HN 0.476 nan 8.250 nan 0.000 0.451 72 R N -0.140 120.508 120.500 0.247 0.000 2.193 72 R HA 0.004 4.344 4.340 0.001 0.000 0.213 72 R C 1.859 178.320 176.300 0.269 0.000 1.055 72 R CA 0.660 56.947 56.100 0.312 0.000 0.995 72 R CB 0.082 30.665 30.300 0.472 0.000 0.893 72 R HN 0.224 nan 8.270 nan 0.000 0.459 73 L N 0.091 121.437 121.223 0.205 0.000 2.470 73 L HA 0.202 4.542 4.340 0.001 0.000 0.219 73 L C 1.104 178.029 176.870 0.092 0.000 1.071 73 L CA -0.269 54.673 54.840 0.170 0.000 0.850 73 L CB 0.273 42.420 42.059 0.147 0.000 1.040 73 L HN 0.085 nan 8.230 nan 0.000 0.475 74 I N 1.353 121.962 120.570 0.065 0.000 2.821 74 I HA -0.075 4.095 4.170 0.001 0.000 0.294 74 I C 1.324 177.395 176.117 -0.077 0.000 1.210 74 I CA 1.197 62.508 61.300 0.019 0.000 1.430 74 I CB 0.422 38.455 38.000 0.055 0.000 1.356 74 I HN 0.442 nan 8.210 nan 0.000 0.563 75 G N 5.783 114.550 108.800 -0.056 0.000 2.155 75 G HA2 -0.289 3.671 3.960 0.001 0.000 0.257 75 G HA3 -0.289 3.671 3.960 0.001 0.000 0.257 75 G C 0.329 175.187 174.900 -0.071 0.000 0.983 75 G CA 0.019 45.062 45.100 -0.095 0.000 0.676 75 G HN 0.640 nan 8.290 nan 0.000 0.528 76 R N -0.202 120.287 120.500 -0.020 0.000 2.732 76 R HA 0.590 4.931 4.340 0.001 0.000 0.278 76 R C 0.213 176.547 176.300 0.057 0.000 0.976 76 R CA -0.843 55.262 56.100 0.009 0.000 0.963 76 R CB 1.269 31.584 30.300 0.025 0.000 1.150 76 R HN 0.157 nan 8.270 nan 0.000 0.478 77 K N 0.979 121.414 120.400 0.057 0.000 2.098 77 K HA 0.101 4.421 4.320 0.001 0.000 0.257 77 K C 0.676 177.360 176.600 0.141 0.000 0.999 77 K CA -0.311 56.037 56.287 0.101 0.000 0.924 77 K CB 0.598 33.144 32.500 0.076 0.000 1.028 77 K HN 0.406 nan 8.250 nan 0.000 0.466 78 F N 1.405 121.385 119.950 0.049 0.000 2.126 78 F HA -0.103 4.424 4.527 0.000 0.000 0.299 78 F C 1.767 177.589 175.800 0.036 0.000 1.096 78 F CA 2.042 60.074 58.000 0.053 0.000 1.255 78 F CB -0.261 38.768 39.000 0.048 0.000 0.997 78 F HN 0.728 nan 8.300 nan 0.000 0.479 79 G N -0.526 108.327 108.800 0.089 0.000 2.848 79 G HA2 -0.145 3.815 3.960 0.001 0.000 0.208 79 G HA3 -0.145 3.815 3.960 0.001 0.000 0.208 79 G C 0.177 175.041 174.900 -0.060 0.000 1.152 79 G CA 0.138 45.230 45.100 -0.013 0.000 0.789 79 G HN 0.286 nan 8.290 nan 0.000 0.531 80 D N 0.862 121.233 120.400 -0.048 0.000 2.487 80 D HA 0.049 4.689 4.640 0.001 0.000 0.243 80 D C -1.078 175.179 176.300 -0.073 0.000 1.154 80 D CA -1.560 52.417 54.000 -0.039 0.000 0.876 80 D CB 1.581 42.373 40.800 -0.015 0.000 1.161 80 D HN -0.000 nan 8.370 nan 0.000 0.478 81 P HA -0.192 nan 4.420 nan 0.000 0.216 81 P C 1.572 178.832 177.300 -0.067 0.000 1.154 81 P CA 0.715 63.777 63.100 -0.064 0.000 0.865 81 P CB 0.297 31.974 31.700 -0.038 0.000 0.789 82 V N -0.704 119.189 119.914 -0.034 0.000 2.295 82 V HA -0.212 3.909 4.120 0.001 0.000 0.246 82 V C 2.439 178.510 176.094 -0.039 0.000 1.049 82 V CA 1.837 64.133 62.300 -0.006 0.000 1.024 82 V CB -1.238 30.606 31.823 0.035 0.000 0.648 82 V HN -0.019 nan 8.190 nan 0.000 0.447 83 V N -0.540 119.344 119.914 -0.049 0.000 2.295 83 V HA -0.249 3.871 4.120 0.001 0.000 0.246 83 V C 2.606 178.576 176.094 -0.207 0.000 1.049 83 V CA 1.733 63.992 62.300 -0.068 0.000 1.024 83 V CB -0.702 31.082 31.823 -0.066 0.000 0.648 83 V HN 0.508 nan 8.190 nan 0.000 0.447 84 Q N -0.419 119.232 119.800 -0.250 0.000 2.135 84 Q HA -0.174 4.166 4.340 0.001 0.000 0.204 84 Q C 2.554 178.393 176.000 -0.269 0.000 0.981 84 Q CA 2.038 57.670 55.803 -0.286 0.000 0.856 84 Q CB -0.636 27.960 28.738 -0.237 0.000 0.902 84 Q HN 0.638 nan 8.270 nan 0.000 0.425 85 S N 0.513 116.073 115.700 -0.232 0.000 2.362 85 S HA -0.108 4.362 4.470 0.001 0.000 0.221 85 S C 1.338 175.708 174.600 -0.383 0.000 1.032 85 S CA 0.934 58.983 58.200 -0.252 0.000 0.973 85 S CB 0.019 63.132 63.200 -0.145 0.000 0.849 85 S HN 0.214 nan 8.310 nan 0.000 0.465 86 D N 1.308 121.471 120.400 -0.396 0.000 2.123 86 D HA -0.088 4.553 4.640 0.001 0.000 0.196 86 D C 1.957 177.449 176.300 -1.347 0.000 0.992 86 D CA 1.134 54.689 54.000 -0.742 0.000 0.833 86 D CB -0.397 39.989 40.800 -0.690 0.000 0.954 86 D HN 0.444 nan 8.370 nan 0.000 0.455 87 M N 0.367 119.422 119.600 -0.908 0.000 2.144 87 M HA -0.197 4.284 4.480 0.001 0.000 0.260 87 M C 1.892 177.889 176.300 -0.506 0.000 1.067 87 M CA 1.447 56.423 55.300 -0.540 0.000 1.095 87 M CB -0.189 32.291 32.600 -0.200 0.000 1.365 87 M HN -0.069 nan 8.290 nan 0.000 0.406 88 K N -0.855 119.195 120.400 -0.584 0.000 2.360 88 K HA -0.159 4.162 4.320 0.001 0.000 0.201 88 K C 1.042 177.277 176.600 -0.609 0.000 1.046 88 K CA 1.079 57.028 56.287 -0.564 0.000 0.945 88 K CB -0.259 31.870 32.500 -0.617 0.000 0.750 88 K HN 0.597 nan 8.250 nan 0.000 0.464 89 H N -2.012 116.796 119.070 -0.437 0.000 2.622 89 H HA 0.078 4.634 4.556 0.000 0.000 0.269 89 H C -0.069 175.140 175.328 -0.198 0.000 0.977 89 H CA -0.549 55.306 56.048 -0.322 0.000 1.179 89 H CB 0.358 29.910 29.762 -0.351 0.000 1.458 89 H HN 0.053 nan 8.280 nan 0.000 0.531 90 W N 2.600 123.773 121.300 -0.212 0.000 2.376 90 W HA 0.211 4.871 4.660 0.001 0.000 0.322 90 W C -1.565 174.709 176.519 -0.409 0.000 1.160 90 W CA -2.861 54.177 57.345 -0.512 0.000 1.218 90 W CB 0.369 29.056 29.460 -1.288 0.000 1.205 90 W HN 0.031 nan 8.180 nan 0.000 0.559 91 P HA -0.038 nan 4.420 nan 0.000 0.235 91 P C 0.031 177.391 177.300 0.099 0.000 1.177 91 P CA 0.615 63.767 63.100 0.087 0.000 0.785 91 P CB 0.144 31.980 31.700 0.226 0.000 0.885 92 F N -0.233 119.784 119.950 0.112 0.000 2.403 92 F HA 0.721 5.249 4.527 0.001 0.000 0.326 92 F C 0.444 176.287 175.800 0.071 0.000 1.081 92 F CA -2.008 56.019 58.000 0.045 0.000 1.041 92 F CB -0.060 38.904 39.000 -0.060 0.000 1.234 92 F HN -0.339 nan 8.300 nan 0.000 0.503 93 Q N 1.243 121.219 119.800 0.294 0.000 2.259 93 Q HA 0.584 4.925 4.340 0.001 0.000 0.249 93 Q C -1.563 174.595 176.000 0.264 0.000 0.914 93 Q CA -0.457 55.469 55.803 0.206 0.000 0.904 93 Q CB 1.546 30.358 28.738 0.124 0.000 1.213 93 Q HN 0.709 nan 8.270 nan 0.000 0.428 94 V N 6.221 126.288 119.914 0.254 0.000 2.487 94 V HA 0.518 4.638 4.120 0.001 0.000 0.298 94 V C -0.157 176.108 176.094 0.285 0.000 1.028 94 V CA -0.676 61.804 62.300 0.299 0.000 0.860 94 V CB 1.185 33.251 31.823 0.406 0.000 0.991 94 V HN 0.852 nan 8.190 nan 0.000 0.427 95 I N 1.056 121.718 120.570 0.153 0.000 3.067 95 I HA 0.731 4.902 4.170 0.001 0.000 0.312 95 I C -0.560 175.333 176.117 -0.373 0.000 1.073 95 I CA -0.882 60.380 61.300 -0.063 0.000 1.016 95 I CB 2.246 40.178 38.000 -0.114 0.000 1.227 95 I HN 0.486 nan 8.210 nan 0.000 0.456 96 N N 1.606 119.831 118.700 -0.791 0.000 2.419 96 N HA 0.305 5.045 4.740 0.001 0.000 0.277 96 N C -1.718 173.560 175.510 -0.387 0.000 1.006 96 N CA -0.137 52.338 53.050 -0.958 0.000 0.923 96 N CB 1.327 39.028 38.487 -1.309 0.000 1.140 96 N HN 0.822 nan 8.380 nan 0.000 0.488 97 D N 1.943 122.219 120.400 -0.207 0.000 2.400 97 D HA 0.409 5.050 4.640 0.001 0.000 0.272 97 D C 0.151 176.449 176.300 -0.003 0.000 1.220 97 D CA -0.186 53.761 54.000 -0.089 0.000 0.897 97 D CB -0.238 40.523 40.800 -0.066 0.000 1.134 97 D HN 0.727 nan 8.370 nan 0.000 0.507 98 G N 3.776 112.557 108.800 -0.031 0.000 2.298 98 G HA2 -0.298 3.662 3.960 0.001 0.000 0.287 98 G HA3 -0.298 3.662 3.960 0.001 0.000 0.287 98 G C 0.639 175.557 174.900 0.031 0.000 1.075 98 G CA 0.347 45.450 45.100 0.004 0.000 0.960 98 G HN 0.797 nan 8.290 nan 0.000 0.502 99 D N -1.777 118.639 120.400 0.026 0.000 3.041 99 D HA -0.166 4.475 4.640 0.001 0.000 0.220 99 D C 0.479 176.875 176.300 0.160 0.000 1.157 99 D CA 2.093 56.158 54.000 0.107 0.000 0.876 99 D CB -0.730 40.127 40.800 0.095 0.000 1.107 99 D HN 0.816 nan 8.370 nan 0.000 0.422 100 K N 0.587 121.074 120.400 0.145 0.000 2.376 100 K HA 0.416 4.737 4.320 0.001 0.000 0.257 100 K C -2.524 174.220 176.600 0.240 0.000 0.939 100 K CA -1.758 54.654 56.287 0.208 0.000 0.809 100 K CB 2.473 35.115 32.500 0.238 0.000 1.121 100 K HN 0.016 nan 8.250 nan 0.000 0.425 101 P HA 0.165 nan 4.420 nan 0.000 0.275 101 P C -1.230 176.193 177.300 0.204 0.000 1.228 101 P CA -0.329 62.984 63.100 0.355 0.000 0.786 101 P CB 1.022 32.949 31.700 0.378 0.000 0.927 102 K N 1.293 121.752 120.400 0.099 0.000 2.501 102 K HA 0.389 4.709 4.320 0.001 0.000 0.252 102 K C -0.985 175.613 176.600 -0.004 0.000 0.934 102 K CA -1.061 55.200 56.287 -0.045 0.000 0.797 102 K CB 2.471 34.807 32.500 -0.272 0.000 1.270 102 K HN 0.138 nan 8.250 nan 0.000 0.431 103 V N 2.922 122.826 119.914 -0.016 0.000 2.488 103 V HA 0.104 4.224 4.120 0.001 0.000 0.277 103 V C 0.078 176.143 176.094 -0.048 0.000 1.046 103 V CA -0.228 62.062 62.300 -0.016 0.000 0.986 103 V CB 1.016 32.739 31.823 -0.167 0.000 0.989 103 V HN 0.695 nan 8.190 nan 0.000 0.475 104 Q N 4.310 124.098 119.800 -0.019 0.000 2.307 104 Q HA 0.687 5.027 4.340 0.001 0.000 0.262 104 Q C -0.832 175.144 176.000 -0.041 0.000 0.961 104 Q CA -0.457 55.304 55.803 -0.070 0.000 0.882 104 Q CB 1.873 30.578 28.738 -0.055 0.000 1.264 104 Q HN 0.773 nan 8.270 nan 0.000 0.446 105 V N -0.263 119.592 119.914 -0.098 0.000 3.156 105 V HA 0.719 4.840 4.120 0.001 0.000 0.310 105 V C -0.829 175.247 176.094 -0.030 0.000 1.234 105 V CA -0.928 61.334 62.300 -0.062 0.000 1.065 105 V CB 2.084 33.802 31.823 -0.174 0.000 1.088 105 V HN 0.652 nan 8.190 nan 0.000 0.451 106 S N 1.052 116.782 115.700 0.050 0.000 2.437 106 S HA 0.750 5.220 4.470 0.001 0.000 0.305 106 S C -1.429 173.302 174.600 0.218 0.000 1.109 106 S CA -0.216 58.039 58.200 0.092 0.000 1.099 106 S CB 0.826 64.079 63.200 0.087 0.000 1.004 106 S HN 0.945 nan 8.310 nan 0.000 0.475 107 Y N 2.658 122.991 120.300 0.054 0.000 2.331 107 Y HA 0.339 4.889 4.550 0.000 0.000 0.326 107 Y C -0.127 175.831 175.900 0.096 0.000 1.020 107 Y CA -1.520 56.662 58.100 0.137 0.000 1.136 107 Y CB 0.579 39.159 38.460 0.201 0.000 1.157 107 Y HN 0.804 nan 8.280 nan 0.000 0.444 108 K N 4.748 124.965 120.400 -0.305 0.000 3.148 108 K HA -0.226 4.095 4.320 0.001 0.000 0.267 108 K C 0.947 177.459 176.600 -0.146 0.000 0.996 108 K CA 1.056 57.147 56.287 -0.326 0.000 0.737 108 K CB -1.524 30.624 32.500 -0.586 0.000 1.308 108 K HN 1.393 nan 8.250 nan 0.000 0.470 109 G N -0.698 108.068 108.800 -0.057 0.000 2.212 109 G HA2 -0.314 3.646 3.960 0.001 0.000 0.266 109 G HA3 -0.314 3.646 3.960 0.001 0.000 0.266 109 G C -0.112 174.776 174.900 -0.021 0.000 0.978 109 G CA 0.904 45.987 45.100 -0.028 0.000 0.632 109 G HN 0.398 nan 8.290 nan 0.000 0.537 110 E N 0.299 120.485 120.200 -0.022 0.000 2.221 110 E HA 0.563 4.913 4.350 0.001 0.000 0.268 110 E C -0.373 176.225 176.600 -0.003 0.000 0.933 110 E CA -0.492 55.898 56.400 -0.017 0.000 0.809 110 E CB 1.211 30.895 29.700 -0.027 0.000 1.190 110 E HN 0.063 nan 8.360 nan 0.000 0.406 111 T N 3.179 117.715 114.554 -0.029 0.000 2.729 111 T HA 0.276 4.627 4.350 0.001 0.000 0.296 111 T C 0.036 174.670 174.700 -0.110 0.000 0.928 111 T CA -0.506 61.563 62.100 -0.052 0.000 1.045 111 T CB 0.297 69.133 68.868 -0.054 0.000 0.902 111 T HN -0.021 nan 8.240 nan 0.000 0.500 112 K N 1.825 122.129 120.400 -0.159 0.000 2.281 112 K HA 0.860 5.180 4.320 0.001 0.000 0.242 112 K C -0.656 175.644 176.600 -0.500 0.000 0.971 112 K CA -0.933 55.137 56.287 -0.362 0.000 0.834 112 K CB 2.390 34.646 32.500 -0.405 0.000 1.181 112 K HN 0.575 nan 8.250 nan 0.000 0.435 113 A N 1.783 124.162 122.820 -0.735 0.000 2.393 113 A HA 0.828 5.149 4.320 0.001 0.000 0.306 113 A C -1.484 175.564 177.584 -0.894 0.000 1.050 113 A CA -0.649 51.027 52.037 -0.602 0.000 0.724 113 A CB 0.633 19.393 19.000 -0.401 0.000 1.248 113 A HN 0.497 nan 8.150 nan 0.000 0.424 114 F N 0.475 120.238 119.950 -0.313 0.000 2.565 114 F HA 0.558 5.084 4.527 -0.001 0.000 0.313 114 F C -0.450 175.205 175.800 -0.242 0.000 1.091 114 F CA -0.564 57.276 58.000 -0.266 0.000 0.915 114 F CB 1.464 40.356 39.000 -0.179 0.000 1.208 114 F HN 0.550 nan 8.300 nan 0.000 0.453 115 Y N 2.442 122.817 120.300 0.125 0.000 2.357 115 Y HA 0.177 4.728 4.550 0.003 0.000 0.340 115 Y C -1.423 174.510 175.900 0.056 0.000 1.260 115 Y CA -1.455 56.684 58.100 0.066 0.000 1.425 115 Y CB 0.088 38.577 38.460 0.047 0.000 1.326 115 Y HN 0.372 nan 8.280 nan 0.000 0.580 116 P HA -0.202 nan 4.420 nan 0.000 0.216 116 P C 1.208 178.555 177.300 0.077 0.000 1.150 116 P CA 1.993 65.146 63.100 0.088 0.000 0.837 116 P CB 0.200 31.950 31.700 0.084 0.000 0.786 117 E N 0.523 120.787 120.200 0.106 0.000 2.204 117 E HA -0.208 4.143 4.350 0.001 0.000 0.194 117 E C 1.499 178.145 176.600 0.077 0.000 0.989 117 E CA 1.281 57.724 56.400 0.071 0.000 0.824 117 E CB -0.873 28.853 29.700 0.044 0.000 0.756 117 E HN 0.388 nan 8.360 nan 0.000 0.477 118 E N 0.405 120.685 120.200 0.132 0.000 2.112 118 E HA -0.055 4.296 4.350 0.001 0.000 0.190 118 E C 2.179 178.790 176.600 0.019 0.000 0.979 118 E CA 0.515 56.988 56.400 0.122 0.000 0.814 118 E CB 0.062 29.914 29.700 0.254 0.000 0.762 118 E HN 0.225 nan 8.360 nan 0.000 0.460 119 I N 1.049 121.613 120.570 -0.009 0.000 2.252 119 I HA -0.178 3.992 4.170 0.001 0.000 0.245 119 I C 2.215 178.281 176.117 -0.085 0.000 1.102 119 I CA 1.177 62.417 61.300 -0.100 0.000 1.385 119 I CB -0.945 36.976 38.000 -0.133 0.000 1.064 119 I HN -0.027 nan 8.210 nan 0.000 0.414 120 S N 0.962 116.639 115.700 -0.038 0.000 2.423 120 S HA -0.116 4.354 4.470 0.001 0.000 0.231 120 S C 2.128 176.716 174.600 -0.020 0.000 1.014 120 S CA 1.388 59.574 58.200 -0.023 0.000 0.965 120 S CB -0.224 62.982 63.200 0.011 0.000 0.785 120 S HN 0.637 nan 8.310 nan 0.000 0.495 121 S N 1.704 117.397 115.700 -0.012 0.000 2.402 121 S HA -0.020 4.450 4.470 0.001 0.000 0.229 121 S C 1.808 176.388 174.600 -0.034 0.000 1.021 121 S CA 0.839 59.033 58.200 -0.009 0.000 0.974 121 S CB -0.478 62.728 63.200 0.010 0.000 0.800 121 S HN 0.424 nan 8.310 nan 0.000 0.484 122 M N 0.939 120.499 119.600 -0.066 0.000 2.175 122 M HA 0.002 4.482 4.480 0.001 0.000 0.264 122 M C 2.223 178.470 176.300 -0.090 0.000 1.063 122 M CA 1.158 56.396 55.300 -0.102 0.000 1.119 122 M CB -0.519 31.973 32.600 -0.179 0.000 1.377 122 M HN 0.228 nan 8.290 nan 0.000 0.415 123 V N 0.716 120.584 119.914 -0.077 0.000 2.358 123 V HA -0.226 3.895 4.120 0.001 0.000 0.246 123 V C 2.253 178.326 176.094 -0.035 0.000 1.047 123 V CA 1.507 63.774 62.300 -0.056 0.000 1.035 123 V CB -0.649 31.149 31.823 -0.042 0.000 0.658 123 V HN 0.461 nan 8.190 nan 0.000 0.452 124 L N -0.385 120.823 121.223 -0.026 0.000 2.093 124 L HA -0.146 4.195 4.340 0.001 0.000 0.208 124 L C 2.621 179.481 176.870 -0.017 0.000 1.085 124 L CA 1.727 56.558 54.840 -0.014 0.000 0.755 124 L CB -0.962 41.094 42.059 -0.006 0.000 0.904 124 L HN 0.338 nan 8.230 nan 0.000 0.435 125 T N -0.535 114.005 114.554 -0.024 0.000 2.746 125 T HA -0.207 4.143 4.350 0.001 0.000 0.267 125 T C 1.906 176.591 174.700 -0.027 0.000 1.039 125 T CA 1.530 63.616 62.100 -0.023 0.000 1.142 125 T CB -0.078 68.773 68.868 -0.029 0.000 0.866 125 T HN 0.105 nan 8.240 nan 0.000 0.444 126 K N 1.116 121.494 120.400 -0.037 0.000 2.057 126 K HA 0.014 4.335 4.320 0.001 0.000 0.207 126 K C 2.052 178.637 176.600 -0.025 0.000 1.049 126 K CA 1.299 57.564 56.287 -0.036 0.000 0.931 126 K CB -0.378 32.093 32.500 -0.048 0.000 0.714 126 K HN 0.124 nan 8.250 nan 0.000 0.440 127 M N 1.080 120.667 119.600 -0.020 0.000 2.175 127 M HA -0.065 4.415 4.480 0.001 0.000 0.264 127 M C 2.069 178.361 176.300 -0.015 0.000 1.063 127 M CA 1.641 56.932 55.300 -0.015 0.000 1.119 127 M CB -1.006 31.588 32.600 -0.009 0.000 1.377 127 M HN 0.268 nan 8.290 nan 0.000 0.415 128 K N 0.739 121.132 120.400 -0.012 0.000 2.097 128 K HA -0.157 4.163 4.320 0.001 0.000 0.205 128 K C 1.651 178.245 176.600 -0.010 0.000 1.050 128 K CA 1.416 57.699 56.287 -0.007 0.000 0.938 128 K CB 0.055 32.554 32.500 -0.001 0.000 0.718 128 K HN 0.401 nan 8.250 nan 0.000 0.442 129 E N 0.448 120.640 120.200 -0.012 0.000 2.158 129 E HA -0.091 4.259 4.350 0.001 0.000 0.191 129 E C 2.032 178.625 176.600 -0.013 0.000 0.982 129 E CA 0.777 57.170 56.400 -0.013 0.000 0.823 129 E CB 0.004 29.696 29.700 -0.014 0.000 0.766 129 E HN 0.344 nan 8.360 nan 0.000 0.468 130 I N 1.191 121.752 120.570 -0.014 0.000 2.226 130 I HA -0.267 3.903 4.170 0.001 0.000 0.245 130 I C 2.477 178.592 176.117 -0.003 0.000 1.100 130 I CA 0.980 62.272 61.300 -0.013 0.000 1.374 130 I CB -0.176 37.809 38.000 -0.024 0.000 1.057 130 I HN 0.091 nan 8.210 nan 0.000 0.413 131 A N 0.243 123.057 122.820 -0.011 0.000 1.929 131 A HA -0.178 4.142 4.320 0.001 0.000 0.216 131 A C 2.169 179.742 177.584 -0.019 0.000 1.176 131 A CA 1.355 53.392 52.037 0.000 0.000 0.628 131 A CB -0.471 18.520 19.000 -0.015 0.000 0.816 131 A HN 0.414 nan 8.150 nan 0.000 0.444 132 E N -0.094 120.078 120.200 -0.046 0.000 2.106 132 E HA -0.070 4.280 4.350 0.001 0.000 0.192 132 E C 2.223 178.771 176.600 -0.086 0.000 0.984 132 E CA 0.818 57.162 56.400 -0.093 0.000 0.806 132 E CB -0.260 29.415 29.700 -0.042 0.000 0.750 132 E HN 0.613 nan 8.360 nan 0.000 0.458 133 A N 0.663 123.467 122.820 -0.026 0.000 1.972 133 A HA -0.205 4.116 4.320 0.001 0.000 0.219 133 A C 1.980 179.566 177.584 0.004 0.000 1.169 133 A CA 1.233 53.264 52.037 -0.009 0.000 0.635 133 A CB -0.529 18.478 19.000 0.012 0.000 0.810 133 A HN 0.391 nan 8.150 nan 0.000 0.446 134 Y N 0.133 120.365 120.300 -0.114 0.000 2.206 134 Y HA 0.050 4.600 4.550 -0.000 0.000 0.292 134 Y C 1.838 177.637 175.900 -0.169 0.000 1.123 134 Y CA 1.463 59.493 58.100 -0.116 0.000 1.142 134 Y CB -0.236 38.159 38.460 -0.109 0.000 1.006 134 Y HN 0.167 nan 8.280 nan 0.000 0.518 135 L N -0.517 120.495 121.223 -0.351 0.000 2.217 135 L HA 0.040 4.380 4.340 0.001 0.000 0.211 135 L C 1.957 178.475 176.870 -0.586 0.000 1.107 135 L CA 1.132 55.578 54.840 -0.656 0.000 0.783 135 L CB -0.778 40.692 42.059 -0.981 0.000 0.919 135 L HN 0.548 nan 8.230 nan 0.000 0.442 136 G N -0.618 107.972 108.800 -0.350 0.000 2.159 136 G HA2 -0.315 3.645 3.960 0.001 0.000 0.256 136 G HA3 -0.315 3.645 3.960 0.001 0.000 0.256 136 G C -0.001 174.895 174.900 -0.006 0.000 0.977 136 G CA 0.388 45.404 45.100 -0.140 0.000 0.652 136 G HN 0.472 nan 8.290 nan 0.000 0.531 137 Y N -2.225 118.059 120.300 -0.028 0.000 2.609 137 Y HA 0.777 5.327 4.550 -0.000 0.000 0.336 137 Y C -2.823 173.073 175.900 -0.007 0.000 1.129 137 Y CA -3.009 55.081 58.100 -0.017 0.000 1.040 137 Y CB 0.463 38.911 38.460 -0.020 0.000 1.310 137 Y HN 0.057 nan 8.280 nan 0.000 0.460 138 P HA 0.161 nan 4.420 nan 0.000 0.271 138 P C -0.692 176.733 177.300 0.209 0.000 1.216 138 P CA -0.030 63.162 63.100 0.154 0.000 0.771 138 P CB 1.907 33.668 31.700 0.101 0.000 0.864 139 V N 3.677 123.662 119.914 0.119 0.000 2.481 139 V HA 0.211 4.332 4.120 0.001 0.000 0.286 139 V C 1.273 177.411 176.094 0.074 0.000 1.042 139 V CA 0.299 62.667 62.300 0.113 0.000 0.928 139 V CB 1.110 32.970 31.823 0.061 0.000 0.986 139 V HN 0.636 nan 8.190 nan 0.000 0.462 140 T N 3.057 117.653 114.554 0.069 0.000 2.954 140 T HA 0.199 4.550 4.350 0.001 0.000 0.252 140 T C 0.413 175.133 174.700 0.033 0.000 0.983 140 T CA 0.069 62.195 62.100 0.043 0.000 0.941 140 T CB 0.133 69.022 68.868 0.035 0.000 1.141 140 T HN 0.655 nan 8.240 nan 0.000 0.500 141 N N 0.857 119.580 118.700 0.037 0.000 2.314 141 N HA 0.743 5.484 4.740 0.001 0.000 0.304 141 N C -1.151 174.374 175.510 0.024 0.000 1.073 141 N CA -0.504 52.562 53.050 0.026 0.000 0.822 141 N CB 2.012 40.513 38.487 0.023 0.000 1.280 141 N HN 0.297 nan 8.380 nan 0.000 0.489 142 A N 0.707 123.536 122.820 0.015 0.000 2.604 142 A HA 0.633 4.953 4.320 0.001 0.000 0.295 142 A C -1.635 175.949 177.584 0.001 0.000 1.067 142 A CA -0.536 51.507 52.037 0.009 0.000 0.683 142 A CB 1.119 20.124 19.000 0.009 0.000 1.281 142 A HN 0.393 nan 8.150 nan 0.000 0.407 143 V N 2.157 122.068 119.914 -0.004 0.000 2.417 143 V HA 0.507 4.628 4.120 0.001 0.000 0.291 143 V C -0.499 175.586 176.094 -0.015 0.000 1.024 143 V CA -0.160 62.132 62.300 -0.013 0.000 0.861 143 V CB 1.182 32.993 31.823 -0.019 0.000 0.985 143 V HN 0.658 nan 8.190 nan 0.000 0.436 144 I N 4.302 124.862 120.570 -0.018 0.000 2.474 144 I HA 0.506 4.677 4.170 0.001 0.000 0.294 144 I C 0.472 176.564 176.117 -0.041 0.000 1.005 144 I CA -0.421 60.866 61.300 -0.022 0.000 1.113 144 I CB 2.469 40.464 38.000 -0.009 0.000 1.289 144 I HN 0.668 nan 8.210 nan 0.000 0.436 145 T N 2.946 117.464 114.554 -0.060 0.000 2.934 145 T HA 0.796 5.146 4.350 0.001 0.000 0.283 145 T C -0.265 174.337 174.700 -0.163 0.000 1.005 145 T CA -0.645 61.393 62.100 -0.103 0.000 1.041 145 T CB 1.884 70.691 68.868 -0.102 0.000 1.042 145 T HN 0.532 nan 8.240 nan 0.000 0.505 146 V N -2.629 117.133 119.914 -0.252 0.000 3.147 146 V HA 0.742 4.862 4.120 0.001 0.000 0.306 146 V C -3.328 172.398 176.094 -0.612 0.000 1.209 146 V CA -3.132 58.864 62.300 -0.507 0.000 1.023 146 V CB 1.446 33.036 31.823 -0.389 0.000 1.059 146 V HN 0.688 nan 8.190 nan 0.000 0.435 147 P HA 0.315 nan 4.420 nan 0.000 0.269 147 P C 0.730 177.651 177.300 -0.630 0.000 1.209 147 P CA 0.624 63.192 63.100 -0.886 0.000 0.776 147 P CB 1.059 31.864 31.700 -1.493 0.000 0.876 148 A N 2.858 125.454 122.820 -0.374 0.000 2.019 148 A HA -0.211 4.109 4.320 0.001 0.000 0.219 148 A C 1.553 179.113 177.584 -0.039 0.000 1.164 148 A CA 1.672 53.620 52.037 -0.149 0.000 0.644 148 A CB -1.640 17.330 19.000 -0.049 0.000 0.805 148 A HN 0.755 nan 8.150 nan 0.000 0.449 149 Y N -3.915 116.417 120.300 0.052 0.000 2.546 149 Y HA 0.435 4.986 4.550 0.001 0.000 0.287 149 Y C 0.270 176.304 175.900 0.223 0.000 1.158 149 Y CA -1.668 56.497 58.100 0.108 0.000 1.307 149 Y CB -0.747 37.761 38.460 0.080 0.000 1.036 149 Y HN 0.064 nan 8.280 nan 0.000 0.532 150 F N 4.454 124.306 119.950 -0.164 0.000 2.602 150 F HA 0.052 4.579 4.527 -0.000 0.000 0.385 150 F C 0.778 176.580 175.800 0.005 0.000 1.063 150 F CA -0.926 57.035 58.000 -0.064 0.000 1.233 150 F CB -0.194 38.721 39.000 -0.143 0.000 1.067 150 F HN 0.331 nan 8.300 nan 0.000 0.564 151 N N 1.689 120.427 118.700 0.063 0.000 2.366 151 N HA 0.068 4.808 4.740 0.001 0.000 0.277 151 N C 0.563 176.078 175.510 0.007 0.000 1.275 151 N CA -0.343 52.727 53.050 0.033 0.000 0.964 151 N CB 0.208 38.699 38.487 0.005 0.000 1.167 151 N HN 0.357 nan 8.380 nan 0.000 0.568 152 D N -0.836 119.567 120.400 0.005 0.000 2.149 152 D HA -0.097 4.543 4.640 0.001 0.000 0.198 152 D C 1.517 177.804 176.300 -0.020 0.000 0.990 152 D CA 1.280 55.281 54.000 0.002 0.000 0.839 152 D CB -0.364 40.438 40.800 0.003 0.000 0.948 152 D HN 0.519 nan 8.370 nan 0.000 0.460 153 S N 0.388 116.061 115.700 -0.045 0.000 2.355 153 S HA -0.137 4.333 4.470 0.001 0.000 0.222 153 S C 1.926 176.465 174.600 -0.100 0.000 1.031 153 S CA 0.803 58.966 58.200 -0.063 0.000 0.993 153 S CB -0.146 63.016 63.200 -0.064 0.000 0.859 153 S HN 0.348 nan 8.310 nan 0.000 0.453 154 Q N 0.537 120.221 119.800 -0.194 0.000 2.124 154 Q HA -0.020 4.320 4.340 0.001 0.000 0.202 154 Q C 2.360 178.301 176.000 -0.099 0.000 0.977 154 Q CA 1.014 56.594 55.803 -0.371 0.000 0.850 154 Q CB -0.114 27.983 28.738 -1.068 0.000 0.901 154 Q HN 0.429 nan 8.270 nan 0.000 0.429 155 R N 0.261 120.776 120.500 0.024 0.000 2.090 155 R HA -0.116 4.224 4.340 0.001 0.000 0.228 155 R C 2.317 178.650 176.300 0.055 0.000 1.110 155 R CA 1.111 57.281 56.100 0.117 0.000 0.973 155 R CB -0.145 30.213 30.300 0.096 0.000 0.869 155 R HN 0.304 nan 8.270 nan 0.000 0.440 156 Q N 0.682 120.491 119.800 0.014 0.000 2.050 156 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 156 Q C 2.031 178.030 176.000 -0.000 0.000 0.980 156 Q CA 1.690 57.495 55.803 0.002 0.000 0.840 156 Q CB -0.067 28.662 28.738 -0.014 0.000 0.898 156 Q HN 0.352 nan 8.270 nan 0.000 0.424 157 A N 0.011 122.824 122.820 -0.011 0.000 1.933 157 A HA -0.158 4.162 4.320 0.001 0.000 0.218 157 A C 2.189 179.788 177.584 0.024 0.000 1.175 157 A CA 1.903 53.934 52.037 -0.009 0.000 0.628 157 A CB -0.864 18.121 19.000 -0.026 0.000 0.814 157 A HN 0.486 nan 8.150 nan 0.000 0.444 158 T N -0.513 114.076 114.554 0.059 0.000 2.821 158 T HA -0.106 4.244 4.350 0.001 0.000 0.267 158 T C 1.993 176.723 174.700 0.049 0.000 1.046 158 T CA 1.497 63.648 62.100 0.085 0.000 1.139 158 T CB -0.130 68.832 68.868 0.156 0.000 0.871 158 T HN 0.573 nan 8.240 nan 0.000 0.454 159 K N 0.854 121.276 120.400 0.038 0.000 2.097 159 K HA -0.152 4.169 4.320 0.001 0.000 0.205 159 K C 1.540 178.148 176.600 0.014 0.000 1.050 159 K CA 1.447 57.747 56.287 0.022 0.000 0.938 159 K CB -0.133 32.377 32.500 0.017 0.000 0.718 159 K HN 0.174 nan 8.250 nan 0.000 0.442 160 D N 0.641 121.047 120.400 0.010 0.000 2.144 160 D HA -0.109 4.531 4.640 0.001 0.000 0.200 160 D C 1.753 178.060 176.300 0.012 0.000 0.978 160 D CA 1.192 55.194 54.000 0.003 0.000 0.833 160 D CB -0.120 40.672 40.800 -0.013 0.000 0.961 160 D HN 0.336 nan 8.370 nan 0.000 0.470 161 A N 0.728 123.559 122.820 0.019 0.000 1.933 161 A HA -0.037 4.283 4.320 0.001 0.000 0.218 161 A C 2.361 179.955 177.584 0.017 0.000 1.175 161 A CA 2.046 54.096 52.037 0.023 0.000 0.628 161 A CB -0.988 18.029 19.000 0.029 0.000 0.814 161 A HN 0.308 nan 8.150 nan 0.000 0.444 162 G N -0.654 108.156 108.800 0.016 0.000 2.402 162 G HA2 -0.064 3.896 3.960 0.001 0.000 0.216 162 G HA3 -0.064 3.896 3.960 0.001 0.000 0.216 162 G C 1.492 176.399 174.900 0.012 0.000 1.162 162 G CA 1.142 46.249 45.100 0.012 0.000 0.777 162 G HN 0.307 nan 8.290 nan 0.000 0.539 163 V N 1.309 121.230 119.914 0.012 0.000 2.343 163 V HA -0.160 3.960 4.120 0.001 0.000 0.247 163 V C 2.776 178.879 176.094 0.014 0.000 1.051 163 V CA 1.500 63.806 62.300 0.011 0.000 1.036 163 V CB -0.391 31.437 31.823 0.008 0.000 0.654 163 V HN 0.394 nan 8.190 nan 0.000 0.451 164 I N 0.636 121.216 120.570 0.017 0.000 2.361 164 I HA -0.207 3.963 4.170 0.001 0.000 0.251 164 I C 2.449 178.578 176.117 0.019 0.000 1.133 164 I CA 1.438 62.752 61.300 0.023 0.000 1.413 164 I CB -0.475 37.544 38.000 0.033 0.000 1.073 164 I HN 0.291 nan 8.210 nan 0.000 0.424 165 A N 0.343 123.171 122.820 0.013 0.000 2.209 165 A HA 0.223 4.544 4.320 0.001 0.000 0.212 165 A C 1.802 179.392 177.584 0.011 0.000 1.158 165 A CA 0.901 52.943 52.037 0.008 0.000 0.742 165 A CB -0.644 18.358 19.000 0.003 0.000 0.790 165 A HN 0.597 nan 8.150 nan 0.000 0.472 166 G N -1.516 107.292 108.800 0.014 0.000 2.142 166 G HA2 -0.168 3.793 3.960 0.001 0.000 0.225 166 G HA3 -0.168 3.793 3.960 0.001 0.000 0.225 166 G C -0.161 174.748 174.900 0.016 0.000 1.015 166 G CA 0.186 45.295 45.100 0.015 0.000 0.716 166 G HN 0.443 nan 8.290 nan 0.000 0.508 167 L N 0.421 121.652 121.223 0.014 0.000 2.334 167 L HA 0.465 4.805 4.340 0.001 0.000 0.276 167 L C 0.510 177.388 176.870 0.012 0.000 1.014 167 L CA -0.986 53.863 54.840 0.014 0.000 0.815 167 L CB 1.778 43.844 42.059 0.013 0.000 1.268 167 L HN 0.254 nan 8.230 nan 0.000 0.428 168 N N 2.314 121.022 118.700 0.013 0.000 2.415 168 N HA 0.138 4.878 4.740 0.001 0.000 0.246 168 N C -0.907 174.608 175.510 0.008 0.000 1.078 168 N CA -0.495 52.561 53.050 0.010 0.000 0.942 168 N CB 1.241 39.734 38.487 0.010 0.000 1.140 168 N HN 0.311 nan 8.380 nan 0.000 0.501 169 V N 6.528 126.446 119.914 0.007 0.000 2.364 169 V HA -0.004 4.116 4.120 0.001 0.000 0.252 169 V C 1.849 177.944 176.094 0.002 0.000 1.075 169 V CA -0.060 62.243 62.300 0.004 0.000 1.033 169 V CB 0.185 32.011 31.823 0.005 0.000 1.116 169 V HN 0.713 nan 8.190 nan 0.000 0.488 170 L N 3.384 124.607 121.223 0.000 0.000 2.042 170 L HA -0.035 4.305 4.340 0.001 0.000 0.210 170 L C 1.337 178.204 176.870 -0.005 0.000 1.076 170 L CA 1.551 56.389 54.840 -0.002 0.000 0.749 170 L CB -0.182 41.874 42.059 -0.004 0.000 0.893 170 L HN 0.633 nan 8.230 nan 0.000 0.432 171 R N -0.954 119.541 120.500 -0.008 0.000 2.739 171 R HA 0.328 4.668 4.340 0.001 0.000 0.266 171 R C -1.876 174.415 176.300 -0.016 0.000 1.044 171 R CA -0.679 55.413 56.100 -0.012 0.000 0.885 171 R CB 1.459 31.749 30.300 -0.017 0.000 1.260 171 R HN -0.195 nan 8.270 nan 0.000 0.477 172 I N 5.912 126.473 120.570 -0.016 0.000 2.330 172 I HA 0.366 4.537 4.170 0.001 0.000 0.289 172 I C 0.282 176.375 176.117 -0.040 0.000 1.001 172 I CA -0.515 60.773 61.300 -0.020 0.000 1.193 172 I CB 0.986 38.987 38.000 0.002 0.000 1.345 172 I HN 0.524 nan 8.210 nan 0.000 0.461 173 I N 3.771 124.302 120.570 -0.065 0.000 2.693 173 I HA 0.581 4.752 4.170 0.001 0.000 0.303 173 I C -0.077 175.963 176.117 -0.128 0.000 1.025 173 I CA -0.919 60.323 61.300 -0.096 0.000 1.086 173 I CB 1.841 39.774 38.000 -0.112 0.000 1.268 173 I HN 0.257 nan 8.210 nan 0.000 0.440 174 N N 3.508 122.118 118.700 -0.150 0.000 2.492 174 N HA 0.046 4.787 4.740 0.001 0.000 0.260 174 N C 0.592 175.995 175.510 -0.177 0.000 1.215 174 N CA 0.071 53.017 53.050 -0.173 0.000 0.923 174 N CB 1.095 39.490 38.487 -0.154 0.000 1.092 174 N HN 0.715 nan 8.380 nan 0.000 0.448 175 E N 2.141 122.231 120.200 -0.185 0.000 2.058 175 E HA -0.165 4.185 4.350 0.001 0.000 0.194 175 E C -0.777 175.761 176.600 -0.103 0.000 0.997 175 E CA 1.219 57.534 56.400 -0.142 0.000 0.801 175 E CB -0.543 29.062 29.700 -0.158 0.000 0.746 175 E HN 0.601 nan 8.360 nan 0.000 0.450 176 P HA -0.123 nan 4.420 nan 0.000 0.218 176 P C 1.127 178.381 177.300 -0.076 0.000 1.149 176 P CA 1.395 64.464 63.100 -0.052 0.000 0.817 176 P CB 0.028 31.709 31.700 -0.033 0.000 0.785 177 T N 0.179 114.616 114.554 -0.195 0.000 2.777 177 T HA -0.018 4.332 4.350 0.001 0.000 0.266 177 T C 2.098 176.610 174.700 -0.313 0.000 1.040 177 T CA 1.540 63.370 62.100 -0.450 0.000 1.141 177 T CB -0.723 67.746 68.868 -0.665 0.000 0.868 177 T HN 0.078 nan 8.240 nan 0.000 0.444 178 A N 1.488 124.199 122.820 -0.181 0.000 1.902 178 A HA 0.150 4.471 4.320 0.001 0.000 0.217 178 A C 2.627 180.207 177.584 -0.008 0.000 1.181 178 A CA 1.798 53.783 52.037 -0.086 0.000 0.623 178 A CB -1.056 17.907 19.000 -0.063 0.000 0.818 178 A HN 0.498 nan 8.150 nan 0.000 0.443 179 A N -0.133 122.693 122.820 0.010 0.000 1.902 179 A HA 0.164 4.484 4.320 0.001 0.000 0.217 179 A C 2.505 180.187 177.584 0.163 0.000 1.181 179 A CA 2.077 54.164 52.037 0.083 0.000 0.623 179 A CB -0.999 18.055 19.000 0.091 0.000 0.818 179 A HN 1.031 nan 8.150 nan 0.000 0.443 180 A N 0.032 122.939 122.820 0.146 0.000 1.877 180 A HA -0.097 4.223 4.320 0.001 0.000 0.216 180 A C 2.111 179.845 177.584 0.250 0.000 1.186 180 A CA 1.542 53.726 52.037 0.245 0.000 0.620 180 A CB -0.649 18.584 19.000 0.389 0.000 0.822 180 A HN 0.489 nan 8.150 nan 0.000 0.443 181 I N -0.133 120.546 120.570 0.182 0.000 2.264 181 I HA -0.313 3.858 4.170 0.001 0.000 0.248 181 I C 2.937 179.131 176.117 0.128 0.000 1.111 181 I CA 0.980 62.377 61.300 0.163 0.000 1.382 181 I CB -0.316 37.731 38.000 0.079 0.000 1.060 181 I HN 0.379 nan 8.210 nan 0.000 0.418 182 A N 0.110 122.976 122.820 0.078 0.000 1.908 182 A HA -0.233 4.087 4.320 0.001 0.000 0.218 182 A C 1.866 179.284 177.584 -0.277 0.000 1.181 182 A CA 1.613 53.601 52.037 -0.081 0.000 0.627 182 A CB -0.889 17.941 19.000 -0.283 0.000 0.818 182 A HN 0.484 nan 8.150 nan 0.000 0.445 183 Y N -0.494 119.775 120.300 -0.051 0.000 2.462 183 Y HA 0.340 4.891 4.550 0.001 0.000 0.293 183 Y C 1.794 177.702 175.900 0.015 0.000 1.195 183 Y CA 0.179 58.252 58.100 -0.044 0.000 1.276 183 Y CB -0.213 38.223 38.460 -0.040 0.000 1.082 183 Y HN 0.457 nan 8.280 nan 0.000 0.514 184 G N 0.265 109.154 108.800 0.148 0.000 2.166 184 G HA2 -0.332 3.628 3.960 0.001 0.000 0.260 184 G HA3 -0.332 3.628 3.960 0.001 0.000 0.260 184 G C 0.961 175.930 174.900 0.115 0.000 0.986 184 G CA 0.652 45.827 45.100 0.125 0.000 0.683 184 G HN 0.491 nan 8.290 nan 0.000 0.527 185 L N 0.865 122.176 121.223 0.148 0.000 2.549 185 L HA 0.034 4.375 4.340 0.001 0.000 0.229 185 L C 2.619 179.509 176.870 0.033 0.000 1.158 185 L CA 1.238 56.135 54.840 0.094 0.000 0.842 185 L CB -0.337 41.794 42.059 0.119 0.000 0.952 185 L HN 0.507 nan 8.230 nan 0.000 0.452 186 D N 0.248 120.715 120.400 0.113 0.000 2.219 186 D HA -0.186 4.454 4.640 0.001 0.000 0.205 186 D C 1.064 177.331 176.300 -0.054 0.000 0.970 186 D CA 0.595 54.611 54.000 0.028 0.000 0.851 186 D CB -0.125 40.845 40.800 0.285 0.000 0.943 186 D HN 0.144 nan 8.370 nan 0.000 0.488 187 R N 0.910 121.407 120.500 -0.004 0.000 2.891 187 R HA 0.397 4.737 4.340 0.001 0.000 0.248 187 R C 0.058 176.332 176.300 -0.045 0.000 1.439 187 R CA 0.437 56.526 56.100 -0.018 0.000 1.288 187 R CB -0.079 30.226 30.300 0.009 0.000 1.212 187 R HN 0.234 nan 8.270 nan 0.000 0.605 188 T N 0.185 114.688 114.554 -0.085 0.000 2.801 188 T HA 0.527 4.878 4.350 0.001 0.000 0.306 188 T C 0.560 175.209 174.700 -0.085 0.000 1.020 188 T CA -0.747 61.293 62.100 -0.100 0.000 0.948 188 T CB 0.853 69.633 68.868 -0.145 0.000 0.962 188 T HN 0.428 nan 8.240 nan 0.000 0.465 189 G N 1.045 109.803 108.800 -0.070 0.000 2.372 189 G HA2 0.663 4.624 3.960 0.001 0.000 0.283 189 G HA3 0.663 4.624 3.960 0.001 0.000 0.283 189 G C 0.525 175.385 174.900 -0.066 0.000 1.177 189 G CA 0.317 45.382 45.100 -0.058 0.000 0.842 189 G HN 1.705 nan 8.290 nan 0.000 0.503 190 K N 0.228 120.595 120.400 -0.054 0.000 3.851 190 K HA 0.367 4.688 4.320 0.001 0.000 0.284 190 K C 1.562 178.126 176.600 -0.060 0.000 1.048 190 K CA 1.361 57.618 56.287 -0.050 0.000 0.862 190 K CB -1.723 30.750 32.500 -0.045 0.000 1.439 190 K HN 3.162 nan 8.250 nan 0.000 0.446 191 G N -0.779 107.987 108.800 -0.056 0.000 2.685 191 G HA2 0.027 3.987 3.960 0.001 0.000 0.387 191 G HA3 0.027 3.987 3.960 0.001 0.000 0.387 191 G C -0.394 174.464 174.900 -0.071 0.000 1.324 191 G CA -0.024 45.044 45.100 -0.053 0.000 0.878 191 G HN 1.399 nan 8.290 nan 0.000 0.527 192 E N 0.262 120.434 120.200 -0.048 0.000 2.354 192 E HA 0.502 4.852 4.350 0.001 0.000 0.269 192 E C 0.460 177.035 176.600 -0.041 0.000 1.036 192 E CA 0.016 56.393 56.400 -0.039 0.000 0.876 192 E CB 0.839 30.541 29.700 0.003 0.000 1.009 192 E HN 0.475 nan 8.360 nan 0.000 0.416 193 R N 2.010 122.488 120.500 -0.038 0.000 2.628 193 R HA 0.282 4.623 4.340 0.001 0.000 0.288 193 R C -0.967 175.448 176.300 0.192 0.000 0.980 193 R CA -0.732 55.381 56.100 0.022 0.000 0.891 193 R CB 1.589 31.779 30.300 -0.184 0.000 1.188 193 R HN 0.532 nan 8.270 nan 0.000 0.450 194 N N 1.075 120.025 118.700 0.417 0.000 2.422 194 N HA 0.323 5.063 4.740 0.001 0.000 0.266 194 N C -1.103 174.481 175.510 0.123 0.000 1.007 194 N CA -0.495 52.653 53.050 0.164 0.000 0.941 194 N CB 1.957 40.478 38.487 0.057 0.000 1.115 194 N HN 0.056 nan 8.380 nan 0.000 0.492 195 V N 2.949 122.914 119.914 0.086 0.000 2.540 195 V HA 0.359 4.480 4.120 0.001 0.000 0.302 195 V C -0.369 175.755 176.094 0.049 0.000 1.035 195 V CA -0.836 61.498 62.300 0.057 0.000 0.873 195 V CB 1.738 33.607 31.823 0.077 0.000 0.992 195 V HN 0.539 nan 8.190 nan 0.000 0.428 196 L N 5.941 127.167 121.223 0.005 0.000 2.287 196 L HA 0.606 4.946 4.340 0.001 0.000 0.287 196 L C -0.873 176.019 176.870 0.036 0.000 1.022 196 L CA -0.389 54.470 54.840 0.032 0.000 0.814 196 L CB 0.914 42.990 42.059 0.028 0.000 1.217 196 L HN 0.453 nan 8.230 nan 0.000 0.420 197 I N 5.536 126.148 120.570 0.071 0.000 2.312 197 I HA 0.185 4.355 4.170 0.001 0.000 0.290 197 I C -0.560 175.639 176.117 0.136 0.000 1.008 197 I CA -0.147 61.203 61.300 0.084 0.000 1.226 197 I CB 0.927 38.959 38.000 0.053 0.000 1.371 197 I HN 0.535 nan 8.210 nan 0.000 0.468 198 F N 6.403 126.368 119.950 0.024 0.000 2.308 198 F HA 0.337 4.865 4.527 0.001 0.000 0.370 198 F C -0.083 175.791 175.800 0.123 0.000 1.100 198 F CA -0.481 57.574 58.000 0.092 0.000 1.108 198 F CB 0.524 39.596 39.000 0.120 0.000 1.293 198 F HN 0.393 nan 8.300 nan 0.000 0.478 199 D N 6.659 127.002 120.400 -0.096 0.000 2.441 199 D HA 0.251 4.891 4.640 0.001 0.000 0.231 199 D C -1.699 174.625 176.300 0.040 0.000 1.073 199 D CA -0.330 53.664 54.000 -0.009 0.000 0.850 199 D CB 1.194 41.977 40.800 -0.029 0.000 1.062 199 D HN 0.474 nan 8.370 nan 0.000 0.524 200 L N 4.576 125.881 121.223 0.136 0.000 2.318 200 L HA 0.746 5.086 4.340 0.001 0.000 0.277 200 L C 0.329 177.298 176.870 0.165 0.000 1.008 200 L CA -0.233 54.730 54.840 0.204 0.000 0.846 200 L CB 1.227 43.394 42.059 0.180 0.000 1.220 200 L HN 0.420 nan 8.230 nan 0.000 0.423 201 G N 2.322 111.204 108.800 0.138 0.000 2.849 201 G HA2 0.422 4.382 3.960 0.001 0.000 0.174 201 G HA3 0.422 4.382 3.960 0.001 0.000 0.174 201 G C 0.638 175.603 174.900 0.108 0.000 1.370 201 G CA -0.029 45.141 45.100 0.118 0.000 1.040 201 G HN 0.674 nan 8.290 nan 0.000 0.582 202 G N -1.287 107.590 108.800 0.130 0.000 2.494 202 G HA2 0.331 4.292 3.960 0.001 0.000 0.216 202 G HA3 0.331 4.292 3.960 0.001 0.000 0.216 202 G C 1.101 176.057 174.900 0.094 0.000 1.140 202 G CA 1.442 46.623 45.100 0.135 0.000 0.801 202 G HN 1.132 nan 8.290 nan 0.000 0.536 203 G N -0.938 107.927 108.800 0.109 0.000 3.040 203 G HA2 0.375 4.335 3.960 0.001 0.000 0.214 203 G HA3 0.375 4.335 3.960 0.001 0.000 0.214 203 G C 0.328 175.281 174.900 0.088 0.000 1.093 203 G CA 0.910 46.073 45.100 0.105 0.000 0.931 203 G HN 0.702 nan 8.290 nan 0.000 0.632 204 T N -2.045 112.565 114.554 0.094 0.000 2.896 204 T HA 0.693 5.043 4.350 0.001 0.000 0.297 204 T C -1.738 173.052 174.700 0.149 0.000 1.108 204 T CA -0.933 61.221 62.100 0.091 0.000 1.004 204 T CB 2.716 71.638 68.868 0.089 0.000 1.159 204 T HN 0.189 nan 8.240 nan 0.000 0.499 205 F N 1.685 121.605 119.950 -0.050 0.000 2.477 205 F HA 0.625 5.153 4.527 0.001 0.000 0.335 205 F C -1.380 174.362 175.800 -0.097 0.000 1.130 205 F CA -1.453 56.488 58.000 -0.098 0.000 0.948 205 F CB 1.359 40.298 39.000 -0.102 0.000 1.154 205 F HN 0.671 nan 8.300 nan 0.000 0.439 206 D N 5.650 125.692 120.400 -0.597 0.000 2.787 206 D HA 0.460 5.100 4.640 0.001 0.000 0.246 206 D C -1.278 174.620 176.300 -0.671 0.000 1.150 206 D CA -0.293 53.384 54.000 -0.537 0.000 0.864 206 D CB 3.074 43.776 40.800 -0.162 0.000 1.481 206 D HN 0.245 nan 8.370 nan 0.000 0.509 207 V N 1.667 121.252 119.914 -0.549 0.000 2.444 207 V HA 0.397 4.518 4.120 0.001 0.000 0.294 207 V C -0.267 175.756 176.094 -0.118 0.000 1.022 207 V CA -0.380 61.735 62.300 -0.309 0.000 0.850 207 V CB 1.777 33.450 31.823 -0.250 0.000 0.992 207 V HN 0.495 nan 8.190 nan 0.000 0.426 208 S N 5.589 121.268 115.700 -0.035 0.000 2.521 208 S HA 0.708 5.178 4.470 0.001 0.000 0.295 208 S C -0.625 174.005 174.600 0.050 0.000 1.098 208 S CA -0.478 57.728 58.200 0.010 0.000 0.999 208 S CB 1.729 64.933 63.200 0.008 0.000 1.034 208 S HN 0.539 nan 8.310 nan 0.000 0.483 209 I N 3.610 124.218 120.570 0.063 0.000 2.382 209 I HA 0.409 4.580 4.170 0.001 0.000 0.286 209 I C -0.970 175.200 176.117 0.087 0.000 1.002 209 I CA -0.509 60.839 61.300 0.080 0.000 1.135 209 I CB 1.056 39.108 38.000 0.085 0.000 1.288 209 I HN 0.335 nan 8.210 nan 0.000 0.448 210 L N 5.438 126.724 121.223 0.106 0.000 2.330 210 L HA 0.634 4.974 4.340 0.001 0.000 0.271 210 L C -0.233 176.700 176.870 0.106 0.000 1.013 210 L CA -0.602 54.322 54.840 0.139 0.000 0.816 210 L CB 2.073 44.273 42.059 0.236 0.000 1.287 210 L HN 0.426 nan 8.230 nan 0.000 0.435 211 T N 2.948 117.553 114.554 0.084 0.000 2.809 211 T HA 0.591 4.941 4.350 0.001 0.000 0.284 211 T C -0.285 174.387 174.700 -0.047 0.000 0.992 211 T CA -0.248 61.872 62.100 0.034 0.000 0.957 211 T CB 0.879 69.771 68.868 0.039 0.000 0.942 211 T HN 0.272 nan 8.240 nan 0.000 0.439 212 I N 2.978 123.466 120.570 -0.137 0.000 2.330 212 I HA 0.349 4.519 4.170 0.001 0.000 0.289 212 I C -0.217 175.773 176.117 -0.212 0.000 1.001 212 I CA -0.615 60.485 61.300 -0.334 0.000 1.193 212 I CB 1.241 38.930 38.000 -0.519 0.000 1.345 212 I HN 0.446 nan 8.210 nan 0.000 0.461 213 D N 5.613 125.903 120.400 -0.184 0.000 2.460 213 D HA 0.265 4.905 4.640 0.001 0.000 0.268 213 D C 0.270 176.504 176.300 -0.111 0.000 1.153 213 D CA 0.632 54.564 54.000 -0.112 0.000 0.929 213 D CB 0.526 41.289 40.800 -0.063 0.000 1.015 213 D HN 0.769 nan 8.370 nan 0.000 0.502 214 D N 1.218 121.544 120.400 -0.123 0.000 2.718 214 D HA 0.031 4.671 4.640 0.001 0.000 0.242 214 D C 1.191 177.435 176.300 -0.093 0.000 1.123 214 D CA 1.205 55.149 54.000 -0.093 0.000 0.690 214 D CB -2.079 38.687 40.800 -0.057 0.000 1.059 214 D HN 1.032 nan 8.370 nan 0.000 0.429 215 G N -1.620 107.086 108.800 -0.156 0.000 2.253 215 G HA2 -0.136 3.825 3.960 0.001 0.000 0.251 215 G HA3 -0.136 3.825 3.960 0.001 0.000 0.251 215 G C 0.459 175.316 174.900 -0.071 0.000 0.998 215 G CA 0.316 45.355 45.100 -0.102 0.000 0.621 215 G HN 1.610 nan 8.290 nan 0.000 0.524 216 I N 1.494 122.000 120.570 -0.107 0.000 2.315 216 I HA 0.500 4.670 4.170 0.001 0.000 0.291 216 I C 0.030 176.104 176.117 -0.072 0.000 1.006 216 I CA -0.810 60.489 61.300 -0.003 0.000 1.265 216 I CB 0.609 38.614 38.000 0.007 0.000 1.387 216 I HN -0.045 nan 8.210 nan 0.000 0.475 217 F N 4.689 124.646 119.950 0.012 0.000 2.397 217 F HA 0.451 4.979 4.527 0.001 0.000 0.331 217 F C 0.488 176.298 175.800 0.017 0.000 1.090 217 F CA -0.427 57.582 58.000 0.016 0.000 1.065 217 F CB 1.128 40.136 39.000 0.014 0.000 1.184 217 F HN 0.417 nan 8.300 nan 0.000 0.499 218 E N 1.435 121.760 120.200 0.208 0.000 2.278 218 E HA 0.428 4.779 4.350 0.001 0.000 0.272 218 E C -1.860 174.816 176.600 0.126 0.000 0.890 218 E CA -0.645 55.834 56.400 0.131 0.000 0.770 218 E CB 1.949 31.696 29.700 0.079 0.000 1.212 218 E HN 0.390 nan 8.360 nan 0.000 0.415 219 V N 6.367 126.342 119.914 0.102 0.000 2.387 219 V HA 0.083 4.203 4.120 0.001 0.000 0.260 219 V C 1.210 177.346 176.094 0.070 0.000 1.054 219 V CA -0.218 62.133 62.300 0.085 0.000 0.967 219 V CB 0.765 32.627 31.823 0.065 0.000 1.036 219 V HN 0.663 nan 8.190 nan 0.000 0.481 220 K N 3.252 123.694 120.400 0.070 0.000 2.167 220 K HA 0.283 4.604 4.320 0.001 0.000 0.203 220 K C 0.619 177.252 176.600 0.054 0.000 1.052 220 K CA 1.061 57.383 56.287 0.060 0.000 0.956 220 K CB 0.393 32.929 32.500 0.061 0.000 0.735 220 K HN 0.781 nan 8.250 nan 0.000 0.451 221 A N 0.469 123.322 122.820 0.055 0.000 2.599 221 A HA 0.463 4.783 4.320 0.001 0.000 0.294 221 A C -0.919 176.688 177.584 0.039 0.000 1.055 221 A CA -0.640 51.424 52.037 0.046 0.000 0.683 221 A CB 1.171 20.200 19.000 0.047 0.000 1.278 221 A HN 0.105 nan 8.150 nan 0.000 0.412 222 T N -1.117 113.453 114.554 0.027 0.000 2.909 222 T HA 1.021 5.371 4.350 0.001 0.000 0.299 222 T C -0.328 174.357 174.700 -0.025 0.000 1.073 222 T CA -0.010 62.095 62.100 0.008 0.000 0.999 222 T CB 1.640 70.537 68.868 0.050 0.000 1.098 222 T HN 2.524 nan 8.240 nan 0.000 0.477 223 A N 0.281 123.052 122.820 -0.083 0.000 2.564 223 A HA 1.061 5.382 4.320 0.001 0.000 0.291 223 A C 0.064 177.508 177.584 -0.234 0.000 1.102 223 A CA -0.201 51.768 52.037 -0.112 0.000 0.660 223 A CB 0.985 19.946 19.000 -0.066 0.000 1.283 223 A HN 2.422 nan 8.150 nan 0.000 0.430 224 G N -0.702 107.974 108.800 -0.207 0.000 2.320 224 G HA2 0.475 4.436 3.960 0.001 0.000 0.274 224 G HA3 0.475 4.436 3.960 0.001 0.000 0.274 224 G C -2.276 172.586 174.900 -0.064 0.000 1.324 224 G CA 0.208 45.132 45.100 -0.294 0.000 0.957 224 G HN 1.284 nan 8.290 nan 0.000 0.481 225 D N -0.376 120.033 120.400 0.014 0.000 2.602 225 D HA 0.507 5.147 4.640 0.001 0.000 0.245 225 D C 1.459 177.736 176.300 -0.040 0.000 1.325 225 D CA 0.404 54.425 54.000 0.035 0.000 0.952 225 D CB 1.373 42.266 40.800 0.154 0.000 1.317 225 D HN 0.708 nan 8.370 nan 0.000 0.577 226 T N 0.243 114.670 114.554 -0.212 0.000 3.163 226 T HA -0.059 4.292 4.350 0.001 0.000 0.260 226 T C 0.785 175.200 174.700 -0.475 0.000 1.156 226 T CA 0.866 62.765 62.100 -0.335 0.000 1.072 226 T CB -0.180 68.414 68.868 -0.456 0.000 0.937 226 T HN 0.421 nan 8.240 nan 0.000 0.528 227 H N -0.577 118.514 119.070 0.034 0.000 2.785 227 H HA 0.441 4.997 4.556 0.001 0.000 0.268 227 H C -0.370 174.956 175.328 -0.003 0.000 1.153 227 H CA -0.731 55.323 56.048 0.009 0.000 1.111 227 H CB 0.533 30.277 29.762 -0.030 0.000 1.633 227 H HN 0.293 nan 8.280 nan 0.000 0.576 228 L N 1.194 122.466 121.223 0.081 0.000 2.296 228 L HA 0.657 4.997 4.340 0.001 0.000 0.286 228 L C 0.203 177.064 176.870 -0.016 0.000 1.023 228 L CA -0.022 54.834 54.840 0.028 0.000 0.812 228 L CB 1.393 43.493 42.059 0.068 0.000 1.223 228 L HN 0.238 nan 8.230 nan 0.000 0.421 229 G N 2.096 110.786 108.800 -0.183 0.000 2.554 229 G HA2 0.382 4.343 3.960 0.001 0.000 0.306 229 G HA3 0.382 4.343 3.960 0.001 0.000 0.306 229 G C 0.300 174.845 174.900 -0.592 0.000 1.320 229 G CA -0.159 44.809 45.100 -0.221 0.000 0.800 229 G HN 0.769 nan 8.290 nan 0.000 0.481 230 G N -0.442 108.162 108.800 -0.326 0.000 2.485 230 G HA2 -0.163 3.798 3.960 0.001 0.000 0.221 230 G HA3 -0.163 3.798 3.960 0.001 0.000 0.221 230 G C 1.329 176.107 174.900 -0.203 0.000 1.115 230 G CA 1.705 46.653 45.100 -0.253 0.000 0.751 230 G HN 0.714 nan 8.290 nan 0.000 0.567 231 E N 1.369 121.492 120.200 -0.129 0.000 2.097 231 E HA -0.199 4.152 4.350 0.001 0.000 0.196 231 E C 1.664 178.218 176.600 -0.076 0.000 1.000 231 E CA 1.568 57.944 56.400 -0.041 0.000 0.804 231 E CB -0.456 29.247 29.700 0.006 0.000 0.740 231 E HN 0.435 nan 8.360 nan 0.000 0.454 232 D N -0.480 119.782 120.400 -0.229 0.000 2.144 232 D HA -0.135 4.505 4.640 0.001 0.000 0.200 232 D C 1.860 178.162 176.300 0.003 0.000 0.978 232 D CA 0.902 54.802 54.000 -0.166 0.000 0.833 232 D CB -0.298 40.355 40.800 -0.245 0.000 0.961 232 D HN 0.276 nan 8.370 nan 0.000 0.470 233 F N 1.790 121.818 119.950 0.130 0.000 2.206 233 F HA -0.055 4.472 4.527 0.001 0.000 0.298 233 F C 2.154 178.100 175.800 0.244 0.000 1.090 233 F CA 0.346 58.466 58.000 0.199 0.000 1.323 233 F CB -0.902 38.331 39.000 0.388 0.000 1.028 233 F HN -0.156 nan 8.300 nan 0.000 0.492 234 D N 0.199 120.786 120.400 0.311 0.000 2.117 234 D HA -0.145 4.495 4.640 0.001 0.000 0.197 234 D C 1.878 178.297 176.300 0.199 0.000 0.987 234 D CA 1.037 55.178 54.000 0.235 0.000 0.829 234 D CB -0.508 40.383 40.800 0.151 0.000 0.961 234 D HN 0.163 nan 8.370 nan 0.000 0.460 235 N N 0.695 119.481 118.700 0.143 0.000 2.166 235 N HA -0.101 4.640 4.740 0.001 0.000 0.186 235 N C 1.741 177.324 175.510 0.121 0.000 1.019 235 N CA 0.589 53.704 53.050 0.109 0.000 0.856 235 N CB -0.069 38.454 38.487 0.060 0.000 0.993 235 N HN 0.114 nan 8.380 nan 0.000 0.426 236 R N 0.681 121.265 120.500 0.139 0.000 2.092 236 R HA 0.056 4.396 4.340 0.001 0.000 0.231 236 R C 2.241 178.620 176.300 0.131 0.000 1.119 236 R CA 0.472 56.633 56.100 0.102 0.000 0.970 236 R CB -0.873 29.463 30.300 0.061 0.000 0.864 236 R HN 0.326 nan 8.270 nan 0.000 0.440 237 L N 0.134 121.486 121.223 0.215 0.000 2.093 237 L HA -0.114 4.227 4.340 0.001 0.000 0.208 237 L C 2.423 179.485 176.870 0.321 0.000 1.085 237 L CA 0.691 55.683 54.840 0.252 0.000 0.755 237 L CB -0.404 41.879 42.059 0.374 0.000 0.904 237 L HN -0.085 nan 8.230 nan 0.000 0.435 238 V N 0.342 120.424 119.914 0.280 0.000 2.261 238 V HA -0.317 3.803 4.120 0.001 0.000 0.246 238 V C 1.998 178.211 176.094 0.199 0.000 1.047 238 V CA 2.350 64.806 62.300 0.260 0.000 1.015 238 V CB -0.800 31.121 31.823 0.163 0.000 0.642 238 V HN 0.524 nan 8.190 nan 0.000 0.446 239 N N -0.644 118.137 118.700 0.135 0.000 2.149 239 N HA -0.262 4.478 4.740 0.001 0.000 0.188 239 N C 1.890 177.454 175.510 0.091 0.000 1.019 239 N CA 1.507 54.611 53.050 0.090 0.000 0.857 239 N CB -0.289 38.237 38.487 0.064 0.000 0.997 239 N HN 0.673 nan 8.380 nan 0.000 0.426 240 H N 0.114 119.165 119.070 -0.033 0.000 2.321 240 H HA -0.065 4.491 4.556 0.001 0.000 0.300 240 H C 1.415 176.683 175.328 -0.101 0.000 1.087 240 H CA 1.641 57.604 56.048 -0.142 0.000 1.319 240 H CB -0.218 29.352 29.762 -0.319 0.000 1.379 240 H HN 0.141 nan 8.280 nan 0.000 0.501 241 F N -0.546 119.458 119.950 0.091 0.000 2.325 241 F HA -0.035 4.492 4.527 0.001 0.000 0.299 241 F C 2.529 178.390 175.800 0.102 0.000 1.090 241 F CA 0.642 58.739 58.000 0.161 0.000 1.392 241 F CB -0.498 38.742 39.000 0.399 0.000 1.053 241 F HN 0.077 nan 8.300 nan 0.000 0.521 242 V N -0.260 119.760 119.914 0.177 0.000 2.358 242 V HA -0.205 3.916 4.120 0.001 0.000 0.246 242 V C 2.323 178.449 176.094 0.053 0.000 1.047 242 V CA 1.662 63.990 62.300 0.046 0.000 1.035 242 V CB -0.366 31.460 31.823 0.006 0.000 0.658 242 V HN 0.191 nan 8.190 nan 0.000 0.452 243 E N -0.153 120.066 120.200 0.033 0.000 2.106 243 E HA -0.213 4.138 4.350 0.001 0.000 0.192 243 E C 2.171 178.788 176.600 0.029 0.000 0.984 243 E CA 1.052 57.461 56.400 0.015 0.000 0.806 243 E CB -0.168 29.527 29.700 -0.008 0.000 0.750 243 E HN 0.718 nan 8.360 nan 0.000 0.458 244 E N -0.358 119.866 120.200 0.041 0.000 2.150 244 E HA -0.145 4.205 4.350 0.001 0.000 0.193 244 E C 1.804 178.523 176.600 0.200 0.000 0.985 244 E CA 0.374 56.850 56.400 0.126 0.000 0.814 244 E CB -0.102 29.735 29.700 0.229 0.000 0.752 244 E HN 0.138 nan 8.360 nan 0.000 0.466 245 F N 1.545 121.479 119.950 -0.027 0.000 2.234 245 F HA -0.071 4.456 4.527 0.001 0.000 0.299 245 F C 1.979 177.770 175.800 -0.014 0.000 1.087 245 F CA 1.248 59.151 58.000 -0.162 0.000 1.340 245 F CB 0.179 38.878 39.000 -0.502 0.000 1.031 245 F HN -0.116 nan 8.300 nan 0.000 0.500 246 K N -0.313 120.149 120.400 0.103 0.000 2.057 246 K HA -0.118 4.202 4.320 0.001 0.000 0.206 246 K C 2.135 178.724 176.600 -0.019 0.000 1.050 246 K CA 1.026 57.338 56.287 0.042 0.000 0.935 246 K CB -0.104 32.417 32.500 0.035 0.000 0.715 246 K HN 0.113 nan 8.250 nan 0.000 0.439 247 R N 1.308 121.796 120.500 -0.020 0.000 2.075 247 R HA -0.069 4.272 4.340 0.001 0.000 0.232 247 R C 1.801 178.037 176.300 -0.106 0.000 1.126 247 R CA 1.332 57.408 56.100 -0.041 0.000 0.963 247 R CB -0.314 29.977 30.300 -0.015 0.000 0.858 247 R HN 0.243 nan 8.270 nan 0.000 0.435 248 K N -0.568 119.727 120.400 -0.175 0.000 2.400 248 K HA 0.021 4.341 4.320 0.001 0.000 0.194 248 K C 0.570 176.697 176.600 -0.788 0.000 1.033 248 K CA 0.717 56.763 56.287 -0.403 0.000 1.021 248 K CB 0.229 32.515 32.500 -0.357 0.000 0.808 248 K HN 0.370 nan 8.250 nan 0.000 0.505 249 H N -1.216 117.665 119.070 -0.315 0.000 3.540 249 H HA 0.168 4.724 4.556 0.001 0.000 0.259 249 H C 0.076 175.316 175.328 -0.146 0.000 1.197 249 H CA 0.445 56.299 56.048 -0.323 0.000 1.136 249 H CB 1.272 30.603 29.762 -0.718 0.000 1.605 249 H HN 0.043 nan 8.280 nan 0.000 0.657 250 K N 1.238 121.622 120.400 -0.026 0.000 3.016 250 K HA -0.283 4.037 4.320 0.001 0.000 0.262 250 K C -0.179 176.464 176.600 0.072 0.000 1.043 250 K CA 1.666 57.964 56.287 0.018 0.000 0.761 250 K CB -2.848 29.659 32.500 0.013 0.000 1.230 250 K HN 0.528 nan 8.250 nan 0.000 0.485 251 K N -0.144 120.324 120.400 0.112 0.000 2.422 251 K HA 0.488 4.809 4.320 0.001 0.000 0.251 251 K C -1.384 175.259 176.600 0.072 0.000 0.933 251 K CA -0.939 55.444 56.287 0.160 0.000 0.798 251 K CB 1.895 34.605 32.500 0.350 0.000 1.238 251 K HN 0.313 nan 8.250 nan 0.000 0.428 252 D N 3.069 123.430 120.400 -0.066 0.000 2.392 252 D HA 0.176 4.816 4.640 0.001 0.000 0.228 252 D C 0.612 176.637 176.300 -0.459 0.000 1.074 252 D CA -0.621 53.278 54.000 -0.169 0.000 0.838 252 D CB 0.778 41.529 40.800 -0.081 0.000 1.067 252 D HN 0.585 nan 8.370 nan 0.000 0.511 253 I N 1.182 121.383 120.570 -0.615 0.000 3.793 253 I HA 0.076 4.246 4.170 0.001 0.000 0.315 253 I C 1.403 177.296 176.117 -0.374 0.000 1.275 253 I CA -0.044 60.750 61.300 -0.843 0.000 1.214 253 I CB 0.012 37.429 38.000 -0.971 0.000 1.018 253 I HN 0.227 nan 8.210 nan 0.000 0.439 254 S N 0.822 116.384 115.700 -0.231 0.000 2.440 254 S HA -0.161 4.309 4.470 0.001 0.000 0.238 254 S C 1.750 176.311 174.600 -0.065 0.000 1.010 254 S CA 0.954 59.086 58.200 -0.114 0.000 0.972 254 S CB -0.409 62.749 63.200 -0.070 0.000 0.774 254 S HN 0.582 nan 8.310 nan 0.000 0.501 255 Q N 1.121 120.885 119.800 -0.060 0.000 2.392 255 Q HA 0.268 4.608 4.340 0.001 0.000 0.203 255 Q C 0.149 176.166 176.000 0.028 0.000 0.917 255 Q CA 0.066 55.867 55.803 -0.004 0.000 0.939 255 Q CB -0.319 28.427 28.738 0.014 0.000 1.063 255 Q HN 0.617 nan 8.270 nan 0.000 0.516 256 N N 1.600 120.315 118.700 0.025 0.000 2.521 256 N HA 0.048 4.788 4.740 0.001 0.000 0.236 256 N C 0.398 175.935 175.510 0.046 0.000 1.067 256 N CA 0.065 53.165 53.050 0.083 0.000 0.939 256 N CB 0.664 39.270 38.487 0.200 0.000 1.201 256 N HN -0.015 nan 8.380 nan 0.000 0.511 257 K N 2.174 122.604 120.400 0.051 0.000 2.113 257 K HA -0.187 4.133 4.320 0.001 0.000 0.208 257 K C 1.770 178.401 176.600 0.050 0.000 1.047 257 K CA 1.264 57.581 56.287 0.050 0.000 0.928 257 K CB 0.193 32.730 32.500 0.062 0.000 0.716 257 K HN 0.447 nan 8.250 nan 0.000 0.446 258 R N 0.551 121.083 120.500 0.055 0.000 2.090 258 R HA -0.047 4.293 4.340 0.001 0.000 0.228 258 R C 2.157 178.479 176.300 0.037 0.000 1.110 258 R CA 1.135 57.265 56.100 0.049 0.000 0.973 258 R CB -0.089 30.241 30.300 0.049 0.000 0.869 258 R HN 0.187 nan 8.270 nan 0.000 0.440 259 A N 0.093 122.935 122.820 0.037 0.000 1.898 259 A HA -0.065 4.256 4.320 0.001 0.000 0.216 259 A C 2.173 179.737 177.584 -0.033 0.000 1.181 259 A CA 1.356 53.394 52.037 0.001 0.000 0.620 259 A CB -0.424 18.578 19.000 0.005 0.000 0.819 259 A HN 0.203 nan 8.150 nan 0.000 0.442 260 V N -0.013 119.886 119.914 -0.025 0.000 2.358 260 V HA -0.240 3.880 4.120 0.001 0.000 0.246 260 V C 2.632 178.738 176.094 0.019 0.000 1.047 260 V CA 2.170 64.463 62.300 -0.012 0.000 1.035 260 V CB -0.787 31.034 31.823 -0.003 0.000 0.658 260 V HN 0.509 nan 8.190 nan 0.000 0.452 261 R N -0.360 120.157 120.500 0.028 0.000 2.092 261 R HA -0.075 4.265 4.340 0.001 0.000 0.231 261 R C 2.548 178.863 176.300 0.025 0.000 1.119 261 R CA 1.260 57.381 56.100 0.035 0.000 0.970 261 R CB -0.279 30.049 30.300 0.047 0.000 0.864 261 R HN 0.464 nan 8.270 nan 0.000 0.440 262 R N 0.279 120.790 120.500 0.019 0.000 2.092 262 R HA -0.099 4.242 4.340 0.001 0.000 0.231 262 R C 2.248 178.557 176.300 0.014 0.000 1.119 262 R CA 0.889 56.997 56.100 0.013 0.000 0.970 262 R CB -0.347 29.961 30.300 0.013 0.000 0.864 262 R HN 0.109 nan 8.270 nan 0.000 0.440 263 L N 1.210 122.444 121.223 0.019 0.000 2.056 263 L HA -0.127 4.213 4.340 0.001 0.000 0.207 263 L C 2.355 179.263 176.870 0.063 0.000 1.078 263 L CA 1.694 56.559 54.840 0.041 0.000 0.749 263 L CB -0.418 41.669 42.059 0.047 0.000 0.901 263 L HN -0.017 nan 8.230 nan 0.000 0.433 264 R N -1.227 119.310 120.500 0.062 0.000 2.091 264 R HA -0.163 4.178 4.340 0.001 0.000 0.238 264 R C 2.052 178.383 176.300 0.052 0.000 1.136 264 R CA 1.993 58.137 56.100 0.074 0.000 0.959 264 R CB -0.404 29.932 30.300 0.060 0.000 0.856 264 R HN 0.420 nan 8.270 nan 0.000 0.437 265 T N 0.399 114.967 114.554 0.024 0.000 2.708 265 T HA -0.129 4.221 4.350 0.001 0.000 0.266 265 T C 1.731 176.430 174.700 -0.001 0.000 1.037 265 T CA 1.460 63.562 62.100 0.004 0.000 1.146 265 T CB -0.247 68.614 68.868 -0.013 0.000 0.865 265 T HN 0.464 nan 8.240 nan 0.000 0.435 266 A N 0.185 122.999 122.820 -0.009 0.000 1.969 266 A HA -0.081 4.240 4.320 0.001 0.000 0.218 266 A C 2.653 180.221 177.584 -0.027 0.000 1.169 266 A CA 1.236 53.248 52.037 -0.041 0.000 0.635 266 A CB -1.139 17.816 19.000 -0.075 0.000 0.810 266 A HN 0.630 nan 8.150 nan 0.000 0.445 267 C N -0.966 118.355 119.300 0.035 0.000 2.440 267 C HA -0.045 4.415 4.460 0.001 0.000 0.278 267 C C 2.615 177.647 174.990 0.070 0.000 1.295 267 C CA 1.119 60.202 59.018 0.109 0.000 1.738 267 C CB -0.963 26.908 27.740 0.220 0.000 1.987 267 C HN 0.769 nan 8.230 nan 0.000 0.492 268 E N 0.834 121.068 120.200 0.057 0.000 2.106 268 E HA -0.224 4.127 4.350 0.001 0.000 0.192 268 E C 2.435 179.036 176.600 0.002 0.000 0.984 268 E CA 0.828 57.257 56.400 0.047 0.000 0.806 268 E CB -0.197 29.537 29.700 0.057 0.000 0.750 268 E HN 0.566 nan 8.360 nan 0.000 0.458 269 R N 0.117 120.609 120.500 -0.014 0.000 2.075 269 R HA -0.105 4.235 4.340 0.001 0.000 0.232 269 R C 2.225 178.489 176.300 -0.060 0.000 1.126 269 R CA 1.295 57.373 56.100 -0.038 0.000 0.963 269 R CB -0.279 29.995 30.300 -0.044 0.000 0.858 269 R HN 0.167 nan 8.270 nan 0.000 0.435 270 A N 1.489 124.272 122.820 -0.063 0.000 1.933 270 A HA -0.191 4.129 4.320 0.001 0.000 0.218 270 A C 2.099 179.595 177.584 -0.147 0.000 1.175 270 A CA 1.586 53.574 52.037 -0.080 0.000 0.628 270 A CB -0.507 18.468 19.000 -0.042 0.000 0.814 270 A HN 0.422 nan 8.150 nan 0.000 0.444 271 K N -0.256 120.034 120.400 -0.184 0.000 2.057 271 K HA -0.177 4.144 4.320 0.001 0.000 0.207 271 K C 2.228 178.687 176.600 -0.236 0.000 1.049 271 K CA 1.507 57.572 56.287 -0.370 0.000 0.931 271 K CB -0.206 32.159 32.500 -0.226 0.000 0.714 271 K HN 0.457 nan 8.250 nan 0.000 0.440 272 R N -0.228 120.203 120.500 -0.115 0.000 2.096 272 R HA -0.069 4.271 4.340 0.001 0.000 0.235 272 R C 2.332 178.585 176.300 -0.078 0.000 1.127 272 R CA 1.845 57.900 56.100 -0.075 0.000 0.968 272 R CB -0.391 29.876 30.300 -0.055 0.000 0.861 272 R HN 0.251 nan 8.270 nan 0.000 0.440 273 T N 1.624 116.127 114.554 -0.085 0.000 2.788 273 T HA -0.049 4.302 4.350 0.001 0.000 0.268 273 T C 1.735 176.393 174.700 -0.070 0.000 1.044 273 T CA 0.874 62.933 62.100 -0.069 0.000 1.139 273 T CB -0.076 68.753 68.868 -0.065 0.000 0.867 273 T HN 0.149 nan 8.240 nan 0.000 0.454 274 L N 1.040 122.197 121.223 -0.110 0.000 2.450 274 L HA -0.030 4.311 4.340 0.001 0.000 0.224 274 L C 2.404 179.248 176.870 -0.044 0.000 1.149 274 L CA 0.572 55.356 54.840 -0.093 0.000 0.816 274 L CB -0.404 41.535 42.059 -0.199 0.000 0.932 274 L HN 0.224 nan 8.230 nan 0.000 0.449 275 S N -1.518 114.153 115.700 -0.048 0.000 2.496 275 S HA -0.022 4.448 4.470 0.001 0.000 0.224 275 S C 1.916 176.506 174.600 -0.017 0.000 0.996 275 S CA 0.724 58.913 58.200 -0.019 0.000 0.927 275 S CB 0.274 63.462 63.200 -0.019 0.000 0.774 275 S HN 0.346 nan 8.310 nan 0.000 0.524 276 S N 0.183 115.870 115.700 -0.022 0.000 2.554 276 S HA 0.325 4.795 4.470 0.001 0.000 0.227 276 S C 0.405 174.997 174.600 -0.014 0.000 1.050 276 S CA -0.348 57.842 58.200 -0.017 0.000 0.927 276 S CB 0.677 63.865 63.200 -0.020 0.000 0.859 276 S HN 0.246 nan 8.310 nan 0.000 0.494 277 S N 0.901 116.591 115.700 -0.015 0.000 2.634 277 S HA 0.360 4.831 4.470 0.001 0.000 0.296 277 S C 0.813 175.412 174.600 -0.000 0.000 1.104 277 S CA -0.640 57.555 58.200 -0.009 0.000 0.920 277 S CB 1.729 64.920 63.200 -0.015 0.000 1.111 277 S HN 0.386 nan 8.310 nan 0.000 0.493 278 T N -1.387 113.171 114.554 0.007 0.000 3.129 278 T HA 0.218 4.568 4.350 0.001 0.000 0.251 278 T C 0.292 175.007 174.700 0.024 0.000 1.117 278 T CA 0.217 62.329 62.100 0.020 0.000 1.034 278 T CB -0.101 68.778 68.868 0.019 0.000 0.968 278 T HN 0.562 nan 8.240 nan 0.000 0.526 279 Q N -0.322 119.486 119.800 0.013 0.000 2.482 279 Q HA 0.634 4.974 4.340 0.001 0.000 0.286 279 Q C -2.361 173.638 176.000 -0.000 0.000 1.007 279 Q CA -0.996 54.817 55.803 0.017 0.000 0.801 279 Q CB 2.196 30.947 28.738 0.021 0.000 1.455 279 Q HN 0.320 nan 8.270 nan 0.000 0.398 280 A N 1.399 124.221 122.820 0.003 0.000 2.459 280 A HA 0.645 4.966 4.320 0.001 0.000 0.296 280 A C -1.060 176.509 177.584 -0.026 0.000 1.039 280 A CA -0.427 51.596 52.037 -0.022 0.000 0.698 280 A CB 1.674 20.651 19.000 -0.040 0.000 1.261 280 A HN 0.688 nan 8.150 nan 0.000 0.405 281 S N 1.421 117.085 115.700 -0.060 0.000 2.554 281 S HA 0.703 5.174 4.470 0.001 0.000 0.278 281 S C -0.426 174.075 174.600 -0.165 0.000 1.242 281 S CA -0.521 57.620 58.200 -0.098 0.000 1.051 281 S CB 1.195 64.336 63.200 -0.098 0.000 0.986 281 S HN 1.226 nan 8.310 nan 0.000 0.502 282 L N 2.137 123.210 121.223 -0.250 0.000 2.342 282 L HA 0.533 4.873 4.340 0.001 0.000 0.276 282 L C -1.022 175.603 176.870 -0.409 0.000 0.997 282 L CA -0.215 54.420 54.840 -0.343 0.000 0.838 282 L CB 1.150 42.899 42.059 -0.517 0.000 1.224 282 L HN 0.838 nan 8.230 nan 0.000 0.416 283 E N 6.966 126.917 120.200 -0.415 0.000 2.235 283 E HA 0.415 4.765 4.350 0.001 0.000 0.252 283 E C -1.148 175.232 176.600 -0.368 0.000 0.886 283 E CA -0.387 55.622 56.400 -0.652 0.000 0.767 283 E CB 2.149 31.151 29.700 -1.162 0.000 1.205 283 E HN 0.507 nan 8.360 nan 0.000 0.421 284 I N 2.252 122.769 120.570 -0.088 0.000 2.378 284 I HA 0.227 4.398 4.170 0.001 0.000 0.291 284 I C -0.356 175.894 176.117 0.221 0.000 0.992 284 I CA -0.987 60.350 61.300 0.063 0.000 1.154 284 I CB 1.380 39.442 38.000 0.103 0.000 1.315 284 I HN 0.271 nan 8.210 nan 0.000 0.448 285 D N 4.670 125.171 120.400 0.169 0.000 2.317 285 D HA 0.067 4.708 4.640 0.001 0.000 0.252 285 D C 0.575 176.951 176.300 0.125 0.000 1.174 285 D CA 0.418 54.532 54.000 0.190 0.000 0.866 285 D CB 1.314 42.198 40.800 0.140 0.000 1.127 285 D HN 0.594 nan 8.370 nan 0.000 0.467 286 S N 1.704 117.477 115.700 0.123 0.000 3.608 286 S HA -0.217 4.254 4.470 0.001 0.000 0.382 286 S C 0.962 175.604 174.600 0.070 0.000 0.945 286 S CA 0.033 58.279 58.200 0.077 0.000 1.256 286 S CB -1.004 62.221 63.200 0.043 0.000 0.913 286 S HN 0.487 nan 8.310 nan 0.000 0.518 287 L N 1.316 122.597 121.223 0.096 0.000 2.027 287 L HA 0.431 4.771 4.340 0.001 0.000 0.206 287 L C 0.381 177.282 176.870 0.052 0.000 1.074 287 L CA 2.175 57.038 54.840 0.038 0.000 0.745 287 L CB -0.007 42.040 42.059 -0.020 0.000 0.898 287 L HN 0.702 nan 8.230 nan 0.000 0.433 288 F N 0.306 120.172 119.950 -0.140 0.000 2.607 288 F HA 0.318 4.846 4.527 0.001 0.000 0.322 288 F C -0.115 175.679 175.800 -0.009 0.000 1.176 288 F CA -1.047 56.878 58.000 -0.125 0.000 0.977 288 F CB 0.696 39.519 39.000 -0.294 0.000 1.242 288 F HN 0.227 nan 8.300 nan 0.000 0.465 289 E N 4.086 123.987 120.200 -0.498 0.000 2.252 289 E HA -0.221 4.129 4.350 0.001 0.000 0.218 289 E C 1.112 177.634 176.600 -0.130 0.000 1.253 289 E CA 0.920 57.092 56.400 -0.379 0.000 0.705 289 E CB -1.273 28.119 29.700 -0.513 0.000 1.172 289 E HN 1.349 nan 8.360 nan 0.000 0.369 290 G N -0.126 108.631 108.800 -0.071 0.000 2.196 290 G HA2 -0.348 3.612 3.960 0.001 0.000 0.268 290 G HA3 -0.348 3.612 3.960 0.001 0.000 0.268 290 G C 0.380 175.292 174.900 0.021 0.000 0.975 290 G CA 0.565 45.655 45.100 -0.017 0.000 0.648 290 G HN 0.484 nan 8.290 nan 0.000 0.538 291 I N 1.871 122.474 120.570 0.055 0.000 2.352 291 I HA 0.244 4.414 4.170 0.001 0.000 0.290 291 I C -0.280 175.928 176.117 0.152 0.000 1.036 291 I CA -0.789 60.556 61.300 0.076 0.000 1.336 291 I CB 0.734 38.764 38.000 0.050 0.000 1.407 291 I HN -0.057 nan 8.210 nan 0.000 0.497 292 D N 5.891 126.372 120.400 0.134 0.000 2.341 292 D HA 0.152 4.793 4.640 0.001 0.000 0.245 292 D C -0.608 175.953 176.300 0.434 0.000 1.106 292 D CA 0.131 54.277 54.000 0.243 0.000 0.905 292 D CB 1.331 42.173 40.800 0.069 0.000 1.202 292 D HN 0.197 nan 8.370 nan 0.000 0.426 293 F N 3.189 123.352 119.950 0.355 0.000 2.359 293 F HA 0.226 4.753 4.527 0.000 0.000 0.370 293 F C -1.419 174.616 175.800 0.392 0.000 1.077 293 F CA -1.084 57.137 58.000 0.368 0.000 1.136 293 F CB -0.082 39.099 39.000 0.301 0.000 1.387 293 F HN 0.106 nan 8.300 nan 0.000 0.468 294 Y N 3.509 123.805 120.300 -0.007 0.000 2.369 294 Y HA 0.543 5.093 4.550 0.001 0.000 0.337 294 Y C 0.674 176.430 175.900 -0.240 0.000 0.961 294 Y CA -0.697 57.323 58.100 -0.133 0.000 1.186 294 Y CB 1.346 39.793 38.460 -0.023 0.000 1.139 294 Y HN 0.545 nan 8.280 nan 0.000 0.494 295 T N 1.025 115.411 114.554 -0.280 0.000 2.612 295 T HA 0.799 5.149 4.350 0.001 0.000 0.296 295 T C -0.928 173.679 174.700 -0.155 0.000 1.148 295 T CA -0.156 61.805 62.100 -0.231 0.000 1.077 295 T CB 1.026 69.639 68.868 -0.424 0.000 1.591 295 T HN 0.557 nan 8.240 nan 0.000 0.479 296 S N -0.110 115.582 115.700 -0.013 0.000 2.672 296 S HA 0.830 5.301 4.470 0.001 0.000 0.271 296 S C -1.659 173.073 174.600 0.220 0.000 1.171 296 S CA -0.771 57.459 58.200 0.051 0.000 0.817 296 S CB 1.329 64.548 63.200 0.032 0.000 1.150 296 S HN 1.035 nan 8.310 nan 0.000 0.478 297 I N 1.305 121.989 120.570 0.190 0.000 2.743 297 I HA 0.512 4.682 4.170 0.001 0.000 0.292 297 I C -0.640 175.548 176.117 0.118 0.000 1.343 297 I CA -0.307 61.121 61.300 0.213 0.000 1.038 297 I CB 2.260 40.464 38.000 0.341 0.000 1.311 297 I HN 1.122 nan 8.210 nan 0.000 0.426 298 T N 2.458 117.069 114.554 0.095 0.000 2.902 298 T HA 0.363 4.714 4.350 0.001 0.000 0.280 298 T C 0.963 175.723 174.700 0.101 0.000 0.992 298 T CA -0.426 61.718 62.100 0.075 0.000 1.015 298 T CB 1.742 70.645 68.868 0.057 0.000 1.044 298 T HN 0.810 nan 8.240 nan 0.000 0.520 299 R N 0.794 121.352 120.500 0.097 0.000 2.081 299 R HA -0.027 4.314 4.340 0.001 0.000 0.235 299 R C 2.505 178.901 176.300 0.161 0.000 1.131 299 R CA 1.653 57.846 56.100 0.154 0.000 0.960 299 R CB -1.057 29.306 30.300 0.104 0.000 0.856 299 R HN 0.828 nan 8.270 nan 0.000 0.436 300 A N 0.714 123.585 122.820 0.084 0.000 1.902 300 A HA -0.202 4.118 4.320 0.001 0.000 0.217 300 A C 2.171 179.767 177.584 0.020 0.000 1.181 300 A CA 1.689 53.753 52.037 0.045 0.000 0.623 300 A CB -0.554 18.461 19.000 0.025 0.000 0.818 300 A HN 0.343 nan 8.150 nan 0.000 0.443 301 R N -0.998 119.517 120.500 0.024 0.000 2.081 301 R HA -0.133 4.208 4.340 0.001 0.000 0.235 301 R C 1.792 178.056 176.300 -0.059 0.000 1.131 301 R CA 1.946 58.021 56.100 -0.042 0.000 0.960 301 R CB -0.903 29.365 30.300 -0.054 0.000 0.856 301 R HN 0.500 nan 8.270 nan 0.000 0.436 302 F N 1.519 121.405 119.950 -0.106 0.000 2.134 302 F HA -0.110 4.417 4.527 0.000 0.000 0.299 302 F C 1.595 177.350 175.800 -0.075 0.000 1.097 302 F CA 1.946 59.893 58.000 -0.088 0.000 1.264 302 F CB -0.307 38.692 39.000 -0.002 0.000 1.001 302 F HN 0.152 nan 8.300 nan 0.000 0.479 303 E N 0.013 120.092 120.200 -0.201 0.000 2.110 303 E HA -0.210 4.140 4.350 0.001 0.000 0.193 303 E C 2.075 178.501 176.600 -0.291 0.000 0.988 303 E CA 1.526 57.790 56.400 -0.227 0.000 0.804 303 E CB -0.245 29.454 29.700 -0.001 0.000 0.745 303 E HN 0.592 nan 8.360 nan 0.000 0.458 304 E N 0.690 120.767 120.200 -0.205 0.000 2.077 304 E HA -0.157 4.193 4.350 0.001 0.000 0.193 304 E C 2.143 178.591 176.600 -0.253 0.000 0.989 304 E CA 0.743 57.031 56.400 -0.186 0.000 0.800 304 E CB -0.056 29.568 29.700 -0.126 0.000 0.746 304 E HN 0.232 nan 8.360 nan 0.000 0.452 305 L N -0.026 121.017 121.223 -0.299 0.000 2.201 305 L HA -0.153 4.187 4.340 0.001 0.000 0.212 305 L C 1.810 178.451 176.870 -0.382 0.000 1.105 305 L CA 0.570 55.236 54.840 -0.290 0.000 0.775 305 L CB -0.014 41.888 42.059 -0.261 0.000 0.913 305 L HN 0.283 nan 8.230 nan 0.000 0.440 306 C N -1.446 117.454 119.300 -0.667 0.000 3.104 306 C HA 0.103 4.563 4.460 0.001 0.000 0.284 306 C C 2.688 177.025 174.990 -1.089 0.000 1.326 306 C CA -0.034 58.399 59.018 -0.975 0.000 1.725 306 C CB -0.753 25.986 27.740 -1.669 0.000 2.156 306 C HN 0.609 nan 8.230 nan 0.000 0.638 307 S N 3.389 118.704 115.700 -0.641 0.000 2.378 307 S HA -0.317 4.153 4.470 0.001 0.000 0.229 307 S C 1.607 176.059 174.600 -0.247 0.000 1.052 307 S CA 2.484 60.471 58.200 -0.355 0.000 1.084 307 S CB -0.672 62.414 63.200 -0.190 0.000 0.950 307 S HN 0.770 nan 8.310 nan 0.000 0.440 308 D N 2.243 122.516 120.400 -0.212 0.000 2.123 308 D HA -0.140 4.501 4.640 0.001 0.000 0.196 308 D C 2.156 178.396 176.300 -0.100 0.000 0.992 308 D CA 1.247 55.174 54.000 -0.121 0.000 0.833 308 D CB -0.703 40.039 40.800 -0.096 0.000 0.954 308 D HN 0.520 nan 8.370 nan 0.000 0.455 309 L N -0.825 120.300 121.223 -0.163 0.000 2.056 309 L HA -0.120 4.220 4.340 0.001 0.000 0.207 309 L C 2.710 179.618 176.870 0.063 0.000 1.078 309 L CA 0.782 55.600 54.840 -0.036 0.000 0.749 309 L CB -0.443 41.651 42.059 0.059 0.000 0.901 309 L HN -0.105 nan 8.230 nan 0.000 0.433 310 F N 0.483 120.361 119.950 -0.121 0.000 2.102 310 F HA -0.145 4.382 4.527 0.000 0.000 0.298 310 F C 2.750 178.488 175.800 -0.104 0.000 1.105 310 F CA 1.071 58.973 58.000 -0.162 0.000 1.239 310 F CB -0.981 37.874 39.000 -0.242 0.000 0.991 310 F HN -0.038 nan 8.300 nan 0.000 0.474 311 R N 0.258 120.820 120.500 0.103 0.000 2.120 311 R HA -0.140 4.201 4.340 0.001 0.000 0.234 311 R C 2.376 178.686 176.300 0.018 0.000 1.123 311 R CA 1.542 57.667 56.100 0.042 0.000 0.975 311 R CB -0.668 29.642 30.300 0.017 0.000 0.866 311 R HN 0.381 nan 8.270 nan 0.000 0.446 312 S N 0.278 115.985 115.700 0.012 0.000 2.440 312 S HA -0.145 4.326 4.470 0.001 0.000 0.238 312 S C 1.976 176.574 174.600 -0.004 0.000 1.010 312 S CA 1.601 59.806 58.200 0.008 0.000 0.972 312 S CB -0.551 62.655 63.200 0.011 0.000 0.774 312 S HN 0.469 nan 8.310 nan 0.000 0.501 313 T N 0.230 114.736 114.554 -0.081 0.000 3.035 313 T HA 0.172 4.522 4.350 0.001 0.000 0.268 313 T C 1.647 176.441 174.700 0.158 0.000 1.109 313 T CA 0.721 62.698 62.100 -0.205 0.000 1.119 313 T CB -0.647 67.952 68.868 -0.448 0.000 0.900 313 T HN 0.446 nan 8.240 nan 0.000 0.503 314 L N 0.250 121.488 121.223 0.026 0.000 2.240 314 L HA 0.113 4.453 4.340 0.001 0.000 0.211 314 L C 3.138 179.920 176.870 -0.147 0.000 1.106 314 L CA 0.931 55.670 54.840 -0.168 0.000 0.793 314 L CB -0.497 41.381 42.059 -0.303 0.000 0.927 314 L HN 0.250 nan 8.230 nan 0.000 0.446 315 E N 1.122 121.319 120.200 -0.005 0.000 2.077 315 E HA -0.185 4.165 4.350 0.001 0.000 0.193 315 E C -0.479 176.157 176.600 0.060 0.000 0.989 315 E CA 1.407 57.824 56.400 0.027 0.000 0.800 315 E CB -0.867 28.861 29.700 0.047 0.000 0.746 315 E HN 0.292 nan 8.360 nan 0.000 0.452 316 P HA -0.085 nan 4.420 nan 0.000 0.220 316 P C 1.581 178.927 177.300 0.076 0.000 1.148 316 P CA 0.794 63.953 63.100 0.099 0.000 0.803 316 P CB 0.107 31.895 31.700 0.147 0.000 0.782 317 V N 0.079 120.053 119.914 0.100 0.000 2.379 317 V HA -0.217 3.903 4.120 0.001 0.000 0.245 317 V C 2.210 178.368 176.094 0.108 0.000 1.044 317 V CA 1.756 64.123 62.300 0.111 0.000 1.036 317 V CB -1.106 30.730 31.823 0.021 0.000 0.664 317 V HN 0.186 nan 8.190 nan 0.000 0.453 318 E N 0.212 120.445 120.200 0.055 0.000 2.077 318 E HA -0.261 4.089 4.350 0.001 0.000 0.193 318 E C 2.268 178.931 176.600 0.106 0.000 0.989 318 E CA 1.325 57.814 56.400 0.148 0.000 0.800 318 E CB -0.158 29.626 29.700 0.140 0.000 0.746 318 E HN 0.536 nan 8.360 nan 0.000 0.452 319 K N 1.009 121.454 120.400 0.074 0.000 2.026 319 K HA -0.131 4.189 4.320 0.001 0.000 0.208 319 K C 2.203 178.838 176.600 0.058 0.000 1.048 319 K CA 1.165 57.486 56.287 0.056 0.000 0.929 319 K CB -0.114 32.410 32.500 0.040 0.000 0.713 319 K HN 0.066 nan 8.250 nan 0.000 0.439 320 A N 1.616 124.474 122.820 0.064 0.000 1.908 320 A HA -0.140 4.180 4.320 0.001 0.000 0.218 320 A C 2.171 179.807 177.584 0.087 0.000 1.181 320 A CA 1.408 53.485 52.037 0.067 0.000 0.627 320 A CB -0.681 18.361 19.000 0.070 0.000 0.818 320 A HN 0.345 nan 8.150 nan 0.000 0.445 321 L N -1.381 119.913 121.223 0.118 0.000 2.046 321 L HA -0.189 4.152 4.340 0.001 0.000 0.208 321 L C 2.826 179.743 176.870 0.078 0.000 1.077 321 L CA 1.805 56.716 54.840 0.118 0.000 0.747 321 L CB -0.428 41.720 42.059 0.148 0.000 0.896 321 L HN 0.437 nan 8.230 nan 0.000 0.432 322 R N 0.038 120.580 120.500 0.070 0.000 2.075 322 R HA -0.160 4.180 4.340 0.001 0.000 0.232 322 R C 1.847 178.173 176.300 0.043 0.000 1.126 322 R CA 1.665 57.795 56.100 0.050 0.000 0.963 322 R CB -0.025 30.303 30.300 0.047 0.000 0.858 322 R HN 0.300 nan 8.270 nan 0.000 0.435 323 D N -0.046 120.381 120.400 0.045 0.000 2.144 323 D HA -0.081 4.559 4.640 0.001 0.000 0.200 323 D C 1.357 177.681 176.300 0.040 0.000 0.978 323 D CA 1.390 55.413 54.000 0.038 0.000 0.833 323 D CB -0.063 40.758 40.800 0.035 0.000 0.961 323 D HN 0.350 nan 8.370 nan 0.000 0.470 324 A N 0.230 123.079 122.820 0.048 0.000 2.238 324 A HA -0.004 4.316 4.320 0.001 0.000 0.208 324 A C 0.567 178.177 177.584 0.043 0.000 1.177 324 A CA 0.082 52.149 52.037 0.049 0.000 0.804 324 A CB -0.332 18.704 19.000 0.060 0.000 0.823 324 A HN 0.157 nan 8.150 nan 0.000 0.482 325 K N -1.086 119.338 120.400 0.039 0.000 3.257 325 K HA -0.159 4.161 4.320 0.001 0.000 0.270 325 K C -1.012 175.606 176.600 0.030 0.000 0.984 325 K CA 0.690 56.996 56.287 0.031 0.000 0.739 325 K CB -1.830 30.686 32.500 0.026 0.000 1.351 325 K HN 0.539 nan 8.250 nan 0.000 0.463 326 L N -0.169 121.075 121.223 0.037 0.000 2.393 326 L HA 0.478 4.818 4.340 0.001 0.000 0.260 326 L C 0.048 176.937 176.870 0.032 0.000 1.002 326 L CA -1.169 53.690 54.840 0.032 0.000 0.818 326 L CB 1.970 44.053 42.059 0.041 0.000 1.369 326 L HN 0.012 nan 8.230 nan 0.000 0.412 327 D N 0.350 120.758 120.400 0.013 0.000 2.326 327 D HA 0.250 4.890 4.640 0.001 0.000 0.248 327 D C 0.435 176.740 176.300 0.009 0.000 1.001 327 D CA -0.564 53.432 54.000 -0.007 0.000 0.961 327 D CB 2.066 42.849 40.800 -0.029 0.000 1.183 327 D HN 0.420 nan 8.370 nan 0.000 0.502 328 K N 0.583 120.955 120.400 -0.047 0.000 2.089 328 K HA -0.214 4.106 4.320 0.001 0.000 0.210 328 K C 1.736 178.404 176.600 0.113 0.000 1.048 328 K CA 1.701 57.985 56.287 -0.005 0.000 0.926 328 K CB -0.117 32.190 32.500 -0.323 0.000 0.714 328 K HN 0.377 nan 8.250 nan 0.000 0.448 329 A N 1.233 124.060 122.820 0.011 0.000 2.067 329 A HA -0.176 4.144 4.320 0.001 0.000 0.219 329 A C 1.768 179.319 177.584 -0.055 0.000 1.158 329 A CA 1.138 53.172 52.037 -0.004 0.000 0.661 329 A CB -0.252 18.735 19.000 -0.022 0.000 0.801 329 A HN 0.347 nan 8.150 nan 0.000 0.452 330 Q N -0.561 119.198 119.800 -0.067 0.000 2.451 330 Q HA 0.122 4.462 4.340 0.001 0.000 0.206 330 Q C -0.346 175.462 176.000 -0.321 0.000 0.947 330 Q CA -0.031 55.671 55.803 -0.169 0.000 0.937 330 Q CB 0.173 28.863 28.738 -0.079 0.000 1.025 330 Q HN 0.451 nan 8.270 nan 0.000 0.511 331 I N 1.014 121.488 120.570 -0.160 0.000 2.352 331 I HA 0.025 4.195 4.170 0.001 0.000 0.290 331 I C 0.751 176.726 176.117 -0.236 0.000 1.036 331 I CA 0.272 61.484 61.300 -0.147 0.000 1.336 331 I CB 0.741 38.756 38.000 0.024 0.000 1.407 331 I HN 0.156 nan 8.210 nan 0.000 0.497 332 H N 3.166 122.224 119.070 -0.019 0.000 2.448 332 H HA 0.166 4.722 4.556 0.001 0.000 0.292 332 H C -0.215 175.068 175.328 -0.075 0.000 1.035 332 H CA 0.682 56.707 56.048 -0.037 0.000 1.349 332 H CB 0.509 30.253 29.762 -0.029 0.000 1.425 332 H HN 0.507 nan 8.280 nan 0.000 0.539 333 D N 0.085 120.486 120.400 0.001 0.000 2.857 333 D HA 0.280 4.920 4.640 0.001 0.000 0.227 333 D C -0.991 175.206 176.300 -0.173 0.000 1.192 333 D CA -0.430 53.516 54.000 -0.091 0.000 0.857 333 D CB 2.984 43.742 40.800 -0.071 0.000 1.645 333 D HN 0.008 nan 8.370 nan 0.000 0.482 334 L N 1.592 122.668 121.223 -0.245 0.000 2.305 334 L HA 0.500 4.840 4.340 0.001 0.000 0.284 334 L C -0.504 176.227 176.870 -0.232 0.000 1.013 334 L CA -0.922 53.749 54.840 -0.283 0.000 0.819 334 L CB 1.908 43.722 42.059 -0.409 0.000 1.227 334 L HN -0.007 nan 8.230 nan 0.000 0.417 335 V N 4.809 124.631 119.914 -0.152 0.000 2.448 335 V HA 0.402 4.523 4.120 0.001 0.000 0.295 335 V C 0.149 176.246 176.094 0.006 0.000 1.025 335 V CA -0.513 61.695 62.300 -0.154 0.000 0.859 335 V CB 2.100 33.857 31.823 -0.110 0.000 0.988 335 V HN 0.534 nan 8.190 nan 0.000 0.431 336 L N 5.428 126.662 121.223 0.019 0.000 2.305 336 L HA 0.655 4.995 4.340 0.001 0.000 0.281 336 L C -0.530 176.432 176.870 0.152 0.000 1.085 336 L CA -0.345 54.572 54.840 0.129 0.000 0.813 336 L CB 1.526 43.638 42.059 0.088 0.000 1.157 336 L HN 0.376 nan 8.230 nan 0.000 0.436 337 V N 1.407 121.426 119.914 0.175 0.000 2.925 337 V HA 0.890 5.010 4.120 0.001 0.000 0.311 337 V C 0.070 176.241 176.094 0.128 0.000 1.104 337 V CA -0.486 61.891 62.300 0.128 0.000 0.954 337 V CB 1.895 33.776 31.823 0.096 0.000 1.022 337 V HN 0.983 nan 8.190 nan 0.000 0.427 338 G N 2.232 111.089 108.800 0.095 0.000 2.907 338 G HA2 0.216 4.176 3.960 0.001 0.000 0.686 338 G HA3 0.216 4.176 3.960 0.001 0.000 0.686 338 G C 0.661 175.613 174.900 0.087 0.000 1.115 338 G CA -0.062 45.094 45.100 0.093 0.000 0.760 338 G HN 1.479 nan 8.290 nan 0.000 0.620 339 G N 0.282 109.113 108.800 0.052 0.000 2.450 339 G HA2 0.011 3.971 3.960 0.001 0.000 0.220 339 G HA3 0.011 3.971 3.960 0.001 0.000 0.220 339 G C 2.005 176.952 174.900 0.077 0.000 1.130 339 G CA 1.997 47.111 45.100 0.024 0.000 0.760 339 G HN 1.368 nan 8.290 nan 0.000 0.557 340 S N 0.435 116.220 115.700 0.141 0.000 2.447 340 S HA -0.101 4.370 4.470 0.001 0.000 0.233 340 S C 2.501 177.206 174.600 0.176 0.000 1.006 340 S CA 1.521 59.856 58.200 0.226 0.000 0.957 340 S CB -0.311 63.108 63.200 0.366 0.000 0.773 340 S HN 0.706 nan 8.310 nan 0.000 0.507 341 T N 0.086 114.739 114.554 0.165 0.000 3.163 341 T HA 0.097 4.447 4.350 0.001 0.000 0.260 341 T C 1.385 176.121 174.700 0.061 0.000 1.156 341 T CA 0.346 62.538 62.100 0.153 0.000 1.072 341 T CB -0.242 68.761 68.868 0.225 0.000 0.937 341 T HN 0.283 nan 8.240 nan 0.000 0.528 342 R N 0.258 120.788 120.500 0.050 0.000 2.276 342 R HA 0.287 4.627 4.340 0.001 0.000 0.203 342 R C 0.407 176.703 176.300 -0.008 0.000 1.017 342 R CA 0.167 56.278 56.100 0.018 0.000 1.010 342 R CB -0.254 30.055 30.300 0.016 0.000 0.900 342 R HN 0.471 nan 8.270 nan 0.000 0.469 343 I N 2.556 123.112 120.570 -0.023 0.000 2.587 343 I HA -0.002 4.168 4.170 0.001 0.000 0.284 343 I C -1.534 174.500 176.117 -0.138 0.000 1.134 343 I CA -1.576 59.677 61.300 -0.078 0.000 1.410 343 I CB 0.992 38.879 38.000 -0.189 0.000 1.392 343 I HN -0.194 nan 8.210 nan 0.000 0.545 344 P HA -0.221 nan 4.420 nan 0.000 0.216 344 P C 1.515 178.728 177.300 -0.144 0.000 1.153 344 P CA 1.187 64.234 63.100 -0.089 0.000 0.858 344 P CB 0.205 31.879 31.700 -0.043 0.000 0.789 345 K N -0.241 120.032 120.400 -0.212 0.000 2.097 345 K HA -0.093 4.227 4.320 0.001 0.000 0.206 345 K C 1.795 178.183 176.600 -0.353 0.000 1.049 345 K CA 1.233 57.363 56.287 -0.262 0.000 0.933 345 K CB -1.187 31.141 32.500 -0.286 0.000 0.717 345 K HN -0.093 nan 8.250 nan 0.000 0.442 346 V N 1.066 120.676 119.914 -0.506 0.000 2.343 346 V HA -0.260 3.860 4.120 0.001 0.000 0.247 346 V C 2.272 178.224 176.094 -0.236 0.000 1.051 346 V CA 1.919 63.988 62.300 -0.385 0.000 1.036 346 V CB -0.499 31.127 31.823 -0.329 0.000 0.654 346 V HN 0.415 nan 8.190 nan 0.000 0.451 347 Q N -0.085 119.601 119.800 -0.190 0.000 2.084 347 Q HA -0.255 4.086 4.340 0.001 0.000 0.202 347 Q C 2.359 178.282 176.000 -0.129 0.000 0.978 347 Q CA 1.765 57.475 55.803 -0.154 0.000 0.844 347 Q CB -0.251 28.425 28.738 -0.103 0.000 0.898 347 Q HN 0.619 nan 8.270 nan 0.000 0.426 348 K N 1.158 121.492 120.400 -0.110 0.000 2.026 348 K HA -0.169 4.151 4.320 0.001 0.000 0.208 348 K C 2.009 178.579 176.600 -0.050 0.000 1.048 348 K CA 1.041 57.287 56.287 -0.069 0.000 0.929 348 K CB -0.108 32.356 32.500 -0.061 0.000 0.713 348 K HN 0.125 nan 8.250 nan 0.000 0.439 349 L N 0.800 121.979 121.223 -0.074 0.000 2.042 349 L HA -0.204 4.136 4.340 0.001 0.000 0.210 349 L C 2.525 179.390 176.870 -0.008 0.000 1.076 349 L CA 0.658 55.477 54.840 -0.035 0.000 0.749 349 L CB -0.405 41.622 42.059 -0.053 0.000 0.893 349 L HN 0.271 nan 8.230 nan 0.000 0.432 350 L N -0.442 120.716 121.223 -0.108 0.000 2.072 350 L HA -0.209 4.131 4.340 0.001 0.000 0.205 350 L C 2.550 179.505 176.870 0.141 0.000 1.079 350 L CA 1.668 56.460 54.840 -0.079 0.000 0.752 350 L CB -0.540 41.251 42.059 -0.447 0.000 0.906 350 L HN 0.266 nan 8.230 nan 0.000 0.436 351 Q N -0.864 118.960 119.800 0.039 0.000 2.046 351 Q HA -0.224 4.116 4.340 0.001 0.000 0.200 351 Q C 1.716 177.782 176.000 0.110 0.000 0.975 351 Q CA 2.021 57.867 55.803 0.072 0.000 0.836 351 Q CB -0.041 28.699 28.738 0.003 0.000 0.896 351 Q HN 0.496 nan 8.270 nan 0.000 0.428 352 D N -0.165 120.282 120.400 0.078 0.000 2.144 352 D HA -0.158 4.482 4.640 0.001 0.000 0.199 352 D C 1.483 177.829 176.300 0.077 0.000 0.984 352 D CA 0.852 54.888 54.000 0.060 0.000 0.834 352 D CB -0.322 40.504 40.800 0.043 0.000 0.955 352 D HN 0.290 nan 8.370 nan 0.000 0.465 353 F N 0.043 119.974 119.950 -0.030 0.000 2.171 353 F HA -0.101 4.426 4.527 0.001 0.000 0.300 353 F C 1.386 177.052 175.800 -0.225 0.000 1.090 353 F CA 0.996 58.926 58.000 -0.116 0.000 1.293 353 F CB -0.152 38.779 39.000 -0.114 0.000 1.013 353 F HN -0.176 nan 8.300 nan 0.000 0.486 354 F N 1.558 121.528 119.950 0.034 0.000 2.701 354 F HA 0.200 4.727 4.527 0.001 0.000 0.295 354 F C 0.436 176.186 175.800 -0.085 0.000 1.165 354 F CA -0.086 57.878 58.000 -0.060 0.000 1.399 354 F CB -1.395 37.619 39.000 0.024 0.000 0.996 354 F HN -0.003 nan 8.300 nan 0.000 0.513 355 N N 0.414 119.104 118.700 -0.017 0.000 2.714 355 N HA -0.223 4.517 4.740 0.001 0.000 0.252 355 N C 1.067 176.586 175.510 0.015 0.000 1.014 355 N CA 0.372 53.408 53.050 -0.024 0.000 0.735 355 N CB -1.241 37.207 38.487 -0.065 0.000 0.924 355 N HN 0.597 nan 8.380 nan 0.000 0.540 356 G N -1.100 107.721 108.800 0.035 0.000 2.176 356 G HA2 -0.392 3.568 3.960 0.001 0.000 0.253 356 G HA3 -0.392 3.568 3.960 0.001 0.000 0.253 356 G C 0.290 175.204 174.900 0.024 0.000 0.979 356 G CA 0.327 45.440 45.100 0.022 0.000 0.641 356 G HN 0.595 nan 8.290 nan 0.000 0.530 357 R N 1.109 121.639 120.500 0.050 0.000 2.734 357 R HA 0.391 4.731 4.340 0.001 0.000 0.266 357 R C 0.113 176.399 176.300 -0.023 0.000 1.044 357 R CA -0.042 56.070 56.100 0.019 0.000 1.128 357 R CB 0.165 30.484 30.300 0.033 0.000 1.010 357 R HN 0.174 nan 8.270 nan 0.000 0.461 358 D N 2.162 122.535 120.400 -0.045 0.000 2.399 358 D HA 0.147 4.787 4.640 0.001 0.000 0.241 358 D C -0.459 175.778 176.300 -0.105 0.000 1.133 358 D CA 0.285 54.248 54.000 -0.062 0.000 0.890 358 D CB 0.561 41.327 40.800 -0.057 0.000 1.201 358 D HN 0.305 nan 8.370 nan 0.000 0.432 359 L N 2.667 123.827 121.223 -0.105 0.000 2.313 359 L HA 0.302 4.642 4.340 0.001 0.000 0.283 359 L C 0.442 177.220 176.870 -0.152 0.000 1.013 359 L CA -0.746 54.009 54.840 -0.141 0.000 0.816 359 L CB 1.140 43.127 42.059 -0.119 0.000 1.236 359 L HN 0.125 nan 8.230 nan 0.000 0.419 360 N N 4.584 123.135 118.700 -0.248 0.000 2.400 360 N HA 0.046 4.786 4.740 0.001 0.000 0.267 360 N C 0.158 175.529 175.510 -0.232 0.000 1.208 360 N CA 0.136 52.953 53.050 -0.388 0.000 0.951 360 N CB 0.741 38.704 38.487 -0.873 0.000 1.227 360 N HN 0.631 nan 8.380 nan 0.000 0.488 361 K N -0.892 119.495 120.400 -0.021 0.000 2.665 361 K HA 0.101 4.421 4.320 0.001 0.000 0.194 361 K C 0.820 177.494 176.600 0.124 0.000 1.135 361 K CA -0.348 55.989 56.287 0.083 0.000 1.089 361 K CB 0.028 32.539 32.500 0.019 0.000 0.817 361 K HN 0.201 nan 8.250 nan 0.000 0.506 362 S N 0.565 116.378 115.700 0.189 0.000 2.428 362 S HA 0.061 4.531 4.470 0.001 0.000 0.230 362 S C 0.935 175.558 174.600 0.039 0.000 1.014 362 S CA 0.084 58.350 58.200 0.109 0.000 0.957 362 S CB -0.522 62.748 63.200 0.117 0.000 0.784 362 S HN 0.338 nan 8.310 nan 0.000 0.499 363 I N 3.031 123.605 120.570 0.008 0.000 2.342 363 I HA 0.192 4.363 4.170 0.001 0.000 0.291 363 I C -0.420 175.684 176.117 -0.021 0.000 1.010 363 I CA -0.760 60.450 61.300 -0.150 0.000 1.308 363 I CB 0.579 38.251 38.000 -0.546 0.000 1.400 363 I HN 0.047 nan 8.210 nan 0.000 0.488 364 N N 8.600 127.296 118.700 -0.007 0.000 2.301 364 N HA -0.064 4.677 4.740 0.001 0.000 0.267 364 N C -1.668 173.857 175.510 0.025 0.000 1.304 364 N CA -0.685 52.373 53.050 0.013 0.000 0.851 364 N CB 0.461 38.952 38.487 0.007 0.000 1.070 364 N HN 0.353 nan 8.380 nan 0.000 0.483 365 P HA -0.177 nan 4.420 nan 0.000 0.216 365 P C 0.615 177.946 177.300 0.052 0.000 1.154 365 P CA 1.335 64.476 63.100 0.068 0.000 0.865 365 P CB 0.162 31.910 31.700 0.078 0.000 0.789 366 D N -1.034 119.382 120.400 0.026 0.000 2.363 366 D HA -0.107 4.533 4.640 0.001 0.000 0.226 366 D C 1.022 177.332 176.300 0.017 0.000 1.020 366 D CA 0.732 54.738 54.000 0.010 0.000 0.892 366 D CB -0.583 40.192 40.800 -0.041 0.000 0.900 366 D HN 0.325 nan 8.370 nan 0.000 0.531 367 E N -0.471 119.745 120.200 0.028 0.000 2.541 367 E HA 0.295 4.646 4.350 0.001 0.000 0.219 367 E C 1.758 178.402 176.600 0.073 0.000 0.922 367 E CA 0.206 56.633 56.400 0.047 0.000 1.095 367 E CB 0.596 30.326 29.700 0.051 0.000 1.112 367 E HN 0.218 nan 8.360 nan 0.000 0.516 368 A N 1.202 124.043 122.820 0.036 0.000 1.908 368 A HA -0.152 4.169 4.320 0.001 0.000 0.218 368 A C 2.364 179.977 177.584 0.049 0.000 1.181 368 A CA 1.254 53.290 52.037 -0.002 0.000 0.627 368 A CB -0.579 18.432 19.000 0.018 0.000 0.818 368 A HN 0.108 nan 8.150 nan 0.000 0.445 369 V N -0.362 119.580 119.914 0.047 0.000 2.358 369 V HA -0.204 3.917 4.120 0.001 0.000 0.246 369 V C 3.032 179.153 176.094 0.044 0.000 1.047 369 V CA 1.858 64.177 62.300 0.030 0.000 1.035 369 V CB -1.138 30.686 31.823 0.002 0.000 0.658 369 V HN 0.612 nan 8.190 nan 0.000 0.452 370 A N -1.163 121.689 122.820 0.054 0.000 1.969 370 A HA -0.245 4.076 4.320 0.001 0.000 0.218 370 A C 2.139 179.770 177.584 0.078 0.000 1.169 370 A CA 1.811 53.875 52.037 0.045 0.000 0.635 370 A CB -0.711 nan 19.000 nan 0.000 0.810 370 A HN 0.607 nan 8.150 nan 0.000 0.445 371 Y N 0.776 121.058 120.300 -0.031 0.000 2.145 371 Y HA -0.092 4.459 4.550 0.001 0.000 0.286 371 Y C 2.509 178.398 175.900 -0.018 0.000 1.145 371 Y CA 1.546 59.628 58.100 -0.031 0.000 1.148 371 Y CB -0.801 37.618 38.460 -0.067 0.000 0.981 371 Y HN 0.237 nan 8.280 nan 0.000 0.507 372 G N -0.672 108.282 108.800 0.257 0.000 2.408 372 G HA2 -0.199 3.761 3.960 0.001 0.000 0.217 372 G HA3 -0.199 3.761 3.960 0.001 0.000 0.217 372 G C 1.806 176.741 174.900 0.058 0.000 1.150 372 G CA 0.837 46.026 45.100 0.148 0.000 0.776 372 G HN 0.590 nan 8.290 nan 0.000 0.542 373 A N 1.166 124.006 122.820 0.033 0.000 1.930 373 A HA 0.309 4.629 4.320 0.001 0.000 0.217 373 A C 2.789 180.371 177.584 -0.003 0.000 1.175 373 A CA 2.092 54.128 52.037 -0.002 0.000 0.627 373 A CB -0.688 18.306 19.000 -0.009 0.000 0.815 373 A HN 0.708 nan 8.150 nan 0.000 0.443 374 A N -0.552 122.270 122.820 0.004 0.000 1.933 374 A HA 0.030 4.351 4.320 0.001 0.000 0.218 374 A C 2.224 179.809 177.584 0.002 0.000 1.175 374 A CA 1.711 53.748 52.037 0.001 0.000 0.628 374 A CB -0.849 18.133 19.000 -0.030 0.000 0.814 374 A HN 0.352 nan 8.150 nan 0.000 0.444 375 V N -0.192 119.719 119.914 -0.005 0.000 2.261 375 V HA -0.284 3.837 4.120 0.001 0.000 0.246 375 V C 2.756 178.778 176.094 -0.119 0.000 1.047 375 V CA 2.377 64.628 62.300 -0.081 0.000 1.015 375 V CB -0.768 31.060 31.823 0.008 0.000 0.642 375 V HN 0.689 nan 8.190 nan 0.000 0.446 376 Q N 0.500 120.267 119.800 -0.055 0.000 2.135 376 Q HA -0.154 4.187 4.340 0.001 0.000 0.204 376 Q C 2.097 178.063 176.000 -0.056 0.000 0.981 376 Q CA 2.205 57.976 55.803 -0.054 0.000 0.856 376 Q CB -0.657 28.057 28.738 -0.040 0.000 0.902 376 Q HN 0.604 nan 8.270 nan 0.000 0.425 377 A N 0.192 122.987 122.820 -0.042 0.000 1.902 377 A HA -0.075 4.246 4.320 0.001 0.000 0.217 377 A C 2.297 179.858 177.584 -0.038 0.000 1.181 377 A CA 1.976 53.997 52.037 -0.027 0.000 0.623 377 A CB -1.210 17.786 19.000 -0.006 0.000 0.818 377 A HN 0.523 nan 8.150 nan 0.000 0.443 378 A N -0.109 122.668 122.820 -0.071 0.000 1.902 378 A HA -0.081 4.239 4.320 0.001 0.000 0.217 378 A C 2.121 179.627 177.584 -0.130 0.000 1.181 378 A CA 1.524 53.497 52.037 -0.107 0.000 0.623 378 A CB -0.609 18.235 19.000 -0.260 0.000 0.818 378 A HN 0.508 nan 8.150 nan 0.000 0.443 379 I N -0.335 120.145 120.570 -0.150 0.000 2.226 379 I HA -0.255 3.916 4.170 0.001 0.000 0.245 379 I C 2.243 178.323 176.117 -0.061 0.000 1.100 379 I CA 1.150 62.384 61.300 -0.111 0.000 1.374 379 I CB -0.321 37.623 38.000 -0.094 0.000 1.057 379 I HN 0.278 nan 8.210 nan 0.000 0.413 380 L N -0.346 120.849 121.223 -0.047 0.000 2.201 380 L HA -0.166 4.175 4.340 0.001 0.000 0.212 380 L C 2.439 179.297 176.870 -0.021 0.000 1.105 380 L CA 0.751 55.575 54.840 -0.027 0.000 0.775 380 L CB -0.354 41.692 42.059 -0.021 0.000 0.913 380 L HN 0.315 nan 8.230 nan 0.000 0.440 381 M N -0.533 119.053 119.600 -0.023 0.000 2.506 381 M HA 0.171 4.651 4.480 0.001 0.000 0.260 381 M C 1.205 177.497 176.300 -0.013 0.000 1.104 381 M CA 0.830 56.124 55.300 -0.011 0.000 1.112 381 M CB -0.843 31.757 32.600 -0.001 0.000 1.401 381 M HN 0.303 nan 8.290 nan 0.000 0.473 382 G N 0.000 108.786 108.800 -0.023 0.000 5.446 382 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 382 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 382 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 382 G HN 0.000 nan 8.290 nan 0.000 0.925