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 2fak_1_I DATA FIRST_RESID -8 DATA SEQUENCE SDPSSINGXG IVVAMTGKSC KAIACDLRLG SQSLGVSNKF EKIFHXYGHV DATA SEQUENCE FLGITGLATD VTTLNEMFRY KTNLYKLKEE RAIEPETFTQ LVSSSLYERR DATA SEQUENCE FGPYFVGPVV AGINGKPFIA GFDLIGCIDE ADFIVSGTAS DQLFGMCESL DATA SEQUENCE YEPNLEPEDL FETISQALLN AADRDALSGW GAVVYIIKXK DEVVKRYLKM DATA SEQUENCE RQD 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.531 174.600 -0.115 0.000 1.055 -8 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 -8 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 -7 D N 3.965 124.305 120.400 -0.100 0.000 2.352 -7 D HA 0.373 5.013 4.640 0.000 0.000 0.245 -7 D C -2.005 174.196 176.300 -0.165 0.000 1.224 -7 D CA -2.007 51.920 54.000 -0.121 0.000 0.879 -7 D CB 1.342 42.106 40.800 -0.059 0.000 1.057 -7 D HN -0.015 nan 8.370 nan 0.000 0.491 -6 P HA -0.129 nan 4.420 nan 0.000 0.218 -6 P C 0.757 177.982 177.300 -0.125 0.000 1.146 -6 P CA 0.967 63.852 63.100 -0.357 0.000 0.820 -6 P CB 0.305 31.396 31.700 -1.014 0.000 0.778 -5 S N -2.054 113.613 115.700 -0.054 0.000 2.593 -5 S HA 0.091 4.561 4.470 0.000 0.000 0.217 -5 S C 1.258 175.871 174.600 0.022 0.000 0.966 -5 S CA 0.433 58.661 58.200 0.046 0.000 0.914 -5 S CB -0.223 63.035 63.200 0.098 0.000 0.776 -5 S HN 0.098 nan 8.310 nan 0.000 0.523 -4 S N 0.308 115.998 115.700 -0.017 0.000 2.819 -4 S HA 0.383 4.853 4.470 0.000 0.000 0.249 -4 S C 1.134 175.711 174.600 -0.039 0.000 1.030 -4 S CA -0.340 57.848 58.200 -0.020 0.000 1.052 -4 S CB 0.171 63.358 63.200 -0.022 0.000 1.017 -4 S HN 0.350 nan 8.310 nan 0.000 0.576 -3 I N 1.907 122.449 120.570 -0.047 0.000 2.277 -3 I HA -0.062 4.108 4.170 0.000 0.000 0.243 -3 I C 1.643 177.720 176.117 -0.067 0.000 1.094 -3 I CA 1.256 62.520 61.300 -0.060 0.000 1.393 -3 I CB -0.103 37.857 38.000 -0.066 0.000 1.078 -3 I HN 0.274 nan 8.210 nan 0.000 0.417 -2 N N -0.184 118.481 118.700 -0.058 0.000 2.415 -2 N HA 0.193 4.933 4.740 0.000 0.000 0.174 -2 N C 0.746 176.218 175.510 -0.063 0.000 1.048 -2 N CA 0.480 53.480 53.050 -0.083 0.000 0.895 -2 N CB 0.498 38.926 38.487 -0.098 0.000 1.036 -2 N HN 0.370 nan 8.380 nan 0.000 0.449 2 I N -2.216 118.392 120.570 0.063 0.000 3.074 2 I HA 0.928 5.098 4.170 0.000 0.000 0.310 2 I C -1.082 175.058 176.117 0.039 0.000 1.153 2 I CA -1.532 59.792 61.300 0.040 0.000 0.993 2 I CB 2.283 40.290 38.000 0.011 0.000 1.237 2 I HN 0.445 nan 8.210 nan 0.000 0.443 3 V N 2.968 122.896 119.914 0.024 0.000 2.932 3 V HA 0.659 4.779 4.120 0.000 0.000 0.307 3 V C -1.133 174.957 176.094 -0.006 0.000 1.147 3 V CA -0.655 61.660 62.300 0.024 0.000 0.951 3 V CB 2.438 34.297 31.823 0.059 0.000 1.031 3 V HN 0.670 nan 8.190 nan 0.000 0.426 4 V N 3.197 123.106 119.914 -0.009 0.000 2.851 4 V HA 0.970 5.090 4.120 0.000 0.000 0.307 4 V C -0.746 175.346 176.094 -0.003 0.000 1.129 4 V CA 0.176 62.458 62.300 -0.030 0.000 0.932 4 V CB 2.002 33.781 31.823 -0.073 0.000 1.024 4 V HN 1.406 nan 8.190 nan 0.000 0.426 5 A N 7.350 130.175 122.820 0.008 0.000 2.386 5 A HA 0.980 5.300 4.320 0.000 0.000 0.311 5 A C -0.870 176.734 177.584 0.034 0.000 1.068 5 A CA -0.692 51.357 52.037 0.019 0.000 0.743 5 A CB 1.940 20.952 19.000 0.021 0.000 1.258 5 A HN 0.941 nan 8.150 nan 0.000 0.429 6 M N 1.260 120.891 119.600 0.052 0.000 2.550 6 M HA 0.489 4.969 4.480 0.000 0.000 0.292 6 M C -0.206 176.165 176.300 0.118 0.000 1.221 6 M CA -0.464 54.897 55.300 0.102 0.000 0.873 6 M CB 2.888 35.594 32.600 0.177 0.000 1.727 6 M HN 0.875 nan 8.290 nan 0.000 0.459 7 T N -0.696 113.962 114.554 0.172 0.000 2.859 7 T HA 0.899 5.249 4.350 0.000 0.000 0.281 7 T C -0.175 174.656 174.700 0.218 0.000 1.005 7 T CA -0.609 61.583 62.100 0.153 0.000 1.025 7 T CB 1.821 70.748 68.868 0.099 0.000 0.977 7 T HN 0.809 nan 8.240 nan 0.000 0.458 8 G N 0.839 109.715 108.800 0.127 0.000 3.086 8 G HA2 0.556 4.516 3.960 0.000 0.000 0.282 8 G HA3 0.556 4.516 3.960 0.000 0.000 0.282 8 G C -1.131 173.804 174.900 0.059 0.000 1.343 8 G CA -1.128 44.023 45.100 0.085 0.000 0.895 8 G HN 0.757 nan 8.290 nan 0.000 0.557 9 K N 0.927 121.348 120.400 0.034 0.000 2.351 9 K HA 0.266 4.586 4.320 0.000 0.000 0.287 9 K C 1.634 178.253 176.600 0.031 0.000 1.068 9 K CA 1.050 57.354 56.287 0.028 0.000 0.998 9 K CB 0.100 32.608 32.500 0.014 0.000 0.968 9 K HN 0.822 nan 8.250 nan 0.000 0.464 10 S N 2.538 118.255 115.700 0.028 0.000 2.547 10 S HA -0.432 4.038 4.470 0.000 0.000 0.428 10 S C 1.775 176.398 174.600 0.038 0.000 1.180 10 S CA 2.176 60.396 58.200 0.033 0.000 2.217 10 S CB -1.948 61.276 63.200 0.041 0.000 1.761 10 S HN 0.996 nan 8.310 nan 0.000 0.498 11 C N 3.140 122.467 119.300 0.046 0.000 2.673 11 C HA 0.549 5.009 4.460 0.000 0.000 0.274 11 C C 0.996 176.018 174.990 0.052 0.000 1.276 11 C CA -0.596 58.448 59.018 0.042 0.000 1.701 11 C CB -1.980 25.780 27.740 0.032 0.000 1.836 11 C HN 0.793 nan 8.230 nan 0.000 0.596 12 K N 2.187 122.437 120.400 -0.250 0.000 2.366 12 K HA 0.418 4.738 4.320 0.000 0.000 0.279 12 K C 0.595 177.086 176.600 -0.181 0.000 1.098 12 K CA 0.739 56.917 56.287 -0.182 0.000 1.087 12 K CB -0.264 32.178 32.500 -0.097 0.000 0.901 12 K HN 0.918 nan 8.250 nan 0.000 0.463 13 A N 3.182 126.013 122.820 0.019 0.000 2.767 13 A HA -0.193 4.127 4.320 0.000 0.000 0.612 13 A C -0.306 177.282 177.584 0.007 0.000 1.827 13 A CA 0.568 52.613 52.037 0.013 0.000 2.094 13 A CB -0.671 18.365 19.000 0.060 0.000 2.079 13 A HN 0.980 nan 8.150 nan 0.000 0.585 14 I N 1.044 121.617 120.570 0.005 0.000 2.607 14 I HA 0.724 4.894 4.170 0.000 0.000 0.290 14 I C 0.043 176.209 176.117 0.082 0.000 1.129 14 I CA 0.118 61.430 61.300 0.020 0.000 1.042 14 I CB 1.761 39.750 38.000 -0.019 0.000 1.242 14 I HN 1.684 nan 8.210 nan 0.000 0.421 15 A N 5.902 128.753 122.820 0.051 0.000 2.527 15 A HA 0.945 5.265 4.320 0.000 0.000 0.293 15 A C -1.154 176.443 177.584 0.023 0.000 1.117 15 A CA -0.414 51.649 52.037 0.044 0.000 0.723 15 A CB 1.458 20.453 19.000 -0.007 0.000 1.313 15 A HN 1.084 nan 8.150 nan 0.000 0.411 16 C N 0.225 119.530 119.300 0.009 0.000 3.311 16 C HA 0.824 5.284 4.460 0.000 0.000 0.325 16 C C -0.742 174.252 174.990 0.007 0.000 1.352 16 C CA -0.497 58.527 59.018 0.009 0.000 1.308 16 C CB 1.079 28.824 27.740 0.009 0.000 1.619 16 C HN 1.068 nan 8.230 nan 0.000 0.469 17 D N 0.644 121.066 120.400 0.037 0.000 2.478 17 D HA 0.396 5.036 4.640 0.000 0.000 0.269 17 D C 0.301 176.662 176.300 0.101 0.000 1.232 17 D CA -0.797 53.242 54.000 0.065 0.000 1.059 17 D CB 0.587 41.434 40.800 0.078 0.000 1.104 17 D HN 0.693 nan 8.370 nan 0.000 0.566 18 L N -1.742 119.578 121.223 0.161 0.000 2.858 18 L HA 0.246 4.586 4.340 0.000 0.000 0.251 18 L C 1.203 178.266 176.870 0.321 0.000 1.149 18 L CA -0.515 54.456 54.840 0.217 0.000 0.955 18 L CB 0.066 42.246 42.059 0.202 0.000 1.289 18 L HN 0.230 nan 8.230 nan 0.000 0.542 19 R N 1.913 122.582 120.500 0.282 0.000 2.594 19 R HA 0.329 4.669 4.340 0.000 0.000 0.272 19 R C -0.943 175.448 176.300 0.152 0.000 1.074 19 R CA -0.035 56.200 56.100 0.224 0.000 1.105 19 R CB 0.772 31.073 30.300 0.002 0.000 1.008 19 R HN -0.044 nan 8.270 nan 0.000 0.472 20 L N 4.339 125.588 121.223 0.043 0.000 2.504 20 L HA 0.512 4.852 4.340 0.000 0.000 0.265 20 L C -1.030 175.743 176.870 -0.162 0.000 0.975 20 L CA -0.027 54.727 54.840 -0.143 0.000 0.864 20 L CB 1.090 42.955 42.059 -0.324 0.000 1.212 20 L HN 0.897 nan 8.230 nan 0.000 0.416 21 G N 1.918 110.604 108.800 -0.191 0.000 3.016 21 G HA2 0.552 4.512 3.960 0.000 0.000 0.270 21 G HA3 0.552 4.512 3.960 0.000 0.000 0.270 21 G C -1.131 173.682 174.900 -0.144 0.000 1.352 21 G CA -0.501 44.479 45.100 -0.199 0.000 1.060 21 G HN 0.468 nan 8.290 nan 0.000 0.538 22 S N -0.056 115.571 115.700 -0.121 0.000 2.312 22 S HA 0.405 4.875 4.470 0.000 0.000 0.173 22 S C 0.219 174.770 174.600 -0.081 0.000 1.488 22 S CA -0.364 57.783 58.200 -0.088 0.000 1.239 22 S CB -0.551 62.610 63.200 -0.065 0.000 1.215 22 S HN 0.695 nan 8.310 nan 0.000 0.438 23 Q N 0.703 120.453 119.800 -0.083 0.000 1.446 23 Q HA -0.232 4.108 4.340 0.000 0.000 0.323 23 Q C 1.521 177.469 176.000 -0.088 0.000 0.917 23 Q CA 1.875 57.635 55.803 -0.073 0.000 0.829 23 Q CB -2.301 26.403 28.738 -0.056 0.000 3.620 23 Q HN 0.891 nan 8.270 nan 0.000 0.570 24 S N 0.627 116.283 115.700 -0.073 0.000 2.423 24 S HA 0.007 4.477 4.470 0.000 0.000 0.231 24 S C 1.086 175.628 174.600 -0.097 0.000 1.014 24 S CA 1.016 59.169 58.200 -0.078 0.000 0.965 24 S CB -0.127 63.043 63.200 -0.050 0.000 0.785 24 S HN 0.351 nan 8.310 nan 0.000 0.495 25 L N 3.149 124.322 121.223 -0.084 0.000 2.361 25 L HA 0.574 4.914 4.340 0.000 0.000 0.278 25 L C 0.570 177.353 176.870 -0.144 0.000 1.113 25 L CA -0.072 54.721 54.840 -0.077 0.000 0.849 25 L CB 0.127 42.165 42.059 -0.035 0.000 1.155 25 L HN 0.216 nan 8.230 nan 0.000 0.452 26 G N 4.152 112.828 108.800 -0.206 0.000 2.380 26 G HA2 0.435 4.395 3.960 0.000 0.000 0.262 26 G HA3 0.435 4.395 3.960 0.000 0.000 0.262 26 G C 0.395 175.277 174.900 -0.031 0.000 1.243 26 G CA -0.307 44.500 45.100 -0.487 0.000 0.865 26 G HN 0.620 nan 8.290 nan 0.000 0.513 27 V N 1.425 121.352 119.914 0.021 0.000 3.013 27 V HA 0.258 4.378 4.120 0.000 0.000 0.238 27 V C 1.141 177.417 176.094 0.303 0.000 1.161 27 V CA 1.174 63.567 62.300 0.155 0.000 1.170 27 V CB 0.715 32.556 31.823 0.030 0.000 0.917 27 V HN 0.683 nan 8.190 nan 0.000 0.478 28 S N 0.725 116.652 115.700 0.379 0.000 2.540 28 S HA 0.377 4.847 4.470 0.000 0.000 0.275 28 S C -0.163 174.787 174.600 0.583 0.000 1.123 28 S CA -0.382 58.053 58.200 0.392 0.000 0.907 28 S CB 1.457 64.805 63.200 0.246 0.000 1.081 28 S HN 0.614 nan 8.310 nan 0.000 0.476 29 N N 1.939 120.866 118.700 0.379 0.000 2.234 29 N HA 0.285 5.025 4.740 0.000 0.000 0.227 29 N C 0.013 175.661 175.510 0.230 0.000 1.151 29 N CA -0.524 52.721 53.050 0.325 0.000 0.865 29 N CB 0.306 38.700 38.487 -0.155 0.000 1.066 29 N HN 0.384 nan 8.380 nan 0.000 0.515 30 K N 0.316 120.869 120.400 0.255 0.000 2.564 30 K HA 0.125 4.445 4.320 0.000 0.000 0.201 30 K C -1.015 175.743 176.600 0.262 0.000 1.086 30 K CA -0.471 55.949 56.287 0.221 0.000 1.062 30 K CB 0.394 32.993 32.500 0.164 0.000 0.849 30 K HN 0.049 nan 8.250 nan 0.000 0.529 31 F N 3.816 123.852 119.950 0.143 0.000 2.509 31 F HA 0.111 4.638 4.527 0.000 0.000 0.350 31 F C 0.130 175.983 175.800 0.088 0.000 1.220 31 F CA -0.506 57.569 58.000 0.125 0.000 1.151 31 F CB 0.015 39.094 39.000 0.131 0.000 1.379 31 F HN -0.037 nan 8.300 nan 0.000 0.610 32 E N 5.347 125.412 120.200 -0.225 0.000 2.338 32 E HA 0.077 4.427 4.350 0.000 0.000 0.272 32 E C 0.305 176.562 176.600 -0.571 0.000 1.029 32 E CA -0.218 56.013 56.400 -0.281 0.000 0.872 32 E CB 1.027 30.604 29.700 -0.206 0.000 1.015 32 E HN 0.611 nan 8.360 nan 0.000 0.417 33 K N 1.830 121.984 120.400 -0.411 0.000 2.373 33 K HA 0.281 4.601 4.320 0.000 0.000 0.202 33 K C 0.058 176.348 176.600 -0.516 0.000 1.025 33 K CA 0.063 56.124 56.287 -0.376 0.000 1.115 33 K CB 0.449 32.922 32.500 -0.045 0.000 0.858 33 K HN 0.388 nan 8.250 nan 0.000 0.525 34 I N 1.308 121.468 120.570 -0.684 0.000 2.404 34 I HA 0.361 4.531 4.170 0.000 0.000 0.293 34 I C -0.690 174.914 176.117 -0.854 0.000 0.992 34 I CA -0.904 60.085 61.300 -0.519 0.000 1.149 34 I CB 0.987 38.870 38.000 -0.196 0.000 1.315 34 I HN -0.166 nan 8.210 nan 0.000 0.446 35 F N 3.623 123.492 119.950 -0.134 0.000 2.654 35 F HA 0.647 5.174 4.527 0.000 0.000 0.334 35 F C 0.073 175.508 175.800 -0.607 0.000 1.078 35 F CA -0.704 57.093 58.000 -0.339 0.000 0.986 35 F CB 1.423 40.231 39.000 -0.319 0.000 1.362 35 F HN 0.559 nan 8.300 nan 0.000 0.498 39 G N 2.108 110.884 108.800 -0.041 0.000 2.556 39 G HA2 -0.353 3.607 3.960 0.000 0.000 0.283 39 G HA3 -0.353 3.607 3.960 0.000 0.000 0.283 39 G C 0.522 175.419 174.900 -0.005 0.000 1.177 39 G CA 0.612 45.729 45.100 0.027 0.000 0.978 39 G HN 1.339 nan 8.290 nan 0.000 0.554 40 H N 0.253 119.287 119.070 -0.061 0.000 2.517 40 H HA 0.510 5.066 4.556 0.000 0.000 0.282 40 H C 0.467 175.805 175.328 0.017 0.000 1.023 40 H CA 0.599 56.641 56.048 -0.009 0.000 1.169 40 H CB -0.537 29.253 29.762 0.046 0.000 1.454 40 H HN 0.449 nan 8.280 nan 0.000 0.556 41 V N 2.012 121.669 119.914 -0.427 0.000 2.394 41 V HA 0.237 4.357 4.120 0.000 0.000 0.282 41 V C -0.534 175.346 176.094 -0.357 0.000 1.031 41 V CA -0.559 61.538 62.300 -0.339 0.000 0.881 41 V CB 0.888 32.377 31.823 -0.557 0.000 0.982 41 V HN 0.049 nan 8.190 nan 0.000 0.451 42 F N 4.939 124.797 119.950 -0.153 0.000 2.450 42 F HA 0.736 5.263 4.527 0.000 0.000 0.332 42 F C -0.200 175.601 175.800 0.001 0.000 1.093 42 F CA -0.861 57.056 58.000 -0.138 0.000 1.003 42 F CB 1.806 40.684 39.000 -0.204 0.000 1.151 42 F HN 0.317 nan 8.300 nan 0.000 0.474 43 L N 2.476 123.809 121.223 0.182 0.000 2.406 43 L HA 0.863 5.203 4.340 0.000 0.000 0.272 43 L C -0.538 176.513 176.870 0.301 0.000 0.980 43 L CA -0.158 54.882 54.840 0.333 0.000 0.831 43 L CB 1.633 44.014 42.059 0.535 0.000 1.253 43 L HN 0.600 nan 8.230 nan 0.000 0.406 44 G N 5.360 114.310 108.800 0.250 0.000 2.400 44 G HA2 0.724 4.684 3.960 0.000 0.000 0.333 44 G HA3 0.724 4.684 3.960 0.000 0.000 0.333 44 G C -1.132 173.919 174.900 0.251 0.000 1.143 44 G CA -0.519 44.691 45.100 0.182 0.000 0.914 44 G HN 0.617 nan 8.290 nan 0.000 0.480 45 I N 1.478 122.206 120.570 0.263 0.000 2.534 45 I HA 0.286 4.456 4.170 0.000 0.000 0.286 45 I C 0.211 176.466 176.117 0.231 0.000 1.094 45 I CA -0.765 60.693 61.300 0.263 0.000 1.055 45 I CB 2.372 40.557 38.000 0.309 0.000 1.225 45 I HN 0.623 nan 8.210 nan 0.000 0.435 46 T N 1.738 116.408 114.554 0.192 0.000 2.936 46 T HA 0.963 5.313 4.350 0.000 0.000 0.282 46 T C 0.313 175.126 174.700 0.188 0.000 1.003 46 T CA 0.009 62.219 62.100 0.183 0.000 1.005 46 T CB 2.176 71.126 68.868 0.137 0.000 1.097 46 T HN 1.188 nan 8.240 nan 0.000 0.532 47 G N 0.216 109.123 108.800 0.178 0.000 2.297 47 G HA2 0.183 4.143 3.960 0.000 0.000 0.209 47 G HA3 0.183 4.143 3.960 0.000 0.000 0.209 47 G C -1.139 173.862 174.900 0.170 0.000 1.267 47 G CA -0.539 44.667 45.100 0.178 0.000 1.127 47 G HN 1.124 nan 8.290 nan 0.000 0.498 48 L N 1.878 123.212 121.223 0.186 0.000 2.500 48 L HA 0.594 4.934 4.340 0.000 0.000 0.272 48 L C 2.109 179.077 176.870 0.162 0.000 1.149 48 L CA 1.466 56.394 54.840 0.146 0.000 0.897 48 L CB 0.544 42.716 42.059 0.188 0.000 1.178 48 L HN 1.708 nan 8.230 nan 0.000 0.473 49 A N 3.524 126.406 122.820 0.103 0.000 1.927 49 A HA -0.263 4.057 4.320 0.000 0.000 0.220 49 A C 2.141 179.844 177.584 0.198 0.000 1.185 49 A CA 2.386 54.506 52.037 0.138 0.000 0.639 49 A CB -0.980 17.888 19.000 -0.221 0.000 0.820 49 A HN 0.874 nan 8.150 nan 0.000 0.451 50 T N -1.235 113.391 114.554 0.119 0.000 2.833 50 T HA -0.140 4.210 4.350 0.000 0.000 0.269 50 T C 1.470 176.244 174.700 0.123 0.000 1.054 50 T CA 1.912 64.081 62.100 0.116 0.000 1.135 50 T CB -0.498 68.423 68.868 0.088 0.000 0.869 50 T HN 0.471 nan 8.240 nan 0.000 0.466 51 D N 0.214 120.705 120.400 0.153 0.000 2.162 51 D HA 0.041 4.681 4.640 0.000 0.000 0.203 51 D C 2.253 178.572 176.300 0.031 0.000 0.967 51 D CA 0.530 54.605 54.000 0.125 0.000 0.840 51 D CB -0.378 40.560 40.800 0.231 0.000 0.972 51 D HN 0.284 nan 8.370 nan 0.000 0.482 52 V N 0.943 120.939 119.914 0.137 0.000 2.332 52 V HA -0.248 3.872 4.120 0.000 0.000 0.248 52 V C 2.396 178.510 176.094 0.032 0.000 1.055 52 V CA 1.977 64.371 62.300 0.157 0.000 1.038 52 V CB -0.741 31.301 31.823 0.366 0.000 0.651 52 V HN 0.242 nan 8.190 nan 0.000 0.450 53 T N -0.842 113.775 114.554 0.104 0.000 2.737 53 T HA -0.178 4.172 4.350 0.000 0.000 0.265 53 T C 1.970 176.603 174.700 -0.112 0.000 1.038 53 T CA 2.001 64.111 62.100 0.015 0.000 1.144 53 T CB -0.398 68.546 68.868 0.127 0.000 0.866 53 T HN 0.518 nan 8.240 nan 0.000 0.434 54 T N 2.542 117.039 114.554 -0.095 0.000 2.708 54 T HA 0.035 4.385 4.350 0.000 0.000 0.266 54 T C 1.982 176.468 174.700 -0.357 0.000 1.037 54 T CA 0.867 62.866 62.100 -0.169 0.000 1.146 54 T CB -0.462 68.350 68.868 -0.094 0.000 0.865 54 T HN 0.217 nan 8.240 nan 0.000 0.435 55 L N 1.262 122.203 121.223 -0.470 0.000 2.046 55 L HA -0.131 4.209 4.340 0.000 0.000 0.208 55 L C 2.636 179.158 176.870 -0.581 0.000 1.077 55 L CA 1.428 55.846 54.840 -0.704 0.000 0.747 55 L CB -0.649 41.052 42.059 -0.598 0.000 0.896 55 L HN 0.331 nan 8.230 nan 0.000 0.432 56 N N 0.448 118.894 118.700 -0.423 0.000 2.166 56 N HA -0.228 4.512 4.740 0.000 0.000 0.186 56 N C 1.680 177.053 175.510 -0.229 0.000 1.019 56 N CA 1.533 54.340 53.050 -0.405 0.000 0.856 56 N CB 0.033 37.864 38.487 -1.093 0.000 0.993 56 N HN 0.314 nan 8.380 nan 0.000 0.426 57 E N -0.398 119.655 120.200 -0.246 0.000 2.150 57 E HA -0.179 4.171 4.350 0.000 0.000 0.193 57 E C 1.925 178.437 176.600 -0.147 0.000 0.985 57 E CA 0.912 57.232 56.400 -0.133 0.000 0.814 57 E CB -0.160 29.477 29.700 -0.106 0.000 0.752 57 E HN 0.519 nan 8.360 nan 0.000 0.466 58 M N 0.080 119.476 119.600 -0.341 0.000 2.099 58 M HA -0.129 4.351 4.480 0.000 0.000 0.262 58 M C 1.632 177.730 176.300 -0.336 0.000 1.067 58 M CA 1.630 56.662 55.300 -0.447 0.000 1.124 58 M CB -0.025 32.140 32.600 -0.724 0.000 1.353 58 M HN 0.074 nan 8.290 nan 0.000 0.410 59 F N -0.358 119.447 119.950 -0.243 0.000 2.325 59 F HA -0.111 4.416 4.527 0.000 0.000 0.299 59 F C 2.652 178.151 175.800 -0.502 0.000 1.090 59 F CA 0.650 58.424 58.000 -0.376 0.000 1.392 59 F CB -0.367 38.354 39.000 -0.465 0.000 1.053 59 F HN 0.203 nan 8.300 nan 0.000 0.521 60 R N -0.165 120.277 120.500 -0.097 0.000 2.070 60 R HA -0.239 4.101 4.340 0.000 0.000 0.233 60 R C 2.318 178.669 176.300 0.085 0.000 1.137 60 R CA 1.746 57.889 56.100 0.070 0.000 0.945 60 R CB -0.798 29.605 30.300 0.171 0.000 0.845 60 R HN 0.273 nan 8.270 nan 0.000 0.430 61 Y N 1.654 121.925 120.300 -0.049 0.000 2.081 61 Y HA -0.279 4.271 4.550 0.000 0.000 0.280 61 Y C 1.825 177.718 175.900 -0.011 0.000 1.163 61 Y CA 2.045 60.126 58.100 -0.033 0.000 1.135 61 Y CB -0.119 38.306 38.460 -0.059 0.000 0.970 61 Y HN 0.018 nan 8.280 nan 0.000 0.498 62 K N -0.971 119.639 120.400 0.349 0.000 2.057 62 K HA -0.119 4.201 4.320 0.000 0.000 0.206 62 K C 2.049 178.756 176.600 0.179 0.000 1.050 62 K CA 1.917 58.368 56.287 0.272 0.000 0.935 62 K CB -0.440 32.179 32.500 0.199 0.000 0.715 62 K HN 0.530 nan 8.250 nan 0.000 0.439 63 T N -0.491 114.112 114.554 0.082 0.000 2.995 63 T HA -0.051 4.299 4.350 0.000 0.000 0.269 63 T C 1.629 176.396 174.700 0.112 0.000 1.091 63 T CA 0.960 63.086 62.100 0.045 0.000 1.128 63 T CB -0.154 68.647 68.868 -0.113 0.000 0.891 63 T HN 0.016 nan 8.240 nan 0.000 0.492 64 N N 1.664 120.410 118.700 0.077 0.000 2.106 64 N HA 0.106 4.846 4.740 0.000 0.000 0.188 64 N C 1.835 177.373 175.510 0.046 0.000 1.029 64 N CA 1.009 54.085 53.050 0.044 0.000 0.848 64 N CB -0.552 37.923 38.487 -0.020 0.000 1.007 64 N HN 0.386 nan 8.380 nan 0.000 0.423 65 L N -0.586 120.660 121.223 0.039 0.000 2.141 65 L HA -0.154 4.186 4.340 0.000 0.000 0.209 65 L C 2.150 179.072 176.870 0.087 0.000 1.094 65 L CA 0.847 55.706 54.840 0.033 0.000 0.763 65 L CB -0.451 41.628 42.059 0.033 0.000 0.908 65 L HN 0.194 nan 8.230 nan 0.000 0.437 66 Y N 1.061 121.373 120.300 0.021 0.000 2.200 66 Y HA -0.272 4.278 4.550 0.000 0.000 0.290 66 Y C 2.708 178.618 175.900 0.018 0.000 1.137 66 Y CA 1.704 59.820 58.100 0.026 0.000 1.163 66 Y CB -0.029 38.454 38.460 0.038 0.000 0.988 66 Y HN -0.016 nan 8.280 nan 0.000 0.518 67 K N 0.071 120.611 120.400 0.233 0.000 2.057 67 K HA -0.139 4.181 4.320 0.000 0.000 0.206 67 K C 2.024 178.637 176.600 0.022 0.000 1.050 67 K CA 1.487 57.857 56.287 0.138 0.000 0.935 67 K CB -0.317 32.262 32.500 0.132 0.000 0.715 67 K HN 0.395 nan 8.250 nan 0.000 0.439 68 L N 0.613 121.842 121.223 0.011 0.000 2.131 68 L HA -0.217 4.123 4.340 0.000 0.000 0.210 68 L C 2.146 178.989 176.870 -0.045 0.000 1.092 68 L CA 1.429 56.259 54.840 -0.017 0.000 0.759 68 L CB -0.139 41.908 42.059 -0.019 0.000 0.903 68 L HN 0.170 nan 8.230 nan 0.000 0.435 69 K N -0.954 119.396 120.400 -0.082 0.000 2.121 69 K HA -0.004 4.316 4.320 0.000 0.000 0.203 69 K C 1.990 178.495 176.600 -0.158 0.000 1.041 69 K CA 0.347 56.567 56.287 -0.112 0.000 0.969 69 K CB 0.052 32.477 32.500 -0.125 0.000 0.799 69 K HN 0.066 nan 8.250 nan 0.000 0.456 70 E N 1.293 121.324 120.200 -0.281 0.000 2.150 70 E HA -0.155 4.195 4.350 0.000 0.000 0.193 70 E C -0.186 176.335 176.600 -0.131 0.000 0.985 70 E CA 0.735 56.960 56.400 -0.292 0.000 0.814 70 E CB -0.010 29.339 29.700 -0.584 0.000 0.752 70 E HN 0.285 nan 8.360 nan 0.000 0.466 71 E N 0.023 120.174 120.200 -0.082 0.000 2.553 71 E HA -0.228 4.122 4.350 0.000 0.000 0.264 71 E C -0.061 176.545 176.600 0.010 0.000 1.068 71 E CA 0.660 57.046 56.400 -0.024 0.000 0.774 71 E CB -1.303 28.381 29.700 -0.026 0.000 1.349 71 E HN 0.358 nan 8.360 nan 0.000 0.404 72 R N -1.968 118.559 120.500 0.045 0.000 2.709 72 R HA 0.744 5.084 4.340 0.000 0.000 0.270 72 R C -1.167 175.251 176.300 0.196 0.000 1.038 72 R CA -0.455 55.704 56.100 0.099 0.000 0.872 72 R CB 0.946 31.301 30.300 0.090 0.000 1.259 72 R HN 0.057 nan 8.270 nan 0.000 0.473 73 A N 2.515 125.455 122.820 0.201 0.000 2.388 73 A HA 0.376 4.696 4.320 0.000 0.000 0.257 73 A C 0.219 177.942 177.584 0.232 0.000 1.095 73 A CA -0.730 51.440 52.037 0.222 0.000 0.791 73 A CB 0.282 19.416 19.000 0.224 0.000 1.029 73 A HN 0.720 nan 8.150 nan 0.000 0.489 74 I N 1.130 121.721 120.570 0.035 0.000 2.813 74 I HA 0.083 4.253 4.170 0.000 0.000 0.287 74 I C 0.213 176.227 176.117 -0.172 0.000 1.196 74 I CA 0.099 61.244 61.300 -0.257 0.000 1.421 74 I CB 0.485 38.057 38.000 -0.712 0.000 1.365 74 I HN 0.626 nan 8.210 nan 0.000 0.591 75 E N 7.317 127.451 120.200 -0.110 0.000 2.250 75 E HA 0.271 4.621 4.350 0.000 0.000 0.265 75 E C -1.921 174.568 176.600 -0.185 0.000 1.033 75 E CA -1.858 54.488 56.400 -0.090 0.000 0.888 75 E CB 0.728 30.431 29.700 0.006 0.000 1.151 75 E HN 0.394 nan 8.360 nan 0.000 0.412 76 P HA -0.194 nan 4.420 nan 0.000 0.215 76 P C 0.744 177.697 177.300 -0.579 0.000 1.163 76 P CA 1.597 64.498 63.100 -0.331 0.000 0.894 76 P CB 0.347 31.827 31.700 -0.366 0.000 0.791 77 E N -1.081 118.655 120.200 -0.774 0.000 2.058 77 E HA -0.154 4.196 4.350 0.000 0.000 0.194 77 E C 1.999 178.455 176.600 -0.241 0.000 0.997 77 E CA 1.971 57.999 56.400 -0.621 0.000 0.801 77 E CB -1.382 28.095 29.700 -0.372 0.000 0.746 77 E HN 0.274 nan 8.360 nan 0.000 0.450 78 T N 0.553 115.012 114.554 -0.159 0.000 2.737 78 T HA -0.137 4.213 4.350 0.000 0.000 0.265 78 T C 1.553 176.198 174.700 -0.092 0.000 1.038 78 T CA 1.084 63.132 62.100 -0.087 0.000 1.144 78 T CB -0.476 68.351 68.868 -0.068 0.000 0.866 78 T HN 0.115 nan 8.240 nan 0.000 0.434 79 F N 2.375 122.166 119.950 -0.265 0.000 2.095 79 F HA -0.173 4.354 4.527 0.000 0.000 0.298 79 F C 2.474 178.167 175.800 -0.178 0.000 1.104 79 F CA 1.380 59.211 58.000 -0.282 0.000 1.232 79 F CB -1.109 37.722 39.000 -0.281 0.000 0.987 79 F HN 0.074 nan 8.300 nan 0.000 0.475 80 T N 0.456 114.976 114.554 -0.057 0.000 2.699 80 T HA -0.250 4.100 4.350 0.000 0.000 0.268 80 T C 1.865 176.602 174.700 0.061 0.000 1.036 80 T CA 1.697 63.872 62.100 0.126 0.000 1.147 80 T CB -0.271 68.750 68.868 0.255 0.000 0.862 80 T HN 0.294 nan 8.240 nan 0.000 0.446 81 Q N 0.227 120.010 119.800 -0.030 0.000 2.119 81 Q HA 0.056 4.396 4.340 0.000 0.000 0.201 81 Q C 2.399 178.337 176.000 -0.103 0.000 0.972 81 Q CA 0.782 56.569 55.803 -0.026 0.000 0.847 81 Q CB -0.651 28.073 28.738 -0.023 0.000 0.903 81 Q HN 0.412 nan 8.270 nan 0.000 0.433 82 L N 0.092 121.178 121.223 -0.228 0.000 2.056 82 L HA -0.098 4.242 4.340 0.000 0.000 0.207 82 L C 2.148 178.799 176.870 -0.365 0.000 1.078 82 L CA 1.218 55.898 54.840 -0.267 0.000 0.749 82 L CB -0.556 41.305 42.059 -0.329 0.000 0.901 82 L HN -0.084 nan 8.230 nan 0.000 0.433 83 V N -1.084 118.402 119.914 -0.713 0.000 2.295 83 V HA -0.285 3.835 4.120 0.000 0.000 0.246 83 V C 2.743 178.608 176.094 -0.380 0.000 1.049 83 V CA 1.868 63.692 62.300 -0.793 0.000 1.024 83 V CB -0.768 30.251 31.823 -1.340 0.000 0.648 83 V HN 0.615 nan 8.190 nan 0.000 0.447 84 S N 0.563 116.148 115.700 -0.190 0.000 2.353 84 S HA -0.218 4.252 4.470 0.000 0.000 0.222 84 S C 2.305 176.925 174.600 0.033 0.000 1.035 84 S CA 2.261 60.480 58.200 0.031 0.000 1.025 84 S CB -0.418 62.879 63.200 0.161 0.000 0.902 84 S HN 0.826 nan 8.310 nan 0.000 0.440 85 S N 0.560 116.265 115.700 0.008 0.000 2.399 85 S HA -0.022 4.448 4.470 0.000 0.000 0.231 85 S C 2.025 176.660 174.600 0.059 0.000 1.022 85 S CA 1.367 59.592 58.200 0.042 0.000 0.983 85 S CB -0.713 62.498 63.200 0.017 0.000 0.803 85 S HN 0.458 nan 8.310 nan 0.000 0.480 86 S N 2.101 117.820 115.700 0.032 0.000 2.368 86 S HA 0.151 4.621 4.470 0.000 0.000 0.224 86 S C 1.797 176.434 174.600 0.063 0.000 1.029 86 S CA 1.132 59.359 58.200 0.045 0.000 0.988 86 S CB -0.513 62.739 63.200 0.086 0.000 0.838 86 S HN 0.438 nan 8.310 nan 0.000 0.462 87 L N -0.530 120.728 121.223 0.058 0.000 2.056 87 L HA -0.082 4.258 4.340 0.000 0.000 0.207 87 L C 2.286 179.180 176.870 0.040 0.000 1.078 87 L CA 1.384 56.268 54.840 0.073 0.000 0.749 87 L CB -0.519 41.561 42.059 0.036 0.000 0.901 87 L HN 0.307 nan 8.230 nan 0.000 0.433 88 Y N 0.963 121.231 120.300 -0.054 0.000 2.403 88 Y HA -0.263 4.287 4.550 0.000 0.000 0.291 88 Y C 2.545 178.376 175.900 -0.116 0.000 1.143 88 Y CA 1.535 59.578 58.100 -0.095 0.000 1.257 88 Y CB -0.092 38.325 38.460 -0.071 0.000 0.984 88 Y HN 0.260 nan 8.280 nan 0.000 0.550 89 E N -0.184 120.005 120.200 -0.018 0.000 2.333 89 E HA -0.163 4.187 4.350 0.000 0.000 0.198 89 E C 1.125 177.620 176.600 -0.175 0.000 1.007 89 E CA 0.612 56.971 56.400 -0.069 0.000 0.845 89 E CB 0.099 29.793 29.700 -0.011 0.000 0.766 89 E HN 0.217 nan 8.360 nan 0.000 0.507 90 R N 0.368 120.730 120.500 -0.230 0.000 2.609 90 R HA 0.111 4.451 4.340 0.000 0.000 0.326 90 R C 1.348 177.408 176.300 -0.401 0.000 1.090 90 R CA -0.104 55.813 56.100 -0.304 0.000 1.072 90 R CB 0.182 30.241 30.300 -0.401 0.000 1.330 90 R HN 0.049 nan 8.270 nan 0.000 0.572 91 R N 0.845 120.991 120.500 -0.590 0.000 2.190 91 R HA -0.177 4.163 4.340 0.000 0.000 0.255 91 R C 0.477 176.305 176.300 -0.788 0.000 1.143 91 R CA 1.933 57.490 56.100 -0.905 0.000 0.965 91 R CB -0.484 28.903 30.300 -1.521 0.000 0.889 91 R HN 0.165 nan 8.270 nan 0.000 0.448 92 F N -1.079 118.727 119.950 -0.240 0.000 2.986 92 F HA 0.405 4.932 4.527 0.000 0.000 0.297 92 F C 0.550 176.255 175.800 -0.159 0.000 1.210 92 F CA 0.156 58.056 58.000 -0.167 0.000 1.346 92 F CB 1.208 40.132 39.000 -0.128 0.000 1.007 92 F HN 0.267 nan 8.300 nan 0.000 0.512 93 G N 1.652 110.379 108.800 -0.121 0.000 4.003 93 G HA2 0.032 3.992 3.960 0.000 0.000 0.234 93 G HA3 0.032 3.992 3.960 0.000 0.000 0.234 93 G C -2.954 171.723 174.900 -0.372 0.000 3.841 93 G CA -0.669 44.329 45.100 -0.170 0.000 0.584 93 G HN -0.038 nan 8.290 nan 0.000 0.240 94 P HA 0.245 nan 4.420 nan 0.000 0.272 94 P C -0.698 176.122 177.300 -0.800 0.000 1.240 94 P CA -0.142 62.614 63.100 -0.573 0.000 0.791 94 P CB 1.099 32.533 31.700 -0.445 0.000 0.978 95 Y N -0.164 119.867 120.300 -0.449 0.000 2.335 95 Y HA 0.196 4.746 4.550 0.000 0.000 0.331 95 Y C 0.806 176.459 175.900 -0.412 0.000 1.094 95 Y CA -0.220 57.669 58.100 -0.350 0.000 1.253 95 Y CB 0.087 38.440 38.460 -0.179 0.000 1.203 95 Y HN 0.159 nan 8.280 nan 0.000 0.508 96 F N 3.961 124.003 119.950 0.153 0.000 2.605 96 F HA 0.336 4.863 4.527 0.000 0.000 0.352 96 F C 0.213 176.083 175.800 0.117 0.000 1.236 96 F CA -0.578 57.486 58.000 0.106 0.000 1.267 96 F CB -0.454 38.589 39.000 0.072 0.000 1.632 96 F HN 0.186 nan 8.300 nan 0.000 0.639 97 V N -1.295 118.738 119.914 0.199 0.000 3.160 97 V HA 1.014 5.134 4.120 0.000 0.000 0.310 97 V C -0.077 176.112 176.094 0.158 0.000 1.181 97 V CA -1.073 61.332 62.300 0.176 0.000 1.047 97 V CB 1.808 33.711 31.823 0.133 0.000 1.068 97 V HN 0.339 nan 8.190 nan 0.000 0.441 98 G N 1.217 110.115 108.800 0.164 0.000 4.138 98 G HA2 0.650 4.610 3.960 0.000 0.000 0.335 98 G HA3 0.650 4.610 3.960 0.000 0.000 0.335 98 G C -2.891 172.127 174.900 0.197 0.000 1.517 98 G CA -1.438 43.766 45.100 0.173 0.000 0.960 98 G HN 0.622 nan 8.290 nan 0.000 0.493 99 P HA 0.307 nan 4.420 nan 0.000 0.268 99 P C -0.295 177.250 177.300 0.408 0.000 1.208 99 P CA -0.146 63.100 63.100 0.243 0.000 0.777 99 P CB 1.592 33.283 31.700 -0.015 0.000 0.875 100 V N 2.511 122.641 119.914 0.360 0.000 2.711 100 V HA 0.256 4.376 4.120 0.000 0.000 0.304 100 V C -0.359 175.942 176.094 0.346 0.000 1.097 100 V CA -0.592 61.896 62.300 0.314 0.000 0.906 100 V CB 2.378 34.307 31.823 0.177 0.000 1.015 100 V HN 0.171 nan 8.190 nan 0.000 0.427 101 V N 3.494 123.632 119.914 0.373 0.000 2.513 101 V HA 0.940 5.060 4.120 0.000 0.000 0.299 101 V C 0.205 176.487 176.094 0.313 0.000 1.035 101 V CA -0.194 62.352 62.300 0.411 0.000 0.889 101 V CB 1.805 33.973 31.823 0.576 0.000 0.988 101 V HN 1.089 nan 8.190 nan 0.000 0.440 102 A N 3.262 126.261 122.820 0.297 0.000 2.449 102 A HA 1.036 5.356 4.320 0.000 0.000 0.302 102 A C -0.180 177.563 177.584 0.265 0.000 1.048 102 A CA 0.022 52.200 52.037 0.235 0.000 0.708 102 A CB 2.092 21.158 19.000 0.110 0.000 1.274 102 A HN 1.559 nan 8.150 nan 0.000 0.410 103 G N 0.177 109.133 108.800 0.261 0.000 2.338 103 G HA2 0.497 4.457 3.960 0.000 0.000 0.295 103 G HA3 0.497 4.457 3.960 0.000 0.000 0.295 103 G C -1.807 173.235 174.900 0.236 0.000 1.461 103 G CA -0.659 44.583 45.100 0.236 0.000 0.817 103 G HN 0.666 nan 8.290 nan 0.000 0.556 104 I N 2.052 122.762 120.570 0.234 0.000 2.378 104 I HA 0.299 4.469 4.170 0.000 0.000 0.291 104 I C 1.099 177.341 176.117 0.210 0.000 0.992 104 I CA -0.790 60.626 61.300 0.194 0.000 1.154 104 I CB 1.400 39.482 38.000 0.137 0.000 1.315 104 I HN 0.731 nan 8.210 nan 0.000 0.448 105 N N 5.114 123.904 118.700 0.149 0.000 2.054 105 N HA -0.094 4.646 4.740 0.000 0.000 0.193 105 N C 1.468 177.022 175.510 0.073 0.000 1.066 105 N CA 2.049 55.170 53.050 0.118 0.000 0.853 105 N CB 0.208 38.739 38.487 0.072 0.000 1.048 105 N HN 0.806 nan 8.380 nan 0.000 0.431 106 G N 0.476 109.300 108.800 0.039 0.000 3.042 106 G HA2 -0.022 3.938 3.960 0.000 0.000 0.212 106 G HA3 -0.022 3.938 3.960 0.000 0.000 0.212 106 G C 0.552 175.489 174.900 0.063 0.000 1.166 106 G CA -0.306 44.820 45.100 0.043 0.000 0.767 106 G HN 0.352 nan 8.290 nan 0.000 0.546 107 K N 1.573 122.018 120.400 0.075 0.000 2.379 107 K HA 0.225 4.545 4.320 0.000 0.000 0.284 107 K C -2.515 174.165 176.600 0.134 0.000 1.044 107 K CA -1.452 54.892 56.287 0.095 0.000 0.974 107 K CB 0.721 33.280 32.500 0.098 0.000 0.962 107 K HN -0.069 nan 8.250 nan 0.000 0.474 108 P HA 0.045 nan 4.420 nan 0.000 0.271 108 P C -1.342 176.081 177.300 0.204 0.000 1.216 108 P CA 0.071 63.257 63.100 0.142 0.000 0.776 108 P CB 0.290 32.047 31.700 0.095 0.000 0.881 109 F N 4.718 124.696 119.950 0.047 0.000 2.581 109 F HA 0.670 5.197 4.527 0.000 0.000 0.311 109 F C -1.114 174.706 175.800 0.034 0.000 1.113 109 F CA -0.876 57.146 58.000 0.036 0.000 0.935 109 F CB 1.188 40.216 39.000 0.046 0.000 1.232 109 F HN 0.216 nan 8.300 nan 0.000 0.445 110 I N 2.632 122.775 120.570 -0.712 0.000 2.894 110 I HA 1.009 5.179 4.170 0.000 0.000 0.302 110 I C -1.658 174.021 176.117 -0.730 0.000 1.188 110 I CA -0.940 60.099 61.300 -0.434 0.000 1.014 110 I CB 2.015 39.891 38.000 -0.208 0.000 1.242 110 I HN 0.835 nan 8.210 nan 0.000 0.430 111 A N 2.627 125.248 122.820 -0.331 0.000 2.605 111 A HA 0.911 5.231 4.320 0.000 0.000 0.294 111 A C -0.812 176.594 177.584 -0.298 0.000 1.062 111 A CA -0.134 51.678 52.037 -0.374 0.000 0.682 111 A CB 1.368 20.158 19.000 -0.350 0.000 1.278 111 A HN 1.320 nan 8.150 nan 0.000 0.410 112 G N -0.577 107.966 108.800 -0.428 0.000 2.630 112 G HA2 0.836 4.796 3.960 0.000 0.000 0.296 112 G HA3 0.836 4.796 3.960 0.000 0.000 0.296 112 G C -1.142 173.465 174.900 -0.489 0.000 1.285 112 G CA -0.712 44.244 45.100 -0.241 0.000 0.958 112 G HN 0.712 nan 8.290 nan 0.000 0.479 113 F N -0.579 119.393 119.950 0.037 0.000 2.643 113 F HA 0.436 4.963 4.527 0.000 0.000 0.314 113 F C -0.378 175.455 175.800 0.054 0.000 1.096 113 F CA -1.174 56.848 58.000 0.037 0.000 0.953 113 F CB 2.233 41.252 39.000 0.032 0.000 1.345 113 F HN 0.562 nan 8.300 nan 0.000 0.468 114 D N 0.492 121.048 120.400 0.259 0.000 2.478 114 D HA 0.231 4.871 4.640 0.000 0.000 0.263 114 D C 1.001 177.394 176.300 0.155 0.000 1.153 114 D CA -0.761 53.343 54.000 0.174 0.000 1.038 114 D CB 0.501 41.376 40.800 0.126 0.000 1.120 114 D HN 0.681 nan 8.370 nan 0.000 0.564 115 L N -1.703 119.583 121.223 0.106 0.000 2.450 115 L HA 0.060 4.400 4.340 0.000 0.000 0.224 115 L C 1.339 178.215 176.870 0.010 0.000 1.149 115 L CA 1.064 55.935 54.840 0.051 0.000 0.816 115 L CB -0.793 41.270 42.059 0.008 0.000 0.932 115 L HN 0.509 nan 8.230 nan 0.000 0.449 116 I N -3.550 117.043 120.570 0.038 0.000 3.914 116 I HA 0.585 4.755 4.170 0.000 0.000 0.333 116 I C 1.196 177.405 176.117 0.154 0.000 1.449 116 I CA 0.209 61.524 61.300 0.024 0.000 1.135 116 I CB 0.277 38.256 38.000 -0.034 0.000 1.073 116 I HN 0.243 nan 8.210 nan 0.000 0.401 117 G N 1.029 109.926 108.800 0.161 0.000 2.213 117 G HA2 -0.293 3.667 3.960 0.000 0.000 0.226 117 G HA3 -0.293 3.667 3.960 0.000 0.000 0.226 117 G C 0.451 175.506 174.900 0.257 0.000 0.992 117 G CA -0.065 45.162 45.100 0.212 0.000 0.632 117 G HN 0.508 nan 8.290 nan 0.000 0.511 118 C N 2.513 121.922 119.300 0.182 0.000 2.517 118 C HA 0.418 4.878 4.460 0.000 0.000 0.403 118 C C 1.334 176.377 174.990 0.089 0.000 1.467 118 C CA -0.337 58.745 59.018 0.107 0.000 1.542 118 C CB -1.646 26.137 27.740 0.071 0.000 2.482 118 C HN 0.345 nan 8.230 nan 0.000 0.610 119 I N 6.159 126.731 120.570 0.002 0.000 2.416 119 I HA 0.187 4.357 4.170 0.000 0.000 0.288 119 I C 0.145 176.138 176.117 -0.207 0.000 1.051 119 I CA 0.361 61.538 61.300 -0.205 0.000 1.375 119 I CB 0.631 38.530 38.000 -0.168 0.000 1.407 119 I HN 0.629 nan 8.210 nan 0.000 0.516 120 D N 7.046 127.270 120.400 -0.293 0.000 2.427 120 D HA 0.121 4.761 4.640 0.000 0.000 0.226 120 D C -0.396 175.741 176.300 -0.271 0.000 1.076 120 D CA -0.305 53.571 54.000 -0.207 0.000 0.849 120 D CB 0.951 41.664 40.800 -0.144 0.000 1.052 120 D HN 0.491 nan 8.370 nan 0.000 0.515 121 E N 3.140 123.204 120.200 -0.227 0.000 2.561 121 E HA 0.502 4.852 4.350 0.000 0.000 0.225 121 E C -0.455 175.992 176.600 -0.256 0.000 1.035 121 E CA -0.644 55.592 56.400 -0.273 0.000 0.904 121 E CB 0.519 30.098 29.700 -0.201 0.000 1.291 121 E HN 0.559 nan 8.360 nan 0.000 0.444 122 A N 2.743 125.393 122.820 -0.284 0.000 2.896 122 A HA 0.206 4.526 4.320 0.000 0.000 0.232 122 A C 0.936 178.341 177.584 -0.298 0.000 1.809 122 A CA 0.534 52.400 52.037 -0.285 0.000 0.855 122 A CB -0.054 18.739 19.000 -0.345 0.000 1.773 122 A HN 0.732 nan 8.150 nan 0.000 0.644 123 D N -1.059 119.153 120.400 -0.313 0.000 3.192 123 D HA -0.322 4.318 4.640 0.000 0.000 0.543 123 D C 0.300 176.298 176.300 -0.504 0.000 1.080 123 D CA 2.897 56.591 54.000 -0.510 0.000 1.545 123 D CB -1.297 39.056 40.800 -0.745 0.000 0.300 123 D HN 1.072 nan 8.370 nan 0.000 0.628 124 F N -2.243 117.435 119.950 -0.452 0.000 2.662 124 F HA 0.733 5.260 4.527 0.000 0.000 0.312 124 F C -1.312 174.357 175.800 -0.217 0.000 1.113 124 F CA -1.751 56.052 58.000 -0.328 0.000 0.951 124 F CB 1.141 39.918 39.000 -0.372 0.000 1.344 124 F HN -0.019 nan 8.300 nan 0.000 0.462 125 I N 2.250 122.838 120.570 0.030 0.000 2.582 125 I HA 0.699 4.869 4.170 0.000 0.000 0.292 125 I C -0.821 175.267 176.117 -0.048 0.000 1.066 125 I CA -0.831 60.444 61.300 -0.041 0.000 1.053 125 I CB 2.356 40.309 38.000 -0.079 0.000 1.241 125 I HN 0.780 nan 8.210 nan 0.000 0.421 126 V N 2.215 122.023 119.914 -0.176 0.000 2.914 126 V HA 1.000 5.121 4.120 0.000 0.000 0.314 126 V C -0.600 175.400 176.094 -0.156 0.000 1.084 126 V CA -0.524 61.625 62.300 -0.252 0.000 0.963 126 V CB 1.814 33.294 31.823 -0.572 0.000 1.025 126 V HN 0.772 nan 8.190 nan 0.000 0.432 127 S N 1.223 116.876 115.700 -0.079 0.000 2.537 127 S HA 0.929 5.399 4.470 0.000 0.000 0.271 127 S C -0.320 174.294 174.600 0.023 0.000 1.148 127 S CA 0.756 58.961 58.200 0.008 0.000 0.868 127 S CB 1.218 64.458 63.200 0.066 0.000 1.115 127 S HN 3.007 nan 8.310 nan 0.000 0.461 128 G N 1.456 110.288 108.800 0.054 0.000 2.353 128 G HA2 0.029 3.989 3.960 0.000 0.000 0.615 128 G HA3 0.029 3.989 3.960 0.000 0.000 0.615 128 G C 0.465 175.395 174.900 0.050 0.000 1.280 128 G CA 0.582 45.717 45.100 0.057 0.000 1.000 128 G HN 1.692 nan 8.290 nan 0.000 0.516 129 T N -2.077 112.503 114.554 0.043 0.000 3.051 129 T HA 0.389 4.739 4.350 0.000 0.000 0.269 129 T C 1.531 176.247 174.700 0.027 0.000 1.127 129 T CA 1.926 64.046 62.100 0.033 0.000 1.107 129 T CB 0.186 69.065 68.868 0.018 0.000 0.898 129 T HN 2.080 nan 8.240 nan 0.000 0.517 130 A N 1.249 124.081 122.820 0.021 0.000 2.676 130 A HA 0.584 4.904 4.320 0.000 0.000 0.297 130 A C 1.886 179.476 177.584 0.010 0.000 1.132 130 A CA 0.145 52.191 52.037 0.015 0.000 0.972 130 A CB -0.120 18.881 19.000 0.002 0.000 1.197 130 A HN 0.464 nan 8.150 nan 0.000 0.524 131 S N -0.186 115.529 115.700 0.025 0.000 2.399 131 S HA -0.176 4.294 4.470 0.000 0.000 0.231 131 S C 1.180 175.844 174.600 0.107 0.000 1.022 131 S CA 1.611 59.812 58.200 0.002 0.000 0.983 131 S CB -0.256 62.973 63.200 0.049 0.000 0.803 131 S HN 0.443 nan 8.310 nan 0.000 0.480 132 D N 1.835 122.334 120.400 0.164 0.000 2.097 132 D HA -0.035 4.605 4.640 0.000 0.000 0.197 132 D C 2.281 178.677 176.300 0.160 0.000 0.984 132 D CA 1.295 55.428 54.000 0.221 0.000 0.826 132 D CB -0.483 40.397 40.800 0.133 0.000 0.973 132 D HN 0.461 nan 8.370 nan 0.000 0.460 133 Q N 0.089 119.935 119.800 0.076 0.000 2.084 133 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 133 Q C 2.374 178.380 176.000 0.008 0.000 0.978 133 Q CA 0.673 56.498 55.803 0.037 0.000 0.844 133 Q CB -0.236 28.509 28.738 0.013 0.000 0.898 133 Q HN 0.288 nan 8.270 nan 0.000 0.426 134 L N -0.935 120.268 121.223 -0.034 0.000 2.042 134 L HA -0.190 4.150 4.340 0.000 0.000 0.210 134 L C 1.954 178.740 176.870 -0.141 0.000 1.076 134 L CA 0.993 55.757 54.840 -0.128 0.000 0.749 134 L CB -0.324 41.614 42.059 -0.202 0.000 0.893 134 L HN 0.225 nan 8.230 nan 0.000 0.432 135 F N 0.140 120.080 119.950 -0.017 0.000 2.134 135 F HA -0.149 4.379 4.527 0.000 0.000 0.299 135 F C 2.430 178.209 175.800 -0.034 0.000 1.097 135 F CA 1.432 59.443 58.000 0.019 0.000 1.264 135 F CB -1.194 37.850 39.000 0.074 0.000 1.001 135 F HN 0.022 nan 8.300 nan 0.000 0.479 136 G N -0.652 108.247 108.800 0.166 0.000 2.404 136 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 136 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 136 G C 1.697 176.597 174.900 -0.000 0.000 1.174 136 G CA 0.771 45.917 45.100 0.077 0.000 0.780 136 G HN 0.057 nan 8.290 nan 0.000 0.537 137 M N 0.646 120.217 119.600 -0.049 0.000 2.084 137 M HA -0.052 4.428 4.480 0.000 0.000 0.259 137 M C 2.854 179.049 176.300 -0.175 0.000 1.072 137 M CA 0.799 56.041 55.300 -0.097 0.000 1.107 137 M CB -1.672 30.861 32.600 -0.111 0.000 1.299 137 M HN 0.288 nan 8.290 nan 0.000 0.413 138 C N 0.122 119.212 119.300 -0.349 0.000 2.398 138 C HA -0.182 4.278 4.460 0.000 0.000 0.276 138 C C 2.691 177.361 174.990 -0.533 0.000 1.222 138 C CA 1.331 59.914 59.018 -0.725 0.000 1.746 138 C CB -1.162 25.575 27.740 -1.672 0.000 2.039 138 C HN 0.576 nan 8.230 nan 0.000 0.470 139 E N 1.093 121.154 120.200 -0.232 0.000 2.160 139 E HA -0.139 4.211 4.350 0.000 0.000 0.195 139 E C 2.200 178.847 176.600 0.077 0.000 0.991 139 E CA 1.753 58.210 56.400 0.096 0.000 0.810 139 E CB -0.121 29.687 29.700 0.180 0.000 0.742 139 E HN 0.620 nan 8.360 nan 0.000 0.466 140 S N -0.690 115.018 115.700 0.014 0.000 2.387 140 S HA 0.086 4.556 4.470 0.000 0.000 0.221 140 S C 1.823 176.431 174.600 0.013 0.000 1.041 140 S CA 0.598 58.810 58.200 0.020 0.000 0.959 140 S CB -0.074 63.128 63.200 0.003 0.000 0.843 140 S HN 0.230 nan 8.310 nan 0.000 0.488 141 L N -0.180 121.033 121.223 -0.017 0.000 2.313 141 L HA 0.131 4.472 4.340 0.000 0.000 0.214 141 L C 0.710 177.588 176.870 0.012 0.000 1.119 141 L CA 0.424 55.252 54.840 -0.020 0.000 0.809 141 L CB -0.300 41.728 42.059 -0.052 0.000 0.933 141 L HN 0.294 nan 8.230 nan 0.000 0.449 142 Y N 2.715 122.965 120.300 -0.083 0.000 2.359 142 Y HA 0.190 4.740 4.550 0.000 0.000 0.330 142 Y C 0.385 176.308 175.900 0.038 0.000 1.143 142 Y CA -0.783 57.305 58.100 -0.020 0.000 1.318 142 Y CB 0.466 38.934 38.460 0.013 0.000 1.234 142 Y HN 0.145 nan 8.280 nan 0.000 0.522 143 E N 6.314 126.088 120.200 -0.711 0.000 2.356 143 E HA 0.518 4.868 4.350 0.000 0.000 0.275 143 E C -3.126 172.993 176.600 -0.803 0.000 0.904 143 E CA -2.701 53.410 56.400 -0.483 0.000 0.757 143 E CB 2.112 31.679 29.700 -0.222 0.000 1.232 143 E HN 0.289 nan 8.360 nan 0.000 0.442 144 P HA 0.105 nan 4.420 nan 0.000 0.271 144 P C -0.830 176.383 177.300 -0.145 0.000 1.233 144 P CA -0.135 62.849 63.100 -0.194 0.000 0.789 144 P CB 0.126 31.823 31.700 -0.005 0.000 0.951 145 N N -2.083 116.585 118.700 -0.053 0.000 2.693 145 N HA -0.203 4.537 4.740 0.000 0.000 0.249 145 N C -0.621 174.863 175.510 -0.043 0.000 1.119 145 N CA 0.136 53.170 53.050 -0.027 0.000 0.717 145 N CB -1.868 36.609 38.487 -0.016 0.000 1.071 145 N HN 0.316 nan 8.380 nan 0.000 0.555 146 L N 0.386 121.563 121.223 -0.075 0.000 2.483 146 L HA 0.059 4.399 4.340 0.000 0.000 0.276 146 L C 1.227 178.090 176.870 -0.012 0.000 1.213 146 L CA 0.313 55.118 54.840 -0.057 0.000 0.843 146 L CB 0.321 42.334 42.059 -0.078 0.000 1.107 146 L HN 0.160 nan 8.230 nan 0.000 0.487 147 E N 3.158 123.356 120.200 -0.005 0.000 2.374 147 E HA 0.111 4.461 4.350 0.000 0.000 0.260 147 E C -1.558 175.056 176.600 0.024 0.000 1.101 147 E CA -1.806 54.599 56.400 0.009 0.000 0.907 147 E CB 0.618 30.321 29.700 0.005 0.000 1.014 147 E HN 0.318 nan 8.360 nan 0.000 0.427 148 P HA -0.224 nan 4.420 nan 0.000 0.217 148 P C 0.677 178.016 177.300 0.065 0.000 1.162 148 P CA 1.696 64.819 63.100 0.038 0.000 0.901 148 P CB 0.291 31.999 31.700 0.013 0.000 0.793 149 E N -1.041 119.185 120.200 0.044 0.000 2.153 149 E HA -0.164 4.186 4.350 0.000 0.000 0.194 149 E C 1.653 178.324 176.600 0.118 0.000 0.988 149 E CA 1.243 57.682 56.400 0.066 0.000 0.811 149 E CB -0.741 28.975 29.700 0.027 0.000 0.746 149 E HN 0.353 nan 8.360 nan 0.000 0.466 150 D N -0.303 120.140 120.400 0.072 0.000 2.144 150 D HA -0.062 4.578 4.640 0.000 0.000 0.207 150 D C 1.874 178.204 176.300 0.051 0.000 0.970 150 D CA 0.359 54.389 54.000 0.049 0.000 0.853 150 D CB -0.365 40.440 40.800 0.009 0.000 1.007 150 D HN 0.068 nan 8.370 nan 0.000 0.469 151 L N 0.490 121.747 121.223 0.056 0.000 2.129 151 L HA -0.163 4.177 4.340 0.000 0.000 0.212 151 L C 2.061 178.975 176.870 0.072 0.000 1.087 151 L CA 1.283 56.157 54.840 0.056 0.000 0.757 151 L CB -0.592 41.512 42.059 0.074 0.000 0.896 151 L HN -0.037 nan 8.230 nan 0.000 0.434 152 F N 0.192 120.133 119.950 -0.014 0.000 2.134 152 F HA -0.181 4.346 4.527 0.000 0.000 0.299 152 F C 2.323 178.110 175.800 -0.020 0.000 1.097 152 F CA 1.743 59.731 58.000 -0.020 0.000 1.264 152 F CB -0.203 38.782 39.000 -0.026 0.000 1.001 152 F HN 0.148 nan 8.300 nan 0.000 0.479 153 E N -0.175 119.950 120.200 -0.126 0.000 2.072 153 E HA -0.136 4.214 4.350 0.000 0.000 0.191 153 E C 2.276 178.750 176.600 -0.210 0.000 0.985 153 E CA 1.742 58.017 56.400 -0.207 0.000 0.801 153 E CB -0.874 28.808 29.700 -0.031 0.000 0.750 153 E HN 0.394 nan 8.360 nan 0.000 0.452 154 T N 1.738 116.215 114.554 -0.128 0.000 2.701 154 T HA -0.097 4.253 4.350 0.000 0.000 0.263 154 T C 2.081 176.707 174.700 -0.123 0.000 1.040 154 T CA 0.876 62.916 62.100 -0.100 0.000 1.147 154 T CB -0.284 68.555 68.868 -0.049 0.000 0.865 154 T HN 0.066 nan 8.240 nan 0.000 0.426 155 I N 1.058 121.553 120.570 -0.125 0.000 2.208 155 I HA -0.183 3.987 4.170 0.000 0.000 0.245 155 I C 2.377 178.377 176.117 -0.195 0.000 1.097 155 I CA 1.253 62.479 61.300 -0.124 0.000 1.363 155 I CB -0.152 37.802 38.000 -0.076 0.000 1.051 155 I HN 0.088 nan 8.210 nan 0.000 0.413 156 S N 0.111 115.610 115.700 -0.336 0.000 2.368 156 S HA -0.176 4.294 4.470 0.000 0.000 0.224 156 S C 1.869 176.338 174.600 -0.219 0.000 1.029 156 S CA 1.038 59.026 58.200 -0.353 0.000 0.988 156 S CB -0.289 62.530 63.200 -0.636 0.000 0.838 156 S HN 0.499 nan 8.310 nan 0.000 0.462 157 Q N 0.852 120.535 119.800 -0.196 0.000 2.224 157 Q HA 0.113 4.453 4.340 0.000 0.000 0.203 157 Q C 2.354 178.290 176.000 -0.107 0.000 0.970 157 Q CA 1.144 56.870 55.803 -0.128 0.000 0.865 157 Q CB -0.576 28.098 28.738 -0.108 0.000 0.922 157 Q HN 0.573 nan 8.270 nan 0.000 0.445 158 A N 0.751 123.499 122.820 -0.121 0.000 1.854 158 A HA -0.123 4.197 4.320 0.000 0.000 0.214 158 A C 2.135 179.656 177.584 -0.104 0.000 1.192 158 A CA 1.124 53.091 52.037 -0.118 0.000 0.611 158 A CB -0.653 18.259 19.000 -0.147 0.000 0.832 158 A HN 0.324 nan 8.150 nan 0.000 0.442 159 L N -0.733 120.428 121.223 -0.104 0.000 1.994 159 L HA -0.126 4.214 4.340 0.000 0.000 0.208 159 L C 2.191 179.027 176.870 -0.056 0.000 1.071 159 L CA 1.682 56.475 54.840 -0.078 0.000 0.745 159 L CB -0.561 41.452 42.059 -0.077 0.000 0.892 159 L HN 0.248 nan 8.230 nan 0.000 0.431 160 L N 0.331 121.517 121.223 -0.062 0.000 1.989 160 L HA -0.247 4.093 4.340 0.000 0.000 0.211 160 L C 2.427 179.280 176.870 -0.027 0.000 1.071 160 L CA 1.800 56.617 54.840 -0.038 0.000 0.749 160 L CB -1.592 40.438 42.059 -0.047 0.000 0.890 160 L HN 0.454 nan 8.230 nan 0.000 0.431 161 N N -0.796 117.881 118.700 -0.038 0.000 2.309 161 N HA -0.081 4.659 4.740 0.000 0.000 0.182 161 N C 1.690 177.187 175.510 -0.023 0.000 1.018 161 N CA 1.205 54.239 53.050 -0.028 0.000 0.876 161 N CB 0.083 38.550 38.487 -0.034 0.000 0.972 161 N HN 0.370 nan 8.380 nan 0.000 0.434 162 A N 1.045 123.846 122.820 -0.031 0.000 1.930 162 A HA 0.197 4.517 4.320 0.000 0.000 0.215 162 A C 2.353 179.929 177.584 -0.013 0.000 1.176 162 A CA 1.251 53.273 52.037 -0.025 0.000 0.632 162 A CB -0.449 18.526 19.000 -0.042 0.000 0.819 162 A HN 0.263 nan 8.150 nan 0.000 0.445 163 A N 0.006 122.819 122.820 -0.012 0.000 1.969 163 A HA -0.122 4.198 4.320 0.000 0.000 0.218 163 A C 1.405 178.993 177.584 0.007 0.000 1.169 163 A CA 1.696 53.734 52.037 0.001 0.000 0.635 163 A CB -0.431 18.576 19.000 0.011 0.000 0.810 163 A HN 0.379 nan 8.150 nan 0.000 0.445 164 D N -1.022 119.382 120.400 0.007 0.000 2.363 164 D HA 0.035 4.675 4.640 0.000 0.000 0.226 164 D C 1.366 177.670 176.300 0.007 0.000 1.020 164 D CA 0.339 54.346 54.000 0.012 0.000 0.892 164 D CB 0.092 40.899 40.800 0.012 0.000 0.900 164 D HN 0.174 nan 8.370 nan 0.000 0.531 165 R N 0.240 120.742 120.500 0.003 0.000 2.476 165 R HA 0.118 4.458 4.340 0.000 0.000 0.276 165 R C -0.400 175.900 176.300 0.001 0.000 0.941 165 R CA -0.138 55.963 56.100 0.003 0.000 1.088 165 R CB 0.792 31.094 30.300 0.003 0.000 1.216 165 R HN 0.021 nan 8.270 nan 0.000 0.533 166 D N -0.422 119.976 120.400 -0.002 0.000 2.391 166 D HA 0.345 4.985 4.640 0.000 0.000 0.245 166 D C 0.687 176.974 176.300 -0.021 0.000 1.069 166 D CA -0.294 53.701 54.000 -0.008 0.000 0.831 166 D CB 1.925 42.722 40.800 -0.006 0.000 1.204 166 D HN -0.005 nan 8.370 nan 0.000 0.503 167 A N 3.836 126.639 122.820 -0.028 0.000 1.972 167 A HA -0.044 4.276 4.320 0.000 0.000 0.219 167 A C 1.830 179.364 177.584 -0.083 0.000 1.169 167 A CA 0.916 52.924 52.037 -0.048 0.000 0.635 167 A CB -0.351 18.623 19.000 -0.043 0.000 0.810 167 A HN 0.681 nan 8.150 nan 0.000 0.446 168 L N -0.308 120.871 121.223 -0.073 0.000 2.629 168 L HA 0.174 4.514 4.340 0.000 0.000 0.230 168 L C 0.125 176.943 176.870 -0.088 0.000 1.151 168 L CA -0.225 54.556 54.840 -0.098 0.000 0.924 168 L CB -0.052 41.965 42.059 -0.069 0.000 1.137 168 L HN 0.135 nan 8.230 nan 0.000 0.457 169 S N -0.908 114.755 115.700 -0.063 0.000 2.638 169 S HA 0.892 5.362 4.470 0.000 0.000 0.302 169 S C 0.291 174.885 174.600 -0.011 0.000 1.096 169 S CA 0.062 58.247 58.200 -0.025 0.000 0.953 169 S CB 2.452 65.653 63.200 0.001 0.000 1.107 169 S HN 0.422 nan 8.310 nan 0.000 0.503 170 G N 0.439 109.270 108.800 0.051 0.000 2.301 170 G HA2 0.066 4.026 3.960 0.000 0.000 0.194 170 G HA3 0.066 4.026 3.960 0.000 0.000 0.194 170 G C -1.388 173.678 174.900 0.277 0.000 1.266 170 G CA -0.073 45.101 45.100 0.124 0.000 1.210 170 G HN 0.873 nan 8.290 nan 0.000 0.524 171 W N 0.347 121.668 121.300 0.035 0.000 4.435 171 W HA 0.269 4.929 4.660 0.000 0.000 0.351 171 W C 1.285 177.838 176.519 0.057 0.000 1.319 171 W CA 2.370 59.742 57.345 0.045 0.000 0.791 171 W CB -1.440 28.050 29.460 0.051 0.000 2.419 171 W HN 2.689 nan 8.180 nan 0.000 1.406 172 G N -1.049 107.877 108.800 0.211 0.000 2.515 172 G HA2 0.567 4.527 3.960 0.000 0.000 0.686 172 G HA3 0.567 4.527 3.960 0.000 0.000 0.686 172 G C -0.784 174.182 174.900 0.109 0.000 1.274 172 G CA -0.241 44.945 45.100 0.143 0.000 0.874 172 G HN 1.560 nan 8.290 nan 0.000 0.631 173 A N -1.210 121.644 122.820 0.057 0.000 2.604 173 A HA 1.017 5.337 4.320 0.000 0.000 0.295 173 A C -1.007 176.502 177.584 -0.126 0.000 1.067 173 A CA 0.128 52.158 52.037 -0.012 0.000 0.683 173 A CB 1.920 20.916 19.000 -0.006 0.000 1.281 173 A HN 2.381 nan 8.150 nan 0.000 0.407 174 V N 1.341 121.131 119.914 -0.208 0.000 2.760 174 V HA 0.741 4.861 4.120 0.000 0.000 0.309 174 V C -1.458 174.501 176.094 -0.225 0.000 1.077 174 V CA -0.411 61.636 62.300 -0.423 0.000 0.910 174 V CB 1.914 33.311 31.823 -0.711 0.000 1.008 174 V HN 1.064 nan 8.190 nan 0.000 0.424 175 V N 7.070 126.863 119.914 -0.203 0.000 2.588 175 V HA 0.537 4.657 4.120 0.000 0.000 0.304 175 V C -1.252 174.772 176.094 -0.116 0.000 1.042 175 V CA -0.657 61.623 62.300 -0.033 0.000 0.877 175 V CB 1.847 33.754 31.823 0.140 0.000 0.996 175 V HN 0.836 nan 8.190 nan 0.000 0.425 176 Y N 4.370 124.629 120.300 -0.068 0.000 2.331 176 Y HA 0.575 5.125 4.550 0.000 0.000 0.338 176 Y C 0.110 175.923 175.900 -0.146 0.000 0.992 176 Y CA -0.825 57.180 58.100 -0.159 0.000 1.121 176 Y CB 1.610 39.869 38.460 -0.335 0.000 1.184 176 Y HN 0.361 nan 8.280 nan 0.000 0.469 177 I N 6.006 126.579 120.570 0.004 0.000 2.328 177 I HA 0.280 4.450 4.170 0.000 0.000 0.287 177 I C -0.571 175.505 176.117 -0.068 0.000 1.012 177 I CA -0.803 60.492 61.300 -0.009 0.000 1.195 177 I CB 0.704 38.700 38.000 -0.006 0.000 1.350 177 I HN 0.484 nan 8.210 nan 0.000 0.464 178 I N 7.253 127.764 120.570 -0.099 0.000 2.412 178 I HA 0.406 4.576 4.170 0.000 0.000 0.296 178 I C 0.294 176.396 176.117 -0.026 0.000 0.987 178 I CA -0.122 61.113 61.300 -0.108 0.000 1.180 178 I CB 1.370 39.246 38.000 -0.206 0.000 1.340 178 I HN 0.463 nan 8.210 nan 0.000 0.455 182 D N 1.096 121.500 120.400 0.007 0.000 2.455 182 D HA -0.002 4.638 4.640 0.000 0.000 0.228 182 D C 0.407 176.714 176.300 0.012 0.000 1.070 182 D CA 0.308 54.310 54.000 0.004 0.000 0.881 182 D CB 0.862 41.662 40.800 -0.000 0.000 1.087 182 D HN 0.386 nan 8.370 nan 0.000 0.498 183 E N -0.006 120.202 120.200 0.014 0.000 2.408 183 E HA 0.552 4.902 4.350 0.000 0.000 0.275 183 E C -1.619 174.989 176.600 0.014 0.000 0.935 183 E CA -1.087 55.322 56.400 0.015 0.000 0.775 183 E CB 2.623 32.324 29.700 0.002 0.000 1.277 183 E HN -0.165 nan 8.360 nan 0.000 0.455 184 V N 1.953 121.882 119.914 0.024 0.000 2.483 184 V HA 0.355 4.475 4.120 0.000 0.000 0.297 184 V C -0.643 175.458 176.094 0.013 0.000 1.027 184 V CA -0.768 61.542 62.300 0.018 0.000 0.855 184 V CB 1.628 33.499 31.823 0.080 0.000 0.995 184 V HN 0.616 nan 8.190 nan 0.000 0.424 185 V N 4.711 124.606 119.914 -0.032 0.000 2.483 185 V HA 0.553 4.673 4.120 0.000 0.000 0.295 185 V C -0.067 175.951 176.094 -0.126 0.000 1.035 185 V CA -0.776 61.480 62.300 -0.073 0.000 0.896 185 V CB 1.909 33.661 31.823 -0.118 0.000 0.986 185 V HN 0.839 nan 8.190 nan 0.000 0.447 186 K N 4.996 125.293 120.400 -0.172 0.000 2.502 186 K HA 0.580 4.900 4.320 0.000 0.000 0.254 186 K C -0.835 175.644 176.600 -0.201 0.000 0.947 186 K CA -0.672 55.396 56.287 -0.366 0.000 0.834 186 K CB 1.167 33.367 32.500 -0.499 0.000 1.112 186 K HN 0.695 nan 8.250 nan 0.000 0.427 187 R N 3.135 123.521 120.500 -0.190 0.000 2.637 187 R HA 0.308 4.648 4.340 0.000 0.000 0.291 187 R C -1.133 175.171 176.300 0.007 0.000 0.963 187 R CA -0.901 55.188 56.100 -0.018 0.000 0.901 187 R CB 1.182 31.448 30.300 -0.056 0.000 1.160 187 R HN 0.417 nan 8.270 nan 0.000 0.457 188 Y N 2.414 122.694 120.300 -0.032 0.000 2.326 188 Y HA 0.304 4.854 4.550 0.000 0.000 0.337 188 Y C 0.471 176.390 175.900 0.033 0.000 1.023 188 Y CA -0.568 57.527 58.100 -0.009 0.000 1.143 188 Y CB 0.968 39.415 38.460 -0.022 0.000 1.183 188 Y HN 0.250 nan 8.280 nan 0.000 0.485 189 L N 3.249 124.552 121.223 0.133 0.000 2.421 189 L HA 0.462 4.802 4.340 0.000 0.000 0.263 189 L C 0.011 176.937 176.870 0.093 0.000 1.122 189 L CA -1.053 53.851 54.840 0.106 0.000 0.804 189 L CB 1.068 43.154 42.059 0.044 0.000 1.150 189 L HN 0.475 nan 8.230 nan 0.000 0.457 190 K N 3.366 123.808 120.400 0.070 0.000 2.240 190 K HA 0.608 4.928 4.320 0.000 0.000 0.271 190 K C -0.743 175.881 176.600 0.040 0.000 1.018 190 K CA -0.443 55.876 56.287 0.053 0.000 0.874 190 K CB 0.991 33.516 32.500 0.041 0.000 1.098 190 K HN 0.644 nan 8.250 nan 0.000 0.458 191 M N 1.091 120.717 119.600 0.044 0.000 2.779 191 M HA 0.514 4.994 4.480 0.000 0.000 0.277 191 M C -0.975 175.356 176.300 0.052 0.000 1.284 191 M CA -1.174 54.152 55.300 0.044 0.000 0.801 191 M CB 1.450 34.081 32.600 0.052 0.000 1.712 191 M HN 0.272 nan 8.290 nan 0.000 0.453 192 R N 0.831 121.366 120.500 0.058 0.000 2.817 192 R HA 0.088 4.428 4.340 0.000 0.000 0.264 192 R C -0.263 176.102 176.300 0.109 0.000 1.009 192 R CA -0.082 56.059 56.100 0.069 0.000 1.133 192 R CB 0.073 30.416 30.300 0.071 0.000 1.013 192 R HN 0.561 nan 8.270 nan 0.000 0.453 193 Q N 1.569 121.435 119.800 0.110 0.000 2.155 193 Q HA 0.099 4.439 4.340 0.000 0.000 0.273 193 Q C -0.896 175.277 176.000 0.287 0.000 0.857 193 Q CA 0.000 55.894 55.803 0.151 0.000 1.116 193 Q CB 0.540 29.262 28.738 -0.028 0.000 1.209 193 Q HN 0.626 nan 8.270 nan 0.000 0.460 194 D N 0.000 120.550 120.400 0.249 0.000 6.856 194 D HA 0.000 4.640 4.640 0.000 0.000 0.175 194 D CA 0.000 54.129 54.000 0.215 0.000 0.868 194 D CB 0.000 40.872 40.800 0.120 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683