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 3d47_1_B DATA FIRST_RESID 1 DATA SEQUENCE MENIMTLPKI KHVRAWFIGG ATAEKGAGGG DYHDQGGNHW IDDHIATPMS DATA SEQUENCE KYRDYEQSRQ SFGINVLGTL IVEVEAENRQ TGFAVSTAGE MGCFIVEKHL DATA SEQUENCE NRFIEGKCVS DIKLIHDQML GATMYYSGSG GLVMNTISCV DLALWDLFGK DATA SEQUENCE VVGLPVYKLL GGAVRDEIQF YATGARPDLA KEMGFIGGKM PTHWGPHDGD DATA SEQUENCE AGIRKDAAMV ADMREKCGPD FWLMLDCWMS QDVNYATKLA HACAPFNLKW DATA SEQUENCE IEECLPPQQY EGYRELKRNA PAGMMVTSGE HHGTLQSFRT LAETGIDIMQ DATA SEQUENCE PDVGWCGGLT TLVEIAALAK SRGQLVVPHG SSVYSHHAVI TFTNTPFSEF DATA SEQUENCE LMTSPDCSTL RPQFDPILLD EPVPVNGRIH KSVLDKPGFG VELNRDCHLK DATA SEQUENCE RPYSH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 E N 1.806 122.009 120.200 0.004 0.000 2.392 2 E HA 0.268 4.635 4.350 0.027 0.000 0.259 2 E C -0.453 176.150 176.600 0.005 0.000 1.108 2 E CA -0.259 56.144 56.400 0.004 0.000 0.916 2 E CB 0.444 30.146 29.700 0.003 0.000 0.989 2 E HN 0.304 nan 8.360 nan 0.000 0.432 3 N N 1.337 120.040 118.700 0.005 0.000 2.453 3 N HA 0.086 4.843 4.740 0.027 0.000 0.253 3 N C 0.183 175.698 175.510 0.008 0.000 1.252 3 N CA -0.137 52.917 53.050 0.007 0.000 0.917 3 N CB 0.235 38.726 38.487 0.006 0.000 1.117 3 N HN 0.466 nan 8.380 nan 0.000 0.442 4 I N -1.719 118.858 120.570 0.011 0.000 3.004 4 I HA 0.182 4.368 4.170 0.027 0.000 0.287 4 I C 0.928 177.053 176.117 0.014 0.000 1.144 4 I CA -0.752 60.556 61.300 0.014 0.000 1.353 4 I CB 0.512 38.524 38.000 0.020 0.000 1.417 4 I HN 0.380 nan 8.210 nan 0.000 0.602 5 M N 4.402 124.010 119.600 0.015 0.000 2.252 5 M HA 0.111 4.607 4.480 0.027 0.000 0.348 5 M C 0.178 176.492 176.300 0.023 0.000 1.334 5 M CA 0.067 55.374 55.300 0.013 0.000 1.071 5 M CB 0.399 33.003 32.600 0.006 0.000 1.763 5 M HN 0.915 nan 8.290 nan 0.000 0.452 6 T N 4.375 118.941 114.554 0.019 0.000 2.897 6 T HA 0.531 4.897 4.350 0.027 0.000 0.294 6 T C -0.350 174.370 174.700 0.033 0.000 1.004 6 T CA -0.795 61.319 62.100 0.023 0.000 1.106 6 T CB 0.683 69.560 68.868 0.016 0.000 0.949 6 T HN 0.696 nan 8.240 nan 0.000 0.520 7 L N 4.300 125.546 121.223 0.039 0.000 2.365 7 L HA 0.547 4.903 4.340 0.027 0.000 0.273 7 L C -1.807 175.084 176.870 0.035 0.000 1.000 7 L CA -2.314 52.559 54.840 0.054 0.000 0.819 7 L CB 2.173 44.283 42.059 0.085 0.000 1.284 7 L HN 0.627 nan 8.230 nan 0.000 0.418 8 P HA 0.287 nan 4.420 nan 0.000 0.276 8 P C -1.217 176.091 177.300 0.012 0.000 1.252 8 P CA -0.643 62.470 63.100 0.022 0.000 0.802 8 P CB 1.201 32.918 31.700 0.027 0.000 1.035 9 K N 0.893 121.291 120.400 -0.004 0.000 2.090 9 K HA 0.449 4.786 4.320 0.027 0.000 0.249 9 K C 0.400 176.988 176.600 -0.020 0.000 0.995 9 K CA -0.944 55.333 56.287 -0.017 0.000 0.914 9 K CB 0.768 33.252 32.500 -0.026 0.000 1.057 9 K HN 0.463 nan 8.250 nan 0.000 0.462 10 I N 2.146 122.701 120.570 -0.025 0.000 2.471 10 I HA 0.005 4.191 4.170 0.027 0.000 0.286 10 I C 1.676 177.755 176.117 -0.064 0.000 1.079 10 I CA 0.246 61.534 61.300 -0.021 0.000 1.398 10 I CB 0.758 38.754 38.000 -0.006 0.000 1.403 10 I HN 0.572 nan 8.210 nan 0.000 0.530 11 K N 5.204 125.537 120.400 -0.112 0.000 2.190 11 K HA 0.140 4.476 4.320 0.027 0.000 0.202 11 K C 0.193 176.518 176.600 -0.459 0.000 1.045 11 K CA 0.579 56.673 56.287 -0.323 0.000 0.976 11 K CB 0.470 32.724 32.500 -0.409 0.000 0.849 11 K HN 0.568 nan 8.250 nan 0.000 0.468 12 H N -1.007 118.095 119.070 0.054 0.000 2.928 12 H HA 0.366 4.938 4.556 0.027 0.000 0.371 12 H C -1.590 173.791 175.328 0.089 0.000 1.186 12 H CA -0.827 55.260 56.048 0.065 0.000 1.134 12 H CB 1.913 31.695 29.762 0.032 0.000 1.824 12 H HN -0.077 nan 8.280 nan 0.000 0.554 13 V N 2.429 122.499 119.914 0.261 0.000 2.577 13 V HA 0.517 4.653 4.120 0.027 0.000 0.303 13 V C -0.981 175.202 176.094 0.148 0.000 1.042 13 V CA -0.483 61.922 62.300 0.176 0.000 0.872 13 V CB 1.713 33.607 31.823 0.118 0.000 0.998 13 V HN 0.698 nan 8.190 nan 0.000 0.423 14 R N 4.346 124.863 120.500 0.029 0.000 2.807 14 R HA 0.918 5.274 4.340 0.027 0.000 0.276 14 R C -1.030 175.092 176.300 -0.296 0.000 0.979 14 R CA -0.562 55.393 56.100 -0.242 0.000 0.928 14 R CB 2.354 32.317 30.300 -0.562 0.000 1.191 14 R HN 0.829 nan 8.270 nan 0.000 0.471 15 A N 1.765 124.326 122.820 -0.433 0.000 2.414 15 A HA 0.749 5.085 4.320 0.027 0.000 0.306 15 A C -1.564 175.860 177.584 -0.267 0.000 1.054 15 A CA -0.634 51.306 52.037 -0.161 0.000 0.724 15 A CB 1.404 20.421 19.000 0.028 0.000 1.267 15 A HN 0.588 nan 8.150 nan 0.000 0.418 16 W N 0.544 121.950 121.300 0.176 0.000 2.992 16 W HA 0.679 5.355 4.660 0.027 0.000 0.342 16 W C -1.067 175.605 176.519 0.255 0.000 1.176 16 W CA -0.498 56.943 57.345 0.160 0.000 1.118 16 W CB 2.086 31.575 29.460 0.047 0.000 1.457 16 W HN 0.824 nan 8.180 nan 0.000 0.573 17 F N 0.864 121.007 119.950 0.321 0.000 2.645 17 F HA 0.814 5.357 4.527 0.026 0.000 0.310 17 F C -1.225 174.670 175.800 0.159 0.000 1.102 17 F CA -1.472 56.649 58.000 0.202 0.000 0.952 17 F CB 1.067 40.163 39.000 0.159 0.000 1.326 17 F HN 0.225 nan 8.300 nan 0.000 0.456 18 I N -0.082 120.617 120.570 0.214 0.000 2.894 18 I HA 0.968 5.155 4.170 0.027 0.000 0.302 18 I C 0.156 176.418 176.117 0.242 0.000 1.188 18 I CA -0.821 60.525 61.300 0.077 0.000 1.014 18 I CB 1.741 39.771 38.000 0.050 0.000 1.242 18 I HN 1.442 nan 8.210 nan 0.000 0.430 19 G N 2.212 111.119 108.800 0.179 0.000 2.697 19 G HA2 0.357 4.333 3.960 0.027 0.000 0.240 19 G HA3 0.357 4.333 3.960 0.027 0.000 0.240 19 G C 0.326 175.372 174.900 0.244 0.000 1.346 19 G CA 0.105 45.311 45.100 0.176 0.000 0.887 19 G HN 2.863 nan 8.290 nan 0.000 0.569 20 G N -2.670 106.221 108.800 0.151 0.000 2.795 20 G HA2 0.377 4.353 3.960 0.027 0.000 0.664 20 G HA3 0.377 4.353 3.960 0.027 0.000 0.664 20 G C 1.248 176.202 174.900 0.090 0.000 1.381 20 G CA 1.279 46.445 45.100 0.109 0.000 0.853 20 G HN 2.493 nan 8.290 nan 0.000 0.545 21 A N -0.996 121.848 122.820 0.041 0.000 2.070 21 A HA 0.233 4.570 4.320 0.027 0.000 0.220 21 A C 2.327 179.943 177.584 0.053 0.000 1.159 21 A CA 3.042 55.097 52.037 0.030 0.000 0.656 21 A CB -0.595 18.406 19.000 0.001 0.000 0.800 21 A HN 2.369 nan 8.150 nan 0.000 0.453 22 T N -4.604 110.003 114.554 0.089 0.000 3.134 22 T HA 0.701 5.068 4.350 0.027 0.000 0.260 22 T C 0.410 175.272 174.700 0.269 0.000 1.027 22 T CA 0.500 62.687 62.100 0.145 0.000 0.913 22 T CB 0.171 69.101 68.868 0.103 0.000 1.046 22 T HN 0.660 nan 8.240 nan 0.000 0.553 23 A N 0.887 123.858 122.820 0.250 0.000 3.886 23 A HA 0.725 5.061 4.320 0.027 0.000 0.217 23 A C -1.064 176.578 177.584 0.096 0.000 0.876 23 A CA -0.810 51.342 52.037 0.191 0.000 0.726 23 A CB 0.516 19.665 19.000 0.249 0.000 1.479 23 A HN 0.312 nan 8.150 nan 0.000 0.792 24 E N 1.367 121.604 120.200 0.061 0.000 2.152 24 E HA 0.200 4.567 4.350 0.027 0.000 0.285 24 E C -0.419 176.207 176.600 0.043 0.000 1.043 24 E CA -0.522 55.895 56.400 0.029 0.000 0.839 24 E CB 0.535 30.231 29.700 -0.007 0.000 1.069 24 E HN 0.391 nan 8.360 nan 0.000 0.399 25 K N 3.055 123.474 120.400 0.033 0.000 2.448 25 K HA 0.012 4.348 4.320 0.027 0.000 0.278 25 K C 0.455 177.070 176.600 0.026 0.000 1.009 25 K CA 1.221 57.525 56.287 0.029 0.000 0.995 25 K CB 0.539 33.048 32.500 0.016 0.000 0.917 25 K HN 0.836 nan 8.250 nan 0.000 0.481 26 G N 2.685 111.502 108.800 0.027 0.000 2.136 26 G HA2 -0.300 3.676 3.960 0.027 0.000 0.242 26 G HA3 -0.300 3.676 3.960 0.027 0.000 0.242 26 G C 0.772 175.698 174.900 0.043 0.000 0.989 26 G CA 0.612 45.729 45.100 0.029 0.000 0.682 26 G HN 0.779 nan 8.290 nan 0.000 0.522 27 A N -0.432 122.420 122.820 0.052 0.000 2.125 27 A HA 0.465 4.802 4.320 0.027 0.000 0.219 27 A C 2.921 180.547 177.584 0.070 0.000 1.156 27 A CA 2.050 54.124 52.037 0.062 0.000 0.671 27 A CB -0.601 18.442 19.000 0.073 0.000 0.794 27 A HN 2.666 nan 8.150 nan 0.000 0.459 28 G N -1.446 107.394 108.800 0.066 0.000 2.583 28 G HA2 0.113 4.089 3.960 0.027 0.000 0.292 28 G HA3 0.113 4.089 3.960 0.027 0.000 0.292 28 G C 1.479 176.433 174.900 0.091 0.000 1.203 28 G CA 1.169 46.312 45.100 0.072 0.000 0.987 28 G HN 2.346 nan 8.290 nan 0.000 0.554 29 G N -1.554 107.318 108.800 0.120 0.000 2.536 29 G HA2 0.144 4.121 3.960 0.027 0.000 0.280 29 G HA3 0.144 4.121 3.960 0.027 0.000 0.280 29 G C 1.975 176.977 174.900 0.171 0.000 1.152 29 G CA 2.158 47.343 45.100 0.142 0.000 0.970 29 G HN 2.430 nan 8.290 nan 0.000 0.549 30 G N 0.098 108.909 108.800 0.018 0.000 2.421 30 G HA2 0.155 4.131 3.960 0.027 0.000 0.217 30 G HA3 0.155 4.131 3.960 0.027 0.000 0.217 30 G C 0.710 175.576 174.900 -0.056 0.000 1.143 30 G CA 1.475 46.496 45.100 -0.131 0.000 0.784 30 G HN 0.848 nan 8.290 nan 0.000 0.541 31 D N -0.214 120.209 120.400 0.038 0.000 2.402 31 D HA 0.173 4.830 4.640 0.027 0.000 0.235 31 D C 0.896 177.230 176.300 0.058 0.000 1.226 31 D CA -0.797 53.265 54.000 0.104 0.000 0.918 31 D CB 0.098 40.982 40.800 0.140 0.000 1.043 31 D HN 0.307 nan 8.370 nan 0.000 0.506 32 Y N 1.616 121.989 120.300 0.122 0.000 2.228 32 Y HA -0.228 4.339 4.550 0.028 0.000 0.285 32 Y C 1.746 177.469 175.900 -0.294 0.000 1.178 32 Y CA 1.449 59.477 58.100 -0.121 0.000 1.202 32 Y CB -0.493 37.826 38.460 -0.234 0.000 0.974 32 Y HN 0.633 nan 8.280 nan 0.000 0.527 33 H N -2.023 117.150 119.070 0.172 0.000 2.539 33 H HA 0.054 4.625 4.556 0.025 0.000 0.269 33 H C 0.226 175.501 175.328 -0.089 0.000 0.980 33 H CA 0.186 56.209 56.048 -0.041 0.000 1.152 33 H CB 0.145 29.887 29.762 -0.033 0.000 1.407 33 H HN 0.049 nan 8.280 nan 0.000 0.564 34 D N 1.826 122.256 120.400 0.049 0.000 2.619 34 D HA 0.034 4.691 4.640 0.027 0.000 0.224 34 D C -0.280 176.011 176.300 -0.015 0.000 1.133 34 D CA -0.154 53.860 54.000 0.024 0.000 1.017 34 D CB -0.038 40.798 40.800 0.060 0.000 1.077 34 D HN 0.204 nan 8.370 nan 0.000 0.503 35 Q N 0.173 119.929 119.800 -0.074 0.000 2.333 35 Q HA 0.599 4.956 4.340 0.027 0.000 0.266 35 Q C 0.750 176.743 176.000 -0.012 0.000 1.053 35 Q CA -1.018 54.740 55.803 -0.074 0.000 0.890 35 Q CB 1.053 29.613 28.738 -0.298 0.000 1.337 35 Q HN 0.330 nan 8.270 nan 0.000 0.474 36 G N -0.648 108.183 108.800 0.053 0.000 2.546 36 G HA2 0.466 4.443 3.960 0.027 0.000 0.239 36 G HA3 0.466 4.443 3.960 0.027 0.000 0.239 36 G C -0.039 174.894 174.900 0.055 0.000 1.476 36 G CA 0.003 45.135 45.100 0.053 0.000 1.064 36 G HN 0.488 nan 8.290 nan 0.000 0.561 37 G N -1.997 106.835 108.800 0.052 0.000 2.502 37 G HA2 0.378 4.355 3.960 0.027 0.000 0.305 37 G HA3 0.378 4.355 3.960 0.027 0.000 0.305 37 G C 0.218 175.159 174.900 0.069 0.000 1.190 37 G CA -0.038 45.090 45.100 0.047 0.000 0.933 37 G HN 0.695 nan 8.290 nan 0.000 0.503 38 N N -0.502 118.235 118.700 0.062 0.000 2.725 38 N HA -0.171 4.586 4.740 0.027 0.000 0.249 38 N C -0.235 175.327 175.510 0.086 0.000 1.103 38 N CA 0.944 54.033 53.050 0.064 0.000 0.707 38 N CB -1.293 37.221 38.487 0.045 0.000 1.043 38 N HN 0.701 nan 8.380 nan 0.000 0.553 39 H N 0.526 119.602 119.070 0.010 0.000 2.473 39 H HA 0.084 4.656 4.556 0.026 0.000 0.327 39 H C 1.508 176.827 175.328 -0.015 0.000 1.105 39 H CA -0.378 55.667 56.048 -0.004 0.000 1.280 39 H CB 0.426 30.131 29.762 -0.094 0.000 1.450 39 H HN 0.355 nan 8.280 nan 0.000 0.492 40 W N 5.377 126.774 121.300 0.162 0.000 2.342 40 W HA -0.149 4.523 4.660 0.021 0.000 0.297 40 W C 1.045 177.712 176.519 0.247 0.000 1.213 40 W CA 0.476 57.928 57.345 0.178 0.000 1.251 40 W CB -0.896 28.631 29.460 0.112 0.000 1.136 40 W HN 0.555 nan 8.180 nan 0.000 0.526 41 I N 1.619 121.589 120.570 -1.001 0.000 3.010 41 I HA -0.229 3.957 4.170 0.027 0.000 0.271 41 I C 0.938 176.741 176.117 -0.523 0.000 1.293 41 I CA 1.943 62.471 61.300 -1.288 0.000 1.452 41 I CB -0.415 36.776 38.000 -1.347 0.000 1.082 41 I HN -0.086 nan 8.210 nan 0.000 0.484 42 D N -0.567 119.681 120.400 -0.253 0.000 2.540 42 D HA 0.008 4.664 4.640 0.027 0.000 0.229 42 D C -0.089 176.184 176.300 -0.045 0.000 1.250 42 D CA -0.179 53.718 54.000 -0.170 0.000 0.817 42 D CB 0.166 40.875 40.800 -0.152 0.000 1.060 42 D HN 0.054 nan 8.370 nan 0.000 0.508 43 D N -0.100 120.331 120.400 0.051 0.000 2.494 43 D HA 0.106 4.762 4.640 0.027 0.000 0.217 43 D C -0.260 176.172 176.300 0.219 0.000 1.153 43 D CA -0.075 54.004 54.000 0.130 0.000 0.954 43 D CB -0.594 40.307 40.800 0.170 0.000 1.034 43 D HN 0.250 nan 8.370 nan 0.000 0.518 44 H N 1.794 120.876 119.070 0.021 0.000 2.713 44 H HA -0.201 4.384 4.556 0.047 0.000 0.311 44 H C -0.329 175.035 175.328 0.061 0.000 1.175 44 H CA 0.258 56.299 56.048 -0.012 0.000 1.143 44 H CB -1.308 28.374 29.762 -0.134 0.000 1.434 44 H HN 0.463 nan 8.280 nan 0.000 0.418 45 I N 1.005 121.610 120.570 0.058 0.000 2.496 45 I HA 0.207 4.394 4.170 0.027 0.000 0.285 45 I C 1.234 177.326 176.117 -0.040 0.000 1.080 45 I CA 0.221 61.511 61.300 -0.017 0.000 1.404 45 I CB 0.967 38.905 38.000 -0.103 0.000 1.403 45 I HN 0.460 nan 8.210 nan 0.000 0.539 46 A N 5.468 128.286 122.820 -0.002 0.000 2.488 46 A HA 0.477 4.813 4.320 0.027 0.000 0.249 46 A C 0.359 178.042 177.584 0.165 0.000 1.083 46 A CA 0.141 52.222 52.037 0.073 0.000 0.768 46 A CB 0.016 19.082 19.000 0.109 0.000 1.017 46 A HN 0.838 nan 8.150 nan 0.000 0.496 47 T N -0.637 114.023 114.554 0.175 0.000 2.754 47 T HA 0.619 4.985 4.350 0.027 0.000 0.296 47 T C -2.706 172.057 174.700 0.105 0.000 1.205 47 T CA -1.203 61.060 62.100 0.272 0.000 1.009 47 T CB 1.302 70.362 68.868 0.319 0.000 1.368 47 T HN 0.120 nan 8.240 nan 0.000 0.509 48 P HA 0.123 nan 4.420 nan 0.000 0.230 48 P C 1.092 178.317 177.300 -0.125 0.000 1.158 48 P CA 0.702 63.752 63.100 -0.083 0.000 0.769 48 P CB 0.043 31.657 31.700 -0.145 0.000 0.807 49 M N -1.955 117.555 119.600 -0.149 0.000 2.367 49 M HA 0.090 4.586 4.480 0.027 0.000 0.256 49 M C 1.590 177.925 176.300 0.059 0.000 1.091 49 M CA 0.742 56.003 55.300 -0.066 0.000 1.049 49 M CB -0.876 31.507 32.600 -0.361 0.000 1.406 49 M HN -0.042 nan 8.290 nan 0.000 0.498 50 S N 1.206 116.910 115.700 0.006 0.000 2.537 50 S HA -0.136 4.350 4.470 0.027 0.000 0.240 50 S C 1.590 176.058 174.600 -0.219 0.000 0.981 50 S CA 0.806 59.007 58.200 0.003 0.000 0.948 50 S CB -0.701 62.528 63.200 0.048 0.000 0.759 50 S HN 0.640 nan 8.310 nan 0.000 0.531 51 K N -0.328 119.741 120.400 -0.551 0.000 2.365 51 K HA -0.011 4.325 4.320 0.027 0.000 0.199 51 K C -0.491 175.756 176.600 -0.588 0.000 1.045 51 K CA 0.323 55.964 56.287 -1.077 0.000 0.962 51 K CB -0.343 31.599 32.500 -0.929 0.000 0.759 51 K HN 0.401 nan 8.250 nan 0.000 0.469 52 Y N 1.651 121.866 120.300 -0.141 0.000 2.327 52 Y HA 0.184 4.750 4.550 0.027 0.000 0.336 52 Y C 1.415 177.293 175.900 -0.038 0.000 1.035 52 Y CA -1.244 56.840 58.100 -0.027 0.000 1.165 52 Y CB 1.493 40.034 38.460 0.135 0.000 1.181 52 Y HN -0.089 nan 8.280 nan 0.000 0.494 53 R N 1.479 122.042 120.500 0.105 0.000 2.115 53 R HA -0.203 4.153 4.340 0.027 0.000 0.239 53 R C 0.993 177.253 176.300 -0.066 0.000 1.133 53 R CA 2.449 58.565 56.100 0.028 0.000 0.935 53 R CB -0.473 29.840 30.300 0.021 0.000 0.853 53 R HN 0.753 nan 8.270 nan 0.000 0.433 54 D N -1.129 119.136 120.400 -0.224 0.000 2.351 54 D HA -0.151 4.505 4.640 0.027 0.000 0.216 54 D C 0.422 176.319 176.300 -0.672 0.000 0.968 54 D CA 1.087 54.776 54.000 -0.518 0.000 0.899 54 D CB 0.026 40.345 40.800 -0.801 0.000 0.907 54 D HN 0.427 nan 8.370 nan 0.000 0.514 55 Y N -0.297 120.057 120.300 0.091 0.000 2.682 55 Y HA 0.210 4.775 4.550 0.026 0.000 0.251 55 Y C 1.776 177.724 175.900 0.079 0.000 1.172 55 Y CA -0.713 57.457 58.100 0.118 0.000 1.186 55 Y CB 0.114 38.686 38.460 0.187 0.000 1.216 55 Y HN -0.101 nan 8.280 nan 0.000 0.540 56 E N 0.588 120.832 120.200 0.074 0.000 2.076 56 E HA -0.219 4.148 4.350 0.027 0.000 0.190 56 E C 1.905 178.359 176.600 -0.244 0.000 0.979 56 E CA 1.080 57.443 56.400 -0.062 0.000 0.807 56 E CB 0.329 30.006 29.700 -0.039 0.000 0.761 56 E HN 0.327 nan 8.360 nan 0.000 0.454 57 Q N 0.759 120.489 119.800 -0.118 0.000 2.083 57 Q HA 0.021 4.378 4.340 0.027 0.000 0.198 57 Q C 0.208 176.176 176.000 -0.053 0.000 0.969 57 Q CA 0.971 56.727 55.803 -0.077 0.000 0.838 57 Q CB 0.255 29.013 28.738 0.032 0.000 0.900 57 Q HN 0.100 nan 8.270 nan 0.000 0.436 58 S N -0.984 114.699 115.700 -0.028 0.000 2.532 58 S HA 0.437 4.924 4.470 0.027 0.000 0.299 58 S C 0.096 174.629 174.600 -0.111 0.000 1.105 58 S CA -0.783 57.378 58.200 -0.064 0.000 1.018 58 S CB 1.022 64.190 63.200 -0.054 0.000 1.021 58 S HN 0.351 nan 8.310 nan 0.000 0.483 59 R N 2.382 122.713 120.500 -0.282 0.000 2.119 59 R HA 0.002 4.359 4.340 0.027 0.000 0.222 59 R C 1.976 177.701 176.300 -0.958 0.000 1.088 59 R CA 1.044 56.722 56.100 -0.703 0.000 0.984 59 R CB -0.156 29.722 30.300 -0.702 0.000 0.884 59 R HN 0.725 nan 8.270 nan 0.000 0.447 60 Q N 0.393 119.896 119.800 -0.495 0.000 2.181 60 Q HA -0.158 4.199 4.340 0.027 0.000 0.205 60 Q C 2.210 178.048 176.000 -0.270 0.000 0.980 60 Q CA 2.006 57.594 55.803 -0.357 0.000 0.862 60 Q CB -0.071 28.550 28.738 -0.195 0.000 0.905 60 Q HN 0.355 nan 8.270 nan 0.000 0.429 61 S N 0.730 116.336 115.700 -0.156 0.000 2.399 61 S HA -0.164 4.322 4.470 0.027 0.000 0.231 61 S C 1.592 176.287 174.600 0.157 0.000 1.022 61 S CA 1.185 59.417 58.200 0.054 0.000 0.983 61 S CB -0.534 62.762 63.200 0.160 0.000 0.803 61 S HN 0.562 nan 8.310 nan 0.000 0.480 62 F N 0.796 120.763 119.950 0.028 0.000 2.765 62 F HA 0.626 5.168 4.527 0.024 0.000 0.302 62 F C 1.255 176.952 175.800 -0.172 0.000 1.111 62 F CA -0.702 57.150 58.000 -0.247 0.000 1.359 62 F CB -0.651 38.120 39.000 -0.381 0.000 1.097 62 F HN 0.320 nan 8.300 nan 0.000 0.577 63 G N 1.747 110.401 108.800 -0.242 0.000 2.167 63 G HA2 -0.278 3.698 3.960 0.027 0.000 0.194 63 G HA3 -0.278 3.698 3.960 0.027 0.000 0.194 63 G C 0.648 175.442 174.900 -0.176 0.000 1.027 63 G CA 0.157 45.173 45.100 -0.139 0.000 0.717 63 G HN 0.594 nan 8.290 nan 0.000 0.501 64 I N 0.379 120.646 120.570 -0.505 0.000 3.176 64 I HA -0.028 4.158 4.170 0.027 0.000 0.275 64 I C 1.635 177.682 176.117 -0.117 0.000 1.298 64 I CA 1.480 62.587 61.300 -0.320 0.000 1.445 64 I CB 0.046 37.645 38.000 -0.669 0.000 1.075 64 I HN 0.394 nan 8.210 nan 0.000 0.482 65 N N 0.098 118.729 118.700 -0.115 0.000 2.200 65 N HA -0.043 4.713 4.740 0.027 0.000 0.224 65 N C 1.218 176.728 175.510 0.000 0.000 1.179 65 N CA 0.638 53.675 53.050 -0.023 0.000 0.877 65 N CB -0.472 37.988 38.487 -0.045 0.000 1.072 65 N HN 0.277 nan 8.380 nan 0.000 0.519 66 V N -1.715 118.193 119.914 -0.010 0.000 2.809 66 V HA 0.028 4.164 4.120 0.027 0.000 0.256 66 V C 1.877 177.973 176.094 0.003 0.000 1.080 66 V CA 0.833 63.131 62.300 -0.004 0.000 1.102 66 V CB -0.710 31.105 31.823 -0.014 0.000 0.705 66 V HN 0.147 nan 8.190 nan 0.000 0.475 67 L N 0.928 122.161 121.223 0.016 0.000 2.068 67 L HA 0.462 4.818 4.340 0.027 0.000 0.204 67 L C 1.769 178.667 176.870 0.047 0.000 1.076 67 L CA 1.057 55.904 54.840 0.012 0.000 0.753 67 L CB -1.205 40.863 42.059 0.016 0.000 0.910 67 L HN 0.656 nan 8.230 nan 0.000 0.439 68 G N -0.030 108.823 108.800 0.088 0.000 2.642 68 G HA2 -0.241 3.735 3.960 0.027 0.000 0.231 68 G HA3 -0.241 3.735 3.960 0.027 0.000 0.231 68 G C -0.236 174.751 174.900 0.145 0.000 1.338 68 G CA -0.304 44.875 45.100 0.132 0.000 0.883 68 G HN 0.126 nan 8.290 nan 0.000 0.570 69 T N 0.875 115.537 114.554 0.180 0.000 2.767 69 T HA 0.531 4.897 4.350 0.027 0.000 0.284 69 T C 0.062 174.893 174.700 0.218 0.000 0.973 69 T CA 0.011 62.208 62.100 0.162 0.000 0.996 69 T CB 1.556 70.500 68.868 0.127 0.000 0.927 69 T HN 1.089 nan 8.240 nan 0.000 0.456 70 L N 4.858 126.186 121.223 0.175 0.000 2.295 70 L HA 0.695 5.052 4.340 0.027 0.000 0.285 70 L C -1.172 175.815 176.870 0.195 0.000 1.035 70 L CA -0.371 54.593 54.840 0.207 0.000 0.806 70 L CB 0.486 42.639 42.059 0.156 0.000 1.214 70 L HN 0.609 nan 8.230 nan 0.000 0.426 71 I N 5.547 126.282 120.570 0.275 0.000 2.436 71 I HA 0.467 4.653 4.170 0.027 0.000 0.289 71 I C -0.965 175.371 176.117 0.365 0.000 1.010 71 I CA -0.742 60.745 61.300 0.312 0.000 1.098 71 I CB 2.011 40.214 38.000 0.339 0.000 1.266 71 I HN 0.277 nan 8.210 nan 0.000 0.434 72 V N 5.709 125.813 119.914 0.317 0.000 2.448 72 V HA 0.409 4.546 4.120 0.027 0.000 0.295 72 V C -0.328 175.985 176.094 0.364 0.000 1.025 72 V CA -0.546 61.923 62.300 0.282 0.000 0.859 72 V CB 1.855 33.781 31.823 0.172 0.000 0.988 72 V HN 0.733 nan 8.190 nan 0.000 0.431 73 E N 3.726 124.158 120.200 0.387 0.000 2.199 73 E HA 0.647 5.013 4.350 0.027 0.000 0.265 73 E C -1.802 174.971 176.600 0.289 0.000 0.882 73 E CA -0.503 56.144 56.400 0.412 0.000 0.759 73 E CB 2.272 32.300 29.700 0.548 0.000 1.148 73 E HN 0.460 nan 8.360 nan 0.000 0.412 74 V N 4.203 124.269 119.914 0.254 0.000 2.417 74 V HA 0.310 4.446 4.120 0.027 0.000 0.291 74 V C -0.216 175.991 176.094 0.189 0.000 1.024 74 V CA -0.641 61.775 62.300 0.194 0.000 0.861 74 V CB 1.517 33.430 31.823 0.150 0.000 0.985 74 V HN 0.702 nan 8.190 nan 0.000 0.436 75 E N 3.205 123.514 120.200 0.181 0.000 2.158 75 E HA 0.692 5.059 4.350 0.027 0.000 0.271 75 E C -0.287 176.372 176.600 0.099 0.000 0.911 75 E CA -0.532 55.966 56.400 0.164 0.000 0.767 75 E CB 1.765 31.598 29.700 0.222 0.000 1.120 75 E HN 0.849 nan 8.360 nan 0.000 0.405 76 A N 3.713 126.582 122.820 0.081 0.000 2.257 76 A HA 0.170 4.506 4.320 0.027 0.000 0.289 76 A C 0.947 178.544 177.584 0.021 0.000 1.095 76 A CA -0.386 51.676 52.037 0.042 0.000 0.836 76 A CB 0.525 19.557 19.000 0.053 0.000 1.111 76 A HN 0.823 nan 8.150 nan 0.000 0.497 77 E N 0.925 121.122 120.200 -0.005 0.000 2.209 77 E HA -0.183 4.183 4.350 0.027 0.000 0.196 77 E C 0.877 177.485 176.600 0.013 0.000 0.993 77 E CA 1.523 57.915 56.400 -0.013 0.000 0.819 77 E CB -0.176 29.513 29.700 -0.019 0.000 0.745 77 E HN 0.773 nan 8.360 nan 0.000 0.477 78 N N 0.061 118.776 118.700 0.024 0.000 2.370 78 N HA -0.037 4.719 4.740 0.027 0.000 0.198 78 N C 0.139 175.674 175.510 0.041 0.000 1.156 78 N CA 0.126 53.194 53.050 0.030 0.000 0.839 78 N CB 0.044 38.548 38.487 0.029 0.000 0.989 78 N HN 0.041 nan 8.380 nan 0.000 0.468 79 R N -2.158 118.373 120.500 0.052 0.000 3.785 79 R HA -0.183 4.173 4.340 0.027 0.000 0.476 79 R C -0.460 175.885 176.300 0.075 0.000 0.905 79 R CA 1.021 57.162 56.100 0.067 0.000 1.412 79 R CB -1.758 28.575 30.300 0.056 0.000 2.077 79 R HN 0.441 nan 8.270 nan 0.000 0.504 80 Q N 1.131 120.973 119.800 0.071 0.000 2.394 80 Q HA 0.258 4.614 4.340 0.027 0.000 0.248 80 Q C 0.522 176.586 176.000 0.107 0.000 0.992 80 Q CA 0.969 56.820 55.803 0.081 0.000 0.888 80 Q CB 1.155 29.936 28.738 0.071 0.000 1.257 80 Q HN 0.270 nan 8.270 nan 0.000 0.462 81 T N -2.131 112.501 114.554 0.129 0.000 2.901 81 T HA 0.821 5.187 4.350 0.027 0.000 0.293 81 T C -0.332 174.497 174.700 0.216 0.000 1.084 81 T CA -0.763 61.440 62.100 0.171 0.000 1.008 81 T CB 2.011 70.987 68.868 0.180 0.000 1.170 81 T HN 0.639 nan 8.240 nan 0.000 0.509 82 G N 0.500 109.457 108.800 0.262 0.000 2.659 82 G HA2 0.760 4.737 3.960 0.027 0.000 0.296 82 G HA3 0.760 4.737 3.960 0.027 0.000 0.296 82 G C -1.473 173.670 174.900 0.404 0.000 1.369 82 G CA -1.095 44.186 45.100 0.303 0.000 0.937 82 G HN 1.125 nan 8.290 nan 0.000 0.485 83 F N -0.449 119.630 119.950 0.214 0.000 2.745 83 F HA 0.926 5.469 4.527 0.027 0.000 0.316 83 F C -0.540 175.376 175.800 0.194 0.000 1.155 83 F CA -1.030 57.087 58.000 0.194 0.000 0.937 83 F CB 1.513 40.617 39.000 0.174 0.000 1.361 83 F HN 1.109 nan 8.300 nan 0.000 0.472 84 A N 0.828 123.618 122.820 -0.050 0.000 2.601 84 A HA 0.786 5.122 4.320 0.027 0.000 0.291 84 A C -1.617 175.914 177.584 -0.089 0.000 1.075 84 A CA -0.236 51.599 52.037 -0.336 0.000 0.671 84 A CB 1.251 19.959 19.000 -0.488 0.000 1.277 84 A HN 2.165 nan 8.150 nan 0.000 0.417 85 V N -1.856 117.892 119.914 -0.276 0.000 3.040 85 V HA 1.021 5.157 4.120 0.027 0.000 0.312 85 V C -0.253 175.665 176.094 -0.293 0.000 1.115 85 V CA 0.137 62.337 62.300 -0.167 0.000 0.998 85 V CB 1.323 33.055 31.823 -0.151 0.000 1.042 85 V HN 1.980 nan 8.190 nan 0.000 0.433 86 S N 0.826 116.460 115.700 -0.111 0.000 2.724 86 S HA 0.649 5.135 4.470 0.027 0.000 0.278 86 S C -0.767 173.911 174.600 0.130 0.000 1.190 86 S CA -0.059 58.154 58.200 0.023 0.000 0.860 86 S CB 1.849 65.110 63.200 0.102 0.000 1.206 86 S HN 1.123 nan 8.310 nan 0.000 0.507 87 T N 1.846 116.562 114.554 0.270 0.000 2.743 87 T HA 0.745 5.112 4.350 0.027 0.000 0.292 87 T C 0.450 175.202 174.700 0.086 0.000 0.972 87 T CA 0.320 62.532 62.100 0.187 0.000 0.967 87 T CB 0.960 69.968 68.868 0.232 0.000 0.926 87 T HN 1.078 nan 8.240 nan 0.000 0.459 88 A N 2.436 125.303 122.820 0.078 0.000 2.263 88 A HA 0.579 4.915 4.320 0.027 0.000 0.150 88 A C 1.252 178.858 177.584 0.037 0.000 1.963 88 A CA 0.612 52.677 52.037 0.046 0.000 1.452 88 A CB -0.805 18.232 19.000 0.062 0.000 1.568 88 A HN 1.541 nan 8.150 nan 0.000 0.323 89 G N 0.481 109.330 108.800 0.082 0.000 2.614 89 G HA2 -0.420 3.557 3.960 0.027 0.000 0.303 89 G HA3 -0.420 3.557 3.960 0.027 0.000 0.303 89 G C 0.837 175.679 174.900 -0.096 0.000 1.270 89 G CA 1.470 46.599 45.100 0.047 0.000 0.988 89 G HN 0.990 nan 8.290 nan 0.000 0.551 90 E N -0.341 119.520 120.200 -0.564 0.000 2.097 90 E HA -0.159 4.208 4.350 0.027 0.000 0.196 90 E C 2.841 179.441 176.600 -0.001 0.000 1.000 90 E CA 1.944 58.036 56.400 -0.514 0.000 0.804 90 E CB -0.195 29.032 29.700 -0.789 0.000 0.740 90 E HN 0.566 nan 8.360 nan 0.000 0.454 91 M N -0.459 119.125 119.600 -0.027 0.000 2.159 91 M HA -0.072 4.424 4.480 0.027 0.000 0.263 91 M C 2.367 178.733 176.300 0.110 0.000 1.063 91 M CA 1.383 56.708 55.300 0.040 0.000 1.110 91 M CB -0.244 32.336 32.600 -0.034 0.000 1.374 91 M HN 0.252 nan 8.290 nan 0.000 0.411 92 G N -0.386 108.469 108.800 0.091 0.000 2.432 92 G HA2 -0.197 3.779 3.960 0.027 0.000 0.219 92 G HA3 -0.197 3.779 3.960 0.027 0.000 0.219 92 G C 1.481 176.472 174.900 0.152 0.000 1.135 92 G CA 0.920 46.091 45.100 0.118 0.000 0.767 92 G HN 0.465 nan 8.290 nan 0.000 0.550 93 C N -0.347 119.073 119.300 0.199 0.000 2.440 93 C HA 0.053 4.529 4.460 0.027 0.000 0.278 93 C C 2.388 177.478 174.990 0.166 0.000 1.295 93 C CA 0.588 59.753 59.018 0.244 0.000 1.738 93 C CB -1.200 26.776 27.740 0.392 0.000 1.987 93 C HN 0.498 nan 8.230 nan 0.000 0.492 94 F N 1.701 121.588 119.950 -0.104 0.000 2.069 94 F HA -0.138 4.406 4.527 0.027 0.000 0.298 94 F C 2.142 177.794 175.800 -0.246 0.000 1.113 94 F CA 1.761 59.414 58.000 -0.579 0.000 1.214 94 F CB -0.330 38.314 39.000 -0.593 0.000 0.978 94 F HN 0.133 nan 8.300 nan 0.000 0.474 95 I N -0.516 120.198 120.570 0.240 0.000 2.208 95 I HA -0.310 3.876 4.170 0.027 0.000 0.245 95 I C 2.216 178.378 176.117 0.075 0.000 1.097 95 I CA 1.197 62.639 61.300 0.236 0.000 1.363 95 I CB -0.605 37.552 38.000 0.263 0.000 1.051 95 I HN 0.053 nan 8.210 nan 0.000 0.413 96 V N 0.433 120.363 119.914 0.027 0.000 2.323 96 V HA -0.193 3.943 4.120 0.027 0.000 0.244 96 V C 2.395 178.408 176.094 -0.135 0.000 1.041 96 V CA 1.698 63.987 62.300 -0.019 0.000 1.025 96 V CB -0.553 31.283 31.823 0.022 0.000 0.656 96 V HN 0.389 nan 8.190 nan 0.000 0.451 97 E N 0.004 120.105 120.200 -0.166 0.000 2.208 97 E HA -0.099 4.267 4.350 0.027 0.000 0.193 97 E C 1.713 178.072 176.600 -0.402 0.000 0.988 97 E CA 0.664 56.912 56.400 -0.254 0.000 0.828 97 E CB -0.014 29.663 29.700 -0.038 0.000 0.763 97 E HN 0.459 nan 8.360 nan 0.000 0.478 98 K N -0.835 119.288 120.400 -0.462 0.000 2.374 98 K HA 0.141 4.477 4.320 0.027 0.000 0.202 98 K C 1.083 177.526 176.600 -0.261 0.000 1.040 98 K CA 0.191 56.173 56.287 -0.510 0.000 1.085 98 K CB 0.936 32.803 32.500 -1.055 0.000 0.873 98 K HN 0.316 nan 8.250 nan 0.000 0.539 99 H N -0.812 118.106 119.070 -0.253 0.000 1.985 99 H HA 0.226 4.798 4.556 0.027 0.000 0.159 99 H C 1.495 176.780 175.328 -0.071 0.000 1.010 99 H CA -0.058 55.936 56.048 -0.091 0.000 1.075 99 H CB 0.401 30.220 29.762 0.095 0.000 0.963 99 H HN -0.141 nan 8.280 nan 0.000 0.330 100 L N 2.652 123.867 121.223 -0.013 0.000 2.265 100 L HA -0.165 4.191 4.340 0.027 0.000 0.215 100 L C 2.185 179.022 176.870 -0.055 0.000 1.117 100 L CA 1.108 55.956 54.840 0.014 0.000 0.782 100 L CB -0.585 41.490 42.059 0.026 0.000 0.914 100 L HN 0.526 nan 8.230 nan 0.000 0.441 101 N N 2.183 120.775 118.700 -0.181 0.000 2.272 101 N HA -0.272 4.484 4.740 0.027 0.000 0.185 101 N C 1.788 177.161 175.510 -0.228 0.000 1.014 101 N CA 1.672 54.588 53.050 -0.223 0.000 0.870 101 N CB -0.500 37.689 38.487 -0.498 0.000 0.975 101 N HN 0.551 nan 8.380 nan 0.000 0.433 102 R N -0.465 119.801 120.500 -0.390 0.000 2.189 102 R HA -0.011 4.345 4.340 0.027 0.000 0.223 102 R C 0.894 176.898 176.300 -0.493 0.000 1.092 102 R CA 1.006 56.820 56.100 -0.477 0.000 0.989 102 R CB -0.538 29.385 30.300 -0.628 0.000 0.876 102 R HN 0.165 nan 8.270 nan 0.000 0.457 103 F N 0.494 120.416 119.950 -0.046 0.000 2.714 103 F HA 0.316 4.860 4.527 0.027 0.000 0.294 103 F C 1.846 177.619 175.800 -0.044 0.000 1.120 103 F CA -0.226 57.746 58.000 -0.046 0.000 1.398 103 F CB 0.018 38.979 39.000 -0.065 0.000 1.120 103 F HN -0.119 nan 8.300 nan 0.000 0.589 104 I N -0.327 120.290 120.570 0.080 0.000 2.364 104 I HA -0.049 4.137 4.170 0.027 0.000 0.241 104 I C 0.591 176.719 176.117 0.017 0.000 1.082 104 I CA 0.438 61.767 61.300 0.048 0.000 1.401 104 I CB -0.349 37.677 38.000 0.044 0.000 1.126 104 I HN -0.114 nan 8.210 nan 0.000 0.429 105 E N 1.345 121.548 120.200 0.006 0.000 2.376 105 E HA 0.239 4.605 4.350 0.027 0.000 0.266 105 E C 0.768 177.357 176.600 -0.018 0.000 1.009 105 E CA 0.702 57.102 56.400 -0.001 0.000 0.902 105 E CB 0.497 30.212 29.700 0.025 0.000 0.972 105 E HN 0.522 nan 8.360 nan 0.000 0.439 106 G N 2.755 111.537 108.800 -0.029 0.000 2.232 106 G HA2 -0.212 3.764 3.960 0.027 0.000 0.226 106 G HA3 -0.212 3.764 3.960 0.027 0.000 0.226 106 G C 0.275 175.161 174.900 -0.024 0.000 0.996 106 G CA -0.355 44.727 45.100 -0.029 0.000 0.626 106 G HN 0.345 nan 8.290 nan 0.000 0.509 107 K N 0.295 120.682 120.400 -0.022 0.000 2.107 107 K HA 0.512 4.849 4.320 0.027 0.000 0.251 107 K C 0.714 177.287 176.600 -0.045 0.000 1.012 107 K CA -0.164 56.105 56.287 -0.031 0.000 0.920 107 K CB 1.227 33.708 32.500 -0.031 0.000 1.033 107 K HN 0.372 nan 8.250 nan 0.000 0.478 108 C N 1.239 120.502 119.300 -0.062 0.000 2.604 108 C HA 0.076 4.552 4.460 0.027 0.000 0.396 108 C C 2.349 177.274 174.990 -0.108 0.000 1.282 108 C CA -0.528 58.449 59.018 -0.068 0.000 2.292 108 C CB -0.271 27.424 27.740 -0.074 0.000 2.633 108 C HN 0.623 nan 8.230 nan 0.000 0.620 109 V N 3.212 123.080 119.914 -0.077 0.000 2.828 109 V HA -0.063 4.073 4.120 0.027 0.000 0.260 109 V C 1.896 177.767 176.094 -0.370 0.000 1.101 109 V CA 2.347 64.589 62.300 -0.097 0.000 1.123 109 V CB -1.396 30.469 31.823 0.071 0.000 0.704 109 V HN 1.028 nan 8.190 nan 0.000 0.493 110 S N -0.796 114.626 115.700 -0.463 0.000 2.558 110 S HA 0.029 4.516 4.470 0.027 0.000 0.217 110 S C 0.885 175.128 174.600 -0.594 0.000 0.975 110 S CA 0.353 58.021 58.200 -0.887 0.000 0.912 110 S CB -0.442 62.413 63.200 -0.575 0.000 0.776 110 S HN 0.569 nan 8.310 nan 0.000 0.526 111 D N 1.891 122.073 120.400 -0.364 0.000 2.841 111 D HA 0.285 4.942 4.640 0.027 0.000 0.244 111 D C 1.098 177.238 176.300 -0.266 0.000 1.228 111 D CA -0.016 53.834 54.000 -0.250 0.000 0.872 111 D CB -0.216 40.498 40.800 -0.143 0.000 1.082 111 D HN 0.477 nan 8.370 nan 0.000 0.457 112 I N 0.086 120.402 120.570 -0.424 0.000 2.163 112 I HA -0.263 3.923 4.170 0.027 0.000 0.240 112 I C 2.275 178.268 176.117 -0.208 0.000 1.081 112 I CA 0.991 62.036 61.300 -0.425 0.000 1.353 112 I CB -0.039 37.432 38.000 -0.882 0.000 1.054 112 I HN -0.046 nan 8.210 nan 0.000 0.407 113 K N 0.357 120.657 120.400 -0.167 0.000 2.147 113 K HA -0.198 4.138 4.320 0.027 0.000 0.205 113 K C 2.068 178.679 176.600 0.018 0.000 1.049 113 K CA 1.192 57.469 56.287 -0.015 0.000 0.936 113 K CB -0.245 32.255 32.500 -0.001 0.000 0.722 113 K HN 0.147 nan 8.250 nan 0.000 0.446 114 L N 1.455 122.654 121.223 -0.040 0.000 2.027 114 L HA -0.107 4.249 4.340 0.027 0.000 0.206 114 L C 1.884 178.736 176.870 -0.031 0.000 1.074 114 L CA 1.520 56.340 54.840 -0.033 0.000 0.745 114 L CB -0.242 41.789 42.059 -0.048 0.000 0.898 114 L HN 0.107 nan 8.230 nan 0.000 0.433 115 I N -1.001 119.553 120.570 -0.027 0.000 2.286 115 I HA -0.324 3.862 4.170 0.027 0.000 0.248 115 I C 2.501 178.605 176.117 -0.022 0.000 1.115 115 I CA 1.448 62.742 61.300 -0.012 0.000 1.392 115 I CB -0.500 37.500 38.000 0.000 0.000 1.065 115 I HN 0.441 nan 8.210 nan 0.000 0.418 116 H N 0.953 119.979 119.070 -0.073 0.000 2.293 116 H HA -0.253 4.319 4.556 0.027 0.000 0.300 116 H C 1.885 177.161 175.328 -0.086 0.000 1.082 116 H CA 2.364 58.381 56.048 -0.052 0.000 1.308 116 H CB -0.210 29.552 29.762 0.000 0.000 1.375 116 H HN 0.291 nan 8.280 nan 0.000 0.495 117 D N -0.675 119.685 120.400 -0.066 0.000 2.144 117 D HA -0.149 4.507 4.640 0.027 0.000 0.199 117 D C 2.064 178.222 176.300 -0.237 0.000 0.984 117 D CA 1.284 55.201 54.000 -0.138 0.000 0.834 117 D CB 0.013 40.781 40.800 -0.052 0.000 0.955 117 D HN 0.550 nan 8.370 nan 0.000 0.465 118 Q N -0.763 118.869 119.800 -0.281 0.000 2.123 118 Q HA -0.087 4.269 4.340 0.027 0.000 0.199 118 Q C 2.319 177.873 176.000 -0.744 0.000 0.966 118 Q CA 0.883 56.380 55.803 -0.509 0.000 0.845 118 Q CB -0.067 28.350 28.738 -0.534 0.000 0.907 118 Q HN 0.451 nan 8.270 nan 0.000 0.439 119 M N 0.275 119.545 119.600 -0.549 0.000 2.117 119 M HA -0.164 4.332 4.480 0.027 0.000 0.262 119 M C 2.151 178.216 176.300 -0.391 0.000 1.065 119 M CA 1.363 56.385 55.300 -0.465 0.000 1.114 119 M CB -0.279 32.161 32.600 -0.266 0.000 1.361 119 M HN 0.225 nan 8.290 nan 0.000 0.408 120 L N -0.511 120.487 121.223 -0.375 0.000 2.017 120 L HA -0.121 4.235 4.340 0.027 0.000 0.208 120 L C 2.708 179.447 176.870 -0.218 0.000 1.073 120 L CA 1.419 56.083 54.840 -0.293 0.000 0.745 120 L CB -1.196 40.687 42.059 -0.292 0.000 0.894 120 L HN 0.398 nan 8.230 nan 0.000 0.432 121 G N -0.692 107.976 108.800 -0.220 0.000 2.408 121 G HA2 -0.190 3.786 3.960 0.027 0.000 0.217 121 G HA3 -0.190 3.786 3.960 0.027 0.000 0.217 121 G C 1.702 176.553 174.900 -0.081 0.000 1.150 121 G CA 0.697 45.715 45.100 -0.137 0.000 0.776 121 G HN 0.459 nan 8.290 nan 0.000 0.542 122 A N 0.444 123.163 122.820 -0.169 0.000 2.066 122 A HA 0.118 4.454 4.320 0.027 0.000 0.218 122 A C 2.390 180.135 177.584 0.269 0.000 1.157 122 A CA 2.229 54.296 52.037 0.051 0.000 0.670 122 A CB -0.441 18.495 19.000 -0.107 0.000 0.804 122 A HN 0.512 nan 8.150 nan 0.000 0.453 123 T N -4.271 110.267 114.554 -0.026 0.000 3.054 123 T HA 0.209 4.576 4.350 0.027 0.000 0.255 123 T C 1.529 175.998 174.700 -0.384 0.000 1.035 123 T CA 0.555 62.475 62.100 -0.300 0.000 0.941 123 T CB -0.243 68.271 68.868 -0.589 0.000 1.026 123 T HN 0.278 nan 8.240 nan 0.000 0.533 124 M N 1.574 121.109 119.600 -0.108 0.000 2.195 124 M HA -0.127 4.369 4.480 0.027 0.000 0.260 124 M C 1.911 178.207 176.300 -0.006 0.000 1.066 124 M CA 1.863 57.124 55.300 -0.066 0.000 1.089 124 M CB -0.311 32.292 32.600 0.006 0.000 1.377 124 M HN 0.635 nan 8.290 nan 0.000 0.411 125 Y N -0.752 119.573 120.300 0.042 0.000 2.616 125 Y HA -0.132 4.435 4.550 0.028 0.000 0.296 125 Y C 1.090 177.100 175.900 0.182 0.000 1.154 125 Y CA 0.846 59.009 58.100 0.105 0.000 1.325 125 Y CB -0.960 37.580 38.460 0.133 0.000 1.007 125 Y HN 0.500 nan 8.280 nan 0.000 0.542 126 Y N -1.682 118.326 120.300 -0.486 0.000 2.729 126 Y HA 0.366 4.932 4.550 0.027 0.000 0.266 126 Y C 1.548 177.318 175.900 -0.217 0.000 1.064 126 Y CA -0.182 57.694 58.100 -0.374 0.000 1.251 126 Y CB -0.517 37.602 38.460 -0.569 0.000 1.379 126 Y HN 0.064 nan 8.280 nan 0.000 0.569 127 S N 0.043 115.473 115.700 -0.450 0.000 2.470 127 S HA 0.249 4.735 4.470 0.027 0.000 0.225 127 S C 1.903 176.412 174.600 -0.151 0.000 1.006 127 S CA 0.701 58.692 58.200 -0.348 0.000 0.934 127 S CB -0.658 62.329 63.200 -0.356 0.000 0.778 127 S HN 1.301 nan 8.310 nan 0.000 0.517 128 G N 1.818 110.558 108.800 -0.101 0.000 2.168 128 G HA2 -0.316 3.661 3.960 0.027 0.000 0.257 128 G HA3 -0.316 3.661 3.960 0.027 0.000 0.257 128 G C 0.503 175.376 174.900 -0.044 0.000 0.997 128 G CA 0.754 45.821 45.100 -0.055 0.000 0.708 128 G HN 1.936 nan 8.290 nan 0.000 0.520 129 S N -3.811 111.859 115.700 -0.049 0.000 3.533 129 S HA 0.271 4.757 4.470 0.027 0.000 0.347 129 S C 1.678 176.283 174.600 0.009 0.000 1.101 129 S CA 1.607 59.799 58.200 -0.013 0.000 1.009 129 S CB -1.611 61.598 63.200 0.014 0.000 0.916 129 S HN 2.939 nan 8.310 nan 0.000 0.496 130 G N -1.583 107.210 108.800 -0.012 0.000 2.320 130 G HA2 0.685 4.661 3.960 0.027 0.000 0.297 130 G HA3 0.685 4.661 3.960 0.027 0.000 0.297 130 G C 0.243 175.127 174.900 -0.027 0.000 1.344 130 G CA 0.861 45.967 45.100 0.010 0.000 0.851 130 G HN 2.377 nan 8.290 nan 0.000 0.567 131 G N -1.073 107.709 108.800 -0.029 0.000 2.593 131 G HA2 0.128 4.104 3.960 0.027 0.000 0.237 131 G HA3 0.128 4.104 3.960 0.027 0.000 0.237 131 G C 1.197 176.048 174.900 -0.082 0.000 1.312 131 G CA 0.560 45.608 45.100 -0.086 0.000 0.896 131 G HN 2.205 nan 8.290 nan 0.000 0.574 132 L N 0.236 121.406 121.223 -0.087 0.000 2.030 132 L HA -0.185 4.172 4.340 0.027 0.000 0.222 132 L C 3.112 179.971 176.870 -0.018 0.000 1.082 132 L CA 3.508 58.315 54.840 -0.055 0.000 0.785 132 L CB -0.900 41.136 42.059 -0.039 0.000 0.895 132 L HN 0.915 nan 8.230 nan 0.000 0.439 133 V N -1.131 118.767 119.914 -0.027 0.000 2.427 133 V HA -0.286 3.850 4.120 0.027 0.000 0.248 133 V C 2.438 178.506 176.094 -0.043 0.000 1.051 133 V CA 1.917 64.190 62.300 -0.045 0.000 1.048 133 V CB -0.586 31.142 31.823 -0.159 0.000 0.666 133 V HN 0.556 nan 8.190 nan 0.000 0.456 134 M N 0.866 120.451 119.600 -0.026 0.000 2.254 134 M HA -0.044 4.452 4.480 0.027 0.000 0.265 134 M C 1.762 178.117 176.300 0.091 0.000 1.066 134 M CA 1.455 56.770 55.300 0.026 0.000 1.123 134 M CB -0.885 31.750 32.600 0.058 0.000 1.388 134 M HN 0.311 nan 8.290 nan 0.000 0.425 135 N N -0.782 117.972 118.700 0.090 0.000 2.166 135 N HA -0.096 4.660 4.740 0.027 0.000 0.186 135 N C 1.545 177.130 175.510 0.125 0.000 1.019 135 N CA 1.936 55.083 53.050 0.162 0.000 0.856 135 N CB -0.804 37.731 38.487 0.081 0.000 0.993 135 N HN 0.392 nan 8.380 nan 0.000 0.426 136 T N 1.456 116.057 114.554 0.077 0.000 2.777 136 T HA 0.062 4.429 4.350 0.027 0.000 0.266 136 T C 2.090 176.828 174.700 0.064 0.000 1.040 136 T CA 0.581 62.724 62.100 0.073 0.000 1.141 136 T CB -0.157 68.752 68.868 0.068 0.000 0.868 136 T HN 0.158 nan 8.240 nan 0.000 0.444 137 I N 1.266 121.864 120.570 0.045 0.000 2.226 137 I HA -0.179 4.008 4.170 0.027 0.000 0.245 137 I C 2.657 178.837 176.117 0.105 0.000 1.100 137 I CA 0.958 62.282 61.300 0.041 0.000 1.374 137 I CB -0.348 37.642 38.000 -0.017 0.000 1.057 137 I HN 0.187 nan 8.210 nan 0.000 0.413 138 S N -0.217 115.557 115.700 0.123 0.000 2.368 138 S HA -0.244 4.242 4.470 0.027 0.000 0.225 138 S C 2.160 176.795 174.600 0.058 0.000 1.030 138 S CA 1.433 59.711 58.200 0.130 0.000 0.999 138 S CB -0.667 62.622 63.200 0.149 0.000 0.844 138 S HN 0.573 nan 8.310 nan 0.000 0.459 139 C N 1.352 120.675 119.300 0.039 0.000 2.429 139 C HA -0.014 4.462 4.460 0.027 0.000 0.277 139 C C 2.633 177.634 174.990 0.017 0.000 1.262 139 C CA 0.676 59.681 59.018 -0.022 0.000 1.733 139 C CB -1.290 26.460 27.740 0.018 0.000 2.010 139 C HN 0.412 nan 8.230 nan 0.000 0.483 140 V N 0.655 120.609 119.914 0.067 0.000 2.307 140 V HA -0.196 3.940 4.120 0.027 0.000 0.245 140 V C 2.175 178.334 176.094 0.108 0.000 1.045 140 V CA 2.606 64.957 62.300 0.086 0.000 1.024 140 V CB -0.862 31.009 31.823 0.080 0.000 0.651 140 V HN 0.581 nan 8.190 nan 0.000 0.449 141 D N -0.044 120.443 120.400 0.145 0.000 2.133 141 D HA -0.195 4.462 4.640 0.027 0.000 0.195 141 D C 2.039 178.514 176.300 0.291 0.000 0.997 141 D CA 1.555 55.680 54.000 0.209 0.000 0.840 141 D CB -0.158 40.798 40.800 0.260 0.000 0.947 141 D HN 0.381 nan 8.370 nan 0.000 0.452 142 L N -0.111 121.223 121.223 0.186 0.000 2.056 142 L HA -0.084 4.272 4.340 0.027 0.000 0.207 142 L C 2.595 179.625 176.870 0.268 0.000 1.078 142 L CA 1.062 56.013 54.840 0.184 0.000 0.749 142 L CB -0.518 41.344 42.059 -0.329 0.000 0.901 142 L HN 0.095 nan 8.230 nan 0.000 0.433 143 A N -0.021 122.877 122.820 0.129 0.000 1.972 143 A HA -0.135 4.201 4.320 0.027 0.000 0.219 143 A C 2.242 179.946 177.584 0.201 0.000 1.169 143 A CA 1.281 53.416 52.037 0.163 0.000 0.635 143 A CB -0.553 18.539 19.000 0.153 0.000 0.810 143 A HN 0.363 nan 8.150 nan 0.000 0.446 144 L N -2.940 118.378 121.223 0.158 0.000 2.109 144 L HA -0.159 4.197 4.340 0.027 0.000 0.207 144 L C 2.519 179.430 176.870 0.068 0.000 1.086 144 L CA 1.020 55.894 54.840 0.056 0.000 0.760 144 L CB -0.436 41.582 42.059 -0.070 0.000 0.910 144 L HN 0.593 nan 8.230 nan 0.000 0.437 145 W N 0.569 121.969 121.300 0.167 0.000 2.402 145 W HA -0.193 4.483 4.660 0.028 0.000 0.286 145 W C 2.345 178.900 176.519 0.061 0.000 1.221 145 W CA 1.167 58.602 57.345 0.150 0.000 1.257 145 W CB -0.131 29.436 29.460 0.178 0.000 1.120 145 W HN 0.210 nan 8.180 nan 0.000 0.551 146 D N 0.071 120.697 120.400 0.377 0.000 2.097 146 D HA -0.200 4.456 4.640 0.027 0.000 0.197 146 D C 2.053 178.450 176.300 0.163 0.000 0.984 146 D CA 1.336 55.472 54.000 0.227 0.000 0.826 146 D CB -0.375 40.635 40.800 0.350 0.000 0.973 146 D HN -0.013 nan 8.370 nan 0.000 0.460 147 L N -0.293 121.047 121.223 0.194 0.000 2.012 147 L HA -0.077 4.279 4.340 0.027 0.000 0.210 147 L C 2.060 179.035 176.870 0.175 0.000 1.073 147 L CA 1.609 56.550 54.840 0.169 0.000 0.748 147 L CB -1.058 41.094 42.059 0.157 0.000 0.891 147 L HN 0.088 nan 8.230 nan 0.000 0.431 148 F N 0.699 120.644 119.950 -0.009 0.000 2.095 148 F HA -0.075 4.468 4.527 0.027 0.000 0.298 148 F C 2.267 178.058 175.800 -0.016 0.000 1.104 148 F CA 1.612 59.586 58.000 -0.043 0.000 1.232 148 F CB -1.192 37.732 39.000 -0.127 0.000 0.987 148 F HN 0.155 nan 8.300 nan 0.000 0.475 149 G N -0.108 108.665 108.800 -0.045 0.000 2.440 149 G HA2 -0.276 3.701 3.960 0.027 0.000 0.218 149 G HA3 -0.276 3.701 3.960 0.027 0.000 0.218 149 G C 1.805 176.619 174.900 -0.144 0.000 1.154 149 G CA 0.862 45.847 45.100 -0.192 0.000 0.767 149 G HN 0.371 nan 8.290 nan 0.000 0.552 150 K N -0.212 120.160 120.400 -0.046 0.000 2.155 150 K HA 0.078 4.414 4.320 0.027 0.000 0.203 150 K C 2.531 179.120 176.600 -0.018 0.000 1.052 150 K CA 0.615 56.896 56.287 -0.010 0.000 0.948 150 K CB -0.082 32.452 32.500 0.057 0.000 0.728 150 K HN 0.210 nan 8.250 nan 0.000 0.448 151 V N 0.758 120.662 119.914 -0.016 0.000 2.379 151 V HA -0.186 3.950 4.120 0.027 0.000 0.245 151 V C 2.130 178.179 176.094 -0.074 0.000 1.044 151 V CA 1.379 63.673 62.300 -0.009 0.000 1.036 151 V CB -0.086 31.769 31.823 0.054 0.000 0.664 151 V HN 0.064 nan 8.190 nan 0.000 0.453 152 V N 0.109 119.908 119.914 -0.192 0.000 2.548 152 V HA 0.123 4.260 4.120 0.027 0.000 0.249 152 V C 1.709 177.709 176.094 -0.157 0.000 1.055 152 V CA 1.589 63.747 62.300 -0.237 0.000 1.065 152 V CB -0.683 30.856 31.823 -0.473 0.000 0.681 152 V HN 0.800 nan 8.190 nan 0.000 0.462 153 G N 0.077 108.795 108.800 -0.136 0.000 2.164 153 G HA2 -0.179 3.797 3.960 0.027 0.000 0.212 153 G HA3 -0.179 3.797 3.960 0.027 0.000 0.212 153 G C -0.386 174.450 174.900 -0.106 0.000 1.031 153 G CA 0.096 45.141 45.100 -0.091 0.000 0.730 153 G HN 0.387 nan 8.290 nan 0.000 0.501 154 L N -0.917 120.218 121.223 -0.147 0.000 2.415 154 L HA 0.565 4.921 4.340 0.027 0.000 0.256 154 L C -2.474 174.292 176.870 -0.174 0.000 1.010 154 L CA -2.601 52.143 54.840 -0.161 0.000 0.826 154 L CB 2.779 44.722 42.059 -0.194 0.000 1.405 154 L HN -0.123 nan 8.230 nan 0.000 0.410 155 P HA 0.107 nan 4.420 nan 0.000 0.275 155 P C 0.752 177.923 177.300 -0.216 0.000 1.228 155 P CA -0.382 62.640 63.100 -0.129 0.000 0.786 155 P CB 1.061 32.750 31.700 -0.019 0.000 0.927 156 V N 2.553 122.270 119.914 -0.328 0.000 2.332 156 V HA -0.288 3.848 4.120 0.027 0.000 0.248 156 V C 2.079 178.131 176.094 -0.071 0.000 1.055 156 V CA 2.244 64.353 62.300 -0.318 0.000 1.038 156 V CB -1.670 29.689 31.823 -0.774 0.000 0.651 156 V HN 0.665 nan 8.190 nan 0.000 0.450 157 Y N 1.082 121.464 120.300 0.138 0.000 2.315 157 Y HA -0.170 4.396 4.550 0.028 0.000 0.288 157 Y C 2.179 178.073 175.900 -0.011 0.000 1.154 157 Y CA 1.510 59.635 58.100 0.041 0.000 1.229 157 Y CB -0.607 37.861 38.460 0.014 0.000 0.980 157 Y HN 0.146 nan 8.280 nan 0.000 0.540 158 K N 0.603 120.664 120.400 -0.565 0.000 2.137 158 K HA 0.052 4.388 4.320 0.027 0.000 0.202 158 K C 2.029 178.523 176.600 -0.175 0.000 1.052 158 K CA 1.144 57.166 56.287 -0.441 0.000 0.961 158 K CB -0.157 32.022 32.500 -0.536 0.000 0.741 158 K HN 0.368 nan 8.250 nan 0.000 0.452 159 L N 1.110 122.251 121.223 -0.137 0.000 2.083 159 L HA -0.174 4.182 4.340 0.027 0.000 0.209 159 L C 2.171 179.062 176.870 0.035 0.000 1.083 159 L CA 1.106 55.932 54.840 -0.022 0.000 0.752 159 L CB -0.473 41.619 42.059 0.054 0.000 0.899 159 L HN 0.179 nan 8.230 nan 0.000 0.433 160 L N -0.484 120.733 121.223 -0.011 0.000 2.362 160 L HA -0.022 4.335 4.340 0.027 0.000 0.219 160 L C 1.351 178.244 176.870 0.038 0.000 1.134 160 L CA 0.877 55.717 54.840 -0.000 0.000 0.807 160 L CB -0.429 41.597 42.059 -0.055 0.000 0.927 160 L HN 0.553 nan 8.230 nan 0.000 0.447 161 G N -1.081 107.736 108.800 0.027 0.000 2.155 161 G HA2 0.119 4.096 3.960 0.027 0.000 0.130 161 G HA3 0.119 4.096 3.960 0.027 0.000 0.130 161 G C 0.458 175.386 174.900 0.047 0.000 1.027 161 G CA -0.354 44.769 45.100 0.038 0.000 0.705 161 G HN 0.686 nan 8.290 nan 0.000 0.496 162 G N -0.770 108.064 108.800 0.056 0.000 2.733 162 G HA2 0.436 4.412 3.960 0.027 0.000 0.686 162 G HA3 0.436 4.412 3.960 0.027 0.000 0.686 162 G C 0.410 175.415 174.900 0.174 0.000 1.373 162 G CA 0.715 45.890 45.100 0.125 0.000 0.838 162 G HN 2.113 nan 8.290 nan 0.000 0.588 163 A N -0.419 122.539 122.820 0.230 0.000 2.407 163 A HA 0.714 5.050 4.320 0.027 0.000 0.248 163 A C 1.627 179.212 177.584 0.002 0.000 1.082 163 A CA 0.697 52.753 52.037 0.031 0.000 0.785 163 A CB 0.937 19.863 19.000 -0.124 0.000 1.020 163 A HN 2.357 nan 8.150 nan 0.000 0.489 164 V N -0.845 119.048 119.914 -0.035 0.000 3.427 164 V HA 0.407 4.544 4.120 0.027 0.000 0.305 164 V C 0.283 176.351 176.094 -0.043 0.000 1.412 164 V CA 0.296 62.586 62.300 -0.018 0.000 1.086 164 V CB -1.509 30.318 31.823 0.006 0.000 0.964 164 V HN 0.960 nan 8.190 nan 0.000 0.439 165 R N -1.773 118.675 120.500 -0.088 0.000 2.643 165 R HA 0.500 4.857 4.340 0.027 0.000 0.269 165 R C -0.905 175.289 176.300 -0.177 0.000 1.037 165 R CA -0.583 55.453 56.100 -0.106 0.000 0.894 165 R CB 1.116 31.354 30.300 -0.103 0.000 1.238 165 R HN -0.061 nan 8.270 nan 0.000 0.459 166 D N 0.959 121.250 120.400 -0.182 0.000 2.269 166 D HA -0.071 4.585 4.640 0.027 0.000 0.208 166 D C -0.120 175.886 176.300 -0.490 0.000 0.963 166 D CA 1.425 55.233 54.000 -0.320 0.000 0.864 166 D CB 0.441 41.116 40.800 -0.208 0.000 0.936 166 D HN 0.649 nan 8.370 nan 0.000 0.505 167 E N -0.547 119.476 120.200 -0.295 0.000 2.412 167 E HA 0.487 4.853 4.350 0.027 0.000 0.279 167 E C -1.050 175.429 176.600 -0.201 0.000 0.984 167 E CA -0.795 55.454 56.400 -0.251 0.000 0.788 167 E CB 1.536 31.160 29.700 -0.126 0.000 1.277 167 E HN -0.170 nan 8.360 nan 0.000 0.455 168 I N 2.144 122.589 120.570 -0.209 0.000 2.336 168 I HA 0.161 4.347 4.170 0.027 0.000 0.292 168 I C -0.158 175.785 176.117 -0.291 0.000 0.991 168 I CA -0.725 60.389 61.300 -0.310 0.000 1.227 168 I CB 1.463 39.181 38.000 -0.469 0.000 1.366 168 I HN 0.497 nan 8.210 nan 0.000 0.466 169 Q N 5.634 125.282 119.800 -0.254 0.000 2.230 169 Q HA 0.647 5.004 4.340 0.027 0.000 0.253 169 Q C -1.500 174.398 176.000 -0.170 0.000 0.919 169 Q CA -0.546 55.196 55.803 -0.103 0.000 0.908 169 Q CB 1.761 30.483 28.738 -0.027 0.000 1.245 169 Q HN 0.391 nan 8.270 nan 0.000 0.437 170 F N 1.233 121.256 119.950 0.123 0.000 2.538 170 F HA 0.483 5.025 4.527 0.026 0.000 0.325 170 F C -0.616 175.409 175.800 0.374 0.000 1.066 170 F CA -1.121 57.037 58.000 0.263 0.000 0.946 170 F CB 1.446 40.652 39.000 0.343 0.000 1.199 170 F HN 0.605 nan 8.300 nan 0.000 0.473 171 Y N 0.605 121.183 120.300 0.463 0.000 2.468 171 Y HA 0.889 5.454 4.550 0.025 0.000 0.342 171 Y C -0.982 174.952 175.900 0.057 0.000 1.021 171 Y CA -2.019 56.188 58.100 0.178 0.000 1.079 171 Y CB 0.929 39.439 38.460 0.084 0.000 1.226 171 Y HN 0.689 nan 8.280 nan 0.000 0.460 172 A N 2.110 124.847 122.820 -0.137 0.000 2.317 172 A HA 0.676 5.012 4.320 0.027 0.000 0.327 172 A C -0.669 176.849 177.584 -0.111 0.000 1.178 172 A CA -0.767 51.000 52.037 -0.450 0.000 0.817 172 A CB 0.526 18.883 19.000 -1.071 0.000 1.189 172 A HN 0.809 nan 8.150 nan 0.000 0.489 173 T N 1.575 116.058 114.554 -0.119 0.000 2.749 173 T HA 0.701 5.067 4.350 0.027 0.000 0.287 173 T C 0.383 174.884 174.700 -0.331 0.000 0.970 173 T CA 0.447 62.517 62.100 -0.051 0.000 0.980 173 T CB 1.103 70.036 68.868 0.108 0.000 0.924 173 T HN 1.554 nan 8.240 nan 0.000 0.456 174 G N 0.937 109.369 108.800 -0.613 0.000 2.321 174 G HA2 0.495 4.471 3.960 0.027 0.000 0.296 174 G HA3 0.495 4.471 3.960 0.027 0.000 0.296 174 G C 0.127 174.514 174.900 -0.855 0.000 1.287 174 G CA -0.165 44.050 45.100 -1.475 0.000 0.846 174 G HN 0.610 nan 8.290 nan 0.000 0.508 175 A N -0.738 121.609 122.820 -0.790 0.000 2.238 175 A HA 0.377 4.714 4.320 0.027 0.000 0.208 175 A C 1.075 178.569 177.584 -0.150 0.000 1.177 175 A CA 0.740 52.638 52.037 -0.232 0.000 0.804 175 A CB -0.058 18.939 19.000 -0.004 0.000 0.823 175 A HN 0.262 nan 8.150 nan 0.000 0.482 176 R N 0.002 120.378 120.500 -0.207 0.000 2.748 176 R HA 0.208 4.564 4.340 0.027 0.000 0.283 176 R C -2.397 173.861 176.300 -0.070 0.000 1.507 176 R CA -1.921 54.112 56.100 -0.111 0.000 1.666 176 R CB 0.287 30.525 30.300 -0.102 0.000 1.237 176 R HN 0.274 nan 8.270 nan 0.000 0.633 177 P HA -0.176 nan 4.420 nan 0.000 0.222 177 P C 0.592 177.879 177.300 -0.022 0.000 1.147 177 P CA 1.170 64.348 63.100 0.130 0.000 0.790 177 P CB 0.373 32.231 31.700 0.263 0.000 0.780 178 D N 0.586 120.929 120.400 -0.095 0.000 2.117 178 D HA -0.148 4.508 4.640 0.027 0.000 0.198 178 D C 2.140 178.338 176.300 -0.170 0.000 0.982 178 D CA 0.948 54.833 54.000 -0.193 0.000 0.828 178 D CB -1.214 39.513 40.800 -0.122 0.000 0.967 178 D HN 0.219 nan 8.370 nan 0.000 0.464 179 L N 0.471 121.640 121.223 -0.091 0.000 2.093 179 L HA -0.021 4.335 4.340 0.027 0.000 0.208 179 L C 2.865 179.731 176.870 -0.006 0.000 1.085 179 L CA 1.028 55.836 54.840 -0.054 0.000 0.755 179 L CB -0.498 41.540 42.059 -0.035 0.000 0.904 179 L HN 0.063 nan 8.230 nan 0.000 0.435 180 A N 0.237 123.078 122.820 0.034 0.000 1.933 180 A HA -0.264 4.073 4.320 0.027 0.000 0.218 180 A C 2.403 180.137 177.584 0.251 0.000 1.175 180 A CA 1.965 54.137 52.037 0.225 0.000 0.628 180 A CB -0.444 18.668 19.000 0.186 0.000 0.814 180 A HN 0.331 nan 8.150 nan 0.000 0.444 181 K N -0.204 120.118 120.400 -0.131 0.000 2.097 181 K HA -0.186 4.150 4.320 0.027 0.000 0.206 181 K C 1.900 178.418 176.600 -0.138 0.000 1.049 181 K CA 1.592 57.667 56.287 -0.352 0.000 0.933 181 K CB -0.192 31.709 32.500 -1.000 0.000 0.717 181 K HN 0.621 nan 8.250 nan 0.000 0.442 182 E N 0.203 120.331 120.200 -0.120 0.000 2.085 182 E HA -0.202 4.164 4.350 0.027 0.000 0.194 182 E C 1.933 178.497 176.600 -0.059 0.000 0.994 182 E CA 1.608 57.958 56.400 -0.083 0.000 0.801 182 E CB -0.081 29.578 29.700 -0.068 0.000 0.743 182 E HN 0.421 nan 8.360 nan 0.000 0.453 183 M N -1.102 118.490 119.600 -0.013 0.000 2.557 183 M HA -0.009 4.487 4.480 0.027 0.000 0.259 183 M C 1.297 177.464 176.300 -0.222 0.000 1.086 183 M CA 1.075 56.328 55.300 -0.077 0.000 1.096 183 M CB 0.498 33.115 32.600 0.027 0.000 1.424 183 M HN 0.329 nan 8.290 nan 0.000 0.488 184 G N -0.218 108.497 108.800 -0.142 0.000 2.184 184 G HA2 -0.203 3.773 3.960 0.027 0.000 0.206 184 G HA3 -0.203 3.773 3.960 0.027 0.000 0.206 184 G C -0.025 174.769 174.900 -0.176 0.000 0.995 184 G CA -0.731 44.259 45.100 -0.182 0.000 0.651 184 G HN 0.296 nan 8.290 nan 0.000 0.511 185 F N 0.678 120.661 119.950 0.054 0.000 2.485 185 F HA 0.460 5.004 4.527 0.030 0.000 0.327 185 F C 2.183 178.041 175.800 0.097 0.000 1.203 185 F CA 0.152 58.209 58.000 0.094 0.000 1.295 185 F CB 0.502 39.594 39.000 0.153 0.000 1.191 185 F HN 0.133 nan 8.300 nan 0.000 0.588 186 I N -1.179 119.445 120.570 0.089 0.000 3.728 186 I HA 0.483 4.669 4.170 0.027 0.000 0.307 186 I C 0.614 176.240 176.117 -0.818 0.000 1.276 186 I CA 0.405 61.486 61.300 -0.366 0.000 1.285 186 I CB -0.435 37.150 38.000 -0.692 0.000 1.038 186 I HN 0.477 nan 8.210 nan 0.000 0.445 187 G N 0.048 108.424 108.800 -0.706 0.000 2.506 187 G HA2 0.540 4.516 3.960 0.027 0.000 0.292 187 G HA3 0.540 4.516 3.960 0.027 0.000 0.292 187 G C -1.503 173.004 174.900 -0.655 0.000 1.425 187 G CA -0.246 44.092 45.100 -1.270 0.000 0.788 187 G HN 0.247 nan 8.290 nan 0.000 0.490 188 G N -0.229 108.251 108.800 -0.534 0.000 2.723 188 G HA2 0.569 4.545 3.960 0.027 0.000 0.295 188 G HA3 0.569 4.545 3.960 0.027 0.000 0.295 188 G C -1.011 173.815 174.900 -0.124 0.000 1.464 188 G CA -0.565 44.497 45.100 -0.063 0.000 1.012 188 G HN 0.556 nan 8.290 nan 0.000 0.522 189 K N 2.906 123.274 120.400 -0.053 0.000 2.240 189 K HA 0.622 4.959 4.320 0.027 0.000 0.271 189 K C -0.005 176.581 176.600 -0.023 0.000 1.018 189 K CA -0.517 55.713 56.287 -0.095 0.000 0.874 189 K CB 0.863 33.375 32.500 0.020 0.000 1.098 189 K HN 0.447 nan 8.250 nan 0.000 0.458 190 M N 5.553 125.140 119.600 -0.022 0.000 2.537 190 M HA 0.450 4.947 4.480 0.027 0.000 0.324 190 M C -2.213 174.126 176.300 0.065 0.000 1.187 190 M CA -2.178 53.128 55.300 0.010 0.000 0.993 190 M CB 1.902 34.517 32.600 0.024 0.000 1.666 190 M HN 0.482 nan 8.290 nan 0.000 0.461 191 P HA 0.217 nan 4.420 nan 0.000 0.284 191 P C -0.982 176.222 177.300 -0.160 0.000 1.258 191 P CA -0.428 62.699 63.100 0.044 0.000 0.824 191 P CB 0.873 32.644 31.700 0.119 0.000 1.038 192 T N -1.110 113.408 114.554 -0.060 0.000 2.910 192 T HA 0.244 4.611 4.350 0.027 0.000 0.293 192 T C 0.877 175.437 174.700 -0.233 0.000 1.015 192 T CA -0.290 61.791 62.100 -0.031 0.000 1.094 192 T CB 0.378 69.339 68.868 0.156 0.000 0.968 192 T HN 0.403 nan 8.240 nan 0.000 0.521 193 H N 0.182 119.262 119.070 0.017 0.000 2.740 193 H HA 0.217 4.799 4.556 0.043 0.000 0.265 193 H C -0.504 174.478 175.328 -0.577 0.000 0.978 193 H CA -0.192 55.684 56.048 -0.287 0.000 1.198 193 H CB 0.386 29.857 29.762 -0.484 0.000 1.467 193 H HN 0.635 nan 8.280 nan 0.000 0.511 194 W N 0.266 121.742 121.300 0.294 0.000 2.820 194 W HA 0.578 5.215 4.660 -0.040 0.000 0.350 194 W C 0.460 177.012 176.519 0.054 0.000 1.116 194 W CA -0.855 56.598 57.345 0.180 0.000 1.146 194 W CB 1.224 30.780 29.460 0.159 0.000 1.433 194 W HN -0.036 nan 8.180 nan 0.000 0.561 195 G N -0.153 108.627 108.800 -0.033 0.000 3.105 195 G HA2 0.498 4.474 3.960 0.027 0.000 0.277 195 G HA3 0.498 4.474 3.960 0.027 0.000 0.277 195 G C -2.443 171.866 174.900 -0.984 0.000 1.375 195 G CA -1.370 43.469 45.100 -0.434 0.000 0.962 195 G HN 0.138 nan 8.290 nan 0.000 0.541 196 P HA -0.191 nan 4.420 nan 0.000 0.216 196 P C 1.513 178.674 177.300 -0.232 0.000 1.154 196 P CA 1.830 64.515 63.100 -0.691 0.000 0.865 196 P CB -0.071 31.454 31.700 -0.293 0.000 0.789 197 H N -1.751 117.231 119.070 -0.146 0.000 2.518 197 H HA -0.009 4.565 4.556 0.030 0.000 0.289 197 H C 0.815 176.158 175.328 0.025 0.000 1.051 197 H CA 1.052 57.072 56.048 -0.046 0.000 1.280 197 H CB -1.001 28.731 29.762 -0.050 0.000 1.380 197 H HN 0.213 nan 8.280 nan 0.000 0.566 198 D N 0.865 121.073 120.400 -0.319 0.000 2.346 198 D HA 0.104 4.760 4.640 0.027 0.000 0.206 198 D C 1.583 177.892 176.300 0.014 0.000 1.001 198 D CA 0.900 54.838 54.000 -0.104 0.000 0.871 198 D CB 0.416 41.190 40.800 -0.043 0.000 0.943 198 D HN 0.561 nan 8.370 nan 0.000 0.518 199 G N 2.122 110.983 108.800 0.102 0.000 2.582 199 G HA2 -0.358 3.618 3.960 0.027 0.000 0.288 199 G HA3 -0.358 3.618 3.960 0.027 0.000 0.288 199 G C 0.672 175.674 174.900 0.170 0.000 1.247 199 G CA 0.418 45.627 45.100 0.182 0.000 0.972 199 G HN 0.139 nan 8.290 nan 0.000 0.557 200 D N 0.563 121.004 120.400 0.068 0.000 2.149 200 D HA -0.069 4.587 4.640 0.027 0.000 0.198 200 D C 2.774 179.065 176.300 -0.016 0.000 0.990 200 D CA 2.070 56.080 54.000 0.016 0.000 0.839 200 D CB -0.524 40.276 40.800 0.000 0.000 0.948 200 D HN 0.737 nan 8.370 nan 0.000 0.460 201 A N 1.116 123.908 122.820 -0.047 0.000 1.898 201 A HA -0.028 4.308 4.320 0.027 0.000 0.216 201 A C 2.434 179.901 177.584 -0.196 0.000 1.181 201 A CA 1.996 53.951 52.037 -0.135 0.000 0.620 201 A CB -1.024 17.864 19.000 -0.186 0.000 0.819 201 A HN 0.302 nan 8.150 nan 0.000 0.442 202 G N 0.024 108.762 108.800 -0.104 0.000 2.418 202 G HA2 -0.189 3.787 3.960 0.027 0.000 0.217 202 G HA3 -0.189 3.787 3.960 0.027 0.000 0.217 202 G C 1.525 176.512 174.900 0.145 0.000 1.158 202 G CA 1.126 46.231 45.100 0.010 0.000 0.771 202 G HN 0.475 nan 8.290 nan 0.000 0.545 203 I N 0.129 120.754 120.570 0.092 0.000 2.226 203 I HA -0.139 4.048 4.170 0.027 0.000 0.245 203 I C 2.828 178.962 176.117 0.029 0.000 1.100 203 I CA 1.251 62.550 61.300 -0.000 0.000 1.374 203 I CB -0.225 37.698 38.000 -0.129 0.000 1.057 203 I HN 0.141 nan 8.210 nan 0.000 0.413 204 R N 1.518 122.017 120.500 -0.002 0.000 2.081 204 R HA -0.188 4.168 4.340 0.027 0.000 0.235 204 R C 2.256 178.563 176.300 0.011 0.000 1.131 204 R CA 1.546 57.648 56.100 0.004 0.000 0.960 204 R CB -0.041 30.243 30.300 -0.027 0.000 0.856 204 R HN 0.250 nan 8.270 nan 0.000 0.436 205 K N 0.128 120.511 120.400 -0.029 0.000 2.002 205 K HA -0.132 4.205 4.320 0.027 0.000 0.209 205 K C 1.787 178.493 176.600 0.176 0.000 1.048 205 K CA 1.764 58.062 56.287 0.018 0.000 0.930 205 K CB -0.117 32.278 32.500 -0.176 0.000 0.714 205 K HN 0.267 nan 8.250 nan 0.000 0.438 206 D N 0.347 120.914 120.400 0.278 0.000 2.178 206 D HA -0.088 4.568 4.640 0.027 0.000 0.202 206 D C 1.768 178.161 176.300 0.155 0.000 0.974 206 D CA 0.953 55.123 54.000 0.283 0.000 0.841 206 D CB 0.033 41.031 40.800 0.329 0.000 0.953 206 D HN 0.203 nan 8.370 nan 0.000 0.478 207 A N 1.116 124.010 122.820 0.123 0.000 1.930 207 A HA 0.016 4.353 4.320 0.027 0.000 0.217 207 A C 2.310 179.885 177.584 -0.016 0.000 1.175 207 A CA 1.725 53.828 52.037 0.111 0.000 0.627 207 A CB -0.449 18.654 19.000 0.172 0.000 0.815 207 A HN 0.216 nan 8.150 nan 0.000 0.443 208 A N -0.529 122.285 122.820 -0.010 0.000 1.969 208 A HA -0.095 4.242 4.320 0.027 0.000 0.218 208 A C 2.213 179.731 177.584 -0.110 0.000 1.169 208 A CA 1.719 53.705 52.037 -0.086 0.000 0.635 208 A CB -0.524 18.461 19.000 -0.025 0.000 0.810 208 A HN 0.644 nan 8.150 nan 0.000 0.445 209 M N -0.236 119.352 119.600 -0.020 0.000 2.175 209 M HA -0.106 4.390 4.480 0.027 0.000 0.264 209 M C 1.745 178.008 176.300 -0.062 0.000 1.063 209 M CA 1.871 57.173 55.300 0.004 0.000 1.119 209 M CB -0.170 32.496 32.600 0.110 0.000 1.377 209 M HN 0.190 nan 8.290 nan 0.000 0.415 210 V N 1.006 120.862 119.914 -0.096 0.000 2.358 210 V HA -0.198 3.939 4.120 0.027 0.000 0.246 210 V C 2.774 178.663 176.094 -0.343 0.000 1.047 210 V CA 1.785 64.006 62.300 -0.132 0.000 1.035 210 V CB -1.593 30.208 31.823 -0.037 0.000 0.658 210 V HN 0.645 nan 8.190 nan 0.000 0.452 211 A N 0.428 122.801 122.820 -0.745 0.000 1.883 211 A HA -0.336 4.000 4.320 0.027 0.000 0.217 211 A C 2.050 179.391 177.584 -0.405 0.000 1.186 211 A CA 2.385 53.781 52.037 -1.068 0.000 0.624 211 A CB -0.814 17.439 19.000 -1.246 0.000 0.822 211 A HN 0.616 nan 8.150 nan 0.000 0.444 212 D N -1.188 119.058 120.400 -0.257 0.000 2.104 212 D HA -0.177 4.480 4.640 0.027 0.000 0.194 212 D C 1.930 178.177 176.300 -0.088 0.000 0.994 212 D CA 1.693 55.616 54.000 -0.129 0.000 0.830 212 D CB -0.133 40.617 40.800 -0.084 0.000 0.959 212 D HN 0.249 nan 8.370 nan 0.000 0.452 213 M N -0.074 119.481 119.600 -0.075 0.000 2.229 213 M HA -0.036 4.460 4.480 0.027 0.000 0.264 213 M C 2.189 178.491 176.300 0.004 0.000 1.063 213 M CA 0.850 56.136 55.300 -0.023 0.000 1.114 213 M CB -0.779 31.829 32.600 0.014 0.000 1.387 213 M HN 0.046 nan 8.290 nan 0.000 0.420 214 R N 0.904 121.395 120.500 -0.014 0.000 2.092 214 R HA -0.156 4.200 4.340 0.027 0.000 0.231 214 R C 1.896 178.216 176.300 0.032 0.000 1.119 214 R CA 1.766 57.894 56.100 0.046 0.000 0.970 214 R CB -0.464 29.878 30.300 0.070 0.000 0.864 214 R HN 0.244 nan 8.270 nan 0.000 0.440 215 E N 0.473 120.668 120.200 -0.009 0.000 2.047 215 E HA -0.115 4.251 4.350 0.027 0.000 0.191 215 E C 1.543 178.134 176.600 -0.016 0.000 0.987 215 E CA 1.738 58.134 56.400 -0.006 0.000 0.799 215 E CB 0.019 29.705 29.700 -0.024 0.000 0.752 215 E HN 0.374 nan 8.360 nan 0.000 0.449 216 K N -0.763 119.617 120.400 -0.033 0.000 2.057 216 K HA -0.068 4.269 4.320 0.027 0.000 0.206 216 K C 2.195 178.748 176.600 -0.080 0.000 1.050 216 K CA 1.461 57.715 56.287 -0.054 0.000 0.935 216 K CB -0.140 32.323 32.500 -0.062 0.000 0.715 216 K HN 0.250 nan 8.250 nan 0.000 0.439 217 C N 0.047 119.304 119.300 -0.072 0.000 2.563 217 C HA 0.280 4.756 4.460 0.027 0.000 0.268 217 C C 1.135 176.108 174.990 -0.029 0.000 1.365 217 C CA -0.044 58.893 59.018 -0.135 0.000 1.754 217 C CB -0.879 26.774 27.740 -0.144 0.000 1.932 217 C HN 0.720 nan 8.230 nan 0.000 0.536 218 G N 1.618 110.436 108.800 0.030 0.000 2.631 218 G HA2 -0.102 3.874 3.960 0.027 0.000 0.504 218 G HA3 -0.102 3.874 3.960 0.027 0.000 0.504 218 G C -2.029 172.937 174.900 0.110 0.000 1.306 218 G CA 0.018 45.152 45.100 0.056 0.000 0.897 218 G HN 0.033 nan 8.290 nan 0.000 0.520 219 P HA 0.156 nan 4.420 nan 0.000 0.234 219 P C 0.635 178.022 177.300 0.145 0.000 1.175 219 P CA 1.257 64.427 63.100 0.116 0.000 0.801 219 P CB 0.366 32.117 31.700 0.086 0.000 0.891 220 D N -0.588 119.897 120.400 0.142 0.000 2.289 220 D HA -0.011 4.645 4.640 0.027 0.000 0.207 220 D C 0.419 176.818 176.300 0.166 0.000 0.966 220 D CA 0.270 54.359 54.000 0.147 0.000 0.868 220 D CB -0.282 40.574 40.800 0.093 0.000 0.943 220 D HN 0.157 nan 8.370 nan 0.000 0.514 221 F N 2.169 122.125 119.950 0.011 0.000 2.472 221 F HA 0.117 4.656 4.527 0.021 0.000 0.364 221 F C -0.024 175.830 175.800 0.089 0.000 1.090 221 F CA -1.132 56.843 58.000 -0.042 0.000 1.188 221 F CB 0.389 39.370 39.000 -0.033 0.000 1.105 221 F HN -0.176 nan 8.300 nan 0.000 0.536 222 W N 7.529 128.478 121.300 -0.586 0.000 2.158 222 W HA 0.395 5.068 4.660 0.022 0.000 0.339 222 W C -0.772 175.381 176.519 -0.608 0.000 1.294 222 W CA -1.021 56.002 57.345 -0.536 0.000 1.231 222 W CB -0.064 29.046 29.460 -0.584 0.000 1.143 222 W HN 0.329 nan 8.180 nan 0.000 0.571 223 L N 3.883 125.003 121.223 -0.172 0.000 2.408 223 L HA 0.515 4.871 4.340 0.027 0.000 0.268 223 L C -0.461 176.195 176.870 -0.357 0.000 0.986 223 L CA -0.988 53.733 54.840 -0.198 0.000 0.820 223 L CB 1.540 43.577 42.059 -0.036 0.000 1.303 223 L HN 0.216 nan 8.230 nan 0.000 0.411 224 M N 3.660 122.994 119.600 -0.443 0.000 2.593 224 M HA 0.598 5.094 4.480 0.027 0.000 0.290 224 M C -1.156 174.966 176.300 -0.296 0.000 1.244 224 M CA -0.138 54.786 55.300 -0.626 0.000 0.857 224 M CB 2.448 34.199 32.600 -1.416 0.000 1.738 224 M HN 0.279 nan 8.290 nan 0.000 0.461 225 L N 1.000 122.121 121.223 -0.169 0.000 2.356 225 L HA 0.524 4.881 4.340 0.027 0.000 0.277 225 L C -1.043 175.915 176.870 0.147 0.000 0.996 225 L CA -0.631 54.221 54.840 0.021 0.000 0.822 225 L CB 1.741 43.843 42.059 0.072 0.000 1.256 225 L HN 0.644 nan 8.230 nan 0.000 0.413 226 D N 2.121 122.640 120.400 0.198 0.000 2.233 226 D HA 0.214 4.870 4.640 0.027 0.000 0.240 226 D C -0.048 176.431 176.300 0.298 0.000 1.074 226 D CA -0.409 53.779 54.000 0.313 0.000 0.838 226 D CB 1.907 42.928 40.800 0.367 0.000 1.124 226 D HN 0.579 nan 8.370 nan 0.000 0.475 227 C N 3.242 122.739 119.300 0.328 0.000 2.974 227 C HA 0.141 4.617 4.460 0.027 0.000 0.282 227 C C 0.586 175.801 174.990 0.374 0.000 1.292 227 C CA -0.941 58.261 59.018 0.305 0.000 1.710 227 C CB -2.098 25.802 27.740 0.266 0.000 2.036 227 C HN 0.880 nan 8.230 nan 0.000 0.629 228 W N 2.272 123.695 121.300 0.206 0.000 7.512 228 W HA -0.310 4.368 4.660 0.029 0.000 0.420 228 W C 0.934 177.525 176.519 0.119 0.000 1.669 228 W CA 0.974 58.438 57.345 0.199 0.000 1.211 228 W CB -1.354 28.215 29.460 0.183 0.000 2.898 228 W HN 0.618 nan 8.180 nan 0.000 1.644 229 M N -0.544 119.087 119.600 0.051 0.000 2.811 229 M HA -0.393 4.103 4.480 0.027 0.000 0.183 229 M C 1.467 177.763 176.300 -0.006 0.000 0.618 229 M CA 1.586 56.848 55.300 -0.063 0.000 0.633 229 M CB -2.265 30.141 32.600 -0.323 0.000 2.305 229 M HN 0.420 nan 8.290 nan 0.000 0.472 230 S N -1.776 113.985 115.700 0.103 0.000 2.593 230 S HA 0.163 4.650 4.470 0.027 0.000 0.217 230 S C 0.612 175.233 174.600 0.035 0.000 0.966 230 S CA 0.052 58.304 58.200 0.088 0.000 0.914 230 S CB 0.315 63.609 63.200 0.157 0.000 0.776 230 S HN 0.721 nan 8.310 nan 0.000 0.523 231 Q N 0.830 120.655 119.800 0.042 0.000 2.852 231 Q HA 0.591 4.947 4.340 0.027 0.000 0.262 231 Q C -1.462 174.542 176.000 0.007 0.000 1.051 231 Q CA -1.083 54.744 55.803 0.039 0.000 0.894 231 Q CB 0.696 29.550 28.738 0.194 0.000 1.381 231 Q HN 0.471 nan 8.270 nan 0.000 0.501 232 D N -1.854 118.576 120.400 0.050 0.000 2.531 232 D HA 0.249 4.905 4.640 0.027 0.000 0.244 232 D C 0.448 176.774 176.300 0.043 0.000 1.090 232 D CA -0.812 53.196 54.000 0.013 0.000 0.989 232 D CB 0.662 41.473 40.800 0.017 0.000 1.433 232 D HN 0.191 nan 8.370 nan 0.000 0.492 233 V N 0.448 120.363 119.914 0.002 0.000 2.282 233 V HA -0.284 3.853 4.120 0.027 0.000 0.249 233 V C 2.221 178.348 176.094 0.055 0.000 1.057 233 V CA 2.510 64.816 62.300 0.011 0.000 1.032 233 V CB -1.162 30.658 31.823 -0.005 0.000 0.645 233 V HN 0.740 nan 8.190 nan 0.000 0.447 234 N N -0.573 118.167 118.700 0.067 0.000 2.084 234 N HA -0.240 4.516 4.740 0.027 0.000 0.190 234 N C 1.848 177.421 175.510 0.104 0.000 1.030 234 N CA 1.948 55.041 53.050 0.073 0.000 0.849 234 N CB -0.425 38.103 38.487 0.068 0.000 1.012 234 N HN 0.551 nan 8.380 nan 0.000 0.423 235 Y N 0.604 120.921 120.300 0.029 0.000 2.145 235 Y HA -0.084 4.479 4.550 0.021 0.000 0.286 235 Y C 2.291 178.228 175.900 0.062 0.000 1.145 235 Y CA 1.921 60.048 58.100 0.045 0.000 1.148 235 Y CB -0.733 37.755 38.460 0.047 0.000 0.981 235 Y HN 0.197 nan 8.280 nan 0.000 0.507 236 A N -0.944 121.988 122.820 0.187 0.000 1.940 236 A HA -0.201 4.135 4.320 0.027 0.000 0.219 236 A C 2.225 179.846 177.584 0.061 0.000 1.176 236 A CA 2.289 54.398 52.037 0.121 0.000 0.631 236 A CB -1.308 17.762 19.000 0.116 0.000 0.814 236 A HN 0.509 nan 8.150 nan 0.000 0.446 237 T N -0.100 114.496 114.554 0.070 0.000 2.708 237 T HA -0.131 4.235 4.350 0.027 0.000 0.266 237 T C 1.959 176.736 174.700 0.130 0.000 1.037 237 T CA 1.761 63.932 62.100 0.117 0.000 1.146 237 T CB -0.195 68.730 68.868 0.095 0.000 0.865 237 T HN 0.553 nan 8.240 nan 0.000 0.435 238 K N 0.434 120.838 120.400 0.006 0.000 2.057 238 K HA -0.036 4.301 4.320 0.027 0.000 0.207 238 K C 2.195 178.759 176.600 -0.060 0.000 1.049 238 K CA 0.934 57.195 56.287 -0.044 0.000 0.931 238 K CB -0.371 32.050 32.500 -0.131 0.000 0.714 238 K HN 0.116 nan 8.250 nan 0.000 0.440 239 L N 1.102 122.230 121.223 -0.159 0.000 2.046 239 L HA -0.121 4.235 4.340 0.027 0.000 0.208 239 L C 2.179 179.051 176.870 0.003 0.000 1.077 239 L CA 1.821 56.595 54.840 -0.110 0.000 0.747 239 L CB -0.752 41.226 42.059 -0.136 0.000 0.896 239 L HN 0.132 nan 8.230 nan 0.000 0.432 240 A N -1.330 121.502 122.820 0.020 0.000 1.883 240 A HA -0.262 4.075 4.320 0.027 0.000 0.217 240 A C 2.262 179.801 177.584 -0.076 0.000 1.186 240 A CA 1.887 53.915 52.037 -0.014 0.000 0.624 240 A CB -1.038 17.941 19.000 -0.035 0.000 0.822 240 A HN 0.689 nan 8.150 nan 0.000 0.444 241 H N -0.866 118.193 119.070 -0.018 0.000 2.423 241 H HA 0.034 4.605 4.556 0.026 0.000 0.297 241 H C 2.437 177.740 175.328 -0.042 0.000 1.075 241 H CA 1.190 57.219 56.048 -0.032 0.000 1.342 241 H CB -0.134 29.608 29.762 -0.034 0.000 1.395 241 H HN 0.553 nan 8.280 nan 0.000 0.530 242 A N 0.145 123.013 122.820 0.080 0.000 2.066 242 A HA -0.094 4.242 4.320 0.027 0.000 0.218 242 A C 2.359 179.996 177.584 0.089 0.000 1.157 242 A CA 0.979 53.053 52.037 0.062 0.000 0.670 242 A CB -0.485 18.551 19.000 0.060 0.000 0.804 242 A HN 0.437 nan 8.150 nan 0.000 0.453 243 C N -1.470 117.881 119.300 0.084 0.000 2.799 243 C HA 0.454 4.930 4.460 0.027 0.000 0.267 243 C C 2.900 177.893 174.990 0.006 0.000 1.257 243 C CA -0.261 58.865 59.018 0.180 0.000 1.702 243 C CB -0.892 26.948 27.740 0.168 0.000 1.934 243 C HN 0.709 nan 8.230 nan 0.000 0.594 244 A N 2.459 125.215 122.820 -0.107 0.000 1.940 244 A HA -0.120 4.217 4.320 0.027 0.000 0.219 244 A C 0.058 177.502 177.584 -0.233 0.000 1.176 244 A CA 1.797 53.743 52.037 -0.151 0.000 0.631 244 A CB -1.658 17.250 19.000 -0.153 0.000 0.814 244 A HN 0.446 nan 8.150 nan 0.000 0.446 245 P HA -0.082 nan 4.420 nan 0.000 0.222 245 P C 0.342 177.317 177.300 -0.542 0.000 1.147 245 P CA 0.783 63.538 63.100 -0.575 0.000 0.790 245 P CB -0.100 31.097 31.700 -0.839 0.000 0.780 246 F N -2.172 117.777 119.950 -0.001 0.000 2.693 246 F HA 0.270 4.831 4.527 0.056 0.000 0.303 246 F C 0.714 176.511 175.800 -0.005 0.000 1.097 246 F CA -0.659 57.343 58.000 0.003 0.000 1.330 246 F CB -1.456 37.548 39.000 0.008 0.000 1.067 246 F HN -0.141 nan 8.300 nan 0.000 0.565 247 N N 1.336 120.063 118.700 0.045 0.000 2.727 247 N HA -0.244 4.512 4.740 0.027 0.000 0.251 247 N C -0.445 175.070 175.510 0.008 0.000 1.040 247 N CA 0.011 53.069 53.050 0.014 0.000 0.712 247 N CB -1.307 37.195 38.487 0.024 0.000 0.912 247 N HN 0.275 nan 8.380 nan 0.000 0.545 248 L N 0.736 121.968 121.223 0.015 0.000 2.513 248 L HA 0.103 4.459 4.340 0.027 0.000 0.272 248 L C 1.654 178.469 176.870 -0.091 0.000 1.187 248 L CA 0.773 55.596 54.840 -0.030 0.000 0.895 248 L CB 0.429 42.489 42.059 0.003 0.000 1.147 248 L HN 0.335 nan 8.230 nan 0.000 0.483 249 K N 4.202 124.485 120.400 -0.194 0.000 2.025 249 K HA -0.057 4.279 4.320 0.027 0.000 0.207 249 K C -0.509 176.088 176.600 -0.005 0.000 1.049 249 K CA 1.655 57.812 56.287 -0.216 0.000 0.933 249 K CB 0.114 32.335 32.500 -0.464 0.000 0.714 249 K HN 0.772 nan 8.250 nan 0.000 0.438 250 W N -0.929 120.297 121.300 -0.124 0.000 3.146 250 W HA 0.455 5.136 4.660 0.035 0.000 0.319 250 W C -1.959 174.552 176.519 -0.014 0.000 1.258 250 W CA -1.263 56.041 57.345 -0.069 0.000 1.189 250 W CB 0.355 29.772 29.460 -0.073 0.000 1.412 250 W HN -0.196 nan 8.180 nan 0.000 0.567 251 I N 2.859 123.673 120.570 0.408 0.000 2.382 251 I HA 0.333 4.519 4.170 0.027 0.000 0.286 251 I C -0.514 175.863 176.117 0.433 0.000 1.002 251 I CA -0.670 60.824 61.300 0.323 0.000 1.135 251 I CB 1.239 39.354 38.000 0.192 0.000 1.288 251 I HN 0.694 nan 8.210 nan 0.000 0.448 252 E N 6.726 127.220 120.200 0.491 0.000 2.231 252 E HA 0.149 4.515 4.350 0.027 0.000 0.277 252 E C -0.059 176.756 176.600 0.359 0.000 0.999 252 E CA -0.451 56.207 56.400 0.431 0.000 0.827 252 E CB 1.044 31.080 29.700 0.561 0.000 1.101 252 E HN 0.659 nan 8.360 nan 0.000 0.393 253 E N 2.889 123.293 120.200 0.341 0.000 2.149 253 E HA -0.304 4.062 4.350 0.027 0.000 0.191 253 E C -0.053 176.731 176.600 0.307 0.000 1.384 253 E CA 0.246 56.862 56.400 0.361 0.000 0.698 253 E CB -1.308 28.568 29.700 0.292 0.000 1.086 253 E HN 0.699 nan 8.360 nan 0.000 0.338 254 C N 0.517 119.990 119.300 0.288 0.000 2.432 254 C HA 0.017 4.493 4.460 0.027 0.000 0.280 254 C C 1.188 176.186 174.990 0.013 0.000 1.353 254 C CA 0.388 59.492 59.018 0.144 0.000 1.766 254 C CB -0.670 27.131 27.740 0.102 0.000 1.924 254 C HN 0.388 nan 8.230 nan 0.000 0.509 255 L N -0.854 120.307 121.223 -0.104 0.000 2.323 255 L HA 0.460 4.816 4.340 0.027 0.000 0.265 255 L C -2.594 174.232 176.870 -0.073 0.000 1.012 255 L CA -2.156 52.557 54.840 -0.212 0.000 0.820 255 L CB 0.662 42.379 42.059 -0.571 0.000 1.334 255 L HN -0.360 nan 8.230 nan 0.000 0.427 256 P HA 0.015 nan 4.420 nan 0.000 0.268 256 P C -1.931 175.297 177.300 -0.121 0.000 1.208 256 P CA -0.803 62.195 63.100 -0.170 0.000 0.777 256 P CB 0.127 31.715 31.700 -0.187 0.000 0.875 257 P HA -0.208 nan 4.420 nan 0.000 0.218 257 P C 0.844 177.873 177.300 -0.452 0.000 1.148 257 P CA 1.763 64.616 63.100 -0.413 0.000 0.822 257 P CB 0.059 31.282 31.700 -0.795 0.000 0.784 258 Q N -0.113 119.464 119.800 -0.371 0.000 2.297 258 Q HA -0.052 4.304 4.340 0.027 0.000 0.204 258 Q C 1.384 177.154 176.000 -0.384 0.000 0.962 258 Q CA 0.846 56.419 55.803 -0.383 0.000 0.879 258 Q CB -0.833 27.804 28.738 -0.168 0.000 0.947 258 Q HN 0.488 nan 8.270 nan 0.000 0.462 259 Q N 0.237 119.889 119.800 -0.247 0.000 3.141 259 Q HA 0.009 4.366 4.340 0.027 0.000 0.304 259 Q C -0.091 175.919 176.000 0.017 0.000 1.305 259 Q CA -0.188 55.545 55.803 -0.117 0.000 0.929 259 Q CB -0.131 28.520 28.738 -0.145 0.000 1.701 259 Q HN 0.429 nan 8.270 nan 0.000 0.483 260 Y N 0.385 120.793 120.300 0.180 0.000 2.181 260 Y HA -0.255 4.312 4.550 0.028 0.000 0.288 260 Y C 1.813 177.797 175.900 0.140 0.000 1.146 260 Y CA 1.298 59.511 58.100 0.189 0.000 1.164 260 Y CB 0.046 38.557 38.460 0.085 0.000 0.982 260 Y HN 0.363 nan 8.280 nan 0.000 0.515 261 E N -0.441 119.900 120.200 0.236 0.000 2.110 261 E HA -0.130 4.236 4.350 0.027 0.000 0.193 261 E C 2.526 179.180 176.600 0.091 0.000 0.988 261 E CA 1.213 57.695 56.400 0.136 0.000 0.804 261 E CB -0.731 29.023 29.700 0.090 0.000 0.745 261 E HN 0.494 nan 8.360 nan 0.000 0.458 262 G N -0.572 108.255 108.800 0.044 0.000 2.408 262 G HA2 -0.255 3.722 3.960 0.027 0.000 0.217 262 G HA3 -0.255 3.722 3.960 0.027 0.000 0.217 262 G C 1.207 176.079 174.900 -0.047 0.000 1.150 262 G CA 0.460 45.536 45.100 -0.041 0.000 0.776 262 G HN 0.259 nan 8.290 nan 0.000 0.542 263 Y N 0.250 120.577 120.300 0.046 0.000 2.242 263 Y HA -0.040 4.525 4.550 0.026 0.000 0.291 263 Y C 2.983 178.914 175.900 0.051 0.000 1.137 263 Y CA 1.449 59.579 58.100 0.051 0.000 1.181 263 Y CB 0.002 38.496 38.460 0.057 0.000 0.989 263 Y HN 0.098 nan 8.280 nan 0.000 0.527 264 R N 0.816 121.442 120.500 0.210 0.000 2.081 264 R HA -0.229 4.127 4.340 0.027 0.000 0.235 264 R C 2.187 178.543 176.300 0.093 0.000 1.131 264 R CA 1.996 58.175 56.100 0.131 0.000 0.960 264 R CB -0.277 30.085 30.300 0.103 0.000 0.856 264 R HN 0.445 nan 8.270 nan 0.000 0.436 265 E N 0.121 120.366 120.200 0.074 0.000 2.072 265 E HA -0.198 4.168 4.350 0.027 0.000 0.191 265 E C 1.988 178.622 176.600 0.057 0.000 0.985 265 E CA 0.990 57.421 56.400 0.052 0.000 0.801 265 E CB -0.092 29.629 29.700 0.034 0.000 0.750 265 E HN 0.303 nan 8.360 nan 0.000 0.452 266 L N 1.674 122.931 121.223 0.057 0.000 2.046 266 L HA -0.157 4.199 4.340 0.027 0.000 0.208 266 L C 2.284 179.208 176.870 0.089 0.000 1.077 266 L CA 2.081 56.960 54.840 0.065 0.000 0.747 266 L CB -0.641 41.445 42.059 0.044 0.000 0.896 266 L HN 0.018 nan 8.230 nan 0.000 0.432 267 K N 0.573 121.038 120.400 0.107 0.000 2.097 267 K HA -0.186 4.150 4.320 0.027 0.000 0.206 267 K C 2.171 178.811 176.600 0.066 0.000 1.049 267 K CA 1.983 58.325 56.287 0.091 0.000 0.933 267 K CB -0.324 32.231 32.500 0.092 0.000 0.717 267 K HN 0.599 nan 8.250 nan 0.000 0.442 268 R N -0.775 119.763 120.500 0.063 0.000 2.189 268 R HA 0.069 4.425 4.340 0.027 0.000 0.218 268 R C 1.008 177.346 176.300 0.064 0.000 1.074 268 R CA 1.500 57.632 56.100 0.053 0.000 0.991 268 R CB -0.425 29.902 30.300 0.045 0.000 0.883 268 R HN 0.120 nan 8.270 nan 0.000 0.457 269 N N 0.743 119.491 118.700 0.079 0.000 2.336 269 N HA 0.153 4.909 4.740 0.027 0.000 0.189 269 N C -0.325 175.290 175.510 0.175 0.000 1.113 269 N CA 0.290 53.410 53.050 0.118 0.000 0.858 269 N CB 0.824 39.374 38.487 0.104 0.000 0.970 269 N HN 0.318 nan 8.380 nan 0.000 0.471 270 A N 1.347 124.219 122.820 0.086 0.000 2.407 270 A HA 0.352 4.688 4.320 0.027 0.000 0.248 270 A C -2.114 175.420 177.584 -0.085 0.000 1.082 270 A CA -0.942 51.094 52.037 -0.001 0.000 0.785 270 A CB -0.102 18.902 19.000 0.008 0.000 1.020 270 A HN 0.024 nan 8.150 nan 0.000 0.489 271 P HA 0.241 nan 4.420 nan 0.000 0.266 271 P C -0.105 177.129 177.300 -0.110 0.000 1.195 271 P CA 0.384 63.306 63.100 -0.298 0.000 0.768 271 P CB 0.517 31.962 31.700 -0.425 0.000 0.838 272 A N 3.293 126.082 122.820 -0.052 0.000 2.566 272 A HA 0.361 4.697 4.320 0.027 0.000 0.245 272 A C 1.653 179.215 177.584 -0.037 0.000 1.056 272 A CA 0.913 52.934 52.037 -0.027 0.000 0.757 272 A CB -1.421 17.572 19.000 -0.011 0.000 0.979 272 A HN 0.899 nan 8.150 nan 0.000 0.508 273 G N 1.385 110.169 108.800 -0.028 0.000 2.253 273 G HA2 -0.278 3.698 3.960 0.027 0.000 0.251 273 G HA3 -0.278 3.698 3.960 0.027 0.000 0.251 273 G C 0.425 175.305 174.900 -0.033 0.000 0.998 273 G CA 0.524 45.606 45.100 -0.030 0.000 0.621 273 G HN 1.172 nan 8.290 nan 0.000 0.524 274 M N 1.988 121.566 119.600 -0.037 0.000 2.180 274 M HA 0.679 5.175 4.480 0.027 0.000 0.358 274 M C 0.665 176.975 176.300 0.017 0.000 1.233 274 M CA -0.272 55.016 55.300 -0.020 0.000 1.114 274 M CB 0.404 32.975 32.600 -0.047 0.000 1.594 274 M HN 0.256 nan 8.290 nan 0.000 0.467 275 M N 3.928 123.566 119.600 0.064 0.000 2.342 275 M HA 0.446 4.942 4.480 0.027 0.000 0.332 275 M C -0.897 175.477 176.300 0.123 0.000 1.166 275 M CA -0.819 54.527 55.300 0.077 0.000 1.086 275 M CB 1.550 34.191 32.600 0.068 0.000 1.541 275 M HN 0.394 nan 8.290 nan 0.000 0.462 276 V N 1.174 121.133 119.914 0.075 0.000 2.495 276 V HA 0.626 4.762 4.120 0.027 0.000 0.298 276 V C 0.048 176.156 176.094 0.024 0.000 1.031 276 V CA -0.518 61.849 62.300 0.111 0.000 0.871 276 V CB 1.837 33.743 31.823 0.137 0.000 0.988 276 V HN 1.027 nan 8.190 nan 0.000 0.432 277 T N 1.055 115.622 114.554 0.022 0.000 2.887 277 T HA 0.894 5.260 4.350 0.027 0.000 0.292 277 T C -0.520 174.160 174.700 -0.034 0.000 1.087 277 T CA -0.603 61.428 62.100 -0.116 0.000 1.009 277 T CB 2.179 70.812 68.868 -0.392 0.000 1.203 277 T HN 0.848 nan 8.240 nan 0.000 0.518 278 S N -1.798 113.840 115.700 -0.104 0.000 2.663 278 S HA 0.659 5.145 4.470 0.027 0.000 0.264 278 S C 0.337 174.933 174.600 -0.006 0.000 1.112 278 S CA 0.482 58.644 58.200 -0.063 0.000 0.823 278 S CB 0.772 63.730 63.200 -0.404 0.000 1.111 278 S HN 2.388 nan 8.310 nan 0.000 0.476 279 G N 1.372 110.260 108.800 0.148 0.000 2.545 279 G HA2 -0.173 3.804 3.960 0.027 0.000 0.195 279 G HA3 -0.173 3.804 3.960 0.027 0.000 0.195 279 G C 0.759 175.884 174.900 0.375 0.000 1.009 279 G CA 1.042 46.314 45.100 0.287 0.000 0.703 279 G HN 1.016 nan 8.290 nan 0.000 0.479 280 E N 0.162 120.492 120.200 0.217 0.000 2.219 280 E HA -0.198 4.169 4.350 0.027 0.000 0.198 280 E C 1.493 178.116 176.600 0.038 0.000 0.998 280 E CA 1.375 57.814 56.400 0.065 0.000 0.818 280 E CB -0.398 29.219 29.700 -0.138 0.000 0.741 280 E HN 0.591 nan 8.360 nan 0.000 0.477 281 H N -0.323 118.845 119.070 0.163 0.000 2.551 281 H HA 0.182 4.754 4.556 0.026 0.000 0.271 281 H C 0.200 175.461 175.328 -0.112 0.000 0.984 281 H CA 0.064 56.115 56.048 0.005 0.000 1.164 281 H CB 0.168 29.804 29.762 -0.211 0.000 1.437 281 H HN 0.240 nan 8.280 nan 0.000 0.550 282 H N 0.050 119.151 119.070 0.051 0.000 2.505 282 H HA 0.430 5.002 4.556 0.026 0.000 0.355 282 H C 0.577 175.962 175.328 0.094 0.000 1.179 282 H CA 0.100 56.065 56.048 -0.139 0.000 1.343 282 H CB 1.855 31.186 29.762 -0.720 0.000 1.501 282 H HN 0.298 nan 8.280 nan 0.000 0.569 283 G N -0.252 108.665 108.800 0.194 0.000 2.659 283 G HA2 0.464 4.440 3.960 0.027 0.000 0.296 283 G HA3 0.464 4.440 3.960 0.027 0.000 0.296 283 G C -0.824 174.241 174.900 0.274 0.000 1.369 283 G CA -0.249 45.037 45.100 0.310 0.000 0.937 283 G HN 0.920 nan 8.290 nan 0.000 0.485 284 T N -1.458 113.278 114.554 0.304 0.000 0.541 284 T HA -0.188 4.178 4.350 0.027 0.000 0.774 284 T C 0.734 175.625 174.700 0.318 0.000 0.992 284 T CA 0.446 62.683 62.100 0.228 0.000 4.077 284 T CB -0.876 68.064 68.868 0.120 0.000 2.303 284 T HN 1.819 nan 8.240 nan 0.000 0.398 285 L N 2.114 123.470 121.223 0.222 0.000 2.079 285 L HA -0.004 4.353 4.340 0.027 0.000 0.210 285 L C 2.713 179.685 176.870 0.169 0.000 1.081 285 L CA 2.370 57.327 54.840 0.194 0.000 0.752 285 L CB -0.897 41.221 42.059 0.099 0.000 0.896 285 L HN 0.867 nan 8.230 nan 0.000 0.433 286 Q N -0.914 118.949 119.800 0.105 0.000 2.124 286 Q HA -0.116 4.240 4.340 0.027 0.000 0.202 286 Q C 2.365 178.372 176.000 0.012 0.000 0.977 286 Q CA 1.801 57.630 55.803 0.042 0.000 0.850 286 Q CB -0.447 28.302 28.738 0.018 0.000 0.901 286 Q HN 0.493 nan 8.270 nan 0.000 0.429 287 S N -0.162 115.565 115.700 0.044 0.000 2.382 287 S HA -0.074 4.413 4.470 0.027 0.000 0.228 287 S C 1.385 175.888 174.600 -0.162 0.000 1.027 287 S CA 0.891 59.075 58.200 -0.027 0.000 0.991 287 S CB -0.270 62.957 63.200 0.045 0.000 0.823 287 S HN 0.316 nan 8.310 nan 0.000 0.469 288 F N 1.739 121.675 119.950 -0.023 0.000 2.407 288 F HA 0.061 4.604 4.527 0.026 0.000 0.299 288 F C 2.513 178.244 175.800 -0.115 0.000 1.097 288 F CA 0.558 58.507 58.000 -0.086 0.000 1.422 288 F CB -0.163 38.803 39.000 -0.058 0.000 1.067 288 F HN 0.058 nan 8.300 nan 0.000 0.539 289 R N 0.488 121.009 120.500 0.036 0.000 2.066 289 R HA -0.112 4.244 4.340 0.027 0.000 0.232 289 R C 1.814 178.042 176.300 -0.120 0.000 1.131 289 R CA 2.078 58.159 56.100 -0.032 0.000 0.955 289 R CB -0.978 29.302 30.300 -0.034 0.000 0.851 289 R HN 0.164 nan 8.270 nan 0.000 0.432 290 T N 2.300 116.718 114.554 -0.226 0.000 2.746 290 T HA -0.145 4.221 4.350 0.027 0.000 0.267 290 T C 1.768 176.242 174.700 -0.377 0.000 1.039 290 T CA 1.241 63.094 62.100 -0.412 0.000 1.142 290 T CB -0.259 68.134 68.868 -0.792 0.000 0.866 290 T HN 0.147 nan 8.240 nan 0.000 0.444 291 L N 1.546 122.592 121.223 -0.294 0.000 2.056 291 L HA 0.140 4.497 4.340 0.027 0.000 0.207 291 L C 2.631 179.429 176.870 -0.121 0.000 1.078 291 L CA 1.815 56.557 54.840 -0.163 0.000 0.749 291 L CB -1.121 40.697 42.059 -0.401 0.000 0.901 291 L HN 0.218 nan 8.230 nan 0.000 0.433 292 A N -0.831 121.934 122.820 -0.092 0.000 1.940 292 A HA -0.232 4.104 4.320 0.027 0.000 0.219 292 A C 2.107 179.658 177.584 -0.055 0.000 1.176 292 A CA 1.837 53.839 52.037 -0.058 0.000 0.631 292 A CB -0.677 18.302 19.000 -0.034 0.000 0.814 292 A HN 0.629 nan 8.150 nan 0.000 0.446 293 E N -0.411 119.749 120.200 -0.067 0.000 2.516 293 E HA -0.080 4.286 4.350 0.027 0.000 0.199 293 E C 1.707 178.292 176.600 -0.025 0.000 1.069 293 E CA 0.971 57.341 56.400 -0.050 0.000 0.876 293 E CB -0.236 29.424 29.700 -0.067 0.000 0.843 293 E HN 0.875 nan 8.360 nan 0.000 0.530 294 T N -3.368 111.181 114.554 -0.009 0.000 3.088 294 T HA 0.119 4.485 4.350 0.027 0.000 0.259 294 T C 1.613 176.336 174.700 0.038 0.000 1.122 294 T CA 0.581 62.709 62.100 0.046 0.000 1.095 294 T CB 0.376 69.311 68.868 0.113 0.000 0.930 294 T HN 0.241 nan 8.240 nan 0.000 0.508 295 G N 2.054 110.858 108.800 0.006 0.000 2.175 295 G HA2 -0.223 3.753 3.960 0.027 0.000 0.244 295 G HA3 -0.223 3.753 3.960 0.027 0.000 0.244 295 G C 0.160 175.059 174.900 -0.001 0.000 0.982 295 G CA -0.127 44.975 45.100 0.004 0.000 0.641 295 G HN 1.090 nan 8.290 nan 0.000 0.527 296 I N -1.584 118.980 120.570 -0.011 0.000 2.813 296 I HA 0.298 4.484 4.170 0.027 0.000 0.287 296 I C 1.166 177.251 176.117 -0.054 0.000 1.196 296 I CA 0.146 61.429 61.300 -0.027 0.000 1.421 296 I CB 0.441 38.393 38.000 -0.079 0.000 1.365 296 I HN -0.014 nan 8.210 nan 0.000 0.591 297 D N 4.895 125.260 120.400 -0.058 0.000 2.117 297 D HA 0.073 4.729 4.640 0.027 0.000 0.198 297 D C 0.535 176.763 176.300 -0.120 0.000 0.982 297 D CA 1.741 55.694 54.000 -0.077 0.000 0.828 297 D CB 0.250 41.011 40.800 -0.066 0.000 0.967 297 D HN 0.487 nan 8.370 nan 0.000 0.464 298 I N 0.592 121.059 120.570 -0.171 0.000 2.569 298 I HA 0.215 4.401 4.170 0.027 0.000 0.290 298 I C -0.498 175.513 176.117 -0.175 0.000 1.088 298 I CA -0.514 60.661 61.300 -0.207 0.000 1.047 298 I CB 2.538 40.336 38.000 -0.336 0.000 1.237 298 I HN -0.294 nan 8.210 nan 0.000 0.421 299 M N 5.188 124.721 119.600 -0.112 0.000 2.264 299 M HA 0.376 4.873 4.480 0.027 0.000 0.352 299 M C -0.557 175.741 176.300 -0.004 0.000 1.173 299 M CA -0.306 54.986 55.300 -0.012 0.000 1.075 299 M CB 1.415 34.066 32.600 0.085 0.000 1.621 299 M HN 0.493 nan 8.290 nan 0.000 0.457 300 Q N 3.249 123.102 119.800 0.090 0.000 2.773 300 Q HA 0.294 4.651 4.340 0.027 0.000 0.373 300 Q C -2.397 173.707 176.000 0.174 0.000 0.940 300 Q CA -1.722 54.142 55.803 0.101 0.000 1.015 300 Q CB 0.451 29.255 28.738 0.111 0.000 1.349 300 Q HN 0.354 nan 8.270 nan 0.000 0.413 301 P HA -0.089 nan 4.420 nan 0.000 0.269 301 P C -0.596 176.749 177.300 0.075 0.000 1.209 301 P CA 0.142 63.336 63.100 0.157 0.000 0.776 301 P CB 1.100 32.678 31.700 -0.203 0.000 0.876 302 D N 1.816 122.240 120.400 0.040 0.000 2.232 302 D HA 0.069 4.725 4.640 0.027 0.000 0.242 302 D C 1.307 177.572 176.300 -0.058 0.000 1.093 302 D CA -0.536 53.374 54.000 -0.148 0.000 0.845 302 D CB 1.493 41.833 40.800 -0.767 0.000 1.124 302 D HN -0.030 nan 8.370 nan 0.000 0.467 303 V N 3.886 123.784 119.914 -0.026 0.000 2.469 303 V HA -0.140 3.996 4.120 0.027 0.000 0.251 303 V C 2.191 178.284 176.094 -0.000 0.000 1.064 303 V CA 2.043 64.347 62.300 0.007 0.000 1.066 303 V CB -0.467 31.373 31.823 0.029 0.000 0.667 303 V HN 0.746 nan 8.190 nan 0.000 0.461 304 G N -2.439 106.331 108.800 -0.050 0.000 3.042 304 G HA2 -0.028 3.949 3.960 0.027 0.000 0.212 304 G HA3 -0.028 3.949 3.960 0.027 0.000 0.212 304 G C 0.844 175.952 174.900 0.346 0.000 1.166 304 G CA -0.017 45.101 45.100 0.030 0.000 0.767 304 G HN 0.562 nan 8.290 nan 0.000 0.546 305 W N -0.994 120.366 121.300 0.100 0.000 2.974 305 W HA 0.187 4.862 4.660 0.025 0.000 0.250 305 W C 2.149 178.740 176.519 0.119 0.000 1.074 305 W CA -0.500 56.904 57.345 0.098 0.000 1.410 305 W CB -1.173 28.338 29.460 0.084 0.000 0.846 305 W HN 0.247 nan 8.180 nan 0.000 0.680 306 C N -0.100 119.407 119.300 0.344 0.000 2.481 306 C HA 0.574 5.050 4.460 0.027 0.000 0.275 306 C C 1.918 177.064 174.990 0.260 0.000 1.419 306 C CA 1.150 60.363 59.018 0.326 0.000 1.773 306 C CB -0.759 27.114 27.740 0.222 0.000 1.862 306 C HN 0.494 nan 8.230 nan 0.000 0.530 307 G N -1.020 107.916 108.800 0.226 0.000 2.613 307 G HA2 0.458 4.434 3.960 0.027 0.000 0.199 307 G HA3 0.458 4.434 3.960 0.027 0.000 0.199 307 G C 0.655 175.727 174.900 0.287 0.000 0.991 307 G CA 0.469 45.724 45.100 0.258 0.000 0.756 307 G HN 2.198 nan 8.290 nan 0.000 0.515 308 G N -1.026 107.873 108.800 0.165 0.000 2.434 308 G HA2 0.232 4.208 3.960 0.027 0.000 0.671 308 G HA3 0.232 4.208 3.960 0.027 0.000 0.671 308 G C 0.523 175.453 174.900 0.050 0.000 1.280 308 G CA 0.010 45.175 45.100 0.108 0.000 0.975 308 G HN 1.435 nan 8.290 nan 0.000 0.510 309 L N 0.150 121.403 121.223 0.049 0.000 2.083 309 L HA 0.090 4.447 4.340 0.027 0.000 0.209 309 L C 2.951 179.783 176.870 -0.063 0.000 1.083 309 L CA 3.559 58.375 54.840 -0.039 0.000 0.752 309 L CB -0.985 40.954 42.059 -0.200 0.000 0.899 309 L HN 0.831 nan 8.230 nan 0.000 0.433 310 T N -0.961 113.592 114.554 -0.001 0.000 2.720 310 T HA -0.189 4.177 4.350 0.027 0.000 0.268 310 T C 1.703 176.347 174.700 -0.093 0.000 1.037 310 T CA 2.090 64.165 62.100 -0.040 0.000 1.144 310 T CB -0.497 68.188 68.868 -0.306 0.000 0.864 310 T HN 0.468 nan 8.240 nan 0.000 0.444 311 T N 2.070 116.565 114.554 -0.097 0.000 2.812 311 T HA 0.041 4.407 4.350 0.027 0.000 0.264 311 T C 1.903 176.569 174.700 -0.056 0.000 1.042 311 T CA 0.642 62.746 62.100 0.007 0.000 1.140 311 T CB -0.426 68.515 68.868 0.121 0.000 0.870 311 T HN 0.138 nan 8.240 nan 0.000 0.445 312 L N 1.600 122.794 121.223 -0.048 0.000 2.042 312 L HA -0.069 4.287 4.340 0.027 0.000 0.210 312 L C 2.369 179.202 176.870 -0.061 0.000 1.076 312 L CA 1.566 56.370 54.840 -0.060 0.000 0.749 312 L CB -0.737 41.345 42.059 0.039 0.000 0.893 312 L HN 0.065 nan 8.230 nan 0.000 0.432 313 V N -0.218 119.701 119.914 0.009 0.000 2.407 313 V HA -0.282 3.854 4.120 0.027 0.000 0.248 313 V C 2.482 178.474 176.094 -0.169 0.000 1.055 313 V CA 2.064 64.349 62.300 -0.025 0.000 1.049 313 V CB -0.687 31.167 31.823 0.051 0.000 0.662 313 V HN 0.538 nan 8.190 nan 0.000 0.455 314 E N -0.085 120.047 120.200 -0.112 0.000 2.072 314 E HA -0.133 4.234 4.350 0.027 0.000 0.190 314 E C 2.184 178.684 176.600 -0.168 0.000 0.982 314 E CA 1.260 57.595 56.400 -0.108 0.000 0.803 314 E CB -0.164 29.510 29.700 -0.043 0.000 0.755 314 E HN 0.554 nan 8.360 nan 0.000 0.453 315 I N 1.334 121.769 120.570 -0.224 0.000 2.286 315 I HA -0.262 3.924 4.170 0.027 0.000 0.248 315 I C 2.570 178.499 176.117 -0.313 0.000 1.115 315 I CA 0.864 61.988 61.300 -0.293 0.000 1.392 315 I CB -0.344 37.345 38.000 -0.519 0.000 1.065 315 I HN 0.078 nan 8.210 nan 0.000 0.418 316 A N 0.915 123.477 122.820 -0.431 0.000 1.908 316 A HA -0.191 4.145 4.320 0.027 0.000 0.218 316 A C 2.563 179.898 177.584 -0.415 0.000 1.181 316 A CA 1.977 53.659 52.037 -0.593 0.000 0.627 316 A CB -0.830 17.356 19.000 -1.357 0.000 0.818 316 A HN 0.435 nan 8.150 nan 0.000 0.445 317 A N -0.582 122.039 122.820 -0.332 0.000 1.933 317 A HA -0.004 4.333 4.320 0.027 0.000 0.218 317 A C 2.119 179.611 177.584 -0.153 0.000 1.175 317 A CA 1.712 53.624 52.037 -0.209 0.000 0.628 317 A CB -0.601 18.310 19.000 -0.150 0.000 0.814 317 A HN 0.721 nan 8.150 nan 0.000 0.444 318 L N -0.033 121.103 121.223 -0.145 0.000 1.989 318 L HA -0.093 4.263 4.340 0.027 0.000 0.211 318 L C 2.643 179.451 176.870 -0.103 0.000 1.071 318 L CA 2.422 57.202 54.840 -0.100 0.000 0.749 318 L CB -1.036 40.976 42.059 -0.078 0.000 0.890 318 L HN 0.334 nan 8.230 nan 0.000 0.431 319 A N -0.573 122.167 122.820 -0.133 0.000 1.877 319 A HA -0.271 4.065 4.320 0.027 0.000 0.216 319 A C 2.482 179.998 177.584 -0.114 0.000 1.186 319 A CA 2.032 53.995 52.037 -0.122 0.000 0.620 319 A CB -0.719 18.190 19.000 -0.151 0.000 0.822 319 A HN 0.532 nan 8.150 nan 0.000 0.443 320 K N 0.411 120.729 120.400 -0.136 0.000 2.147 320 K HA -0.154 4.182 4.320 0.027 0.000 0.205 320 K C 2.199 178.752 176.600 -0.079 0.000 1.049 320 K CA 1.724 57.945 56.287 -0.109 0.000 0.936 320 K CB -0.196 32.230 32.500 -0.124 0.000 0.722 320 K HN 0.622 nan 8.250 nan 0.000 0.446 321 S N 0.318 115.972 115.700 -0.077 0.000 2.419 321 S HA -0.104 4.382 4.470 0.027 0.000 0.233 321 S C 1.578 176.149 174.600 -0.048 0.000 1.016 321 S CA 0.669 58.834 58.200 -0.057 0.000 0.974 321 S CB -0.183 62.985 63.200 -0.054 0.000 0.786 321 S HN 0.355 nan 8.310 nan 0.000 0.492 322 R N 0.617 121.085 120.500 -0.054 0.000 2.359 322 R HA 0.329 4.685 4.340 0.027 0.000 0.231 322 R C 1.329 177.603 176.300 -0.044 0.000 0.913 322 R CA 0.328 56.401 56.100 -0.045 0.000 1.075 322 R CB -0.054 30.218 30.300 -0.047 0.000 1.087 322 R HN 0.534 nan 8.270 nan 0.000 0.515 323 G N 1.490 110.261 108.800 -0.048 0.000 2.179 323 G HA2 -0.320 3.656 3.960 0.027 0.000 0.257 323 G HA3 -0.320 3.656 3.960 0.027 0.000 0.257 323 G C -0.026 174.845 174.900 -0.048 0.000 1.010 323 G CA 0.304 45.378 45.100 -0.042 0.000 0.736 323 G HN 0.369 nan 8.290 nan 0.000 0.513 324 Q N -1.293 118.469 119.800 -0.063 0.000 2.207 324 Q HA 0.826 5.182 4.340 0.027 0.000 0.237 324 Q C 0.409 176.352 176.000 -0.094 0.000 0.998 324 Q CA -0.873 54.886 55.803 -0.073 0.000 0.951 324 Q CB 1.307 29.999 28.738 -0.077 0.000 1.213 324 Q HN 0.332 nan 8.270 nan 0.000 0.499 325 L N 0.231 121.386 121.223 -0.113 0.000 2.330 325 L HA 0.659 5.015 4.340 0.027 0.000 0.271 325 L C -0.865 175.902 176.870 -0.172 0.000 1.013 325 L CA -1.094 53.657 54.840 -0.147 0.000 0.816 325 L CB 1.886 43.844 42.059 -0.169 0.000 1.287 325 L HN 0.255 nan 8.230 nan 0.000 0.435 326 V N 2.344 122.149 119.914 -0.182 0.000 2.531 326 V HA 0.419 4.556 4.120 0.027 0.000 0.301 326 V C -0.487 175.513 176.094 -0.157 0.000 1.034 326 V CA -0.535 61.667 62.300 -0.163 0.000 0.865 326 V CB 2.205 33.925 31.823 -0.172 0.000 0.995 326 V HN 0.430 nan 8.190 nan 0.000 0.424 327 V N 6.983 126.808 119.914 -0.148 0.000 2.385 327 V HA 0.336 4.472 4.120 0.027 0.000 0.277 327 V C -2.438 173.669 176.094 0.021 0.000 1.012 327 V CA -1.830 60.405 62.300 -0.109 0.000 0.832 327 V CB 1.530 33.252 31.823 -0.168 0.000 1.028 327 V HN 0.696 nan 8.190 nan 0.000 0.436 328 P HA -0.028 nan 4.420 nan 0.000 0.267 328 P C -0.323 177.048 177.300 0.117 0.000 1.201 328 P CA 0.210 63.356 63.100 0.077 0.000 0.775 328 P CB 0.287 32.029 31.700 0.070 0.000 0.854 329 H N 2.353 121.416 119.070 -0.012 0.000 2.668 329 H HA 0.246 4.817 4.556 0.026 0.000 0.303 329 H C 1.325 176.556 175.328 -0.161 0.000 1.074 329 H CA 0.689 56.696 56.048 -0.068 0.000 1.406 329 H CB -0.087 29.592 29.762 -0.138 0.000 1.442 329 H HN 0.700 nan 8.280 nan 0.000 0.482 330 G N 4.186 112.677 108.800 -0.515 0.000 2.702 330 G HA2 -0.449 3.527 3.960 0.027 0.000 0.342 330 G HA3 -0.449 3.527 3.960 0.027 0.000 0.342 330 G C 0.826 175.677 174.900 -0.082 0.000 1.258 330 G CA 1.994 46.853 45.100 -0.402 0.000 0.990 330 G HN 1.200 nan 8.290 nan 0.000 0.548 331 S N -1.783 113.975 115.700 0.097 0.000 2.769 331 S HA -0.258 4.229 4.470 0.027 0.000 0.264 331 S C 1.768 176.466 174.600 0.164 0.000 1.288 331 S CA 2.063 60.434 58.200 0.285 0.000 1.378 331 S CB -1.736 61.563 63.200 0.165 0.000 1.702 331 S HN 2.694 nan 8.310 nan 0.000 0.656 332 S N -0.393 115.191 115.700 -0.193 0.000 3.927 332 S HA -0.377 4.110 4.470 0.027 0.000 0.618 332 S C 1.493 175.481 174.600 -1.019 0.000 2.201 332 S CA 3.500 61.426 58.200 -0.457 0.000 4.160 332 S CB -1.353 61.726 63.200 -0.202 0.000 0.266 332 S HN 1.808 nan 8.310 nan 0.000 0.760 333 V N 0.103 119.610 119.914 -0.678 0.000 2.469 333 V HA -0.092 4.044 4.120 0.027 0.000 0.251 333 V C 1.972 177.902 176.094 -0.273 0.000 1.064 333 V CA 2.668 64.732 62.300 -0.394 0.000 1.066 333 V CB -1.620 30.118 31.823 -0.143 0.000 0.667 333 V HN 0.742 nan 8.190 nan 0.000 0.461 334 Y N 1.202 121.336 120.300 -0.277 0.000 2.333 334 Y HA -0.042 4.524 4.550 0.026 0.000 0.290 334 Y C 3.081 178.907 175.900 -0.122 0.000 1.144 334 Y CA 1.364 59.170 58.100 -0.491 0.000 1.228 334 Y CB -0.907 37.238 38.460 -0.526 0.000 0.985 334 Y HN 0.399 nan 8.280 nan 0.000 0.542 335 S N -1.362 114.331 115.700 -0.011 0.000 2.412 335 S HA -0.091 4.395 4.470 0.027 0.000 0.223 335 S C 1.685 176.333 174.600 0.080 0.000 1.048 335 S CA 0.613 58.834 58.200 0.035 0.000 0.954 335 S CB -0.432 62.797 63.200 0.050 0.000 0.840 335 S HN 0.596 nan 8.310 nan 0.000 0.503 336 H N 0.291 119.398 119.070 0.061 0.000 2.289 336 H HA -0.135 4.437 4.556 0.026 0.000 0.294 336 H C 2.099 177.355 175.328 -0.120 0.000 1.095 336 H CA 1.972 58.004 56.048 -0.027 0.000 1.256 336 H CB -0.394 29.368 29.762 0.000 0.000 1.359 336 H HN 0.483 nan 8.280 nan 0.000 0.487 337 H N -0.107 119.063 119.070 0.166 0.000 2.456 337 H HA -0.041 4.531 4.556 0.027 0.000 0.296 337 H C 2.259 177.552 175.328 -0.058 0.000 1.079 337 H CA 0.892 57.013 56.048 0.121 0.000 1.322 337 H CB 0.090 29.997 29.762 0.241 0.000 1.388 337 H HN 0.469 nan 8.280 nan 0.000 0.538 338 A N 0.755 123.537 122.820 -0.062 0.000 1.862 338 A HA -0.060 4.277 4.320 0.027 0.000 0.211 338 A C 2.663 179.596 177.584 -1.085 0.000 1.220 338 A CA 1.269 53.016 52.037 -0.483 0.000 0.616 338 A CB -0.901 17.907 19.000 -0.319 0.000 0.878 338 A HN 0.255 nan 8.150 nan 0.000 0.453 339 V N -1.358 118.125 119.914 -0.719 0.000 2.594 339 V HA -0.158 3.978 4.120 0.027 0.000 0.253 339 V C 2.136 177.984 176.094 -0.410 0.000 1.069 339 V CA 1.920 63.859 62.300 -0.602 0.000 1.082 339 V CB -0.858 30.848 31.823 -0.194 0.000 0.680 339 V HN 0.465 nan 8.190 nan 0.000 0.469 340 I N 2.021 122.381 120.570 -0.349 0.000 2.916 340 I HA -0.150 4.036 4.170 0.027 0.000 0.267 340 I C 2.203 178.185 176.117 -0.225 0.000 1.263 340 I CA 1.726 62.851 61.300 -0.291 0.000 1.471 340 I CB -0.022 37.746 38.000 -0.386 0.000 1.089 340 I HN 0.670 nan 8.210 nan 0.000 0.468 341 T N -2.723 111.668 114.554 -0.272 0.000 3.069 341 T HA 0.159 4.525 4.350 0.027 0.000 0.252 341 T C 0.299 175.053 174.700 0.090 0.000 1.053 341 T CA -0.333 61.708 62.100 -0.097 0.000 0.964 341 T CB -0.239 68.592 68.868 -0.061 0.000 1.005 341 T HN -0.054 nan 8.240 nan 0.000 0.532 342 F N 3.604 123.523 119.950 -0.053 0.000 2.411 342 F HA 0.406 4.948 4.527 0.026 0.000 0.355 342 F C 1.910 177.669 175.800 -0.069 0.000 1.117 342 F CA -1.791 56.171 58.000 -0.064 0.000 1.139 342 F CB 1.082 40.032 39.000 -0.083 0.000 1.120 342 F HN 0.156 nan 8.300 nan 0.000 0.493 343 T N -1.864 112.769 114.554 0.131 0.000 2.962 343 T HA -0.172 4.194 4.350 0.027 0.000 0.270 343 T C 0.954 175.666 174.700 0.020 0.000 1.088 343 T CA 1.123 63.252 62.100 0.049 0.000 1.127 343 T CB -0.333 68.549 68.868 0.024 0.000 0.883 343 T HN 0.503 nan 8.240 nan 0.000 0.493 344 N N 0.708 119.413 118.700 0.007 0.000 2.320 344 N HA 0.079 4.836 4.740 0.027 0.000 0.237 344 N C -0.650 174.816 175.510 -0.075 0.000 1.129 344 N CA -0.363 52.657 53.050 -0.050 0.000 0.854 344 N CB 0.200 38.629 38.487 -0.095 0.000 1.083 344 N HN 0.231 nan 8.380 nan 0.000 0.504 345 T N 2.036 116.568 114.554 -0.036 0.000 3.410 345 T HA 0.250 4.616 4.350 0.027 0.000 0.328 345 T C -2.004 172.602 174.700 -0.157 0.000 1.567 345 T CA -0.852 61.174 62.100 -0.124 0.000 1.626 345 T CB 1.889 70.770 68.868 0.022 0.000 0.939 345 T HN 0.088 nan 8.240 nan 0.000 0.656 346 P HA 0.030 nan 4.420 nan 0.000 0.234 346 P C -0.041 177.342 177.300 0.137 0.000 1.167 346 P CA 0.594 63.698 63.100 0.008 0.000 0.763 346 P CB -0.175 31.610 31.700 0.142 0.000 0.835 347 F N -3.551 116.449 119.950 0.084 0.000 2.713 347 F HA 0.715 5.259 4.527 0.029 0.000 0.311 347 F C -0.836 174.986 175.800 0.036 0.000 1.141 347 F CA -1.319 56.721 58.000 0.067 0.000 0.939 347 F CB 0.442 39.625 39.000 0.305 0.000 1.325 347 F HN -0.448 nan 8.300 nan 0.000 0.453 348 S N -0.510 115.255 115.700 0.108 0.000 2.704 348 S HA 0.523 5.009 4.470 0.027 0.000 0.296 348 S C -1.584 173.086 174.600 0.116 0.000 1.138 348 S CA -0.914 57.294 58.200 0.012 0.000 0.875 348 S CB 2.154 65.154 63.200 -0.332 0.000 1.151 348 S HN 0.819 nan 8.310 nan 0.000 0.500 349 E N 0.288 120.529 120.200 0.068 0.000 2.191 349 E HA 0.503 4.869 4.350 0.027 0.000 0.274 349 E C -1.836 174.831 176.600 0.113 0.000 0.948 349 E CA -0.498 55.720 56.400 -0.304 0.000 0.802 349 E CB 0.902 30.438 29.700 -0.273 0.000 1.137 349 E HN 0.448 nan 8.360 nan 0.000 0.397 350 F N 5.790 125.619 119.950 -0.201 0.000 2.500 350 F HA 0.324 4.866 4.527 0.025 0.000 0.349 350 F C -1.651 173.997 175.800 -0.252 0.000 1.127 350 F CA -1.039 56.846 58.000 -0.191 0.000 0.998 350 F CB 1.005 39.863 39.000 -0.236 0.000 1.237 350 F HN 0.405 nan 8.300 nan 0.000 0.439 351 L N 7.248 128.059 121.223 -0.686 0.000 2.283 351 L HA 0.379 4.735 4.340 0.027 0.000 0.287 351 L C -0.279 176.332 176.870 -0.432 0.000 1.073 351 L CA -0.271 54.315 54.840 -0.424 0.000 0.822 351 L CB 0.481 42.294 42.059 -0.409 0.000 1.186 351 L HN 0.513 nan 8.230 nan 0.000 0.436 352 M N 4.609 124.141 119.600 -0.112 0.000 2.474 352 M HA 0.002 4.498 4.480 0.027 0.000 0.352 352 M C 1.233 177.765 176.300 0.387 0.000 1.690 352 M CA 0.531 55.888 55.300 0.095 0.000 1.112 352 M CB 0.056 32.673 32.600 0.028 0.000 2.062 352 M HN 0.789 nan 8.290 nan 0.000 0.461 353 T N -1.235 113.452 114.554 0.220 0.000 3.044 353 T HA 0.042 4.408 4.350 0.027 0.000 0.250 353 T C 0.969 175.918 174.700 0.414 0.000 1.081 353 T CA -0.122 62.168 62.100 0.317 0.000 1.040 353 T CB 0.114 69.070 68.868 0.146 0.000 0.962 353 T HN 0.580 nan 8.240 nan 0.000 0.506 354 S N 2.871 118.742 115.700 0.284 0.000 2.516 354 S HA 0.179 4.665 4.470 0.027 0.000 0.282 354 S C -1.496 173.114 174.600 0.017 0.000 1.286 354 S CA -1.255 57.037 58.200 0.154 0.000 1.066 354 S CB 0.856 64.132 63.200 0.128 0.000 0.884 354 S HN 0.041 nan 8.310 nan 0.000 0.491 355 P HA -0.123 nan 4.420 nan 0.000 0.216 355 P C 0.368 177.583 177.300 -0.142 0.000 1.150 355 P CA 1.308 64.045 63.100 -0.606 0.000 0.843 355 P CB 0.021 31.563 31.700 -0.263 0.000 0.787 356 D N -3.250 117.137 120.400 -0.021 0.000 2.501 356 D HA 0.048 4.704 4.640 0.027 0.000 0.224 356 D C -0.229 176.059 176.300 -0.020 0.000 1.202 356 D CA -0.708 53.302 54.000 0.017 0.000 0.829 356 D CB -1.396 39.408 40.800 0.007 0.000 1.023 356 D HN 0.029 nan 8.370 nan 0.000 0.499 357 C N 1.080 120.361 119.300 -0.030 0.000 4.165 357 C HA -0.145 4.331 4.460 0.027 0.000 0.299 357 C C 1.850 176.821 174.990 -0.033 0.000 1.445 357 C CA 0.973 59.937 59.018 -0.091 0.000 2.029 357 C CB -3.278 24.286 27.740 -0.292 0.000 1.288 357 C HN 0.630 nan 8.230 nan 0.000 0.752 358 S N -1.789 113.914 115.700 0.006 0.000 2.520 358 S HA 0.280 4.766 4.470 0.027 0.000 0.219 358 S C 0.442 175.063 174.600 0.035 0.000 1.028 358 S CA 0.740 58.948 58.200 0.013 0.000 0.921 358 S CB 0.407 63.610 63.200 0.005 0.000 0.844 358 S HN 1.033 nan 8.310 nan 0.000 0.495 359 T N -0.558 114.031 114.554 0.059 0.000 2.907 359 T HA 0.665 5.031 4.350 0.027 0.000 0.290 359 T C -0.357 174.415 174.700 0.120 0.000 1.066 359 T CA -0.987 61.155 62.100 0.069 0.000 1.012 359 T CB 1.157 70.060 68.868 0.058 0.000 1.184 359 T HN 0.125 nan 8.240 nan 0.000 0.522 360 L N 1.388 122.671 121.223 0.100 0.000 2.796 360 L HA 0.350 4.706 4.340 0.027 0.000 0.235 360 L C 1.209 178.196 176.870 0.194 0.000 1.344 360 L CA -0.630 54.289 54.840 0.133 0.000 1.245 360 L CB -0.432 41.612 42.059 -0.024 0.000 1.556 360 L HN 0.564 nan 8.230 nan 0.000 0.423 361 R N 1.897 122.532 120.500 0.225 0.000 2.570 361 R HA 0.147 4.504 4.340 0.027 0.000 0.277 361 R C -2.215 174.238 176.300 0.255 0.000 1.039 361 R CA -1.277 54.938 56.100 0.192 0.000 1.065 361 R CB 0.554 30.954 30.300 0.167 0.000 0.964 361 R HN 0.036 nan 8.270 nan 0.000 0.428 362 P HA -0.069 nan 4.420 nan 0.000 0.266 362 P C -0.246 177.102 177.300 0.080 0.000 1.195 362 P CA 0.028 63.242 63.100 0.190 0.000 0.768 362 P CB 0.716 32.505 31.700 0.149 0.000 0.838 363 Q N 2.439 122.214 119.800 -0.042 0.000 2.133 363 Q HA -0.178 4.179 4.340 0.027 0.000 0.208 363 Q C 0.475 176.246 176.000 -0.382 0.000 0.991 363 Q CA 2.142 57.715 55.803 -0.383 0.000 0.867 363 Q CB -0.467 27.922 28.738 -0.582 0.000 0.911 363 Q HN 0.446 nan 8.270 nan 0.000 0.417 364 F N 0.203 120.168 119.950 0.024 0.000 2.772 364 F HA 0.269 4.813 4.527 0.029 0.000 0.302 364 F C -0.327 175.497 175.800 0.040 0.000 1.136 364 F CA -1.194 56.808 58.000 0.003 0.000 1.322 364 F CB -0.199 38.809 39.000 0.014 0.000 0.967 364 F HN -0.025 nan 8.300 nan 0.000 0.513 365 D N 2.656 123.164 120.400 0.181 0.000 2.525 365 D HA -0.001 4.656 4.640 0.027 0.000 0.235 365 D C -1.708 174.674 176.300 0.137 0.000 1.137 365 D CA -0.787 53.302 54.000 0.149 0.000 0.868 365 D CB 1.053 41.927 40.800 0.123 0.000 1.180 365 D HN 0.044 nan 8.370 nan 0.000 0.465 366 P HA 0.122 nan 4.420 nan 0.000 0.290 366 P C 1.073 178.431 177.300 0.098 0.000 1.447 366 P CA -0.252 62.910 63.100 0.103 0.000 1.127 366 P CB 0.230 31.977 31.700 0.078 0.000 1.555 367 I N -0.029 120.610 120.570 0.115 0.000 2.454 367 I HA -0.104 4.083 4.170 0.027 0.000 0.254 367 I C 0.354 176.547 176.117 0.127 0.000 1.156 367 I CA 1.183 62.540 61.300 0.096 0.000 1.433 367 I CB -0.273 37.786 38.000 0.099 0.000 1.082 367 I HN -0.144 nan 8.210 nan 0.000 0.432 368 L N 1.065 122.399 121.223 0.184 0.000 2.272 368 L HA 0.342 4.698 4.340 0.027 0.000 0.289 368 L C -0.422 176.546 176.870 0.164 0.000 1.032 368 L CA -0.172 54.803 54.840 0.226 0.000 0.810 368 L CB 1.052 43.270 42.059 0.265 0.000 1.205 368 L HN -0.065 nan 8.230 nan 0.000 0.422 369 L N 3.681 124.991 121.223 0.144 0.000 2.349 369 L HA 0.197 4.553 4.340 0.027 0.000 0.275 369 L C 0.547 177.490 176.870 0.121 0.000 1.115 369 L CA -0.260 54.641 54.840 0.101 0.000 0.820 369 L CB 0.315 42.411 42.059 0.062 0.000 1.135 369 L HN 0.672 nan 8.230 nan 0.000 0.445 370 D N 1.023 121.481 120.400 0.098 0.000 2.870 370 D HA -0.212 4.445 4.640 0.027 0.000 0.228 370 D C 0.389 176.758 176.300 0.114 0.000 1.147 370 D CA 0.944 55.002 54.000 0.096 0.000 0.757 370 D CB -0.353 40.505 40.800 0.096 0.000 1.091 370 D HN 0.646 nan 8.370 nan 0.000 0.429 371 E N 0.802 121.076 120.200 0.124 0.000 2.299 371 E HA 0.197 4.563 4.350 0.027 0.000 0.272 371 E C -1.967 174.706 176.600 0.121 0.000 1.043 371 E CA -1.358 55.124 56.400 0.137 0.000 0.895 371 E CB 0.711 30.506 29.700 0.158 0.000 1.011 371 E HN 0.132 nan 8.360 nan 0.000 0.432 372 P HA 0.048 nan 4.420 nan 0.000 0.274 372 P C -0.833 176.517 177.300 0.083 0.000 1.231 372 P CA -0.344 62.812 63.100 0.094 0.000 0.790 372 P CB 1.135 32.897 31.700 0.102 0.000 0.951 373 V N -1.420 118.486 119.914 -0.014 0.000 2.962 373 V HA 0.599 4.735 4.120 0.027 0.000 0.313 373 V C -2.901 173.015 176.094 -0.297 0.000 1.099 373 V CA -3.071 59.154 62.300 -0.124 0.000 0.971 373 V CB 1.175 32.949 31.823 -0.082 0.000 1.028 373 V HN 0.272 nan 8.190 nan 0.000 0.430 374 P HA 0.251 nan 4.420 nan 0.000 0.265 374 P C -0.798 176.252 177.300 -0.416 0.000 1.187 374 P CA 0.154 62.917 63.100 -0.561 0.000 0.766 374 P CB 0.668 31.846 31.700 -0.870 0.000 0.820 375 V N 4.056 123.791 119.914 -0.297 0.000 2.407 375 V HA 0.268 4.404 4.120 0.027 0.000 0.291 375 V C 0.522 176.468 176.094 -0.246 0.000 1.018 375 V CA -0.352 61.808 62.300 -0.233 0.000 0.842 375 V CB 0.688 32.423 31.823 -0.146 0.000 0.996 375 V HN 0.783 nan 8.190 nan 0.000 0.426 376 N N 4.489 123.019 118.700 -0.283 0.000 2.740 376 N HA -0.185 4.571 4.740 0.027 0.000 0.248 376 N C 0.940 176.239 175.510 -0.351 0.000 1.062 376 N CA 1.685 54.575 53.050 -0.267 0.000 0.704 376 N CB -1.047 37.340 38.487 -0.166 0.000 0.968 376 N HN 1.696 nan 8.380 nan 0.000 0.547 377 G N -0.920 107.504 108.800 -0.626 0.000 2.203 377 G HA2 -0.343 3.634 3.960 0.027 0.000 0.263 377 G HA3 -0.343 3.634 3.960 0.027 0.000 0.263 377 G C 0.110 174.880 174.900 -0.216 0.000 1.012 377 G CA 0.971 45.599 45.100 -0.787 0.000 0.749 377 G HN 0.819 nan 8.290 nan 0.000 0.512 378 R N -1.458 118.953 120.500 -0.147 0.000 2.739 378 R HA 0.760 5.117 4.340 0.027 0.000 0.271 378 R C -0.747 175.565 176.300 0.020 0.000 1.010 378 R CA -0.988 55.144 56.100 0.053 0.000 0.897 378 R CB 1.623 31.914 30.300 -0.016 0.000 1.236 378 R HN 0.129 nan 8.270 nan 0.000 0.466 379 I N 1.618 122.244 120.570 0.094 0.000 2.468 379 I HA 0.218 4.404 4.170 0.027 0.000 0.284 379 I C -0.314 175.783 176.117 -0.032 0.000 1.038 379 I CA -0.709 60.594 61.300 0.005 0.000 1.083 379 I CB 1.448 39.426 38.000 -0.037 0.000 1.223 379 I HN 0.506 nan 8.210 nan 0.000 0.443 380 H N 6.886 125.900 119.070 -0.094 0.000 2.707 380 H HA 0.086 4.658 4.556 0.027 0.000 0.359 380 H C 0.812 176.055 175.328 -0.141 0.000 1.113 380 H CA 0.474 56.460 56.048 -0.104 0.000 1.422 380 H CB 1.530 31.247 29.762 -0.076 0.000 1.443 380 H HN 0.689 nan 8.280 nan 0.000 0.591 381 K N 1.287 121.347 120.400 -0.566 0.000 2.152 381 K HA -0.158 4.179 4.320 0.027 0.000 0.206 381 K C 1.801 178.350 176.600 -0.086 0.000 1.048 381 K CA 1.673 57.705 56.287 -0.425 0.000 0.933 381 K CB -0.140 32.045 32.500 -0.525 0.000 0.721 381 K HN 0.473 nan 8.250 nan 0.000 0.447 382 S N 1.050 116.909 115.700 0.265 0.000 2.440 382 S HA -0.094 4.393 4.470 0.027 0.000 0.238 382 S C 1.994 176.678 174.600 0.140 0.000 1.010 382 S CA 1.090 59.434 58.200 0.240 0.000 0.972 382 S CB -0.619 62.720 63.200 0.231 0.000 0.774 382 S HN 0.174 nan 8.310 nan 0.000 0.501 383 V N 1.495 121.473 119.914 0.106 0.000 2.759 383 V HA 0.059 4.195 4.120 0.027 0.000 0.256 383 V C 1.930 178.070 176.094 0.076 0.000 1.080 383 V CA 1.219 63.559 62.300 0.066 0.000 1.101 383 V CB -0.790 31.053 31.823 0.034 0.000 0.698 383 V HN 0.543 nan 8.190 nan 0.000 0.477 384 L N -0.939 120.314 121.223 0.049 0.000 2.607 384 L HA 0.219 4.575 4.340 0.027 0.000 0.228 384 L C 0.386 177.452 176.870 0.326 0.000 1.123 384 L CA 0.028 54.929 54.840 0.101 0.000 0.890 384 L CB -0.131 41.769 42.059 -0.266 0.000 1.103 384 L HN 0.181 nan 8.230 nan 0.000 0.468 385 D N 2.712 123.269 120.400 0.261 0.000 2.767 385 D HA 0.133 4.789 4.640 0.027 0.000 0.231 385 D C 0.147 176.540 176.300 0.155 0.000 1.105 385 D CA 0.623 54.762 54.000 0.232 0.000 1.024 385 D CB 0.090 40.993 40.800 0.172 0.000 1.123 385 D HN 0.295 nan 8.370 nan 0.000 0.470 386 K N 0.420 120.928 120.400 0.180 0.000 2.482 386 K HA 0.425 4.761 4.320 0.027 0.000 0.257 386 K C -2.784 173.865 176.600 0.080 0.000 0.969 386 K CA -2.092 54.268 56.287 0.121 0.000 0.842 386 K CB 2.363 34.947 32.500 0.139 0.000 1.359 386 K HN -0.193 nan 8.250 nan 0.000 0.441 387 P HA -0.058 nan 4.420 nan 0.000 0.264 387 P C 0.467 177.733 177.300 -0.057 0.000 1.193 387 P CA 1.058 64.146 63.100 -0.021 0.000 0.763 387 P CB 0.529 32.229 31.700 0.000 0.000 0.810 388 G N 2.892 111.594 108.800 -0.164 0.000 2.591 388 G HA2 -0.343 3.633 3.960 0.027 0.000 0.298 388 G HA3 -0.343 3.633 3.960 0.027 0.000 0.298 388 G C 0.375 174.928 174.900 -0.579 0.000 1.195 388 G CA 0.067 44.983 45.100 -0.305 0.000 0.989 388 G HN 0.416 nan 8.290 nan 0.000 0.551 389 F N 3.195 123.007 119.950 -0.229 0.000 2.732 389 F HA 0.429 4.973 4.527 0.028 0.000 0.303 389 F C 2.207 177.959 175.800 -0.081 0.000 1.110 389 F CA 1.105 58.881 58.000 -0.373 0.000 1.355 389 F CB 0.297 39.169 39.000 -0.213 0.000 1.081 389 F HN 1.547 nan 8.300 nan 0.000 0.565 390 G N 0.795 109.664 108.800 0.115 0.000 2.175 390 G HA2 -0.248 3.728 3.960 0.027 0.000 0.265 390 G HA3 -0.248 3.728 3.960 0.027 0.000 0.265 390 G C 0.197 175.210 174.900 0.188 0.000 0.979 390 G CA 0.507 45.715 45.100 0.180 0.000 0.663 390 G HN 0.529 nan 8.290 nan 0.000 0.533 391 V N -4.296 115.744 119.914 0.210 0.000 3.113 391 V HA 0.968 5.104 4.120 0.027 0.000 0.316 391 V C -0.228 176.122 176.094 0.425 0.000 1.125 391 V CA -1.342 61.114 62.300 0.260 0.000 1.026 391 V CB 2.074 34.040 31.823 0.238 0.000 1.080 391 V HN 0.254 nan 8.190 nan 0.000 0.444 392 E N 0.600 121.022 120.200 0.370 0.000 2.299 392 E HA 0.572 4.938 4.350 0.027 0.000 0.265 392 E C -1.580 175.020 176.600 0.001 0.000 0.911 392 E CA -1.070 55.483 56.400 0.255 0.000 0.789 392 E CB 2.612 32.366 29.700 0.090 0.000 1.246 392 E HN 0.700 nan 8.360 nan 0.000 0.427 393 L N 2.507 123.364 121.223 -0.610 0.000 2.319 393 L HA 0.197 4.553 4.340 0.027 0.000 0.280 393 L C -0.255 176.418 176.870 -0.329 0.000 1.099 393 L CA -0.190 54.207 54.840 -0.738 0.000 0.828 393 L CB 0.343 41.707 42.059 -1.158 0.000 1.150 393 L HN 0.368 nan 8.230 nan 0.000 0.442 394 N N 4.197 122.783 118.700 -0.190 0.000 2.466 394 N HA 0.063 4.819 4.740 0.027 0.000 0.263 394 N C 0.593 175.993 175.510 -0.184 0.000 1.178 394 N CA 0.038 53.010 53.050 -0.130 0.000 0.983 394 N CB 0.230 38.688 38.487 -0.048 0.000 1.331 394 N HN 0.488 nan 8.380 nan 0.000 0.500 395 R N 1.407 121.771 120.500 -0.226 0.000 2.328 395 R HA -0.036 4.320 4.340 0.027 0.000 0.207 395 R C 0.131 176.289 176.300 -0.237 0.000 1.056 395 R CA 0.390 56.326 56.100 -0.272 0.000 1.016 395 R CB 0.121 30.257 30.300 -0.273 0.000 0.872 395 R HN 0.568 nan 8.270 nan 0.000 0.471 396 D N 0.142 120.437 120.400 -0.176 0.000 2.312 396 D HA -0.056 4.600 4.640 0.027 0.000 0.211 396 D C 0.478 176.671 176.300 -0.179 0.000 0.964 396 D CA 0.444 54.343 54.000 -0.168 0.000 0.877 396 D CB 0.028 40.773 40.800 -0.091 0.000 0.924 396 D HN 0.088 nan 8.370 nan 0.000 0.515 397 C N 0.891 120.113 119.300 -0.130 0.000 2.657 397 C HA 0.110 4.586 4.460 0.027 0.000 0.404 397 C C 0.822 175.737 174.990 -0.126 0.000 1.291 397 C CA -0.544 58.449 59.018 -0.042 0.000 2.218 397 C CB -0.409 27.315 27.740 -0.028 0.000 2.687 397 C HN 0.298 nan 8.230 nan 0.000 0.634 398 H N 1.932 120.944 119.070 -0.095 0.000 2.998 398 H HA 0.326 4.898 4.556 0.027 0.000 0.241 398 H C -0.072 175.161 175.328 -0.158 0.000 1.852 398 H CA -0.323 55.657 56.048 -0.114 0.000 1.419 398 H CB -0.674 29.037 29.762 -0.086 0.000 1.793 398 H HN 0.334 nan 8.280 nan 0.000 0.553 399 L N 1.740 122.876 121.223 -0.144 0.000 2.485 399 L HA 0.061 4.417 4.340 0.027 0.000 0.275 399 L C 0.566 177.370 176.870 -0.110 0.000 1.207 399 L CA 0.692 55.429 54.840 -0.172 0.000 0.855 399 L CB 0.328 42.177 42.059 -0.350 0.000 1.114 399 L HN 0.407 nan 8.230 nan 0.000 0.485 400 K N 2.377 122.665 120.400 -0.185 0.000 2.259 400 K HA 0.581 4.917 4.320 0.027 0.000 0.252 400 K C -0.520 176.164 176.600 0.141 0.000 0.936 400 K CA -1.035 55.146 56.287 -0.176 0.000 0.810 400 K CB 1.952 34.037 32.500 -0.691 0.000 1.143 400 K HN 0.202 nan 8.250 nan 0.000 0.427 401 R N 3.286 123.888 120.500 0.169 0.000 2.505 401 R HA 0.191 4.547 4.340 0.027 0.000 0.284 401 R C -1.775 174.537 176.300 0.019 0.000 1.324 401 R CA -1.629 54.506 56.100 0.059 0.000 1.432 401 R CB 0.360 30.662 30.300 0.003 0.000 1.107 401 R HN 0.409 nan 8.270 nan 0.000 0.587 402 P HA -0.072 nan 4.420 nan 0.000 0.221 402 P C -0.701 176.264 177.300 -0.557 0.000 1.150 402 P CA 1.075 64.032 63.100 -0.238 0.000 0.800 402 P CB 0.304 31.853 31.700 -0.252 0.000 0.787 403 Y N -0.592 119.740 120.300 0.055 0.000 2.576 403 Y HA 0.497 5.063 4.550 0.027 0.000 0.346 403 Y C 0.684 176.564 175.900 -0.033 0.000 1.018 403 Y CA -0.720 57.385 58.100 0.009 0.000 1.050 403 Y CB 1.952 40.406 38.460 -0.011 0.000 1.280 403 Y HN -0.117 nan 8.280 nan 0.000 0.474 404 S N 0.375 116.165 115.700 0.149 0.000 2.671 404 S HA 0.795 5.281 4.470 0.027 0.000 0.277 404 S C -1.533 173.139 174.600 0.119 0.000 1.165 404 S CA -0.762 57.475 58.200 0.062 0.000 0.822 404 S CB 2.769 65.944 63.200 -0.042 0.000 1.150 404 S HN 0.977 nan 8.310 nan 0.000 0.479 405 H N 0.000 119.039 119.070 -0.052 0.000 2.539 405 H HA 0.000 4.572 4.556 0.027 0.000 0.296 405 H CA 0.000 56.019 56.048 -0.049 0.000 1.023 405 H CB 0.000 29.722 29.762 -0.067 0.000 1.292 405 H HN 0.000 nan 8.280 nan 0.000 0.496