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_D 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 32.604 32.600 0.006 0.000 1.302 2 E N 1.703 121.906 120.200 0.005 0.000 2.404 2 E HA 0.185 4.535 4.350 -0.000 0.000 0.261 2 E C -0.555 176.049 176.600 0.006 0.000 1.074 2 E CA -0.439 55.964 56.400 0.005 0.000 0.917 2 E CB 0.561 30.263 29.700 0.004 0.000 0.965 2 E HN 0.339 nan 8.360 nan 0.000 0.433 3 N N 1.991 120.695 118.700 0.006 0.000 2.508 3 N HA 0.086 4.826 4.740 -0.000 0.000 0.264 3 N C 0.170 175.686 175.510 0.009 0.000 1.216 3 N CA -0.087 52.967 53.050 0.008 0.000 0.943 3 N CB 0.418 38.910 38.487 0.007 0.000 1.113 3 N HN 0.411 nan 8.380 nan 0.000 0.447 4 I N -1.524 119.054 120.570 0.012 0.000 3.060 4 I HA 0.153 4.323 4.170 -0.000 0.000 0.285 4 I C 0.987 177.114 176.117 0.016 0.000 1.190 4 I CA -0.704 60.605 61.300 0.015 0.000 1.363 4 I CB 0.502 38.515 38.000 0.021 0.000 1.396 4 I HN 0.387 nan 8.210 nan 0.000 0.607 5 M N 4.414 124.025 119.600 0.018 0.000 2.251 5 M HA 0.105 4.585 4.480 -0.000 0.000 0.343 5 M C 0.086 176.401 176.300 0.026 0.000 1.245 5 M CA 0.134 55.445 55.300 0.017 0.000 1.061 5 M CB 0.409 33.017 32.600 0.013 0.000 1.723 5 M HN 0.903 nan 8.290 nan 0.000 0.449 6 T N 4.513 119.080 114.554 0.022 0.000 2.869 6 T HA 0.555 4.905 4.350 -0.000 0.000 0.295 6 T C -0.305 174.415 174.700 0.034 0.000 0.987 6 T CA -0.833 61.282 62.100 0.024 0.000 1.109 6 T CB 0.708 69.586 68.868 0.017 0.000 0.932 6 T HN 0.679 nan 8.240 nan 0.000 0.518 7 L N 4.234 125.480 121.223 0.039 0.000 2.365 7 L HA 0.567 4.907 4.340 -0.000 0.000 0.273 7 L C -1.829 175.061 176.870 0.033 0.000 1.000 7 L CA -2.289 52.583 54.840 0.054 0.000 0.819 7 L CB 2.122 44.230 42.059 0.081 0.000 1.284 7 L HN 0.597 nan 8.230 nan 0.000 0.418 8 P HA 0.321 nan 4.420 nan 0.000 0.278 8 P C -1.237 176.067 177.300 0.007 0.000 1.258 8 P CA -0.695 62.416 63.100 0.019 0.000 0.811 8 P CB 1.285 33.000 31.700 0.025 0.000 1.063 9 K N 0.710 121.105 120.400 -0.008 0.000 2.087 9 K HA 0.444 4.764 4.320 -0.000 0.000 0.255 9 K C 0.419 177.004 176.600 -0.025 0.000 0.988 9 K CA -0.889 55.385 56.287 -0.022 0.000 0.915 9 K CB 0.785 33.267 32.500 -0.030 0.000 1.043 9 K HN 0.463 nan 8.250 nan 0.000 0.457 10 I N 2.129 122.680 120.570 -0.031 0.000 2.496 10 I HA 0.007 4.177 4.170 -0.000 0.000 0.285 10 I C 1.652 177.728 176.117 -0.068 0.000 1.080 10 I CA 0.229 61.513 61.300 -0.027 0.000 1.404 10 I CB 0.811 38.803 38.000 -0.015 0.000 1.403 10 I HN 0.588 nan 8.210 nan 0.000 0.539 11 K N 4.990 125.324 120.400 -0.110 0.000 2.172 11 K HA 0.151 4.471 4.320 -0.000 0.000 0.203 11 K C 0.220 176.559 176.600 -0.436 0.000 1.040 11 K CA 0.516 56.616 56.287 -0.311 0.000 0.974 11 K CB 0.480 32.746 32.500 -0.390 0.000 0.857 11 K HN 0.566 nan 8.250 nan 0.000 0.464 12 H N -0.946 118.152 119.070 0.047 0.000 2.928 12 H HA 0.375 4.931 4.556 -0.000 0.000 0.371 12 H C -1.569 173.804 175.328 0.075 0.000 1.186 12 H CA -0.840 55.243 56.048 0.059 0.000 1.134 12 H CB 1.900 31.678 29.762 0.028 0.000 1.824 12 H HN -0.058 nan 8.280 nan 0.000 0.554 13 V N 2.204 122.265 119.914 0.244 0.000 2.638 13 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 13 V C -1.015 175.147 176.094 0.113 0.000 1.052 13 V CA -0.508 61.880 62.300 0.146 0.000 0.885 13 V CB 1.803 33.678 31.823 0.087 0.000 0.999 13 V HN 0.702 nan 8.190 nan 0.000 0.424 14 R N 4.428 124.915 120.500 -0.022 0.000 2.744 14 R HA 0.892 5.232 4.340 -0.000 0.000 0.279 14 R C -1.061 175.022 176.300 -0.362 0.000 0.977 14 R CA -0.545 55.380 56.100 -0.292 0.000 0.906 14 R CB 2.349 32.273 30.300 -0.626 0.000 1.197 14 R HN 0.847 nan 8.270 nan 0.000 0.463 15 A N 2.274 124.833 122.820 -0.435 0.000 2.356 15 A HA 0.709 5.029 4.320 -0.000 0.000 0.310 15 A C -1.444 175.996 177.584 -0.241 0.000 1.075 15 A CA -0.630 51.295 52.037 -0.186 0.000 0.746 15 A CB 1.192 20.199 19.000 0.012 0.000 1.221 15 A HN 0.579 nan 8.150 nan 0.000 0.443 16 W N 0.815 122.219 121.300 0.173 0.000 2.967 16 W HA 0.718 5.378 4.660 -0.000 0.000 0.342 16 W C -0.937 175.735 176.519 0.254 0.000 1.162 16 W CA -0.572 56.865 57.345 0.154 0.000 1.085 16 W CB 2.024 31.511 29.460 0.044 0.000 1.460 16 W HN 0.789 nan 8.180 nan 0.000 0.584 17 F N 0.849 120.991 119.950 0.320 0.000 2.654 17 F HA 0.767 5.293 4.527 -0.000 0.000 0.308 17 F C -1.331 174.559 175.800 0.150 0.000 1.108 17 F CA -1.504 56.614 58.000 0.196 0.000 0.957 17 F CB 0.819 39.913 39.000 0.157 0.000 1.309 17 F HN 0.231 nan 8.300 nan 0.000 0.446 18 I N 0.326 121.032 120.570 0.228 0.000 2.865 18 I HA 1.001 5.171 4.170 -0.000 0.000 0.302 18 I C 0.183 176.453 176.117 0.256 0.000 1.140 18 I CA -0.808 60.549 61.300 0.094 0.000 1.021 18 I CB 1.788 39.810 38.000 0.037 0.000 1.233 18 I HN 1.478 nan 8.210 nan 0.000 0.427 19 G N 2.144 111.067 108.800 0.204 0.000 2.750 19 G HA2 0.379 4.339 3.960 -0.000 0.000 0.228 19 G HA3 0.379 4.339 3.960 -0.000 0.000 0.228 19 G C 0.244 175.297 174.900 0.254 0.000 1.367 19 G CA 0.020 45.235 45.100 0.193 0.000 0.871 19 G HN 2.848 nan 8.290 nan 0.000 0.560 20 G N -2.699 106.194 108.800 0.156 0.000 2.757 20 G HA2 0.408 4.368 3.960 -0.000 0.000 0.638 20 G HA3 0.408 4.368 3.960 -0.000 0.000 0.638 20 G C 1.163 176.116 174.900 0.089 0.000 1.344 20 G CA 1.168 46.333 45.100 0.108 0.000 0.855 20 G HN 2.483 nan 8.290 nan 0.000 0.537 21 A N -1.024 121.821 122.820 0.041 0.000 2.121 21 A HA 0.287 4.607 4.320 -0.000 0.000 0.218 21 A C 2.284 179.901 177.584 0.054 0.000 1.154 21 A CA 2.909 54.966 52.037 0.033 0.000 0.679 21 A CB -0.553 18.450 19.000 0.005 0.000 0.795 21 A HN 2.333 nan 8.150 nan 0.000 0.458 22 T N -4.346 110.258 114.554 0.084 0.000 3.176 22 T HA 0.697 5.047 4.350 -0.000 0.000 0.263 22 T C 0.368 175.219 174.700 0.252 0.000 1.021 22 T CA 0.469 62.649 62.100 0.134 0.000 0.905 22 T CB 0.121 69.047 68.868 0.097 0.000 1.057 22 T HN 0.663 nan 8.240 nan 0.000 0.558 23 A N 1.061 124.026 122.820 0.241 0.000 3.502 23 A HA 0.715 5.035 4.320 -0.000 0.000 0.264 23 A C -1.296 176.363 177.584 0.125 0.000 1.099 23 A CA -0.976 51.186 52.037 0.209 0.000 0.690 23 A CB 0.582 19.762 19.000 0.298 0.000 1.449 23 A HN 0.344 nan 8.150 nan 0.000 0.700 24 E N 1.682 121.946 120.200 0.107 0.000 2.152 24 E HA 0.207 4.557 4.350 -0.000 0.000 0.285 24 E C -0.577 176.072 176.600 0.082 0.000 1.043 24 E CA -0.572 55.877 56.400 0.083 0.000 0.839 24 E CB 0.934 30.686 29.700 0.086 0.000 1.069 24 E HN 0.368 nan 8.360 nan 0.000 0.399 25 K N 1.711 122.148 120.400 0.063 0.000 2.448 25 K HA -0.014 4.306 4.320 -0.000 0.000 0.278 25 K C 0.648 177.276 176.600 0.047 0.000 1.009 25 K CA 0.991 57.308 56.287 0.050 0.000 0.995 25 K CB 0.536 33.056 32.500 0.033 0.000 0.917 25 K HN 0.820 nan 8.250 nan 0.000 0.481 26 G N 2.657 111.482 108.800 0.042 0.000 2.137 26 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.237 26 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.237 26 G C 0.686 175.618 174.900 0.053 0.000 1.002 26 G CA 0.490 45.614 45.100 0.040 0.000 0.702 26 G HN 0.770 nan 8.290 nan 0.000 0.515 27 A N -0.490 122.368 122.820 0.063 0.000 2.168 27 A HA 0.498 4.818 4.320 -0.000 0.000 0.215 27 A C 2.854 180.477 177.584 0.064 0.000 1.152 27 A CA 1.940 54.016 52.037 0.066 0.000 0.716 27 A CB -0.566 18.481 19.000 0.079 0.000 0.794 27 A HN 2.640 nan 8.150 nan 0.000 0.465 28 G N -1.127 107.711 108.800 0.062 0.000 2.591 28 G HA2 0.084 4.044 3.960 -0.000 0.000 0.298 28 G HA3 0.084 4.044 3.960 -0.000 0.000 0.298 28 G C 1.540 176.493 174.900 0.089 0.000 1.195 28 G CA 1.200 46.341 45.100 0.068 0.000 0.989 28 G HN 2.304 nan 8.290 nan 0.000 0.551 29 G N -1.402 107.470 108.800 0.119 0.000 2.561 29 G HA2 0.121 4.081 3.960 -0.000 0.000 0.289 29 G HA3 0.121 4.081 3.960 -0.000 0.000 0.289 29 G C 2.016 177.038 174.900 0.203 0.000 1.169 29 G CA 2.243 47.434 45.100 0.151 0.000 0.980 29 G HN 2.427 nan 8.290 nan 0.000 0.550 30 G N 0.075 108.918 108.800 0.072 0.000 2.422 30 G HA2 0.088 4.047 3.960 -0.000 0.000 0.218 30 G HA3 0.088 4.047 3.960 -0.000 0.000 0.218 30 G C 0.747 175.628 174.900 -0.031 0.000 1.146 30 G CA 1.486 46.570 45.100 -0.027 0.000 0.769 30 G HN 0.858 nan 8.290 nan 0.000 0.547 31 D N -0.222 120.200 120.400 0.037 0.000 2.402 31 D HA 0.174 4.814 4.640 -0.000 0.000 0.235 31 D C 0.913 177.232 176.300 0.031 0.000 1.226 31 D CA -0.764 53.283 54.000 0.077 0.000 0.918 31 D CB 0.150 41.027 40.800 0.128 0.000 1.043 31 D HN 0.290 nan 8.370 nan 0.000 0.506 32 Y N 1.756 122.116 120.300 0.101 0.000 2.181 32 Y HA -0.228 4.323 4.550 0.000 0.000 0.284 32 Y C 1.704 177.402 175.900 -0.336 0.000 1.179 32 Y CA 1.464 59.466 58.100 -0.162 0.000 1.179 32 Y CB -0.549 37.733 38.460 -0.296 0.000 0.973 32 Y HN 0.628 nan 8.280 nan 0.000 0.519 33 H N -1.978 117.187 119.070 0.158 0.000 2.526 33 H HA 0.089 4.645 4.556 -0.000 0.000 0.274 33 H C 0.201 175.474 175.328 -0.092 0.000 0.999 33 H CA 0.189 56.205 56.048 -0.053 0.000 1.157 33 H CB 0.088 29.816 29.762 -0.056 0.000 1.407 33 H HN 0.064 nan 8.280 nan 0.000 0.568 34 D N 1.611 122.035 120.400 0.039 0.000 2.896 34 D HA 0.028 4.668 4.640 -0.000 0.000 0.240 34 D C -0.158 176.132 176.300 -0.017 0.000 1.193 34 D CA -0.195 53.818 54.000 0.022 0.000 0.983 34 D CB -0.066 40.770 40.800 0.060 0.000 1.074 34 D HN 0.204 nan 8.370 nan 0.000 0.496 35 Q N -0.291 119.457 119.800 -0.086 0.000 2.207 35 Q HA 0.594 4.934 4.340 -0.000 0.000 0.237 35 Q C 0.787 176.774 176.000 -0.021 0.000 0.998 35 Q CA -0.925 54.822 55.803 -0.093 0.000 0.951 35 Q CB 0.787 29.313 28.738 -0.353 0.000 1.213 35 Q HN 0.306 nan 8.270 nan 0.000 0.499 36 G N -0.884 107.945 108.800 0.048 0.000 2.531 36 G HA2 0.500 4.460 3.960 -0.000 0.000 0.253 36 G HA3 0.500 4.460 3.960 -0.000 0.000 0.253 36 G C -0.092 174.845 174.900 0.060 0.000 1.439 36 G CA -0.086 45.048 45.100 0.056 0.000 1.056 36 G HN 0.491 nan 8.290 nan 0.000 0.555 37 G N -1.787 107.047 108.800 0.058 0.000 2.580 37 G HA2 0.361 4.321 3.960 -0.000 0.000 0.278 37 G HA3 0.361 4.321 3.960 -0.000 0.000 0.278 37 G C 0.229 175.173 174.900 0.075 0.000 1.212 37 G CA -0.084 45.047 45.100 0.052 0.000 0.939 37 G HN 0.716 nan 8.290 nan 0.000 0.513 38 N N -0.215 118.523 118.700 0.064 0.000 2.727 38 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 38 N C -0.426 175.133 175.510 0.082 0.000 1.048 38 N CA 0.916 54.004 53.050 0.064 0.000 0.714 38 N CB -1.101 37.413 38.487 0.044 0.000 0.959 38 N HN 0.675 nan 8.380 nan 0.000 0.544 39 H N 0.313 119.387 119.070 0.007 0.000 2.459 39 H HA 0.096 4.651 4.556 -0.000 0.000 0.332 39 H C 1.409 176.716 175.328 -0.034 0.000 1.094 39 H CA -0.557 55.482 56.048 -0.015 0.000 1.224 39 H CB 0.528 30.227 29.762 -0.105 0.000 1.449 39 H HN 0.363 nan 8.280 nan 0.000 0.484 40 W N 5.364 126.741 121.300 0.128 0.000 2.342 40 W HA -0.144 4.516 4.660 -0.000 0.000 0.297 40 W C 0.931 177.586 176.519 0.227 0.000 1.213 40 W CA 0.499 57.936 57.345 0.153 0.000 1.251 40 W CB -0.872 28.640 29.460 0.087 0.000 1.136 40 W HN 0.547 nan 8.180 nan 0.000 0.526 41 I N 1.633 121.524 120.570 -1.131 0.000 3.010 41 I HA -0.221 3.949 4.170 -0.000 0.000 0.271 41 I C 0.885 176.668 176.117 -0.558 0.000 1.293 41 I CA 1.923 62.391 61.300 -1.387 0.000 1.452 41 I CB -0.416 36.758 38.000 -1.375 0.000 1.082 41 I HN -0.090 nan 8.210 nan 0.000 0.484 42 D N -0.542 119.691 120.400 -0.279 0.000 2.563 42 D HA 0.015 4.655 4.640 -0.000 0.000 0.237 42 D C -0.181 176.088 176.300 -0.051 0.000 1.282 42 D CA -0.199 53.691 54.000 -0.182 0.000 0.816 42 D CB 0.145 40.847 40.800 -0.163 0.000 1.066 42 D HN 0.046 nan 8.370 nan 0.000 0.501 43 D N -0.038 120.387 120.400 0.042 0.000 2.494 43 D HA 0.108 4.748 4.640 -0.000 0.000 0.217 43 D C -0.359 176.081 176.300 0.234 0.000 1.153 43 D CA -0.177 53.903 54.000 0.134 0.000 0.954 43 D CB -0.544 40.364 40.800 0.179 0.000 1.034 43 D HN 0.260 nan 8.370 nan 0.000 0.518 44 H N 2.585 121.673 119.070 0.029 0.000 2.604 44 H HA -0.180 4.376 4.556 -0.000 0.000 0.321 44 H C -0.508 174.857 175.328 0.062 0.000 1.132 44 H CA 0.017 56.065 56.048 -0.001 0.000 1.129 44 H CB -0.889 28.807 29.762 -0.110 0.000 1.526 44 H HN 0.311 nan 8.280 nan 0.000 0.415 45 I N 1.193 121.778 120.570 0.024 0.000 2.395 45 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 45 I C 1.346 177.431 176.117 -0.053 0.000 1.023 45 I CA 0.260 61.531 61.300 -0.049 0.000 1.350 45 I CB 0.643 38.569 38.000 -0.125 0.000 1.409 45 I HN 0.513 nan 8.210 nan 0.000 0.507 46 A N 5.798 128.610 122.820 -0.013 0.000 2.520 46 A HA 0.501 4.821 4.320 -0.000 0.000 0.245 46 A C 0.578 178.266 177.584 0.173 0.000 1.072 46 A CA 0.163 52.242 52.037 0.071 0.000 0.761 46 A CB -0.032 19.035 19.000 0.111 0.000 1.004 46 A HN 0.909 nan 8.150 nan 0.000 0.499 47 T N -0.684 113.981 114.554 0.184 0.000 2.731 47 T HA 0.611 4.961 4.350 -0.000 0.000 0.300 47 T C -2.709 172.056 174.700 0.107 0.000 1.283 47 T CA -1.098 61.170 62.100 0.279 0.000 1.005 47 T CB 1.258 70.339 68.868 0.356 0.000 1.420 47 T HN 0.121 nan 8.240 nan 0.000 0.503 48 P HA 0.105 nan 4.420 nan 0.000 0.225 48 P C 1.219 178.440 177.300 -0.133 0.000 1.148 48 P CA 0.750 63.798 63.100 -0.086 0.000 0.779 48 P CB 0.040 31.651 31.700 -0.148 0.000 0.780 49 M N -1.662 117.845 119.600 -0.154 0.000 2.465 49 M HA 0.080 4.560 4.480 -0.000 0.000 0.249 49 M C 1.621 177.959 176.300 0.063 0.000 1.130 49 M CA 0.815 56.074 55.300 -0.069 0.000 1.067 49 M CB -1.063 31.331 32.600 -0.343 0.000 1.394 49 M HN -0.033 nan 8.290 nan 0.000 0.483 50 S N 1.167 116.878 115.700 0.017 0.000 2.537 50 S HA -0.138 4.332 4.470 -0.000 0.000 0.240 50 S C 1.572 176.053 174.600 -0.199 0.000 0.981 50 S CA 0.789 58.997 58.200 0.012 0.000 0.948 50 S CB -0.702 62.526 63.200 0.046 0.000 0.759 50 S HN 0.651 nan 8.310 nan 0.000 0.531 51 K N -0.396 119.688 120.400 -0.527 0.000 2.432 51 K HA 0.017 4.337 4.320 -0.000 0.000 0.196 51 K C -0.613 175.631 176.600 -0.593 0.000 1.038 51 K CA 0.218 55.877 56.287 -1.046 0.000 0.986 51 K CB -0.283 31.653 32.500 -0.940 0.000 0.782 51 K HN 0.393 nan 8.250 nan 0.000 0.485 52 Y N 1.545 121.778 120.300 -0.112 0.000 2.341 52 Y HA 0.229 4.779 4.550 0.000 0.000 0.340 52 Y C 1.298 177.193 175.900 -0.008 0.000 0.997 52 Y CA -1.443 56.660 58.100 0.005 0.000 1.149 52 Y CB 1.550 40.125 38.460 0.192 0.000 1.171 52 Y HN -0.106 nan 8.280 nan 0.000 0.494 53 R N 1.374 121.945 120.500 0.119 0.000 2.134 53 R HA -0.206 4.134 4.340 -0.000 0.000 0.248 53 R C 0.965 177.236 176.300 -0.047 0.000 1.143 53 R CA 2.358 58.485 56.100 0.044 0.000 0.957 53 R CB -0.303 30.019 30.300 0.036 0.000 0.867 53 R HN 0.726 nan 8.270 nan 0.000 0.441 54 D N -1.330 118.950 120.400 -0.200 0.000 2.350 54 D HA -0.135 4.505 4.640 -0.000 0.000 0.216 54 D C 0.361 176.276 176.300 -0.642 0.000 0.968 54 D CA 1.042 54.748 54.000 -0.490 0.000 0.894 54 D CB 0.050 40.393 40.800 -0.762 0.000 0.909 54 D HN 0.420 nan 8.370 nan 0.000 0.520 55 Y N -0.366 119.996 120.300 0.103 0.000 2.682 55 Y HA 0.227 4.777 4.550 -0.000 0.000 0.251 55 Y C 1.758 177.710 175.900 0.087 0.000 1.172 55 Y CA -0.680 57.499 58.100 0.131 0.000 1.186 55 Y CB 0.140 38.731 38.460 0.217 0.000 1.216 55 Y HN -0.102 nan 8.280 nan 0.000 0.540 56 E N 0.646 120.897 120.200 0.085 0.000 2.076 56 E HA -0.216 4.134 4.350 -0.000 0.000 0.190 56 E C 1.934 178.404 176.600 -0.218 0.000 0.979 56 E CA 1.066 57.434 56.400 -0.053 0.000 0.807 56 E CB 0.309 29.996 29.700 -0.021 0.000 0.761 56 E HN 0.320 nan 8.360 nan 0.000 0.454 57 Q N 0.665 120.414 119.800 -0.084 0.000 2.172 57 Q HA 0.035 4.375 4.340 -0.000 0.000 0.200 57 Q C 0.042 176.020 176.000 -0.037 0.000 0.964 57 Q CA 0.786 56.565 55.803 -0.040 0.000 0.855 57 Q CB 0.314 29.083 28.738 0.052 0.000 0.918 57 Q HN 0.084 nan 8.270 nan 0.000 0.444 58 S N -0.988 114.697 115.700 -0.026 0.000 2.557 58 S HA 0.443 4.913 4.470 -0.000 0.000 0.291 58 S C 0.023 174.545 174.600 -0.130 0.000 1.116 58 S CA -0.784 57.374 58.200 -0.069 0.000 0.992 58 S CB 0.948 64.113 63.200 -0.059 0.000 1.028 58 S HN 0.356 nan 8.310 nan 0.000 0.484 59 R N 2.416 122.735 120.500 -0.301 0.000 2.153 59 R HA 0.018 4.358 4.340 -0.000 0.000 0.218 59 R C 1.885 177.596 176.300 -0.982 0.000 1.072 59 R CA 0.941 56.591 56.100 -0.750 0.000 0.990 59 R CB -0.113 29.769 30.300 -0.696 0.000 0.889 59 R HN 0.711 nan 8.270 nan 0.000 0.452 60 Q N 0.099 119.600 119.800 -0.498 0.000 2.226 60 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 60 Q C 2.126 177.963 176.000 -0.271 0.000 0.975 60 Q CA 1.506 57.098 55.803 -0.351 0.000 0.866 60 Q CB -0.059 28.564 28.738 -0.191 0.000 0.915 60 Q HN 0.175 nan 8.270 nan 0.000 0.440 61 S N 0.614 116.201 115.700 -0.188 0.000 2.370 61 S HA -0.164 4.306 4.470 -0.000 0.000 0.226 61 S C 1.487 176.181 174.600 0.156 0.000 1.033 61 S CA 1.428 59.651 58.200 0.038 0.000 1.011 61 S CB -0.190 63.103 63.200 0.154 0.000 0.852 61 S HN 0.558 nan 8.310 nan 0.000 0.457 62 F N -0.019 119.969 119.950 0.065 0.000 2.797 62 F HA 0.554 5.081 4.527 -0.000 0.000 0.302 62 F C 1.199 176.918 175.800 -0.135 0.000 1.130 62 F CA 0.055 57.946 58.000 -0.183 0.000 1.387 62 F CB -0.638 38.151 39.000 -0.351 0.000 1.107 62 F HN 0.238 nan 8.300 nan 0.000 0.577 63 G N 1.580 110.265 108.800 -0.193 0.000 2.145 63 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.176 63 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.176 63 G C 0.682 175.509 174.900 -0.121 0.000 1.013 63 G CA 0.128 45.173 45.100 -0.093 0.000 0.689 63 G HN 0.569 nan 8.290 nan 0.000 0.506 64 I N 0.548 120.862 120.570 -0.427 0.000 2.916 64 I HA -0.063 4.107 4.170 -0.000 0.000 0.267 64 I C 1.711 177.774 176.117 -0.090 0.000 1.263 64 I CA 1.604 62.751 61.300 -0.256 0.000 1.471 64 I CB 0.053 37.701 38.000 -0.587 0.000 1.089 64 I HN 0.406 nan 8.210 nan 0.000 0.468 65 N N 0.133 118.777 118.700 -0.094 0.000 2.204 65 N HA -0.042 4.698 4.740 -0.000 0.000 0.219 65 N C 1.245 176.759 175.510 0.008 0.000 1.151 65 N CA 0.667 53.709 53.050 -0.012 0.000 0.867 65 N CB -0.468 37.998 38.487 -0.035 0.000 1.043 65 N HN 0.293 nan 8.380 nan 0.000 0.516 66 V N -1.542 118.372 119.914 -0.001 0.000 2.626 66 V HA -0.025 4.095 4.120 -0.000 0.000 0.252 66 V C 2.024 178.121 176.094 0.005 0.000 1.067 66 V CA 0.870 63.171 62.300 0.002 0.000 1.081 66 V CB -0.765 31.054 31.823 -0.006 0.000 0.686 66 V HN 0.137 nan 8.190 nan 0.000 0.468 67 L N 0.968 122.200 121.223 0.015 0.000 2.044 67 L HA 0.416 4.756 4.340 -0.000 0.000 0.205 67 L C 1.781 178.674 176.870 0.037 0.000 1.075 67 L CA 1.169 56.014 54.840 0.007 0.000 0.747 67 L CB -1.291 40.775 42.059 0.012 0.000 0.903 67 L HN 0.675 nan 8.230 nan 0.000 0.435 68 G N -0.179 108.670 108.800 0.082 0.000 2.642 68 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.231 68 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.231 68 G C -0.248 174.737 174.900 0.141 0.000 1.338 68 G CA -0.308 44.868 45.100 0.127 0.000 0.883 68 G HN 0.132 nan 8.290 nan 0.000 0.570 69 T N 0.742 115.405 114.554 0.182 0.000 2.829 69 T HA 0.548 4.898 4.350 -0.000 0.000 0.282 69 T C -0.018 174.815 174.700 0.221 0.000 0.990 69 T CA -0.030 62.169 62.100 0.166 0.000 1.028 69 T CB 1.620 70.567 68.868 0.131 0.000 0.951 69 T HN 1.058 nan 8.240 nan 0.000 0.460 70 L N 4.196 125.525 121.223 0.176 0.000 2.309 70 L HA 0.730 5.070 4.340 -0.000 0.000 0.282 70 L C -1.399 175.589 176.870 0.197 0.000 1.036 70 L CA -0.469 54.493 54.840 0.205 0.000 0.806 70 L CB 0.660 42.811 42.059 0.153 0.000 1.220 70 L HN 0.531 nan 8.230 nan 0.000 0.429 71 I N 5.503 126.237 120.570 0.275 0.000 2.447 71 I HA 0.482 4.652 4.170 -0.000 0.000 0.287 71 I C -0.850 175.479 176.117 0.353 0.000 1.023 71 I CA -0.343 61.148 61.300 0.319 0.000 1.083 71 I CB 2.039 40.261 38.000 0.370 0.000 1.245 71 I HN 0.260 nan 8.210 nan 0.000 0.434 72 V N 5.597 125.694 119.914 0.305 0.000 2.448 72 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 72 V C -0.300 175.998 176.094 0.339 0.000 1.025 72 V CA -0.650 61.801 62.300 0.251 0.000 0.859 72 V CB 1.854 33.769 31.823 0.152 0.000 0.988 72 V HN 0.742 nan 8.190 nan 0.000 0.431 73 E N 3.538 123.934 120.200 0.328 0.000 2.210 73 E HA 0.676 5.026 4.350 -0.000 0.000 0.266 73 E C -1.865 174.882 176.600 0.246 0.000 0.883 73 E CA -0.511 56.114 56.400 0.375 0.000 0.761 73 E CB 2.351 32.365 29.700 0.524 0.000 1.156 73 E HN 0.456 nan 8.360 nan 0.000 0.412 74 V N 3.911 123.965 119.914 0.233 0.000 2.459 74 V HA 0.331 4.451 4.120 -0.000 0.000 0.295 74 V C -0.346 175.854 176.094 0.176 0.000 1.029 74 V CA -0.669 61.736 62.300 0.174 0.000 0.874 74 V CB 1.562 33.466 31.823 0.135 0.000 0.985 74 V HN 0.725 nan 8.190 nan 0.000 0.438 75 E N 3.456 123.754 120.200 0.164 0.000 2.176 75 E HA 0.728 5.078 4.350 -0.000 0.000 0.267 75 E C -0.326 176.328 176.600 0.090 0.000 0.893 75 E CA -0.559 55.932 56.400 0.152 0.000 0.761 75 E CB 1.825 31.648 29.700 0.205 0.000 1.133 75 E HN 0.848 nan 8.360 nan 0.000 0.409 76 A N 3.643 126.508 122.820 0.076 0.000 2.257 76 A HA 0.191 4.511 4.320 -0.000 0.000 0.289 76 A C 0.862 178.459 177.584 0.021 0.000 1.095 76 A CA -0.411 51.650 52.037 0.039 0.000 0.836 76 A CB 0.519 19.549 19.000 0.051 0.000 1.111 76 A HN 0.858 nan 8.150 nan 0.000 0.497 77 E N 0.797 120.996 120.200 -0.003 0.000 2.265 77 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 77 E C 0.708 177.317 176.600 0.015 0.000 0.996 77 E CA 1.381 57.776 56.400 -0.010 0.000 0.832 77 E CB -0.177 29.512 29.700 -0.018 0.000 0.756 77 E HN 0.759 nan 8.360 nan 0.000 0.491 78 N N 0.111 118.826 118.700 0.026 0.000 2.313 78 N HA -0.017 4.723 4.740 -0.000 0.000 0.207 78 N C 0.209 175.745 175.510 0.043 0.000 1.141 78 N CA 0.029 53.098 53.050 0.032 0.000 0.830 78 N CB 0.050 38.556 38.487 0.030 0.000 1.008 78 N HN 0.019 nan 8.380 nan 0.000 0.481 79 R N -2.048 118.484 120.500 0.054 0.000 3.785 79 R HA -0.194 4.146 4.340 -0.000 0.000 0.476 79 R C -0.490 175.858 176.300 0.079 0.000 0.905 79 R CA 1.036 57.178 56.100 0.071 0.000 1.412 79 R CB -1.710 28.626 30.300 0.061 0.000 2.077 79 R HN 0.474 nan 8.270 nan 0.000 0.504 80 Q N 1.151 120.994 119.800 0.073 0.000 2.392 80 Q HA 0.200 4.540 4.340 -0.000 0.000 0.262 80 Q C 0.554 176.620 176.000 0.109 0.000 1.003 80 Q CA 1.003 56.856 55.803 0.084 0.000 0.888 80 Q CB 1.075 29.856 28.738 0.073 0.000 1.260 80 Q HN 0.268 nan 8.270 nan 0.000 0.435 81 T N -1.804 112.829 114.554 0.133 0.000 2.916 81 T HA 0.836 5.186 4.350 -0.000 0.000 0.292 81 T C -0.259 174.571 174.700 0.216 0.000 1.064 81 T CA -0.734 61.470 62.100 0.175 0.000 1.011 81 T CB 2.022 71.005 68.868 0.192 0.000 1.152 81 T HN 0.624 nan 8.240 nan 0.000 0.510 82 G N 0.365 109.321 108.800 0.260 0.000 2.659 82 G HA2 0.764 4.723 3.960 -0.000 0.000 0.296 82 G HA3 0.764 4.723 3.960 -0.000 0.000 0.296 82 G C -1.495 173.647 174.900 0.403 0.000 1.369 82 G CA -1.092 44.185 45.100 0.296 0.000 0.937 82 G HN 1.141 nan 8.290 nan 0.000 0.485 83 F N -0.596 119.483 119.950 0.214 0.000 2.779 83 F HA 0.920 5.447 4.527 0.000 0.000 0.316 83 F C -0.587 175.327 175.800 0.191 0.000 1.164 83 F CA -0.971 57.147 58.000 0.196 0.000 0.924 83 F CB 1.402 40.516 39.000 0.191 0.000 1.348 83 F HN 1.153 nan 8.300 nan 0.000 0.467 84 A N 0.764 123.587 122.820 0.005 0.000 2.586 84 A HA 0.805 5.125 4.320 -0.000 0.000 0.290 84 A C -1.628 175.935 177.584 -0.035 0.000 1.086 84 A CA -0.242 51.630 52.037 -0.276 0.000 0.665 84 A CB 1.243 19.949 19.000 -0.490 0.000 1.279 84 A HN 2.170 nan 8.150 nan 0.000 0.423 85 V N -2.022 117.757 119.914 -0.224 0.000 3.040 85 V HA 1.018 5.138 4.120 -0.000 0.000 0.312 85 V C -0.245 175.692 176.094 -0.261 0.000 1.115 85 V CA 0.115 62.332 62.300 -0.140 0.000 0.998 85 V CB 1.277 33.015 31.823 -0.141 0.000 1.042 85 V HN 1.957 nan 8.190 nan 0.000 0.433 86 S N 0.772 116.421 115.700 -0.085 0.000 2.724 86 S HA 0.647 5.116 4.470 -0.000 0.000 0.278 86 S C -0.788 173.895 174.600 0.138 0.000 1.190 86 S CA -0.042 58.186 58.200 0.046 0.000 0.860 86 S CB 1.843 65.111 63.200 0.112 0.000 1.206 86 S HN 1.112 nan 8.310 nan 0.000 0.507 87 T N 1.831 116.542 114.554 0.261 0.000 2.753 87 T HA 0.743 5.093 4.350 -0.000 0.000 0.297 87 T C 0.438 175.186 174.700 0.081 0.000 0.981 87 T CA 0.289 62.494 62.100 0.175 0.000 0.956 87 T CB 0.937 69.930 68.868 0.209 0.000 0.936 87 T HN 0.980 nan 8.240 nan 0.000 0.463 88 A N 2.417 125.282 122.820 0.076 0.000 2.018 88 A HA 0.647 4.967 4.320 -0.000 0.000 0.165 88 A C 1.238 178.840 177.584 0.030 0.000 1.969 88 A CA 0.645 52.709 52.037 0.045 0.000 1.528 88 A CB -0.594 18.446 19.000 0.067 0.000 1.630 88 A HN 1.517 nan 8.150 nan 0.000 0.325 89 G N 0.387 109.228 108.800 0.068 0.000 2.566 89 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.280 89 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.280 89 G C 0.779 175.594 174.900 -0.141 0.000 1.225 89 G CA 1.215 46.315 45.100 -0.001 0.000 0.966 89 G HN 0.872 nan 8.290 nan 0.000 0.560 90 E N -0.298 119.543 120.200 -0.598 0.000 2.085 90 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 90 E C 2.857 179.469 176.600 0.020 0.000 0.994 90 E CA 1.779 57.877 56.400 -0.502 0.000 0.801 90 E CB -0.196 29.066 29.700 -0.730 0.000 0.743 90 E HN 0.558 nan 8.360 nan 0.000 0.453 91 M N -0.287 119.304 119.600 -0.016 0.000 2.159 91 M HA -0.095 4.385 4.480 -0.000 0.000 0.263 91 M C 2.367 178.741 176.300 0.123 0.000 1.063 91 M CA 1.458 56.790 55.300 0.054 0.000 1.110 91 M CB -0.324 32.260 32.600 -0.026 0.000 1.374 91 M HN 0.255 nan 8.290 nan 0.000 0.411 92 G N -0.399 108.459 108.800 0.096 0.000 2.422 92 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 92 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 92 G C 1.486 176.478 174.900 0.154 0.000 1.146 92 G CA 0.952 46.124 45.100 0.120 0.000 0.769 92 G HN 0.470 nan 8.290 nan 0.000 0.547 93 C N -0.316 119.109 119.300 0.208 0.000 2.440 93 C HA 0.049 4.509 4.460 -0.000 0.000 0.278 93 C C 2.389 177.487 174.990 0.179 0.000 1.295 93 C CA 0.581 59.754 59.018 0.258 0.000 1.738 93 C CB -1.202 26.787 27.740 0.415 0.000 1.987 93 C HN 0.491 nan 8.230 nan 0.000 0.492 94 F N 1.705 121.605 119.950 -0.083 0.000 2.075 94 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 94 F C 2.150 177.802 175.800 -0.248 0.000 1.113 94 F CA 1.744 59.398 58.000 -0.577 0.000 1.218 94 F CB -0.360 38.300 39.000 -0.566 0.000 0.984 94 F HN 0.132 nan 8.300 nan 0.000 0.472 95 I N -0.454 120.245 120.570 0.216 0.000 2.163 95 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 95 I C 2.241 178.384 176.117 0.043 0.000 1.085 95 I CA 1.353 62.778 61.300 0.207 0.000 1.347 95 I CB -0.659 37.491 38.000 0.250 0.000 1.044 95 I HN 0.049 nan 8.210 nan 0.000 0.408 96 V N 0.415 120.333 119.914 0.006 0.000 2.307 96 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 96 V C 2.394 178.391 176.094 -0.162 0.000 1.045 96 V CA 1.727 64.002 62.300 -0.042 0.000 1.024 96 V CB -0.568 31.255 31.823 -0.000 0.000 0.651 96 V HN 0.399 nan 8.190 nan 0.000 0.449 97 E N -0.095 119.991 120.200 -0.190 0.000 2.216 97 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 97 E C 1.738 178.094 176.600 -0.407 0.000 0.988 97 E CA 0.627 56.862 56.400 -0.275 0.000 0.834 97 E CB 0.002 29.675 29.700 -0.045 0.000 0.772 97 E HN 0.444 nan 8.360 nan 0.000 0.479 98 K N -0.796 119.310 120.400 -0.490 0.000 2.358 98 K HA 0.138 4.457 4.320 -0.000 0.000 0.200 98 K C 1.079 177.504 176.600 -0.292 0.000 1.030 98 K CA 0.213 56.174 56.287 -0.544 0.000 1.097 98 K CB 0.884 32.704 32.500 -1.134 0.000 0.862 98 K HN 0.317 nan 8.250 nan 0.000 0.534 99 H N -0.881 118.018 119.070 -0.286 0.000 1.985 99 H HA 0.223 4.779 4.556 -0.000 0.000 0.159 99 H C 1.507 176.770 175.328 -0.107 0.000 1.010 99 H CA -0.038 55.938 56.048 -0.120 0.000 1.075 99 H CB 0.407 30.209 29.762 0.067 0.000 0.963 99 H HN -0.140 nan 8.280 nan 0.000 0.330 100 L N 2.584 123.775 121.223 -0.053 0.000 2.191 100 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 100 L C 2.248 179.060 176.870 -0.096 0.000 1.103 100 L CA 1.121 55.945 54.840 -0.027 0.000 0.769 100 L CB -0.627 41.435 42.059 0.005 0.000 0.908 100 L HN 0.522 nan 8.230 nan 0.000 0.438 101 N N 2.302 120.877 118.700 -0.210 0.000 2.192 101 N HA -0.289 4.451 4.740 -0.000 0.000 0.188 101 N C 1.803 177.169 175.510 -0.241 0.000 1.013 101 N CA 1.929 54.829 53.050 -0.250 0.000 0.863 101 N CB -0.597 37.566 38.487 -0.540 0.000 0.990 101 N HN 0.545 nan 8.380 nan 0.000 0.430 102 R N -0.306 119.960 120.500 -0.390 0.000 2.152 102 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 102 R C 1.066 177.089 176.300 -0.462 0.000 1.117 102 R CA 1.245 57.068 56.100 -0.463 0.000 0.981 102 R CB -0.638 29.296 30.300 -0.609 0.000 0.870 102 R HN 0.187 nan 8.270 nan 0.000 0.451 103 F N 0.585 120.505 119.950 -0.051 0.000 2.698 103 F HA 0.290 4.817 4.527 0.000 0.000 0.295 103 F C 1.885 177.654 175.800 -0.050 0.000 1.124 103 F CA -0.099 57.871 58.000 -0.051 0.000 1.426 103 F CB -0.003 38.955 39.000 -0.070 0.000 1.120 103 F HN -0.101 nan 8.300 nan 0.000 0.583 104 I N -0.471 120.140 120.570 0.068 0.000 2.499 104 I HA -0.035 4.134 4.170 -0.000 0.000 0.243 104 I C 0.597 176.718 176.117 0.007 0.000 1.085 104 I CA 0.339 61.661 61.300 0.037 0.000 1.422 104 I CB -0.332 37.686 38.000 0.030 0.000 1.165 104 I HN -0.127 nan 8.210 nan 0.000 0.440 105 E N 1.415 121.611 120.200 -0.006 0.000 2.415 105 E HA 0.230 4.580 4.350 -0.000 0.000 0.263 105 E C 0.788 177.373 176.600 -0.025 0.000 0.995 105 E CA 0.724 57.118 56.400 -0.010 0.000 0.915 105 E CB 0.451 30.159 29.700 0.013 0.000 0.951 105 E HN 0.519 nan 8.360 nan 0.000 0.449 106 G N 2.697 111.476 108.800 -0.035 0.000 2.232 106 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.226 106 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.226 106 G C 0.234 175.117 174.900 -0.029 0.000 0.996 106 G CA -0.362 44.718 45.100 -0.033 0.000 0.626 106 G HN 0.339 nan 8.290 nan 0.000 0.509 107 K N 0.402 120.786 120.400 -0.028 0.000 2.126 107 K HA 0.497 4.817 4.320 -0.000 0.000 0.257 107 K C 0.774 177.343 176.600 -0.053 0.000 1.007 107 K CA -0.221 56.043 56.287 -0.038 0.000 0.928 107 K CB 1.239 33.716 32.500 -0.039 0.000 1.013 107 K HN 0.392 nan 8.250 nan 0.000 0.473 108 C N 1.549 120.807 119.300 -0.070 0.000 2.652 108 C HA 0.056 4.516 4.460 -0.000 0.000 0.412 108 C C 2.347 177.265 174.990 -0.121 0.000 1.294 108 C CA -0.500 58.471 59.018 -0.078 0.000 2.127 108 C CB -0.328 27.360 27.740 -0.086 0.000 2.691 108 C HN 0.631 nan 8.230 nan 0.000 0.615 109 V N 3.285 123.143 119.914 -0.094 0.000 2.867 109 V HA -0.054 4.066 4.120 -0.000 0.000 0.260 109 V C 1.823 177.685 176.094 -0.387 0.000 1.099 109 V CA 2.308 64.538 62.300 -0.116 0.000 1.122 109 V CB -1.357 30.492 31.823 0.043 0.000 0.708 109 V HN 1.033 nan 8.190 nan 0.000 0.490 110 S N -0.976 114.433 115.700 -0.485 0.000 2.575 110 S HA 0.064 4.534 4.470 -0.000 0.000 0.215 110 S C 0.859 175.099 174.600 -0.599 0.000 0.966 110 S CA 0.262 57.920 58.200 -0.903 0.000 0.911 110 S CB -0.364 62.458 63.200 -0.631 0.000 0.780 110 S HN 0.557 nan 8.310 nan 0.000 0.514 111 D N 1.970 122.146 120.400 -0.373 0.000 2.652 111 D HA 0.279 4.919 4.640 -0.000 0.000 0.247 111 D C 1.194 177.333 176.300 -0.267 0.000 1.232 111 D CA -0.038 53.809 54.000 -0.254 0.000 0.863 111 D CB -0.263 40.448 40.800 -0.149 0.000 1.023 111 D HN 0.475 nan 8.370 nan 0.000 0.474 112 I N 0.227 120.541 120.570 -0.427 0.000 2.127 112 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 112 I C 2.238 178.232 176.117 -0.206 0.000 1.075 112 I CA 1.180 62.221 61.300 -0.431 0.000 1.334 112 I CB -0.104 37.357 38.000 -0.898 0.000 1.040 112 I HN -0.031 nan 8.210 nan 0.000 0.405 113 K N 0.268 120.575 120.400 -0.155 0.000 2.147 113 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 113 K C 2.053 178.666 176.600 0.022 0.000 1.049 113 K CA 1.084 57.369 56.287 -0.004 0.000 0.936 113 K CB -0.229 32.279 32.500 0.013 0.000 0.722 113 K HN 0.155 nan 8.250 nan 0.000 0.446 114 L N 1.503 122.702 121.223 -0.039 0.000 2.027 114 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 114 L C 1.887 178.738 176.870 -0.032 0.000 1.074 114 L CA 1.538 56.357 54.840 -0.034 0.000 0.745 114 L CB -0.270 41.759 42.059 -0.050 0.000 0.898 114 L HN 0.095 nan 8.230 nan 0.000 0.433 115 I N -0.941 119.612 120.570 -0.029 0.000 2.286 115 I HA -0.328 3.842 4.170 -0.000 0.000 0.248 115 I C 2.516 178.621 176.117 -0.021 0.000 1.115 115 I CA 1.468 62.760 61.300 -0.013 0.000 1.392 115 I CB -0.498 37.501 38.000 -0.002 0.000 1.065 115 I HN 0.451 nan 8.210 nan 0.000 0.418 116 H N 0.926 119.952 119.070 -0.074 0.000 2.319 116 H HA -0.258 4.298 4.556 -0.000 0.000 0.299 116 H C 1.872 177.148 175.328 -0.087 0.000 1.092 116 H CA 2.373 58.389 56.048 -0.053 0.000 1.302 116 H CB -0.206 29.556 29.762 -0.000 0.000 1.373 116 H HN 0.292 nan 8.280 nan 0.000 0.497 117 D N -0.683 119.666 120.400 -0.086 0.000 2.144 117 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 117 D C 2.088 178.236 176.300 -0.253 0.000 0.984 117 D CA 1.243 55.147 54.000 -0.161 0.000 0.834 117 D CB 0.006 40.767 40.800 -0.064 0.000 0.955 117 D HN 0.556 nan 8.370 nan 0.000 0.465 118 Q N -0.736 118.891 119.800 -0.288 0.000 2.119 118 Q HA -0.096 4.244 4.340 -0.000 0.000 0.201 118 Q C 2.311 177.848 176.000 -0.771 0.000 0.972 118 Q CA 0.877 56.367 55.803 -0.521 0.000 0.847 118 Q CB -0.069 28.353 28.738 -0.527 0.000 0.903 118 Q HN 0.444 nan 8.270 nan 0.000 0.433 119 M N 0.287 119.558 119.600 -0.549 0.000 2.086 119 M HA -0.168 4.311 4.480 -0.000 0.000 0.261 119 M C 2.175 178.237 176.300 -0.398 0.000 1.067 119 M CA 1.390 56.415 55.300 -0.458 0.000 1.116 119 M CB -0.311 32.142 32.600 -0.246 0.000 1.348 119 M HN 0.229 nan 8.290 nan 0.000 0.407 120 L N -0.466 120.529 121.223 -0.381 0.000 2.017 120 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 120 L C 2.702 179.432 176.870 -0.233 0.000 1.073 120 L CA 1.486 56.143 54.840 -0.304 0.000 0.745 120 L CB -1.248 40.621 42.059 -0.316 0.000 0.894 120 L HN 0.407 nan 8.230 nan 0.000 0.432 121 G N -0.768 107.891 108.800 -0.235 0.000 2.408 121 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 121 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 121 G C 1.707 176.549 174.900 -0.096 0.000 1.150 121 G CA 0.712 45.721 45.100 -0.151 0.000 0.776 121 G HN 0.467 nan 8.290 nan 0.000 0.542 122 A N 0.508 123.216 122.820 -0.186 0.000 2.014 122 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 122 A C 2.438 180.158 177.584 0.226 0.000 1.163 122 A CA 2.242 54.300 52.037 0.034 0.000 0.652 122 A CB -0.479 18.458 19.000 -0.106 0.000 0.808 122 A HN 0.498 nan 8.150 nan 0.000 0.449 123 T N -4.013 110.499 114.554 -0.070 0.000 3.069 123 T HA 0.181 4.531 4.350 -0.000 0.000 0.252 123 T C 1.583 176.029 174.700 -0.422 0.000 1.053 123 T CA 0.629 62.509 62.100 -0.367 0.000 0.964 123 T CB -0.272 68.225 68.868 -0.618 0.000 1.005 123 T HN 0.294 nan 8.240 nan 0.000 0.532 124 M N 1.616 121.134 119.600 -0.137 0.000 2.143 124 M HA -0.167 4.313 4.480 -0.000 0.000 0.258 124 M C 1.973 178.262 176.300 -0.018 0.000 1.071 124 M CA 1.978 57.230 55.300 -0.079 0.000 1.088 124 M CB -0.345 32.254 32.600 -0.002 0.000 1.360 124 M HN 0.627 nan 8.290 nan 0.000 0.404 125 Y N -0.656 119.656 120.300 0.019 0.000 2.571 125 Y HA -0.144 4.406 4.550 -0.000 0.000 0.294 125 Y C 1.210 177.207 175.900 0.160 0.000 1.141 125 Y CA 0.962 59.115 58.100 0.088 0.000 1.308 125 Y CB -0.966 37.568 38.460 0.123 0.000 1.002 125 Y HN 0.514 nan 8.280 nan 0.000 0.551 126 Y N -1.368 118.627 120.300 -0.510 0.000 2.666 126 Y HA 0.384 4.934 4.550 -0.000 0.000 0.260 126 Y C 1.580 177.351 175.900 -0.216 0.000 1.089 126 Y CA -0.275 57.599 58.100 -0.377 0.000 1.246 126 Y CB -0.542 37.577 38.460 -0.569 0.000 1.353 126 Y HN 0.073 nan 8.280 nan 0.000 0.558 127 S N -0.020 115.412 115.700 -0.446 0.000 2.470 127 S HA 0.224 4.694 4.470 -0.000 0.000 0.225 127 S C 1.914 176.432 174.600 -0.137 0.000 1.006 127 S CA 0.640 58.644 58.200 -0.328 0.000 0.934 127 S CB -0.742 62.253 63.200 -0.342 0.000 0.778 127 S HN 1.243 nan 8.310 nan 0.000 0.517 128 G N 1.830 110.574 108.800 -0.092 0.000 2.187 128 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.261 128 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.261 128 G C 0.630 175.507 174.900 -0.038 0.000 1.000 128 G CA 0.963 46.034 45.100 -0.048 0.000 0.718 128 G HN 1.926 nan 8.290 nan 0.000 0.519 129 S N -4.307 111.366 115.700 -0.045 0.000 3.257 129 S HA 0.139 4.609 4.470 -0.000 0.000 0.300 129 S C 1.673 176.285 174.600 0.020 0.000 1.275 129 S CA 1.893 60.088 58.200 -0.008 0.000 1.023 129 S CB -1.549 61.662 63.200 0.019 0.000 1.180 129 S HN 2.806 nan 8.310 nan 0.000 0.660 130 G N -1.508 107.290 108.800 -0.004 0.000 2.451 130 G HA2 0.739 4.699 3.960 -0.000 0.000 0.292 130 G HA3 0.739 4.699 3.960 -0.000 0.000 0.292 130 G C 0.284 175.172 174.900 -0.021 0.000 1.427 130 G CA 0.794 45.904 45.100 0.018 0.000 0.792 130 G HN 2.201 nan 8.290 nan 0.000 0.498 131 G N -0.834 107.954 108.800 -0.021 0.000 2.553 131 G HA2 0.106 4.066 3.960 -0.000 0.000 0.242 131 G HA3 0.106 4.066 3.960 -0.000 0.000 0.242 131 G C 1.167 176.019 174.900 -0.081 0.000 1.277 131 G CA 0.486 45.533 45.100 -0.089 0.000 0.910 131 G HN 2.131 nan 8.290 nan 0.000 0.576 132 L N 0.323 121.492 121.223 -0.090 0.000 2.040 132 L HA -0.215 4.125 4.340 -0.000 0.000 0.228 132 L C 3.132 179.995 176.870 -0.012 0.000 1.092 132 L CA 3.634 58.442 54.840 -0.053 0.000 0.805 132 L CB -1.028 41.009 42.059 -0.037 0.000 0.905 132 L HN 1.008 nan 8.230 nan 0.000 0.443 133 V N -1.099 118.807 119.914 -0.013 0.000 2.407 133 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 133 V C 2.440 178.517 176.094 -0.029 0.000 1.055 133 V CA 1.995 64.281 62.300 -0.023 0.000 1.049 133 V CB -0.659 31.093 31.823 -0.118 0.000 0.662 133 V HN 0.586 nan 8.190 nan 0.000 0.455 134 M N 0.863 120.454 119.600 -0.014 0.000 2.254 134 M HA -0.029 4.451 4.480 -0.000 0.000 0.265 134 M C 1.762 178.119 176.300 0.094 0.000 1.066 134 M CA 1.440 56.760 55.300 0.034 0.000 1.123 134 M CB -0.861 31.780 32.600 0.069 0.000 1.388 134 M HN 0.308 nan 8.290 nan 0.000 0.425 135 N N -0.678 118.076 118.700 0.090 0.000 2.166 135 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 135 N C 1.539 177.122 175.510 0.122 0.000 1.019 135 N CA 1.994 55.138 53.050 0.155 0.000 0.856 135 N CB -0.846 37.683 38.487 0.070 0.000 0.993 135 N HN 0.397 nan 8.380 nan 0.000 0.426 136 T N 1.428 116.029 114.554 0.077 0.000 2.737 136 T HA 0.040 4.390 4.350 -0.000 0.000 0.265 136 T C 2.076 176.814 174.700 0.063 0.000 1.038 136 T CA 0.659 62.802 62.100 0.072 0.000 1.144 136 T CB -0.212 68.698 68.868 0.070 0.000 0.866 136 T HN 0.168 nan 8.240 nan 0.000 0.434 137 I N 1.303 121.901 120.570 0.047 0.000 2.226 137 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 137 I C 2.664 178.842 176.117 0.102 0.000 1.100 137 I CA 0.980 62.307 61.300 0.045 0.000 1.374 137 I CB -0.381 37.617 38.000 -0.003 0.000 1.057 137 I HN 0.190 nan 8.210 nan 0.000 0.413 138 S N -0.195 115.576 115.700 0.118 0.000 2.368 138 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 138 S C 2.168 176.796 174.600 0.047 0.000 1.030 138 S CA 1.383 59.655 58.200 0.120 0.000 0.999 138 S CB -0.640 62.645 63.200 0.141 0.000 0.844 138 S HN 0.581 nan 8.310 nan 0.000 0.459 139 C N 1.461 120.780 119.300 0.032 0.000 2.429 139 C HA -0.028 4.432 4.460 -0.000 0.000 0.277 139 C C 2.623 177.617 174.990 0.005 0.000 1.262 139 C CA 0.743 59.743 59.018 -0.031 0.000 1.733 139 C CB -1.300 26.448 27.740 0.014 0.000 2.010 139 C HN 0.408 nan 8.230 nan 0.000 0.483 140 V N 0.729 120.676 119.914 0.055 0.000 2.295 140 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 140 V C 2.183 178.335 176.094 0.095 0.000 1.049 140 V CA 2.616 64.960 62.300 0.074 0.000 1.024 140 V CB -0.877 30.988 31.823 0.069 0.000 0.648 140 V HN 0.602 nan 8.190 nan 0.000 0.447 141 D N -0.037 120.441 120.400 0.130 0.000 2.123 141 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 141 D C 2.035 178.500 176.300 0.275 0.000 0.992 141 D CA 1.539 55.653 54.000 0.191 0.000 0.833 141 D CB -0.153 40.787 40.800 0.233 0.000 0.954 141 D HN 0.386 nan 8.370 nan 0.000 0.455 142 L N -0.056 121.270 121.223 0.171 0.000 2.056 142 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 142 L C 2.636 179.667 176.870 0.268 0.000 1.078 142 L CA 1.045 55.991 54.840 0.176 0.000 0.749 142 L CB -0.563 41.271 42.059 -0.374 0.000 0.901 142 L HN 0.092 nan 8.230 nan 0.000 0.433 143 A N 0.153 123.044 122.820 0.119 0.000 1.940 143 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 143 A C 2.263 179.960 177.584 0.190 0.000 1.176 143 A CA 1.470 53.599 52.037 0.153 0.000 0.631 143 A CB -0.659 18.426 19.000 0.142 0.000 0.814 143 A HN 0.361 nan 8.150 nan 0.000 0.446 144 L N -2.840 118.469 121.223 0.143 0.000 2.056 144 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 144 L C 2.608 179.507 176.870 0.049 0.000 1.078 144 L CA 1.311 56.174 54.840 0.040 0.000 0.749 144 L CB -0.506 41.500 42.059 -0.088 0.000 0.901 144 L HN 0.604 nan 8.230 nan 0.000 0.433 145 W N 0.637 122.036 121.300 0.165 0.000 2.358 145 W HA -0.229 4.431 4.660 0.000 0.000 0.303 145 W C 2.401 178.939 176.519 0.032 0.000 1.208 145 W CA 1.403 58.833 57.345 0.141 0.000 1.274 145 W CB -0.292 29.265 29.460 0.162 0.000 1.138 145 W HN 0.229 nan 8.180 nan 0.000 0.515 146 D N 0.141 120.742 120.400 0.335 0.000 2.104 146 D HA -0.227 4.413 4.640 -0.000 0.000 0.194 146 D C 2.034 178.413 176.300 0.130 0.000 0.994 146 D CA 1.587 55.688 54.000 0.168 0.000 0.830 146 D CB -0.409 40.587 40.800 0.328 0.000 0.959 146 D HN -0.005 nan 8.370 nan 0.000 0.452 147 L N -0.387 120.941 121.223 0.175 0.000 2.017 147 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 147 L C 2.046 179.015 176.870 0.164 0.000 1.073 147 L CA 1.604 56.537 54.840 0.156 0.000 0.745 147 L CB -1.072 41.074 42.059 0.146 0.000 0.894 147 L HN 0.103 nan 8.230 nan 0.000 0.432 148 F N 0.641 120.577 119.950 -0.022 0.000 2.126 148 F HA -0.039 4.487 4.527 -0.000 0.000 0.299 148 F C 2.202 177.989 175.800 -0.022 0.000 1.096 148 F CA 1.445 59.414 58.000 -0.052 0.000 1.255 148 F CB -1.122 37.794 39.000 -0.140 0.000 0.997 148 F HN 0.151 nan 8.300 nan 0.000 0.479 149 G N 0.452 109.206 108.800 -0.076 0.000 2.402 149 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 149 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 149 G C 1.801 176.614 174.900 -0.146 0.000 1.162 149 G CA 0.568 45.542 45.100 -0.210 0.000 0.777 149 G HN 0.210 nan 8.290 nan 0.000 0.539 150 K N 0.437 120.807 120.400 -0.050 0.000 2.057 150 K HA -0.006 4.314 4.320 -0.000 0.000 0.207 150 K C 2.584 179.174 176.600 -0.016 0.000 1.049 150 K CA 0.742 57.024 56.287 -0.008 0.000 0.931 150 K CB -0.889 31.645 32.500 0.056 0.000 0.714 150 K HN 0.285 nan 8.250 nan 0.000 0.440 151 V N 1.268 121.177 119.914 -0.008 0.000 2.307 151 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 151 V C 2.502 178.560 176.094 -0.060 0.000 1.045 151 V CA 1.337 63.637 62.300 -0.001 0.000 1.024 151 V CB -0.321 31.540 31.823 0.064 0.000 0.651 151 V HN -0.026 nan 8.190 nan 0.000 0.449 152 V N 0.074 119.887 119.914 -0.169 0.000 2.515 152 V HA 0.103 4.222 4.120 -0.000 0.000 0.250 152 V C 1.713 177.720 176.094 -0.145 0.000 1.058 152 V CA 1.578 63.751 62.300 -0.212 0.000 1.064 152 V CB -0.807 30.756 31.823 -0.435 0.000 0.675 152 V HN 0.825 nan 8.190 nan 0.000 0.461 153 G N 0.131 108.852 108.800 -0.131 0.000 2.207 153 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 153 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 153 G C -0.395 174.441 174.900 -0.106 0.000 1.053 153 G CA 0.110 45.157 45.100 -0.088 0.000 0.764 153 G HN 0.397 nan 8.290 nan 0.000 0.495 154 L N -0.766 120.367 121.223 -0.149 0.000 2.393 154 L HA 0.551 4.891 4.340 -0.000 0.000 0.260 154 L C -2.423 174.341 176.870 -0.176 0.000 1.002 154 L CA -2.588 52.154 54.840 -0.164 0.000 0.818 154 L CB 2.799 44.740 42.059 -0.197 0.000 1.369 154 L HN -0.115 nan 8.230 nan 0.000 0.412 155 P HA 0.089 nan 4.420 nan 0.000 0.274 155 P C 0.770 177.960 177.300 -0.184 0.000 1.231 155 P CA -0.387 62.651 63.100 -0.103 0.000 0.790 155 P CB 0.978 32.701 31.700 0.037 0.000 0.951 156 V N 2.192 121.944 119.914 -0.271 0.000 2.392 156 V HA -0.279 3.840 4.120 -0.000 0.000 0.249 156 V C 2.058 178.134 176.094 -0.030 0.000 1.059 156 V CA 2.181 64.315 62.300 -0.276 0.000 1.051 156 V CB -1.648 29.744 31.823 -0.718 0.000 0.658 156 V HN 0.662 nan 8.190 nan 0.000 0.455 157 Y N 1.004 121.419 120.300 0.191 0.000 2.333 157 Y HA -0.130 4.420 4.550 -0.000 0.000 0.290 157 Y C 2.161 178.051 175.900 -0.017 0.000 1.144 157 Y CA 1.386 59.508 58.100 0.036 0.000 1.228 157 Y CB -0.565 37.875 38.460 -0.033 0.000 0.985 157 Y HN 0.139 nan 8.280 nan 0.000 0.542 158 K N 0.593 120.620 120.400 -0.622 0.000 2.137 158 K HA 0.062 4.382 4.320 -0.000 0.000 0.202 158 K C 1.993 178.475 176.600 -0.197 0.000 1.052 158 K CA 1.103 57.101 56.287 -0.482 0.000 0.961 158 K CB -0.150 32.010 32.500 -0.568 0.000 0.741 158 K HN 0.369 nan 8.250 nan 0.000 0.452 159 L N 1.111 122.242 121.223 -0.155 0.000 2.131 159 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 159 L C 2.126 179.006 176.870 0.017 0.000 1.092 159 L CA 0.972 55.785 54.840 -0.044 0.000 0.759 159 L CB -0.347 41.721 42.059 0.015 0.000 0.903 159 L HN 0.169 nan 8.230 nan 0.000 0.435 160 L N -0.764 120.443 121.223 -0.026 0.000 2.376 160 L HA 0.016 4.356 4.340 -0.000 0.000 0.219 160 L C 1.424 178.311 176.870 0.029 0.000 1.133 160 L CA 0.893 55.727 54.840 -0.010 0.000 0.816 160 L CB -0.297 41.725 42.059 -0.062 0.000 0.933 160 L HN 0.520 nan 8.230 nan 0.000 0.449 161 G N -1.228 107.583 108.800 0.018 0.000 2.321 161 G HA2 0.120 4.080 3.960 -0.000 0.000 0.174 161 G HA3 0.120 4.080 3.960 -0.000 0.000 0.174 161 G C 0.466 175.389 174.900 0.039 0.000 1.008 161 G CA -0.366 44.753 45.100 0.031 0.000 0.739 161 G HN 0.668 nan 8.290 nan 0.000 0.502 162 G N -0.716 108.114 108.800 0.049 0.000 2.730 162 G HA2 0.458 4.418 3.960 -0.000 0.000 0.686 162 G HA3 0.458 4.418 3.960 -0.000 0.000 0.686 162 G C 0.294 175.296 174.900 0.171 0.000 1.343 162 G CA 0.699 45.871 45.100 0.120 0.000 0.826 162 G HN 2.073 nan 8.290 nan 0.000 0.582 163 A N -0.487 122.465 122.820 0.220 0.000 2.407 163 A HA 0.719 5.039 4.320 -0.000 0.000 0.248 163 A C 1.599 179.180 177.584 -0.005 0.000 1.082 163 A CA 0.640 52.689 52.037 0.021 0.000 0.785 163 A CB 0.946 19.857 19.000 -0.148 0.000 1.020 163 A HN 2.340 nan 8.150 nan 0.000 0.489 164 V N -0.612 119.279 119.914 -0.038 0.000 3.427 164 V HA 0.408 4.528 4.120 -0.000 0.000 0.305 164 V C 0.284 176.351 176.094 -0.044 0.000 1.412 164 V CA 0.266 62.554 62.300 -0.020 0.000 1.086 164 V CB -1.642 30.185 31.823 0.006 0.000 0.964 164 V HN 0.963 nan 8.190 nan 0.000 0.439 165 R N -1.878 118.569 120.500 -0.089 0.000 2.680 165 R HA 0.505 4.845 4.340 -0.000 0.000 0.269 165 R C -0.969 175.226 176.300 -0.176 0.000 1.026 165 R CA -0.607 55.429 56.100 -0.107 0.000 0.889 165 R CB 1.094 31.331 30.300 -0.104 0.000 1.241 165 R HN -0.055 nan 8.270 nan 0.000 0.463 166 D N 0.784 121.075 120.400 -0.182 0.000 2.347 166 D HA -0.016 4.624 4.640 -0.000 0.000 0.213 166 D C -0.352 175.669 176.300 -0.466 0.000 0.985 166 D CA 1.137 54.947 54.000 -0.316 0.000 0.879 166 D CB 0.490 41.166 40.800 -0.206 0.000 0.919 166 D HN 0.619 nan 8.370 nan 0.000 0.526 167 E N -0.477 119.552 120.200 -0.285 0.000 2.388 167 E HA 0.393 4.742 4.350 -0.000 0.000 0.280 167 E C -1.140 175.342 176.600 -0.197 0.000 1.019 167 E CA -0.724 55.533 56.400 -0.238 0.000 0.806 167 E CB 1.167 30.797 29.700 -0.118 0.000 1.246 167 E HN -0.169 nan 8.360 nan 0.000 0.443 168 I N 2.468 122.910 120.570 -0.214 0.000 2.331 168 I HA 0.151 4.321 4.170 -0.000 0.000 0.292 168 I C -0.010 175.914 176.117 -0.322 0.000 0.998 168 I CA -0.662 60.440 61.300 -0.331 0.000 1.267 168 I CB 1.334 39.035 38.000 -0.499 0.000 1.386 168 I HN 0.495 nan 8.210 nan 0.000 0.476 169 Q N 6.151 125.777 119.800 -0.289 0.000 2.256 169 Q HA 0.605 4.945 4.340 -0.000 0.000 0.257 169 Q C -1.550 174.334 176.000 -0.193 0.000 0.936 169 Q CA -0.558 55.171 55.803 -0.123 0.000 0.903 169 Q CB 1.816 30.534 28.738 -0.033 0.000 1.263 169 Q HN 0.405 nan 8.270 nan 0.000 0.440 170 F N 1.354 121.387 119.950 0.138 0.000 2.541 170 F HA 0.521 5.048 4.527 -0.000 0.000 0.331 170 F C -0.449 175.588 175.800 0.395 0.000 1.057 170 F CA -1.164 57.005 58.000 0.281 0.000 0.975 170 F CB 1.293 40.505 39.000 0.353 0.000 1.246 170 F HN 0.616 nan 8.300 nan 0.000 0.484 171 Y N 0.324 120.901 120.300 0.460 0.000 2.509 171 Y HA 0.897 5.447 4.550 0.000 0.000 0.341 171 Y C -1.073 174.838 175.900 0.019 0.000 1.038 171 Y CA -2.035 56.163 58.100 0.164 0.000 1.089 171 Y CB 0.982 39.482 38.460 0.066 0.000 1.241 171 Y HN 0.695 nan 8.280 nan 0.000 0.468 172 A N 1.650 124.369 122.820 -0.168 0.000 2.330 172 A HA 0.708 5.028 4.320 -0.000 0.000 0.327 172 A C -0.823 176.671 177.584 -0.150 0.000 1.155 172 A CA -0.804 50.941 52.037 -0.487 0.000 0.803 172 A CB 0.760 19.101 19.000 -1.099 0.000 1.208 172 A HN 0.798 nan 8.150 nan 0.000 0.477 173 T N 1.367 115.817 114.554 -0.174 0.000 2.758 173 T HA 0.722 5.072 4.350 -0.000 0.000 0.285 173 T C 0.339 174.817 174.700 -0.369 0.000 0.981 173 T CA 0.406 62.447 62.100 -0.098 0.000 0.965 173 T CB 1.183 70.080 68.868 0.050 0.000 0.927 173 T HN 1.626 nan 8.240 nan 0.000 0.448 174 G N 0.875 109.302 108.800 -0.623 0.000 2.315 174 G HA2 0.487 4.447 3.960 -0.000 0.000 0.294 174 G HA3 0.487 4.447 3.960 -0.000 0.000 0.294 174 G C 0.120 174.507 174.900 -0.855 0.000 1.300 174 G CA -0.178 44.020 45.100 -1.503 0.000 0.843 174 G HN 0.630 nan 8.290 nan 0.000 0.527 175 A N -0.714 121.623 122.820 -0.805 0.000 2.238 175 A HA 0.378 4.698 4.320 -0.000 0.000 0.208 175 A C 1.078 178.568 177.584 -0.158 0.000 1.177 175 A CA 0.772 52.671 52.037 -0.229 0.000 0.804 175 A CB -0.083 18.927 19.000 0.016 0.000 0.823 175 A HN 0.261 nan 8.150 nan 0.000 0.482 176 R N -0.549 119.818 120.500 -0.222 0.000 2.748 176 R HA 0.247 4.587 4.340 -0.000 0.000 0.283 176 R C -2.530 173.725 176.300 -0.075 0.000 1.507 176 R CA -2.065 53.962 56.100 -0.121 0.000 1.666 176 R CB -0.070 30.162 30.300 -0.113 0.000 1.237 176 R HN 0.152 nan 8.270 nan 0.000 0.633 177 P HA -0.177 nan 4.420 nan 0.000 0.219 177 P C 0.889 178.192 177.300 0.005 0.000 1.146 177 P CA 1.263 64.443 63.100 0.134 0.000 0.808 177 P CB 0.346 32.180 31.700 0.223 0.000 0.779 178 D N -0.236 120.115 120.400 -0.082 0.000 2.117 178 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 178 D C 1.882 178.088 176.300 -0.157 0.000 0.982 178 D CA 1.152 55.046 54.000 -0.177 0.000 0.828 178 D CB -1.203 39.528 40.800 -0.116 0.000 0.967 178 D HN 0.208 nan 8.370 nan 0.000 0.464 179 L N 0.288 121.460 121.223 -0.084 0.000 2.217 179 L HA 0.025 4.365 4.340 -0.000 0.000 0.211 179 L C 2.738 179.610 176.870 0.003 0.000 1.107 179 L CA 0.867 55.677 54.840 -0.049 0.000 0.783 179 L CB -0.384 41.653 42.059 -0.036 0.000 0.919 179 L HN 0.070 nan 8.230 nan 0.000 0.442 180 A N 0.402 123.245 122.820 0.038 0.000 1.897 180 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 180 A C 2.399 180.134 177.584 0.251 0.000 1.181 180 A CA 1.584 53.765 52.037 0.240 0.000 0.620 180 A CB -0.345 18.783 19.000 0.212 0.000 0.821 180 A HN 0.310 nan 8.150 nan 0.000 0.443 181 K N 0.010 120.314 120.400 -0.160 0.000 2.147 181 K HA -0.212 4.108 4.320 -0.000 0.000 0.205 181 K C 1.942 178.433 176.600 -0.181 0.000 1.049 181 K CA 1.736 57.750 56.287 -0.454 0.000 0.936 181 K CB -0.167 31.605 32.500 -1.213 0.000 0.722 181 K HN 0.609 nan 8.250 nan 0.000 0.446 182 E N 0.220 120.335 120.200 -0.143 0.000 2.106 182 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 182 E C 1.582 178.145 176.600 -0.061 0.000 0.984 182 E CA 1.099 57.442 56.400 -0.096 0.000 0.806 182 E CB 0.037 29.690 29.700 -0.079 0.000 0.750 182 E HN 0.389 nan 8.360 nan 0.000 0.458 183 M N -0.900 118.697 119.600 -0.005 0.000 2.618 183 M HA 0.121 4.601 4.480 -0.000 0.000 0.240 183 M C 1.105 177.273 176.300 -0.219 0.000 1.123 183 M CA 0.785 56.052 55.300 -0.056 0.000 1.060 183 M CB 0.909 33.557 32.600 0.080 0.000 1.535 183 M HN 0.367 nan 8.290 nan 0.000 0.507 184 G N 0.290 109.008 108.800 -0.136 0.000 2.175 184 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 184 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 184 G C -0.006 174.797 174.900 -0.162 0.000 0.982 184 G CA -0.574 44.417 45.100 -0.182 0.000 0.641 184 G HN 0.350 nan 8.290 nan 0.000 0.527 185 F N 0.759 120.754 119.950 0.074 0.000 2.496 185 F HA 0.424 4.951 4.527 -0.000 0.000 0.344 185 F C 2.200 178.085 175.800 0.141 0.000 1.155 185 F CA 0.047 58.119 58.000 0.121 0.000 1.302 185 F CB 0.515 39.619 39.000 0.172 0.000 1.159 185 F HN 0.154 nan 8.300 nan 0.000 0.595 186 I N -0.693 119.931 120.570 0.090 0.000 3.428 186 I HA 0.410 4.580 4.170 -0.000 0.000 0.286 186 I C 0.699 176.293 176.117 -0.871 0.000 1.287 186 I CA 0.526 61.602 61.300 -0.374 0.000 1.396 186 I CB -0.627 36.963 38.000 -0.683 0.000 1.062 186 I HN 0.493 nan 8.210 nan 0.000 0.471 187 G N -0.092 108.215 108.800 -0.822 0.000 2.451 187 G HA2 0.526 4.486 3.960 -0.000 0.000 0.292 187 G HA3 0.526 4.486 3.960 -0.000 0.000 0.292 187 G C -1.470 172.997 174.900 -0.722 0.000 1.427 187 G CA -0.225 43.997 45.100 -1.463 0.000 0.792 187 G HN 0.290 nan 8.290 nan 0.000 0.498 188 G N -0.376 108.092 108.800 -0.553 0.000 2.687 188 G HA2 0.597 4.557 3.960 -0.000 0.000 0.301 188 G HA3 0.597 4.557 3.960 -0.000 0.000 0.301 188 G C -1.162 173.660 174.900 -0.131 0.000 1.416 188 G CA -0.581 44.471 45.100 -0.080 0.000 1.005 188 G HN 0.553 nan 8.290 nan 0.000 0.509 189 K N 2.457 122.823 120.400 -0.058 0.000 2.235 189 K HA 0.633 4.953 4.320 -0.000 0.000 0.266 189 K C -0.147 176.433 176.600 -0.032 0.000 0.980 189 K CA -0.561 55.671 56.287 -0.090 0.000 0.849 189 K CB 0.999 33.516 32.500 0.029 0.000 1.098 189 K HN 0.456 nan 8.250 nan 0.000 0.445 190 M N 5.582 125.167 119.600 -0.025 0.000 2.472 190 M HA 0.440 4.920 4.480 -0.000 0.000 0.331 190 M C -2.233 174.110 176.300 0.073 0.000 1.170 190 M CA -2.175 53.133 55.300 0.014 0.000 1.009 190 M CB 1.934 34.550 32.600 0.027 0.000 1.672 190 M HN 0.461 nan 8.290 nan 0.000 0.453 191 P HA 0.201 nan 4.420 nan 0.000 0.284 191 P C -0.931 176.280 177.300 -0.148 0.000 1.258 191 P CA -0.398 62.738 63.100 0.059 0.000 0.824 191 P CB 0.812 32.594 31.700 0.137 0.000 1.038 192 T N -0.963 113.553 114.554 -0.064 0.000 2.910 192 T HA 0.252 4.602 4.350 -0.000 0.000 0.293 192 T C 0.915 175.460 174.700 -0.258 0.000 1.015 192 T CA -0.337 61.735 62.100 -0.045 0.000 1.094 192 T CB 0.443 69.401 68.868 0.150 0.000 0.968 192 T HN 0.401 nan 8.240 nan 0.000 0.521 193 H N 0.222 119.295 119.070 0.004 0.000 2.750 193 H HA 0.201 4.757 4.556 -0.000 0.000 0.263 193 H C -0.456 174.555 175.328 -0.528 0.000 0.964 193 H CA -0.128 55.754 56.048 -0.276 0.000 1.205 193 H CB 0.390 29.843 29.762 -0.515 0.000 1.454 193 H HN 0.631 nan 8.280 nan 0.000 0.503 194 W N 0.432 121.912 121.300 0.301 0.000 2.799 194 W HA 0.573 5.233 4.660 -0.000 0.000 0.349 194 W C 0.471 177.032 176.519 0.069 0.000 1.100 194 W CA -0.834 56.622 57.345 0.185 0.000 1.174 194 W CB 1.338 30.892 29.460 0.157 0.000 1.427 194 W HN -0.032 nan 8.180 nan 0.000 0.547 195 G N 0.098 108.891 108.800 -0.013 0.000 3.176 195 G HA2 0.491 4.451 3.960 -0.000 0.000 0.272 195 G HA3 0.491 4.451 3.960 -0.000 0.000 0.272 195 G C -2.392 171.938 174.900 -0.950 0.000 1.349 195 G CA -1.378 43.493 45.100 -0.382 0.000 0.953 195 G HN 0.142 nan 8.290 nan 0.000 0.559 196 P HA -0.225 nan 4.420 nan 0.000 0.217 196 P C 1.528 178.663 177.300 -0.275 0.000 1.158 196 P CA 2.026 64.694 63.100 -0.719 0.000 0.887 196 P CB -0.100 31.425 31.700 -0.292 0.000 0.792 197 H N -1.898 117.075 119.070 -0.162 0.000 2.543 197 H HA -0.009 4.547 4.556 0.000 0.000 0.286 197 H C 0.856 176.192 175.328 0.014 0.000 1.037 197 H CA 1.031 57.046 56.048 -0.055 0.000 1.250 197 H CB -1.017 28.714 29.762 -0.051 0.000 1.373 197 H HN 0.216 nan 8.280 nan 0.000 0.580 198 D N 0.875 121.054 120.400 -0.369 0.000 2.348 198 D HA 0.096 4.736 4.640 -0.000 0.000 0.211 198 D C 1.590 177.889 176.300 -0.001 0.000 0.998 198 D CA 0.893 54.812 54.000 -0.135 0.000 0.873 198 D CB 0.419 41.189 40.800 -0.050 0.000 0.925 198 D HN 0.566 nan 8.370 nan 0.000 0.524 199 G N 2.073 110.916 108.800 0.072 0.000 2.594 199 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.297 199 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.297 199 G C 0.708 175.720 174.900 0.186 0.000 1.273 199 G CA 0.483 45.686 45.100 0.171 0.000 0.974 199 G HN 0.145 nan 8.290 nan 0.000 0.552 200 D N 0.601 121.051 120.400 0.082 0.000 2.149 200 D HA -0.030 4.610 4.640 -0.000 0.000 0.198 200 D C 2.800 179.100 176.300 -0.001 0.000 0.990 200 D CA 2.008 56.028 54.000 0.034 0.000 0.839 200 D CB -0.587 40.220 40.800 0.011 0.000 0.948 200 D HN 0.720 nan 8.370 nan 0.000 0.460 201 A N 1.233 124.030 122.820 -0.037 0.000 1.877 201 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 201 A C 2.448 179.924 177.584 -0.180 0.000 1.186 201 A CA 2.167 54.127 52.037 -0.129 0.000 0.620 201 A CB -1.165 17.726 19.000 -0.182 0.000 0.822 201 A HN 0.303 nan 8.150 nan 0.000 0.443 202 G N -0.032 108.712 108.800 -0.092 0.000 2.440 202 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 202 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 202 G C 1.536 176.543 174.900 0.178 0.000 1.154 202 G CA 1.200 46.323 45.100 0.037 0.000 0.767 202 G HN 0.485 nan 8.290 nan 0.000 0.552 203 I N 0.019 120.672 120.570 0.139 0.000 2.202 203 I HA -0.124 4.046 4.170 -0.000 0.000 0.242 203 I C 2.820 178.964 176.117 0.045 0.000 1.091 203 I CA 1.235 62.556 61.300 0.036 0.000 1.368 203 I CB -0.247 37.692 38.000 -0.102 0.000 1.058 203 I HN 0.121 nan 8.210 nan 0.000 0.410 204 R N 1.471 121.977 120.500 0.011 0.000 2.091 204 R HA -0.215 4.125 4.340 -0.000 0.000 0.238 204 R C 2.266 178.575 176.300 0.015 0.000 1.136 204 R CA 1.713 57.818 56.100 0.009 0.000 0.959 204 R CB -0.061 30.225 30.300 -0.024 0.000 0.856 204 R HN 0.260 nan 8.270 nan 0.000 0.437 205 K N -0.087 120.301 120.400 -0.020 0.000 2.026 205 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 205 K C 1.772 178.478 176.600 0.177 0.000 1.048 205 K CA 1.643 57.945 56.287 0.026 0.000 0.929 205 K CB -0.089 32.322 32.500 -0.148 0.000 0.713 205 K HN 0.264 nan 8.250 nan 0.000 0.439 206 D N 0.421 120.983 120.400 0.270 0.000 2.178 206 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 206 D C 1.767 178.152 176.300 0.142 0.000 0.974 206 D CA 0.932 55.096 54.000 0.273 0.000 0.841 206 D CB 0.029 41.020 40.800 0.319 0.000 0.953 206 D HN 0.188 nan 8.370 nan 0.000 0.478 207 A N 1.044 123.930 122.820 0.110 0.000 1.930 207 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 207 A C 2.301 179.855 177.584 -0.051 0.000 1.175 207 A CA 1.778 53.866 52.037 0.085 0.000 0.627 207 A CB -0.433 18.662 19.000 0.158 0.000 0.815 207 A HN 0.220 nan 8.150 nan 0.000 0.443 208 A N -0.428 122.377 122.820 -0.026 0.000 1.898 208 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 208 A C 2.248 179.762 177.584 -0.116 0.000 1.181 208 A CA 1.767 53.748 52.037 -0.093 0.000 0.620 208 A CB -0.561 18.424 19.000 -0.025 0.000 0.819 208 A HN 0.627 nan 8.150 nan 0.000 0.442 209 M N -0.139 119.449 119.600 -0.020 0.000 2.108 209 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 209 M C 1.840 178.101 176.300 -0.065 0.000 1.066 209 M CA 2.159 57.463 55.300 0.005 0.000 1.107 209 M CB -0.246 32.421 32.600 0.111 0.000 1.356 209 M HN 0.200 nan 8.290 nan 0.000 0.406 210 V N 0.879 120.730 119.914 -0.106 0.000 2.358 210 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 210 V C 2.747 178.616 176.094 -0.375 0.000 1.047 210 V CA 1.813 64.017 62.300 -0.161 0.000 1.035 210 V CB -1.442 30.325 31.823 -0.094 0.000 0.658 210 V HN 0.669 nan 8.190 nan 0.000 0.452 211 A N 0.174 122.556 122.820 -0.730 0.000 1.908 211 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 211 A C 2.020 179.374 177.584 -0.383 0.000 1.181 211 A CA 2.320 53.748 52.037 -1.015 0.000 0.627 211 A CB -0.713 17.645 19.000 -1.070 0.000 0.818 211 A HN 0.621 nan 8.150 nan 0.000 0.445 212 D N -0.985 119.272 120.400 -0.239 0.000 2.078 212 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 212 D C 1.938 178.189 176.300 -0.083 0.000 0.990 212 D CA 1.692 55.621 54.000 -0.118 0.000 0.827 212 D CB -0.165 40.589 40.800 -0.077 0.000 0.975 212 D HN 0.220 nan 8.370 nan 0.000 0.451 213 M N 0.060 119.618 119.600 -0.070 0.000 2.279 213 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 213 M C 2.159 178.460 176.300 0.002 0.000 1.062 213 M CA 0.917 56.203 55.300 -0.023 0.000 1.099 213 M CB -0.885 31.720 32.600 0.010 0.000 1.394 213 M HN 0.052 nan 8.290 nan 0.000 0.426 214 R N 0.786 121.273 120.500 -0.021 0.000 2.092 214 R HA -0.147 4.193 4.340 -0.000 0.000 0.231 214 R C 1.905 178.227 176.300 0.037 0.000 1.119 214 R CA 1.756 57.880 56.100 0.040 0.000 0.970 214 R CB -0.493 29.844 30.300 0.063 0.000 0.864 214 R HN 0.254 nan 8.270 nan 0.000 0.440 215 E N 0.375 120.575 120.200 0.001 0.000 2.072 215 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 215 E C 1.488 178.083 176.600 -0.009 0.000 0.985 215 E CA 1.658 58.061 56.400 0.005 0.000 0.801 215 E CB 0.076 29.770 29.700 -0.009 0.000 0.750 215 E HN 0.384 nan 8.360 nan 0.000 0.452 216 K N -0.938 119.446 120.400 -0.027 0.000 2.103 216 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 216 K C 1.917 178.470 176.600 -0.080 0.000 1.052 216 K CA 1.260 57.517 56.287 -0.051 0.000 0.945 216 K CB 0.024 32.488 32.500 -0.060 0.000 0.722 216 K HN 0.230 nan 8.250 nan 0.000 0.443 217 C N 0.349 119.610 119.300 -0.065 0.000 2.799 217 C HA 0.312 4.772 4.460 -0.000 0.000 0.267 217 C C 1.101 176.081 174.990 -0.017 0.000 1.257 217 C CA -0.172 58.770 59.018 -0.127 0.000 1.702 217 C CB -0.877 26.788 27.740 -0.124 0.000 1.934 217 C HN 0.710 nan 8.230 nan 0.000 0.594 218 G N 2.163 110.978 108.800 0.026 0.000 2.725 218 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.220 218 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.220 218 G C -1.766 173.197 174.900 0.104 0.000 1.357 218 G CA 0.053 45.184 45.100 0.052 0.000 0.866 218 G HN 0.074 nan 8.290 nan 0.000 0.548 219 P HA 0.132 nan 4.420 nan 0.000 0.228 219 P C 0.669 178.056 177.300 0.146 0.000 1.166 219 P CA 1.601 64.771 63.100 0.115 0.000 0.812 219 P CB 0.196 31.947 31.700 0.085 0.000 0.857 220 D N -1.107 119.379 120.400 0.143 0.000 2.349 220 D HA 0.028 4.668 4.640 -0.000 0.000 0.215 220 D C 0.092 176.492 176.300 0.166 0.000 1.016 220 D CA 0.212 54.304 54.000 0.154 0.000 0.870 220 D CB -0.476 40.383 40.800 0.099 0.000 0.917 220 D HN 0.126 nan 8.370 nan 0.000 0.524 221 F N 1.717 121.675 119.950 0.013 0.000 2.404 221 F HA 0.251 4.778 4.527 -0.000 0.000 0.358 221 F C -0.279 175.564 175.800 0.072 0.000 1.120 221 F CA -1.460 56.508 58.000 -0.053 0.000 1.144 221 F CB 0.343 39.318 39.000 -0.042 0.000 1.133 221 F HN -0.125 nan 8.300 nan 0.000 0.495 222 W N 7.350 128.336 121.300 -0.523 0.000 2.170 222 W HA 0.342 5.003 4.660 0.000 0.000 0.342 222 W C -0.770 175.413 176.519 -0.560 0.000 1.294 222 W CA -0.964 56.086 57.345 -0.492 0.000 1.246 222 W CB -0.173 28.955 29.460 -0.554 0.000 1.156 222 W HN 0.343 nan 8.180 nan 0.000 0.572 223 L N 3.754 124.885 121.223 -0.152 0.000 2.410 223 L HA 0.485 4.825 4.340 -0.000 0.000 0.270 223 L C -0.443 176.227 176.870 -0.334 0.000 0.983 223 L CA -0.964 53.764 54.840 -0.186 0.000 0.822 223 L CB 1.506 43.544 42.059 -0.035 0.000 1.285 223 L HN 0.208 nan 8.230 nan 0.000 0.409 224 M N 3.669 123.010 119.600 -0.433 0.000 2.593 224 M HA 0.597 5.077 4.480 -0.000 0.000 0.290 224 M C -1.104 175.019 176.300 -0.296 0.000 1.244 224 M CA -0.146 54.787 55.300 -0.612 0.000 0.857 224 M CB 2.415 34.173 32.600 -1.403 0.000 1.738 224 M HN 0.289 nan 8.290 nan 0.000 0.461 225 L N 0.981 122.099 121.223 -0.176 0.000 2.341 225 L HA 0.534 4.874 4.340 -0.000 0.000 0.278 225 L C -1.027 175.925 176.870 0.136 0.000 1.005 225 L CA -0.595 54.254 54.840 0.014 0.000 0.818 225 L CB 1.686 43.786 42.059 0.068 0.000 1.259 225 L HN 0.648 nan 8.230 nan 0.000 0.418 226 D N 2.120 122.635 120.400 0.191 0.000 2.256 226 D HA 0.226 4.866 4.640 -0.000 0.000 0.240 226 D C -0.154 176.323 176.300 0.295 0.000 1.062 226 D CA -0.428 53.755 54.000 0.306 0.000 0.832 226 D CB 1.985 42.998 40.800 0.356 0.000 1.135 226 D HN 0.578 nan 8.370 nan 0.000 0.484 227 C N 3.138 122.635 119.300 0.328 0.000 3.104 227 C HA 0.146 4.606 4.460 -0.000 0.000 0.284 227 C C 0.552 175.770 174.990 0.379 0.000 1.326 227 C CA -0.937 58.266 59.018 0.307 0.000 1.725 227 C CB -2.098 25.803 27.740 0.267 0.000 2.156 227 C HN 0.876 nan 8.230 nan 0.000 0.638 228 W N 2.342 123.772 121.300 0.216 0.000 7.479 228 W HA -0.308 4.352 4.660 -0.000 0.000 0.423 228 W C 0.932 177.542 176.519 0.152 0.000 1.709 228 W CA 0.988 58.466 57.345 0.221 0.000 1.205 228 W CB -1.323 28.257 29.460 0.200 0.000 2.942 228 W HN 0.619 nan 8.180 nan 0.000 1.617 229 M N -0.419 119.217 119.600 0.061 0.000 2.811 229 M HA -0.391 4.089 4.480 -0.000 0.000 0.183 229 M C 1.479 177.781 176.300 0.004 0.000 0.618 229 M CA 1.587 56.858 55.300 -0.048 0.000 0.633 229 M CB -2.253 30.167 32.600 -0.299 0.000 2.305 229 M HN 0.428 nan 8.290 nan 0.000 0.472 230 S N -1.636 114.130 115.700 0.111 0.000 2.593 230 S HA 0.152 4.622 4.470 -0.000 0.000 0.217 230 S C 0.632 175.263 174.600 0.051 0.000 0.966 230 S CA 0.065 58.323 58.200 0.097 0.000 0.914 230 S CB 0.301 63.601 63.200 0.167 0.000 0.776 230 S HN 0.723 nan 8.310 nan 0.000 0.523 231 Q N 0.780 120.615 119.800 0.058 0.000 2.990 231 Q HA 0.599 4.939 4.340 -0.000 0.000 0.255 231 Q C -1.452 174.560 176.000 0.020 0.000 1.040 231 Q CA -1.067 54.773 55.803 0.062 0.000 0.897 231 Q CB 0.578 29.450 28.738 0.223 0.000 1.429 231 Q HN 0.480 nan 8.270 nan 0.000 0.497 232 D N -1.915 118.522 120.400 0.063 0.000 2.566 232 D HA 0.264 4.904 4.640 -0.000 0.000 0.254 232 D C 0.380 176.707 176.300 0.045 0.000 1.090 232 D CA -0.797 53.215 54.000 0.020 0.000 1.034 232 D CB 0.688 41.502 40.800 0.023 0.000 1.434 232 D HN 0.170 nan 8.370 nan 0.000 0.509 233 V N 0.287 120.205 119.914 0.005 0.000 2.332 233 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 233 V C 2.177 178.303 176.094 0.053 0.000 1.055 233 V CA 2.397 64.704 62.300 0.012 0.000 1.038 233 V CB -1.158 30.662 31.823 -0.005 0.000 0.651 233 V HN 0.719 nan 8.190 nan 0.000 0.450 234 N N -0.469 118.271 118.700 0.065 0.000 2.058 234 N HA -0.236 4.504 4.740 -0.000 0.000 0.191 234 N C 1.869 177.440 175.510 0.101 0.000 1.037 234 N CA 1.872 54.964 53.050 0.070 0.000 0.848 234 N CB -0.422 38.106 38.487 0.068 0.000 1.021 234 N HN 0.525 nan 8.380 nan 0.000 0.422 235 Y N 0.654 120.971 120.300 0.028 0.000 2.145 235 Y HA -0.098 4.453 4.550 0.000 0.000 0.286 235 Y C 2.278 178.215 175.900 0.062 0.000 1.145 235 Y CA 1.927 60.054 58.100 0.044 0.000 1.148 235 Y CB -0.736 37.752 38.460 0.047 0.000 0.981 235 Y HN 0.203 nan 8.280 nan 0.000 0.507 236 A N -1.022 121.896 122.820 0.163 0.000 1.933 236 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 236 A C 2.222 179.835 177.584 0.049 0.000 1.175 236 A CA 2.245 54.342 52.037 0.100 0.000 0.628 236 A CB -1.270 17.797 19.000 0.112 0.000 0.814 236 A HN 0.507 nan 8.150 nan 0.000 0.444 237 T N -0.106 114.484 114.554 0.061 0.000 2.737 237 T HA -0.118 4.232 4.350 -0.000 0.000 0.265 237 T C 1.942 176.715 174.700 0.121 0.000 1.038 237 T CA 1.697 63.865 62.100 0.113 0.000 1.144 237 T CB -0.180 68.740 68.868 0.087 0.000 0.866 237 T HN 0.548 nan 8.240 nan 0.000 0.434 238 K N 0.465 120.860 120.400 -0.008 0.000 2.057 238 K HA -0.039 4.281 4.320 -0.000 0.000 0.207 238 K C 2.186 178.749 176.600 -0.062 0.000 1.049 238 K CA 0.959 57.213 56.287 -0.055 0.000 0.931 238 K CB -0.355 32.062 32.500 -0.138 0.000 0.714 238 K HN 0.125 nan 8.250 nan 0.000 0.440 239 L N 0.983 122.109 121.223 -0.162 0.000 2.056 239 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 239 L C 2.170 179.044 176.870 0.007 0.000 1.078 239 L CA 1.723 56.496 54.840 -0.112 0.000 0.749 239 L CB -0.670 41.292 42.059 -0.161 0.000 0.901 239 L HN 0.120 nan 8.230 nan 0.000 0.433 240 A N -1.359 121.478 122.820 0.027 0.000 1.883 240 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 240 A C 2.264 179.816 177.584 -0.053 0.000 1.186 240 A CA 1.822 53.861 52.037 0.002 0.000 0.624 240 A CB -1.018 17.976 19.000 -0.011 0.000 0.822 240 A HN 0.673 nan 8.150 nan 0.000 0.444 241 H N -0.768 118.296 119.070 -0.011 0.000 2.389 241 H HA -0.010 4.545 4.556 -0.000 0.000 0.299 241 H C 2.494 177.807 175.328 -0.025 0.000 1.081 241 H CA 1.291 57.326 56.048 -0.022 0.000 1.345 241 H CB -0.172 29.573 29.762 -0.027 0.000 1.393 241 H HN 0.548 nan 8.280 nan 0.000 0.520 242 A N 0.204 123.082 122.820 0.097 0.000 2.015 242 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 242 A C 2.454 180.112 177.584 0.122 0.000 1.163 242 A CA 1.205 53.291 52.037 0.082 0.000 0.646 242 A CB -0.585 18.458 19.000 0.071 0.000 0.806 242 A HN 0.457 nan 8.150 nan 0.000 0.448 243 C N -1.440 117.930 119.300 0.116 0.000 2.799 243 C HA 0.440 4.900 4.460 -0.000 0.000 0.267 243 C C 2.941 177.973 174.990 0.069 0.000 1.257 243 C CA -0.231 58.919 59.018 0.221 0.000 1.702 243 C CB -0.931 26.914 27.740 0.175 0.000 1.934 243 C HN 0.708 nan 8.230 nan 0.000 0.594 244 A N 2.320 125.101 122.820 -0.064 0.000 1.978 244 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 244 A C -0.041 177.419 177.584 -0.205 0.000 1.170 244 A CA 1.676 53.639 52.037 -0.124 0.000 0.636 244 A CB -1.563 17.346 19.000 -0.152 0.000 0.810 244 A HN 0.467 nan 8.150 nan 0.000 0.448 245 P HA -0.025 nan 4.420 nan 0.000 0.230 245 P C 0.152 177.064 177.300 -0.646 0.000 1.158 245 P CA 0.691 63.439 63.100 -0.586 0.000 0.769 245 P CB -0.066 31.145 31.700 -0.814 0.000 0.807 246 F N -2.135 117.813 119.950 -0.004 0.000 2.639 246 F HA 0.302 4.830 4.527 0.001 0.000 0.302 246 F C 0.703 176.499 175.800 -0.006 0.000 1.097 246 F CA -0.790 57.211 58.000 0.002 0.000 1.294 246 F CB -1.144 37.860 39.000 0.006 0.000 1.027 246 F HN -0.178 nan 8.300 nan 0.000 0.550 247 N N 1.516 120.249 118.700 0.054 0.000 2.725 247 N HA -0.243 4.497 4.740 -0.000 0.000 0.251 247 N C -0.472 175.046 175.510 0.013 0.000 1.031 247 N CA 0.035 53.096 53.050 0.019 0.000 0.720 247 N CB -1.269 37.234 38.487 0.027 0.000 0.930 247 N HN 0.279 nan 8.380 nan 0.000 0.543 248 L N 0.820 122.056 121.223 0.022 0.000 2.534 248 L HA 0.098 4.438 4.340 -0.000 0.000 0.271 248 L C 1.667 178.487 176.870 -0.083 0.000 1.178 248 L CA 0.748 55.573 54.840 -0.025 0.000 0.907 248 L CB 0.374 42.437 42.059 0.007 0.000 1.164 248 L HN 0.327 nan 8.230 nan 0.000 0.482 249 K N 4.429 124.721 120.400 -0.180 0.000 2.026 249 K HA -0.081 4.238 4.320 -0.000 0.000 0.208 249 K C -0.449 176.160 176.600 0.015 0.000 1.048 249 K CA 1.751 57.919 56.287 -0.198 0.000 0.929 249 K CB 0.107 32.352 32.500 -0.425 0.000 0.713 249 K HN 0.772 nan 8.250 nan 0.000 0.439 250 W N -1.018 120.215 121.300 -0.112 0.000 3.146 250 W HA 0.441 5.101 4.660 -0.000 0.000 0.319 250 W C -2.027 174.489 176.519 -0.006 0.000 1.258 250 W CA -1.303 56.006 57.345 -0.060 0.000 1.189 250 W CB 0.366 29.787 29.460 -0.065 0.000 1.412 250 W HN -0.190 nan 8.180 nan 0.000 0.567 251 I N 2.764 123.581 120.570 0.412 0.000 2.389 251 I HA 0.368 4.538 4.170 -0.000 0.000 0.288 251 I C -0.596 175.790 176.117 0.448 0.000 0.999 251 I CA -0.667 60.828 61.300 0.325 0.000 1.129 251 I CB 1.334 39.452 38.000 0.197 0.000 1.288 251 I HN 0.689 nan 8.210 nan 0.000 0.444 252 E N 6.650 127.143 120.200 0.489 0.000 2.191 252 E HA 0.157 4.507 4.350 -0.000 0.000 0.278 252 E C -0.123 176.694 176.600 0.362 0.000 0.972 252 E CA -0.475 56.190 56.400 0.442 0.000 0.804 252 E CB 1.057 31.107 29.700 0.582 0.000 1.110 252 E HN 0.663 nan 8.360 nan 0.000 0.394 253 E N 3.007 123.415 120.200 0.346 0.000 2.149 253 E HA -0.302 4.048 4.350 -0.000 0.000 0.191 253 E C -0.126 176.661 176.600 0.311 0.000 1.384 253 E CA 0.242 56.862 56.400 0.367 0.000 0.698 253 E CB -1.307 28.569 29.700 0.292 0.000 1.086 253 E HN 0.692 nan 8.360 nan 0.000 0.338 254 C N 0.737 120.208 119.300 0.286 0.000 2.432 254 C HA 0.051 4.511 4.460 -0.000 0.000 0.282 254 C C 1.139 176.136 174.990 0.011 0.000 1.388 254 C CA 0.290 59.395 59.018 0.145 0.000 1.777 254 C CB -0.721 27.080 27.740 0.102 0.000 1.882 254 C HN 0.380 nan 8.230 nan 0.000 0.520 255 L N -0.818 120.345 121.223 -0.101 0.000 2.333 255 L HA 0.457 4.797 4.340 -0.000 0.000 0.263 255 L C -2.615 174.217 176.870 -0.064 0.000 1.014 255 L CA -2.136 52.573 54.840 -0.218 0.000 0.820 255 L CB 0.847 42.534 42.059 -0.620 0.000 1.352 255 L HN -0.370 nan 8.230 nan 0.000 0.421 256 P HA 0.026 nan 4.420 nan 0.000 0.268 256 P C -1.926 175.315 177.300 -0.097 0.000 1.208 256 P CA -0.835 62.177 63.100 -0.147 0.000 0.777 256 P CB 0.150 31.746 31.700 -0.172 0.000 0.875 257 P HA -0.218 nan 4.420 nan 0.000 0.217 257 P C 0.824 177.870 177.300 -0.424 0.000 1.148 257 P CA 1.818 64.689 63.100 -0.381 0.000 0.828 257 P CB 0.037 31.299 31.700 -0.730 0.000 0.783 258 Q N -0.262 119.327 119.800 -0.351 0.000 2.369 258 Q HA -0.039 4.301 4.340 -0.000 0.000 0.206 258 Q C 1.316 177.096 176.000 -0.367 0.000 0.963 258 Q CA 0.768 56.347 55.803 -0.372 0.000 0.894 258 Q CB -0.788 27.853 28.738 -0.163 0.000 0.965 258 Q HN 0.489 nan 8.270 nan 0.000 0.475 259 Q N 0.202 119.862 119.800 -0.233 0.000 3.223 259 Q HA 0.018 4.358 4.340 -0.000 0.000 0.299 259 Q C -0.111 175.901 176.000 0.020 0.000 1.385 259 Q CA -0.198 55.540 55.803 -0.109 0.000 0.942 259 Q CB -0.089 28.567 28.738 -0.137 0.000 1.748 259 Q HN 0.414 nan 8.270 nan 0.000 0.523 260 Y N 0.425 120.831 120.300 0.177 0.000 2.181 260 Y HA -0.256 4.294 4.550 -0.000 0.000 0.288 260 Y C 1.785 177.770 175.900 0.142 0.000 1.146 260 Y CA 1.332 59.542 58.100 0.184 0.000 1.164 260 Y CB 0.082 38.590 38.460 0.081 0.000 0.982 260 Y HN 0.386 nan 8.280 nan 0.000 0.515 261 E N -0.514 119.826 120.200 0.233 0.000 2.110 261 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 261 E C 2.534 179.188 176.600 0.090 0.000 0.988 261 E CA 1.200 57.681 56.400 0.135 0.000 0.804 261 E CB -0.716 29.039 29.700 0.091 0.000 0.745 261 E HN 0.491 nan 8.360 nan 0.000 0.458 262 G N -0.380 108.445 108.800 0.041 0.000 2.402 262 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 262 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 262 G C 1.201 176.075 174.900 -0.043 0.000 1.162 262 G CA 0.573 45.646 45.100 -0.045 0.000 0.777 262 G HN 0.255 nan 8.290 nan 0.000 0.539 263 Y N 0.403 120.729 120.300 0.044 0.000 2.224 263 Y HA -0.098 4.452 4.550 -0.000 0.000 0.289 263 Y C 2.992 178.922 175.900 0.050 0.000 1.146 263 Y CA 1.604 59.734 58.100 0.049 0.000 1.182 263 Y CB -0.072 38.420 38.460 0.053 0.000 0.983 263 Y HN 0.107 nan 8.280 nan 0.000 0.524 264 R N 0.840 121.465 120.500 0.209 0.000 2.080 264 R HA -0.257 4.083 4.340 -0.000 0.000 0.236 264 R C 2.228 178.583 176.300 0.092 0.000 1.137 264 R CA 2.158 58.335 56.100 0.129 0.000 0.943 264 R CB -0.389 29.972 30.300 0.102 0.000 0.846 264 R HN 0.454 nan 8.270 nan 0.000 0.431 265 E N 0.063 120.307 120.200 0.073 0.000 2.077 265 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 265 E C 2.021 178.655 176.600 0.056 0.000 0.989 265 E CA 1.202 57.633 56.400 0.051 0.000 0.800 265 E CB -0.130 29.590 29.700 0.033 0.000 0.746 265 E HN 0.318 nan 8.360 nan 0.000 0.452 266 L N 1.659 122.916 121.223 0.057 0.000 2.012 266 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 266 L C 2.303 179.227 176.870 0.090 0.000 1.073 266 L CA 2.108 56.987 54.840 0.065 0.000 0.748 266 L CB -0.662 41.425 42.059 0.045 0.000 0.891 266 L HN 0.025 nan 8.230 nan 0.000 0.431 267 K N -0.024 120.441 120.400 0.107 0.000 2.103 267 K HA -0.159 4.160 4.320 -0.000 0.000 0.207 267 K C 2.159 178.799 176.600 0.066 0.000 1.048 267 K CA 1.628 57.969 56.287 0.090 0.000 0.930 267 K CB -0.225 32.328 32.500 0.088 0.000 0.716 267 K HN 0.369 nan 8.250 nan 0.000 0.444 268 R N -0.148 120.391 120.500 0.064 0.000 2.148 268 R HA 0.043 4.383 4.340 -0.000 0.000 0.223 268 R C 1.233 177.571 176.300 0.064 0.000 1.088 268 R CA 1.195 57.327 56.100 0.053 0.000 0.985 268 R CB -0.184 30.143 30.300 0.046 0.000 0.880 268 R HN 0.230 nan 8.270 nan 0.000 0.451 269 N N 0.449 119.197 118.700 0.080 0.000 2.353 269 N HA 0.064 4.804 4.740 -0.000 0.000 0.185 269 N C -0.033 175.584 175.510 0.179 0.000 1.098 269 N CA 0.236 53.357 53.050 0.118 0.000 0.872 269 N CB 0.319 38.868 38.487 0.104 0.000 0.970 269 N HN 0.119 nan 8.380 nan 0.000 0.467 270 A N 2.425 125.301 122.820 0.093 0.000 2.445 270 A HA 0.282 4.602 4.320 -0.000 0.000 0.242 270 A C -1.920 175.620 177.584 -0.073 0.000 1.075 270 A CA -0.802 51.242 52.037 0.011 0.000 0.777 270 A CB -0.246 18.763 19.000 0.015 0.000 1.013 270 A HN 0.028 nan 8.150 nan 0.000 0.493 271 P HA 0.255 nan 4.420 nan 0.000 0.269 271 P C -0.042 177.190 177.300 -0.112 0.000 1.209 271 P CA 0.122 63.050 63.100 -0.287 0.000 0.776 271 P CB 0.506 31.918 31.700 -0.479 0.000 0.876 272 A N 2.000 124.785 122.820 -0.058 0.000 2.584 272 A HA 0.341 4.661 4.320 -0.000 0.000 0.239 272 A C 1.598 179.157 177.584 -0.042 0.000 1.043 272 A CA 0.960 52.978 52.037 -0.033 0.000 0.756 272 A CB -1.505 17.484 19.000 -0.018 0.000 0.963 272 A HN 0.920 nan 8.150 nan 0.000 0.511 273 G N 1.320 110.101 108.800 -0.032 0.000 2.284 273 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.247 273 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.247 273 G C 0.486 175.364 174.900 -0.036 0.000 1.012 273 G CA 0.580 45.659 45.100 -0.034 0.000 0.618 273 G HN 1.214 nan 8.290 nan 0.000 0.521 274 M N 2.064 121.641 119.600 -0.038 0.000 2.200 274 M HA 0.652 5.132 4.480 -0.000 0.000 0.355 274 M C 0.681 176.992 176.300 0.019 0.000 1.283 274 M CA -0.088 55.201 55.300 -0.018 0.000 1.124 274 M CB 0.322 32.897 32.600 -0.042 0.000 1.625 274 M HN 0.281 nan 8.290 nan 0.000 0.463 275 M N 4.026 123.665 119.600 0.066 0.000 2.342 275 M HA 0.449 4.929 4.480 -0.000 0.000 0.332 275 M C -0.932 175.443 176.300 0.124 0.000 1.166 275 M CA -0.831 54.514 55.300 0.076 0.000 1.086 275 M CB 1.611 34.249 32.600 0.064 0.000 1.541 275 M HN 0.397 nan 8.290 nan 0.000 0.462 276 V N 1.169 121.127 119.914 0.073 0.000 2.495 276 V HA 0.639 4.759 4.120 -0.000 0.000 0.298 276 V C 0.063 176.167 176.094 0.018 0.000 1.031 276 V CA -0.524 61.842 62.300 0.109 0.000 0.871 276 V CB 1.788 33.692 31.823 0.135 0.000 0.988 276 V HN 1.023 nan 8.190 nan 0.000 0.432 277 T N 1.025 115.591 114.554 0.020 0.000 2.887 277 T HA 0.895 5.245 4.350 -0.000 0.000 0.292 277 T C -0.531 174.148 174.700 -0.034 0.000 1.087 277 T CA -0.512 61.515 62.100 -0.121 0.000 1.009 277 T CB 2.196 70.822 68.868 -0.404 0.000 1.203 277 T HN 0.905 nan 8.240 nan 0.000 0.518 278 S N -1.842 113.794 115.700 -0.107 0.000 2.663 278 S HA 0.639 5.109 4.470 -0.000 0.000 0.264 278 S C 0.331 174.918 174.600 -0.020 0.000 1.112 278 S CA 0.484 58.643 58.200 -0.069 0.000 0.823 278 S CB 0.716 63.672 63.200 -0.407 0.000 1.111 278 S HN 2.463 nan 8.310 nan 0.000 0.476 279 G N 1.264 110.138 108.800 0.124 0.000 2.480 279 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.193 279 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.193 279 G C 0.711 175.823 174.900 0.353 0.000 1.004 279 G CA 1.032 46.291 45.100 0.264 0.000 0.696 279 G HN 1.013 nan 8.290 nan 0.000 0.478 280 E N 0.100 120.412 120.200 0.187 0.000 2.160 280 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 280 E C 1.488 178.115 176.600 0.045 0.000 0.991 280 E CA 1.273 57.700 56.400 0.045 0.000 0.810 280 E CB -0.372 29.228 29.700 -0.166 0.000 0.742 280 E HN 0.567 nan 8.360 nan 0.000 0.466 281 H N -0.237 118.947 119.070 0.190 0.000 2.551 281 H HA 0.190 4.746 4.556 -0.000 0.000 0.271 281 H C 0.166 175.449 175.328 -0.075 0.000 0.984 281 H CA 0.077 56.147 56.048 0.036 0.000 1.164 281 H CB 0.102 29.753 29.762 -0.184 0.000 1.437 281 H HN 0.232 nan 8.280 nan 0.000 0.550 282 H N 0.142 119.271 119.070 0.098 0.000 2.551 282 H HA 0.427 4.983 4.556 -0.000 0.000 0.358 282 H C 0.598 176.032 175.328 0.176 0.000 1.151 282 H CA 0.125 56.124 56.048 -0.082 0.000 1.374 282 H CB 1.826 31.192 29.762 -0.660 0.000 1.473 282 H HN 0.306 nan 8.280 nan 0.000 0.574 283 G N -0.032 108.924 108.800 0.260 0.000 2.659 283 G HA2 0.471 4.431 3.960 -0.000 0.000 0.296 283 G HA3 0.471 4.431 3.960 -0.000 0.000 0.296 283 G C -0.812 174.278 174.900 0.316 0.000 1.369 283 G CA -0.245 45.072 45.100 0.362 0.000 0.937 283 G HN 0.918 nan 8.290 nan 0.000 0.485 284 T N -1.420 113.332 114.554 0.330 0.000 0.541 284 T HA -0.190 4.160 4.350 -0.000 0.000 0.774 284 T C 0.716 175.620 174.700 0.339 0.000 0.992 284 T CA 0.433 62.678 62.100 0.242 0.000 4.077 284 T CB -0.873 68.073 68.868 0.132 0.000 2.303 284 T HN 1.808 nan 8.240 nan 0.000 0.398 285 L N 2.027 123.387 121.223 0.227 0.000 2.079 285 L HA 0.009 4.349 4.340 -0.000 0.000 0.210 285 L C 2.733 179.709 176.870 0.177 0.000 1.081 285 L CA 2.349 57.309 54.840 0.199 0.000 0.752 285 L CB -0.944 41.175 42.059 0.099 0.000 0.896 285 L HN 0.865 nan 8.230 nan 0.000 0.433 286 Q N -0.679 119.186 119.800 0.109 0.000 2.096 286 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 286 Q C 2.375 178.383 176.000 0.013 0.000 0.982 286 Q CA 2.015 57.845 55.803 0.044 0.000 0.850 286 Q CB -0.554 28.196 28.738 0.021 0.000 0.901 286 Q HN 0.519 nan 8.270 nan 0.000 0.422 287 S N -0.193 115.536 115.700 0.048 0.000 2.382 287 S HA -0.082 4.388 4.470 -0.000 0.000 0.228 287 S C 1.468 175.956 174.600 -0.186 0.000 1.027 287 S CA 0.952 59.135 58.200 -0.029 0.000 0.991 287 S CB -0.305 62.925 63.200 0.049 0.000 0.823 287 S HN 0.313 nan 8.310 nan 0.000 0.469 288 F N 1.756 121.692 119.950 -0.023 0.000 2.293 288 F HA 0.047 4.574 4.527 -0.000 0.000 0.300 288 F C 2.548 178.279 175.800 -0.115 0.000 1.086 288 F CA 0.579 58.528 58.000 -0.086 0.000 1.375 288 F CB -0.182 38.785 39.000 -0.056 0.000 1.045 288 F HN 0.051 nan 8.300 nan 0.000 0.516 289 R N 0.573 121.091 120.500 0.030 0.000 2.073 289 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 289 R C 1.825 178.050 176.300 -0.127 0.000 1.134 289 R CA 2.150 58.229 56.100 -0.036 0.000 0.952 289 R CB -1.044 29.235 30.300 -0.035 0.000 0.850 289 R HN 0.169 nan 8.270 nan 0.000 0.433 290 T N 2.298 116.710 114.554 -0.237 0.000 2.777 290 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 290 T C 1.780 176.250 174.700 -0.382 0.000 1.040 290 T CA 1.202 63.048 62.100 -0.423 0.000 1.141 290 T CB -0.290 68.085 68.868 -0.820 0.000 0.868 290 T HN 0.144 nan 8.240 nan 0.000 0.444 291 L N 1.665 122.702 121.223 -0.309 0.000 2.017 291 L HA 0.064 4.404 4.340 -0.000 0.000 0.208 291 L C 2.632 179.421 176.870 -0.135 0.000 1.073 291 L CA 1.926 56.659 54.840 -0.178 0.000 0.745 291 L CB -1.167 40.625 42.059 -0.445 0.000 0.894 291 L HN 0.229 nan 8.230 nan 0.000 0.432 292 A N -0.788 121.968 122.820 -0.107 0.000 1.908 292 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 292 A C 2.089 179.636 177.584 -0.062 0.000 1.181 292 A CA 1.870 53.866 52.037 -0.067 0.000 0.627 292 A CB -0.686 18.290 19.000 -0.040 0.000 0.818 292 A HN 0.648 nan 8.150 nan 0.000 0.445 293 E N -0.358 119.798 120.200 -0.074 0.000 2.478 293 E HA -0.089 4.261 4.350 -0.000 0.000 0.198 293 E C 1.781 178.364 176.600 -0.029 0.000 1.046 293 E CA 1.045 57.411 56.400 -0.056 0.000 0.870 293 E CB -0.304 29.353 29.700 -0.072 0.000 0.818 293 E HN 0.880 nan 8.360 nan 0.000 0.527 294 T N -2.930 111.616 114.554 -0.013 0.000 3.055 294 T HA 0.088 4.438 4.350 -0.000 0.000 0.265 294 T C 1.636 176.357 174.700 0.034 0.000 1.111 294 T CA 0.642 62.767 62.100 0.042 0.000 1.118 294 T CB 0.259 69.192 68.868 0.108 0.000 0.909 294 T HN 0.262 nan 8.240 nan 0.000 0.501 295 G N 1.974 110.775 108.800 0.002 0.000 2.175 295 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 295 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 295 G C 0.141 175.039 174.900 -0.004 0.000 0.982 295 G CA -0.138 44.962 45.100 0.000 0.000 0.641 295 G HN 1.074 nan 8.290 nan 0.000 0.527 296 I N -1.819 118.741 120.570 -0.016 0.000 2.892 296 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 296 I C 1.151 177.233 176.117 -0.059 0.000 1.205 296 I CA 0.069 61.350 61.300 -0.032 0.000 1.409 296 I CB 0.444 38.394 38.000 -0.084 0.000 1.367 296 I HN -0.032 nan 8.210 nan 0.000 0.597 297 D N 4.375 124.736 120.400 -0.066 0.000 2.123 297 D HA 0.101 4.741 4.640 -0.000 0.000 0.200 297 D C 0.509 176.731 176.300 -0.130 0.000 0.976 297 D CA 1.729 55.678 54.000 -0.086 0.000 0.831 297 D CB 0.272 41.026 40.800 -0.076 0.000 0.974 297 D HN 0.471 nan 8.370 nan 0.000 0.469 298 I N 0.863 121.322 120.570 -0.184 0.000 2.534 298 I HA 0.205 4.375 4.170 -0.000 0.000 0.288 298 I C -0.428 175.579 176.117 -0.184 0.000 1.077 298 I CA -0.461 60.706 61.300 -0.222 0.000 1.051 298 I CB 2.429 40.206 38.000 -0.371 0.000 1.234 298 I HN -0.295 nan 8.210 nan 0.000 0.425 299 M N 5.508 125.039 119.600 -0.113 0.000 2.264 299 M HA 0.369 4.849 4.480 -0.000 0.000 0.352 299 M C -0.498 175.802 176.300 -0.000 0.000 1.173 299 M CA -0.260 55.031 55.300 -0.015 0.000 1.075 299 M CB 1.267 33.920 32.600 0.088 0.000 1.621 299 M HN 0.499 nan 8.290 nan 0.000 0.457 300 Q N 3.342 123.194 119.800 0.085 0.000 2.773 300 Q HA 0.301 4.641 4.340 -0.000 0.000 0.373 300 Q C -2.402 173.701 176.000 0.171 0.000 0.940 300 Q CA -1.712 54.150 55.803 0.099 0.000 1.015 300 Q CB 0.542 29.344 28.738 0.105 0.000 1.349 300 Q HN 0.361 nan 8.270 nan 0.000 0.413 301 P HA -0.069 nan 4.420 nan 0.000 0.272 301 P C -0.623 176.719 177.300 0.070 0.000 1.223 301 P CA 0.065 63.253 63.100 0.146 0.000 0.784 301 P CB 1.124 32.702 31.700 -0.204 0.000 0.923 302 D N 1.423 121.844 120.400 0.035 0.000 2.232 302 D HA 0.079 4.719 4.640 -0.000 0.000 0.242 302 D C 1.311 177.582 176.300 -0.048 0.000 1.093 302 D CA -0.574 53.342 54.000 -0.141 0.000 0.845 302 D CB 1.552 41.907 40.800 -0.743 0.000 1.124 302 D HN -0.042 nan 8.370 nan 0.000 0.467 303 V N 3.930 123.834 119.914 -0.015 0.000 2.453 303 V HA -0.155 3.965 4.120 -0.000 0.000 0.252 303 V C 2.237 178.338 176.094 0.011 0.000 1.068 303 V CA 2.109 64.417 62.300 0.013 0.000 1.070 303 V CB -0.504 31.338 31.823 0.032 0.000 0.664 303 V HN 0.750 nan 8.190 nan 0.000 0.461 304 G N -2.385 106.402 108.800 -0.023 0.000 2.985 304 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.209 304 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.209 304 G C 0.903 176.026 174.900 0.372 0.000 1.165 304 G CA 0.028 45.163 45.100 0.058 0.000 0.776 304 G HN 0.566 nan 8.290 nan 0.000 0.541 305 W N -0.869 120.495 121.300 0.107 0.000 2.942 305 W HA 0.193 4.853 4.660 -0.000 0.000 0.260 305 W C 2.198 178.794 176.519 0.129 0.000 1.101 305 W CA -0.497 56.915 57.345 0.111 0.000 1.436 305 W CB -1.184 28.343 29.460 0.113 0.000 0.883 305 W HN 0.246 nan 8.180 nan 0.000 0.646 306 C N -0.117 119.389 119.300 0.345 0.000 2.500 306 C HA 0.589 5.049 4.460 -0.000 0.000 0.273 306 C C 1.884 177.019 174.990 0.241 0.000 1.428 306 C CA 1.001 60.204 59.018 0.308 0.000 1.766 306 C CB -0.803 27.037 27.740 0.167 0.000 1.817 306 C HN 0.510 nan 8.230 nan 0.000 0.543 307 G N -0.981 107.947 108.800 0.214 0.000 2.425 307 G HA2 0.451 4.411 3.960 -0.000 0.000 0.177 307 G HA3 0.451 4.411 3.960 -0.000 0.000 0.177 307 G C 0.660 175.714 174.900 0.257 0.000 0.999 307 G CA 0.378 45.625 45.100 0.245 0.000 0.723 307 G HN 2.258 nan 8.290 nan 0.000 0.491 308 G N -1.138 107.749 108.800 0.145 0.000 2.498 308 G HA2 0.225 4.185 3.960 -0.000 0.000 0.651 308 G HA3 0.225 4.185 3.960 -0.000 0.000 0.651 308 G C 0.528 175.452 174.900 0.040 0.000 1.284 308 G CA 0.046 45.202 45.100 0.092 0.000 0.950 308 G HN 1.495 nan 8.290 nan 0.000 0.511 309 L N 0.141 121.391 121.223 0.044 0.000 2.046 309 L HA 0.087 4.426 4.340 -0.000 0.000 0.208 309 L C 2.935 179.768 176.870 -0.062 0.000 1.077 309 L CA 3.563 58.380 54.840 -0.039 0.000 0.747 309 L CB -1.061 40.881 42.059 -0.195 0.000 0.896 309 L HN 0.847 nan 8.230 nan 0.000 0.432 310 T N -0.852 113.707 114.554 0.008 0.000 2.665 310 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 310 T C 1.703 176.346 174.700 -0.096 0.000 1.035 310 T CA 2.138 64.217 62.100 -0.034 0.000 1.151 310 T CB -0.524 68.166 68.868 -0.297 0.000 0.862 310 T HN 0.478 nan 8.240 nan 0.000 0.438 311 T N 2.006 116.499 114.554 -0.102 0.000 2.857 311 T HA 0.045 4.394 4.350 -0.000 0.000 0.266 311 T C 1.887 176.547 174.700 -0.067 0.000 1.048 311 T CA 0.584 62.681 62.100 -0.005 0.000 1.139 311 T CB -0.412 68.516 68.868 0.099 0.000 0.874 311 T HN 0.126 nan 8.240 nan 0.000 0.455 312 L N 1.620 122.808 121.223 -0.058 0.000 2.042 312 L HA -0.065 4.274 4.340 -0.000 0.000 0.210 312 L C 2.357 179.187 176.870 -0.067 0.000 1.076 312 L CA 1.547 56.348 54.840 -0.066 0.000 0.749 312 L CB -0.737 41.347 42.059 0.042 0.000 0.893 312 L HN 0.071 nan 8.230 nan 0.000 0.432 313 V N -0.263 119.652 119.914 0.002 0.000 2.407 313 V HA -0.274 3.845 4.120 -0.000 0.000 0.248 313 V C 2.467 178.463 176.094 -0.163 0.000 1.055 313 V CA 2.041 64.320 62.300 -0.033 0.000 1.049 313 V CB -0.681 31.170 31.823 0.047 0.000 0.662 313 V HN 0.530 nan 8.190 nan 0.000 0.455 314 E N -0.052 120.084 120.200 -0.106 0.000 2.072 314 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 314 E C 2.193 178.700 176.600 -0.155 0.000 0.985 314 E CA 1.256 57.596 56.400 -0.099 0.000 0.801 314 E CB -0.170 29.508 29.700 -0.037 0.000 0.750 314 E HN 0.545 nan 8.360 nan 0.000 0.452 315 I N 1.345 121.791 120.570 -0.207 0.000 2.226 315 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 315 I C 2.574 178.516 176.117 -0.293 0.000 1.100 315 I CA 0.911 62.051 61.300 -0.267 0.000 1.374 315 I CB -0.340 37.383 38.000 -0.461 0.000 1.057 315 I HN 0.087 nan 8.210 nan 0.000 0.413 316 A N 0.821 123.390 122.820 -0.418 0.000 1.908 316 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 316 A C 2.547 179.884 177.584 -0.412 0.000 1.181 316 A CA 1.940 53.622 52.037 -0.591 0.000 0.627 316 A CB -0.793 17.385 19.000 -1.370 0.000 0.818 316 A HN 0.441 nan 8.150 nan 0.000 0.445 317 A N -0.553 122.073 122.820 -0.323 0.000 1.930 317 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 317 A C 2.119 179.615 177.584 -0.147 0.000 1.175 317 A CA 1.678 53.594 52.037 -0.202 0.000 0.627 317 A CB -0.603 18.311 19.000 -0.142 0.000 0.815 317 A HN 0.715 nan 8.150 nan 0.000 0.443 318 L N -0.002 121.139 121.223 -0.137 0.000 1.989 318 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 318 L C 2.656 179.468 176.870 -0.096 0.000 1.071 318 L CA 2.477 57.261 54.840 -0.093 0.000 0.749 318 L CB -1.002 41.015 42.059 -0.070 0.000 0.890 318 L HN 0.332 nan 8.230 nan 0.000 0.431 319 A N -0.567 122.179 122.820 -0.124 0.000 1.908 319 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 319 A C 2.485 180.003 177.584 -0.110 0.000 1.181 319 A CA 2.110 54.078 52.037 -0.115 0.000 0.627 319 A CB -0.733 18.181 19.000 -0.143 0.000 0.818 319 A HN 0.551 nan 8.150 nan 0.000 0.445 320 K N 0.359 120.680 120.400 -0.132 0.000 2.097 320 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 320 K C 2.221 178.774 176.600 -0.078 0.000 1.049 320 K CA 1.786 58.008 56.287 -0.108 0.000 0.933 320 K CB -0.213 32.211 32.500 -0.128 0.000 0.717 320 K HN 0.616 nan 8.250 nan 0.000 0.442 321 S N 0.248 115.902 115.700 -0.075 0.000 2.419 321 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 321 S C 1.634 176.205 174.600 -0.047 0.000 1.016 321 S CA 0.722 58.889 58.200 -0.055 0.000 0.974 321 S CB -0.172 62.996 63.200 -0.052 0.000 0.786 321 S HN 0.359 nan 8.310 nan 0.000 0.492 322 R N 0.432 120.901 120.500 -0.053 0.000 2.362 322 R HA 0.329 4.669 4.340 -0.000 0.000 0.227 322 R C 1.291 177.564 176.300 -0.045 0.000 0.905 322 R CA 0.346 56.419 56.100 -0.045 0.000 1.067 322 R CB 0.125 30.396 30.300 -0.047 0.000 1.078 322 R HN 0.531 nan 8.270 nan 0.000 0.516 323 G N 1.648 110.419 108.800 -0.049 0.000 2.160 323 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.251 323 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.251 323 G C -0.135 174.734 174.900 -0.053 0.000 1.008 323 G CA 0.131 45.204 45.100 -0.045 0.000 0.724 323 G HN 0.346 nan 8.290 nan 0.000 0.514 324 Q N -1.100 118.660 119.800 -0.068 0.000 2.195 324 Q HA 0.794 5.134 4.340 -0.000 0.000 0.250 324 Q C 0.408 176.347 176.000 -0.101 0.000 0.988 324 Q CA -0.839 54.916 55.803 -0.079 0.000 0.911 324 Q CB 1.555 30.245 28.738 -0.080 0.000 1.258 324 Q HN 0.348 nan 8.270 nan 0.000 0.475 325 L N 0.510 121.661 121.223 -0.120 0.000 2.334 325 L HA 0.612 4.952 4.340 -0.000 0.000 0.272 325 L C -0.737 176.030 176.870 -0.172 0.000 1.020 325 L CA -1.114 53.633 54.840 -0.154 0.000 0.812 325 L CB 1.623 43.571 42.059 -0.184 0.000 1.264 325 L HN 0.276 nan 8.230 nan 0.000 0.439 326 V N 2.875 122.684 119.914 -0.175 0.000 2.407 326 V HA 0.349 4.469 4.120 -0.000 0.000 0.291 326 V C -0.303 175.709 176.094 -0.137 0.000 1.018 326 V CA -0.520 61.691 62.300 -0.149 0.000 0.842 326 V CB 1.975 33.704 31.823 -0.156 0.000 0.996 326 V HN 0.436 nan 8.190 nan 0.000 0.426 327 V N 7.551 127.384 119.914 -0.135 0.000 2.305 327 V HA 0.337 4.457 4.120 -0.000 0.000 0.275 327 V C -2.347 173.765 176.094 0.030 0.000 1.020 327 V CA -1.879 60.366 62.300 -0.092 0.000 0.811 327 V CB 1.519 33.259 31.823 -0.138 0.000 1.031 327 V HN 0.691 nan 8.190 nan 0.000 0.439 328 P HA -0.020 nan 4.420 nan 0.000 0.269 328 P C -0.338 177.032 177.300 0.116 0.000 1.211 328 P CA 0.134 63.282 63.100 0.080 0.000 0.781 328 P CB 0.303 32.048 31.700 0.076 0.000 0.877 329 H N 2.114 121.172 119.070 -0.020 0.000 2.668 329 H HA 0.253 4.808 4.556 -0.000 0.000 0.303 329 H C 1.309 176.530 175.328 -0.179 0.000 1.074 329 H CA 0.718 56.717 56.048 -0.082 0.000 1.406 329 H CB -0.164 29.509 29.762 -0.149 0.000 1.442 329 H HN 0.701 nan 8.280 nan 0.000 0.482 330 G N 4.211 112.724 108.800 -0.479 0.000 2.698 330 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.337 330 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.337 330 G C 0.812 175.660 174.900 -0.087 0.000 1.286 330 G CA 1.949 46.807 45.100 -0.404 0.000 1.000 330 G HN 1.210 nan 8.290 nan 0.000 0.547 331 S N -1.819 113.918 115.700 0.062 0.000 2.524 331 S HA -0.245 4.225 4.470 -0.000 0.000 0.254 331 S C 1.823 176.509 174.600 0.144 0.000 1.258 331 S CA 2.072 60.425 58.200 0.255 0.000 1.448 331 S CB -1.755 61.549 63.200 0.173 0.000 1.806 331 S HN 2.760 nan 8.310 nan 0.000 0.630 332 S N -0.239 115.358 115.700 -0.172 0.000 3.927 332 S HA -0.378 4.092 4.470 -0.000 0.000 0.618 332 S C 1.465 175.494 174.600 -0.953 0.000 2.201 332 S CA 3.468 61.425 58.200 -0.406 0.000 4.160 332 S CB -1.345 61.766 63.200 -0.149 0.000 0.266 332 S HN 1.810 nan 8.310 nan 0.000 0.760 333 V N -0.032 119.484 119.914 -0.665 0.000 2.469 333 V HA -0.104 4.016 4.120 -0.000 0.000 0.251 333 V C 2.028 177.971 176.094 -0.250 0.000 1.064 333 V CA 2.672 64.738 62.300 -0.390 0.000 1.066 333 V CB -1.685 30.035 31.823 -0.171 0.000 0.667 333 V HN 0.741 nan 8.190 nan 0.000 0.461 334 Y N 1.167 121.316 120.300 -0.251 0.000 2.333 334 Y HA -0.038 4.511 4.550 -0.000 0.000 0.290 334 Y C 3.077 178.904 175.900 -0.122 0.000 1.144 334 Y CA 1.260 59.081 58.100 -0.466 0.000 1.228 334 Y CB -0.949 37.221 38.460 -0.485 0.000 0.985 334 Y HN 0.394 nan 8.280 nan 0.000 0.542 335 S N -1.228 114.476 115.700 0.007 0.000 2.371 335 S HA -0.107 4.363 4.470 -0.000 0.000 0.219 335 S C 1.720 176.384 174.600 0.106 0.000 1.040 335 S CA 0.785 59.019 58.200 0.057 0.000 0.958 335 S CB -0.505 62.742 63.200 0.078 0.000 0.860 335 S HN 0.597 nan 8.310 nan 0.000 0.487 336 H N 0.313 119.430 119.070 0.079 0.000 2.292 336 H HA -0.158 4.398 4.556 -0.000 0.000 0.292 336 H C 2.148 177.416 175.328 -0.099 0.000 1.100 336 H CA 2.012 58.056 56.048 -0.007 0.000 1.238 336 H CB -0.456 29.322 29.762 0.027 0.000 1.355 336 H HN 0.494 nan 8.280 nan 0.000 0.484 337 H N -0.090 119.087 119.070 0.179 0.000 2.457 337 H HA -0.053 4.503 4.556 -0.000 0.000 0.297 337 H C 2.283 177.585 175.328 -0.043 0.000 1.092 337 H CA 0.917 57.047 56.048 0.137 0.000 1.309 337 H CB 0.079 29.996 29.762 0.259 0.000 1.382 337 H HN 0.479 nan 8.280 nan 0.000 0.535 338 A N 0.738 123.527 122.820 -0.052 0.000 1.862 338 A HA -0.061 4.259 4.320 -0.000 0.000 0.211 338 A C 2.683 179.631 177.584 -1.059 0.000 1.220 338 A CA 1.260 53.014 52.037 -0.471 0.000 0.616 338 A CB -0.917 17.900 19.000 -0.305 0.000 0.878 338 A HN 0.255 nan 8.150 nan 0.000 0.453 339 V N -1.185 118.319 119.914 -0.683 0.000 2.469 339 V HA -0.207 3.913 4.120 -0.000 0.000 0.251 339 V C 2.166 178.016 176.094 -0.407 0.000 1.064 339 V CA 2.013 63.977 62.300 -0.560 0.000 1.066 339 V CB -0.912 30.810 31.823 -0.169 0.000 0.667 339 V HN 0.472 nan 8.190 nan 0.000 0.461 340 I N 1.946 122.309 120.570 -0.345 0.000 2.916 340 I HA -0.154 4.016 4.170 -0.000 0.000 0.267 340 I C 2.189 178.174 176.117 -0.220 0.000 1.263 340 I CA 1.744 62.873 61.300 -0.286 0.000 1.471 340 I CB -0.041 37.732 38.000 -0.379 0.000 1.089 340 I HN 0.681 nan 8.210 nan 0.000 0.468 341 T N -2.731 111.658 114.554 -0.274 0.000 3.054 341 T HA 0.167 4.517 4.350 -0.000 0.000 0.255 341 T C 0.269 175.019 174.700 0.084 0.000 1.035 341 T CA -0.354 61.685 62.100 -0.102 0.000 0.941 341 T CB -0.232 68.593 68.868 -0.072 0.000 1.026 341 T HN -0.054 nan 8.240 nan 0.000 0.533 342 F N 3.452 123.373 119.950 -0.049 0.000 2.405 342 F HA 0.416 4.943 4.527 -0.000 0.000 0.355 342 F C 1.912 177.673 175.800 -0.065 0.000 1.121 342 F CA -1.804 56.161 58.000 -0.060 0.000 1.112 342 F CB 1.211 40.164 39.000 -0.077 0.000 1.126 342 F HN 0.145 nan 8.300 nan 0.000 0.481 343 T N -1.845 112.789 114.554 0.134 0.000 2.915 343 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 343 T C 1.005 175.718 174.700 0.022 0.000 1.071 343 T CA 1.150 63.281 62.100 0.051 0.000 1.132 343 T CB -0.305 68.578 68.868 0.025 0.000 0.878 343 T HN 0.511 nan 8.240 nan 0.000 0.479 344 N N 0.810 119.514 118.700 0.007 0.000 2.327 344 N HA 0.066 4.806 4.740 -0.000 0.000 0.231 344 N C -0.594 174.872 175.510 -0.074 0.000 1.130 344 N CA -0.278 52.743 53.050 -0.048 0.000 0.845 344 N CB 0.115 38.548 38.487 -0.091 0.000 1.073 344 N HN 0.229 nan 8.380 nan 0.000 0.496 345 T N 2.351 116.886 114.554 -0.031 0.000 3.401 345 T HA 0.252 4.602 4.350 -0.000 0.000 0.341 345 T C -1.849 172.761 174.700 -0.149 0.000 1.674 345 T CA -0.953 61.080 62.100 -0.113 0.000 1.600 345 T CB 1.900 70.788 68.868 0.034 0.000 0.974 345 T HN 0.092 nan 8.240 nan 0.000 0.672 346 P HA -0.010 nan 4.420 nan 0.000 0.222 346 P C 0.059 177.432 177.300 0.122 0.000 1.147 346 P CA 0.830 63.931 63.100 0.003 0.000 0.790 346 P CB -0.067 31.717 31.700 0.140 0.000 0.780 347 F N -3.380 116.622 119.950 0.086 0.000 2.686 347 F HA 0.734 5.261 4.527 -0.000 0.000 0.311 347 F C -0.728 175.099 175.800 0.045 0.000 1.128 347 F CA -1.317 56.722 58.000 0.065 0.000 0.946 347 F CB 0.550 39.717 39.000 0.279 0.000 1.336 347 F HN -0.442 nan 8.300 nan 0.000 0.457 348 S N -0.625 115.156 115.700 0.135 0.000 2.704 348 S HA 0.509 4.979 4.470 -0.000 0.000 0.296 348 S C -1.599 173.099 174.600 0.164 0.000 1.138 348 S CA -0.922 57.307 58.200 0.049 0.000 0.875 348 S CB 2.153 65.174 63.200 -0.300 0.000 1.151 348 S HN 0.819 nan 8.310 nan 0.000 0.500 349 E N 0.334 120.577 120.200 0.071 0.000 2.191 349 E HA 0.499 4.849 4.350 -0.000 0.000 0.274 349 E C -1.838 174.794 176.600 0.053 0.000 0.948 349 E CA -0.516 55.659 56.400 -0.375 0.000 0.802 349 E CB 0.936 30.401 29.700 -0.391 0.000 1.137 349 E HN 0.453 nan 8.360 nan 0.000 0.397 350 F N 5.828 125.620 119.950 -0.263 0.000 2.434 350 F HA 0.310 4.837 4.527 -0.000 0.000 0.355 350 F C -1.526 174.095 175.800 -0.298 0.000 1.115 350 F CA -1.092 56.771 58.000 -0.228 0.000 1.010 350 F CB 1.024 39.872 39.000 -0.253 0.000 1.234 350 F HN 0.409 nan 8.300 nan 0.000 0.439 351 L N 7.487 128.263 121.223 -0.745 0.000 2.295 351 L HA 0.346 4.686 4.340 -0.000 0.000 0.288 351 L C -0.242 176.326 176.870 -0.504 0.000 1.079 351 L CA -0.266 54.266 54.840 -0.513 0.000 0.830 351 L CB 0.203 41.940 42.059 -0.536 0.000 1.200 351 L HN 0.514 nan 8.230 nan 0.000 0.438 352 M N 4.410 123.881 119.600 -0.214 0.000 2.409 352 M HA -0.035 4.445 4.480 -0.000 0.000 0.376 352 M C 1.289 177.787 176.300 0.330 0.000 1.631 352 M CA 0.677 55.990 55.300 0.021 0.000 0.987 352 M CB -0.113 32.472 32.600 -0.024 0.000 2.090 352 M HN 0.781 nan 8.290 nan 0.000 0.474 353 T N -1.255 113.412 114.554 0.189 0.000 3.044 353 T HA 0.049 4.399 4.350 -0.000 0.000 0.250 353 T C 0.948 175.886 174.700 0.397 0.000 1.081 353 T CA -0.109 62.172 62.100 0.303 0.000 1.040 353 T CB 0.144 69.097 68.868 0.141 0.000 0.962 353 T HN 0.578 nan 8.240 nan 0.000 0.506 354 S N 2.959 118.820 115.700 0.268 0.000 2.498 354 S HA 0.188 4.658 4.470 -0.000 0.000 0.281 354 S C -1.503 173.109 174.600 0.020 0.000 1.265 354 S CA -1.266 57.022 58.200 0.147 0.000 1.071 354 S CB 0.807 64.080 63.200 0.121 0.000 0.894 354 S HN 0.060 nan 8.310 nan 0.000 0.491 355 P HA -0.133 nan 4.420 nan 0.000 0.218 355 P C 0.457 177.666 177.300 -0.152 0.000 1.146 355 P CA 1.308 64.065 63.100 -0.571 0.000 0.820 355 P CB 0.033 31.591 31.700 -0.236 0.000 0.778 356 D N -3.584 116.802 120.400 -0.023 0.000 2.513 356 D HA 0.046 4.686 4.640 -0.000 0.000 0.222 356 D C -0.049 176.233 176.300 -0.030 0.000 1.210 356 D CA -0.443 53.564 54.000 0.013 0.000 0.825 356 D CB -1.013 39.788 40.800 0.002 0.000 1.037 356 D HN 0.061 nan 8.370 nan 0.000 0.506 357 C N 1.043 120.319 119.300 -0.041 0.000 4.297 357 C HA -0.187 4.273 4.460 -0.000 0.000 0.290 357 C C 2.121 177.088 174.990 -0.038 0.000 1.444 357 C CA 1.010 59.965 59.018 -0.104 0.000 1.982 357 C CB -3.385 24.171 27.740 -0.307 0.000 1.276 357 C HN 0.622 nan 8.230 nan 0.000 0.797 358 S N -0.898 114.801 115.700 -0.002 0.000 2.492 358 S HA 0.204 4.674 4.470 -0.000 0.000 0.218 358 S C 0.569 175.188 174.600 0.031 0.000 1.016 358 S CA 0.933 59.138 58.200 0.007 0.000 0.916 358 S CB 0.098 63.298 63.200 0.001 0.000 0.791 358 S HN 0.966 nan 8.310 nan 0.000 0.513 359 T N -0.455 114.131 114.554 0.053 0.000 2.926 359 T HA 0.660 5.010 4.350 -0.000 0.000 0.289 359 T C -0.169 174.600 174.700 0.116 0.000 1.054 359 T CA -1.010 61.130 62.100 0.066 0.000 1.015 359 T CB 1.192 70.094 68.868 0.056 0.000 1.167 359 T HN 0.139 nan 8.240 nan 0.000 0.526 360 L N 1.235 122.516 121.223 0.095 0.000 2.865 360 L HA 0.341 4.681 4.340 -0.000 0.000 0.233 360 L C 1.140 178.121 176.870 0.184 0.000 1.320 360 L CA -0.617 54.297 54.840 0.123 0.000 1.225 360 L CB -0.343 41.693 42.059 -0.039 0.000 1.542 360 L HN 0.586 nan 8.230 nan 0.000 0.432 361 R N 2.027 122.658 120.500 0.219 0.000 2.522 361 R HA 0.142 4.482 4.340 -0.000 0.000 0.284 361 R C -2.185 174.271 176.300 0.260 0.000 1.032 361 R CA -1.265 54.950 56.100 0.190 0.000 1.049 361 R CB 0.539 30.938 30.300 0.165 0.000 0.956 361 R HN 0.031 nan 8.270 nan 0.000 0.422 362 P HA -0.106 nan 4.420 nan 0.000 0.264 362 P C -0.213 177.158 177.300 0.119 0.000 1.179 362 P CA 0.145 63.369 63.100 0.207 0.000 0.763 362 P CB 0.643 32.437 31.700 0.157 0.000 0.806 363 Q N 2.577 122.390 119.800 0.021 0.000 2.077 363 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 363 Q C 0.600 176.423 176.000 -0.295 0.000 0.989 363 Q CA 2.137 57.745 55.803 -0.324 0.000 0.853 363 Q CB -0.481 27.947 28.738 -0.517 0.000 0.907 363 Q HN 0.451 nan 8.270 nan 0.000 0.418 364 F N 0.281 120.267 119.950 0.059 0.000 2.684 364 F HA 0.262 4.789 4.527 0.000 0.000 0.298 364 F C -0.253 175.578 175.800 0.052 0.000 1.120 364 F CA -1.075 56.947 58.000 0.036 0.000 1.332 364 F CB -0.255 38.769 39.000 0.041 0.000 0.986 364 F HN -0.006 nan 8.300 nan 0.000 0.524 365 D N 2.629 123.145 120.400 0.194 0.000 2.533 365 D HA -0.026 4.614 4.640 -0.000 0.000 0.236 365 D C -1.754 174.623 176.300 0.128 0.000 1.137 365 D CA -0.649 53.439 54.000 0.147 0.000 0.867 365 D CB 0.992 41.865 40.800 0.122 0.000 1.170 365 D HN 0.041 nan 8.370 nan 0.000 0.474 366 P HA 0.128 nan 4.420 nan 0.000 0.290 366 P C 0.950 178.289 177.300 0.065 0.000 1.519 366 P CA -0.263 62.882 63.100 0.076 0.000 1.189 366 P CB 0.225 31.948 31.700 0.038 0.000 1.569 367 I N -0.098 120.525 120.570 0.088 0.000 2.567 367 I HA -0.065 4.105 4.170 -0.000 0.000 0.257 367 I C 0.318 176.498 176.117 0.106 0.000 1.184 367 I CA 1.049 62.389 61.300 0.067 0.000 1.451 367 I CB -0.295 37.751 38.000 0.076 0.000 1.089 367 I HN -0.145 nan 8.210 nan 0.000 0.441 368 L N 0.893 122.215 121.223 0.165 0.000 2.282 368 L HA 0.362 4.702 4.340 -0.000 0.000 0.288 368 L C -0.467 176.494 176.870 0.152 0.000 1.033 368 L CA -0.122 54.845 54.840 0.211 0.000 0.807 368 L CB 1.261 43.467 42.059 0.245 0.000 1.209 368 L HN -0.087 nan 8.230 nan 0.000 0.423 369 L N 3.651 124.958 121.223 0.139 0.000 2.350 369 L HA 0.268 4.608 4.340 -0.000 0.000 0.275 369 L C 0.756 177.695 176.870 0.115 0.000 1.099 369 L CA -0.357 54.541 54.840 0.096 0.000 0.808 369 L CB 0.480 42.576 42.059 0.062 0.000 1.149 369 L HN 0.701 nan 8.230 nan 0.000 0.442 370 D N 1.799 122.254 120.400 0.091 0.000 2.772 370 D HA -0.204 4.436 4.640 -0.000 0.000 0.233 370 D C 0.337 176.702 176.300 0.108 0.000 1.143 370 D CA 0.776 54.831 54.000 0.090 0.000 0.700 370 D CB -0.147 40.707 40.800 0.090 0.000 1.076 370 D HN 0.716 nan 8.370 nan 0.000 0.430 371 E N 0.818 121.088 120.200 0.117 0.000 2.257 371 E HA 0.263 4.613 4.350 -0.000 0.000 0.278 371 E C -2.168 174.502 176.600 0.116 0.000 1.049 371 E CA -1.365 55.113 56.400 0.130 0.000 0.876 371 E CB 0.741 30.534 29.700 0.155 0.000 1.035 371 E HN 0.116 nan 8.360 nan 0.000 0.419 372 P HA -0.008 nan 4.420 nan 0.000 0.270 372 P C -1.095 176.248 177.300 0.072 0.000 1.223 372 P CA -0.240 62.915 63.100 0.091 0.000 0.785 372 P CB 0.702 32.474 31.700 0.119 0.000 0.923 373 V N -1.861 118.032 119.914 -0.034 0.000 3.114 373 V HA 0.639 4.759 4.120 -0.000 0.000 0.308 373 V C -2.877 173.017 176.094 -0.333 0.000 1.168 373 V CA -3.041 59.159 62.300 -0.166 0.000 1.015 373 V CB 1.438 33.181 31.823 -0.132 0.000 1.050 373 V HN 0.255 nan 8.190 nan 0.000 0.433 374 P HA 0.263 nan 4.420 nan 0.000 0.267 374 P C -0.618 176.424 177.300 -0.429 0.000 1.209 374 P CA 0.128 62.868 63.100 -0.599 0.000 0.763 374 P CB 0.765 31.939 31.700 -0.876 0.000 0.816 375 V N 4.779 124.516 119.914 -0.294 0.000 2.304 375 V HA 0.206 4.326 4.120 -0.000 0.000 0.269 375 V C 0.676 176.623 176.094 -0.245 0.000 1.036 375 V CA -0.198 61.965 62.300 -0.228 0.000 0.840 375 V CB -0.167 31.571 31.823 -0.142 0.000 1.036 375 V HN 0.785 nan 8.190 nan 0.000 0.466 376 N N 4.558 123.072 118.700 -0.309 0.000 2.780 376 N HA -0.166 4.574 4.740 -0.000 0.000 0.247 376 N C 0.936 176.206 175.510 -0.400 0.000 1.076 376 N CA 1.481 54.349 53.050 -0.304 0.000 0.688 376 N CB -1.077 37.298 38.487 -0.186 0.000 0.957 376 N HN 1.426 nan 8.380 nan 0.000 0.551 377 G N -0.588 107.773 108.800 -0.731 0.000 2.203 377 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.263 377 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.263 377 G C 0.162 174.951 174.900 -0.185 0.000 1.012 377 G CA 1.059 45.647 45.100 -0.854 0.000 0.749 377 G HN 0.805 nan 8.290 nan 0.000 0.512 378 R N -1.508 118.910 120.500 -0.136 0.000 2.799 378 R HA 0.787 5.126 4.340 -0.000 0.000 0.270 378 R C -0.847 175.475 176.300 0.036 0.000 1.010 378 R CA -1.018 55.119 56.100 0.061 0.000 0.916 378 R CB 1.639 31.930 30.300 -0.016 0.000 1.228 378 R HN 0.133 nan 8.270 nan 0.000 0.469 379 I N 1.411 122.040 120.570 0.098 0.000 2.531 379 I HA 0.184 4.354 4.170 -0.000 0.000 0.283 379 I C -0.467 175.634 176.117 -0.027 0.000 1.083 379 I CA -0.641 60.669 61.300 0.016 0.000 1.071 379 I CB 1.595 39.588 38.000 -0.012 0.000 1.210 379 I HN 0.504 nan 8.210 nan 0.000 0.450 380 H N 6.710 125.725 119.070 -0.091 0.000 2.790 380 H HA 0.089 4.645 4.556 -0.000 0.000 0.358 380 H C 0.823 176.066 175.328 -0.141 0.000 1.103 380 H CA 0.517 56.502 56.048 -0.104 0.000 1.426 380 H CB 1.536 31.252 29.762 -0.075 0.000 1.424 380 H HN 0.686 nan 8.280 nan 0.000 0.599 381 K N 1.422 121.497 120.400 -0.543 0.000 2.211 381 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 381 K C 1.805 178.327 176.600 -0.129 0.000 1.047 381 K CA 1.593 57.613 56.287 -0.444 0.000 0.935 381 K CB -0.059 32.103 32.500 -0.563 0.000 0.728 381 K HN 0.466 nan 8.250 nan 0.000 0.452 382 S N 1.102 116.912 115.700 0.183 0.000 2.399 382 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 382 S C 2.038 176.714 174.600 0.127 0.000 1.022 382 S CA 1.119 59.447 58.200 0.214 0.000 0.983 382 S CB -0.704 62.649 63.200 0.255 0.000 0.803 382 S HN 0.174 nan 8.310 nan 0.000 0.480 383 V N 1.865 121.836 119.914 0.095 0.000 2.720 383 V HA -0.010 4.110 4.120 -0.000 0.000 0.256 383 V C 2.082 178.223 176.094 0.079 0.000 1.082 383 V CA 1.353 63.692 62.300 0.065 0.000 1.101 383 V CB -0.891 30.953 31.823 0.036 0.000 0.693 383 V HN 0.544 nan 8.190 nan 0.000 0.479 384 L N -0.691 120.559 121.223 0.044 0.000 2.592 384 L HA 0.176 4.516 4.340 -0.000 0.000 0.227 384 L C 0.367 177.424 176.870 0.313 0.000 1.127 384 L CA 0.075 54.973 54.840 0.097 0.000 0.884 384 L CB -0.244 41.656 42.059 -0.266 0.000 1.065 384 L HN 0.221 nan 8.230 nan 0.000 0.457 385 D N 2.658 123.207 120.400 0.249 0.000 2.767 385 D HA 0.152 4.792 4.640 -0.000 0.000 0.231 385 D C 0.114 176.506 176.300 0.152 0.000 1.105 385 D CA 0.595 54.729 54.000 0.224 0.000 1.024 385 D CB 0.114 41.014 40.800 0.167 0.000 1.123 385 D HN 0.277 nan 8.370 nan 0.000 0.470 386 K N 0.619 121.125 120.400 0.176 0.000 2.502 386 K HA 0.402 4.722 4.320 -0.000 0.000 0.257 386 K C -2.772 173.875 176.600 0.077 0.000 0.938 386 K CA -2.053 54.304 56.287 0.118 0.000 0.819 386 K CB 2.550 35.132 32.500 0.136 0.000 1.333 386 K HN -0.174 nan 8.250 nan 0.000 0.434 387 P HA -0.086 nan 4.420 nan 0.000 0.265 387 P C 0.524 177.781 177.300 -0.071 0.000 1.187 387 P CA 1.051 64.134 63.100 -0.029 0.000 0.766 387 P CB 0.494 32.189 31.700 -0.008 0.000 0.820 388 G N 2.482 111.176 108.800 -0.177 0.000 2.611 388 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.301 388 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.301 388 G C 0.326 174.869 174.900 -0.594 0.000 1.233 388 G CA 0.073 44.975 45.100 -0.329 0.000 0.993 388 G HN 0.421 nan 8.290 nan 0.000 0.553 389 F N 3.191 122.994 119.950 -0.245 0.000 2.731 389 F HA 0.417 4.944 4.527 -0.000 0.000 0.304 389 F C 2.204 177.930 175.800 -0.124 0.000 1.133 389 F CA 1.031 58.791 58.000 -0.401 0.000 1.380 389 F CB 0.067 38.943 39.000 -0.207 0.000 1.079 389 F HN 1.468 nan 8.300 nan 0.000 0.550 390 G N 0.861 109.701 108.800 0.066 0.000 2.212 390 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.267 390 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.267 390 G C 0.224 175.225 174.900 0.168 0.000 1.002 390 G CA 0.595 45.785 45.100 0.150 0.000 0.729 390 G HN 0.512 nan 8.290 nan 0.000 0.517 391 V N -4.837 115.188 119.914 0.185 0.000 3.155 391 V HA 0.978 5.098 4.120 -0.000 0.000 0.313 391 V C -0.211 176.113 176.094 0.384 0.000 1.162 391 V CA -1.391 61.049 62.300 0.234 0.000 1.048 391 V CB 2.064 34.014 31.823 0.212 0.000 1.092 391 V HN 0.244 nan 8.190 nan 0.000 0.447 392 E N 0.374 120.798 120.200 0.374 0.000 2.312 392 E HA 0.557 4.907 4.350 -0.000 0.000 0.267 392 E C -1.638 175.006 176.600 0.073 0.000 0.894 392 E CA -1.026 55.552 56.400 0.297 0.000 0.773 392 E CB 2.689 32.458 29.700 0.115 0.000 1.241 392 E HN 0.696 nan 8.360 nan 0.000 0.432 393 L N 2.487 123.395 121.223 -0.525 0.000 2.367 393 L HA 0.191 4.531 4.340 -0.000 0.000 0.275 393 L C -0.263 176.417 176.870 -0.316 0.000 1.129 393 L CA -0.074 54.336 54.840 -0.716 0.000 0.839 393 L CB 0.285 41.668 42.059 -1.126 0.000 1.133 393 L HN 0.393 nan 8.230 nan 0.000 0.453 394 N N 3.069 121.649 118.700 -0.199 0.000 2.555 394 N HA 0.114 4.854 4.740 -0.000 0.000 0.244 394 N C 0.755 176.143 175.510 -0.204 0.000 1.114 394 N CA -0.001 52.960 53.050 -0.147 0.000 0.963 394 N CB 0.311 38.751 38.487 -0.078 0.000 1.276 394 N HN 0.512 nan 8.380 nan 0.000 0.510 395 R N 1.107 121.470 120.500 -0.228 0.000 2.241 395 R HA -0.009 4.331 4.340 -0.000 0.000 0.224 395 R C 0.585 176.760 176.300 -0.209 0.000 1.101 395 R CA 0.773 56.718 56.100 -0.258 0.000 0.995 395 R CB 0.111 30.268 30.300 -0.239 0.000 0.870 395 R HN 0.546 nan 8.270 nan 0.000 0.463 396 D N -0.561 119.735 120.400 -0.172 0.000 2.310 396 D HA -0.087 4.553 4.640 -0.000 0.000 0.212 396 D C 0.211 176.343 176.300 -0.281 0.000 0.965 396 D CA 0.572 54.471 54.000 -0.167 0.000 0.879 396 D CB -0.168 40.559 40.800 -0.123 0.000 0.921 396 D HN 0.175 nan 8.370 nan 0.000 0.510 397 C N 1.545 120.674 119.300 -0.284 0.000 2.689 397 C HA 0.043 4.503 4.460 -0.000 0.000 0.409 397 C C 1.027 175.793 174.990 -0.373 0.000 1.293 397 C CA -0.615 58.182 59.018 -0.368 0.000 2.136 397 C CB -0.047 27.563 27.740 -0.216 0.000 2.719 397 C HN 0.358 nan 8.230 nan 0.000 0.644 398 H N 2.488 121.496 119.070 -0.103 0.000 2.998 398 H HA 0.212 4.768 4.556 -0.000 0.000 0.241 398 H C -0.238 174.986 175.328 -0.173 0.000 1.852 398 H CA -0.276 55.698 56.048 -0.123 0.000 1.419 398 H CB -0.557 29.150 29.762 -0.091 0.000 1.793 398 H HN 0.336 nan 8.280 nan 0.000 0.553 399 L N 1.954 123.090 121.223 -0.146 0.000 2.455 399 L HA 0.050 4.390 4.340 -0.000 0.000 0.272 399 L C 0.847 177.635 176.870 -0.138 0.000 1.174 399 L CA 0.678 55.397 54.840 -0.201 0.000 0.869 399 L CB 0.319 42.126 42.059 -0.420 0.000 1.130 399 L HN 0.199 nan 8.230 nan 0.000 0.474 400 K N 2.854 123.117 120.400 -0.227 0.000 2.207 400 K HA 0.552 4.872 4.320 -0.000 0.000 0.255 400 K C -0.354 176.309 176.600 0.105 0.000 0.941 400 K CA -1.015 55.143 56.287 -0.215 0.000 0.825 400 K CB 1.854 33.936 32.500 -0.697 0.000 1.119 400 K HN 0.207 nan 8.250 nan 0.000 0.430 401 R N 3.559 124.167 120.500 0.179 0.000 2.505 401 R HA 0.178 4.518 4.340 -0.000 0.000 0.284 401 R C -1.724 174.609 176.300 0.055 0.000 1.324 401 R CA -1.621 54.555 56.100 0.126 0.000 1.432 401 R CB 0.307 30.667 30.300 0.101 0.000 1.107 401 R HN 0.413 nan 8.270 nan 0.000 0.587 402 P HA -0.105 nan 4.420 nan 0.000 0.218 402 P C -0.633 176.383 177.300 -0.473 0.000 1.149 402 P CA 1.193 64.177 63.100 -0.193 0.000 0.817 402 P CB 0.254 31.829 31.700 -0.207 0.000 0.785 403 Y N -1.547 118.804 120.300 0.084 0.000 2.570 403 Y HA 0.618 5.168 4.550 -0.000 0.000 0.345 403 Y C 0.504 176.401 175.900 -0.005 0.000 1.014 403 Y CA -0.893 57.228 58.100 0.035 0.000 1.063 403 Y CB 1.829 40.299 38.460 0.016 0.000 1.272 403 Y HN -0.239 nan 8.280 nan 0.000 0.477 404 S N 0.682 116.485 115.700 0.172 0.000 2.618 404 S HA 0.696 5.166 4.470 -0.000 0.000 0.277 404 S C -1.683 172.986 174.600 0.116 0.000 1.138 404 S CA -0.565 57.678 58.200 0.072 0.000 0.844 404 S CB 1.135 64.328 63.200 -0.011 0.000 1.127 404 S HN 0.911 nan 8.310 nan 0.000 0.474 405 H N 0.000 119.044 119.070 -0.043 0.000 2.539 405 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 405 H CA 0.000 56.020 56.048 -0.046 0.000 1.023 405 H CB 0.000 29.721 29.762 -0.068 0.000 1.292 405 H HN 0.000 nan 8.280 nan 0.000 0.496