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 3nca_1_A DATA FIRST_RESID 3 DATA SEQUENCE GSQILCVGLV VLDVISLVDK YPKEDSEIRC LSQRWQRGGN ASNSCTVLSL DATA SEQUENCE LGAPCAFMGS MAPGHVADFL VADFRRRGVD VSQVAWQSKG DTPSSCCIIN DATA SEQUENCE NSNGNRTIVL HDTSLPDVSA TDFEKVDLTQ FKWIHIEGRN ASEQVKMLQR DATA SEQUENCE IDAHNTRQPP EQKIRVSVEV EKPREELFQL FGYGDVVFVS KDVAKHLGFQ DATA SEQUENCE SAEEALRGLY GRVRKGAVLV CAWAEEGADA LGPDGKLLHS DAFPPPRVVD DATA SEQUENCE TLGAGDTFNA SVIFSLSQGR SVQEALRFGC QVAGKKCGLQ GFDGIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.980 3.960 0.034 0.000 0.244 3 G C 0.000 174.935 174.900 0.059 0.000 0.946 3 G CA 0.000 45.109 45.100 0.014 0.000 0.502 4 S N -1.288 114.446 115.700 0.058 0.000 2.666 4 S HA 0.373 4.863 4.470 0.034 0.000 0.239 4 S C 0.370 175.053 174.600 0.138 0.000 1.031 4 S CA -0.262 57.989 58.200 0.086 0.000 1.015 4 S CB 0.587 63.820 63.200 0.055 0.000 0.981 4 S HN 0.357 nan 8.310 nan 0.000 0.547 5 Q N 0.856 120.782 119.800 0.211 0.000 2.301 5 Q HA 0.601 4.961 4.340 0.034 0.000 0.267 5 Q C -0.965 175.266 176.000 0.384 0.000 1.035 5 Q CA -0.716 55.272 55.803 0.307 0.000 0.856 5 Q CB 2.022 31.009 28.738 0.414 0.000 1.337 5 Q HN 0.412 nan 8.270 nan 0.000 0.450 6 I N 2.208 122.927 120.570 0.247 0.000 2.437 6 I HA 0.370 4.560 4.170 0.034 0.000 0.298 6 I C -0.689 175.427 176.117 -0.001 0.000 0.984 6 I CA -0.865 60.536 61.300 0.170 0.000 1.214 6 I CB 1.140 39.207 38.000 0.110 0.000 1.365 6 I HN 0.348 nan 8.210 nan 0.000 0.469 7 L N 6.342 127.459 121.223 -0.178 0.000 2.356 7 L HA 0.545 4.906 4.340 0.034 0.000 0.277 7 L C -0.915 175.872 176.870 -0.138 0.000 0.996 7 L CA 0.088 54.703 54.840 -0.376 0.000 0.822 7 L CB 1.334 42.775 42.059 -1.030 0.000 1.256 7 L HN 0.677 nan 8.230 nan 0.000 0.413 8 C N 3.974 123.230 119.300 -0.074 0.000 2.355 8 C HA 0.736 5.217 4.460 0.034 0.000 0.332 8 C C -0.170 174.745 174.990 -0.126 0.000 1.255 8 C CA -0.938 58.090 59.018 0.016 0.000 1.792 8 C CB 1.133 28.968 27.740 0.157 0.000 2.300 8 C HN 0.557 nan 8.230 nan 0.000 0.515 9 V N 3.381 123.193 119.914 -0.170 0.000 2.349 9 V HA 0.870 5.010 4.120 0.034 0.000 0.284 9 V C 0.562 176.539 176.094 -0.194 0.000 1.014 9 V CA 0.529 62.654 62.300 -0.293 0.000 0.826 9 V CB 0.624 32.224 31.823 -0.372 0.000 1.009 9 V HN 1.270 nan 8.190 nan 0.000 0.431 10 G N 3.895 112.630 108.800 -0.109 0.000 2.474 10 G HA2 0.451 4.431 3.960 0.034 0.000 0.234 10 G HA3 0.451 4.431 3.960 0.034 0.000 0.234 10 G C -1.478 173.524 174.900 0.170 0.000 1.204 10 G CA -0.817 44.289 45.100 0.009 0.000 0.939 10 G HN 0.445 nan 8.290 nan 0.000 0.491 11 L N 0.403 121.729 121.223 0.172 0.000 2.399 11 L HA 0.708 5.068 4.340 0.034 0.000 0.266 11 L C -0.174 176.792 176.870 0.161 0.000 1.114 11 L CA -0.908 54.030 54.840 0.164 0.000 0.804 11 L CB 1.633 43.723 42.059 0.051 0.000 1.146 11 L HN 0.352 nan 8.230 nan 0.000 0.451 12 V N 3.821 123.788 119.914 0.087 0.000 2.540 12 V HA 0.672 4.812 4.120 0.034 0.000 0.302 12 V C -0.798 175.253 176.094 -0.073 0.000 1.035 12 V CA -0.295 61.932 62.300 -0.121 0.000 0.873 12 V CB 2.093 33.750 31.823 -0.277 0.000 0.992 12 V HN 0.438 nan 8.190 nan 0.000 0.428 13 V N 6.795 126.650 119.914 -0.099 0.000 2.888 13 V HA 0.449 4.589 4.120 0.034 0.000 0.309 13 V C -0.606 175.438 176.094 -0.083 0.000 1.114 13 V CA -0.780 61.477 62.300 -0.071 0.000 0.940 13 V CB 1.937 33.727 31.823 -0.054 0.000 1.021 13 V HN 0.895 nan 8.190 nan 0.000 0.426 14 L N 3.540 124.706 121.223 -0.097 0.000 2.315 14 L HA 0.501 4.861 4.340 0.034 0.000 0.283 14 L C -0.375 176.378 176.870 -0.195 0.000 1.089 14 L CA 0.552 55.301 54.840 -0.152 0.000 0.833 14 L CB 0.397 42.280 42.059 -0.294 0.000 1.170 14 L HN 0.545 nan 8.230 nan 0.000 0.442 15 D N 4.743 125.063 120.400 -0.133 0.000 2.359 15 D HA 0.200 4.860 4.640 0.034 0.000 0.230 15 D C -0.583 175.620 176.300 -0.161 0.000 1.118 15 D CA 0.001 53.937 54.000 -0.107 0.000 0.844 15 D CB 1.662 42.450 40.800 -0.020 0.000 1.059 15 D HN 0.279 nan 8.370 nan 0.000 0.493 16 V N 5.014 124.800 119.914 -0.214 0.000 2.339 16 V HA 0.241 4.381 4.120 0.034 0.000 0.261 16 V C 0.684 176.771 176.094 -0.011 0.000 1.058 16 V CA -0.407 61.782 62.300 -0.186 0.000 0.897 16 V CB 0.072 31.752 31.823 -0.240 0.000 1.052 16 V HN 0.349 nan 8.190 nan 0.000 0.480 17 I N 3.471 124.080 120.570 0.066 0.000 2.392 17 I HA 0.410 4.600 4.170 0.034 0.000 0.295 17 I C 0.412 176.566 176.117 0.061 0.000 0.985 17 I CA 0.172 61.504 61.300 0.054 0.000 1.221 17 I CB 1.849 39.880 38.000 0.052 0.000 1.366 17 I HN 0.454 nan 8.210 nan 0.000 0.467 18 S N 5.883 121.607 115.700 0.040 0.000 2.552 18 S HA 0.502 4.992 4.470 0.034 0.000 0.314 18 S C -0.842 173.774 174.600 0.026 0.000 1.099 18 S CA -0.460 57.759 58.200 0.032 0.000 1.070 18 S CB 1.222 64.436 63.200 0.023 0.000 0.998 18 S HN 0.350 nan 8.310 nan 0.000 0.474 19 L N 6.998 128.233 121.223 0.019 0.000 2.255 19 L HA 0.657 5.017 4.340 0.034 0.000 0.289 19 L C -0.435 176.443 176.870 0.013 0.000 1.046 19 L CA -0.301 54.548 54.840 0.015 0.000 0.816 19 L CB 0.808 42.872 42.059 0.008 0.000 1.197 19 L HN 0.454 nan 8.230 nan 0.000 0.427 20 V N 1.473 121.400 119.914 0.021 0.000 2.919 20 V HA 0.650 4.791 4.120 0.034 0.000 0.316 20 V C 0.258 176.365 176.094 0.022 0.000 1.077 20 V CA -0.247 62.063 62.300 0.017 0.000 0.977 20 V CB 1.812 33.643 31.823 0.014 0.000 1.039 20 V HN 0.769 nan 8.190 nan 0.000 0.441 21 D N 0.249 120.658 120.400 0.016 0.000 2.350 21 D HA 0.150 4.810 4.640 0.034 0.000 0.213 21 D C 0.300 176.617 176.300 0.028 0.000 1.031 21 D CA 0.356 54.366 54.000 0.018 0.000 0.861 21 D CB 0.019 40.825 40.800 0.009 0.000 0.926 21 D HN 0.865 nan 8.370 nan 0.000 0.520 22 K N -1.626 118.797 120.400 0.037 0.000 2.568 22 K HA 0.287 4.627 4.320 0.034 0.000 0.273 22 K C -1.548 175.106 176.600 0.091 0.000 0.951 22 K CA -1.145 55.180 56.287 0.063 0.000 0.854 22 K CB 0.770 33.297 32.500 0.045 0.000 1.424 22 K HN -0.139 nan 8.250 nan 0.000 0.427 23 Y N 3.686 123.983 120.300 -0.005 0.000 2.465 23 Y HA 0.148 4.719 4.550 0.035 0.000 0.331 23 Y C -1.958 173.940 175.900 -0.004 0.000 1.102 23 Y CA -1.446 56.651 58.100 -0.005 0.000 1.358 23 Y CB 0.609 39.066 38.460 -0.005 0.000 1.213 23 Y HN 0.484 nan 8.280 nan 0.000 0.525 24 P HA 0.096 nan 4.420 nan 0.000 0.271 24 P C -1.111 176.003 177.300 -0.311 0.000 1.216 24 P CA -0.349 62.553 63.100 -0.330 0.000 0.771 24 P CB 0.991 32.493 31.700 -0.329 0.000 0.864 25 K N 1.831 122.152 120.400 -0.131 0.000 2.295 25 K HA 0.048 4.388 4.320 0.034 0.000 0.270 25 K C 0.549 177.102 176.600 -0.079 0.000 1.011 25 K CA -0.309 55.939 56.287 -0.065 0.000 0.953 25 K CB 0.341 32.828 32.500 -0.023 0.000 0.956 25 K HN 0.466 nan 8.250 nan 0.000 0.477 26 E N 2.272 122.447 120.200 -0.042 0.000 2.467 26 E HA -0.173 4.198 4.350 0.034 0.000 0.264 26 E C -0.391 176.188 176.600 -0.035 0.000 1.020 26 E CA 0.724 57.102 56.400 -0.037 0.000 0.945 26 E CB 0.324 30.021 29.700 -0.005 0.000 0.942 26 E HN 0.695 nan 8.360 nan 0.000 0.449 27 D N 1.058 121.436 120.400 -0.037 0.000 3.076 27 D HA -0.208 4.452 4.640 0.034 0.000 0.218 27 D C -0.770 175.510 176.300 -0.033 0.000 1.156 27 D CA 1.403 55.386 54.000 -0.029 0.000 0.921 27 D CB -1.148 39.641 40.800 -0.018 0.000 1.113 27 D HN 0.443 nan 8.370 nan 0.000 0.418 28 S N -0.729 114.943 115.700 -0.047 0.000 2.786 28 S HA 0.703 5.193 4.470 0.034 0.000 0.307 28 S C -0.246 174.323 174.600 -0.052 0.000 1.121 28 S CA -0.413 57.759 58.200 -0.046 0.000 0.975 28 S CB 2.363 65.533 63.200 -0.050 0.000 1.220 28 S HN 0.311 nan 8.310 nan 0.000 0.550 29 E N 0.303 120.476 120.200 -0.046 0.000 2.317 29 E HA 0.526 4.896 4.350 0.034 0.000 0.270 29 E C -1.039 175.536 176.600 -0.041 0.000 0.899 29 E CA -0.793 55.580 56.400 -0.044 0.000 0.814 29 E CB 1.099 30.779 29.700 -0.033 0.000 1.296 29 E HN 0.822 nan 8.360 nan 0.000 0.404 30 I N 0.707 121.249 120.570 -0.047 0.000 2.892 30 I HA 0.647 4.837 4.170 0.034 0.000 0.306 30 I C -1.076 175.022 176.117 -0.032 0.000 1.078 30 I CA -1.309 59.967 61.300 -0.039 0.000 1.032 30 I CB 2.155 40.126 38.000 -0.048 0.000 1.229 30 I HN 0.485 nan 8.210 nan 0.000 0.435 31 R N 4.145 124.631 120.500 -0.024 0.000 2.294 31 R HA 0.498 4.858 4.340 0.034 0.000 0.319 31 R C -0.339 175.952 176.300 -0.015 0.000 0.984 31 R CA -0.540 55.548 56.100 -0.019 0.000 0.861 31 R CB 1.032 31.323 30.300 -0.015 0.000 1.104 31 R HN 0.997 nan 8.270 nan 0.000 0.451 32 C N 4.393 123.685 119.300 -0.012 0.000 2.652 32 C HA 0.206 4.686 4.460 0.034 0.000 0.412 32 C C 1.682 176.669 174.990 -0.005 0.000 1.294 32 C CA -1.011 58.003 59.018 -0.007 0.000 2.127 32 C CB -0.070 27.669 27.740 -0.002 0.000 2.691 32 C HN 0.857 nan 8.230 nan 0.000 0.615 33 L N 2.879 124.100 121.223 -0.002 0.000 2.027 33 L HA 0.097 4.457 4.340 0.034 0.000 0.206 33 L C 1.667 178.535 176.870 -0.003 0.000 1.074 33 L CA 2.308 57.146 54.840 -0.002 0.000 0.745 33 L CB -1.304 40.754 42.059 -0.001 0.000 0.898 33 L HN 1.129 nan 8.230 nan 0.000 0.433 34 S N -1.839 113.861 115.700 0.000 0.000 2.611 34 S HA 0.665 5.156 4.470 0.034 0.000 0.268 34 S C -1.205 173.401 174.600 0.009 0.000 1.156 34 S CA -0.987 57.213 58.200 0.000 0.000 0.817 34 S CB 2.110 65.309 63.200 -0.002 0.000 1.122 34 S HN 0.251 nan 8.310 nan 0.000 0.466 35 Q N 0.114 119.921 119.800 0.011 0.000 2.456 35 Q HA 0.817 5.178 4.340 0.034 0.000 0.284 35 Q C -1.202 174.822 176.000 0.040 0.000 1.061 35 Q CA -1.196 54.627 55.803 0.032 0.000 0.799 35 Q CB 2.503 31.263 28.738 0.037 0.000 1.445 35 Q HN 1.022 nan 8.270 nan 0.000 0.411 36 R N -0.406 120.150 120.500 0.093 0.000 2.690 36 R HA 0.572 4.933 4.340 0.034 0.000 0.269 36 R C -1.878 174.595 176.300 0.287 0.000 1.037 36 R CA -0.813 55.359 56.100 0.119 0.000 0.877 36 R CB 1.001 31.354 30.300 0.088 0.000 1.255 36 R HN 0.554 nan 8.270 nan 0.000 0.467 37 W N 1.089 122.366 121.300 -0.037 0.000 2.570 37 W HA 0.549 5.229 4.660 0.034 0.000 0.337 37 W C -0.272 176.296 176.519 0.082 0.000 1.067 37 W CA -0.496 56.813 57.345 -0.061 0.000 1.229 37 W CB 1.882 31.169 29.460 -0.287 0.000 1.355 37 W HN 0.617 nan 8.180 nan 0.000 0.555 38 Q N 1.675 121.650 119.800 0.291 0.000 2.345 38 Q HA 0.362 4.722 4.340 0.034 0.000 0.275 38 Q C -0.588 175.539 176.000 0.212 0.000 1.063 38 Q CA -1.106 54.856 55.803 0.265 0.000 0.819 38 Q CB 2.598 31.436 28.738 0.166 0.000 1.356 38 Q HN 0.490 nan 8.270 nan 0.000 0.418 39 R N 1.079 121.653 120.500 0.123 0.000 2.442 39 R HA 0.490 4.850 4.340 0.034 0.000 0.291 39 R C -0.316 175.926 176.300 -0.097 0.000 1.069 39 R CA 0.636 56.685 56.100 -0.084 0.000 1.022 39 R CB 0.348 30.420 30.300 -0.380 0.000 0.976 39 R HN 0.719 nan 8.270 nan 0.000 0.443 40 G N 1.170 109.899 108.800 -0.118 0.000 3.058 40 G HA2 0.613 4.593 3.960 0.034 0.000 0.282 40 G HA3 0.613 4.593 3.960 0.034 0.000 0.282 40 G C -0.582 174.257 174.900 -0.101 0.000 1.248 40 G CA -0.529 44.528 45.100 -0.072 0.000 0.822 40 G HN 0.944 nan 8.290 nan 0.000 0.579 41 G N -0.833 107.938 108.800 -0.048 0.000 2.777 41 G HA2 -0.091 3.889 3.960 0.034 0.000 0.686 41 G HA3 -0.091 3.889 3.960 0.034 0.000 0.686 41 G C 0.356 175.249 174.900 -0.012 0.000 1.177 41 G CA 0.355 45.438 45.100 -0.029 0.000 0.775 41 G HN 0.748 nan 8.290 nan 0.000 0.613 42 N N 0.795 119.507 118.700 0.020 0.000 2.043 42 N HA -0.054 4.706 4.740 0.034 0.000 0.193 42 N C 2.824 178.366 175.510 0.053 0.000 1.037 42 N CA 2.686 55.756 53.050 0.034 0.000 0.851 42 N CB -0.471 38.044 38.487 0.046 0.000 1.027 42 N HN 1.219 nan 8.380 nan 0.000 0.422 43 A N -0.095 122.794 122.820 0.115 0.000 1.969 43 A HA -0.100 4.241 4.320 0.034 0.000 0.218 43 A C 2.380 180.064 177.584 0.166 0.000 1.169 43 A CA 1.818 53.971 52.037 0.195 0.000 0.635 43 A CB -0.827 18.339 19.000 0.277 0.000 0.810 43 A HN 0.331 nan 8.150 nan 0.000 0.445 44 S N 0.157 115.874 115.700 0.028 0.000 2.368 44 S HA -0.183 4.307 4.470 0.034 0.000 0.225 44 S C 1.988 176.491 174.600 -0.161 0.000 1.030 44 S CA 1.572 59.685 58.200 -0.145 0.000 0.999 44 S CB -0.524 62.476 63.200 -0.334 0.000 0.844 44 S HN 0.638 nan 8.310 nan 0.000 0.459 45 N N 1.418 120.019 118.700 -0.164 0.000 2.084 45 N HA -0.017 4.743 4.740 0.034 0.000 0.190 45 N C 1.942 177.268 175.510 -0.307 0.000 1.030 45 N CA 1.587 54.466 53.050 -0.285 0.000 0.849 45 N CB -0.869 37.552 38.487 -0.110 0.000 1.012 45 N HN 0.398 nan 8.380 nan 0.000 0.423 46 S N 0.123 115.728 115.700 -0.158 0.000 2.419 46 S HA -0.093 4.397 4.470 0.034 0.000 0.233 46 S C 2.249 176.762 174.600 -0.146 0.000 1.016 46 S CA 0.623 58.727 58.200 -0.161 0.000 0.974 46 S CB -0.328 62.788 63.200 -0.139 0.000 0.786 46 S HN 0.434 nan 8.310 nan 0.000 0.492 47 C N 1.432 120.684 119.300 -0.080 0.000 2.440 47 C HA -0.033 4.448 4.460 0.034 0.000 0.278 47 C C 2.931 177.858 174.990 -0.106 0.000 1.295 47 C CA 0.899 59.898 59.018 -0.032 0.000 1.738 47 C CB -1.573 26.231 27.740 0.106 0.000 1.987 47 C HN 0.602 nan 8.230 nan 0.000 0.492 48 T N 0.955 115.371 114.554 -0.231 0.000 2.746 48 T HA -0.144 4.226 4.350 0.034 0.000 0.267 48 T C 1.826 176.346 174.700 -0.301 0.000 1.039 48 T CA 1.748 63.651 62.100 -0.329 0.000 1.142 48 T CB -0.269 68.208 68.868 -0.652 0.000 0.866 48 T HN 0.376 nan 8.240 nan 0.000 0.444 49 V N 1.305 121.020 119.914 -0.331 0.000 2.323 49 V HA -0.056 4.084 4.120 0.034 0.000 0.244 49 V C 2.513 178.471 176.094 -0.226 0.000 1.041 49 V CA 1.293 63.445 62.300 -0.245 0.000 1.025 49 V CB -0.732 30.965 31.823 -0.210 0.000 0.656 49 V HN 0.398 nan 8.190 nan 0.000 0.451 50 L N 0.498 121.597 121.223 -0.206 0.000 2.042 50 L HA -0.224 4.137 4.340 0.034 0.000 0.210 50 L C 2.803 179.561 176.870 -0.186 0.000 1.076 50 L CA 2.041 56.761 54.840 -0.200 0.000 0.749 50 L CB -0.713 41.281 42.059 -0.108 0.000 0.893 50 L HN 0.493 nan 8.230 nan 0.000 0.432 51 S N 0.289 115.912 115.700 -0.127 0.000 2.359 51 S HA -0.197 4.293 4.470 0.034 0.000 0.224 51 S C 2.006 176.536 174.600 -0.117 0.000 1.035 51 S CA 1.327 59.472 58.200 -0.091 0.000 1.018 51 S CB -0.357 62.807 63.200 -0.059 0.000 0.876 51 S HN 0.329 nan 8.310 nan 0.000 0.448 52 L N 0.774 121.914 121.223 -0.138 0.000 2.191 52 L HA 0.034 4.394 4.340 0.034 0.000 0.212 52 L C 2.127 178.900 176.870 -0.162 0.000 1.103 52 L CA 0.873 55.642 54.840 -0.118 0.000 0.769 52 L CB -0.389 41.615 42.059 -0.093 0.000 0.908 52 L HN 0.357 nan 8.230 nan 0.000 0.438 53 L N -0.756 120.296 121.223 -0.286 0.000 2.554 53 L HA 0.146 4.506 4.340 0.034 0.000 0.226 53 L C 1.407 178.050 176.870 -0.378 0.000 1.137 53 L CA 0.564 55.124 54.840 -0.467 0.000 0.863 53 L CB -0.403 41.046 42.059 -1.016 0.000 0.985 53 L HN 0.438 nan 8.230 nan 0.000 0.451 54 G N 0.159 108.841 108.800 -0.197 0.000 2.130 54 G HA2 -0.190 3.790 3.960 0.034 0.000 0.216 54 G HA3 -0.190 3.790 3.960 0.034 0.000 0.216 54 G C 0.169 175.087 174.900 0.031 0.000 0.999 54 G CA -0.100 44.968 45.100 -0.052 0.000 0.686 54 G HN 0.444 nan 8.290 nan 0.000 0.515 55 A N 0.669 123.490 122.820 0.002 0.000 2.253 55 A HA 0.770 5.110 4.320 0.034 0.000 0.316 55 A C -1.842 175.790 177.584 0.079 0.000 1.327 55 A CA -1.460 50.654 52.037 0.129 0.000 0.917 55 A CB 0.810 19.945 19.000 0.226 0.000 1.162 55 A HN 0.103 nan 8.150 nan 0.000 0.535 56 P HA 0.185 nan 4.420 nan 0.000 0.262 56 P C -0.138 177.225 177.300 0.104 0.000 1.182 56 P CA 0.261 63.413 63.100 0.087 0.000 0.761 56 P CB 0.094 31.851 31.700 0.094 0.000 0.795 57 C N 1.454 120.806 119.300 0.085 0.000 3.285 57 C HA 0.966 5.446 4.460 0.034 0.000 0.320 57 C C -0.858 174.177 174.990 0.075 0.000 1.411 57 C CA -1.109 57.959 59.018 0.083 0.000 1.429 57 C CB 1.285 29.049 27.740 0.041 0.000 1.812 57 C HN 0.631 nan 8.230 nan 0.000 0.454 58 A N 0.259 123.105 122.820 0.042 0.000 2.520 58 A HA 0.796 5.136 4.320 0.034 0.000 0.298 58 A C -1.377 176.183 177.584 -0.039 0.000 1.051 58 A CA -0.221 51.824 52.037 0.013 0.000 0.690 58 A CB 1.199 20.256 19.000 0.095 0.000 1.281 58 A HN 1.597 nan 8.150 nan 0.000 0.402 59 F N 2.125 121.912 119.950 -0.271 0.000 2.425 59 F HA 0.789 5.335 4.527 0.032 0.000 0.331 59 F C -0.182 175.458 175.800 -0.266 0.000 1.085 59 F CA -0.987 56.830 58.000 -0.306 0.000 1.028 59 F CB 1.632 40.294 39.000 -0.563 0.000 1.177 59 F HN 0.596 nan 8.300 nan 0.000 0.487 60 M N 5.850 124.673 119.600 -1.296 0.000 2.124 60 M HA 0.662 5.162 4.480 0.034 0.000 0.280 60 M C -1.214 174.176 176.300 -1.516 0.000 0.954 60 M CA -0.043 54.593 55.300 -1.106 0.000 0.958 60 M CB 1.287 33.579 32.600 -0.512 0.000 1.611 60 M HN 0.828 nan 8.290 nan 0.000 0.449 61 G N 1.678 109.724 108.800 -1.257 0.000 2.649 61 G HA2 0.532 4.513 3.960 0.034 0.000 0.290 61 G HA3 0.532 4.513 3.960 0.034 0.000 0.290 61 G C -1.681 173.090 174.900 -0.215 0.000 1.426 61 G CA -0.679 44.112 45.100 -0.516 0.000 0.794 61 G HN 0.600 nan 8.290 nan 0.000 0.483 62 S N -0.409 115.230 115.700 -0.102 0.000 2.593 62 S HA 0.665 5.155 4.470 0.034 0.000 0.269 62 S C 0.037 174.565 174.600 -0.120 0.000 1.334 62 S CA 0.185 58.319 58.200 -0.110 0.000 1.015 62 S CB 0.502 63.667 63.200 -0.059 0.000 0.912 62 S HN 0.469 nan 8.310 nan 0.000 0.541 63 M N 1.805 121.286 119.600 -0.199 0.000 2.319 63 M HA 0.280 4.780 4.480 0.034 0.000 0.265 63 M C -1.151 175.169 176.300 0.032 0.000 1.038 63 M CA -0.384 54.794 55.300 -0.204 0.000 0.946 63 M CB 1.721 33.963 32.600 -0.598 0.000 1.984 63 M HN 0.692 nan 8.290 nan 0.000 0.482 64 A N 4.681 127.588 122.820 0.145 0.000 2.328 64 A HA 0.810 5.150 4.320 0.034 0.000 0.284 64 A C -2.613 175.184 177.584 0.356 0.000 1.160 64 A CA -1.238 50.946 52.037 0.245 0.000 0.818 64 A CB -0.174 18.910 19.000 0.139 0.000 1.087 64 A HN 0.376 nan 8.150 nan 0.000 0.504 65 P HA 0.476 nan 4.420 nan 0.000 0.269 65 P C 0.510 177.881 177.300 0.118 0.000 1.209 65 P CA 0.604 63.847 63.100 0.238 0.000 0.776 65 P CB 1.090 32.795 31.700 0.010 0.000 0.876 66 G N 0.571 109.413 108.800 0.069 0.000 2.317 66 G HA2 0.048 4.029 3.960 0.034 0.000 0.293 66 G HA3 0.048 4.029 3.960 0.034 0.000 0.293 66 G C -0.207 174.675 174.900 -0.029 0.000 1.287 66 G CA -0.488 44.601 45.100 -0.018 0.000 0.850 66 G HN 0.485 nan 8.290 nan 0.000 0.515 67 H N -0.999 118.150 119.070 0.133 0.000 2.462 67 H HA 0.081 4.657 4.556 0.034 0.000 0.292 67 H C 2.594 178.050 175.328 0.214 0.000 1.049 67 H CA 1.608 57.750 56.048 0.156 0.000 1.334 67 H CB 0.177 30.019 29.762 0.133 0.000 1.404 67 H HN 0.214 nan 8.280 nan 0.000 0.544 68 V N 0.873 120.962 119.914 0.292 0.000 2.237 68 V HA -0.274 3.866 4.120 0.034 0.000 0.245 68 V C 2.654 178.926 176.094 0.297 0.000 1.046 68 V CA 1.776 64.227 62.300 0.253 0.000 1.007 68 V CB -1.104 30.793 31.823 0.124 0.000 0.638 68 V HN 0.573 nan 8.190 nan 0.000 0.445 69 A N 0.023 122.992 122.820 0.249 0.000 1.948 69 A HA -0.301 4.039 4.320 0.034 0.000 0.220 69 A C 1.918 179.686 177.584 0.307 0.000 1.177 69 A CA 2.246 54.453 52.037 0.284 0.000 0.636 69 A CB -0.753 18.479 19.000 0.386 0.000 0.815 69 A HN 0.578 nan 8.150 nan 0.000 0.449 70 D N -1.424 119.144 120.400 0.279 0.000 2.178 70 D HA -0.107 4.553 4.640 0.034 0.000 0.201 70 D C 1.514 177.967 176.300 0.255 0.000 0.980 70 D CA 1.181 55.325 54.000 0.241 0.000 0.842 70 D CB -0.345 40.574 40.800 0.198 0.000 0.948 70 D HN 0.564 nan 8.370 nan 0.000 0.472 71 F N 1.144 121.193 119.950 0.166 0.000 2.098 71 F HA -0.037 4.510 4.527 0.034 0.000 0.294 71 F C 2.020 177.868 175.800 0.081 0.000 1.107 71 F CA 0.949 59.038 58.000 0.147 0.000 1.234 71 F CB -0.370 38.764 39.000 0.224 0.000 1.002 71 F HN -0.153 nan 8.300 nan 0.000 0.472 72 L N -0.065 121.150 121.223 -0.013 0.000 2.043 72 L HA -0.252 4.108 4.340 0.034 0.000 0.212 72 L C 2.354 179.072 176.870 -0.252 0.000 1.075 72 L CA 1.356 56.037 54.840 -0.266 0.000 0.752 72 L CB -1.036 40.983 42.059 -0.066 0.000 0.891 72 L HN 0.103 nan 8.230 nan 0.000 0.432 73 V N -0.127 119.821 119.914 0.056 0.000 2.453 73 V HA -0.180 3.960 4.120 0.034 0.000 0.247 73 V C 2.682 178.834 176.094 0.096 0.000 1.048 73 V CA 1.529 63.961 62.300 0.220 0.000 1.049 73 V CB -0.739 31.272 31.823 0.315 0.000 0.672 73 V HN 0.461 nan 8.190 nan 0.000 0.457 74 A N -0.204 122.611 122.820 -0.009 0.000 2.070 74 A HA -0.262 4.078 4.320 0.034 0.000 0.220 74 A C 1.966 179.478 177.584 -0.121 0.000 1.159 74 A CA 2.077 54.093 52.037 -0.035 0.000 0.656 74 A CB -0.475 18.510 19.000 -0.024 0.000 0.800 74 A HN 0.600 nan 8.150 nan 0.000 0.453 75 D N -1.879 118.351 120.400 -0.284 0.000 2.201 75 D HA -0.008 4.652 4.640 0.034 0.000 0.209 75 D C 1.494 177.681 176.300 -0.187 0.000 0.961 75 D CA 0.622 54.418 54.000 -0.340 0.000 0.861 75 D CB -0.142 40.281 40.800 -0.627 0.000 0.997 75 D HN 0.257 nan 8.370 nan 0.000 0.486 76 F N 1.359 121.210 119.950 -0.165 0.000 2.065 76 F HA -0.033 4.514 4.527 0.033 0.000 0.298 76 F C 1.289 177.052 175.800 -0.062 0.000 1.112 76 F CA 1.161 59.093 58.000 -0.113 0.000 1.212 76 F CB -0.622 38.328 39.000 -0.083 0.000 0.975 76 F HN -0.183 nan 8.300 nan 0.000 0.476 77 R N -0.348 120.253 120.500 0.168 0.000 2.707 77 R HA 0.282 4.643 4.340 0.034 0.000 0.270 77 R C 1.351 177.674 176.300 0.038 0.000 1.083 77 R CA 0.300 56.452 56.100 0.087 0.000 1.182 77 R CB 0.491 30.836 30.300 0.075 0.000 1.084 77 R HN 0.118 nan 8.270 nan 0.000 0.528 78 R N -0.479 120.036 120.500 0.026 0.000 3.385 78 R HA -0.225 4.136 4.340 0.034 0.000 0.368 78 R C 1.112 177.413 176.300 0.001 0.000 0.508 78 R CA 1.480 57.584 56.100 0.006 0.000 1.497 78 R CB -0.766 29.526 30.300 -0.014 0.000 1.814 78 R HN 0.499 nan 8.270 nan 0.000 0.356 79 R N 0.075 120.580 120.500 0.007 0.000 2.265 79 R HA 0.251 4.612 4.340 0.034 0.000 0.194 79 R C 1.110 177.423 176.300 0.022 0.000 0.931 79 R CA 1.485 57.586 56.100 0.002 0.000 1.032 79 R CB 0.499 30.793 30.300 -0.011 0.000 0.980 79 R HN 0.612 nan 8.270 nan 0.000 0.497 80 G N -0.075 108.750 108.800 0.041 0.000 2.137 80 G HA2 -0.230 3.750 3.960 0.034 0.000 0.237 80 G HA3 -0.230 3.750 3.960 0.034 0.000 0.237 80 G C -0.289 174.641 174.900 0.050 0.000 1.002 80 G CA 0.252 45.376 45.100 0.041 0.000 0.702 80 G HN 0.144 nan 8.290 nan 0.000 0.515 81 V N 1.710 121.670 119.914 0.077 0.000 2.455 81 V HA 0.230 4.370 4.120 0.034 0.000 0.273 81 V C 0.848 176.943 176.094 0.003 0.000 1.045 81 V CA -0.456 61.876 62.300 0.054 0.000 0.976 81 V CB 1.583 33.480 31.823 0.124 0.000 0.993 81 V HN 0.447 nan 8.190 nan 0.000 0.475 82 D N 4.600 125.004 120.400 0.006 0.000 2.389 82 D HA -0.011 4.649 4.640 0.034 0.000 0.263 82 D C 0.936 177.200 176.300 -0.061 0.000 1.255 82 D CA 0.015 54.020 54.000 0.008 0.000 0.914 82 D CB 1.578 42.413 40.800 0.057 0.000 1.116 82 D HN 0.491 nan 8.370 nan 0.000 0.502 83 V N 1.693 121.564 119.914 -0.072 0.000 3.647 83 V HA -0.016 4.124 4.120 0.034 0.000 0.279 83 V C 1.907 177.994 176.094 -0.013 0.000 1.314 83 V CA 0.679 62.900 62.300 -0.132 0.000 1.125 83 V CB -0.495 31.255 31.823 -0.122 0.000 0.907 83 V HN 0.529 nan 8.190 nan 0.000 0.434 84 S N -0.122 115.600 115.700 0.036 0.000 2.626 84 S HA -0.149 4.342 4.470 0.034 0.000 0.245 84 S C 1.489 176.127 174.600 0.063 0.000 0.973 84 S CA 1.514 59.761 58.200 0.077 0.000 0.959 84 S CB -0.404 62.836 63.200 0.067 0.000 0.762 84 S HN 0.652 nan 8.310 nan 0.000 0.539 85 Q N 0.281 120.084 119.800 0.005 0.000 2.171 85 Q HA 0.387 4.747 4.340 0.034 0.000 0.218 85 Q C -0.420 175.516 176.000 -0.107 0.000 0.822 85 Q CA -0.142 55.649 55.803 -0.020 0.000 0.987 85 Q CB 0.944 29.676 28.738 -0.011 0.000 1.144 85 Q HN 0.462 nan 8.270 nan 0.000 0.494 86 V N 1.737 121.563 119.914 -0.146 0.000 2.599 86 V HA 0.118 4.258 4.120 0.034 0.000 0.300 86 V C 0.508 176.437 176.094 -0.274 0.000 1.034 86 V CA 0.234 62.344 62.300 -0.317 0.000 1.115 86 V CB 0.722 32.218 31.823 -0.545 0.000 0.934 86 V HN 0.295 nan 8.190 nan 0.000 0.485 87 A N 6.265 128.931 122.820 -0.258 0.000 2.915 87 A HA 0.278 4.618 4.320 0.034 0.000 0.292 87 A C -0.214 177.303 177.584 -0.111 0.000 1.632 87 A CA -0.524 51.442 52.037 -0.119 0.000 1.337 87 A CB -0.701 18.247 19.000 -0.086 0.000 1.111 87 A HN 0.836 nan 8.150 nan 0.000 0.569 88 W N 1.365 122.678 121.300 0.022 0.000 2.505 88 W HA 0.262 4.943 4.660 0.035 0.000 0.332 88 W C 0.827 177.359 176.519 0.021 0.000 1.434 88 W CA 0.371 57.734 57.345 0.030 0.000 1.320 88 W CB 0.373 29.849 29.460 0.027 0.000 1.363 88 W HN 0.567 nan 8.180 nan 0.000 0.565 89 Q N 1.423 121.369 119.800 0.244 0.000 2.212 89 Q HA 0.329 4.689 4.340 0.034 0.000 0.238 89 Q C 0.735 176.827 176.000 0.154 0.000 0.955 89 Q CA 0.015 55.907 55.803 0.149 0.000 0.906 89 Q CB 1.703 30.493 28.738 0.086 0.000 1.215 89 Q HN 0.420 nan 8.270 nan 0.000 0.478 90 S N -0.294 115.464 115.700 0.097 0.000 2.748 90 S HA 0.224 4.714 4.470 0.034 0.000 0.241 90 S C -0.313 174.323 174.600 0.060 0.000 1.064 90 S CA 0.015 58.260 58.200 0.076 0.000 0.892 90 S CB 0.238 63.471 63.200 0.055 0.000 0.810 90 S HN 0.354 nan 8.310 nan 0.000 0.555 91 K N 1.768 122.197 120.400 0.048 0.000 2.326 91 K HA 0.468 4.809 4.320 0.034 0.000 0.275 91 K C 0.431 177.054 176.600 0.039 0.000 1.018 91 K CA 0.518 56.828 56.287 0.037 0.000 0.962 91 K CB 0.340 32.856 32.500 0.026 0.000 0.953 91 K HN 0.431 nan 8.250 nan 0.000 0.475 92 G N 2.540 111.361 108.800 0.035 0.000 2.712 92 G HA2 -0.188 3.792 3.960 0.034 0.000 0.686 92 G HA3 -0.188 3.792 3.960 0.034 0.000 0.686 92 G C -1.351 173.576 174.900 0.045 0.000 1.321 92 G CA -0.907 44.211 45.100 0.030 0.000 0.813 92 G HN 0.645 nan 8.290 nan 0.000 0.599 93 D N -0.323 120.102 120.400 0.042 0.000 2.268 93 D HA 0.588 5.248 4.640 0.034 0.000 0.249 93 D C 1.009 177.330 176.300 0.035 0.000 1.008 93 D CA 0.241 54.276 54.000 0.058 0.000 0.939 93 D CB 1.188 42.037 40.800 0.082 0.000 1.170 93 D HN 0.735 nan 8.370 nan 0.000 0.468 94 T N -1.099 113.485 114.554 0.049 0.000 2.930 94 T HA 0.343 4.713 4.350 0.034 0.000 0.306 94 T C -2.352 172.349 174.700 0.002 0.000 1.045 94 T CA -1.431 60.685 62.100 0.026 0.000 1.134 94 T CB 0.573 69.469 68.868 0.046 0.000 0.961 94 T HN 0.011 nan 8.240 nan 0.000 0.545 95 P HA 0.367 nan 4.420 nan 0.000 0.272 95 P C -0.779 176.503 177.300 -0.031 0.000 1.240 95 P CA -0.457 62.608 63.100 -0.058 0.000 0.791 95 P CB 0.643 32.295 31.700 -0.080 0.000 0.978 96 S N -1.067 114.631 115.700 -0.003 0.000 2.570 96 S HA 0.691 5.181 4.470 0.034 0.000 0.270 96 S C -1.046 173.539 174.600 -0.025 0.000 1.149 96 S CA -0.727 57.440 58.200 -0.054 0.000 0.837 96 S CB 1.116 64.246 63.200 -0.117 0.000 1.124 96 S HN 0.220 nan 8.310 nan 0.000 0.465 97 S N 0.454 116.113 115.700 -0.068 0.000 2.513 97 S HA 0.617 5.107 4.470 0.034 0.000 0.299 97 S C -0.702 173.864 174.600 -0.057 0.000 1.087 97 S CA -0.586 57.591 58.200 -0.039 0.000 1.012 97 S CB 1.163 64.343 63.200 -0.032 0.000 1.044 97 S HN 0.888 nan 8.310 nan 0.000 0.485 98 C N 2.690 121.973 119.300 -0.028 0.000 2.415 98 C HA 0.532 5.012 4.460 0.034 0.000 0.369 98 C C 0.206 175.196 174.990 -0.001 0.000 1.279 98 C CA -0.598 58.407 59.018 -0.021 0.000 1.886 98 C CB -1.179 26.555 27.740 -0.011 0.000 2.468 98 C HN 0.856 nan 8.230 nan 0.000 0.553 99 C N 5.303 124.605 119.300 0.003 0.000 2.322 99 C HA 0.511 4.991 4.460 0.034 0.000 0.324 99 C C -0.052 174.959 174.990 0.034 0.000 1.249 99 C CA -0.657 58.372 59.018 0.018 0.000 1.453 99 C CB -0.598 27.147 27.740 0.008 0.000 2.145 99 C HN 0.743 nan 8.230 nan 0.000 0.466 100 I N 4.336 124.943 120.570 0.061 0.000 2.312 100 I HA 0.389 4.580 4.170 0.034 0.000 0.290 100 I C -0.269 175.899 176.117 0.086 0.000 1.008 100 I CA -0.007 61.343 61.300 0.083 0.000 1.226 100 I CB 0.680 38.760 38.000 0.134 0.000 1.371 100 I HN 0.538 nan 8.210 nan 0.000 0.468 101 I N 6.182 126.785 120.570 0.055 0.000 2.339 101 I HA 0.205 4.396 4.170 0.034 0.000 0.290 101 I C 0.132 176.276 176.117 0.046 0.000 0.994 101 I CA -0.559 60.762 61.300 0.035 0.000 1.191 101 I CB 1.239 39.243 38.000 0.006 0.000 1.343 101 I HN 0.512 nan 8.210 nan 0.000 0.458 102 N N 6.152 124.881 118.700 0.048 0.000 2.415 102 N HA 0.028 4.788 4.740 0.034 0.000 0.246 102 N C 0.474 175.998 175.510 0.023 0.000 1.078 102 N CA 0.324 53.407 53.050 0.056 0.000 0.942 102 N CB 0.512 39.036 38.487 0.061 0.000 1.140 102 N HN 0.584 nan 8.380 nan 0.000 0.501 103 N N 1.941 120.653 118.700 0.020 0.000 2.521 103 N HA -0.098 4.663 4.740 0.034 0.000 0.188 103 N C 0.557 176.070 175.510 0.005 0.000 1.146 103 N CA 0.440 53.494 53.050 0.006 0.000 0.893 103 N CB 0.363 38.853 38.487 0.004 0.000 0.975 103 N HN 0.578 nan 8.380 nan 0.000 0.451 104 S N -0.469 115.237 115.700 0.011 0.000 2.517 104 S HA 0.042 4.532 4.470 0.034 0.000 0.214 104 S C 0.875 175.477 174.600 0.003 0.000 0.991 104 S CA -0.002 58.202 58.200 0.008 0.000 0.906 104 S CB -0.106 63.102 63.200 0.014 0.000 0.789 104 S HN 0.571 nan 8.310 nan 0.000 0.513 105 N N -1.001 117.699 118.700 -0.000 0.000 2.039 105 N HA 0.189 4.950 4.740 0.034 0.000 0.228 105 N C 1.064 176.564 175.510 -0.017 0.000 1.369 105 N CA 0.135 53.180 53.050 -0.008 0.000 0.806 105 N CB 0.247 38.729 38.487 -0.009 0.000 1.190 105 N HN 0.445 nan 8.380 nan 0.000 0.506 106 G N 1.447 110.237 108.800 -0.017 0.000 2.196 106 G HA2 -0.331 3.649 3.960 0.034 0.000 0.268 106 G HA3 -0.331 3.649 3.960 0.034 0.000 0.268 106 G C -0.160 174.720 174.900 -0.034 0.000 0.975 106 G CA 0.275 45.359 45.100 -0.027 0.000 0.648 106 G HN 0.474 nan 8.290 nan 0.000 0.538 107 N N 0.720 119.398 118.700 -0.037 0.000 2.353 107 N HA 0.274 5.034 4.740 0.034 0.000 0.248 107 N C 0.670 176.152 175.510 -0.046 0.000 1.240 107 N CA 0.560 53.575 53.050 -0.059 0.000 0.862 107 N CB 0.464 38.895 38.487 -0.093 0.000 1.086 107 N HN 0.723 nan 8.380 nan 0.000 0.453 108 R N 0.556 121.024 120.500 -0.054 0.000 2.575 108 R HA 0.463 4.823 4.340 0.034 0.000 0.293 108 R C -1.474 174.806 176.300 -0.033 0.000 0.983 108 R CA -0.422 55.661 56.100 -0.028 0.000 0.887 108 R CB 0.219 30.504 30.300 -0.025 0.000 1.184 108 R HN 0.314 nan 8.270 nan 0.000 0.445 109 T N 4.984 119.542 114.554 0.006 0.000 2.807 109 T HA 0.581 4.951 4.350 0.034 0.000 0.279 109 T C 0.000 174.726 174.700 0.043 0.000 0.993 109 T CA -0.478 61.634 62.100 0.021 0.000 0.970 109 T CB 1.001 69.933 68.868 0.108 0.000 0.950 109 T HN 0.523 nan 8.240 nan 0.000 0.441 110 I N 2.884 123.470 120.570 0.026 0.000 2.439 110 I HA 0.375 4.565 4.170 0.034 0.000 0.285 110 I C -0.646 175.485 176.117 0.023 0.000 1.021 110 I CA -1.044 60.269 61.300 0.020 0.000 1.091 110 I CB 2.037 40.041 38.000 0.006 0.000 1.242 110 I HN 0.268 nan 8.210 nan 0.000 0.439 111 V N 7.199 127.128 119.914 0.025 0.000 2.304 111 V HA 0.290 4.430 4.120 0.034 0.000 0.269 111 V C 0.130 176.239 176.094 0.024 0.000 1.036 111 V CA -0.420 61.895 62.300 0.026 0.000 0.840 111 V CB 1.502 33.341 31.823 0.026 0.000 1.036 111 V HN 0.528 nan 8.190 nan 0.000 0.466 112 L N 4.939 126.177 121.223 0.025 0.000 2.276 112 L HA 0.457 4.818 4.340 0.034 0.000 0.286 112 L C 0.043 176.953 176.870 0.065 0.000 1.061 112 L CA -0.606 54.250 54.840 0.026 0.000 0.807 112 L CB 0.911 42.970 42.059 -0.000 0.000 1.177 112 L HN 0.762 nan 8.230 nan 0.000 0.429 113 H N 3.838 122.889 119.070 -0.032 0.000 2.788 113 H HA 0.168 4.744 4.556 0.034 0.000 0.254 113 H C -0.644 174.669 175.328 -0.026 0.000 1.541 113 H CA -0.594 55.437 56.048 -0.028 0.000 1.295 113 H CB 0.027 29.769 29.762 -0.034 0.000 1.592 113 H HN 0.433 nan 8.280 nan 0.000 0.545 114 D N 3.669 123.942 120.400 -0.212 0.000 2.348 114 D HA 0.003 4.663 4.640 0.034 0.000 0.259 114 D C 0.271 176.351 176.300 -0.368 0.000 1.296 114 D CA 0.090 53.948 54.000 -0.237 0.000 0.931 114 D CB 0.366 41.095 40.800 -0.119 0.000 1.067 114 D HN 0.724 nan 8.370 nan 0.000 0.503 115 T N -0.017 114.275 114.554 -0.436 0.000 2.748 115 T HA 0.040 4.411 4.350 0.034 0.000 0.304 115 T C 1.630 176.234 174.700 -0.159 0.000 1.041 115 T CA -0.129 61.762 62.100 -0.349 0.000 1.033 115 T CB 0.793 69.526 68.868 -0.225 0.000 0.995 115 T HN 0.239 nan 8.240 nan 0.000 0.536 116 S N 0.200 115.845 115.700 -0.092 0.000 2.507 116 S HA -0.027 4.463 4.470 0.034 0.000 0.235 116 S C 0.927 175.503 174.600 -0.040 0.000 0.988 116 S CA -0.282 57.888 58.200 -0.051 0.000 0.944 116 S CB -0.903 62.283 63.200 -0.022 0.000 0.762 116 S HN 0.668 nan 8.310 nan 0.000 0.526 117 L N 3.668 124.867 121.223 -0.040 0.000 2.769 117 L HA 0.070 4.430 4.340 0.034 0.000 0.293 117 L C -2.286 174.567 176.870 -0.029 0.000 1.224 117 L CA -0.303 54.523 54.840 -0.024 0.000 0.906 117 L CB -0.181 41.863 42.059 -0.024 0.000 1.193 117 L HN 0.168 nan 8.230 nan 0.000 0.488 118 P HA 0.254 nan 4.420 nan 0.000 0.288 118 P C -1.360 175.921 177.300 -0.032 0.000 1.267 118 P CA -0.654 62.432 63.100 -0.023 0.000 0.815 118 P CB 0.810 32.503 31.700 -0.012 0.000 0.989 119 D N 0.926 121.301 120.400 -0.041 0.000 2.382 119 D HA 0.034 4.695 4.640 0.034 0.000 0.245 119 D C 0.365 176.628 176.300 -0.062 0.000 1.120 119 D CA -0.228 53.739 54.000 -0.056 0.000 0.890 119 D CB 0.615 41.377 40.800 -0.064 0.000 1.201 119 D HN 0.057 nan 8.370 nan 0.000 0.433 120 V N 1.896 121.759 119.914 -0.085 0.000 2.752 120 V HA 0.087 4.227 4.120 0.034 0.000 0.306 120 V C 0.285 176.332 176.094 -0.078 0.000 1.099 120 V CA 0.684 62.930 62.300 -0.091 0.000 1.240 120 V CB 0.391 32.126 31.823 -0.146 0.000 0.887 120 V HN 0.736 nan 8.190 nan 0.000 0.499 121 S N 4.922 120.597 115.700 -0.041 0.000 2.677 121 S HA 0.770 5.261 4.470 0.034 0.000 0.304 121 S C 1.047 175.657 174.600 0.017 0.000 1.108 121 S CA -0.249 57.936 58.200 -0.026 0.000 0.944 121 S CB 1.686 64.877 63.200 -0.014 0.000 1.127 121 S HN 1.643 nan 8.310 nan 0.000 0.511 122 A N 1.178 124.010 122.820 0.020 0.000 1.958 122 A HA -0.076 4.264 4.320 0.034 0.000 0.221 122 A C 2.052 179.693 177.584 0.095 0.000 1.178 122 A CA 2.658 54.740 52.037 0.075 0.000 0.642 122 A CB -1.999 17.025 19.000 0.040 0.000 0.816 122 A HN 0.941 nan 8.150 nan 0.000 0.453 123 T N -0.021 114.563 114.554 0.051 0.000 2.770 123 T HA -0.094 4.276 4.350 0.034 0.000 0.263 123 T C 1.419 176.145 174.700 0.043 0.000 1.039 123 T CA 1.506 63.628 62.100 0.036 0.000 1.142 123 T CB -0.573 68.307 68.868 0.020 0.000 0.868 123 T HN 0.627 nan 8.240 nan 0.000 0.435 124 D N 0.826 121.256 120.400 0.051 0.000 2.133 124 D HA -0.107 4.553 4.640 0.034 0.000 0.195 124 D C 1.587 177.945 176.300 0.096 0.000 0.997 124 D CA 0.915 54.946 54.000 0.052 0.000 0.840 124 D CB -0.294 40.525 40.800 0.031 0.000 0.947 124 D HN 0.249 nan 8.370 nan 0.000 0.452 125 F N 1.416 121.334 119.950 -0.054 0.000 2.128 125 F HA -0.031 4.516 4.527 0.034 0.000 0.295 125 F C 2.064 177.845 175.800 -0.032 0.000 1.100 125 F CA 0.917 58.883 58.000 -0.056 0.000 1.260 125 F CB -0.373 38.584 39.000 -0.072 0.000 1.009 125 F HN -0.234 nan 8.300 nan 0.000 0.476 126 E N 0.883 121.029 120.200 -0.090 0.000 2.483 126 E HA -0.257 4.113 4.350 0.034 0.000 0.205 126 E C 1.568 178.072 176.600 -0.160 0.000 1.075 126 E CA 1.033 57.334 56.400 -0.164 0.000 0.889 126 E CB -0.542 29.129 29.700 -0.049 0.000 0.816 126 E HN 0.428 nan 8.360 nan 0.000 0.567 127 K N -0.601 119.720 120.400 -0.132 0.000 2.373 127 K HA 0.174 4.514 4.320 0.034 0.000 0.202 127 K C -0.760 175.785 176.600 -0.091 0.000 1.025 127 K CA -0.108 56.131 56.287 -0.079 0.000 1.115 127 K CB 0.669 33.153 32.500 -0.026 0.000 0.858 127 K HN -0.070 nan 8.250 nan 0.000 0.525 128 V N 1.437 121.247 119.914 -0.173 0.000 2.547 128 V HA 0.091 4.232 4.120 0.034 0.000 0.299 128 V C -0.602 175.412 176.094 -0.134 0.000 1.040 128 V CA -0.877 61.355 62.300 -0.114 0.000 0.913 128 V CB 1.640 33.431 31.823 -0.052 0.000 0.992 128 V HN 0.125 nan 8.190 nan 0.000 0.449 129 D N 3.631 123.979 120.400 -0.087 0.000 2.470 129 D HA 0.166 4.827 4.640 0.034 0.000 0.226 129 D C 1.216 177.400 176.300 -0.193 0.000 1.196 129 D CA 0.084 54.005 54.000 -0.132 0.000 0.979 129 D CB 0.316 41.035 40.800 -0.135 0.000 1.059 129 D HN 0.464 nan 8.370 nan 0.000 0.515 130 L N 2.195 123.316 121.223 -0.171 0.000 2.351 130 L HA -0.175 4.186 4.340 0.034 0.000 0.220 130 L C 2.285 179.018 176.870 -0.229 0.000 1.127 130 L CA 1.423 56.151 54.840 -0.187 0.000 0.786 130 L CB -0.924 40.855 42.059 -0.466 0.000 0.914 130 L HN 0.455 nan 8.230 nan 0.000 0.443 131 T N -3.732 110.708 114.554 -0.190 0.000 3.113 131 T HA -0.125 4.245 4.350 0.034 0.000 0.263 131 T C 1.503 176.082 174.700 -0.203 0.000 1.143 131 T CA 0.560 62.597 62.100 -0.106 0.000 1.090 131 T CB -0.092 68.756 68.868 -0.033 0.000 0.922 131 T HN 0.486 nan 8.240 nan 0.000 0.521 132 Q N -0.165 119.348 119.800 -0.479 0.000 2.424 132 Q HA 0.254 4.614 4.340 0.034 0.000 0.204 132 Q C -0.646 175.089 176.000 -0.442 0.000 0.933 132 Q CA 0.217 55.671 55.803 -0.581 0.000 0.929 132 Q CB 0.155 28.345 28.738 -0.914 0.000 1.037 132 Q HN 0.528 nan 8.270 nan 0.000 0.511 133 F N 0.770 120.733 119.950 0.022 0.000 2.482 133 F HA 0.271 4.818 4.527 0.034 0.000 0.331 133 F C 0.876 176.719 175.800 0.071 0.000 1.115 133 F CA -1.560 56.473 58.000 0.054 0.000 0.955 133 F CB 1.453 40.483 39.000 0.050 0.000 1.136 133 F HN -0.142 nan 8.300 nan 0.000 0.452 134 K N 1.029 121.619 120.400 0.318 0.000 2.262 134 K HA 0.070 4.411 4.320 0.034 0.000 0.200 134 K C -0.078 176.693 176.600 0.285 0.000 1.049 134 K CA 0.465 56.901 56.287 0.247 0.000 0.979 134 K CB 0.945 33.582 32.500 0.229 0.000 0.773 134 K HN 0.494 nan 8.250 nan 0.000 0.474 135 W N 1.112 122.491 121.300 0.130 0.000 3.138 135 W HA 0.506 5.176 4.660 0.016 0.000 0.331 135 W C -1.903 174.639 176.519 0.038 0.000 1.166 135 W CA -1.252 56.145 57.345 0.087 0.000 1.212 135 W CB 1.531 31.038 29.460 0.077 0.000 1.399 135 W HN -0.178 nan 8.180 nan 0.000 0.514 136 I N 4.738 125.402 120.570 0.157 0.000 2.439 136 I HA 0.078 4.269 4.170 0.034 0.000 0.285 136 I C -0.742 175.550 176.117 0.292 0.000 1.021 136 I CA -0.762 60.630 61.300 0.154 0.000 1.091 136 I CB 1.966 39.972 38.000 0.010 0.000 1.242 136 I HN 0.305 nan 8.210 nan 0.000 0.439 137 H N 6.873 126.089 119.070 0.244 0.000 2.467 137 H HA 0.618 5.193 4.556 0.032 0.000 0.326 137 H C -1.294 174.051 175.328 0.028 0.000 1.094 137 H CA -0.192 55.982 56.048 0.210 0.000 1.253 137 H CB 1.239 31.119 29.762 0.198 0.000 1.439 137 H HN 0.441 nan 8.280 nan 0.000 0.479 138 I N 4.359 124.622 120.570 -0.512 0.000 2.382 138 I HA 0.113 4.303 4.170 0.034 0.000 0.286 138 I C -0.145 175.655 176.117 -0.528 0.000 1.002 138 I CA -0.466 60.557 61.300 -0.462 0.000 1.135 138 I CB 1.506 39.307 38.000 -0.332 0.000 1.288 138 I HN 0.655 nan 8.210 nan 0.000 0.448 139 E N 5.953 125.928 120.200 -0.375 0.000 2.166 139 E HA 0.214 4.584 4.350 0.034 0.000 0.279 139 E C 0.432 176.942 176.600 -0.151 0.000 1.095 139 E CA -0.509 55.771 56.400 -0.201 0.000 0.888 139 E CB 0.707 30.363 29.700 -0.074 0.000 1.041 139 E HN 0.810 nan 8.360 nan 0.000 0.414 140 G N 4.848 113.576 108.800 -0.121 0.000 2.209 140 G HA2 -0.115 3.865 3.960 0.034 0.000 0.271 140 G HA3 -0.115 3.865 3.960 0.034 0.000 0.271 140 G C 0.287 175.141 174.900 -0.076 0.000 1.111 140 G CA 0.083 45.124 45.100 -0.099 0.000 1.092 140 G HN 0.723 nan 8.290 nan 0.000 0.416 141 R N 2.074 122.519 120.500 -0.091 0.000 3.069 141 R HA 0.066 4.426 4.340 0.034 0.000 0.141 141 R C 0.340 176.594 176.300 -0.076 0.000 1.845 141 R CA -0.096 55.959 56.100 -0.075 0.000 1.419 141 R CB 0.096 30.352 30.300 -0.072 0.000 1.346 141 R HN 0.533 nan 8.270 nan 0.000 0.467 142 N N 1.724 120.372 118.700 -0.087 0.000 2.663 142 N HA 0.128 4.888 4.740 0.034 0.000 0.250 142 N C 0.204 175.659 175.510 -0.092 0.000 1.129 142 N CA 0.413 53.414 53.050 -0.081 0.000 0.995 142 N CB 1.380 39.821 38.487 -0.077 0.000 1.324 142 N HN 0.457 nan 8.380 nan 0.000 0.512 143 A N 3.251 126.023 122.820 -0.079 0.000 1.829 143 A HA -0.254 4.086 4.320 0.034 0.000 0.216 143 A C 2.243 179.773 177.584 -0.090 0.000 1.207 143 A CA 2.459 54.447 52.037 -0.081 0.000 0.622 143 A CB -1.354 17.617 19.000 -0.048 0.000 0.846 143 A HN 0.747 nan 8.150 nan 0.000 0.447 144 S N -0.065 115.599 115.700 -0.061 0.000 2.392 144 S HA -0.279 4.211 4.470 0.034 0.000 0.232 144 S C 1.691 176.251 174.600 -0.067 0.000 1.041 144 S CA 1.935 60.104 58.200 -0.051 0.000 1.026 144 S CB -0.489 62.693 63.200 -0.029 0.000 0.845 144 S HN 0.621 nan 8.310 nan 0.000 0.465 145 E N 1.254 121.411 120.200 -0.072 0.000 2.274 145 E HA -0.010 4.360 4.350 0.034 0.000 0.194 145 E C 2.116 178.651 176.600 -0.108 0.000 0.996 145 E CA 0.947 57.303 56.400 -0.072 0.000 0.840 145 E CB -0.221 29.441 29.700 -0.064 0.000 0.772 145 E HN 0.762 nan 8.360 nan 0.000 0.491 146 Q N -1.015 118.694 119.800 -0.152 0.000 2.297 146 Q HA 0.056 4.417 4.340 0.034 0.000 0.203 146 Q C 2.064 177.904 176.000 -0.268 0.000 0.931 146 Q CA 0.635 56.305 55.803 -0.222 0.000 0.885 146 Q CB 0.391 28.986 28.738 -0.238 0.000 0.991 146 Q HN 0.145 nan 8.270 nan 0.000 0.498 147 V N 1.916 121.664 119.914 -0.277 0.000 2.453 147 V HA -0.314 3.827 4.120 0.034 0.000 0.252 147 V C 2.026 177.950 176.094 -0.284 0.000 1.068 147 V CA 1.815 63.859 62.300 -0.426 0.000 1.070 147 V CB -0.384 31.265 31.823 -0.291 0.000 0.664 147 V HN 0.313 nan 8.190 nan 0.000 0.461 148 K N -0.424 119.892 120.400 -0.140 0.000 2.025 148 K HA -0.100 4.240 4.320 0.034 0.000 0.207 148 K C 2.109 178.714 176.600 0.009 0.000 1.049 148 K CA 1.604 57.865 56.287 -0.044 0.000 0.933 148 K CB -0.284 32.209 32.500 -0.011 0.000 0.714 148 K HN 0.448 nan 8.250 nan 0.000 0.438 149 M N 0.905 120.500 119.600 -0.009 0.000 2.267 149 M HA -0.154 4.346 4.480 0.034 0.000 0.263 149 M C 2.101 178.462 176.300 0.101 0.000 1.063 149 M CA 1.503 56.881 55.300 0.130 0.000 1.090 149 M CB -0.595 31.743 32.600 -0.438 0.000 1.392 149 M HN 0.089 nan 8.290 nan 0.000 0.422 150 L N 0.194 121.357 121.223 -0.100 0.000 2.072 150 L HA -0.170 4.190 4.340 0.034 0.000 0.205 150 L C 2.902 179.804 176.870 0.053 0.000 1.079 150 L CA 1.031 55.817 54.840 -0.090 0.000 0.752 150 L CB -0.662 41.174 42.059 -0.372 0.000 0.906 150 L HN 0.400 nan 8.230 nan 0.000 0.436 151 Q N -0.013 119.815 119.800 0.046 0.000 2.084 151 Q HA -0.270 4.090 4.340 0.034 0.000 0.202 151 Q C 2.183 178.247 176.000 0.107 0.000 0.978 151 Q CA 1.378 57.250 55.803 0.115 0.000 0.844 151 Q CB -0.456 28.340 28.738 0.095 0.000 0.898 151 Q HN 0.473 nan 8.270 nan 0.000 0.426 152 R N 1.174 121.742 120.500 0.112 0.000 2.091 152 R HA -0.140 4.220 4.340 0.034 0.000 0.238 152 R C 2.255 178.625 176.300 0.117 0.000 1.136 152 R CA 1.362 57.524 56.100 0.103 0.000 0.959 152 R CB -0.203 30.152 30.300 0.091 0.000 0.856 152 R HN 0.274 nan 8.270 nan 0.000 0.437 153 I N 0.750 121.412 120.570 0.153 0.000 2.315 153 I HA -0.225 3.966 4.170 0.034 0.000 0.248 153 I C 1.726 177.923 176.117 0.133 0.000 1.117 153 I CA 0.981 62.361 61.300 0.133 0.000 1.404 153 I CB -0.470 37.609 38.000 0.132 0.000 1.071 153 I HN 0.142 nan 8.210 nan 0.000 0.419 154 D N 1.625 122.096 120.400 0.118 0.000 2.087 154 D HA -0.197 4.464 4.640 0.034 0.000 0.192 154 D C 2.325 178.678 176.300 0.089 0.000 0.993 154 D CA 1.857 55.916 54.000 0.098 0.000 0.828 154 D CB -0.363 40.499 40.800 0.103 0.000 0.968 154 D HN 0.326 nan 8.370 nan 0.000 0.448 155 A N 0.569 123.443 122.820 0.089 0.000 1.881 155 A HA -0.325 4.016 4.320 0.034 0.000 0.219 155 A C 2.097 179.726 177.584 0.075 0.000 1.215 155 A CA 2.616 54.694 52.037 0.069 0.000 0.648 155 A CB -1.464 17.575 19.000 0.064 0.000 0.832 155 A HN 0.527 nan 8.150 nan 0.000 0.455 156 H N -0.245 118.830 119.070 0.008 0.000 2.426 156 H HA -0.137 4.438 4.556 0.033 0.000 0.298 156 H C 1.941 177.270 175.328 0.001 0.000 1.107 156 H CA 2.116 58.164 56.048 -0.001 0.000 1.298 156 H CB -0.326 29.434 29.762 -0.003 0.000 1.377 156 H HN 0.694 nan 8.280 nan 0.000 0.519 157 N N -0.903 117.878 118.700 0.135 0.000 2.080 157 N HA -0.180 4.581 4.740 0.034 0.000 0.189 157 N C 2.001 177.498 175.510 -0.023 0.000 1.036 157 N CA 1.864 54.953 53.050 0.066 0.000 0.846 157 N CB -0.147 38.386 38.487 0.078 0.000 1.015 157 N HN 0.557 nan 8.380 nan 0.000 0.423 158 T N 0.219 114.767 114.554 -0.010 0.000 2.653 158 T HA -0.264 4.106 4.350 0.034 0.000 0.267 158 T C 1.350 176.017 174.700 -0.055 0.000 1.037 158 T CA 1.283 63.369 62.100 -0.024 0.000 1.159 158 T CB -0.569 68.292 68.868 -0.011 0.000 0.859 158 T HN 0.212 nan 8.240 nan 0.000 0.449 159 R N 1.870 122.313 120.500 -0.094 0.000 2.823 159 R HA 0.260 4.620 4.340 0.034 0.000 0.250 159 R C -0.023 176.182 176.300 -0.158 0.000 1.332 159 R CA 0.071 56.099 56.100 -0.120 0.000 1.259 159 R CB -0.006 30.213 30.300 -0.136 0.000 1.225 159 R HN 0.522 nan 8.270 nan 0.000 0.545 160 Q N 0.733 120.460 119.800 -0.122 0.000 2.309 160 Q HA 0.306 4.666 4.340 0.034 0.000 0.273 160 Q C -2.710 173.259 176.000 -0.053 0.000 1.040 160 Q CA -2.238 53.500 55.803 -0.108 0.000 0.834 160 Q CB 2.863 31.519 28.738 -0.137 0.000 1.345 160 Q HN -0.003 nan 8.270 nan 0.000 0.414 161 P HA 0.125 nan 4.420 nan 0.000 0.271 161 P C -2.085 175.208 177.300 -0.012 0.000 1.226 161 P CA -1.059 62.028 63.100 -0.022 0.000 0.765 161 P CB 0.624 32.313 31.700 -0.018 0.000 0.835 162 P HA -0.248 nan 4.420 nan 0.000 0.219 162 P C 1.485 178.786 177.300 0.001 0.000 1.151 162 P CA 1.605 64.702 63.100 -0.005 0.000 0.850 162 P CB -0.103 31.594 31.700 -0.005 0.000 0.784 163 E N -0.671 119.529 120.200 0.001 0.000 2.208 163 E HA -0.226 4.145 4.350 0.034 0.000 0.202 163 E C 1.030 177.639 176.600 0.015 0.000 1.014 163 E CA 1.341 57.745 56.400 0.007 0.000 0.819 163 E CB -0.262 29.439 29.700 0.003 0.000 0.735 163 E HN 0.532 nan 8.360 nan 0.000 0.469 164 Q N -0.252 119.559 119.800 0.017 0.000 2.088 164 Q HA 0.160 4.520 4.340 0.034 0.000 0.270 164 Q C -0.645 175.389 176.000 0.056 0.000 0.854 164 Q CA -0.146 55.678 55.803 0.036 0.000 1.104 164 Q CB 1.012 29.770 28.738 0.033 0.000 1.251 164 Q HN -0.002 nan 8.270 nan 0.000 0.436 165 K N 0.886 121.309 120.400 0.039 0.000 2.258 165 K HA 0.254 4.594 4.320 0.034 0.000 0.264 165 K C -0.096 176.537 176.600 0.054 0.000 1.007 165 K CA 0.022 56.342 56.287 0.055 0.000 0.941 165 K CB 1.102 33.612 32.500 0.016 0.000 0.966 165 K HN 0.115 nan 8.250 nan 0.000 0.480 166 I N 3.992 124.608 120.570 0.077 0.000 2.337 166 I HA 0.054 4.244 4.170 0.034 0.000 0.291 166 I C 0.639 176.685 176.117 -0.118 0.000 1.046 166 I CA -0.181 61.130 61.300 0.017 0.000 1.324 166 I CB 0.443 38.462 38.000 0.032 0.000 1.409 166 I HN 0.348 nan 8.210 nan 0.000 0.494 167 R N 5.236 125.574 120.500 -0.270 0.000 2.582 167 R HA 0.574 4.934 4.340 0.034 0.000 0.271 167 R C -0.866 174.908 176.300 -0.877 0.000 1.078 167 R CA -0.597 55.129 56.100 -0.625 0.000 1.127 167 R CB 1.077 30.793 30.300 -0.973 0.000 1.038 167 R HN 0.314 nan 8.270 nan 0.000 0.500 168 V N 1.200 120.664 119.914 -0.750 0.000 2.760 168 V HA 0.319 4.459 4.120 0.034 0.000 0.309 168 V C -0.458 175.527 176.094 -0.182 0.000 1.077 168 V CA -0.650 61.398 62.300 -0.420 0.000 0.910 168 V CB 2.107 33.836 31.823 -0.157 0.000 1.008 168 V HN 1.040 nan 8.190 nan 0.000 0.424 169 S N 3.379 119.197 115.700 0.197 0.000 2.599 169 S HA 0.919 5.409 4.470 0.034 0.000 0.294 169 S C -1.274 173.545 174.600 0.364 0.000 1.094 169 S CA -0.809 57.671 58.200 0.466 0.000 0.931 169 S CB 2.270 66.062 63.200 0.986 0.000 1.093 169 S HN 0.535 nan 8.310 nan 0.000 0.488 170 V N 1.184 121.292 119.914 0.324 0.000 2.733 170 V HA 0.522 4.662 4.120 0.034 0.000 0.306 170 V C -0.936 175.298 176.094 0.234 0.000 1.084 170 V CA -0.488 61.877 62.300 0.107 0.000 0.905 170 V CB 1.764 33.603 31.823 0.027 0.000 1.010 170 V HN 1.032 nan 8.190 nan 0.000 0.424 171 E N 3.819 124.085 120.200 0.110 0.000 2.151 171 E HA 0.578 4.948 4.350 0.034 0.000 0.275 171 E C -1.521 175.098 176.600 0.032 0.000 0.936 171 E CA -0.481 56.034 56.400 0.192 0.000 0.777 171 E CB 1.963 31.791 29.700 0.213 0.000 1.108 171 E HN 0.454 nan 8.360 nan 0.000 0.401 172 V N 5.924 125.843 119.914 0.009 0.000 2.239 172 V HA 0.105 4.245 4.120 0.034 0.000 0.267 172 V C 0.855 176.990 176.094 0.068 0.000 1.056 172 V CA -0.330 61.954 62.300 -0.026 0.000 0.830 172 V CB 0.857 32.548 31.823 -0.220 0.000 1.090 172 V HN 0.790 nan 8.190 nan 0.000 0.459 173 E N 2.527 122.767 120.200 0.066 0.000 2.340 173 E HA 0.088 4.458 4.350 0.034 0.000 0.194 173 E C 0.362 176.997 176.600 0.057 0.000 0.996 173 E CA 0.333 56.774 56.400 0.068 0.000 0.869 173 E CB 0.572 30.301 29.700 0.047 0.000 0.835 173 E HN 0.512 nan 8.360 nan 0.000 0.493 174 K N 1.733 122.165 120.400 0.054 0.000 2.159 174 K HA 0.239 4.579 4.320 0.034 0.000 0.266 174 K C -2.431 174.206 176.600 0.062 0.000 0.975 174 K CA -2.091 54.209 56.287 0.021 0.000 0.865 174 K CB 1.665 34.156 32.500 -0.016 0.000 1.087 174 K HN -0.099 nan 8.250 nan 0.000 0.446 175 P HA 0.042 nan 4.420 nan 0.000 0.235 175 P C -1.074 176.170 177.300 -0.093 0.000 1.765 175 P CA 0.031 63.142 63.100 0.019 0.000 1.034 175 P CB 0.051 31.531 31.700 -0.368 0.000 1.984 176 R N 1.514 121.922 120.500 -0.154 0.000 2.532 176 R HA 0.175 4.535 4.340 0.034 0.000 0.297 176 R C 1.131 177.035 176.300 -0.660 0.000 0.984 176 R CA -0.554 55.362 56.100 -0.307 0.000 0.884 176 R CB 1.271 31.473 30.300 -0.162 0.000 1.182 176 R HN -0.099 nan 8.270 nan 0.000 0.442 177 E N 2.259 122.085 120.200 -0.623 0.000 2.049 177 E HA -0.284 4.087 4.350 0.034 0.000 0.198 177 E C 0.910 177.279 176.600 -0.384 0.000 1.007 177 E CA 1.641 57.645 56.400 -0.661 0.000 0.809 177 E CB 0.166 29.684 29.700 -0.303 0.000 0.749 177 E HN 0.733 nan 8.360 nan 0.000 0.450 178 E N 0.192 120.265 120.200 -0.212 0.000 2.147 178 E HA -0.216 4.154 4.350 0.034 0.000 0.199 178 E C 2.127 178.702 176.600 -0.042 0.000 1.005 178 E CA 1.093 57.435 56.400 -0.097 0.000 0.810 178 E CB -0.083 29.569 29.700 -0.079 0.000 0.736 178 E HN 0.230 nan 8.360 nan 0.000 0.460 179 L N -0.559 120.631 121.223 -0.056 0.000 2.341 179 L HA 0.020 4.381 4.340 0.034 0.000 0.214 179 L C 2.076 179.131 176.870 0.309 0.000 1.115 179 L CA 0.183 55.068 54.840 0.075 0.000 0.820 179 L CB -0.264 41.836 42.059 0.069 0.000 0.944 179 L HN 0.132 nan 8.230 nan 0.000 0.452 180 F N 1.245 121.296 119.950 0.168 0.000 2.546 180 F HA -0.189 4.362 4.527 0.040 0.000 0.298 180 F C 2.474 178.494 175.800 0.367 0.000 1.120 180 F CA 0.202 58.423 58.000 0.367 0.000 1.456 180 F CB -0.121 39.059 39.000 0.300 0.000 1.088 180 F HN 0.364 nan 8.300 nan 0.000 0.572 181 Q N 0.705 120.739 119.800 0.392 0.000 2.297 181 Q HA -0.126 4.235 4.340 0.034 0.000 0.204 181 Q C 1.786 178.003 176.000 0.362 0.000 0.962 181 Q CA 1.064 57.056 55.803 0.315 0.000 0.879 181 Q CB -0.527 28.341 28.738 0.217 0.000 0.947 181 Q HN 0.484 nan 8.270 nan 0.000 0.462 182 L N -0.217 121.166 121.223 0.266 0.000 2.465 182 L HA -0.020 4.340 4.340 0.034 0.000 0.224 182 L C 1.529 178.512 176.870 0.188 0.000 1.145 182 L CA 0.498 55.450 54.840 0.187 0.000 0.834 182 L CB -0.301 41.752 42.059 -0.011 0.000 0.944 182 L HN 0.147 nan 8.230 nan 0.000 0.451 183 F N 0.233 120.276 119.950 0.155 0.000 2.307 183 F HA -0.131 4.411 4.527 0.024 0.000 0.301 183 F C 2.295 178.103 175.800 0.012 0.000 1.076 183 F CA 1.151 59.185 58.000 0.057 0.000 1.383 183 F CB -0.497 38.497 39.000 -0.009 0.000 1.055 183 F HN 0.068 nan 8.300 nan 0.000 0.526 184 G N -1.941 106.979 108.800 0.199 0.000 3.124 184 G HA2 0.076 4.056 3.960 0.034 0.000 0.212 184 G HA3 0.076 4.056 3.960 0.034 0.000 0.212 184 G C -0.339 174.277 174.900 -0.473 0.000 1.181 184 G CA 0.099 45.109 45.100 -0.150 0.000 0.803 184 G HN 0.288 nan 8.290 nan 0.000 0.529 185 Y N -1.431 118.870 120.300 0.002 0.000 2.609 185 Y HA 0.600 5.170 4.550 0.033 0.000 0.342 185 Y C 0.673 176.554 175.900 -0.033 0.000 1.058 185 Y CA -0.571 57.517 58.100 -0.019 0.000 1.055 185 Y CB 1.829 40.276 38.460 -0.023 0.000 1.292 185 Y HN 0.355 nan 8.280 nan 0.000 0.476 186 G N 1.226 110.096 108.800 0.116 0.000 2.721 186 G HA2 -0.180 3.800 3.960 0.034 0.000 0.686 186 G HA3 -0.180 3.800 3.960 0.034 0.000 0.686 186 G C -0.406 174.484 174.900 -0.017 0.000 1.236 186 G CA -0.228 44.890 45.100 0.031 0.000 0.786 186 G HN 0.731 nan 8.290 nan 0.000 0.616 187 D N -0.874 119.487 120.400 -0.065 0.000 2.289 187 D HA 0.059 4.719 4.640 0.034 0.000 0.207 187 D C 1.148 177.437 176.300 -0.018 0.000 0.966 187 D CA 1.517 55.480 54.000 -0.062 0.000 0.868 187 D CB 0.575 41.300 40.800 -0.126 0.000 0.943 187 D HN 0.373 nan 8.370 nan 0.000 0.514 188 V N 1.386 121.303 119.914 0.006 0.000 2.588 188 V HA 0.340 4.480 4.120 0.034 0.000 0.304 188 V C -0.181 175.865 176.094 -0.081 0.000 1.042 188 V CA -0.852 61.428 62.300 -0.034 0.000 0.877 188 V CB 2.746 34.595 31.823 0.043 0.000 0.996 188 V HN -0.253 nan 8.190 nan 0.000 0.425 189 V N 4.686 124.493 119.914 -0.177 0.000 2.409 189 V HA 0.484 4.624 4.120 0.034 0.000 0.290 189 V C -0.884 175.132 176.094 -0.131 0.000 1.017 189 V CA -0.392 61.853 62.300 -0.091 0.000 0.841 189 V CB 1.351 33.172 31.823 -0.003 0.000 1.003 189 V HN 0.690 nan 8.190 nan 0.000 0.426 190 F N 3.988 124.025 119.950 0.145 0.000 2.411 190 F HA 0.556 5.117 4.527 0.056 0.000 0.355 190 F C 0.240 176.106 175.800 0.109 0.000 1.117 190 F CA -0.468 57.638 58.000 0.177 0.000 1.139 190 F CB 1.647 40.781 39.000 0.224 0.000 1.120 190 F HN 0.310 nan 8.300 nan 0.000 0.493 191 V N 4.574 124.666 119.914 0.297 0.000 2.495 191 V HA 0.566 4.707 4.120 0.034 0.000 0.298 191 V C -0.174 176.060 176.094 0.234 0.000 1.031 191 V CA -0.547 61.897 62.300 0.241 0.000 0.871 191 V CB 1.602 33.613 31.823 0.313 0.000 0.988 191 V HN 0.825 nan 8.190 nan 0.000 0.432 192 S N 5.434 121.238 115.700 0.174 0.000 2.614 192 S HA 0.255 4.745 4.470 0.034 0.000 0.265 192 S C 1.103 175.733 174.600 0.050 0.000 1.303 192 S CA 0.042 58.300 58.200 0.095 0.000 1.000 192 S CB 1.110 64.342 63.200 0.054 0.000 0.935 192 S HN 0.944 nan 8.310 nan 0.000 0.551 193 K N 0.555 120.874 120.400 -0.136 0.000 2.057 193 K HA -0.232 4.108 4.320 0.034 0.000 0.207 193 K C 1.450 177.880 176.600 -0.284 0.000 1.049 193 K CA 2.034 58.016 56.287 -0.508 0.000 0.931 193 K CB -0.570 31.326 32.500 -1.007 0.000 0.714 193 K HN 0.755 nan 8.250 nan 0.000 0.440 194 D N 0.307 120.628 120.400 -0.131 0.000 2.092 194 D HA -0.149 4.511 4.640 0.034 0.000 0.193 194 D C 1.910 178.307 176.300 0.162 0.000 0.994 194 D CA 1.406 55.420 54.000 0.022 0.000 0.828 194 D CB -0.023 40.792 40.800 0.026 0.000 0.963 194 D HN 0.056 nan 8.370 nan 0.000 0.450 195 V N 0.708 120.717 119.914 0.159 0.000 2.332 195 V HA -0.259 3.881 4.120 0.034 0.000 0.248 195 V C 2.539 178.820 176.094 0.312 0.000 1.055 195 V CA 1.927 64.379 62.300 0.254 0.000 1.038 195 V CB -0.951 31.030 31.823 0.263 0.000 0.651 195 V HN 0.360 nan 8.190 nan 0.000 0.450 196 A N -0.626 122.379 122.820 0.308 0.000 1.873 196 A HA -0.229 4.111 4.320 0.034 0.000 0.215 196 A C 2.314 180.187 177.584 0.482 0.000 1.186 196 A CA 1.997 54.321 52.037 0.478 0.000 0.616 196 A CB -0.458 18.872 19.000 0.550 0.000 0.823 196 A HN 0.502 nan 8.150 nan 0.000 0.442 197 K N -1.264 119.335 120.400 0.331 0.000 2.032 197 K HA -0.187 4.153 4.320 0.034 0.000 0.209 197 K C 1.736 178.422 176.600 0.142 0.000 1.048 197 K CA 1.682 58.108 56.287 0.232 0.000 0.927 197 K CB -0.323 32.250 32.500 0.121 0.000 0.712 197 K HN 0.631 nan 8.250 nan 0.000 0.441 198 H N -0.513 118.626 119.070 0.114 0.000 2.568 198 H HA -0.022 4.554 4.556 0.033 0.000 0.285 198 H C 0.922 176.309 175.328 0.099 0.000 1.048 198 H CA 0.744 56.853 56.048 0.102 0.000 1.197 198 H CB 0.114 29.955 29.762 0.132 0.000 1.343 198 H HN 0.064 nan 8.280 nan 0.000 0.614 199 L N -1.949 119.358 121.223 0.141 0.000 3.386 199 L HA 0.271 4.631 4.340 0.034 0.000 0.307 199 L C 1.205 177.857 176.870 -0.364 0.000 1.235 199 L CA 0.547 55.400 54.840 0.022 0.000 1.056 199 L CB 0.687 42.846 42.059 0.165 0.000 1.453 199 L HN 0.435 nan 8.230 nan 0.000 0.615 200 G N 0.138 108.749 108.800 -0.316 0.000 2.561 200 G HA2 -0.249 3.731 3.960 0.034 0.000 0.203 200 G HA3 -0.249 3.731 3.960 0.034 0.000 0.203 200 G C 0.037 174.752 174.900 -0.308 0.000 1.101 200 G CA -0.204 44.627 45.100 -0.448 0.000 0.711 200 G HN 0.062 nan 8.290 nan 0.000 0.511 201 F N 2.646 122.657 119.950 0.101 0.000 2.429 201 F HA 0.534 5.090 4.527 0.049 0.000 0.348 201 F C 1.554 177.469 175.800 0.191 0.000 1.109 201 F CA 0.264 58.329 58.000 0.109 0.000 1.232 201 F CB 0.966 40.032 39.000 0.110 0.000 1.157 201 F HN 0.234 nan 8.300 nan 0.000 0.564 202 Q N 0.616 120.587 119.800 0.285 0.000 2.135 202 Q HA 0.251 4.611 4.340 0.034 0.000 0.231 202 Q C -0.621 175.350 176.000 -0.048 0.000 0.817 202 Q CA -0.195 55.778 55.803 0.283 0.000 1.073 202 Q CB 0.694 29.550 28.738 0.196 0.000 1.176 202 Q HN 0.669 nan 8.270 nan 0.000 0.478 203 S N -1.740 113.714 115.700 -0.411 0.000 2.607 203 S HA 0.728 5.219 4.470 0.034 0.000 0.273 203 S C 0.406 174.355 174.600 -1.086 0.000 1.148 203 S CA -0.173 57.423 58.200 -1.007 0.000 0.833 203 S CB 1.430 64.327 63.200 -0.504 0.000 1.130 203 S HN 0.123 nan 8.310 nan 0.000 0.470 204 A N 0.863 123.025 122.820 -1.096 0.000 1.969 204 A HA 0.010 4.350 4.320 0.034 0.000 0.218 204 A C 1.887 179.329 177.584 -0.238 0.000 1.169 204 A CA 1.826 53.614 52.037 -0.414 0.000 0.635 204 A CB -1.106 17.810 19.000 -0.140 0.000 0.810 204 A HN 1.061 nan 8.150 nan 0.000 0.445 205 E N 0.391 120.432 120.200 -0.266 0.000 2.112 205 E HA -0.124 4.246 4.350 0.034 0.000 0.190 205 E C 1.598 178.091 176.600 -0.178 0.000 0.979 205 E CA 1.314 57.608 56.400 -0.178 0.000 0.814 205 E CB -0.532 29.071 29.700 -0.162 0.000 0.762 205 E HN 0.656 nan 8.360 nan 0.000 0.460 206 E N 0.982 121.069 120.200 -0.188 0.000 2.023 206 E HA -0.253 4.117 4.350 0.034 0.000 0.196 206 E C 2.205 178.571 176.600 -0.391 0.000 1.003 206 E CA 1.380 57.698 56.400 -0.136 0.000 0.809 206 E CB -0.353 29.365 29.700 0.030 0.000 0.755 206 E HN 0.431 nan 8.360 nan 0.000 0.449 207 A N 1.362 123.864 122.820 -0.530 0.000 1.892 207 A HA -0.221 4.119 4.320 0.034 0.000 0.218 207 A C 2.254 179.493 177.584 -0.574 0.000 1.188 207 A CA 1.473 52.963 52.037 -0.912 0.000 0.631 207 A CB -0.853 17.964 19.000 -0.305 0.000 0.822 207 A HN 0.157 nan 8.150 nan 0.000 0.447 208 L N -1.264 119.801 121.223 -0.262 0.000 2.083 208 L HA -0.190 4.170 4.340 0.034 0.000 0.209 208 L C 2.895 179.709 176.870 -0.093 0.000 1.083 208 L CA 1.071 55.847 54.840 -0.107 0.000 0.752 208 L CB -0.533 41.504 42.059 -0.036 0.000 0.899 208 L HN 0.283 nan 8.230 nan 0.000 0.433 209 R N 0.347 120.763 120.500 -0.141 0.000 2.070 209 R HA -0.089 4.271 4.340 0.034 0.000 0.233 209 R C 2.290 178.547 176.300 -0.073 0.000 1.137 209 R CA 1.502 57.549 56.100 -0.088 0.000 0.945 209 R CB -1.498 28.756 30.300 -0.076 0.000 0.845 209 R HN 0.406 nan 8.270 nan 0.000 0.430 210 G N 1.434 110.129 108.800 -0.176 0.000 2.480 210 G HA2 -0.202 3.778 3.960 0.034 0.000 0.216 210 G HA3 -0.202 3.778 3.960 0.034 0.000 0.216 210 G C 1.497 176.338 174.900 -0.099 0.000 1.200 210 G CA 0.509 45.558 45.100 -0.085 0.000 0.782 210 G HN 0.225 nan 8.290 nan 0.000 0.554 211 L N -0.746 120.337 121.223 -0.232 0.000 2.552 211 L HA 0.125 4.485 4.340 0.034 0.000 0.227 211 L C 2.423 179.195 176.870 -0.163 0.000 1.146 211 L CA 0.168 54.852 54.840 -0.260 0.000 0.858 211 L CB -0.357 41.484 42.059 -0.364 0.000 0.969 211 L HN 0.251 nan 8.230 nan 0.000 0.451 212 Y N 1.533 121.751 120.300 -0.137 0.000 2.274 212 Y HA -0.158 4.416 4.550 0.039 0.000 0.290 212 Y C 2.378 178.239 175.900 -0.065 0.000 1.145 212 Y CA 1.337 59.391 58.100 -0.077 0.000 1.203 212 Y CB -0.238 38.187 38.460 -0.058 0.000 0.984 212 Y HN 0.131 nan 8.280 nan 0.000 0.533 213 G N 0.087 108.887 108.800 0.001 0.000 2.475 213 G HA2 -0.276 3.704 3.960 0.034 0.000 0.220 213 G HA3 -0.276 3.704 3.960 0.034 0.000 0.220 213 G C 1.659 176.482 174.900 -0.128 0.000 1.125 213 G CA 0.820 45.897 45.100 -0.038 0.000 0.755 213 G HN 0.387 nan 8.290 nan 0.000 0.565 214 R N 0.003 120.389 120.500 -0.189 0.000 2.299 214 R HA 0.142 4.502 4.340 0.034 0.000 0.197 214 R C 0.841 177.068 176.300 -0.122 0.000 0.971 214 R CA 0.251 56.249 56.100 -0.170 0.000 1.030 214 R CB -0.118 30.000 30.300 -0.304 0.000 0.932 214 R HN 0.430 nan 8.270 nan 0.000 0.477 215 V N -0.939 118.834 119.914 -0.234 0.000 2.837 215 V HA 0.352 4.492 4.120 0.034 0.000 0.310 215 V C 0.267 176.226 176.094 -0.225 0.000 1.059 215 V CA -1.396 60.775 62.300 -0.215 0.000 1.004 215 V CB 1.537 33.145 31.823 -0.359 0.000 1.045 215 V HN 0.048 nan 8.190 nan 0.000 0.465 216 R N 1.888 122.283 120.500 -0.174 0.000 2.585 216 R HA 0.115 4.476 4.340 0.034 0.000 0.275 216 R C 0.399 176.623 176.300 -0.127 0.000 1.018 216 R CA -0.072 55.932 56.100 -0.160 0.000 1.072 216 R CB 0.232 30.441 30.300 -0.152 0.000 0.953 216 R HN 0.939 nan 8.270 nan 0.000 0.419 217 K N 3.374 123.720 120.400 -0.090 0.000 2.477 217 K HA -0.087 4.254 4.320 0.034 0.000 0.275 217 K C 0.663 177.255 176.600 -0.014 0.000 1.054 217 K CA 1.539 57.804 56.287 -0.036 0.000 1.135 217 K CB -0.126 32.359 32.500 -0.024 0.000 0.854 217 K HN 0.807 nan 8.250 nan 0.000 0.484 218 G N 1.745 110.566 108.800 0.035 0.000 2.176 218 G HA2 -0.226 3.755 3.960 0.034 0.000 0.232 218 G HA3 -0.226 3.755 3.960 0.034 0.000 0.232 218 G C 0.153 175.087 174.900 0.057 0.000 0.986 218 G CA -0.044 45.087 45.100 0.051 0.000 0.643 218 G HN 0.987 nan 8.290 nan 0.000 0.522 219 A N -0.346 122.494 122.820 0.034 0.000 2.279 219 A HA 0.816 5.156 4.320 0.034 0.000 0.303 219 A C 0.347 177.995 177.584 0.106 0.000 1.108 219 A CA 0.074 52.123 52.037 0.021 0.000 0.830 219 A CB 1.367 20.339 19.000 -0.046 0.000 1.106 219 A HN 1.133 nan 8.150 nan 0.000 0.493 220 V N 1.696 121.659 119.914 0.082 0.000 2.439 220 V HA 0.372 4.512 4.120 0.034 0.000 0.282 220 V C -0.368 175.768 176.094 0.070 0.000 1.039 220 V CA -0.454 61.917 62.300 0.120 0.000 0.913 220 V CB 1.089 32.953 31.823 0.067 0.000 0.983 220 V HN 0.739 nan 8.190 nan 0.000 0.460 221 L N 6.581 127.896 121.223 0.154 0.000 2.296 221 L HA 0.696 5.057 4.340 0.034 0.000 0.286 221 L C -0.440 176.484 176.870 0.090 0.000 1.023 221 L CA 0.124 55.029 54.840 0.109 0.000 0.812 221 L CB 1.644 43.823 42.059 0.199 0.000 1.223 221 L HN 0.452 nan 8.230 nan 0.000 0.421 222 V N 4.318 124.252 119.914 0.033 0.000 2.555 222 V HA 0.496 4.637 4.120 0.034 0.000 0.302 222 V C -0.636 175.618 176.094 0.267 0.000 1.038 222 V CA -0.615 61.768 62.300 0.138 0.000 0.887 222 V CB 1.608 33.473 31.823 0.071 0.000 0.991 222 V HN 0.915 nan 8.190 nan 0.000 0.434 223 C N 5.099 124.567 119.300 0.280 0.000 2.442 223 C HA 0.841 5.321 4.460 0.034 0.000 0.335 223 C C 0.500 175.621 174.990 0.219 0.000 1.134 223 C CA -0.360 58.824 59.018 0.278 0.000 1.344 223 C CB -0.114 27.789 27.740 0.272 0.000 1.956 223 C HN 1.114 nan 8.230 nan 0.000 0.438 224 A N 4.872 127.728 122.820 0.059 0.000 2.302 224 A HA 0.715 5.055 4.320 0.034 0.000 0.285 224 A C -0.220 177.423 177.584 0.099 0.000 1.105 224 A CA -0.326 51.599 52.037 -0.188 0.000 0.816 224 A CB 0.509 19.028 19.000 -0.801 0.000 1.067 224 A HN 1.075 nan 8.150 nan 0.000 0.489 225 W N 1.319 122.546 121.300 -0.121 0.000 1.055 225 W HA 0.421 5.099 4.660 0.031 0.000 0.287 225 W C 0.449 176.943 176.519 -0.041 0.000 0.855 225 W CA 0.288 57.607 57.345 -0.043 0.000 2.144 225 W CB 0.187 29.649 29.460 0.003 0.000 1.405 225 W HN 1.442 nan 8.180 nan 0.000 0.490 226 A N 1.539 124.360 122.820 0.003 0.000 5.382 226 A HA -0.396 3.944 4.320 0.034 0.000 0.307 226 A C 1.498 179.120 177.584 0.065 0.000 1.937 226 A CA 2.112 54.145 52.037 -0.007 0.000 0.715 226 A CB -1.485 17.491 19.000 -0.040 0.000 1.293 226 A HN 0.465 nan 8.150 nan 0.000 0.374 227 E N 0.901 121.148 120.200 0.079 0.000 2.478 227 E HA -0.076 4.295 4.350 0.034 0.000 0.198 227 E C 1.202 177.875 176.600 0.121 0.000 1.046 227 E CA 1.559 58.009 56.400 0.084 0.000 0.870 227 E CB -0.321 29.417 29.700 0.063 0.000 0.818 227 E HN 0.715 nan 8.360 nan 0.000 0.527 228 E N 0.758 121.073 120.200 0.192 0.000 2.511 228 E HA 0.144 4.514 4.350 0.034 0.000 0.196 228 E C 0.765 177.500 176.600 0.224 0.000 1.066 228 E CA 0.790 57.310 56.400 0.201 0.000 0.871 228 E CB 0.054 29.906 29.700 0.253 0.000 0.863 228 E HN 0.477 nan 8.360 nan 0.000 0.520 229 G N -0.150 108.754 108.800 0.174 0.000 2.512 229 G HA2 -0.044 3.937 3.960 0.034 0.000 0.240 229 G HA3 -0.044 3.937 3.960 0.034 0.000 0.240 229 G C -0.259 174.715 174.900 0.123 0.000 1.246 229 G CA -0.380 44.799 45.100 0.132 0.000 0.919 229 G HN 0.720 nan 8.290 nan 0.000 0.577 230 A N -0.751 122.142 122.820 0.121 0.000 2.594 230 A HA 0.755 5.096 4.320 0.034 0.000 0.295 230 A C -1.327 176.390 177.584 0.222 0.000 1.071 230 A CA 0.408 52.526 52.037 0.134 0.000 0.685 230 A CB 1.933 20.984 19.000 0.086 0.000 1.285 230 A HN 1.002 nan 8.150 nan 0.000 0.405 231 D N -0.427 120.111 120.400 0.231 0.000 2.601 231 D HA 0.774 5.435 4.640 0.034 0.000 0.230 231 D C -0.320 176.093 176.300 0.187 0.000 1.106 231 D CA 0.294 54.419 54.000 0.209 0.000 0.873 231 D CB 2.102 42.991 40.800 0.148 0.000 1.515 231 D HN 0.928 nan 8.370 nan 0.000 0.468 232 A N 0.903 123.811 122.820 0.146 0.000 2.454 232 A HA 0.790 5.130 4.320 0.034 0.000 0.302 232 A C -1.921 175.707 177.584 0.073 0.000 1.079 232 A CA -0.588 51.523 52.037 0.123 0.000 0.731 232 A CB 1.333 20.407 19.000 0.124 0.000 1.299 232 A HN 0.428 nan 8.150 nan 0.000 0.413 233 L N 1.489 122.755 121.223 0.073 0.000 2.482 233 L HA 0.726 5.086 4.340 0.034 0.000 0.269 233 L C 0.274 177.158 176.870 0.022 0.000 0.967 233 L CA 0.286 55.121 54.840 -0.009 0.000 0.851 233 L CB 1.407 43.434 42.059 -0.053 0.000 1.242 233 L HN 1.019 nan 8.230 nan 0.000 0.404 234 G N 3.960 112.732 108.800 -0.048 0.000 2.671 234 G HA2 0.530 4.510 3.960 0.034 0.000 0.275 234 G HA3 0.530 4.510 3.960 0.034 0.000 0.275 234 G C -2.202 172.629 174.900 -0.114 0.000 1.368 234 G CA -0.907 44.209 45.100 0.026 0.000 1.044 234 G HN 0.505 nan 8.290 nan 0.000 0.543 235 P HA 0.014 nan 4.420 nan 0.000 0.221 235 P C 1.092 178.354 177.300 -0.062 0.000 1.150 235 P CA 1.254 64.373 63.100 0.031 0.000 0.800 235 P CB 0.113 31.863 31.700 0.084 0.000 0.787 236 D N -0.851 119.512 120.400 -0.060 0.000 2.378 236 D HA -0.034 4.627 4.640 0.034 0.000 0.222 236 D C 1.530 177.772 176.300 -0.097 0.000 0.980 236 D CA 1.098 55.063 54.000 -0.059 0.000 0.907 236 D CB -1.205 39.574 40.800 -0.035 0.000 0.899 236 D HN 0.223 nan 8.370 nan 0.000 0.527 237 G N -0.050 108.646 108.800 -0.174 0.000 2.184 237 G HA2 -0.360 3.620 3.960 0.034 0.000 0.264 237 G HA3 -0.360 3.620 3.960 0.034 0.000 0.264 237 G C 0.274 175.087 174.900 -0.146 0.000 0.975 237 G CA 0.418 45.398 45.100 -0.201 0.000 0.642 237 G HN 0.669 nan 8.290 nan 0.000 0.536 238 K N 0.557 120.894 120.400 -0.106 0.000 2.276 238 K HA 0.644 4.984 4.320 0.034 0.000 0.285 238 K C 0.356 176.921 176.600 -0.058 0.000 1.062 238 K CA -0.887 55.360 56.287 -0.066 0.000 0.918 238 K CB 0.653 33.131 32.500 -0.037 0.000 1.055 238 K HN 0.259 nan 8.250 nan 0.000 0.477 239 L N 5.828 127.022 121.223 -0.048 0.000 2.410 239 L HA 0.268 4.628 4.340 0.034 0.000 0.273 239 L C -1.071 175.810 176.870 0.019 0.000 1.152 239 L CA 0.426 55.251 54.840 -0.025 0.000 0.855 239 L CB 0.184 42.223 42.059 -0.034 0.000 1.129 239 L HN 0.648 nan 8.230 nan 0.000 0.463 240 L N 5.122 126.375 121.223 0.050 0.000 2.325 240 L HA 0.495 4.855 4.340 0.034 0.000 0.278 240 L C -0.821 176.144 176.870 0.159 0.000 1.023 240 L CA -0.771 54.122 54.840 0.089 0.000 0.811 240 L CB 1.554 43.660 42.059 0.079 0.000 1.249 240 L HN 0.672 nan 8.230 nan 0.000 0.431 241 H N 1.167 120.266 119.070 0.049 0.000 2.895 241 H HA 0.612 5.181 4.556 0.021 0.000 0.373 241 H C -1.383 173.997 175.328 0.086 0.000 1.174 241 H CA -0.521 55.562 56.048 0.058 0.000 1.144 241 H CB 2.238 32.014 29.762 0.022 0.000 1.793 241 H HN 0.455 nan 8.280 nan 0.000 0.551 242 S N 3.089 118.322 115.700 -0.778 0.000 2.619 242 S HA 0.304 4.794 4.470 0.034 0.000 0.280 242 S C -1.251 172.941 174.600 -0.680 0.000 1.150 242 S CA -0.899 56.992 58.200 -0.516 0.000 0.978 242 S CB 0.695 63.875 63.200 -0.034 0.000 1.041 242 S HN 0.725 nan 8.310 nan 0.000 0.485 243 D N 2.789 122.934 120.400 -0.424 0.000 2.362 243 D HA 0.492 5.152 4.640 0.034 0.000 0.238 243 D C 0.610 176.858 176.300 -0.086 0.000 1.212 243 D CA 0.441 54.344 54.000 -0.162 0.000 0.902 243 D CB 0.756 41.477 40.800 -0.132 0.000 1.180 243 D HN 0.745 nan 8.370 nan 0.000 0.445 244 A N 0.801 123.617 122.820 -0.007 0.000 2.313 244 A HA 0.419 4.760 4.320 0.034 0.000 0.261 244 A C -0.356 177.238 177.584 0.017 0.000 1.090 244 A CA -0.344 51.757 52.037 0.106 0.000 0.807 244 A CB 0.135 19.193 19.000 0.097 0.000 1.055 244 A HN 0.547 nan 8.150 nan 0.000 0.492 245 F N 1.575 121.535 119.950 0.017 0.000 2.434 245 F HA 0.249 4.792 4.527 0.026 0.000 0.316 245 F C -1.843 173.959 175.800 0.005 0.000 1.222 245 F CA -1.742 56.265 58.000 0.011 0.000 1.207 245 F CB 0.665 39.669 39.000 0.006 0.000 1.466 245 F HN 0.326 nan 8.300 nan 0.000 0.545 246 P HA 0.068 nan 4.420 nan 0.000 0.268 246 P C -2.456 174.885 177.300 0.068 0.000 1.204 246 P CA -0.887 62.259 63.100 0.077 0.000 0.768 246 P CB 0.319 32.045 31.700 0.043 0.000 0.842 247 P HA 0.233 nan 4.420 nan 0.000 0.277 247 P C -1.948 175.366 177.300 0.023 0.000 1.240 247 P CA -1.677 61.444 63.100 0.035 0.000 0.798 247 P CB -0.347 31.364 31.700 0.018 0.000 0.979 248 P HA -0.104 nan 4.420 nan 0.000 0.215 248 P C 0.279 177.584 177.300 0.008 0.000 1.163 248 P CA 1.634 64.742 63.100 0.013 0.000 0.894 248 P CB 0.152 31.860 31.700 0.012 0.000 0.791 249 R N -0.456 120.047 120.500 0.005 0.000 2.310 249 R HA 0.340 4.700 4.340 0.034 0.000 0.316 249 R C -1.141 175.157 176.300 -0.004 0.000 1.004 249 R CA -0.576 55.525 56.100 0.001 0.000 0.900 249 R CB 1.111 31.410 30.300 -0.001 0.000 1.152 249 R HN -0.146 nan 8.270 nan 0.000 0.513 250 V N 5.396 125.307 119.914 -0.004 0.000 2.403 250 V HA -0.023 4.117 4.120 0.034 0.000 0.265 250 V C 1.277 177.360 176.094 -0.018 0.000 1.034 250 V CA 0.254 62.547 62.300 -0.011 0.000 1.036 250 V CB 0.876 32.693 31.823 -0.009 0.000 1.032 250 V HN 0.665 nan 8.190 nan 0.000 0.478 251 V N 0.578 120.476 119.914 -0.026 0.000 3.661 251 V HA 0.434 4.574 4.120 0.034 0.000 0.271 251 V C 0.357 176.428 176.094 -0.039 0.000 1.315 251 V CA 0.537 62.821 62.300 -0.028 0.000 1.072 251 V CB 0.577 32.384 31.823 -0.027 0.000 0.830 251 V HN 0.775 nan 8.190 nan 0.000 0.443 252 D N 0.853 121.219 120.400 -0.056 0.000 2.312 252 D HA 0.181 4.841 4.640 0.034 0.000 0.229 252 D C 0.528 176.771 176.300 -0.094 0.000 1.337 252 D CA 0.630 54.584 54.000 -0.077 0.000 0.964 252 D CB 1.050 41.789 40.800 -0.102 0.000 1.456 252 D HN 0.283 nan 8.370 nan 0.000 0.547 253 T N 0.842 115.353 114.554 -0.072 0.000 3.188 253 T HA 0.169 4.539 4.350 0.034 0.000 0.250 253 T C 0.830 175.489 174.700 -0.068 0.000 1.077 253 T CA -0.428 61.631 62.100 -0.068 0.000 0.967 253 T CB -0.218 68.619 68.868 -0.052 0.000 1.006 253 T HN 0.210 nan 8.240 nan 0.000 0.552 254 L N 2.686 123.859 121.223 -0.084 0.000 2.456 254 L HA 0.532 4.892 4.340 0.034 0.000 0.277 254 L C 1.164 178.006 176.870 -0.047 0.000 1.124 254 L CA 1.024 55.829 54.840 -0.058 0.000 0.880 254 L CB -0.661 41.363 42.059 -0.057 0.000 1.192 254 L HN 0.563 nan 8.230 nan 0.000 0.463 255 G N 3.384 112.199 108.800 0.025 0.000 2.160 255 G HA2 -0.267 3.713 3.960 0.034 0.000 0.244 255 G HA3 -0.267 3.713 3.960 0.034 0.000 0.244 255 G C 0.866 175.830 174.900 0.107 0.000 1.022 255 G CA 0.506 45.678 45.100 0.120 0.000 0.741 255 G HN 1.217 nan 8.290 nan 0.000 0.508 256 A N -0.147 122.689 122.820 0.027 0.000 1.897 256 A HA 0.374 4.714 4.320 0.034 0.000 0.215 256 A C 2.759 180.381 177.584 0.063 0.000 1.181 256 A CA 2.069 54.123 52.037 0.029 0.000 0.620 256 A CB -0.823 18.171 19.000 -0.010 0.000 0.821 256 A HN 1.600 nan 8.150 nan 0.000 0.443 257 G N 0.126 108.949 108.800 0.039 0.000 2.440 257 G HA2 -0.256 3.724 3.960 0.034 0.000 0.218 257 G HA3 -0.256 3.724 3.960 0.034 0.000 0.218 257 G C 1.078 176.017 174.900 0.064 0.000 1.154 257 G CA 1.261 46.391 45.100 0.049 0.000 0.767 257 G HN 0.489 nan 8.290 nan 0.000 0.552 258 D N 0.177 120.601 120.400 0.041 0.000 2.183 258 D HA -0.049 4.611 4.640 0.034 0.000 0.203 258 D C 2.626 178.905 176.300 -0.035 0.000 0.969 258 D CA 1.255 55.247 54.000 -0.013 0.000 0.842 258 D CB -0.504 40.300 40.800 0.007 0.000 0.957 258 D HN 0.224 nan 8.370 nan 0.000 0.484 259 T N 0.815 115.402 114.554 0.054 0.000 2.777 259 T HA -0.124 4.246 4.350 0.034 0.000 0.266 259 T C 1.677 176.364 174.700 -0.020 0.000 1.040 259 T CA 0.542 62.661 62.100 0.032 0.000 1.141 259 T CB -0.422 68.510 68.868 0.106 0.000 0.868 259 T HN 0.116 nan 8.240 nan 0.000 0.444 260 F N 3.210 123.096 119.950 -0.107 0.000 2.046 260 F HA -0.209 4.327 4.527 0.016 0.000 0.297 260 F C 2.077 177.769 175.800 -0.179 0.000 1.123 260 F CA 1.456 59.393 58.000 -0.105 0.000 1.199 260 F CB -0.561 38.411 39.000 -0.046 0.000 0.972 260 F HN 0.027 nan 8.300 nan 0.000 0.474 261 N N 1.047 119.576 118.700 -0.285 0.000 2.037 261 N HA -0.259 4.501 4.740 0.034 0.000 0.196 261 N C 2.005 177.143 175.510 -0.620 0.000 1.034 261 N CA 1.975 54.536 53.050 -0.815 0.000 0.861 261 N CB -1.238 36.722 38.487 -0.878 0.000 1.039 261 N HN 0.475 nan 8.380 nan 0.000 0.427 262 A N 0.351 122.923 122.820 -0.413 0.000 1.908 262 A HA -0.124 4.216 4.320 0.034 0.000 0.218 262 A C 2.503 179.957 177.584 -0.217 0.000 1.181 262 A CA 2.065 53.912 52.037 -0.316 0.000 0.627 262 A CB -0.818 18.043 19.000 -0.232 0.000 0.818 262 A HN 0.312 nan 8.150 nan 0.000 0.445 263 S N -0.763 114.818 115.700 -0.200 0.000 2.387 263 S HA -0.075 4.415 4.470 0.034 0.000 0.226 263 S C 1.872 176.500 174.600 0.046 0.000 1.026 263 S CA 1.188 59.368 58.200 -0.034 0.000 0.972 263 S CB -0.310 62.750 63.200 -0.234 0.000 0.814 263 S HN 0.339 nan 8.310 nan 0.000 0.477 264 V N 2.060 121.845 119.914 -0.215 0.000 2.307 264 V HA -0.145 3.995 4.120 0.034 0.000 0.245 264 V C 2.054 178.078 176.094 -0.117 0.000 1.045 264 V CA 1.479 63.692 62.300 -0.145 0.000 1.024 264 V CB -0.555 31.162 31.823 -0.177 0.000 0.651 264 V HN 0.445 nan 8.190 nan 0.000 0.449 265 I N -0.843 119.586 120.570 -0.234 0.000 2.208 265 I HA -0.281 3.909 4.170 0.034 0.000 0.245 265 I C 2.321 178.101 176.117 -0.562 0.000 1.097 265 I CA 1.918 62.850 61.300 -0.614 0.000 1.363 265 I CB -0.387 37.166 38.000 -0.746 0.000 1.051 265 I HN 0.350 nan 8.210 nan 0.000 0.413 266 F N 0.993 120.721 119.950 -0.371 0.000 2.075 266 F HA -0.283 4.264 4.527 0.034 0.000 0.297 266 F C 2.837 178.514 175.800 -0.205 0.000 1.113 266 F CA 2.011 59.867 58.000 -0.240 0.000 1.218 266 F CB -0.646 38.302 39.000 -0.087 0.000 0.984 266 F HN -0.063 nan 8.300 nan 0.000 0.472 267 S N 0.333 115.913 115.700 -0.200 0.000 2.359 267 S HA -0.172 4.318 4.470 0.034 0.000 0.224 267 S C 2.202 176.633 174.600 -0.282 0.000 1.035 267 S CA 1.623 59.622 58.200 -0.336 0.000 1.018 267 S CB -0.606 62.512 63.200 -0.136 0.000 0.876 267 S HN 0.433 nan 8.310 nan 0.000 0.448 268 L N 1.466 122.580 121.223 -0.182 0.000 2.046 268 L HA -0.093 4.267 4.340 0.034 0.000 0.208 268 L C 2.770 179.634 176.870 -0.010 0.000 1.077 268 L CA 1.591 56.405 54.840 -0.044 0.000 0.747 268 L CB -0.753 41.369 42.059 0.104 0.000 0.896 268 L HN 0.489 nan 8.230 nan 0.000 0.432 269 S N -0.872 114.737 115.700 -0.151 0.000 2.500 269 S HA -0.156 4.334 4.470 0.034 0.000 0.239 269 S C 1.609 176.135 174.600 -0.123 0.000 0.989 269 S CA 0.700 58.898 58.200 -0.003 0.000 0.951 269 S CB -0.134 63.022 63.200 -0.072 0.000 0.759 269 S HN 0.454 nan 8.310 nan 0.000 0.523 270 Q N 0.384 120.010 119.800 -0.290 0.000 2.246 270 Q HA 0.264 4.625 4.340 0.034 0.000 0.202 270 Q C 1.204 177.107 176.000 -0.163 0.000 0.883 270 Q CA 0.461 56.093 55.803 -0.287 0.000 0.952 270 Q CB 0.225 28.668 28.738 -0.491 0.000 1.078 270 Q HN 0.770 nan 8.270 nan 0.000 0.493 271 G N 2.183 110.929 108.800 -0.090 0.000 2.176 271 G HA2 -0.260 3.721 3.960 0.034 0.000 0.252 271 G HA3 -0.260 3.721 3.960 0.034 0.000 0.252 271 G C 0.125 174.992 174.900 -0.055 0.000 1.024 271 G CA 0.036 45.110 45.100 -0.043 0.000 0.755 271 G HN 0.127 nan 8.290 nan 0.000 0.507 272 R N 0.427 120.875 120.500 -0.087 0.000 2.577 272 R HA 0.540 4.901 4.340 0.034 0.000 0.269 272 R C 1.244 177.529 176.300 -0.025 0.000 1.084 272 R CA 0.248 56.305 56.100 -0.071 0.000 1.163 272 R CB 0.612 30.843 30.300 -0.116 0.000 1.100 272 R HN 0.657 nan 8.270 nan 0.000 0.547 273 S N -0.668 115.027 115.700 -0.010 0.000 2.608 273 S HA 0.034 4.524 4.470 0.034 0.000 0.261 273 S C 1.516 176.133 174.600 0.028 0.000 1.314 273 S CA -0.821 57.387 58.200 0.013 0.000 0.992 273 S CB 0.715 63.925 63.200 0.016 0.000 0.935 273 S HN 0.312 nan 8.310 nan 0.000 0.564 274 V N 1.303 121.242 119.914 0.042 0.000 2.343 274 V HA -0.163 3.978 4.120 0.034 0.000 0.247 274 V C 2.953 179.087 176.094 0.067 0.000 1.051 274 V CA 2.379 64.713 62.300 0.057 0.000 1.036 274 V CB -1.189 30.669 31.823 0.059 0.000 0.654 274 V HN 0.972 nan 8.190 nan 0.000 0.451 275 Q N 0.586 120.422 119.800 0.060 0.000 2.061 275 Q HA -0.247 4.113 4.340 0.034 0.000 0.204 275 Q C 2.064 178.112 176.000 0.080 0.000 0.984 275 Q CA 2.275 58.120 55.803 0.070 0.000 0.846 275 Q CB -0.334 28.439 28.738 0.057 0.000 0.902 275 Q HN 0.702 nan 8.270 nan 0.000 0.421 276 E N -0.632 119.604 120.200 0.059 0.000 2.077 276 E HA -0.178 4.192 4.350 0.034 0.000 0.193 276 E C 1.828 178.481 176.600 0.089 0.000 0.989 276 E CA 1.151 57.587 56.400 0.060 0.000 0.800 276 E CB -0.247 29.461 29.700 0.012 0.000 0.746 276 E HN 0.506 nan 8.360 nan 0.000 0.452 277 A N 0.837 123.699 122.820 0.069 0.000 1.929 277 A HA -0.100 4.240 4.320 0.034 0.000 0.216 277 A C 2.125 179.777 177.584 0.114 0.000 1.176 277 A CA 0.634 52.722 52.037 0.086 0.000 0.628 277 A CB -0.475 18.546 19.000 0.035 0.000 0.816 277 A HN 0.172 nan 8.150 nan 0.000 0.444 278 L N -0.711 120.590 121.223 0.129 0.000 1.971 278 L HA -0.233 4.127 4.340 0.034 0.000 0.215 278 L C 2.877 179.888 176.870 0.236 0.000 1.072 278 L CA 1.517 56.475 54.840 0.197 0.000 0.758 278 L CB -0.404 41.767 42.059 0.188 0.000 0.889 278 L HN 0.347 nan 8.230 nan 0.000 0.433 279 R N -0.806 119.823 120.500 0.215 0.000 2.091 279 R HA -0.219 4.141 4.340 0.034 0.000 0.238 279 R C 2.058 178.468 176.300 0.184 0.000 1.136 279 R CA 1.438 57.701 56.100 0.271 0.000 0.959 279 R CB -1.204 29.254 30.300 0.263 0.000 0.856 279 R HN 0.288 nan 8.270 nan 0.000 0.437 280 F N 1.087 121.034 119.950 -0.006 0.000 2.102 280 F HA -0.056 4.486 4.527 0.026 0.000 0.298 280 F C 2.350 178.086 175.800 -0.107 0.000 1.105 280 F CA 1.461 59.410 58.000 -0.084 0.000 1.239 280 F CB -0.890 38.083 39.000 -0.045 0.000 0.991 280 F HN 0.097 nan 8.300 nan 0.000 0.474 281 G N -0.450 108.309 108.800 -0.070 0.000 2.491 281 G HA2 -0.323 3.657 3.960 0.034 0.000 0.218 281 G HA3 -0.323 3.657 3.960 0.034 0.000 0.218 281 G C 1.817 176.795 174.900 0.130 0.000 1.180 281 G CA 1.317 46.309 45.100 -0.180 0.000 0.774 281 G HN 0.503 nan 8.290 nan 0.000 0.562 282 C N 0.039 119.509 119.300 0.283 0.000 2.425 282 C HA -0.026 4.455 4.460 0.034 0.000 0.277 282 C C 2.762 177.702 174.990 -0.083 0.000 1.280 282 C CA 1.052 60.231 59.018 0.269 0.000 1.744 282 C CB -0.958 27.046 27.740 0.441 0.000 1.989 282 C HN 0.654 nan 8.230 nan 0.000 0.491 283 Q N 0.713 120.150 119.800 -0.604 0.000 2.084 283 Q HA -0.157 4.203 4.340 0.034 0.000 0.202 283 Q C 2.110 177.743 176.000 -0.612 0.000 0.978 283 Q CA 1.909 56.965 55.803 -1.246 0.000 0.844 283 Q CB 0.039 28.014 28.738 -1.272 0.000 0.898 283 Q HN 0.549 nan 8.270 nan 0.000 0.426 284 V N 0.729 120.313 119.914 -0.549 0.000 2.446 284 V HA -0.109 4.032 4.120 0.034 0.000 0.244 284 V C 2.384 178.357 176.094 -0.202 0.000 1.039 284 V CA 1.367 63.411 62.300 -0.426 0.000 1.045 284 V CB -0.830 30.632 31.823 -0.602 0.000 0.681 284 V HN 0.477 nan 8.190 nan 0.000 0.459 285 A N 0.926 123.679 122.820 -0.112 0.000 1.908 285 A HA -0.131 4.209 4.320 0.034 0.000 0.218 285 A C 2.397 179.973 177.584 -0.014 0.000 1.181 285 A CA 2.118 54.152 52.037 -0.005 0.000 0.627 285 A CB -1.245 17.818 19.000 0.104 0.000 0.818 285 A HN 0.521 nan 8.150 nan 0.000 0.445 286 G N -0.275 108.523 108.800 -0.003 0.000 2.418 286 G HA2 -0.263 3.717 3.960 0.034 0.000 0.217 286 G HA3 -0.263 3.717 3.960 0.034 0.000 0.217 286 G C 1.613 176.512 174.900 -0.001 0.000 1.158 286 G CA 1.447 46.570 45.100 0.039 0.000 0.771 286 G HN 0.570 nan 8.290 nan 0.000 0.545 287 K N 0.938 121.307 120.400 -0.052 0.000 2.097 287 K HA -0.066 4.274 4.320 0.034 0.000 0.206 287 K C 2.291 178.856 176.600 -0.058 0.000 1.049 287 K CA 1.468 57.721 56.287 -0.056 0.000 0.933 287 K CB -0.187 32.255 32.500 -0.096 0.000 0.717 287 K HN 0.197 nan 8.250 nan 0.000 0.442 288 K N 0.234 120.592 120.400 -0.070 0.000 2.097 288 K HA -0.072 4.268 4.320 0.034 0.000 0.205 288 K C 1.644 178.177 176.600 -0.111 0.000 1.050 288 K CA 1.405 57.633 56.287 -0.098 0.000 0.938 288 K CB -0.536 31.908 32.500 -0.094 0.000 0.718 288 K HN 0.289 nan 8.250 nan 0.000 0.442 289 C N 0.364 119.621 119.300 -0.072 0.000 2.430 289 C HA -0.004 4.476 4.460 0.034 0.000 0.288 289 C C 2.154 177.113 174.990 -0.052 0.000 1.448 289 C CA 0.897 59.878 59.018 -0.062 0.000 1.784 289 C CB -1.205 26.517 27.740 -0.030 0.000 1.776 289 C HN 0.608 nan 8.230 nan 0.000 0.547 290 G N -0.883 107.889 108.800 -0.047 0.000 3.233 290 G HA2 0.448 4.428 3.960 0.034 0.000 0.234 290 G HA3 0.448 4.428 3.960 0.034 0.000 0.234 290 G C 0.171 175.043 174.900 -0.046 0.000 1.137 290 G CA 0.074 45.153 45.100 -0.035 0.000 0.763 290 G HN 0.435 nan 8.290 nan 0.000 0.549 291 L N -0.250 120.929 121.223 -0.073 0.000 2.354 291 L HA 0.456 4.817 4.340 0.034 0.000 0.264 291 L C -0.693 176.109 176.870 -0.113 0.000 1.008 291 L CA -1.222 53.569 54.840 -0.081 0.000 0.819 291 L CB 2.132 44.140 42.059 -0.085 0.000 1.339 291 L HN -0.156 nan 8.230 nan 0.000 0.420 292 Q N 1.695 121.439 119.800 -0.093 0.000 2.295 292 Q HA 0.470 4.830 4.340 0.034 0.000 0.259 292 Q C 0.557 176.469 176.000 -0.146 0.000 0.976 292 Q CA 0.583 56.322 55.803 -0.106 0.000 0.923 292 Q CB 1.377 30.081 28.738 -0.058 0.000 1.185 292 Q HN 0.847 nan 8.270 nan 0.000 0.410 293 G N 1.929 110.576 108.800 -0.256 0.000 2.553 293 G HA2 -0.303 3.677 3.960 0.034 0.000 0.242 293 G HA3 -0.303 3.677 3.960 0.034 0.000 0.242 293 G C -0.166 174.390 174.900 -0.573 0.000 1.277 293 G CA -0.000 44.891 45.100 -0.348 0.000 0.910 293 G HN 0.531 nan 8.290 nan 0.000 0.576 294 F N 0.426 120.356 119.950 -0.034 0.000 2.789 294 F HA 0.312 4.858 4.527 0.032 0.000 0.320 294 F C 1.013 176.785 175.800 -0.046 0.000 1.079 294 F CA 0.019 57.990 58.000 -0.048 0.000 1.205 294 F CB 0.462 39.425 39.000 -0.060 0.000 1.046 294 F HN 0.193 nan 8.300 nan 0.000 0.586 295 D N 1.071 121.539 120.400 0.113 0.000 2.426 295 D HA 0.343 5.003 4.640 0.034 0.000 0.261 295 D C 1.244 177.556 176.300 0.020 0.000 1.245 295 D CA 1.596 55.628 54.000 0.054 0.000 0.917 295 D CB 0.581 41.403 40.800 0.037 0.000 1.123 295 D HN 0.525 nan 8.370 nan 0.000 0.508 296 G N 2.442 111.251 108.800 0.015 0.000 2.260 296 G HA2 -0.247 3.733 3.960 0.034 0.000 0.179 296 G HA3 -0.247 3.733 3.960 0.034 0.000 0.179 296 G C 1.110 176.003 174.900 -0.011 0.000 1.002 296 G CA 0.109 45.208 45.100 -0.002 0.000 0.677 296 G HN 0.589 nan 8.290 nan 0.000 0.486 297 I N 0.070 120.635 120.570 -0.007 0.000 2.830 297 I HA 0.347 4.537 4.170 0.034 0.000 0.263 297 I C 0.938 177.031 176.117 -0.040 0.000 1.230 297 I CA 1.078 62.361 61.300 -0.029 0.000 1.480 297 I CB -0.294 37.693 38.000 -0.022 0.000 1.095 297 I HN 0.342 nan 8.210 nan 0.000 0.455 298 V N 0.000 119.899 119.914 -0.025 0.000 2.409 298 V HA 0.000 4.140 4.120 0.034 0.000 0.244 298 V CA 0.000 62.288 62.300 -0.019 0.000 1.235 298 V CB 0.000 31.807 31.823 -0.026 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556