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 2xbl_1_B DATA FIRST_RESID 3 DATA SEQUENCE NRELTYITNS IAEAQRVMAA MLADERLLAT VRKVADACIA SIAQGGKVLL DATA SEQUENCE AGNGGSAADA QHIAGEFVSR FAFDRPGLPA VALTTDTSIL TAIGNDYGYE DATA SEQUENCE KLFSRQVQAL GNEGDVLIGY STSGKSPNIL AAFREAKAKG MTCVGFTGNR DATA SEQUENCE GGEMRELCDL LLEVPSADTP KIQEGHLVLG HIVCGLVEHS IFG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.529 175.510 0.031 0.000 1.280 3 N CA 0.000 53.063 53.050 0.022 0.000 0.885 3 N CB 0.000 38.500 38.487 0.022 0.000 1.341 4 R N 0.884 121.401 120.500 0.029 0.000 2.120 4 R HA -0.105 3.633 4.340 -1.004 0.000 0.234 4 R C 0.494 176.833 176.300 0.066 0.000 1.123 4 R CA 1.709 57.833 56.100 0.039 0.000 0.975 4 R CB 0.391 30.702 30.300 0.019 0.000 0.866 4 R HN 0.366 nan 8.270 nan 0.000 0.446 5 E N 0.719 120.951 120.200 0.054 0.000 2.051 5 E HA -0.198 3.550 4.350 -1.004 0.000 0.192 5 E C 1.797 178.466 176.600 0.116 0.000 0.991 5 E CA 1.166 57.616 56.400 0.083 0.000 0.799 5 E CB -0.325 29.405 29.700 0.051 0.000 0.748 5 E HN 0.160 nan 8.360 nan 0.000 0.449 6 L N 0.727 121.994 121.223 0.073 0.000 2.042 6 L HA -0.174 3.563 4.340 -1.004 0.000 0.210 6 L C 1.987 178.893 176.870 0.059 0.000 1.076 6 L CA 1.957 56.832 54.840 0.058 0.000 0.749 6 L CB -0.898 41.184 42.059 0.037 0.000 0.893 6 L HN 0.127 nan 8.230 nan 0.000 0.432 7 T N -1.474 113.121 114.554 0.068 0.000 2.708 7 T HA -0.264 3.484 4.350 -1.004 0.000 0.266 7 T C 1.653 176.401 174.700 0.080 0.000 1.037 7 T CA 1.915 64.052 62.100 0.062 0.000 1.146 7 T CB -0.570 68.335 68.868 0.063 0.000 0.865 7 T HN 0.511 nan 8.240 nan 0.000 0.435 8 Y N 1.630 121.933 120.300 0.005 0.000 2.128 8 Y HA -0.132 3.815 4.550 -1.004 0.000 0.284 8 Y C 2.021 177.925 175.900 0.006 0.000 1.154 8 Y CA 0.998 59.101 58.100 0.005 0.000 1.149 8 Y CB -0.541 37.922 38.460 0.005 0.000 0.976 8 Y HN 0.183 nan 8.280 nan 0.000 0.505 9 I N -0.660 119.920 120.570 0.017 0.000 2.163 9 I HA -0.370 3.197 4.170 -1.004 0.000 0.243 9 I C 2.242 178.294 176.117 -0.108 0.000 1.085 9 I CA 1.986 63.248 61.300 -0.065 0.000 1.347 9 I CB -0.774 37.247 38.000 0.035 0.000 1.044 9 I HN 0.227 nan 8.210 nan 0.000 0.408 10 T N 0.535 115.055 114.554 -0.056 0.000 2.737 10 T HA -0.122 3.626 4.350 -1.004 0.000 0.265 10 T C 1.728 176.383 174.700 -0.076 0.000 1.038 10 T CA 1.423 63.495 62.100 -0.048 0.000 1.144 10 T CB -0.350 68.508 68.868 -0.017 0.000 0.866 10 T HN 0.264 nan 8.240 nan 0.000 0.434 11 N N 1.239 119.883 118.700 -0.093 0.000 2.104 11 N HA -0.054 4.084 4.740 -1.004 0.000 0.190 11 N C 2.151 177.572 175.510 -0.149 0.000 1.024 11 N CA 1.111 54.100 53.050 -0.101 0.000 0.853 11 N CB -0.560 37.876 38.487 -0.086 0.000 1.008 11 N HN 0.258 nan 8.380 nan 0.000 0.424 12 S N 0.720 116.264 115.700 -0.259 0.000 2.368 12 S HA 0.052 3.920 4.470 -1.004 0.000 0.224 12 S C 2.061 176.577 174.600 -0.141 0.000 1.029 12 S CA 0.599 58.641 58.200 -0.262 0.000 0.988 12 S CB -0.102 62.842 63.200 -0.428 0.000 0.838 12 S HN 0.282 nan 8.310 nan 0.000 0.462 13 I N 1.577 122.080 120.570 -0.113 0.000 2.286 13 I HA -0.135 3.432 4.170 -1.004 0.000 0.245 13 I C 2.681 178.770 176.117 -0.046 0.000 1.104 13 I CA 0.957 62.220 61.300 -0.063 0.000 1.397 13 I CB -0.496 37.477 38.000 -0.045 0.000 1.072 13 I HN 0.247 nan 8.210 nan 0.000 0.417 14 A N 0.636 123.426 122.820 -0.049 0.000 1.933 14 A HA -0.258 3.460 4.320 -1.004 0.000 0.218 14 A C 2.218 179.783 177.584 -0.032 0.000 1.175 14 A CA 2.059 54.076 52.037 -0.034 0.000 0.628 14 A CB -0.493 18.489 19.000 -0.031 0.000 0.814 14 A HN 0.416 nan 8.150 nan 0.000 0.444 15 E N 0.274 120.448 120.200 -0.044 0.000 2.106 15 E HA 0.009 3.756 4.350 -1.004 0.000 0.192 15 E C 1.937 178.520 176.600 -0.028 0.000 0.984 15 E CA 1.388 57.767 56.400 -0.035 0.000 0.806 15 E CB -0.442 29.232 29.700 -0.043 0.000 0.750 15 E HN 0.450 nan 8.360 nan 0.000 0.458 16 A N 0.584 123.385 122.820 -0.032 0.000 1.902 16 A HA -0.252 3.466 4.320 -1.004 0.000 0.217 16 A C 2.246 179.825 177.584 -0.008 0.000 1.181 16 A CA 1.768 53.793 52.037 -0.019 0.000 0.623 16 A CB -0.729 18.260 19.000 -0.018 0.000 0.818 16 A HN 0.437 nan 8.150 nan 0.000 0.443 17 Q N -0.595 119.199 119.800 -0.010 0.000 2.096 17 Q HA -0.232 3.506 4.340 -1.004 0.000 0.204 17 Q C 2.381 178.379 176.000 -0.002 0.000 0.982 17 Q CA 1.794 57.595 55.803 -0.003 0.000 0.850 17 Q CB -0.174 28.561 28.738 -0.005 0.000 0.901 17 Q HN 0.680 nan 8.270 nan 0.000 0.422 18 R N -0.374 120.122 120.500 -0.007 0.000 2.081 18 R HA -0.136 3.602 4.340 -1.004 0.000 0.235 18 R C 2.145 178.443 176.300 -0.002 0.000 1.131 18 R CA 1.506 57.603 56.100 -0.005 0.000 0.960 18 R CB -0.183 30.113 30.300 -0.008 0.000 0.856 18 R HN 0.203 nan 8.270 nan 0.000 0.436 19 V N 1.273 121.185 119.914 -0.004 0.000 2.295 19 V HA -0.303 3.214 4.120 -1.004 0.000 0.246 19 V C 2.525 178.622 176.094 0.006 0.000 1.049 19 V CA 1.657 63.957 62.300 -0.001 0.000 1.024 19 V CB -0.368 31.452 31.823 -0.005 0.000 0.648 19 V HN 0.353 nan 8.190 nan 0.000 0.447 20 M N -0.027 119.579 119.600 0.010 0.000 2.108 20 M HA -0.155 3.723 4.480 -1.004 0.000 0.261 20 M C 2.396 178.704 176.300 0.013 0.000 1.066 20 M CA 2.313 57.623 55.300 0.017 0.000 1.107 20 M CB -1.653 30.960 32.600 0.021 0.000 1.356 20 M HN 0.410 nan 8.290 nan 0.000 0.406 21 A N 0.099 122.924 122.820 0.008 0.000 1.898 21 A HA 0.055 3.773 4.320 -1.004 0.000 0.216 21 A C 2.461 180.048 177.584 0.005 0.000 1.181 21 A CA 2.022 54.063 52.037 0.006 0.000 0.620 21 A CB -0.877 18.125 19.000 0.004 0.000 0.819 21 A HN 0.479 nan 8.150 nan 0.000 0.442 22 A N -0.519 122.302 122.820 0.003 0.000 1.902 22 A HA -0.106 3.612 4.320 -1.004 0.000 0.217 22 A C 2.257 179.842 177.584 0.001 0.000 1.181 22 A CA 1.750 53.788 52.037 0.001 0.000 0.623 22 A CB -0.524 18.476 19.000 -0.000 0.000 0.818 22 A HN 0.522 nan 8.150 nan 0.000 0.443 23 M N -1.319 118.284 119.600 0.005 0.000 2.175 23 M HA -0.103 3.775 4.480 -1.004 0.000 0.264 23 M C 2.177 178.479 176.300 0.005 0.000 1.063 23 M CA 1.246 56.549 55.300 0.005 0.000 1.119 23 M CB -0.434 32.175 32.600 0.014 0.000 1.377 23 M HN 0.453 nan 8.290 nan 0.000 0.415 24 L N 0.695 121.923 121.223 0.008 0.000 2.079 24 L HA -0.096 3.641 4.340 -1.004 0.000 0.210 24 L C 2.237 179.109 176.870 0.003 0.000 1.081 24 L CA 1.912 56.757 54.840 0.008 0.000 0.752 24 L CB -0.578 41.487 42.059 0.010 0.000 0.896 24 L HN 0.201 nan 8.230 nan 0.000 0.433 25 A N -2.039 120.781 122.820 0.001 0.000 2.275 25 A HA 0.047 3.765 4.320 -1.004 0.000 0.212 25 A C 0.741 178.322 177.584 -0.005 0.000 1.201 25 A CA 0.132 52.169 52.037 -0.002 0.000 0.843 25 A CB -0.465 18.534 19.000 -0.001 0.000 0.873 25 A HN 0.383 nan 8.150 nan 0.000 0.492 26 D N 0.683 121.079 120.400 -0.006 0.000 2.494 26 D HA 0.172 4.210 4.640 -1.004 0.000 0.217 26 D C 0.785 177.076 176.300 -0.015 0.000 1.153 26 D CA -0.080 53.913 54.000 -0.011 0.000 0.954 26 D CB 0.304 41.096 40.800 -0.013 0.000 1.034 26 D HN 0.430 nan 8.370 nan 0.000 0.518 27 E N 1.881 122.073 120.200 -0.014 0.000 2.118 27 E HA -0.267 3.481 4.350 -1.004 0.000 0.195 27 E C 1.826 178.413 176.600 -0.021 0.000 0.992 27 E CA 1.055 57.446 56.400 -0.015 0.000 0.804 27 E CB 0.238 29.931 29.700 -0.012 0.000 0.741 27 E HN 0.454 nan 8.360 nan 0.000 0.458 28 R N 0.878 121.364 120.500 -0.024 0.000 2.119 28 R HA -0.086 3.652 4.340 -1.004 0.000 0.222 28 R C 2.233 178.507 176.300 -0.042 0.000 1.088 28 R CA 0.808 56.888 56.100 -0.032 0.000 0.984 28 R CB -0.629 29.652 30.300 -0.032 0.000 0.884 28 R HN 0.110 nan 8.270 nan 0.000 0.447 29 L N 0.865 122.062 121.223 -0.042 0.000 2.017 29 L HA -0.022 3.716 4.340 -1.004 0.000 0.208 29 L C 1.996 178.834 176.870 -0.053 0.000 1.073 29 L CA 1.698 56.505 54.840 -0.056 0.000 0.745 29 L CB -0.404 41.627 42.059 -0.046 0.000 0.894 29 L HN 0.327 nan 8.230 nan 0.000 0.432 30 L N -0.630 120.573 121.223 -0.034 0.000 2.046 30 L HA -0.170 3.568 4.340 -1.004 0.000 0.208 30 L C 2.710 179.563 176.870 -0.028 0.000 1.077 30 L CA 1.165 55.990 54.840 -0.025 0.000 0.747 30 L CB -1.157 40.894 42.059 -0.013 0.000 0.896 30 L HN 0.398 nan 8.230 nan 0.000 0.432 31 A N -0.093 122.709 122.820 -0.030 0.000 1.908 31 A HA -0.196 3.522 4.320 -1.004 0.000 0.218 31 A C 2.367 179.926 177.584 -0.041 0.000 1.181 31 A CA 2.378 54.397 52.037 -0.030 0.000 0.627 31 A CB -0.871 18.112 19.000 -0.028 0.000 0.818 31 A HN 0.400 nan 8.150 nan 0.000 0.445 32 T N -0.414 114.105 114.554 -0.058 0.000 2.821 32 T HA -0.084 3.664 4.350 -1.004 0.000 0.267 32 T C 1.871 176.517 174.700 -0.090 0.000 1.046 32 T CA 1.358 63.410 62.100 -0.081 0.000 1.139 32 T CB -0.403 68.402 68.868 -0.107 0.000 0.871 32 T HN 0.158 nan 8.240 nan 0.000 0.454 33 V N 2.020 121.882 119.914 -0.086 0.000 2.287 33 V HA -0.227 3.290 4.120 -1.004 0.000 0.248 33 V C 2.663 178.738 176.094 -0.031 0.000 1.053 33 V CA 1.949 64.206 62.300 -0.072 0.000 1.027 33 V CB -0.613 31.183 31.823 -0.045 0.000 0.646 33 V HN 0.308 nan 8.190 nan 0.000 0.447 34 R N 1.006 121.493 120.500 -0.022 0.000 2.091 34 R HA -0.171 3.567 4.340 -1.004 0.000 0.238 34 R C 2.152 178.447 176.300 -0.008 0.000 1.136 34 R CA 1.837 57.934 56.100 -0.006 0.000 0.959 34 R CB -0.529 29.768 30.300 -0.006 0.000 0.856 34 R HN 0.486 nan 8.270 nan 0.000 0.437 35 K N -0.463 119.923 120.400 -0.023 0.000 2.148 35 K HA -0.044 3.674 4.320 -1.004 0.000 0.204 35 K C 1.958 178.545 176.600 -0.020 0.000 1.050 35 K CA 1.338 57.610 56.287 -0.024 0.000 0.942 35 K CB -0.025 32.453 32.500 -0.037 0.000 0.724 35 K HN 0.027 nan 8.250 nan 0.000 0.446 36 V N 1.434 121.332 119.914 -0.027 0.000 2.307 36 V HA -0.247 3.270 4.120 -1.004 0.000 0.245 36 V C 2.376 178.489 176.094 0.032 0.000 1.045 36 V CA 2.045 64.340 62.300 -0.008 0.000 1.024 36 V CB -0.634 31.175 31.823 -0.023 0.000 0.651 36 V HN 0.342 nan 8.190 nan 0.000 0.449 37 A N -0.040 122.803 122.820 0.038 0.000 1.908 37 A HA -0.281 3.436 4.320 -1.004 0.000 0.218 37 A C 1.980 179.589 177.584 0.042 0.000 1.181 37 A CA 2.173 54.244 52.037 0.056 0.000 0.627 37 A CB -0.710 18.318 19.000 0.046 0.000 0.818 37 A HN 0.545 nan 8.150 nan 0.000 0.445 38 D N 0.023 120.437 120.400 0.023 0.000 2.123 38 D HA -0.074 3.963 4.640 -1.004 0.000 0.196 38 D C 2.219 178.526 176.300 0.012 0.000 0.992 38 D CA 1.563 55.571 54.000 0.014 0.000 0.833 38 D CB -0.458 40.344 40.800 0.004 0.000 0.954 38 D HN 0.440 nan 8.370 nan 0.000 0.455 39 A N 0.231 123.058 122.820 0.011 0.000 1.933 39 A HA -0.181 3.537 4.320 -1.004 0.000 0.218 39 A C 2.533 180.128 177.584 0.019 0.000 1.175 39 A CA 1.308 53.349 52.037 0.007 0.000 0.628 39 A CB -0.874 18.125 19.000 -0.001 0.000 0.814 39 A HN 0.355 nan 8.150 nan 0.000 0.444 40 C N -0.734 118.591 119.300 0.042 0.000 2.446 40 C HA -0.035 3.823 4.460 -1.004 0.000 0.277 40 C C 2.552 177.579 174.990 0.062 0.000 1.275 40 C CA 0.839 59.898 59.018 0.068 0.000 1.727 40 C CB -1.353 26.475 27.740 0.146 0.000 2.010 40 C HN 0.632 nan 8.230 nan 0.000 0.486 41 I N 1.718 122.315 120.570 0.044 0.000 2.163 41 I HA -0.240 3.327 4.170 -1.004 0.000 0.243 41 I C 2.786 178.902 176.117 -0.001 0.000 1.085 41 I CA 1.778 63.085 61.300 0.011 0.000 1.347 41 I CB -0.620 37.378 38.000 -0.003 0.000 1.044 41 I HN 0.287 nan 8.210 nan 0.000 0.408 42 A N -0.260 122.561 122.820 0.002 0.000 1.877 42 A HA -0.256 3.461 4.320 -1.004 0.000 0.216 42 A C 2.492 180.075 177.584 -0.002 0.000 1.186 42 A CA 2.280 54.315 52.037 -0.003 0.000 0.620 42 A CB -0.957 18.041 19.000 -0.003 0.000 0.822 42 A HN 0.404 nan 8.150 nan 0.000 0.443 43 S N -0.283 115.419 115.700 0.004 0.000 2.353 43 S HA -0.172 3.695 4.470 -1.004 0.000 0.222 43 S C 1.913 176.517 174.600 0.006 0.000 1.035 43 S CA 1.689 59.891 58.200 0.003 0.000 1.025 43 S CB -0.557 62.644 63.200 0.002 0.000 0.902 43 S HN 0.472 nan 8.310 nan 0.000 0.440 44 I N 1.625 122.203 120.570 0.014 0.000 2.264 44 I HA -0.189 3.379 4.170 -1.004 0.000 0.248 44 I C 2.719 178.836 176.117 -0.000 0.000 1.111 44 I CA 1.124 62.434 61.300 0.017 0.000 1.382 44 I CB -0.482 37.538 38.000 0.033 0.000 1.060 44 I HN 0.396 nan 8.210 nan 0.000 0.418 45 A N 0.900 123.713 122.820 -0.011 0.000 1.972 45 A HA -0.218 3.499 4.320 -1.004 0.000 0.219 45 A C 1.977 179.556 177.584 -0.009 0.000 1.169 45 A CA 1.682 53.708 52.037 -0.019 0.000 0.635 45 A CB -0.502 18.483 19.000 -0.024 0.000 0.810 45 A HN 0.625 nan 8.150 nan 0.000 0.446 46 Q N -1.816 117.982 119.800 -0.004 0.000 2.201 46 Q HA 0.473 4.211 4.340 -1.004 0.000 0.217 46 Q C 0.661 176.662 176.000 0.002 0.000 0.860 46 Q CA 0.550 56.352 55.803 -0.002 0.000 0.984 46 Q CB -0.380 28.356 28.738 -0.003 0.000 1.095 46 Q HN 0.900 nan 8.270 nan 0.000 0.477 47 G N -1.385 107.418 108.800 0.005 0.000 2.131 47 G HA2 -0.182 3.176 3.960 -1.004 0.000 0.223 47 G HA3 -0.182 3.176 3.960 -1.004 0.000 0.223 47 G C 0.298 175.203 174.900 0.008 0.000 0.990 47 G CA -0.370 44.735 45.100 0.009 0.000 0.671 47 G HN 0.827 nan 8.290 nan 0.000 0.521 48 G N -0.405 108.399 108.800 0.006 0.000 2.537 48 G HA2 0.794 4.152 3.960 -1.004 0.000 0.297 48 G HA3 0.794 4.152 3.960 -1.004 0.000 0.297 48 G C -0.023 174.879 174.900 0.003 0.000 1.310 48 G CA -0.016 45.085 45.100 0.001 0.000 1.027 48 G HN 1.048 nan 8.290 nan 0.000 0.505 49 K N -2.255 118.137 120.400 -0.012 0.000 2.509 49 K HA 0.673 4.390 4.320 -1.004 0.000 0.266 49 K C -1.765 174.797 176.600 -0.063 0.000 0.987 49 K CA -0.911 55.360 56.287 -0.027 0.000 0.868 49 K CB 2.206 34.689 32.500 -0.027 0.000 1.421 49 K HN 0.233 nan 8.250 nan 0.000 0.444 50 V N 2.573 122.413 119.914 -0.123 0.000 2.370 50 V HA 0.347 3.865 4.120 -1.004 0.000 0.283 50 V C -0.407 175.569 176.094 -0.197 0.000 1.023 50 V CA -0.801 61.385 62.300 -0.190 0.000 0.857 50 V CB 0.944 32.550 31.823 -0.361 0.000 0.985 50 V HN 0.551 nan 8.190 nan 0.000 0.443 51 L N 5.995 127.127 121.223 -0.152 0.000 2.322 51 L HA 0.668 4.406 4.340 -1.004 0.000 0.279 51 L C -0.931 175.833 176.870 -0.176 0.000 1.036 51 L CA -0.643 54.109 54.840 -0.146 0.000 0.807 51 L CB 1.690 43.684 42.059 -0.110 0.000 1.226 51 L HN 0.412 nan 8.230 nan 0.000 0.433 52 L N 2.539 123.650 121.223 -0.187 0.000 2.381 52 L HA 0.874 4.612 4.340 -1.004 0.000 0.268 52 L C -0.352 176.349 176.870 -0.282 0.000 0.997 52 L CA -0.202 54.523 54.840 -0.190 0.000 0.818 52 L CB 2.023 44.005 42.059 -0.129 0.000 1.310 52 L HN 0.689 nan 8.230 nan 0.000 0.416 53 A N 1.215 123.816 122.820 -0.365 0.000 2.486 53 A HA 1.005 4.722 4.320 -1.004 0.000 0.300 53 A C -0.510 176.770 177.584 -0.507 0.000 1.048 53 A CA -0.022 51.537 52.037 -0.796 0.000 0.696 53 A CB 1.905 20.127 19.000 -1.298 0.000 1.278 53 A HN 0.872 nan 8.150 nan 0.000 0.405 54 G N 0.850 109.349 108.800 -0.502 0.000 2.547 54 G HA2 0.502 3.860 3.960 -1.004 0.000 0.291 54 G HA3 0.502 3.860 3.960 -1.004 0.000 0.291 54 G C -1.935 173.039 174.900 0.123 0.000 1.471 54 G CA -0.811 44.233 45.100 -0.094 0.000 0.798 54 G HN 0.659 nan 8.290 nan 0.000 0.504 55 N N 0.016 118.826 118.700 0.184 0.000 2.361 55 N HA 0.606 4.743 4.740 -1.004 0.000 0.302 55 N C 0.932 176.515 175.510 0.121 0.000 1.074 55 N CA 0.616 53.798 53.050 0.220 0.000 0.850 55 N CB 2.063 40.700 38.487 0.250 0.000 1.228 55 N HN 1.459 nan 8.380 nan 0.000 0.491 56 G N 1.882 110.745 108.800 0.105 0.000 2.565 56 G HA2 -0.384 2.974 3.960 -1.004 0.000 0.295 56 G HA3 -0.384 2.974 3.960 -1.004 0.000 0.295 56 G C 1.038 175.954 174.900 0.028 0.000 1.165 56 G CA 0.486 45.622 45.100 0.061 0.000 0.977 56 G HN 0.688 nan 8.290 nan 0.000 0.546 57 G N -0.505 108.306 108.800 0.019 0.000 2.450 57 G HA2 0.044 3.402 3.960 -1.004 0.000 0.220 57 G HA3 0.044 3.402 3.960 -1.004 0.000 0.220 57 G C 2.065 176.930 174.900 -0.059 0.000 1.130 57 G CA 2.186 47.282 45.100 -0.007 0.000 0.760 57 G HN 1.230 nan 8.290 nan 0.000 0.557 58 S N 0.731 116.398 115.700 -0.055 0.000 2.453 58 S HA 0.169 4.036 4.470 -1.004 0.000 0.231 58 S C 2.646 177.101 174.600 -0.242 0.000 1.005 58 S CA 0.773 58.863 58.200 -0.184 0.000 0.949 58 S CB -0.063 63.117 63.200 -0.032 0.000 0.774 58 S HN 0.575 nan 8.310 nan 0.000 0.510 59 A N 1.678 124.447 122.820 -0.085 0.000 1.930 59 A HA 0.200 3.918 4.320 -1.004 0.000 0.217 59 A C 2.329 179.860 177.584 -0.088 0.000 1.175 59 A CA 1.429 53.432 52.037 -0.058 0.000 0.627 59 A CB -0.918 18.111 19.000 0.048 0.000 0.815 59 A HN 0.492 nan 8.150 nan 0.000 0.443 60 A N -0.010 122.765 122.820 -0.075 0.000 1.902 60 A HA -0.204 3.514 4.320 -1.004 0.000 0.217 60 A C 1.859 179.391 177.584 -0.086 0.000 1.181 60 A CA 1.758 53.766 52.037 -0.048 0.000 0.623 60 A CB -0.609 18.383 19.000 -0.014 0.000 0.818 60 A HN 0.486 nan 8.150 nan 0.000 0.443 61 D N 0.034 120.289 120.400 -0.242 0.000 2.116 61 D HA -0.154 3.883 4.640 -1.004 0.000 0.193 61 D C 2.304 178.375 176.300 -0.382 0.000 0.998 61 D CA 1.635 55.381 54.000 -0.424 0.000 0.836 61 D CB -0.293 39.937 40.800 -0.950 0.000 0.951 61 D HN 0.412 nan 8.370 nan 0.000 0.449 62 A N 1.398 123.971 122.820 -0.412 0.000 1.865 62 A HA -0.267 3.451 4.320 -1.004 0.000 0.217 62 A C 2.166 179.692 177.584 -0.097 0.000 1.191 62 A CA 2.489 54.389 52.037 -0.228 0.000 0.623 62 A CB -0.852 18.030 19.000 -0.197 0.000 0.826 62 A HN 0.454 nan 8.150 nan 0.000 0.444 63 Q N -1.519 118.247 119.800 -0.057 0.000 2.245 63 Q HA -0.173 3.564 4.340 -1.004 0.000 0.201 63 Q C 1.897 177.934 176.000 0.061 0.000 0.955 63 Q CA 1.511 57.312 55.803 -0.002 0.000 0.870 63 Q CB -0.690 28.046 28.738 -0.003 0.000 0.945 63 Q HN 0.878 nan 8.270 nan 0.000 0.461 64 H N 0.605 119.649 119.070 -0.042 0.000 2.289 64 H HA -0.137 4.327 4.556 -0.153 0.000 0.296 64 H C 1.781 177.143 175.328 0.058 0.000 1.091 64 H CA 1.911 57.963 56.048 0.007 0.000 1.274 64 H CB 0.229 29.973 29.762 -0.029 0.000 1.364 64 H HN 0.231 nan 8.280 nan 0.000 0.490 65 I N 0.841 121.545 120.570 0.223 0.000 2.286 65 I HA -0.152 3.415 4.170 -1.004 0.000 0.245 65 I C 2.843 179.115 176.117 0.258 0.000 1.104 65 I CA 1.163 62.595 61.300 0.219 0.000 1.397 65 I CB -1.705 36.348 38.000 0.088 0.000 1.072 65 I HN 0.432 nan 8.210 nan 0.000 0.417 66 A N 1.192 124.072 122.820 0.101 0.000 1.917 66 A HA -0.162 3.556 4.320 -1.004 0.000 0.219 66 A C 2.499 180.180 177.584 0.161 0.000 1.182 66 A CA 2.068 54.143 52.037 0.064 0.000 0.633 66 A CB -1.388 17.605 19.000 -0.011 0.000 0.819 66 A HN 0.434 nan 8.150 nan 0.000 0.448 67 G N -0.887 107.999 108.800 0.142 0.000 2.432 67 G HA2 -0.174 3.184 3.960 -1.004 0.000 0.219 67 G HA3 -0.174 3.184 3.960 -1.004 0.000 0.219 67 G C 1.398 176.399 174.900 0.168 0.000 1.135 67 G CA 0.984 46.157 45.100 0.123 0.000 0.767 67 G HN 0.666 nan 8.290 nan 0.000 0.550 68 E N -0.780 119.570 120.200 0.251 0.000 2.299 68 E HA 0.086 3.834 4.350 -1.004 0.000 0.193 68 E C 1.847 178.541 176.600 0.157 0.000 0.998 68 E CA -0.013 56.538 56.400 0.251 0.000 0.851 68 E CB -0.047 29.875 29.700 0.370 0.000 0.795 68 E HN 0.475 nan 8.360 nan 0.000 0.492 69 F N -0.266 119.715 119.950 0.052 0.000 2.149 69 F HA -0.131 3.762 4.527 -1.057 0.000 0.294 69 F C 2.111 177.937 175.800 0.044 0.000 1.095 69 F CA 0.745 58.767 58.000 0.036 0.000 1.276 69 F CB -0.144 38.868 39.000 0.020 0.000 1.023 69 F HN -0.122 nan 8.300 nan 0.000 0.480 70 V N -1.948 118.104 119.914 0.230 0.000 2.535 70 V HA -0.147 3.371 4.120 -1.004 0.000 0.246 70 V C 2.080 178.218 176.094 0.073 0.000 1.045 70 V CA 1.595 63.975 62.300 0.133 0.000 1.058 70 V CB -0.272 31.611 31.823 0.101 0.000 0.689 70 V HN 0.275 nan 8.190 nan 0.000 0.461 71 S N -0.049 115.691 115.700 0.066 0.000 2.407 71 S HA 0.223 4.091 4.470 -1.004 0.000 0.160 71 S C 0.733 175.333 174.600 0.000 0.000 1.066 71 S CA 0.155 58.372 58.200 0.027 0.000 1.501 71 S CB 0.165 63.382 63.200 0.029 0.000 0.675 71 S HN 0.690 nan 8.310 nan 0.000 0.421 72 R N -1.638 118.869 120.500 0.012 0.000 2.764 72 R HA 0.542 4.279 4.340 -1.004 0.000 0.270 72 R C -0.473 175.866 176.300 0.066 0.000 1.014 72 R CA -0.712 55.373 56.100 -0.026 0.000 0.904 72 R CB 0.652 30.910 30.300 -0.069 0.000 1.236 72 R HN 0.449 nan 8.270 nan 0.000 0.466 73 F N 0.496 120.342 119.950 -0.172 0.000 2.294 73 F HA 0.508 4.420 4.527 -1.026 0.000 0.241 73 F C 1.506 177.247 175.800 -0.098 0.000 1.009 73 F CA 0.896 58.823 58.000 -0.122 0.000 1.165 73 F CB -0.051 38.866 39.000 -0.139 0.000 1.445 73 F HN 0.674 nan 8.300 nan 0.000 0.632 74 A N -0.575 122.141 122.820 -0.174 0.000 2.115 74 A HA 0.362 4.080 4.320 -1.004 0.000 0.211 74 A C -0.339 177.328 177.584 0.139 0.000 1.169 74 A CA 0.686 52.657 52.037 -0.111 0.000 0.787 74 A CB -0.728 18.354 19.000 0.136 0.000 0.858 74 A HN 0.495 nan 8.150 nan 0.000 0.474 75 F N -3.349 116.600 119.950 -0.001 0.000 2.741 75 F HA 0.606 4.537 4.527 -0.995 0.000 0.313 75 F C -1.268 174.524 175.800 -0.014 0.000 1.153 75 F CA -1.753 56.243 58.000 -0.006 0.000 0.931 75 F CB 0.342 39.351 39.000 0.015 0.000 1.335 75 F HN -0.167 nan 8.300 nan 0.000 0.460 76 D N 1.266 121.763 120.400 0.162 0.000 2.383 76 D HA 0.524 4.561 4.640 -1.004 0.000 0.252 76 D C -0.532 175.772 176.300 0.007 0.000 1.166 76 D CA 0.366 54.382 54.000 0.026 0.000 0.879 76 D CB 0.560 41.383 40.800 0.037 0.000 1.164 76 D HN 0.796 nan 8.370 nan 0.000 0.462 77 R N 1.362 121.743 120.500 -0.199 0.000 2.752 77 R HA 0.571 4.308 4.340 -1.004 0.000 0.277 77 R C -2.915 173.085 176.300 -0.501 0.000 1.024 77 R CA -1.330 54.518 56.100 -0.421 0.000 0.866 77 R CB -1.164 28.750 30.300 -0.644 0.000 1.278 77 R HN 0.126 nan 8.270 nan 0.000 0.473 78 P HA 0.262 nan 4.420 nan 0.000 0.270 78 P C -0.087 177.087 177.300 -0.210 0.000 1.223 78 P CA -0.037 62.842 63.100 -0.368 0.000 0.785 78 P CB 0.398 31.935 31.700 -0.272 0.000 0.923 79 G N 0.916 109.691 108.800 -0.042 0.000 2.483 79 G HA2 0.406 3.763 3.960 -1.004 0.000 0.248 79 G HA3 0.406 3.763 3.960 -1.004 0.000 0.248 79 G C -0.685 174.308 174.900 0.155 0.000 1.248 79 G CA -0.461 44.668 45.100 0.049 0.000 0.838 79 G HN 0.365 nan 8.290 nan 0.000 0.566 80 L N 2.403 123.750 121.223 0.207 0.000 2.334 80 L HA 0.403 4.140 4.340 -1.004 0.000 0.272 80 L C -1.804 175.206 176.870 0.232 0.000 1.020 80 L CA -2.071 52.928 54.840 0.264 0.000 0.812 80 L CB 2.594 44.849 42.059 0.326 0.000 1.264 80 L HN 0.358 nan 8.230 nan 0.000 0.439 81 P HA 0.239 nan 4.420 nan 0.000 0.273 81 P C -1.252 176.064 177.300 0.026 0.000 1.428 81 P CA -0.040 63.114 63.100 0.091 0.000 0.995 81 P CB 0.872 32.607 31.700 0.059 0.000 1.286 82 A N 3.485 126.298 122.820 -0.012 0.000 2.414 82 A HA 0.698 4.416 4.320 -1.004 0.000 0.306 82 A C -1.061 176.465 177.584 -0.097 0.000 1.054 82 A CA -0.679 51.254 52.037 -0.172 0.000 0.724 82 A CB 1.838 20.593 19.000 -0.409 0.000 1.267 82 A HN 0.256 nan 8.150 nan 0.000 0.418 83 V N 1.424 121.267 119.914 -0.117 0.000 2.569 83 V HA 0.632 4.149 4.120 -1.004 0.000 0.301 83 V C 0.406 176.444 176.094 -0.092 0.000 1.044 83 V CA -0.444 61.812 62.300 -0.073 0.000 0.874 83 V CB 1.460 33.253 31.823 -0.050 0.000 1.002 83 V HN 1.354 nan 8.190 nan 0.000 0.424 84 A N 5.040 127.817 122.820 -0.072 0.000 2.409 84 A HA 0.627 4.344 4.320 -1.004 0.000 0.267 84 A C 0.547 178.101 177.584 -0.051 0.000 1.127 84 A CA -0.252 51.736 52.037 -0.080 0.000 0.795 84 A CB 0.197 19.161 19.000 -0.060 0.000 1.061 84 A HN 0.927 nan 8.150 nan 0.000 0.502 85 L N 2.628 123.806 121.223 -0.075 0.000 2.672 85 L HA 0.064 3.802 4.340 -1.004 0.000 0.236 85 L C 1.304 178.261 176.870 0.145 0.000 1.186 85 L CA 0.774 55.622 54.840 0.014 0.000 0.977 85 L CB -0.604 41.451 42.059 -0.006 0.000 1.203 85 L HN 0.931 nan 8.230 nan 0.000 0.448 86 T N -6.299 108.306 114.554 0.085 0.000 3.182 86 T HA 0.073 3.820 4.350 -1.004 0.000 0.277 86 T C 1.234 175.988 174.700 0.091 0.000 1.013 86 T CA 0.368 62.562 62.100 0.157 0.000 0.900 86 T CB 0.170 69.084 68.868 0.075 0.000 1.098 86 T HN 0.286 nan 8.240 nan 0.000 0.543 87 T N -2.695 111.896 114.554 0.061 0.000 2.987 87 T HA 0.189 3.936 4.350 -1.004 0.000 0.248 87 T C 0.424 175.144 174.700 0.033 0.000 0.997 87 T CA 0.007 62.130 62.100 0.037 0.000 1.013 87 T CB -0.041 68.838 68.868 0.020 0.000 1.077 87 T HN 0.226 nan 8.240 nan 0.000 0.483 88 D N 3.230 123.651 120.400 0.035 0.000 2.365 88 D HA 0.167 4.205 4.640 -1.004 0.000 0.237 88 D C 1.412 177.728 176.300 0.027 0.000 1.190 88 D CA 0.212 54.227 54.000 0.026 0.000 0.867 88 D CB 1.645 42.458 40.800 0.023 0.000 1.050 88 D HN 0.415 nan 8.370 nan 0.000 0.491 89 T N 0.190 114.758 114.554 0.024 0.000 3.055 89 T HA -0.064 3.684 4.350 -1.004 0.000 0.265 89 T C 1.782 176.493 174.700 0.019 0.000 1.111 89 T CA 0.515 62.630 62.100 0.024 0.000 1.118 89 T CB 0.117 68.998 68.868 0.022 0.000 0.909 89 T HN 0.146 nan 8.240 nan 0.000 0.501 90 S N 1.264 116.974 115.700 0.017 0.000 2.371 90 S HA 0.148 4.015 4.470 -1.004 0.000 0.224 90 S C 1.894 176.504 174.600 0.017 0.000 1.029 90 S CA 0.863 59.072 58.200 0.015 0.000 0.978 90 S CB -0.393 62.815 63.200 0.013 0.000 0.833 90 S HN 0.486 nan 8.310 nan 0.000 0.466 91 I N 1.469 122.050 120.570 0.018 0.000 2.179 91 I HA -0.198 3.370 4.170 -1.004 0.000 0.242 91 I C 2.038 178.161 176.117 0.009 0.000 1.088 91 I CA 1.138 62.449 61.300 0.019 0.000 1.357 91 I CB -0.380 37.632 38.000 0.020 0.000 1.051 91 I HN 0.241 nan 8.210 nan 0.000 0.409 92 L N 0.166 121.393 121.223 0.006 0.000 2.017 92 L HA -0.206 3.531 4.340 -1.004 0.000 0.208 92 L C 2.799 179.669 176.870 0.000 0.000 1.073 92 L CA 2.099 56.929 54.840 -0.017 0.000 0.745 92 L CB -1.136 40.927 42.059 0.005 0.000 0.894 92 L HN 0.428 nan 8.230 nan 0.000 0.432 93 T N -2.990 111.574 114.554 0.018 0.000 2.942 93 T HA 0.045 3.792 4.350 -1.004 0.000 0.265 93 T C 1.939 176.648 174.700 0.016 0.000 1.062 93 T CA 0.669 62.783 62.100 0.023 0.000 1.139 93 T CB -0.176 68.703 68.868 0.019 0.000 0.883 93 T HN 0.273 nan 8.240 nan 0.000 0.468 94 A N 1.966 124.795 122.820 0.015 0.000 1.858 94 A HA 0.107 3.825 4.320 -1.004 0.000 0.216 94 A C 2.362 179.966 177.584 0.034 0.000 1.190 94 A CA 1.433 53.479 52.037 0.015 0.000 0.617 94 A CB -0.884 18.132 19.000 0.027 0.000 0.827 94 A HN 0.558 nan 8.150 nan 0.000 0.443 95 I N -0.290 120.316 120.570 0.061 0.000 2.179 95 I HA -0.205 3.363 4.170 -1.004 0.000 0.242 95 I C 2.740 178.901 176.117 0.073 0.000 1.088 95 I CA 1.138 62.509 61.300 0.119 0.000 1.357 95 I CB -0.757 37.264 38.000 0.036 0.000 1.051 95 I HN 0.405 nan 8.210 nan 0.000 0.409 96 G N 0.711 109.528 108.800 0.029 0.000 2.446 96 G HA2 -0.338 3.019 3.960 -1.004 0.000 0.217 96 G HA3 -0.338 3.019 3.960 -1.004 0.000 0.217 96 G C 1.454 176.384 174.900 0.049 0.000 1.168 96 G CA 1.307 46.450 45.100 0.072 0.000 0.771 96 G HN 0.304 nan 8.290 nan 0.000 0.551 97 N N 0.543 119.252 118.700 0.014 0.000 2.216 97 N HA -0.042 4.096 4.740 -1.004 0.000 0.183 97 N C 1.640 177.104 175.510 -0.076 0.000 1.017 97 N CA 1.360 54.397 53.050 -0.022 0.000 0.861 97 N CB -0.075 38.396 38.487 -0.027 0.000 0.986 97 N HN 0.188 nan 8.380 nan 0.000 0.428 98 D N -1.516 118.804 120.400 -0.133 0.000 2.201 98 D HA -0.011 4.027 4.640 -1.004 0.000 0.209 98 D C 0.795 176.811 176.300 -0.473 0.000 0.961 98 D CA 1.041 54.822 54.000 -0.365 0.000 0.861 98 D CB -0.051 40.409 40.800 -0.567 0.000 0.997 98 D HN 0.386 nan 8.370 nan 0.000 0.486 99 Y N -0.337 119.952 120.300 -0.018 0.000 2.426 99 Y HA 0.432 4.379 4.550 -1.004 0.000 0.249 99 Y C 1.039 176.928 175.900 -0.019 0.000 1.103 99 Y CA 0.162 58.248 58.100 -0.022 0.000 1.256 99 Y CB 1.247 39.687 38.460 -0.035 0.000 1.208 99 Y HN -0.047 nan 8.280 nan 0.000 0.519 100 G N -0.429 108.433 108.800 0.104 0.000 2.697 100 G HA2 -0.280 3.078 3.960 -1.004 0.000 0.686 100 G HA3 -0.280 3.078 3.960 -1.004 0.000 0.686 100 G C -0.251 174.695 174.900 0.075 0.000 1.179 100 G CA -0.441 44.711 45.100 0.086 0.000 0.765 100 G HN 0.098 nan 8.290 nan 0.000 0.649 101 Y N 0.251 120.532 120.300 -0.033 0.000 2.333 101 Y HA -0.074 3.872 4.550 -1.006 0.000 0.290 101 Y C 2.603 178.446 175.900 -0.096 0.000 1.144 101 Y CA 2.630 60.685 58.100 -0.075 0.000 1.228 101 Y CB 0.176 38.596 38.460 -0.068 0.000 0.985 101 Y HN 0.810 nan 8.280 nan 0.000 0.542 102 E N -0.173 120.016 120.200 -0.019 0.000 2.265 102 E HA -0.180 3.568 4.350 -1.004 0.000 0.196 102 E C 1.241 177.752 176.600 -0.149 0.000 0.996 102 E CA 0.960 57.320 56.400 -0.066 0.000 0.832 102 E CB 0.115 29.820 29.700 0.009 0.000 0.756 102 E HN 0.205 nan 8.360 nan 0.000 0.491 103 K N 0.319 120.629 120.400 -0.151 0.000 2.417 103 K HA 0.019 3.736 4.320 -1.004 0.000 0.196 103 K C 1.637 178.092 176.600 -0.242 0.000 1.023 103 K CA -0.099 56.099 56.287 -0.148 0.000 1.122 103 K CB 0.094 32.545 32.500 -0.081 0.000 0.850 103 K HN 0.155 nan 8.250 nan 0.000 0.521 104 L N 0.264 121.210 121.223 -0.461 0.000 2.021 104 L HA -0.195 3.543 4.340 -1.004 0.000 0.215 104 L C 1.523 178.079 176.870 -0.523 0.000 1.074 104 L CA 1.993 56.438 54.840 -0.659 0.000 0.760 104 L CB -0.255 41.035 42.059 -1.281 0.000 0.889 104 L HN 0.025 nan 8.230 nan 0.000 0.433 105 F N -1.709 118.120 119.950 -0.201 0.000 2.437 105 F HA 0.073 4.004 4.527 -0.994 0.000 0.288 105 F C 2.700 178.414 175.800 -0.144 0.000 1.085 105 F CA 0.696 58.597 58.000 -0.165 0.000 1.430 105 F CB -1.390 37.498 39.000 -0.187 0.000 1.120 105 F HN 0.151 nan 8.300 nan 0.000 0.556 106 S N 0.750 116.461 115.700 0.019 0.000 2.383 106 S HA -0.274 3.593 4.470 -1.004 0.000 0.229 106 S C 2.148 176.715 174.600 -0.055 0.000 1.030 106 S CA 1.376 59.561 58.200 -0.025 0.000 1.002 106 S CB -0.635 62.539 63.200 -0.044 0.000 0.829 106 S HN 0.305 nan 8.310 nan 0.000 0.467 107 R N 1.472 121.918 120.500 -0.090 0.000 2.096 107 R HA 0.005 3.743 4.340 -1.004 0.000 0.235 107 R C 2.466 178.723 176.300 -0.072 0.000 1.127 107 R CA 1.821 57.847 56.100 -0.123 0.000 0.968 107 R CB -0.661 29.534 30.300 -0.176 0.000 0.861 107 R HN 0.631 nan 8.270 nan 0.000 0.440 108 Q N -0.647 119.134 119.800 -0.030 0.000 2.119 108 Q HA -0.068 3.669 4.340 -1.004 0.000 0.201 108 Q C 2.071 178.063 176.000 -0.014 0.000 0.972 108 Q CA 1.510 57.309 55.803 -0.006 0.000 0.847 108 Q CB 0.115 28.875 28.738 0.037 0.000 0.903 108 Q HN 0.194 nan 8.270 nan 0.000 0.433 109 V N 1.313 121.219 119.914 -0.014 0.000 2.343 109 V HA -0.281 3.237 4.120 -1.004 0.000 0.247 109 V C 2.435 178.512 176.094 -0.028 0.000 1.051 109 V CA 1.886 64.172 62.300 -0.024 0.000 1.036 109 V CB -0.652 31.156 31.823 -0.026 0.000 0.654 109 V HN 0.439 nan 8.190 nan 0.000 0.451 110 Q N 0.424 120.202 119.800 -0.038 0.000 2.061 110 Q HA -0.238 3.500 4.340 -1.004 0.000 0.204 110 Q C 2.217 178.195 176.000 -0.037 0.000 0.984 110 Q CA 2.499 58.276 55.803 -0.043 0.000 0.846 110 Q CB -0.278 28.421 28.738 -0.065 0.000 0.902 110 Q HN 0.595 nan 8.270 nan 0.000 0.421 111 A N 0.273 123.070 122.820 -0.038 0.000 1.898 111 A HA -0.052 3.666 4.320 -1.004 0.000 0.216 111 A C 2.086 179.658 177.584 -0.020 0.000 1.181 111 A CA 1.269 53.289 52.037 -0.029 0.000 0.620 111 A CB -0.293 18.691 19.000 -0.026 0.000 0.819 111 A HN 0.407 nan 8.150 nan 0.000 0.442 112 L N -1.474 119.738 121.223 -0.019 0.000 2.642 112 L HA 0.247 3.984 4.340 -1.004 0.000 0.233 112 L C 1.490 178.350 176.870 -0.018 0.000 1.077 112 L CA 0.041 54.871 54.840 -0.016 0.000 0.879 112 L CB 0.001 42.051 42.059 -0.015 0.000 1.151 112 L HN 0.377 nan 8.230 nan 0.000 0.495 113 G N 0.478 109.265 108.800 -0.021 0.000 2.442 113 G HA2 0.214 3.572 3.960 -1.004 0.000 0.249 113 G HA3 0.214 3.572 3.960 -1.004 0.000 0.249 113 G C -0.507 174.384 174.900 -0.015 0.000 1.263 113 G CA -0.193 44.895 45.100 -0.020 0.000 0.846 113 G HN 0.057 nan 8.290 nan 0.000 0.555 114 N N 0.441 119.133 118.700 -0.014 0.000 2.292 114 N HA 0.190 4.327 4.740 -1.004 0.000 0.303 114 N C -0.222 175.283 175.510 -0.008 0.000 1.140 114 N CA -0.755 52.289 53.050 -0.010 0.000 0.788 114 N CB 1.941 40.423 38.487 -0.008 0.000 1.361 114 N HN 0.596 nan 8.380 nan 0.000 0.489 115 E N 0.380 120.576 120.200 -0.007 0.000 2.568 115 E HA 0.007 3.755 4.350 -1.004 0.000 0.262 115 E C 0.768 177.365 176.600 -0.005 0.000 0.961 115 E CA 1.176 57.573 56.400 -0.005 0.000 0.945 115 E CB 0.188 29.885 29.700 -0.005 0.000 0.924 115 E HN 0.839 nan 8.360 nan 0.000 0.467 116 G N 4.356 113.153 108.800 -0.005 0.000 2.225 116 G HA2 -0.235 3.123 3.960 -1.004 0.000 0.254 116 G HA3 -0.235 3.123 3.960 -1.004 0.000 0.254 116 G C 0.190 175.086 174.900 -0.007 0.000 0.988 116 G CA 0.365 45.462 45.100 -0.006 0.000 0.625 116 G HN 0.611 nan 8.290 nan 0.000 0.527 117 D N -0.282 120.112 120.400 -0.010 0.000 2.384 117 D HA 0.514 4.552 4.640 -1.004 0.000 0.244 117 D C 0.645 176.935 176.300 -0.016 0.000 1.251 117 D CA 0.137 54.127 54.000 -0.016 0.000 0.961 117 D CB 1.271 42.058 40.800 -0.022 0.000 1.116 117 D HN 0.231 nan 8.370 nan 0.000 0.484 118 V N 1.064 120.961 119.914 -0.028 0.000 2.555 118 V HA 0.328 3.845 4.120 -1.004 0.000 0.302 118 V C -0.459 175.612 176.094 -0.037 0.000 1.038 118 V CA -0.890 61.395 62.300 -0.025 0.000 0.887 118 V CB 1.808 33.612 31.823 -0.031 0.000 0.991 118 V HN 0.272 nan 8.190 nan 0.000 0.434 119 L N 6.220 127.441 121.223 -0.004 0.000 2.305 119 L HA 0.638 4.376 4.340 -1.004 0.000 0.284 119 L C -0.624 176.261 176.870 0.025 0.000 1.013 119 L CA 0.183 55.014 54.840 -0.015 0.000 0.819 119 L CB 1.061 43.126 42.059 0.010 0.000 1.227 119 L HN 0.549 nan 8.230 nan 0.000 0.417 120 I N 5.196 125.723 120.570 -0.072 0.000 2.312 120 I HA 0.490 4.058 4.170 -1.004 0.000 0.290 120 I C 0.582 176.584 176.117 -0.192 0.000 1.008 120 I CA -0.306 60.931 61.300 -0.106 0.000 1.226 120 I CB 1.331 39.185 38.000 -0.242 0.000 1.371 120 I HN 0.800 nan 8.210 nan 0.000 0.468 121 G N 5.965 114.732 108.800 -0.054 0.000 2.478 121 G HA2 0.554 3.912 3.960 -1.004 0.000 0.317 121 G HA3 0.554 3.912 3.960 -1.004 0.000 0.317 121 G C -1.367 173.499 174.900 -0.058 0.000 1.259 121 G CA -0.294 44.689 45.100 -0.195 0.000 0.933 121 G HN 0.394 nan 8.290 nan 0.000 0.478 122 Y N 1.184 121.424 120.300 -0.099 0.000 2.330 122 Y HA 0.623 4.563 4.550 -1.017 0.000 0.336 122 Y C 0.688 176.633 175.900 0.076 0.000 1.036 122 Y CA -0.381 57.704 58.100 -0.025 0.000 1.125 122 Y CB 2.481 40.872 38.460 -0.116 0.000 1.194 122 Y HN 0.499 nan 8.280 nan 0.000 0.469 123 S N 0.928 116.820 115.700 0.320 0.000 2.689 123 S HA 0.165 4.033 4.470 -1.004 0.000 0.274 123 S C 0.553 175.326 174.600 0.288 0.000 1.176 123 S CA -0.193 58.168 58.200 0.270 0.000 1.014 123 S CB 0.650 63.980 63.200 0.215 0.000 1.071 123 S HN 0.836 nan 8.310 nan 0.000 0.478 124 T N 1.499 116.199 114.554 0.244 0.000 2.857 124 T HA -0.079 3.668 4.350 -1.004 0.000 0.266 124 T C 1.992 176.767 174.700 0.126 0.000 1.048 124 T CA 1.670 63.875 62.100 0.175 0.000 1.139 124 T CB -0.687 68.238 68.868 0.094 0.000 0.874 124 T HN 0.774 nan 8.240 nan 0.000 0.455 125 S N 0.989 116.759 115.700 0.117 0.000 2.428 125 S HA 0.293 4.160 4.470 -1.004 0.000 0.230 125 S C 2.168 176.828 174.600 0.100 0.000 1.014 125 S CA 0.757 59.013 58.200 0.094 0.000 0.957 125 S CB -1.085 62.166 63.200 0.086 0.000 0.784 125 S HN 1.409 nan 8.310 nan 0.000 0.499 126 G N 1.330 110.208 108.800 0.129 0.000 2.162 126 G HA2 -0.278 3.080 3.960 -1.004 0.000 0.260 126 G HA3 -0.278 3.080 3.960 -1.004 0.000 0.260 126 G C 0.650 175.624 174.900 0.122 0.000 0.976 126 G CA 0.655 45.833 45.100 0.130 0.000 0.655 126 G HN 0.585 nan 8.290 nan 0.000 0.533 127 K N -0.251 120.218 120.400 0.116 0.000 2.440 127 K HA 0.225 3.943 4.320 -1.004 0.000 0.207 127 K C 0.772 177.438 176.600 0.109 0.000 1.112 127 K CA 0.166 56.514 56.287 0.101 0.000 1.036 127 K CB 0.790 33.338 32.500 0.080 0.000 0.935 127 K HN 0.225 nan 8.250 nan 0.000 0.564 128 S N 3.497 119.273 115.700 0.126 0.000 2.555 128 S HA 0.025 3.892 4.470 -1.004 0.000 0.293 128 S C -1.864 172.809 174.600 0.123 0.000 1.248 128 S CA -0.766 57.514 58.200 0.134 0.000 1.096 128 S CB 0.639 63.937 63.200 0.163 0.000 0.881 128 S HN 0.040 nan 8.310 nan 0.000 0.498 129 P HA -0.147 nan 4.420 nan 0.000 0.216 129 P C 1.282 178.618 177.300 0.059 0.000 1.150 129 P CA 0.976 64.126 63.100 0.084 0.000 0.837 129 P CB 0.006 31.754 31.700 0.080 0.000 0.786 130 N N -0.644 118.084 118.700 0.047 0.000 2.309 130 N HA -0.122 4.016 4.740 -1.004 0.000 0.182 130 N C 1.448 177.020 175.510 0.103 0.000 1.018 130 N CA 1.334 54.372 53.050 -0.021 0.000 0.876 130 N CB -1.311 36.989 38.487 -0.312 0.000 0.972 130 N HN 0.102 nan 8.380 nan 0.000 0.434 131 I N 0.847 121.481 120.570 0.105 0.000 2.333 131 I HA -0.051 3.517 4.170 -1.004 0.000 0.246 131 I C 2.241 178.262 176.117 -0.160 0.000 1.106 131 I CA 0.562 61.820 61.300 -0.070 0.000 1.411 131 I CB -0.888 37.093 38.000 -0.033 0.000 1.082 131 I HN 0.130 nan 8.210 nan 0.000 0.420 132 L N 0.819 122.077 121.223 0.058 0.000 2.083 132 L HA -0.172 3.566 4.340 -1.004 0.000 0.209 132 L C 2.800 179.732 176.870 0.104 0.000 1.083 132 L CA 1.397 56.338 54.840 0.168 0.000 0.752 132 L CB -0.814 41.335 42.059 0.151 0.000 0.899 132 L HN 0.175 nan 8.230 nan 0.000 0.433 133 A N 0.107 122.951 122.820 0.040 0.000 1.930 133 A HA -0.092 3.626 4.320 -1.004 0.000 0.217 133 A C 2.564 180.149 177.584 0.001 0.000 1.175 133 A CA 1.531 53.581 52.037 0.023 0.000 0.627 133 A CB -0.551 18.448 19.000 -0.002 0.000 0.815 133 A HN 0.390 nan 8.150 nan 0.000 0.443 134 A N -0.776 122.009 122.820 -0.058 0.000 1.902 134 A HA 0.001 3.719 4.320 -1.004 0.000 0.217 134 A C 1.888 179.422 177.584 -0.084 0.000 1.181 134 A CA 1.581 53.551 52.037 -0.112 0.000 0.623 134 A CB -0.756 18.110 19.000 -0.222 0.000 0.818 134 A HN 0.430 nan 8.150 nan 0.000 0.443 135 F N 0.083 120.036 119.950 0.006 0.000 2.134 135 F HA -0.116 3.805 4.527 -1.010 0.000 0.299 135 F C 2.542 178.337 175.800 -0.008 0.000 1.097 135 F CA 1.425 59.420 58.000 -0.010 0.000 1.264 135 F CB -0.610 38.385 39.000 -0.009 0.000 1.001 135 F HN 0.143 nan 8.300 nan 0.000 0.479 136 R N -0.162 120.446 120.500 0.180 0.000 2.081 136 R HA -0.187 3.551 4.340 -1.004 0.000 0.235 136 R C 2.098 178.433 176.300 0.059 0.000 1.131 136 R CA 1.591 57.749 56.100 0.098 0.000 0.960 136 R CB -0.462 29.879 30.300 0.070 0.000 0.856 136 R HN 0.210 nan 8.270 nan 0.000 0.436 137 E N 0.930 121.154 120.200 0.041 0.000 2.072 137 E HA -0.118 3.630 4.350 -1.004 0.000 0.191 137 E C 1.824 178.437 176.600 0.021 0.000 0.985 137 E CA 1.484 57.893 56.400 0.015 0.000 0.801 137 E CB -0.110 29.586 29.700 -0.007 0.000 0.750 137 E HN 0.304 nan 8.360 nan 0.000 0.452 138 A N 0.730 123.574 122.820 0.040 0.000 1.877 138 A HA -0.192 3.526 4.320 -1.004 0.000 0.216 138 A C 2.150 179.760 177.584 0.043 0.000 1.186 138 A CA 2.058 54.120 52.037 0.042 0.000 0.620 138 A CB -0.629 18.413 19.000 0.070 0.000 0.822 138 A HN 0.187 nan 8.150 nan 0.000 0.443 139 K N 0.445 120.881 120.400 0.059 0.000 2.057 139 K HA 0.001 3.718 4.320 -1.004 0.000 0.207 139 K C 1.965 178.576 176.600 0.018 0.000 1.049 139 K CA 1.790 58.098 56.287 0.034 0.000 0.931 139 K CB -0.773 31.747 32.500 0.032 0.000 0.714 139 K HN 0.320 nan 8.250 nan 0.000 0.440 140 A N 1.404 124.235 122.820 0.019 0.000 1.940 140 A HA -0.201 3.517 4.320 -1.004 0.000 0.219 140 A C 1.851 179.437 177.584 0.004 0.000 1.176 140 A CA 2.149 54.192 52.037 0.009 0.000 0.631 140 A CB -0.620 18.384 19.000 0.007 0.000 0.814 140 A HN 0.563 nan 8.150 nan 0.000 0.446 141 K N -1.239 119.163 120.400 0.004 0.000 2.444 141 K HA 0.330 4.047 4.320 -1.004 0.000 0.193 141 K C 0.796 177.396 176.600 -0.000 0.000 1.024 141 K CA 0.713 56.999 56.287 -0.001 0.000 1.077 141 K CB -0.403 32.094 32.500 -0.004 0.000 0.833 141 K HN 0.884 nan 8.250 nan 0.000 0.517 142 G N 1.515 110.316 108.800 0.002 0.000 2.171 142 G HA2 -0.246 3.112 3.960 -1.004 0.000 0.238 142 G HA3 -0.246 3.112 3.960 -1.004 0.000 0.238 142 G C -0.281 174.619 174.900 0.000 0.000 1.039 142 G CA 0.165 45.265 45.100 -0.000 0.000 0.759 142 G HN 0.290 nan 8.290 nan 0.000 0.501 143 M N 0.860 120.464 119.600 0.006 0.000 2.367 143 M HA 0.402 4.279 4.480 -1.004 0.000 0.339 143 M C 0.739 177.045 176.300 0.010 0.000 1.177 143 M CA -0.367 54.937 55.300 0.006 0.000 1.068 143 M CB 1.290 33.895 32.600 0.009 0.000 1.602 143 M HN 0.072 nan 8.290 nan 0.000 0.457 144 T N 1.921 116.476 114.554 0.003 0.000 2.853 144 T HA 0.111 3.858 4.350 -1.004 0.000 0.298 144 T C -0.537 174.172 174.700 0.015 0.000 0.978 144 T CA -0.113 61.985 62.100 -0.003 0.000 1.152 144 T CB -0.292 68.570 68.868 -0.010 0.000 0.914 144 T HN 0.643 nan 8.240 nan 0.000 0.539 145 C N 4.978 124.278 119.300 -0.000 0.000 2.255 145 C HA 0.525 4.383 4.460 -1.004 0.000 0.326 145 C C 0.442 175.385 174.990 -0.079 0.000 1.258 145 C CA -0.946 58.085 59.018 0.022 0.000 1.676 145 C CB -0.622 27.092 27.740 -0.042 0.000 2.314 145 C HN 0.642 nan 8.230 nan 0.000 0.509 146 V N 3.669 123.597 119.914 0.023 0.000 2.417 146 V HA 0.743 4.261 4.120 -1.004 0.000 0.291 146 V C 0.678 176.795 176.094 0.038 0.000 1.024 146 V CA -0.004 62.284 62.300 -0.020 0.000 0.861 146 V CB 1.638 33.483 31.823 0.037 0.000 0.985 146 V HN 1.032 nan 8.190 nan 0.000 0.436 147 G N 3.426 112.161 108.800 -0.109 0.000 2.415 147 G HA2 0.682 4.039 3.960 -1.004 0.000 0.327 147 G HA3 0.682 4.039 3.960 -1.004 0.000 0.327 147 G C -1.226 173.650 174.900 -0.039 0.000 1.182 147 G CA -0.398 44.697 45.100 -0.008 0.000 0.924 147 G HN 0.480 nan 8.290 nan 0.000 0.470 148 F N 1.226 120.985 119.950 -0.319 0.000 2.426 148 F HA 0.601 4.546 4.527 -0.971 0.000 0.348 148 F C 0.786 176.484 175.800 -0.171 0.000 1.124 148 F CA -0.401 57.317 58.000 -0.470 0.000 1.008 148 F CB 2.781 41.122 39.000 -1.098 0.000 1.139 148 F HN 0.563 nan 8.300 nan 0.000 0.452 149 T N 1.440 116.155 114.554 0.268 0.000 2.618 149 T HA 0.709 4.457 4.350 -1.004 0.000 0.293 149 T C 0.082 174.987 174.700 0.343 0.000 1.093 149 T CA -0.163 62.157 62.100 0.367 0.000 1.061 149 T CB 1.176 70.152 68.868 0.180 0.000 1.498 149 T HN 0.625 nan 8.240 nan 0.000 0.494 150 G N 0.692 109.595 108.800 0.172 0.000 2.849 150 G HA2 0.364 3.722 3.960 -1.004 0.000 0.174 150 G HA3 0.364 3.722 3.960 -1.004 0.000 0.174 150 G C 0.244 175.178 174.900 0.055 0.000 1.370 150 G CA 0.118 45.267 45.100 0.082 0.000 1.040 150 G HN 0.758 nan 8.290 nan 0.000 0.582 151 N N -1.170 117.549 118.700 0.033 0.000 2.214 151 N HA 0.061 4.199 4.740 -1.004 0.000 0.214 151 N C 1.314 176.837 175.510 0.021 0.000 1.132 151 N CA -0.184 52.878 53.050 0.021 0.000 0.856 151 N CB 0.366 38.860 38.487 0.012 0.000 1.020 151 N HN 0.396 nan 8.380 nan 0.000 0.509 152 R N -0.032 120.487 120.500 0.031 0.000 2.307 152 R HA 0.201 3.939 4.340 -1.004 0.000 0.199 152 R C 0.857 177.173 176.300 0.027 0.000 1.000 152 R CA 0.526 56.644 56.100 0.030 0.000 1.023 152 R CB -0.250 30.074 30.300 0.038 0.000 0.908 152 R HN 0.371 nan 8.270 nan 0.000 0.473 153 G N 0.183 108.997 108.800 0.024 0.000 2.562 153 G HA2 -0.055 3.302 3.960 -1.004 0.000 0.250 153 G HA3 -0.055 3.302 3.960 -1.004 0.000 0.250 153 G C 0.251 175.165 174.900 0.024 0.000 1.269 153 G CA -0.362 44.748 45.100 0.016 0.000 0.919 153 G HN 0.715 nan 8.290 nan 0.000 0.574 154 G N -2.102 106.709 108.800 0.018 0.000 2.447 154 G HA2 0.164 3.521 3.960 -1.004 0.000 0.220 154 G HA3 0.164 3.521 3.960 -1.004 0.000 0.220 154 G C 0.494 175.404 174.900 0.018 0.000 1.261 154 G CA 0.774 45.890 45.100 0.026 0.000 1.000 154 G HN 1.386 nan 8.290 nan 0.000 0.515 155 E N -0.197 120.022 120.200 0.031 0.000 2.347 155 E HA 0.013 3.760 4.350 -1.004 0.000 0.196 155 E C 2.637 179.236 176.600 -0.002 0.000 1.008 155 E CA 1.073 57.487 56.400 0.023 0.000 0.852 155 E CB -0.119 29.609 29.700 0.047 0.000 0.783 155 E HN 0.501 nan 8.360 nan 0.000 0.505 156 M N 0.107 119.706 119.600 -0.002 0.000 2.358 156 M HA -0.124 3.753 4.480 -1.004 0.000 0.264 156 M C 2.036 178.253 176.300 -0.138 0.000 1.064 156 M CA 1.208 56.458 55.300 -0.083 0.000 1.093 156 M CB -0.094 32.483 32.600 -0.037 0.000 1.401 156 M HN 0.005 nan 8.290 nan 0.000 0.440 157 R N 0.275 120.728 120.500 -0.080 0.000 2.096 157 R HA -0.158 3.579 4.340 -1.004 0.000 0.235 157 R C 1.841 178.088 176.300 -0.088 0.000 1.127 157 R CA 1.429 57.480 56.100 -0.082 0.000 0.968 157 R CB -0.239 30.032 30.300 -0.050 0.000 0.861 157 R HN 0.416 nan 8.270 nan 0.000 0.440 158 E N 0.390 120.547 120.200 -0.072 0.000 2.122 158 E HA -0.034 3.714 4.350 -1.004 0.000 0.190 158 E C 1.811 178.358 176.600 -0.089 0.000 0.977 158 E CA 0.701 57.063 56.400 -0.063 0.000 0.820 158 E CB 0.072 29.751 29.700 -0.034 0.000 0.770 158 E HN 0.214 nan 8.360 nan 0.000 0.462 159 L N 0.072 121.224 121.223 -0.119 0.000 2.313 159 L HA 0.065 3.802 4.340 -1.004 0.000 0.214 159 L C 0.282 176.974 176.870 -0.297 0.000 1.119 159 L CA -0.072 54.680 54.840 -0.146 0.000 0.809 159 L CB 0.117 42.127 42.059 -0.081 0.000 0.933 159 L HN 0.139 nan 8.230 nan 0.000 0.449 160 C N 0.283 119.362 119.300 -0.370 0.000 2.341 160 C HA 0.173 4.031 4.460 -1.004 0.000 0.338 160 C C 1.500 176.347 174.990 -0.239 0.000 1.257 160 C CA -1.045 57.709 59.018 -0.439 0.000 1.883 160 C CB 1.364 28.784 27.740 -0.533 0.000 2.334 160 C HN 0.365 nan 8.230 nan 0.000 0.524 161 D N 1.102 121.388 120.400 -0.190 0.000 2.149 161 D HA 0.034 4.072 4.640 -1.004 0.000 0.201 161 D C 0.115 176.343 176.300 -0.120 0.000 0.972 161 D CA 1.357 55.284 54.000 -0.122 0.000 0.835 161 D CB 0.286 41.035 40.800 -0.085 0.000 0.966 161 D HN 0.472 nan 8.370 nan 0.000 0.476 162 L N 0.767 121.905 121.223 -0.142 0.000 2.410 162 L HA 0.420 4.158 4.340 -1.004 0.000 0.270 162 L C -1.182 175.578 176.870 -0.183 0.000 0.983 162 L CA -0.848 53.909 54.840 -0.139 0.000 0.822 162 L CB 2.810 44.801 42.059 -0.114 0.000 1.285 162 L HN -0.173 nan 8.230 nan 0.000 0.409 163 L N 4.457 125.572 121.223 -0.180 0.000 2.404 163 L HA 0.544 4.281 4.340 -1.004 0.000 0.272 163 L C -1.156 175.588 176.870 -0.210 0.000 0.980 163 L CA -0.093 54.629 54.840 -0.196 0.000 0.836 163 L CB 1.686 43.650 42.059 -0.157 0.000 1.238 163 L HN 0.437 nan 8.230 nan 0.000 0.408 164 L N 5.017 126.055 121.223 -0.309 0.000 2.257 164 L HA 0.454 4.192 4.340 -1.004 0.000 0.290 164 L C -0.186 176.586 176.870 -0.164 0.000 1.044 164 L CA -0.291 54.353 54.840 -0.327 0.000 0.810 164 L CB 0.932 42.585 42.059 -0.676 0.000 1.193 164 L HN 0.586 nan 8.230 nan 0.000 0.425 165 E N 3.358 123.509 120.200 -0.083 0.000 2.073 165 E HA 0.275 4.023 4.350 -1.004 0.000 0.269 165 E C -0.761 175.847 176.600 0.014 0.000 0.917 165 E CA -0.606 55.790 56.400 -0.007 0.000 0.757 165 E CB 2.007 31.698 29.700 -0.016 0.000 1.111 165 E HN 0.275 nan 8.360 nan 0.000 0.410 166 V N 5.258 125.211 119.914 0.065 0.000 2.655 166 V HA 0.052 3.570 4.120 -1.004 0.000 0.300 166 V C -1.608 174.495 176.094 0.016 0.000 1.044 166 V CA -1.161 61.163 62.300 0.041 0.000 1.095 166 V CB 0.497 32.339 31.823 0.033 0.000 0.952 166 V HN 0.618 nan 8.190 nan 0.000 0.485 167 P HA 0.120 nan 4.420 nan 0.000 0.232 167 P C -0.287 177.013 177.300 -0.001 0.000 1.738 167 P CA 0.471 63.572 63.100 0.002 0.000 0.948 167 P CB 0.349 32.049 31.700 -0.000 0.000 1.943 168 S N -0.105 115.594 115.700 -0.002 0.000 2.550 168 S HA 0.620 4.488 4.470 -1.004 0.000 0.270 168 S C 0.317 174.917 174.600 0.001 0.000 1.145 168 S CA -0.264 57.933 58.200 -0.005 0.000 0.852 168 S CB 1.240 64.430 63.200 -0.017 0.000 1.119 168 S HN 0.055 nan 8.310 nan 0.000 0.465 169 A N 1.762 124.584 122.820 0.004 0.000 2.348 169 A HA 0.360 4.078 4.320 -1.004 0.000 0.224 169 A C 0.160 177.751 177.584 0.012 0.000 1.227 169 A CA 0.126 52.171 52.037 0.012 0.000 0.885 169 A CB -0.173 18.836 19.000 0.015 0.000 0.933 169 A HN 0.686 nan 8.150 nan 0.000 0.506 170 D N -0.532 119.870 120.400 0.004 0.000 2.317 170 D HA 0.365 4.402 4.640 -1.004 0.000 0.234 170 D C 1.181 177.479 176.300 -0.003 0.000 1.112 170 D CA 0.177 54.180 54.000 0.006 0.000 0.840 170 D CB 1.192 41.995 40.800 0.005 0.000 1.078 170 D HN 0.034 nan 8.370 nan 0.000 0.486 171 T N 4.254 118.813 114.554 0.008 0.000 2.620 171 T HA -0.144 3.604 4.350 -1.004 0.000 0.267 171 T C -1.080 173.610 174.700 -0.017 0.000 1.044 171 T CA 1.653 63.755 62.100 0.003 0.000 1.161 171 T CB -0.783 68.100 68.868 0.025 0.000 0.862 171 T HN 0.507 nan 8.240 nan 0.000 0.438 172 P HA -0.042 nan 4.420 nan 0.000 0.217 172 P C 1.487 178.768 177.300 -0.030 0.000 1.150 172 P CA 1.162 64.258 63.100 -0.007 0.000 0.832 172 P CB -0.026 31.682 31.700 0.013 0.000 0.787 173 K N -0.427 119.953 120.400 -0.034 0.000 2.103 173 K HA 0.008 3.726 4.320 -1.004 0.000 0.204 173 K C 2.184 178.738 176.600 -0.076 0.000 1.052 173 K CA 0.976 57.237 56.287 -0.042 0.000 0.945 173 K CB -1.033 31.448 32.500 -0.032 0.000 0.722 173 K HN 0.254 nan 8.250 nan 0.000 0.443 174 I N 1.473 121.976 120.570 -0.112 0.000 2.226 174 I HA -0.320 3.247 4.170 -1.004 0.000 0.245 174 I C 2.480 178.344 176.117 -0.421 0.000 1.100 174 I CA 1.364 62.517 61.300 -0.245 0.000 1.374 174 I CB -0.291 37.575 38.000 -0.224 0.000 1.057 174 I HN 0.209 nan 8.210 nan 0.000 0.413 175 Q N 0.448 120.100 119.800 -0.247 0.000 2.124 175 Q HA -0.239 3.498 4.340 -1.004 0.000 0.202 175 Q C 2.124 178.092 176.000 -0.054 0.000 0.977 175 Q CA 1.540 57.259 55.803 -0.140 0.000 0.850 175 Q CB -0.109 28.601 28.738 -0.046 0.000 0.901 175 Q HN 0.530 nan 8.270 nan 0.000 0.429 176 E N -0.054 120.117 120.200 -0.048 0.000 2.051 176 E HA -0.175 3.573 4.350 -1.004 0.000 0.192 176 E C 2.058 178.669 176.600 0.019 0.000 0.991 176 E CA 1.053 57.448 56.400 -0.009 0.000 0.799 176 E CB -0.285 29.410 29.700 -0.008 0.000 0.748 176 E HN 0.486 nan 8.360 nan 0.000 0.449 177 G N 0.177 108.979 108.800 0.003 0.000 2.440 177 G HA2 -0.294 3.064 3.960 -1.004 0.000 0.218 177 G HA3 -0.294 3.064 3.960 -1.004 0.000 0.218 177 G C 1.088 176.112 174.900 0.206 0.000 1.154 177 G CA 1.158 46.298 45.100 0.066 0.000 0.767 177 G HN 0.363 nan 8.290 nan 0.000 0.552 178 H N -0.860 118.306 119.070 0.161 0.000 2.387 178 H HA -0.043 3.902 4.556 -1.018 0.000 0.299 178 H C 2.461 177.884 175.328 0.158 0.000 1.090 178 H CA 0.809 57.039 56.048 0.303 0.000 1.332 178 H CB 0.084 30.058 29.762 0.353 0.000 1.386 178 H HN 0.301 nan 8.280 nan 0.000 0.516 179 L N 0.651 121.938 121.223 0.107 0.000 2.056 179 L HA -0.127 3.611 4.340 -1.004 0.000 0.207 179 L C 2.194 178.977 176.870 -0.144 0.000 1.078 179 L CA 1.087 55.825 54.840 -0.169 0.000 0.749 179 L CB -0.448 41.476 42.059 -0.226 0.000 0.901 179 L HN 0.032 nan 8.230 nan 0.000 0.433 180 V N -0.275 119.666 119.914 0.046 0.000 2.295 180 V HA -0.311 3.207 4.120 -1.004 0.000 0.246 180 V C 2.546 178.739 176.094 0.165 0.000 1.049 180 V CA 2.141 64.520 62.300 0.132 0.000 1.024 180 V CB -0.569 31.327 31.823 0.122 0.000 0.648 180 V HN 0.436 nan 8.190 nan 0.000 0.447 181 L N 0.144 121.482 121.223 0.193 0.000 2.109 181 L HA -0.005 3.733 4.340 -1.004 0.000 0.207 181 L C 2.670 179.707 176.870 0.278 0.000 1.086 181 L CA 1.540 56.507 54.840 0.212 0.000 0.760 181 L CB -1.155 41.014 42.059 0.183 0.000 0.910 181 L HN 0.459 nan 8.230 nan 0.000 0.437 182 G N -1.173 107.815 108.800 0.314 0.000 2.418 182 G HA2 -0.268 3.090 3.960 -1.004 0.000 0.217 182 G HA3 -0.268 3.090 3.960 -1.004 0.000 0.217 182 G C 1.295 176.247 174.900 0.087 0.000 1.158 182 G CA 0.760 45.969 45.100 0.181 0.000 0.771 182 G HN 0.443 nan 8.290 nan 0.000 0.545 183 H N -0.125 118.964 119.070 0.032 0.000 2.353 183 H HA 0.025 4.111 4.556 -0.783 0.000 0.300 183 H C 2.639 177.916 175.328 -0.086 0.000 1.090 183 H CA 0.847 56.879 56.048 -0.028 0.000 1.327 183 H CB 0.055 29.948 29.762 0.218 0.000 1.383 183 H HN 0.318 nan 8.280 nan 0.000 0.508 184 I N -0.110 120.567 120.570 0.178 0.000 2.226 184 I HA -0.251 3.316 4.170 -1.004 0.000 0.245 184 I C 2.264 178.406 176.117 0.042 0.000 1.100 184 I CA 0.706 62.076 61.300 0.116 0.000 1.374 184 I CB -0.152 37.916 38.000 0.114 0.000 1.057 184 I HN 0.098 nan 8.210 nan 0.000 0.413 185 V N 0.396 120.348 119.914 0.063 0.000 2.287 185 V HA -0.358 3.159 4.120 -1.004 0.000 0.248 185 V C 2.647 178.719 176.094 -0.037 0.000 1.053 185 V CA 2.028 64.368 62.300 0.067 0.000 1.027 185 V CB -0.656 31.273 31.823 0.176 0.000 0.646 185 V HN 0.577 nan 8.190 nan 0.000 0.447 186 C N 0.579 119.766 119.300 -0.189 0.000 2.413 186 C HA -0.127 3.731 4.460 -1.004 0.000 0.277 186 C C 2.968 177.635 174.990 -0.537 0.000 1.228 186 C CA 0.991 59.672 59.018 -0.562 0.000 1.731 186 C CB -1.756 25.425 27.740 -0.932 0.000 2.042 186 C HN 0.700 nan 8.230 nan 0.000 0.468 187 G N 0.103 108.627 108.800 -0.459 0.000 2.440 187 G HA2 -0.195 3.162 3.960 -1.004 0.000 0.218 187 G HA3 -0.195 3.162 3.960 -1.004 0.000 0.218 187 G C 1.569 176.524 174.900 0.092 0.000 1.154 187 G CA 0.764 45.889 45.100 0.043 0.000 0.767 187 G HN 0.546 nan 8.290 nan 0.000 0.552 188 L N 0.022 121.268 121.223 0.038 0.000 2.027 188 L HA -0.081 3.657 4.340 -1.004 0.000 0.206 188 L C 3.033 179.944 176.870 0.068 0.000 1.074 188 L CA 0.529 55.416 54.840 0.078 0.000 0.745 188 L CB -0.466 41.624 42.059 0.053 0.000 0.898 188 L HN 0.108 nan 8.230 nan 0.000 0.433 189 V N -0.119 119.784 119.914 -0.020 0.000 2.261 189 V HA -0.309 3.208 4.120 -1.004 0.000 0.246 189 V C 2.469 178.516 176.094 -0.079 0.000 1.047 189 V CA 2.079 64.344 62.300 -0.058 0.000 1.015 189 V CB -0.518 31.240 31.823 -0.108 0.000 0.642 189 V HN 0.517 nan 8.190 nan 0.000 0.446 190 E N -0.147 119.989 120.200 -0.107 0.000 2.058 190 E HA -0.343 3.404 4.350 -1.004 0.000 0.194 190 E C 2.212 178.929 176.600 0.195 0.000 0.997 190 E CA 2.076 58.467 56.400 -0.015 0.000 0.801 190 E CB -0.232 29.418 29.700 -0.082 0.000 0.746 190 E HN 0.805 nan 8.360 nan 0.000 0.450 191 H N -0.173 119.011 119.070 0.191 0.000 2.353 191 H HA -0.047 3.905 4.556 -1.007 0.000 0.300 191 H C 2.223 177.634 175.328 0.139 0.000 1.090 191 H CA 1.978 58.187 56.048 0.269 0.000 1.327 191 H CB -0.286 29.597 29.762 0.202 0.000 1.383 191 H HN 0.105 nan 8.280 nan 0.000 0.508 192 S N -0.695 115.025 115.700 0.034 0.000 2.356 192 S HA -0.102 3.766 4.470 -1.004 0.000 0.223 192 S C 2.129 176.633 174.600 -0.159 0.000 1.032 192 S CA 1.579 59.741 58.200 -0.065 0.000 1.005 192 S CB -0.320 62.873 63.200 -0.011 0.000 0.867 192 S HN 0.510 nan 8.310 nan 0.000 0.449 193 I N -0.988 119.448 120.570 -0.224 0.000 2.480 193 I HA 0.056 3.623 4.170 -1.004 0.000 0.251 193 I C 1.201 177.016 176.117 -0.503 0.000 1.124 193 I CA 1.084 62.102 61.300 -0.469 0.000 1.444 193 I CB -0.097 37.446 38.000 -0.762 0.000 1.098 193 I HN 0.296 nan 8.210 nan 0.000 0.428 194 F N 0.065 120.055 119.950 0.066 0.000 2.746 194 F HA 0.348 4.268 4.527 -1.011 0.000 0.320 194 F C 1.555 177.469 175.800 0.189 0.000 1.097 194 F CA -0.571 57.525 58.000 0.161 0.000 1.195 194 F CB 0.226 39.366 39.000 0.234 0.000 1.056 194 F HN -0.107 nan 8.300 nan 0.000 0.562 195 G N 0.000 108.892 108.800 0.154 0.000 5.446 195 G HA2 0.000 3.358 3.960 -1.004 0.000 0.244 195 G HA3 0.000 3.358 3.960 -1.004 0.000 0.244 195 G CA 0.000 45.002 45.100 -0.164 0.000 0.502 195 G HN 0.000 nan 8.290 nan 0.000 0.925