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 3lll_1_A DATA FIRST_RESID 17 DATA SEQUENCE DSFWEVGNYK RTVKRIDDGH RLCGDLMNCL HERARIEKAY AQQLTEWARR DATA SEQUENCE WRQLVEKGPQ YGTVEKAWIA VMSEAERVSE LHLEVKASLM NEDFEKIKNW DATA SEQUENCE QKEAFHKQMM GGFKETKEAE DGFRKAQKPW AKKLKEVEAA KKAHHTACKE DATA SEQUENCE EKLAISREAN SKADPSLNPE QLKKLQDKIE KCKQDVLKTK DKYEKSLKEL DATA SEQUENCE DQTTPQYMEN MEQVFEQCQQ FEEKRLRFFR EVLLEVQKHL DLSNVASYKT DATA SEQUENCE IYRELEQSIK AADAVEDLRW FRANHGPGMA MNWPQFE 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 17 D HA 0.000 nan 4.640 nan 0.000 0.175 17 D C 0.000 176.336 176.300 0.060 0.000 2.045 17 D CA 0.000 54.027 54.000 0.045 0.000 0.868 17 D CB 0.000 40.829 40.800 0.048 0.000 0.688 18 S N -0.490 115.261 115.700 0.085 0.000 2.646 18 S HA 0.370 4.888 4.470 0.080 0.000 0.276 18 S C 1.007 175.667 174.600 0.101 0.000 1.222 18 S CA -0.352 57.922 58.200 0.123 0.000 1.014 18 S CB 0.330 63.642 63.200 0.187 0.000 0.991 18 S HN 0.175 nan 8.310 nan 0.000 0.533 19 F N 2.488 122.392 119.950 -0.077 0.000 2.269 19 F HA 0.043 4.618 4.527 0.079 0.000 0.301 19 F C 1.042 176.701 175.800 -0.235 0.000 1.082 19 F CA 1.178 59.041 58.000 -0.229 0.000 1.360 19 F CB -0.236 38.502 39.000 -0.437 0.000 1.041 19 F HN 0.692 nan 8.300 nan 0.000 0.512 20 W N 1.616 122.775 121.300 -0.235 0.000 2.937 20 W HA 0.098 4.807 4.660 0.081 0.000 0.245 20 W C 0.625 177.054 176.519 -0.150 0.000 1.306 20 W CA -0.024 57.132 57.345 -0.316 0.000 1.470 20 W CB -0.331 29.057 29.460 -0.120 0.000 1.132 20 W HN -0.085 nan 8.180 nan 0.000 0.675 21 E N 1.010 121.265 120.200 0.091 0.000 2.289 21 E HA 0.154 4.552 4.350 0.080 0.000 0.278 21 E C 0.342 176.988 176.600 0.077 0.000 1.032 21 E CA -0.534 55.939 56.400 0.122 0.000 0.854 21 E CB 1.313 31.073 29.700 0.100 0.000 1.046 21 E HN -0.179 nan 8.360 nan 0.000 0.409 22 V N 1.437 121.446 119.914 0.158 0.000 2.752 22 V HA 0.130 4.298 4.120 0.080 0.000 0.306 22 V C 1.257 177.415 176.094 0.106 0.000 1.099 22 V CA 0.718 63.123 62.300 0.176 0.000 1.240 22 V CB -0.031 31.910 31.823 0.197 0.000 0.887 22 V HN 1.014 nan 8.190 nan 0.000 0.499 23 G N 3.850 112.748 108.800 0.163 0.000 2.320 23 G HA2 -0.305 3.702 3.960 0.080 0.000 0.242 23 G HA3 -0.305 3.702 3.960 0.080 0.000 0.242 23 G C 0.380 175.034 174.900 -0.410 0.000 1.033 23 G CA 0.422 45.427 45.100 -0.158 0.000 0.620 23 G HN 0.939 nan 8.290 nan 0.000 0.517 24 N N 1.003 119.601 118.700 -0.170 0.000 2.683 24 N HA 0.321 5.109 4.740 0.080 0.000 0.256 24 N C 0.709 176.144 175.510 -0.125 0.000 1.270 24 N CA 0.806 53.764 53.050 -0.154 0.000 0.954 24 N CB -0.575 37.874 38.487 -0.063 0.000 1.289 24 N HN 0.827 nan 8.380 nan 0.000 0.508 25 Y N -1.852 118.321 120.300 -0.213 0.000 2.612 25 Y HA 0.345 4.943 4.550 0.079 0.000 0.250 25 Y C 1.370 177.111 175.900 -0.266 0.000 1.175 25 Y CA -0.737 57.171 58.100 -0.320 0.000 1.205 25 Y CB -0.103 37.870 38.460 -0.812 0.000 1.201 25 Y HN -0.030 nan 8.280 nan 0.000 0.532 26 K N 0.625 120.797 120.400 -0.380 0.000 2.062 26 K HA -0.120 4.247 4.320 0.080 0.000 0.205 26 K C 1.926 178.489 176.600 -0.062 0.000 1.051 26 K CA 1.137 57.286 56.287 -0.231 0.000 0.941 26 K CB -0.213 32.145 32.500 -0.237 0.000 0.719 26 K HN 0.166 nan 8.250 nan 0.000 0.440 27 R N 1.584 122.060 120.500 -0.040 0.000 2.103 27 R HA -0.122 4.266 4.340 0.080 0.000 0.242 27 R C 2.317 178.645 176.300 0.047 0.000 1.142 27 R CA 2.339 58.445 56.100 0.009 0.000 0.960 27 R CB -1.120 29.188 30.300 0.012 0.000 0.858 27 R HN 0.411 nan 8.270 nan 0.000 0.439 28 T N -1.560 113.035 114.554 0.069 0.000 3.055 28 T HA 0.051 4.449 4.350 0.080 0.000 0.265 28 T C 1.439 176.235 174.700 0.159 0.000 1.111 28 T CA 1.014 63.191 62.100 0.129 0.000 1.118 28 T CB -0.008 68.990 68.868 0.216 0.000 0.909 28 T HN 0.076 nan 8.240 nan 0.000 0.501 29 V N 0.748 120.745 119.914 0.139 0.000 2.599 29 V HA 0.149 4.317 4.120 0.080 0.000 0.245 29 V C 2.528 178.713 176.094 0.152 0.000 1.046 29 V CA 1.143 63.556 62.300 0.189 0.000 1.065 29 V CB -0.315 31.634 31.823 0.210 0.000 0.703 29 V HN 0.295 nan 8.190 nan 0.000 0.464 30 K N 1.095 121.557 120.400 0.104 0.000 2.211 30 K HA -0.171 4.197 4.320 0.080 0.000 0.204 30 K C 2.184 178.851 176.600 0.112 0.000 1.047 30 K CA 1.249 57.594 56.287 0.098 0.000 0.935 30 K CB -0.441 32.094 32.500 0.059 0.000 0.728 30 K HN 0.353 nan 8.250 nan 0.000 0.452 31 R N 0.512 121.077 120.500 0.108 0.000 2.139 31 R HA -0.157 4.231 4.340 0.080 0.000 0.243 31 R C 1.843 178.234 176.300 0.153 0.000 1.145 31 R CA 1.668 57.830 56.100 0.103 0.000 0.976 31 R CB -0.353 29.999 30.300 0.087 0.000 0.866 31 R HN 0.277 nan 8.270 nan 0.000 0.449 32 I N 1.151 121.842 120.570 0.202 0.000 2.113 32 I HA -0.277 3.941 4.170 0.080 0.000 0.238 32 I C 1.757 178.045 176.117 0.286 0.000 1.070 32 I CA 1.513 62.987 61.300 0.291 0.000 1.332 32 I CB -0.541 37.611 38.000 0.255 0.000 1.044 32 I HN 0.149 nan 8.210 nan 0.000 0.402 33 D N 0.971 121.512 120.400 0.236 0.000 2.182 33 D HA -0.186 4.502 4.640 0.080 0.000 0.201 33 D C 1.722 178.111 176.300 0.147 0.000 0.986 33 D CA 1.312 55.447 54.000 0.225 0.000 0.847 33 D CB -0.444 40.513 40.800 0.263 0.000 0.942 33 D HN 0.332 nan 8.370 nan 0.000 0.467 34 D N 0.004 120.481 120.400 0.128 0.000 2.097 34 D HA -0.083 4.605 4.640 0.080 0.000 0.195 34 D C 2.228 178.566 176.300 0.063 0.000 0.989 34 D CA 1.412 55.463 54.000 0.084 0.000 0.827 34 D CB -0.778 40.060 40.800 0.064 0.000 0.966 34 D HN 0.258 nan 8.370 nan 0.000 0.456 35 G N -0.371 108.493 108.800 0.106 0.000 2.505 35 G HA2 -0.365 3.643 3.960 0.080 0.000 0.220 35 G HA3 -0.365 3.643 3.960 0.080 0.000 0.220 35 G C 1.531 176.458 174.900 0.045 0.000 1.145 35 G CA 1.639 46.819 45.100 0.133 0.000 0.761 35 G HN 0.395 nan 8.290 nan 0.000 0.571 36 H N 0.502 119.349 119.070 -0.372 0.000 2.261 36 H HA -0.012 4.588 4.556 0.073 0.000 0.301 36 H C 2.616 177.755 175.328 -0.314 0.000 1.067 36 H CA 1.971 57.480 56.048 -0.899 0.000 1.297 36 H CB -0.271 28.608 29.762 -1.471 0.000 1.377 36 H HN 0.258 nan 8.280 nan 0.000 0.492 37 R N 0.446 120.914 120.500 -0.054 0.000 2.113 37 R HA -0.184 4.204 4.340 0.080 0.000 0.244 37 R C 2.315 178.594 176.300 -0.035 0.000 1.142 37 R CA 2.121 58.217 56.100 -0.007 0.000 0.953 37 R CB -0.640 29.701 30.300 0.069 0.000 0.860 37 R HN 0.457 nan 8.270 nan 0.000 0.438 38 L N 0.356 121.586 121.223 0.011 0.000 2.013 38 L HA -0.329 4.058 4.340 0.080 0.000 0.212 38 L C 2.929 179.889 176.870 0.150 0.000 1.073 38 L CA 1.812 56.708 54.840 0.093 0.000 0.753 38 L CB -0.625 41.492 42.059 0.096 0.000 0.890 38 L HN 0.445 nan 8.230 nan 0.000 0.432 39 C N -0.049 119.324 119.300 0.122 0.000 2.393 39 C HA -0.181 4.327 4.460 0.080 0.000 0.276 39 C C 2.916 177.862 174.990 -0.074 0.000 1.215 39 C CA 1.001 60.062 59.018 0.070 0.000 1.743 39 C CB -1.710 26.052 27.740 0.037 0.000 2.044 39 C HN 0.741 nan 8.230 nan 0.000 0.464 40 G N 0.314 109.027 108.800 -0.145 0.000 2.442 40 G HA2 -0.235 3.772 3.960 0.080 0.000 0.219 40 G HA3 -0.235 3.772 3.960 0.080 0.000 0.219 40 G C 1.107 175.985 174.900 -0.036 0.000 1.141 40 G CA 1.471 46.504 45.100 -0.112 0.000 0.763 40 G HN 0.520 nan 8.290 nan 0.000 0.554 41 D N 0.012 120.408 120.400 -0.007 0.000 2.097 41 D HA -0.071 4.617 4.640 0.080 0.000 0.197 41 D C 2.325 178.635 176.300 0.017 0.000 0.984 41 D CA 0.402 54.415 54.000 0.021 0.000 0.826 41 D CB -0.467 40.358 40.800 0.041 0.000 0.973 41 D HN 0.218 nan 8.370 nan 0.000 0.460 42 L N 0.321 121.540 121.223 -0.008 0.000 2.131 42 L HA -0.069 4.318 4.340 0.080 0.000 0.210 42 L C 2.036 178.871 176.870 -0.059 0.000 1.092 42 L CA 1.405 56.200 54.840 -0.075 0.000 0.759 42 L CB -0.419 41.486 42.059 -0.256 0.000 0.903 42 L HN 0.014 nan 8.230 nan 0.000 0.435 43 M N -1.033 118.534 119.600 -0.055 0.000 2.099 43 M HA -0.170 4.357 4.480 0.080 0.000 0.262 43 M C 1.892 178.347 176.300 0.259 0.000 1.067 43 M CA 1.524 56.834 55.300 0.017 0.000 1.124 43 M CB -0.604 31.870 32.600 -0.209 0.000 1.353 43 M HN 0.262 nan 8.290 nan 0.000 0.410 44 N N 0.392 119.187 118.700 0.158 0.000 2.166 44 N HA -0.163 4.625 4.740 0.080 0.000 0.186 44 N C 1.820 177.417 175.510 0.146 0.000 1.019 44 N CA 1.204 54.347 53.050 0.155 0.000 0.856 44 N CB -0.859 37.674 38.487 0.078 0.000 0.993 44 N HN 0.435 nan 8.380 nan 0.000 0.426 45 C N 0.624 119.979 119.300 0.093 0.000 2.429 45 C HA 0.012 4.520 4.460 0.080 0.000 0.277 45 C C 2.536 177.567 174.990 0.068 0.000 1.262 45 C CA 0.470 59.524 59.018 0.060 0.000 1.733 45 C CB -1.145 26.609 27.740 0.023 0.000 2.010 45 C HN 0.389 nan 8.230 nan 0.000 0.483 46 L N -0.404 120.878 121.223 0.099 0.000 2.131 46 L HA -0.069 4.318 4.340 0.080 0.000 0.206 46 L C 2.887 179.818 176.870 0.102 0.000 1.087 46 L CA 1.599 56.495 54.840 0.093 0.000 0.767 46 L CB -1.080 41.051 42.059 0.120 0.000 0.917 46 L HN 0.530 nan 8.230 nan 0.000 0.441 47 H N 1.084 120.197 119.070 0.072 0.000 2.353 47 H HA -0.161 4.450 4.556 0.092 0.000 0.300 47 H C 1.802 177.109 175.328 -0.035 0.000 1.090 47 H CA 1.821 57.845 56.048 -0.040 0.000 1.327 47 H CB 0.333 30.061 29.762 -0.057 0.000 1.383 47 H HN 0.438 nan 8.280 nan 0.000 0.508 48 E N -0.062 120.194 120.200 0.094 0.000 2.204 48 E HA -0.147 4.251 4.350 0.080 0.000 0.194 48 E C 2.408 178.989 176.600 -0.032 0.000 0.989 48 E CA 0.331 56.751 56.400 0.033 0.000 0.824 48 E CB 0.130 29.873 29.700 0.071 0.000 0.756 48 E HN 0.204 nan 8.360 nan 0.000 0.477 49 R N 1.329 121.813 120.500 -0.025 0.000 2.062 49 R HA -0.052 4.335 4.340 0.080 0.000 0.231 49 R C 2.060 178.326 176.300 -0.057 0.000 1.136 49 R CA 1.678 57.758 56.100 -0.033 0.000 0.948 49 R CB -0.606 29.684 30.300 -0.016 0.000 0.845 49 R HN 0.117 nan 8.270 nan 0.000 0.430 50 A N 0.368 123.133 122.820 -0.092 0.000 1.930 50 A HA -0.114 4.254 4.320 0.080 0.000 0.217 50 A C 2.218 179.721 177.584 -0.135 0.000 1.175 50 A CA 1.452 53.425 52.037 -0.107 0.000 0.627 50 A CB -0.567 18.345 19.000 -0.146 0.000 0.815 50 A HN 0.388 nan 8.150 nan 0.000 0.443 51 R N -0.367 120.003 120.500 -0.217 0.000 2.159 51 R HA -0.073 4.314 4.340 0.080 0.000 0.237 51 R C 1.674 177.924 176.300 -0.084 0.000 1.131 51 R CA 1.527 57.511 56.100 -0.194 0.000 0.982 51 R CB -0.306 29.853 30.300 -0.235 0.000 0.868 51 R HN 0.600 nan 8.270 nan 0.000 0.453 52 I N 0.265 120.799 120.570 -0.060 0.000 2.400 52 I HA -0.148 4.070 4.170 0.080 0.000 0.248 52 I C 1.836 177.953 176.117 0.000 0.000 1.109 52 I CA 0.633 61.916 61.300 -0.028 0.000 1.425 52 I CB -0.201 37.775 38.000 -0.039 0.000 1.094 52 I HN 0.135 nan 8.210 nan 0.000 0.425 53 E N 1.191 121.392 120.200 0.000 0.000 2.160 53 E HA -0.273 4.125 4.350 0.080 0.000 0.195 53 E C 1.947 178.603 176.600 0.093 0.000 0.991 53 E CA 1.116 57.553 56.400 0.062 0.000 0.810 53 E CB -0.200 29.555 29.700 0.092 0.000 0.742 53 E HN 0.471 nan 8.360 nan 0.000 0.466 54 K N 0.677 121.097 120.400 0.033 0.000 2.007 54 K HA -0.020 4.347 4.320 0.080 0.000 0.206 54 K C 2.162 178.778 176.600 0.027 0.000 1.047 54 K CA 1.017 57.317 56.287 0.022 0.000 0.937 54 K CB -0.073 32.413 32.500 -0.022 0.000 0.718 54 K HN 0.037 nan 8.250 nan 0.000 0.438 55 A N 0.428 123.263 122.820 0.024 0.000 1.978 55 A HA -0.210 4.158 4.320 0.080 0.000 0.220 55 A C 2.024 179.641 177.584 0.054 0.000 1.170 55 A CA 1.447 53.501 52.037 0.029 0.000 0.636 55 A CB -0.822 18.193 19.000 0.024 0.000 0.810 55 A HN 0.619 nan 8.150 nan 0.000 0.448 56 Y N 0.396 120.654 120.300 -0.071 0.000 2.263 56 Y HA 0.055 4.652 4.550 0.078 0.000 0.292 56 Y C 2.519 178.373 175.900 -0.077 0.000 1.130 56 Y CA 0.799 58.834 58.100 -0.109 0.000 1.179 56 Y CB -0.482 37.848 38.460 -0.215 0.000 0.998 56 Y HN 0.297 nan 8.280 nan 0.000 0.532 57 A N 0.161 122.920 122.820 -0.102 0.000 1.872 57 A HA -0.184 4.184 4.320 0.080 0.000 0.214 57 A C 2.108 179.640 177.584 -0.087 0.000 1.187 57 A CA 1.632 53.601 52.037 -0.115 0.000 0.614 57 A CB -0.712 18.304 19.000 0.027 0.000 0.826 57 A HN 0.602 nan 8.150 nan 0.000 0.442 58 Q N -0.545 119.232 119.800 -0.037 0.000 2.135 58 Q HA -0.240 4.148 4.340 0.080 0.000 0.204 58 Q C 2.248 178.241 176.000 -0.011 0.000 0.981 58 Q CA 1.734 57.529 55.803 -0.014 0.000 0.856 58 Q CB -0.205 28.533 28.738 -0.001 0.000 0.902 58 Q HN 0.733 nan 8.270 nan 0.000 0.425 59 Q N -0.041 119.736 119.800 -0.039 0.000 2.172 59 Q HA -0.081 4.307 4.340 0.080 0.000 0.200 59 Q C 2.104 178.104 176.000 -0.000 0.000 0.964 59 Q CA 0.748 56.542 55.803 -0.015 0.000 0.855 59 Q CB 0.113 28.832 28.738 -0.032 0.000 0.918 59 Q HN 0.428 nan 8.270 nan 0.000 0.444 60 L N 0.079 121.239 121.223 -0.106 0.000 2.049 60 L HA -0.133 4.255 4.340 0.080 0.000 0.203 60 L C 2.754 179.704 176.870 0.133 0.000 1.074 60 L CA 1.633 56.450 54.840 -0.039 0.000 0.749 60 L CB -0.976 40.952 42.059 -0.217 0.000 0.907 60 L HN 0.347 nan 8.230 nan 0.000 0.439 61 T N -3.228 111.362 114.554 0.059 0.000 2.759 61 T HA -0.181 4.216 4.350 0.080 0.000 0.269 61 T C 1.708 176.459 174.700 0.085 0.000 1.042 61 T CA 1.021 63.162 62.100 0.069 0.000 1.140 61 T CB -0.260 68.626 68.868 0.030 0.000 0.864 61 T HN 0.177 nan 8.240 nan 0.000 0.455 62 E N -0.088 120.166 120.200 0.091 0.000 2.274 62 E HA -0.018 4.380 4.350 0.080 0.000 0.194 62 E C 1.515 178.203 176.600 0.148 0.000 0.996 62 E CA 0.463 56.912 56.400 0.082 0.000 0.840 62 E CB -0.332 29.406 29.700 0.063 0.000 0.772 62 E HN 0.827 nan 8.360 nan 0.000 0.491 63 W N 1.413 122.741 121.300 0.047 0.000 2.467 63 W HA -0.020 4.687 4.660 0.079 0.000 0.275 63 W C 2.092 178.727 176.519 0.193 0.000 1.239 63 W CA 1.653 59.086 57.345 0.147 0.000 1.266 63 W CB -0.051 29.486 29.460 0.130 0.000 1.112 63 W HN 0.017 nan 8.180 nan 0.000 0.576 64 A N 0.665 123.558 122.820 0.122 0.000 1.840 64 A HA -0.121 4.247 4.320 0.080 0.000 0.214 64 A C 2.104 179.623 177.584 -0.108 0.000 1.198 64 A CA 1.573 53.578 52.037 -0.053 0.000 0.608 64 A CB -1.067 17.963 19.000 0.050 0.000 0.839 64 A HN 0.314 nan 8.150 nan 0.000 0.443 65 R N -0.782 119.683 120.500 -0.059 0.000 2.170 65 R HA -0.157 4.231 4.340 0.080 0.000 0.242 65 R C 2.354 178.565 176.300 -0.150 0.000 1.145 65 R CA 1.371 57.418 56.100 -0.088 0.000 0.984 65 R CB -0.234 30.031 30.300 -0.057 0.000 0.869 65 R HN 0.393 nan 8.270 nan 0.000 0.455 66 R N -0.309 120.083 120.500 -0.179 0.000 2.057 66 R HA -0.138 4.249 4.340 0.080 0.000 0.229 66 R C 1.397 177.400 176.300 -0.495 0.000 1.136 66 R CA 1.786 57.691 56.100 -0.326 0.000 0.952 66 R CB -0.363 29.750 30.300 -0.311 0.000 0.848 66 R HN 0.330 nan 8.270 nan 0.000 0.430 67 W N -0.177 120.869 121.300 -0.423 0.000 2.942 67 W HA 0.228 4.935 4.660 0.079 0.000 0.263 67 W C 2.195 178.446 176.519 -0.447 0.000 1.296 67 W CA -0.229 56.839 57.345 -0.461 0.000 1.504 67 W CB 0.025 29.107 29.460 -0.630 0.000 1.096 67 W HN 0.069 nan 8.180 nan 0.000 0.639 68 R N 0.770 121.152 120.500 -0.196 0.000 2.193 68 R HA -0.168 4.220 4.340 0.080 0.000 0.229 68 R C 2.116 178.289 176.300 -0.212 0.000 1.110 68 R CA 1.514 57.491 56.100 -0.205 0.000 0.988 68 R CB -0.084 30.124 30.300 -0.153 0.000 0.871 68 R HN 0.275 nan 8.270 nan 0.000 0.458 69 Q N -0.124 119.544 119.800 -0.219 0.000 2.200 69 Q HA -0.026 4.361 4.340 0.080 0.000 0.197 69 Q C 1.934 177.791 176.000 -0.240 0.000 0.953 69 Q CA 0.569 56.246 55.803 -0.209 0.000 0.851 69 Q CB 0.129 28.750 28.738 -0.196 0.000 0.938 69 Q HN 0.351 nan 8.270 nan 0.000 0.488 70 L N 0.524 121.575 121.223 -0.287 0.000 2.079 70 L HA -0.168 4.219 4.340 0.080 0.000 0.210 70 L C 2.406 179.104 176.870 -0.287 0.000 1.081 70 L CA 0.785 55.457 54.840 -0.280 0.000 0.752 70 L CB -0.357 41.484 42.059 -0.363 0.000 0.896 70 L HN 0.149 nan 8.230 nan 0.000 0.433 71 V N -0.525 119.155 119.914 -0.391 0.000 2.323 71 V HA -0.216 3.952 4.120 0.080 0.000 0.244 71 V C 2.543 178.371 176.094 -0.444 0.000 1.041 71 V CA 1.633 63.578 62.300 -0.591 0.000 1.025 71 V CB -0.416 30.886 31.823 -0.869 0.000 0.656 71 V HN 0.440 nan 8.190 nan 0.000 0.451 72 E N 0.256 120.253 120.200 -0.339 0.000 2.204 72 E HA -0.175 4.223 4.350 0.080 0.000 0.194 72 E C 1.849 178.305 176.600 -0.239 0.000 0.989 72 E CA 0.834 57.072 56.400 -0.270 0.000 0.824 72 E CB 0.086 29.675 29.700 -0.184 0.000 0.756 72 E HN 0.406 nan 8.360 nan 0.000 0.477 73 K N -0.039 120.231 120.400 -0.217 0.000 2.393 73 K HA 0.139 4.507 4.320 0.080 0.000 0.193 73 K C 0.831 177.334 176.600 -0.162 0.000 1.026 73 K CA 0.244 56.439 56.287 -0.153 0.000 1.064 73 K CB 0.587 33.009 32.500 -0.129 0.000 0.833 73 K HN 0.022 nan 8.250 nan 0.000 0.521 74 G N 1.680 110.333 108.800 -0.246 0.000 2.547 74 G HA2 0.243 4.251 3.960 0.080 0.000 0.291 74 G HA3 0.243 4.251 3.960 0.080 0.000 0.291 74 G C -2.075 172.660 174.900 -0.275 0.000 1.211 74 G CA -1.038 43.937 45.100 -0.209 0.000 0.950 74 G HN -0.134 nan 8.290 nan 0.000 0.504 75 P HA 0.067 nan 4.420 nan 0.000 0.247 75 P C 0.102 177.366 177.300 -0.061 0.000 1.225 75 P CA 0.336 63.435 63.100 -0.002 0.000 0.768 75 P CB 0.349 32.095 31.700 0.077 0.000 1.020 76 Q N 0.544 120.189 119.800 -0.258 0.000 2.421 76 Q HA 0.259 4.646 4.340 0.080 0.000 0.242 76 Q C -1.087 174.710 176.000 -0.338 0.000 1.024 76 Q CA -0.311 55.404 55.803 -0.147 0.000 0.891 76 Q CB -0.350 28.383 28.738 -0.009 0.000 1.222 76 Q HN 0.118 nan 8.270 nan 0.000 0.483 77 Y N 1.737 122.033 120.300 -0.006 0.000 2.732 77 Y HA 0.812 5.410 4.550 0.080 0.000 0.327 77 Y C 1.249 177.099 175.900 -0.084 0.000 1.162 77 Y CA -0.107 57.951 58.100 -0.070 0.000 1.238 77 Y CB 1.000 39.390 38.460 -0.118 0.000 1.443 77 Y HN 0.789 nan 8.280 nan 0.000 0.584 78 G N -0.225 108.589 108.800 0.025 0.000 2.693 78 G HA2 -0.288 3.719 3.960 0.080 0.000 0.226 78 G HA3 -0.288 3.719 3.960 0.080 0.000 0.226 78 G C 0.872 175.762 174.900 -0.017 0.000 1.354 78 G CA 0.167 45.228 45.100 -0.064 0.000 0.873 78 G HN 1.167 nan 8.290 nan 0.000 0.562 79 T N -2.342 112.208 114.554 -0.007 0.000 2.708 79 T HA -0.106 4.291 4.350 0.080 0.000 0.266 79 T C 2.427 177.149 174.700 0.036 0.000 1.037 79 T CA 3.147 65.254 62.100 0.011 0.000 1.146 79 T CB -0.606 68.273 68.868 0.017 0.000 0.865 79 T HN 1.305 nan 8.240 nan 0.000 0.435 80 V N 2.263 122.207 119.914 0.050 0.000 2.380 80 V HA -0.218 3.950 4.120 0.080 0.000 0.251 80 V C 2.786 178.958 176.094 0.130 0.000 1.063 80 V CA 2.325 64.671 62.300 0.076 0.000 1.055 80 V CB -0.931 30.937 31.823 0.075 0.000 0.657 80 V HN 0.672 nan 8.190 nan 0.000 0.455 81 E N 0.236 120.496 120.200 0.099 0.000 2.051 81 E HA -0.298 4.100 4.350 0.080 0.000 0.192 81 E C 2.228 178.869 176.600 0.068 0.000 0.991 81 E CA 1.564 58.010 56.400 0.076 0.000 0.799 81 E CB 0.000 29.679 29.700 -0.036 0.000 0.748 81 E HN 0.490 nan 8.360 nan 0.000 0.449 82 K N 0.687 121.110 120.400 0.038 0.000 2.032 82 K HA -0.106 4.261 4.320 0.080 0.000 0.209 82 K C 1.984 178.624 176.600 0.066 0.000 1.048 82 K CA 1.470 57.774 56.287 0.028 0.000 0.927 82 K CB -0.585 31.922 32.500 0.011 0.000 0.712 82 K HN 0.251 nan 8.250 nan 0.000 0.441 83 A N 0.485 123.353 122.820 0.081 0.000 1.908 83 A HA -0.215 4.152 4.320 0.080 0.000 0.218 83 A C 1.997 179.671 177.584 0.149 0.000 1.181 83 A CA 1.593 53.680 52.037 0.083 0.000 0.627 83 A CB -0.914 18.120 19.000 0.056 0.000 0.818 83 A HN 0.542 nan 8.150 nan 0.000 0.445 84 W N 0.819 122.096 121.300 -0.038 0.000 2.329 84 W HA -0.173 4.534 4.660 0.079 0.000 0.324 84 W C 1.980 178.467 176.519 -0.054 0.000 1.222 84 W CA 1.645 58.961 57.345 -0.048 0.000 1.270 84 W CB -1.100 28.323 29.460 -0.061 0.000 1.167 84 W HN 0.337 nan 8.180 nan 0.000 0.467 85 I N 1.448 122.134 120.570 0.194 0.000 2.300 85 I HA -0.366 3.852 4.170 0.080 0.000 0.252 85 I C 2.503 178.656 176.117 0.059 0.000 1.119 85 I CA 1.536 62.847 61.300 0.020 0.000 1.384 85 I CB -1.068 36.892 38.000 -0.067 0.000 1.062 85 I HN 0.006 nan 8.210 nan 0.000 0.426 86 A N 0.359 123.228 122.820 0.080 0.000 2.032 86 A HA -0.170 4.197 4.320 0.080 0.000 0.221 86 A C 2.400 180.021 177.584 0.061 0.000 1.165 86 A CA 1.815 53.882 52.037 0.050 0.000 0.645 86 A CB -0.793 18.233 19.000 0.043 0.000 0.807 86 A HN 0.299 nan 8.150 nan 0.000 0.453 87 V N -0.895 119.091 119.914 0.121 0.000 2.307 87 V HA -0.288 3.880 4.120 0.080 0.000 0.245 87 V C 2.520 178.725 176.094 0.185 0.000 1.045 87 V CA 2.234 64.630 62.300 0.160 0.000 1.024 87 V CB -0.692 31.274 31.823 0.239 0.000 0.651 87 V HN 0.542 nan 8.190 nan 0.000 0.449 88 M N 0.324 119.998 119.600 0.124 0.000 2.108 88 M HA -0.208 4.320 4.480 0.080 0.000 0.257 88 M C 2.344 178.691 176.300 0.079 0.000 1.071 88 M CA 2.093 57.431 55.300 0.064 0.000 1.093 88 M CB -0.808 31.748 32.600 -0.074 0.000 1.345 88 M HN 0.296 nan 8.290 nan 0.000 0.403 89 S N 0.026 115.747 115.700 0.035 0.000 2.356 89 S HA -0.205 4.313 4.470 0.080 0.000 0.223 89 S C 1.795 176.389 174.600 -0.009 0.000 1.032 89 S CA 1.715 59.918 58.200 0.006 0.000 1.005 89 S CB -0.523 62.669 63.200 -0.013 0.000 0.867 89 S HN 0.691 nan 8.310 nan 0.000 0.449 90 E N 2.363 122.546 120.200 -0.029 0.000 2.153 90 E HA -0.003 4.394 4.350 0.080 0.000 0.194 90 E C 1.759 178.331 176.600 -0.046 0.000 0.988 90 E CA 1.251 57.575 56.400 -0.126 0.000 0.811 90 E CB -0.571 28.992 29.700 -0.228 0.000 0.746 90 E HN 0.402 nan 8.360 nan 0.000 0.466 91 A N 0.526 123.400 122.820 0.089 0.000 2.067 91 A HA -0.138 4.229 4.320 0.080 0.000 0.219 91 A C 1.923 179.568 177.584 0.102 0.000 1.158 91 A CA 1.439 53.569 52.037 0.155 0.000 0.661 91 A CB -0.349 18.917 19.000 0.443 0.000 0.801 91 A HN 0.382 nan 8.150 nan 0.000 0.452 92 E N -0.722 119.520 120.200 0.070 0.000 2.075 92 E HA -0.017 4.381 4.350 0.080 0.000 0.190 92 E C 2.216 178.833 176.600 0.027 0.000 0.969 92 E CA 0.302 56.729 56.400 0.045 0.000 0.815 92 E CB -0.096 29.622 29.700 0.030 0.000 0.776 92 E HN 0.468 nan 8.360 nan 0.000 0.457 93 R N 0.638 121.138 120.500 0.001 0.000 2.152 93 R HA -0.081 4.306 4.340 0.080 0.000 0.232 93 R C 2.283 178.595 176.300 0.019 0.000 1.117 93 R CA 0.714 56.809 56.100 -0.009 0.000 0.981 93 R CB -0.137 30.131 30.300 -0.054 0.000 0.870 93 R HN 0.051 nan 8.270 nan 0.000 0.451 94 V N -0.081 119.854 119.914 0.034 0.000 2.283 94 V HA -0.225 3.943 4.120 0.080 0.000 0.243 94 V C 2.359 178.579 176.094 0.210 0.000 1.039 94 V CA 1.972 64.358 62.300 0.143 0.000 1.016 94 V CB -0.321 31.615 31.823 0.188 0.000 0.650 94 V HN 0.343 nan 8.190 nan 0.000 0.449 95 S N -0.501 115.277 115.700 0.130 0.000 2.387 95 S HA -0.326 4.191 4.470 0.080 0.000 0.230 95 S C 2.054 176.724 174.600 0.117 0.000 1.035 95 S CA 2.340 60.601 58.200 0.101 0.000 1.014 95 S CB -0.355 62.855 63.200 0.016 0.000 0.836 95 S HN 0.706 nan 8.310 nan 0.000 0.466 96 E N -0.016 120.232 120.200 0.080 0.000 2.153 96 E HA -0.094 4.304 4.350 0.080 0.000 0.194 96 E C 2.074 178.712 176.600 0.062 0.000 0.988 96 E CA 1.092 57.527 56.400 0.059 0.000 0.811 96 E CB -0.149 29.574 29.700 0.037 0.000 0.746 96 E HN 0.568 nan 8.360 nan 0.000 0.466 97 L N 0.148 121.410 121.223 0.065 0.000 2.027 97 L HA -0.172 4.216 4.340 0.080 0.000 0.206 97 L C 2.531 179.390 176.870 -0.019 0.000 1.074 97 L CA 1.028 55.873 54.840 0.009 0.000 0.745 97 L CB -0.550 41.502 42.059 -0.011 0.000 0.898 97 L HN 0.310 nan 8.230 nan 0.000 0.433 98 H N -0.149 118.988 119.070 0.112 0.000 2.489 98 H HA -0.082 4.521 4.556 0.078 0.000 0.293 98 H C 2.295 177.663 175.328 0.067 0.000 1.066 98 H CA 1.102 57.218 56.048 0.113 0.000 1.305 98 H CB 0.120 30.006 29.762 0.208 0.000 1.386 98 H HN 0.354 nan 8.280 nan 0.000 0.551 99 L N 0.359 121.672 121.223 0.149 0.000 2.217 99 L HA -0.097 4.290 4.340 0.080 0.000 0.211 99 L C 2.205 179.103 176.870 0.046 0.000 1.107 99 L CA 0.816 55.704 54.840 0.079 0.000 0.783 99 L CB -0.138 41.956 42.059 0.058 0.000 0.919 99 L HN 0.224 nan 8.230 nan 0.000 0.442 100 E N -0.467 119.759 120.200 0.042 0.000 2.208 100 E HA -0.142 4.256 4.350 0.080 0.000 0.193 100 E C 2.232 178.846 176.600 0.023 0.000 0.988 100 E CA 0.817 57.234 56.400 0.027 0.000 0.828 100 E CB 0.124 29.841 29.700 0.028 0.000 0.763 100 E HN 0.289 nan 8.360 nan 0.000 0.478 101 V N 2.096 122.029 119.914 0.033 0.000 2.323 101 V HA -0.229 3.939 4.120 0.080 0.000 0.244 101 V C 2.442 178.536 176.094 0.000 0.000 1.041 101 V CA 1.498 63.817 62.300 0.031 0.000 1.025 101 V CB -0.485 31.373 31.823 0.058 0.000 0.656 101 V HN 0.206 nan 8.190 nan 0.000 0.451 102 K N 1.261 121.668 120.400 0.011 0.000 2.020 102 K HA -0.251 4.116 4.320 0.080 0.000 0.212 102 K C 2.122 178.687 176.600 -0.058 0.000 1.050 102 K CA 2.345 58.614 56.287 -0.031 0.000 0.929 102 K CB -0.588 31.899 32.500 -0.021 0.000 0.714 102 K HN 0.385 nan 8.250 nan 0.000 0.443 103 A N 0.877 123.673 122.820 -0.040 0.000 1.858 103 A HA -0.122 4.246 4.320 0.080 0.000 0.216 103 A C 2.403 179.941 177.584 -0.077 0.000 1.190 103 A CA 2.259 54.268 52.037 -0.046 0.000 0.617 103 A CB -0.847 18.140 19.000 -0.022 0.000 0.827 103 A HN 0.490 nan 8.150 nan 0.000 0.443 104 S N -0.171 115.468 115.700 -0.103 0.000 2.370 104 S HA -0.138 4.380 4.470 0.080 0.000 0.226 104 S C 1.849 176.240 174.600 -0.347 0.000 1.033 104 S CA 1.554 59.603 58.200 -0.251 0.000 1.011 104 S CB -0.483 62.564 63.200 -0.255 0.000 0.852 104 S HN 0.485 nan 8.310 nan 0.000 0.457 105 L N 0.487 121.583 121.223 -0.211 0.000 2.027 105 L HA -0.092 4.296 4.340 0.080 0.000 0.206 105 L C 2.505 179.349 176.870 -0.043 0.000 1.074 105 L CA 0.970 55.731 54.840 -0.133 0.000 0.745 105 L CB -0.374 41.644 42.059 -0.069 0.000 0.898 105 L HN 0.342 nan 8.230 nan 0.000 0.433 106 M N -0.845 118.716 119.600 -0.065 0.000 2.334 106 M HA -0.051 4.477 4.480 0.080 0.000 0.266 106 M C 1.741 178.063 176.300 0.036 0.000 1.082 106 M CA 1.241 56.505 55.300 -0.059 0.000 1.141 106 M CB -1.107 31.397 32.600 -0.160 0.000 1.380 106 M HN 0.241 nan 8.290 nan 0.000 0.440 107 N N 0.324 119.021 118.700 -0.004 0.000 2.416 107 N HA -0.025 4.763 4.740 0.080 0.000 0.177 107 N C 1.221 176.751 175.510 0.034 0.000 1.036 107 N CA 0.766 53.829 53.050 0.022 0.000 0.901 107 N CB 0.290 38.774 38.487 -0.005 0.000 0.976 107 N HN 0.525 nan 8.380 nan 0.000 0.444 108 E N 0.062 120.255 120.200 -0.011 0.000 2.645 108 E HA 0.079 4.476 4.350 0.080 0.000 0.198 108 E C 0.629 177.239 176.600 0.018 0.000 1.091 108 E CA -0.252 56.142 56.400 -0.010 0.000 1.096 108 E CB 0.024 29.670 29.700 -0.090 0.000 2.013 108 E HN -0.080 nan 8.360 nan 0.000 0.537 109 D N 1.351 121.722 120.400 -0.049 0.000 2.154 109 D HA -0.234 4.454 4.640 0.080 0.000 0.190 109 D C 1.695 178.012 176.300 0.029 0.000 1.003 109 D CA 1.380 55.364 54.000 -0.026 0.000 0.849 109 D CB -0.530 40.240 40.800 -0.050 0.000 0.942 109 D HN 0.054 nan 8.370 nan 0.000 0.446 110 F N 1.687 121.608 119.950 -0.049 0.000 2.031 110 F HA -0.153 4.387 4.527 0.020 0.000 0.295 110 F C 2.247 178.065 175.800 0.029 0.000 1.133 110 F CA 1.334 59.329 58.000 -0.009 0.000 1.188 110 F CB -0.009 38.998 39.000 0.011 0.000 0.974 110 F HN -0.224 nan 8.300 nan 0.000 0.473 111 E N 0.681 121.064 120.200 0.305 0.000 2.331 111 E HA -0.247 4.151 4.350 0.080 0.000 0.199 111 E C 1.985 178.634 176.600 0.081 0.000 1.008 111 E CA 0.970 57.482 56.400 0.187 0.000 0.843 111 E CB -0.367 29.457 29.700 0.208 0.000 0.761 111 E HN 0.528 nan 8.360 nan 0.000 0.507 112 K N 0.622 121.073 120.400 0.085 0.000 2.021 112 K HA -0.019 4.349 4.320 0.080 0.000 0.205 112 K C 2.235 178.980 176.600 0.241 0.000 1.047 112 K CA 0.535 56.914 56.287 0.154 0.000 0.943 112 K CB -0.002 32.586 32.500 0.146 0.000 0.725 112 K HN -0.006 nan 8.250 nan 0.000 0.439 113 I N 1.596 122.260 120.570 0.157 0.000 2.163 113 I HA -0.309 3.909 4.170 0.080 0.000 0.243 113 I C 2.627 178.796 176.117 0.085 0.000 1.085 113 I CA 1.375 62.805 61.300 0.217 0.000 1.347 113 I CB -0.346 37.614 38.000 -0.068 0.000 1.044 113 I HN 0.273 nan 8.210 nan 0.000 0.408 114 K N 1.199 121.508 120.400 -0.153 0.000 2.044 114 K HA -0.295 4.072 4.320 0.080 0.000 0.210 114 K C 2.107 178.708 176.600 0.002 0.000 1.049 114 K CA 2.221 58.415 56.287 -0.154 0.000 0.927 114 K CB -0.232 32.100 32.500 -0.280 0.000 0.713 114 K HN 0.170 nan 8.250 nan 0.000 0.443 115 N N 0.357 119.084 118.700 0.045 0.000 2.069 115 N HA -0.226 4.562 4.740 0.080 0.000 0.191 115 N C 1.524 177.075 175.510 0.068 0.000 1.031 115 N CA 1.832 54.922 53.050 0.067 0.000 0.852 115 N CB -0.577 37.964 38.487 0.090 0.000 1.018 115 N HN 0.452 nan 8.380 nan 0.000 0.423 116 W N 1.473 122.703 121.300 -0.117 0.000 2.358 116 W HA -0.077 4.625 4.660 0.070 0.000 0.303 116 W C 2.330 178.759 176.519 -0.149 0.000 1.208 116 W CA 1.401 58.590 57.345 -0.261 0.000 1.274 116 W CB -0.351 28.654 29.460 -0.758 0.000 1.138 116 W HN 0.179 nan 8.180 nan 0.000 0.515 117 Q N 0.972 120.913 119.800 0.235 0.000 2.364 117 Q HA -0.206 4.182 4.340 0.080 0.000 0.207 117 Q C 1.850 177.924 176.000 0.122 0.000 0.970 117 Q CA 1.412 57.347 55.803 0.220 0.000 0.888 117 Q CB -0.248 28.565 28.738 0.125 0.000 0.951 117 Q HN 0.400 nan 8.270 nan 0.000 0.469 118 K N -0.004 120.406 120.400 0.017 0.000 2.308 118 K HA -0.057 4.311 4.320 0.080 0.000 0.197 118 K C 1.315 177.838 176.600 -0.128 0.000 1.049 118 K CA 0.495 56.791 56.287 0.014 0.000 0.991 118 K CB 0.385 32.907 32.500 0.037 0.000 0.836 118 K HN -0.055 nan 8.250 nan 0.000 0.500 119 E N -0.057 120.020 120.200 -0.205 0.000 2.502 119 E HA 0.044 4.442 4.350 0.080 0.000 0.194 119 E C 0.323 176.681 176.600 -0.403 0.000 1.062 119 E CA 0.340 56.597 56.400 -0.238 0.000 0.867 119 E CB 0.498 30.072 29.700 -0.210 0.000 0.888 119 E HN 0.332 nan 8.360 nan 0.000 0.510 120 A N -0.542 121.938 122.820 -0.567 0.000 2.603 120 A HA 0.359 4.727 4.320 0.080 0.000 0.277 120 A C -0.509 176.533 177.584 -0.902 0.000 1.158 120 A CA -0.410 51.204 52.037 -0.704 0.000 0.962 120 A CB 0.260 18.625 19.000 -1.058 0.000 1.189 120 A HN 0.119 nan 8.150 nan 0.000 0.552 121 F N 0.640 120.236 119.950 -0.590 0.000 2.588 121 F HA 0.453 5.028 4.527 0.081 0.000 0.318 121 F C -0.524 174.998 175.800 -0.464 0.000 1.155 121 F CA -0.493 57.264 58.000 -0.406 0.000 0.967 121 F CB 1.588 40.465 39.000 -0.205 0.000 1.236 121 F HN 0.168 nan 8.300 nan 0.000 0.455 122 H N 2.701 121.969 119.070 0.330 0.000 2.970 122 H HA 0.284 4.889 4.556 0.081 0.000 0.315 122 H C -0.644 174.791 175.328 0.179 0.000 0.992 122 H CA -0.940 55.228 56.048 0.200 0.000 1.363 122 H CB 1.721 31.521 29.762 0.064 0.000 1.532 122 H HN 0.485 nan 8.280 nan 0.000 0.514 123 K N 2.702 123.191 120.400 0.148 0.000 2.382 123 K HA 0.062 4.429 4.320 0.080 0.000 0.275 123 K C 0.583 177.157 176.600 -0.044 0.000 1.009 123 K CA -0.067 56.155 56.287 -0.108 0.000 0.970 123 K CB 1.206 33.594 32.500 -0.187 0.000 0.934 123 K HN 0.535 nan 8.250 nan 0.000 0.479 124 Q N 1.392 121.136 119.800 -0.093 0.000 2.500 124 Q HA 0.032 4.419 4.340 0.080 0.000 0.215 124 Q C 0.726 176.697 176.000 -0.049 0.000 1.062 124 Q CA -0.193 55.582 55.803 -0.048 0.000 0.996 124 Q CB 0.316 29.024 28.738 -0.049 0.000 1.239 124 Q HN 0.426 nan 8.270 nan 0.000 0.578 125 M N -0.091 119.490 119.600 -0.032 0.000 2.618 125 M HA 0.028 4.555 4.480 0.080 0.000 0.240 125 M C 0.930 177.210 176.300 -0.033 0.000 1.123 125 M CA 1.163 56.447 55.300 -0.028 0.000 1.060 125 M CB 0.375 32.964 32.600 -0.019 0.000 1.535 125 M HN 0.511 nan 8.290 nan 0.000 0.507 126 M N -1.113 118.463 119.600 -0.040 0.000 2.338 126 M HA 0.448 4.975 4.480 0.080 0.000 0.276 126 M C 0.469 176.734 176.300 -0.057 0.000 1.057 126 M CA 0.343 55.620 55.300 -0.038 0.000 1.079 126 M CB 0.407 32.991 32.600 -0.027 0.000 1.547 126 M HN 0.245 nan 8.290 nan 0.000 0.549 127 G N 0.267 109.014 108.800 -0.089 0.000 2.640 127 G HA2 0.359 4.367 3.960 0.080 0.000 0.686 127 G HA3 0.359 4.367 3.960 0.080 0.000 0.686 127 G C -0.127 174.673 174.900 -0.167 0.000 1.229 127 G CA -0.237 44.781 45.100 -0.137 0.000 0.796 127 G HN 0.786 nan 8.290 nan 0.000 0.654 128 G N -0.737 107.879 108.800 -0.305 0.000 2.712 128 G HA2 0.371 4.379 3.960 0.080 0.000 0.683 128 G HA3 0.371 4.379 3.960 0.080 0.000 0.683 128 G C -0.439 174.202 174.900 -0.431 0.000 1.320 128 G CA -0.048 44.860 45.100 -0.321 0.000 0.847 128 G HN 1.682 nan 8.290 nan 0.000 0.553 129 F N 0.901 120.866 119.950 0.024 0.000 2.422 129 F HA 0.601 5.170 4.527 0.069 0.000 0.333 129 F C 1.591 177.409 175.800 0.030 0.000 1.095 129 F CA -0.503 57.525 58.000 0.047 0.000 1.038 129 F CB 1.863 40.939 39.000 0.126 0.000 1.156 129 F HN 0.567 nan 8.300 nan 0.000 0.483 130 K N 2.022 122.547 120.400 0.209 0.000 2.160 130 K HA -0.179 4.189 4.320 0.080 0.000 0.206 130 K C 1.326 177.953 176.600 0.045 0.000 1.047 130 K CA 1.917 58.263 56.287 0.098 0.000 0.930 130 K CB 0.053 32.601 32.500 0.080 0.000 0.720 130 K HN 0.777 nan 8.250 nan 0.000 0.450 131 E N -0.503 119.711 120.200 0.025 0.000 2.285 131 E HA -0.054 4.344 4.350 0.080 0.000 0.194 131 E C 1.763 178.339 176.600 -0.040 0.000 0.997 131 E CA 0.881 57.195 56.400 -0.143 0.000 0.845 131 E CB -0.477 28.943 29.700 -0.467 0.000 0.782 131 E HN 0.230 nan 8.360 nan 0.000 0.491 132 T N 1.765 116.388 114.554 0.116 0.000 2.770 132 T HA -0.087 4.311 4.350 0.080 0.000 0.263 132 T C 1.780 176.561 174.700 0.134 0.000 1.039 132 T CA 1.271 63.472 62.100 0.169 0.000 1.142 132 T CB -0.045 68.989 68.868 0.276 0.000 0.868 132 T HN 0.120 nan 8.240 nan 0.000 0.435 133 K N 0.661 121.125 120.400 0.107 0.000 2.525 133 K HA 0.015 4.383 4.320 0.080 0.000 0.192 133 K C 1.970 178.604 176.600 0.057 0.000 1.029 133 K CA 0.409 56.747 56.287 0.085 0.000 1.029 133 K CB 0.144 32.681 32.500 0.061 0.000 0.814 133 K HN 0.176 nan 8.250 nan 0.000 0.503 134 E N 0.101 120.318 120.200 0.028 0.000 2.060 134 E HA -0.018 4.379 4.350 0.080 0.000 0.189 134 E C 1.533 178.121 176.600 -0.020 0.000 0.974 134 E CA 1.236 57.622 56.400 -0.023 0.000 0.808 134 E CB 0.044 29.692 29.700 -0.087 0.000 0.768 134 E HN 0.328 nan 8.360 nan 0.000 0.453 135 A N 0.398 123.235 122.820 0.029 0.000 1.903 135 A HA -0.062 4.306 4.320 0.080 0.000 0.213 135 A C 2.133 179.851 177.584 0.224 0.000 1.185 135 A CA 1.285 53.351 52.037 0.048 0.000 0.628 135 A CB -0.561 18.547 19.000 0.179 0.000 0.830 135 A HN 0.354 nan 8.150 nan 0.000 0.446 136 E N 0.242 120.632 120.200 0.317 0.000 2.033 136 E HA -0.280 4.117 4.350 0.080 0.000 0.199 136 E C 1.283 178.022 176.600 0.230 0.000 1.011 136 E CA 1.708 58.343 56.400 0.390 0.000 0.815 136 E CB -0.188 29.699 29.700 0.311 0.000 0.755 136 E HN 0.482 nan 8.360 nan 0.000 0.451 137 D N -0.491 119.988 120.400 0.131 0.000 2.182 137 D HA -0.132 4.556 4.640 0.080 0.000 0.201 137 D C 1.737 178.047 176.300 0.018 0.000 0.986 137 D CA 1.273 55.315 54.000 0.070 0.000 0.847 137 D CB -0.656 40.169 40.800 0.041 0.000 0.942 137 D HN 0.402 nan 8.370 nan 0.000 0.467 138 G N -0.407 108.372 108.800 -0.034 0.000 2.402 138 G HA2 -0.223 3.784 3.960 0.080 0.000 0.216 138 G HA3 -0.223 3.784 3.960 0.080 0.000 0.216 138 G C 1.411 176.196 174.900 -0.192 0.000 1.162 138 G CA 0.123 45.137 45.100 -0.144 0.000 0.777 138 G HN 0.176 nan 8.290 nan 0.000 0.539 139 F N 1.047 120.893 119.950 -0.173 0.000 2.102 139 F HA 0.031 4.605 4.527 0.078 0.000 0.298 139 F C 2.952 178.575 175.800 -0.296 0.000 1.105 139 F CA 1.398 59.188 58.000 -0.351 0.000 1.239 139 F CB -0.243 38.246 39.000 -0.851 0.000 0.991 139 F HN -0.035 nan 8.300 nan 0.000 0.474 140 R N 0.226 120.706 120.500 -0.034 0.000 2.091 140 R HA -0.199 4.189 4.340 0.080 0.000 0.238 140 R C 2.250 178.583 176.300 0.055 0.000 1.136 140 R CA 1.522 57.643 56.100 0.036 0.000 0.959 140 R CB -0.486 29.868 30.300 0.090 0.000 0.856 140 R HN 0.258 nan 8.270 nan 0.000 0.437 141 K N 0.528 120.946 120.400 0.029 0.000 2.152 141 K HA -0.133 4.235 4.320 0.080 0.000 0.206 141 K C 1.706 178.339 176.600 0.054 0.000 1.048 141 K CA 1.596 57.901 56.287 0.030 0.000 0.933 141 K CB 0.006 32.506 32.500 -0.000 0.000 0.721 141 K HN 0.176 nan 8.250 nan 0.000 0.447 142 A N -0.083 122.770 122.820 0.055 0.000 2.220 142 A HA 0.007 4.375 4.320 0.080 0.000 0.211 142 A C 1.729 179.465 177.584 0.254 0.000 1.176 142 A CA 0.350 52.452 52.037 0.109 0.000 0.834 142 A CB 0.072 19.093 19.000 0.036 0.000 0.868 142 A HN 0.431 nan 8.150 nan 0.000 0.488 143 Q N -0.700 119.241 119.800 0.235 0.000 2.378 143 Q HA 0.112 4.500 4.340 0.080 0.000 0.229 143 Q C 1.848 177.998 176.000 0.250 0.000 0.882 143 Q CA 0.421 56.436 55.803 0.353 0.000 0.936 143 Q CB 0.110 29.019 28.738 0.285 0.000 1.092 143 Q HN 0.584 nan 8.270 nan 0.000 0.535 144 K N 0.718 121.218 120.400 0.167 0.000 2.044 144 K HA -0.138 4.230 4.320 0.080 0.000 0.210 144 K C -1.013 175.645 176.600 0.097 0.000 1.049 144 K CA 1.655 58.013 56.287 0.118 0.000 0.927 144 K CB -0.445 32.106 32.500 0.086 0.000 0.713 144 K HN 0.162 nan 8.250 nan 0.000 0.443 145 P HA -0.219 nan 4.420 nan 0.000 0.215 145 P C 0.882 178.216 177.300 0.057 0.000 1.153 145 P CA 1.083 64.233 63.100 0.082 0.000 0.853 145 P CB -0.274 31.496 31.700 0.117 0.000 0.788 146 W N 0.788 122.007 121.300 -0.135 0.000 2.388 146 W HA -0.080 4.628 4.660 0.080 0.000 0.294 146 W C 1.865 178.245 176.519 -0.232 0.000 1.212 146 W CA 1.593 58.742 57.345 -0.326 0.000 1.271 146 W CB -0.645 28.260 29.460 -0.924 0.000 1.126 146 W HN -0.098 nan 8.180 nan 0.000 0.535 147 A N 2.071 124.881 122.820 -0.016 0.000 1.855 147 A HA -0.269 4.099 4.320 0.080 0.000 0.215 147 A C 2.077 179.581 177.584 -0.134 0.000 1.191 147 A CA 2.490 54.493 52.037 -0.057 0.000 0.613 147 A CB -1.029 18.017 19.000 0.076 0.000 0.829 147 A HN 0.446 nan 8.150 nan 0.000 0.442 148 K N -0.552 119.800 120.400 -0.080 0.000 2.147 148 K HA -0.146 4.221 4.320 0.080 0.000 0.205 148 K C 1.775 178.294 176.600 -0.136 0.000 1.049 148 K CA 1.755 57.994 56.287 -0.080 0.000 0.936 148 K CB -0.192 32.285 32.500 -0.037 0.000 0.722 148 K HN 0.233 nan 8.250 nan 0.000 0.446 149 K N 1.318 121.597 120.400 -0.202 0.000 2.288 149 K HA 0.047 4.415 4.320 0.080 0.000 0.201 149 K C 1.852 178.239 176.600 -0.354 0.000 1.048 149 K CA 0.492 56.626 56.287 -0.255 0.000 0.956 149 K CB -0.003 32.331 32.500 -0.276 0.000 0.746 149 K HN 0.307 nan 8.250 nan 0.000 0.461 150 L N -0.116 120.844 121.223 -0.438 0.000 2.249 150 L HA 0.072 4.459 4.340 0.080 0.000 0.207 150 L C 2.045 178.776 176.870 -0.231 0.000 1.090 150 L CA 0.877 55.457 54.840 -0.434 0.000 0.802 150 L CB -0.151 41.573 42.059 -0.559 0.000 0.947 150 L HN 0.047 nan 8.230 nan 0.000 0.453 151 K N -0.046 120.254 120.400 -0.167 0.000 2.280 151 K HA -0.189 4.179 4.320 0.080 0.000 0.202 151 K C 1.707 178.261 176.600 -0.077 0.000 1.047 151 K CA 1.435 57.666 56.287 -0.093 0.000 0.942 151 K CB 0.105 32.568 32.500 -0.062 0.000 0.739 151 K HN 0.469 nan 8.250 nan 0.000 0.457 152 E N -0.272 119.867 120.200 -0.102 0.000 2.076 152 E HA -0.117 4.281 4.350 0.080 0.000 0.190 152 E C 1.888 178.443 176.600 -0.075 0.000 0.979 152 E CA 1.068 57.421 56.400 -0.078 0.000 0.807 152 E CB 0.208 29.854 29.700 -0.089 0.000 0.761 152 E HN 0.084 nan 8.360 nan 0.000 0.454 153 V N 1.343 121.177 119.914 -0.133 0.000 2.407 153 V HA -0.228 3.939 4.120 0.080 0.000 0.248 153 V C 2.213 178.286 176.094 -0.036 0.000 1.055 153 V CA 1.850 64.060 62.300 -0.149 0.000 1.049 153 V CB -0.414 31.258 31.823 -0.252 0.000 0.662 153 V HN 0.165 nan 8.190 nan 0.000 0.455 154 E N 0.566 120.743 120.200 -0.038 0.000 2.153 154 E HA -0.140 4.257 4.350 0.080 0.000 0.194 154 E C 2.135 178.768 176.600 0.055 0.000 0.988 154 E CA 1.378 57.788 56.400 0.016 0.000 0.811 154 E CB -0.360 29.332 29.700 -0.013 0.000 0.746 154 E HN 0.565 nan 8.360 nan 0.000 0.466 155 A N 0.279 123.121 122.820 0.037 0.000 1.930 155 A HA 0.112 4.479 4.320 0.080 0.000 0.215 155 A C 2.327 179.970 177.584 0.098 0.000 1.176 155 A CA 1.335 53.402 52.037 0.051 0.000 0.632 155 A CB -0.625 18.389 19.000 0.023 0.000 0.819 155 A HN 0.323 nan 8.150 nan 0.000 0.445 156 A N -0.163 122.736 122.820 0.133 0.000 2.019 156 A HA -0.124 4.244 4.320 0.080 0.000 0.219 156 A C 2.051 179.859 177.584 0.373 0.000 1.164 156 A CA 1.857 54.041 52.037 0.245 0.000 0.644 156 A CB -0.376 18.780 19.000 0.259 0.000 0.805 156 A HN 0.544 nan 8.150 nan 0.000 0.449 157 K N -0.057 120.581 120.400 0.396 0.000 2.057 157 K HA -0.073 4.295 4.320 0.080 0.000 0.206 157 K C 1.634 178.365 176.600 0.218 0.000 1.050 157 K CA 1.471 57.981 56.287 0.372 0.000 0.935 157 K CB -0.112 32.569 32.500 0.301 0.000 0.715 157 K HN 0.323 nan 8.250 nan 0.000 0.439 158 K N -0.434 120.049 120.400 0.139 0.000 2.745 158 K HA 0.091 4.459 4.320 0.080 0.000 0.223 158 K C 0.250 176.893 176.600 0.071 0.000 1.057 158 K CA 0.112 56.452 56.287 0.088 0.000 1.217 158 K CB 0.434 32.965 32.500 0.053 0.000 0.993 158 K HN 0.221 nan 8.250 nan 0.000 0.478 159 A N -0.996 121.875 122.820 0.086 0.000 1.975 159 A HA 0.004 4.372 4.320 0.080 0.000 0.197 159 A C 1.721 179.319 177.584 0.025 0.000 1.537 159 A CA -0.097 51.974 52.037 0.057 0.000 0.972 159 A CB -0.358 18.692 19.000 0.083 0.000 1.019 159 A HN 0.480 nan 8.150 nan 0.000 0.488 160 H N -0.610 118.384 119.070 -0.127 0.000 2.384 160 H HA 0.028 4.632 4.556 0.080 0.000 0.300 160 H C 0.621 175.756 175.328 -0.321 0.000 1.057 160 H CA 0.924 56.802 56.048 -0.282 0.000 1.370 160 H CB -0.058 29.379 29.762 -0.542 0.000 1.417 160 H HN 0.507 nan 8.280 nan 0.000 0.527 161 H N 0.349 119.315 119.070 -0.173 0.000 2.607 161 H HA 0.061 4.665 4.556 0.080 0.000 0.288 161 H C 0.506 175.758 175.328 -0.128 0.000 1.058 161 H CA 0.600 56.544 56.048 -0.172 0.000 1.178 161 H CB 0.387 30.093 29.762 -0.094 0.000 1.340 161 H HN 0.379 nan 8.280 nan 0.000 0.591 162 T N -1.453 113.062 114.554 -0.064 0.000 2.964 162 T HA 0.183 4.580 4.350 0.080 0.000 0.250 162 T C 2.030 176.682 174.700 -0.080 0.000 0.982 162 T CA 0.447 62.522 62.100 -0.043 0.000 0.959 162 T CB 0.531 69.391 68.868 -0.014 0.000 1.141 162 T HN 0.374 nan 8.240 nan 0.000 0.494 163 A N -0.054 122.686 122.820 -0.134 0.000 2.085 163 A HA 0.187 4.555 4.320 0.080 0.000 0.208 163 A C 2.295 179.767 177.584 -0.186 0.000 1.191 163 A CA 0.354 52.313 52.037 -0.130 0.000 0.799 163 A CB -0.975 17.962 19.000 -0.105 0.000 0.877 163 A HN 0.528 nan 8.150 nan 0.000 0.473 164 C N -0.095 119.009 119.300 -0.327 0.000 2.457 164 C HA 0.069 4.576 4.460 0.080 0.000 0.278 164 C C 2.505 177.378 174.990 -0.194 0.000 1.309 164 C CA 1.574 60.381 59.018 -0.350 0.000 1.735 164 C CB -0.876 26.462 27.740 -0.671 0.000 1.992 164 C HN 0.617 nan 8.230 nan 0.000 0.493 165 K N 0.305 120.615 120.400 -0.150 0.000 2.305 165 K HA -0.085 4.283 4.320 0.080 0.000 0.199 165 K C 1.900 178.462 176.600 -0.063 0.000 1.047 165 K CA 1.138 57.378 56.287 -0.077 0.000 0.976 165 K CB -0.153 32.322 32.500 -0.041 0.000 0.765 165 K HN 0.470 nan 8.250 nan 0.000 0.474 166 E N 1.168 121.324 120.200 -0.074 0.000 2.274 166 E HA -0.175 4.222 4.350 0.080 0.000 0.194 166 E C 1.587 178.155 176.600 -0.053 0.000 0.996 166 E CA 1.060 57.427 56.400 -0.055 0.000 0.840 166 E CB 0.146 29.813 29.700 -0.055 0.000 0.772 166 E HN 0.383 nan 8.360 nan 0.000 0.491 167 E N 0.262 120.421 120.200 -0.069 0.000 2.076 167 E HA -0.178 4.220 4.350 0.080 0.000 0.190 167 E C 1.911 178.485 176.600 -0.044 0.000 0.979 167 E CA 0.815 57.180 56.400 -0.058 0.000 0.807 167 E CB -0.046 29.611 29.700 -0.073 0.000 0.761 167 E HN 0.130 nan 8.360 nan 0.000 0.454 168 K N 0.551 120.923 120.400 -0.046 0.000 2.152 168 K HA -0.126 4.242 4.320 0.080 0.000 0.206 168 K C 2.101 178.686 176.600 -0.025 0.000 1.048 168 K CA 0.996 57.263 56.287 -0.033 0.000 0.933 168 K CB -0.034 32.447 32.500 -0.031 0.000 0.721 168 K HN 0.202 nan 8.250 nan 0.000 0.447 169 L N 0.112 121.319 121.223 -0.027 0.000 2.291 169 L HA -0.052 4.336 4.340 0.080 0.000 0.214 169 L C 2.419 179.278 176.870 -0.019 0.000 1.120 169 L CA 0.701 55.528 54.840 -0.021 0.000 0.799 169 L CB -0.333 41.714 42.059 -0.021 0.000 0.925 169 L HN 0.239 nan 8.230 nan 0.000 0.446 170 A N 0.234 123.041 122.820 -0.023 0.000 2.014 170 A HA -0.075 4.293 4.320 0.080 0.000 0.218 170 A C 2.147 179.721 177.584 -0.017 0.000 1.163 170 A CA 1.004 53.029 52.037 -0.020 0.000 0.652 170 A CB -0.425 18.561 19.000 -0.023 0.000 0.808 170 A HN 0.372 nan 8.150 nan 0.000 0.449 171 I N -0.422 120.138 120.570 -0.017 0.000 2.617 171 I HA -0.139 4.079 4.170 0.080 0.000 0.256 171 I C 2.333 178.443 176.117 -0.012 0.000 1.167 171 I CA 0.926 62.218 61.300 -0.014 0.000 1.469 171 I CB -0.209 37.782 38.000 -0.015 0.000 1.098 171 I HN 0.184 nan 8.210 nan 0.000 0.436 172 S N 0.850 116.543 115.700 -0.012 0.000 2.382 172 S HA -0.152 4.366 4.470 0.080 0.000 0.228 172 S C 2.000 176.594 174.600 -0.009 0.000 1.027 172 S CA 1.196 59.390 58.200 -0.010 0.000 0.991 172 S CB -0.206 62.987 63.200 -0.011 0.000 0.823 172 S HN 0.311 nan 8.310 nan 0.000 0.469 173 R N 1.314 121.808 120.500 -0.010 0.000 2.189 173 R HA 0.077 4.465 4.340 0.080 0.000 0.223 173 R C 2.093 178.388 176.300 -0.008 0.000 1.092 173 R CA 0.902 56.996 56.100 -0.009 0.000 0.989 173 R CB -0.203 30.091 30.300 -0.009 0.000 0.876 173 R HN 0.583 nan 8.270 nan 0.000 0.457 174 E N -0.671 119.525 120.200 -0.008 0.000 2.201 174 E HA 0.063 4.460 4.350 0.080 0.000 0.193 174 E C 1.663 178.259 176.600 -0.006 0.000 0.957 174 E CA 0.543 56.939 56.400 -0.007 0.000 0.858 174 E CB 0.059 29.755 29.700 -0.008 0.000 0.816 174 E HN 0.254 nan 8.360 nan 0.000 0.475 175 A N 1.391 124.207 122.820 -0.007 0.000 2.019 175 A HA -0.159 4.209 4.320 0.080 0.000 0.219 175 A C 1.694 179.274 177.584 -0.005 0.000 1.164 175 A CA 1.305 53.338 52.037 -0.006 0.000 0.644 175 A CB -0.524 18.473 19.000 -0.006 0.000 0.805 175 A HN 0.232 nan 8.150 nan 0.000 0.449 176 N N 0.081 118.778 118.700 -0.006 0.000 2.550 176 N HA -0.033 4.754 4.740 0.080 0.000 0.186 176 N C 0.600 176.107 175.510 -0.004 0.000 1.110 176 N CA 0.865 53.913 53.050 -0.005 0.000 0.912 176 N CB -0.212 38.272 38.487 -0.005 0.000 0.968 176 N HN 0.295 nan 8.380 nan 0.000 0.448 177 S N 0.567 116.265 115.700 -0.005 0.000 3.681 177 S HA 0.190 4.708 4.470 0.080 0.000 0.203 177 S C 1.053 175.650 174.600 -0.004 0.000 1.408 177 S CA -0.595 57.603 58.200 -0.004 0.000 0.942 177 S CB -0.148 63.049 63.200 -0.004 0.000 1.437 177 S HN 0.399 nan 8.310 nan 0.000 0.482 178 K N 1.316 121.714 120.400 -0.003 0.000 2.462 178 K HA 0.491 4.858 4.320 0.080 0.000 0.201 178 K C 0.654 177.253 176.600 -0.003 0.000 1.268 178 K CA 0.208 56.493 56.287 -0.003 0.000 0.933 178 K CB 0.306 32.804 32.500 -0.003 0.000 1.162 178 K HN 0.279 nan 8.250 nan 0.000 0.527 179 A N 2.543 125.362 122.820 -0.003 0.000 2.806 179 A HA 0.249 4.617 4.320 0.080 0.000 0.266 179 A C -1.291 176.291 177.584 -0.002 0.000 0.926 179 A CA -0.482 51.553 52.037 -0.002 0.000 1.068 179 A CB 0.120 19.119 19.000 -0.002 0.000 1.189 179 A HN 0.429 nan 8.150 nan 0.000 0.481 180 D N -0.710 119.688 120.400 -0.003 0.000 2.586 180 D HA 0.258 4.945 4.640 0.080 0.000 0.254 180 D C -2.983 173.316 176.300 -0.003 0.000 1.248 180 D CA -1.240 52.759 54.000 -0.003 0.000 0.843 180 D CB 0.269 41.067 40.800 -0.003 0.000 1.332 180 D HN 0.000 nan 8.370 nan 0.000 0.523 181 P HA 0.171 nan 4.420 nan 0.000 0.238 181 P C 0.460 177.759 177.300 -0.002 0.000 1.729 181 P CA 0.120 63.219 63.100 -0.002 0.000 1.055 181 P CB 0.560 32.259 31.700 -0.002 0.000 1.980 182 S N 0.031 115.729 115.700 -0.003 0.000 2.321 182 S HA 0.097 4.614 4.470 0.080 0.000 0.188 182 S C 0.970 175.569 174.600 -0.003 0.000 1.080 182 S CA 0.224 58.422 58.200 -0.003 0.000 1.198 182 S CB -0.414 62.784 63.200 -0.003 0.000 0.926 182 S HN 0.184 nan 8.310 nan 0.000 0.426 183 L N 1.591 122.812 121.223 -0.003 0.000 2.482 183 L HA 0.272 4.660 4.340 0.080 0.000 0.242 183 L C 0.210 177.078 176.870 -0.003 0.000 1.210 183 L CA -0.702 54.137 54.840 -0.003 0.000 0.819 183 L CB 0.064 42.121 42.059 -0.003 0.000 1.203 183 L HN 0.239 nan 8.230 nan 0.000 0.495 184 N N -0.074 118.624 118.700 -0.003 0.000 2.448 184 N HA 0.249 5.037 4.740 0.080 0.000 0.274 184 N C -1.874 173.634 175.510 -0.003 0.000 1.239 184 N CA -1.700 51.348 53.050 -0.003 0.000 0.982 184 N CB -0.077 38.408 38.487 -0.002 0.000 1.199 184 N HN 0.210 nan 8.380 nan 0.000 0.576 185 P HA -0.143 nan 4.420 nan 0.000 0.222 185 P C 0.884 178.182 177.300 -0.003 0.000 1.142 185 P CA 1.035 64.133 63.100 -0.003 0.000 0.788 185 P CB 0.343 32.041 31.700 -0.003 0.000 0.767 186 E N 0.337 120.535 120.200 -0.003 0.000 2.118 186 E HA -0.253 4.145 4.350 0.080 0.000 0.195 186 E C 2.051 178.649 176.600 -0.003 0.000 0.992 186 E CA 1.548 57.946 56.400 -0.003 0.000 0.804 186 E CB -0.664 29.034 29.700 -0.003 0.000 0.741 186 E HN 0.075 nan 8.360 nan 0.000 0.458 187 Q N -0.488 119.310 119.800 -0.003 0.000 2.187 187 Q HA 0.022 4.410 4.340 0.080 0.000 0.199 187 Q C 1.959 177.957 176.000 -0.004 0.000 0.957 187 Q CA 0.927 56.728 55.803 -0.004 0.000 0.857 187 Q CB -0.403 28.333 28.738 -0.004 0.000 0.929 187 Q HN 0.407 nan 8.270 nan 0.000 0.453 188 L N 0.533 121.753 121.223 -0.004 0.000 2.127 188 L HA -0.127 4.261 4.340 0.080 0.000 0.211 188 L C 1.892 178.759 176.870 -0.005 0.000 1.089 188 L CA 1.888 56.726 54.840 -0.004 0.000 0.757 188 L CB -0.520 41.537 42.059 -0.004 0.000 0.899 188 L HN 0.117 nan 8.230 nan 0.000 0.434 189 K N -0.070 120.327 120.400 -0.004 0.000 2.148 189 K HA -0.201 4.167 4.320 0.080 0.000 0.204 189 K C 2.144 178.741 176.600 -0.005 0.000 1.050 189 K CA 1.380 57.664 56.287 -0.004 0.000 0.942 189 K CB -0.188 32.310 32.500 -0.004 0.000 0.724 189 K HN 0.179 nan 8.250 nan 0.000 0.446 190 K N 0.425 120.822 120.400 -0.005 0.000 2.097 190 K HA 0.007 4.375 4.320 0.080 0.000 0.206 190 K C 1.564 178.160 176.600 -0.007 0.000 1.049 190 K CA 1.432 57.716 56.287 -0.006 0.000 0.933 190 K CB -0.132 32.365 32.500 -0.005 0.000 0.717 190 K HN 0.244 nan 8.250 nan 0.000 0.442 191 L N 0.081 121.300 121.223 -0.007 0.000 2.509 191 L HA 0.099 4.486 4.340 0.080 0.000 0.222 191 L C 2.443 179.308 176.870 -0.007 0.000 1.123 191 L CA 0.494 55.330 54.840 -0.007 0.000 0.856 191 L CB -0.220 41.835 42.059 -0.007 0.000 0.985 191 L HN 0.319 nan 8.230 nan 0.000 0.456 192 Q N 0.229 120.025 119.800 -0.006 0.000 2.269 192 Q HA -0.141 4.247 4.340 0.080 0.000 0.201 192 Q C 1.205 177.202 176.000 -0.006 0.000 0.946 192 Q CA 0.922 56.721 55.803 -0.006 0.000 0.877 192 Q CB 0.366 29.101 28.738 -0.005 0.000 0.963 192 Q HN 0.402 nan 8.270 nan 0.000 0.472 193 D N 0.670 121.066 120.400 -0.006 0.000 2.183 193 D HA -0.093 4.595 4.640 0.080 0.000 0.203 193 D C 1.190 177.485 176.300 -0.008 0.000 0.969 193 D CA 0.935 54.931 54.000 -0.007 0.000 0.842 193 D CB 0.088 40.884 40.800 -0.006 0.000 0.957 193 D HN 0.239 nan 8.370 nan 0.000 0.484 194 K N 0.343 120.737 120.400 -0.009 0.000 2.442 194 K HA 0.022 4.390 4.320 0.080 0.000 0.198 194 K C 1.918 178.511 176.600 -0.012 0.000 1.042 194 K CA 0.363 56.643 56.287 -0.012 0.000 0.958 194 K CB 0.148 32.640 32.500 -0.013 0.000 0.766 194 K HN 0.232 nan 8.250 nan 0.000 0.474 195 I N 0.475 121.039 120.570 -0.010 0.000 2.439 195 I HA -0.162 4.055 4.170 0.080 0.000 0.251 195 I C 1.460 177.571 176.117 -0.009 0.000 1.139 195 I CA 1.003 62.297 61.300 -0.009 0.000 1.438 195 I CB 0.086 38.082 38.000 -0.008 0.000 1.085 195 I HN 0.059 nan 8.210 nan 0.000 0.427 196 E N 0.434 120.629 120.200 -0.008 0.000 2.736 196 E HA 0.073 4.471 4.350 0.080 0.000 0.208 196 E C 0.836 177.432 176.600 -0.007 0.000 0.996 196 E CA -0.018 56.378 56.400 -0.006 0.000 1.104 196 E CB 0.239 29.936 29.700 -0.005 0.000 1.111 196 E HN 0.043 nan 8.360 nan 0.000 0.455 197 K N -1.181 119.214 120.400 -0.009 0.000 3.010 197 K HA 0.089 4.457 4.320 0.080 0.000 0.205 197 K C 1.563 178.155 176.600 -0.013 0.000 1.704 197 K CA 0.610 56.891 56.287 -0.009 0.000 1.297 197 K CB -0.770 31.724 32.500 -0.009 0.000 2.032 197 K HN 0.239 nan 8.250 nan 0.000 0.573 198 C N 2.855 122.145 119.300 -0.016 0.000 2.446 198 C HA 0.100 4.608 4.460 0.080 0.000 0.277 198 C C 2.292 177.266 174.990 -0.026 0.000 1.275 198 C CA 1.247 60.251 59.018 -0.023 0.000 1.727 198 C CB -0.548 27.177 27.740 -0.025 0.000 2.010 198 C HN 0.425 nan 8.230 nan 0.000 0.486 199 K N 0.057 120.444 120.400 -0.021 0.000 2.147 199 K HA -0.168 4.200 4.320 0.080 0.000 0.205 199 K C 2.211 178.803 176.600 -0.013 0.000 1.049 199 K CA 1.517 57.793 56.287 -0.019 0.000 0.936 199 K CB -0.250 32.242 32.500 -0.013 0.000 0.722 199 K HN 0.668 nan 8.250 nan 0.000 0.446 200 Q N 0.687 120.481 119.800 -0.010 0.000 2.119 200 Q HA -0.131 4.256 4.340 0.080 0.000 0.201 200 Q C 1.082 177.081 176.000 -0.002 0.000 0.972 200 Q CA 1.084 56.885 55.803 -0.003 0.000 0.847 200 Q CB 0.040 28.776 28.738 -0.003 0.000 0.903 200 Q HN 0.259 nan 8.270 nan 0.000 0.433 201 D N -0.297 120.096 120.400 -0.011 0.000 2.392 201 D HA -0.060 4.628 4.640 0.080 0.000 0.228 201 D C 1.240 177.528 176.300 -0.019 0.000 1.003 201 D CA 0.542 54.534 54.000 -0.014 0.000 0.917 201 D CB 0.408 41.193 40.800 -0.026 0.000 0.890 201 D HN 0.084 nan 8.370 nan 0.000 0.532 202 V N -0.374 119.530 119.914 -0.016 0.000 3.307 202 V HA 0.068 4.236 4.120 0.080 0.000 0.244 202 V C 2.088 178.230 176.094 0.080 0.000 1.196 202 V CA 0.243 62.535 62.300 -0.013 0.000 1.132 202 V CB 0.361 32.144 31.823 -0.066 0.000 0.875 202 V HN 0.121 nan 8.190 nan 0.000 0.468 203 L N 0.909 122.158 121.223 0.042 0.000 2.509 203 L HA 0.056 4.444 4.340 0.080 0.000 0.222 203 L C 2.348 179.238 176.870 0.032 0.000 1.123 203 L CA 0.911 55.774 54.840 0.039 0.000 0.856 203 L CB -0.270 41.800 42.059 0.019 0.000 0.985 203 L HN 0.443 nan 8.230 nan 0.000 0.456 204 K N -1.047 119.373 120.400 0.034 0.000 2.242 204 K HA 0.059 4.427 4.320 0.080 0.000 0.200 204 K C 1.624 178.250 176.600 0.043 0.000 1.050 204 K CA 0.871 57.175 56.287 0.028 0.000 0.981 204 K CB -0.179 32.332 32.500 0.019 0.000 0.795 204 K HN -0.058 nan 8.250 nan 0.000 0.477 205 T N 1.605 116.205 114.554 0.075 0.000 2.809 205 T HA -0.059 4.339 4.350 0.080 0.000 0.260 205 T C 1.737 176.486 174.700 0.081 0.000 1.039 205 T CA 1.158 63.322 62.100 0.107 0.000 1.141 205 T CB -0.055 68.901 68.868 0.147 0.000 0.869 205 T HN 0.281 nan 8.240 nan 0.000 0.437 206 K N 0.908 121.335 120.400 0.046 0.000 2.209 206 K HA -0.191 4.177 4.320 0.080 0.000 0.204 206 K C 1.985 178.542 176.600 -0.071 0.000 1.048 206 K CA 1.414 57.529 56.287 -0.285 0.000 0.940 206 K CB -0.129 32.206 32.500 -0.275 0.000 0.729 206 K HN 0.120 nan 8.250 nan 0.000 0.451 207 D N 0.838 121.232 120.400 -0.010 0.000 2.144 207 D HA -0.105 4.583 4.640 0.080 0.000 0.200 207 D C 1.446 177.751 176.300 0.007 0.000 0.978 207 D CA 1.217 55.217 54.000 -0.001 0.000 0.833 207 D CB 0.234 41.037 40.800 0.005 0.000 0.961 207 D HN 0.179 nan 8.370 nan 0.000 0.470 208 K N -1.039 119.376 120.400 0.026 0.000 2.167 208 K HA -0.118 4.250 4.320 0.080 0.000 0.203 208 K C 1.991 178.614 176.600 0.038 0.000 1.052 208 K CA 0.291 56.594 56.287 0.026 0.000 0.956 208 K CB -0.140 32.382 32.500 0.037 0.000 0.735 208 K HN 0.176 nan 8.250 nan 0.000 0.451 209 Y N 2.651 122.895 120.300 -0.093 0.000 2.333 209 Y HA -0.202 4.396 4.550 0.080 0.000 0.290 209 Y C 1.963 177.801 175.900 -0.102 0.000 1.144 209 Y CA 1.331 59.363 58.100 -0.113 0.000 1.228 209 Y CB 0.166 38.498 38.460 -0.212 0.000 0.985 209 Y HN 0.060 nan 8.280 nan 0.000 0.542 210 E N 0.319 120.502 120.200 -0.028 0.000 2.028 210 E HA -0.236 4.161 4.350 0.080 0.000 0.191 210 E C 2.155 178.693 176.600 -0.103 0.000 0.988 210 E CA 1.241 57.598 56.400 -0.072 0.000 0.799 210 E CB -0.437 29.242 29.700 -0.033 0.000 0.755 210 E HN 0.468 nan 8.360 nan 0.000 0.447 211 K N 1.107 121.461 120.400 -0.076 0.000 2.020 211 K HA -0.157 4.211 4.320 0.080 0.000 0.212 211 K C 2.308 178.839 176.600 -0.116 0.000 1.050 211 K CA 1.832 58.073 56.287 -0.076 0.000 0.929 211 K CB -0.083 32.386 32.500 -0.051 0.000 0.714 211 K HN -0.087 nan 8.250 nan 0.000 0.443 212 S N 1.156 116.763 115.700 -0.155 0.000 2.387 212 S HA -0.139 4.379 4.470 0.080 0.000 0.230 212 S C 1.852 176.307 174.600 -0.242 0.000 1.035 212 S CA 1.414 59.491 58.200 -0.205 0.000 1.014 212 S CB -0.189 62.857 63.200 -0.256 0.000 0.836 212 S HN 0.289 nan 8.310 nan 0.000 0.466 213 L N 0.693 121.763 121.223 -0.256 0.000 2.102 213 L HA 0.044 4.432 4.340 0.080 0.000 0.202 213 L C 2.695 179.485 176.870 -0.133 0.000 1.076 213 L CA 0.854 55.564 54.840 -0.217 0.000 0.761 213 L CB -0.517 41.410 42.059 -0.221 0.000 0.921 213 L HN 0.169 nan 8.230 nan 0.000 0.444 214 K N 1.023 121.359 120.400 -0.105 0.000 2.063 214 K HA -0.257 4.111 4.320 0.080 0.000 0.208 214 K C 1.892 178.457 176.600 -0.058 0.000 1.048 214 K CA 1.782 58.030 56.287 -0.065 0.000 0.928 214 K CB -0.023 32.445 32.500 -0.052 0.000 0.713 214 K HN 0.307 nan 8.250 nan 0.000 0.442 215 E N 0.133 120.288 120.200 -0.076 0.000 2.150 215 E HA -0.158 4.240 4.350 0.080 0.000 0.193 215 E C 2.044 178.599 176.600 -0.076 0.000 0.985 215 E CA 0.492 56.852 56.400 -0.066 0.000 0.814 215 E CB -0.003 29.652 29.700 -0.075 0.000 0.752 215 E HN 0.148 nan 8.360 nan 0.000 0.466 216 L N 1.224 122.372 121.223 -0.124 0.000 2.141 216 L HA -0.115 4.272 4.340 0.080 0.000 0.209 216 L C 1.270 178.126 176.870 -0.024 0.000 1.094 216 L CA 1.747 56.484 54.840 -0.171 0.000 0.763 216 L CB -0.142 41.724 42.059 -0.322 0.000 0.908 216 L HN 0.024 nan 8.230 nan 0.000 0.437 217 D N -0.738 119.662 120.400 -0.001 0.000 2.219 217 D HA -0.162 4.526 4.640 0.080 0.000 0.205 217 D C 2.025 178.367 176.300 0.070 0.000 0.970 217 D CA 0.910 54.946 54.000 0.060 0.000 0.851 217 D CB -0.043 40.770 40.800 0.022 0.000 0.943 217 D HN 0.528 nan 8.370 nan 0.000 0.488 218 Q N -0.588 119.237 119.800 0.041 0.000 2.435 218 Q HA 0.030 4.418 4.340 0.080 0.000 0.207 218 Q C 0.390 176.437 176.000 0.080 0.000 0.956 218 Q CA 0.771 56.601 55.803 0.045 0.000 0.917 218 Q CB 0.359 29.108 28.738 0.019 0.000 0.997 218 Q HN 0.141 nan 8.270 nan 0.000 0.497 219 T N -1.138 113.488 114.554 0.120 0.000 3.293 219 T HA 0.089 4.487 4.350 0.080 0.000 0.276 219 T C 0.800 175.727 174.700 0.378 0.000 1.003 219 T CA -0.012 62.202 62.100 0.190 0.000 0.916 219 T CB 0.596 69.539 68.868 0.124 0.000 1.134 219 T HN 0.079 nan 8.240 nan 0.000 0.530 220 T N 1.130 115.876 114.554 0.320 0.000 2.987 220 T HA 0.170 4.568 4.350 0.080 0.000 0.248 220 T C -1.295 173.484 174.700 0.133 0.000 0.997 220 T CA -0.009 62.279 62.100 0.313 0.000 1.013 220 T CB -0.376 68.672 68.868 0.300 0.000 1.077 220 T HN 0.119 nan 8.240 nan 0.000 0.483 221 P HA 0.017 nan 4.420 nan 0.000 0.216 221 P C 1.421 178.752 177.300 0.052 0.000 1.153 221 P CA 0.993 64.113 63.100 0.033 0.000 0.844 221 P CB -0.033 31.686 31.700 0.032 0.000 0.787 222 Q N -1.404 118.453 119.800 0.096 0.000 2.291 222 Q HA -0.185 4.203 4.340 0.080 0.000 0.205 222 Q C 1.999 178.086 176.000 0.145 0.000 0.970 222 Q CA 1.271 57.135 55.803 0.102 0.000 0.876 222 Q CB -1.081 27.720 28.738 0.106 0.000 0.935 222 Q HN 0.216 nan 8.270 nan 0.000 0.455 223 Y N -0.293 120.037 120.300 0.050 0.000 2.153 223 Y HA -0.071 4.527 4.550 0.080 0.000 0.289 223 Y C 1.723 177.653 175.900 0.050 0.000 1.127 223 Y CA 1.816 59.941 58.100 0.042 0.000 1.131 223 Y CB -0.244 38.221 38.460 0.007 0.000 0.995 223 Y HN 0.090 nan 8.280 nan 0.000 0.505 224 M N 0.228 119.665 119.600 -0.273 0.000 2.117 224 M HA -0.193 4.335 4.480 0.080 0.000 0.262 224 M C 2.304 178.610 176.300 0.009 0.000 1.065 224 M CA 2.112 57.285 55.300 -0.212 0.000 1.114 224 M CB -0.529 31.861 32.600 -0.350 0.000 1.361 224 M HN 0.400 nan 8.290 nan 0.000 0.408 225 E N 0.921 121.120 120.200 -0.003 0.000 2.033 225 E HA -0.257 4.141 4.350 0.080 0.000 0.199 225 E C 1.651 178.265 176.600 0.023 0.000 1.011 225 E CA 1.734 58.149 56.400 0.025 0.000 0.815 225 E CB 0.019 29.733 29.700 0.022 0.000 0.755 225 E HN 0.457 nan 8.360 nan 0.000 0.451 226 N N 0.247 118.955 118.700 0.012 0.000 2.084 226 N HA -0.176 4.612 4.740 0.080 0.000 0.190 226 N C 1.760 177.254 175.510 -0.026 0.000 1.030 226 N CA 1.304 54.355 53.050 0.001 0.000 0.849 226 N CB -0.419 38.086 38.487 0.030 0.000 1.012 226 N HN 0.199 nan 8.380 nan 0.000 0.423 227 M N 1.043 120.615 119.600 -0.046 0.000 2.358 227 M HA -0.107 4.420 4.480 0.080 0.000 0.264 227 M C 1.744 178.086 176.300 0.070 0.000 1.064 227 M CA 1.185 56.466 55.300 -0.031 0.000 1.093 227 M CB -0.092 32.393 32.600 -0.193 0.000 1.401 227 M HN 0.036 nan 8.290 nan 0.000 0.440 228 E N -0.266 119.987 120.200 0.088 0.000 2.051 228 E HA -0.164 4.234 4.350 0.080 0.000 0.189 228 E C 1.842 178.506 176.600 0.107 0.000 0.979 228 E CA 1.666 58.145 56.400 0.131 0.000 0.803 228 E CB -0.302 29.478 29.700 0.133 0.000 0.761 228 E HN 0.633 nan 8.360 nan 0.000 0.451 229 Q N -0.089 119.730 119.800 0.033 0.000 2.112 229 Q HA -0.160 4.228 4.340 0.080 0.000 0.206 229 Q C 2.301 178.261 176.000 -0.066 0.000 0.987 229 Q CA 1.905 57.702 55.803 -0.011 0.000 0.858 229 Q CB -0.196 28.523 28.738 -0.032 0.000 0.905 229 Q HN 0.224 nan 8.270 nan 0.000 0.420 230 V N 0.637 120.462 119.914 -0.147 0.000 2.295 230 V HA -0.265 3.903 4.120 0.080 0.000 0.246 230 V C 1.929 177.889 176.094 -0.224 0.000 1.049 230 V CA 2.014 64.105 62.300 -0.349 0.000 1.024 230 V CB -0.715 30.622 31.823 -0.809 0.000 0.648 230 V HN 0.330 nan 8.190 nan 0.000 0.447 231 F N 1.481 121.342 119.950 -0.147 0.000 2.134 231 F HA -0.217 4.359 4.527 0.081 0.000 0.299 231 F C 2.470 178.253 175.800 -0.028 0.000 1.097 231 F CA 2.235 60.243 58.000 0.014 0.000 1.264 231 F CB -0.123 38.861 39.000 -0.027 0.000 1.001 231 F HN 0.199 nan 8.300 nan 0.000 0.479 232 E N 0.391 120.571 120.200 -0.034 0.000 2.110 232 E HA -0.277 4.121 4.350 0.080 0.000 0.193 232 E C 2.058 178.568 176.600 -0.149 0.000 0.988 232 E CA 1.335 57.667 56.400 -0.115 0.000 0.804 232 E CB -0.419 29.287 29.700 0.010 0.000 0.745 232 E HN 0.467 nan 8.360 nan 0.000 0.458 233 Q N -0.685 119.042 119.800 -0.122 0.000 2.291 233 Q HA -0.069 4.318 4.340 0.080 0.000 0.206 233 Q C 1.682 177.629 176.000 -0.088 0.000 0.976 233 Q CA 1.599 57.341 55.803 -0.102 0.000 0.875 233 Q CB -0.419 28.246 28.738 -0.122 0.000 0.927 233 Q HN 0.450 nan 8.270 nan 0.000 0.450 234 C N -0.324 118.887 119.300 -0.148 0.000 2.519 234 C HA 0.049 4.556 4.460 0.080 0.000 0.281 234 C C 2.294 177.193 174.990 -0.152 0.000 1.331 234 C CA -0.013 58.947 59.018 -0.098 0.000 1.725 234 C CB -0.475 27.194 27.740 -0.119 0.000 2.079 234 C HN 0.496 nan 8.230 nan 0.000 0.496 235 Q N 1.094 120.689 119.800 -0.342 0.000 2.135 235 Q HA -0.186 4.202 4.340 0.080 0.000 0.204 235 Q C 2.260 178.185 176.000 -0.125 0.000 0.981 235 Q CA 1.473 57.106 55.803 -0.284 0.000 0.856 235 Q CB -0.500 28.043 28.738 -0.325 0.000 0.902 235 Q HN 0.707 nan 8.270 nan 0.000 0.425 236 Q N -0.308 119.447 119.800 -0.075 0.000 1.993 236 Q HA -0.112 4.276 4.340 0.080 0.000 0.202 236 Q C 2.013 178.037 176.000 0.040 0.000 0.984 236 Q CA 1.082 56.878 55.803 -0.013 0.000 0.837 236 Q CB -0.635 28.103 28.738 0.001 0.000 0.902 236 Q HN 0.405 nan 8.270 nan 0.000 0.423 237 F N 1.931 121.832 119.950 -0.083 0.000 2.134 237 F HA -0.238 4.334 4.527 0.075 0.000 0.299 237 F C 2.405 178.194 175.800 -0.019 0.000 1.097 237 F CA 1.723 59.685 58.000 -0.064 0.000 1.264 237 F CB 0.130 39.067 39.000 -0.106 0.000 1.001 237 F HN 0.079 nan 8.300 nan 0.000 0.479 238 E N 0.927 121.035 120.200 -0.153 0.000 2.077 238 E HA -0.279 4.118 4.350 0.080 0.000 0.193 238 E C 2.101 178.582 176.600 -0.199 0.000 0.989 238 E CA 1.731 57.993 56.400 -0.230 0.000 0.800 238 E CB -0.492 29.134 29.700 -0.123 0.000 0.746 238 E HN 0.638 nan 8.360 nan 0.000 0.452 239 E N 0.402 120.525 120.200 -0.128 0.000 2.097 239 E HA -0.302 4.096 4.350 0.080 0.000 0.196 239 E C 1.886 178.442 176.600 -0.074 0.000 1.000 239 E CA 1.482 57.828 56.400 -0.089 0.000 0.804 239 E CB -0.052 29.616 29.700 -0.053 0.000 0.740 239 E HN 0.181 nan 8.360 nan 0.000 0.454 240 K N 0.161 120.525 120.400 -0.060 0.000 2.032 240 K HA -0.196 4.172 4.320 0.080 0.000 0.209 240 K C 2.493 179.098 176.600 0.009 0.000 1.048 240 K CA 1.498 57.805 56.287 0.034 0.000 0.927 240 K CB -0.208 32.363 32.500 0.117 0.000 0.712 240 K HN 0.080 nan 8.250 nan 0.000 0.441 241 R N 1.065 121.511 120.500 -0.090 0.000 2.073 241 R HA -0.107 4.281 4.340 0.080 0.000 0.234 241 R C 2.362 178.541 176.300 -0.202 0.000 1.134 241 R CA 1.151 57.110 56.100 -0.235 0.000 0.952 241 R CB -0.277 29.908 30.300 -0.191 0.000 0.850 241 R HN 0.141 nan 8.270 nan 0.000 0.433 242 L N 0.083 121.173 121.223 -0.222 0.000 1.956 242 L HA -0.243 4.145 4.340 0.080 0.000 0.216 242 L C 2.723 179.554 176.870 -0.065 0.000 1.073 242 L CA 1.768 56.492 54.840 -0.194 0.000 0.762 242 L CB -0.609 41.356 42.059 -0.156 0.000 0.889 242 L HN 0.231 nan 8.230 nan 0.000 0.433 243 R N -0.854 119.623 120.500 -0.037 0.000 2.139 243 R HA -0.227 4.161 4.340 0.080 0.000 0.243 243 R C 2.238 178.544 176.300 0.011 0.000 1.145 243 R CA 1.853 57.949 56.100 -0.007 0.000 0.976 243 R CB -0.493 29.812 30.300 0.008 0.000 0.866 243 R HN 0.278 nan 8.270 nan 0.000 0.449 244 F N 0.277 120.129 119.950 -0.164 0.000 2.075 244 F HA -0.234 4.337 4.527 0.074 0.000 0.297 244 F C 1.712 177.427 175.800 -0.141 0.000 1.113 244 F CA 1.313 59.154 58.000 -0.265 0.000 1.218 244 F CB -0.190 38.391 39.000 -0.698 0.000 0.984 244 F HN -0.131 nan 8.300 nan 0.000 0.472 245 F N 1.043 120.738 119.950 -0.426 0.000 2.120 245 F HA -0.207 4.368 4.527 0.080 0.000 0.300 245 F C 2.689 178.286 175.800 -0.338 0.000 1.095 245 F CA 1.889 59.638 58.000 -0.418 0.000 1.249 245 F CB -1.056 37.805 39.000 -0.232 0.000 0.995 245 F HN -0.047 nan 8.300 nan 0.000 0.480 246 R N 0.397 120.865 120.500 -0.053 0.000 2.070 246 R HA -0.195 4.193 4.340 0.080 0.000 0.233 246 R C 2.307 178.521 176.300 -0.143 0.000 1.137 246 R CA 1.812 57.863 56.100 -0.081 0.000 0.945 246 R CB -0.478 29.792 30.300 -0.049 0.000 0.845 246 R HN 0.369 nan 8.270 nan 0.000 0.430 247 E N -0.192 119.904 120.200 -0.173 0.000 2.058 247 E HA -0.193 4.205 4.350 0.080 0.000 0.194 247 E C 1.838 178.286 176.600 -0.252 0.000 0.997 247 E CA 1.836 58.130 56.400 -0.176 0.000 0.801 247 E CB 0.058 29.676 29.700 -0.137 0.000 0.746 247 E HN 0.224 nan 8.360 nan 0.000 0.450 248 V N 1.481 121.120 119.914 -0.458 0.000 2.223 248 V HA -0.297 3.871 4.120 0.080 0.000 0.244 248 V C 2.591 178.517 176.094 -0.279 0.000 1.045 248 V CA 1.862 63.879 62.300 -0.472 0.000 1.000 248 V CB -0.641 30.692 31.823 -0.818 0.000 0.635 248 V HN 0.369 nan 8.190 nan 0.000 0.445 249 L N -0.667 120.392 121.223 -0.274 0.000 2.021 249 L HA -0.285 4.103 4.340 0.080 0.000 0.215 249 L C 2.508 179.308 176.870 -0.117 0.000 1.074 249 L CA 1.743 56.482 54.840 -0.169 0.000 0.760 249 L CB -0.752 41.228 42.059 -0.132 0.000 0.889 249 L HN 0.335 nan 8.230 nan 0.000 0.433 250 L N -0.407 120.746 121.223 -0.117 0.000 1.997 250 L HA -0.284 4.104 4.340 0.080 0.000 0.216 250 L C 2.612 179.423 176.870 -0.099 0.000 1.074 250 L CA 1.658 56.441 54.840 -0.096 0.000 0.763 250 L CB -0.541 41.464 42.059 -0.090 0.000 0.890 250 L HN 0.327 nan 8.230 nan 0.000 0.434 251 E N -0.642 119.500 120.200 -0.096 0.000 2.077 251 E HA -0.193 4.205 4.350 0.080 0.000 0.193 251 E C 2.241 178.836 176.600 -0.008 0.000 0.989 251 E CA 1.357 57.707 56.400 -0.084 0.000 0.800 251 E CB -0.123 29.581 29.700 0.006 0.000 0.746 251 E HN 0.273 nan 8.360 nan 0.000 0.452 252 V N 1.946 121.885 119.914 0.041 0.000 2.287 252 V HA -0.308 3.860 4.120 0.080 0.000 0.248 252 V C 2.595 178.702 176.094 0.020 0.000 1.053 252 V CA 2.033 64.379 62.300 0.077 0.000 1.027 252 V CB -0.675 31.137 31.823 -0.017 0.000 0.646 252 V HN 0.352 nan 8.190 nan 0.000 0.447 253 Q N 0.845 120.622 119.800 -0.039 0.000 2.135 253 Q HA -0.292 4.096 4.340 0.080 0.000 0.204 253 Q C 2.255 178.209 176.000 -0.076 0.000 0.981 253 Q CA 2.298 58.068 55.803 -0.055 0.000 0.856 253 Q CB -0.241 28.459 28.738 -0.064 0.000 0.902 253 Q HN 0.681 nan 8.270 nan 0.000 0.425 254 K N -1.044 119.279 120.400 -0.128 0.000 2.228 254 K HA -0.112 4.255 4.320 0.080 0.000 0.202 254 K C 1.426 177.894 176.600 -0.221 0.000 1.051 254 K CA 0.909 57.077 56.287 -0.199 0.000 0.960 254 K CB 0.014 32.347 32.500 -0.278 0.000 0.743 254 K HN 0.375 nan 8.250 nan 0.000 0.458 255 H N -0.645 118.394 119.070 -0.051 0.000 2.548 255 H HA 0.096 4.702 4.556 0.084 0.000 0.268 255 H C 1.318 176.617 175.328 -0.049 0.000 0.975 255 H CA 0.509 56.531 56.048 -0.044 0.000 1.195 255 H CB 0.431 30.173 29.762 -0.034 0.000 1.397 255 H HN 0.082 nan 8.280 nan 0.000 0.572 256 L N -0.473 120.771 121.223 0.035 0.000 2.515 256 L HA 0.072 4.460 4.340 0.080 0.000 0.223 256 L C 0.255 177.090 176.870 -0.059 0.000 1.079 256 L CA -0.090 54.747 54.840 -0.005 0.000 0.857 256 L CB 0.392 42.446 42.059 -0.009 0.000 1.050 256 L HN 0.117 nan 8.230 nan 0.000 0.476 257 D N 0.899 121.253 120.400 -0.076 0.000 2.338 257 D HA 0.117 4.804 4.640 0.080 0.000 0.255 257 D C 0.579 176.793 176.300 -0.143 0.000 1.237 257 D CA 0.367 54.303 54.000 -0.107 0.000 0.883 257 D CB 0.990 41.732 40.800 -0.096 0.000 1.087 257 D HN 0.050 nan 8.370 nan 0.000 0.485 258 L N 2.831 123.921 121.223 -0.221 0.000 2.667 258 L HA 0.039 4.427 4.340 0.080 0.000 0.232 258 L C 2.112 178.778 176.870 -0.340 0.000 1.138 258 L CA -0.084 54.557 54.840 -0.332 0.000 0.921 258 L CB -0.035 41.677 42.059 -0.580 0.000 1.180 258 L HN 0.356 nan 8.230 nan 0.000 0.487 259 S N -0.022 115.553 115.700 -0.209 0.000 2.338 259 S HA -0.120 4.398 4.470 0.080 0.000 0.218 259 S C 1.221 175.793 174.600 -0.047 0.000 1.032 259 S CA 1.024 59.151 58.200 -0.122 0.000 0.999 259 S CB -0.360 62.788 63.200 -0.086 0.000 0.905 259 S HN 0.377 nan 8.310 nan 0.000 0.439 260 N N 1.618 120.290 118.700 -0.047 0.000 2.597 260 N HA 0.353 5.141 4.740 0.080 0.000 0.269 260 N C -1.337 174.169 175.510 -0.006 0.000 1.204 260 N CA -0.041 52.998 53.050 -0.018 0.000 0.947 260 N CB 0.537 39.008 38.487 -0.027 0.000 1.258 260 N HN 0.267 nan 8.380 nan 0.000 0.508 261 V N 0.751 120.674 119.914 0.016 0.000 2.347 261 V HA 0.360 4.528 4.120 0.080 0.000 0.280 261 V C 1.301 177.452 176.094 0.094 0.000 1.021 261 V CA -0.600 61.726 62.300 0.044 0.000 0.847 261 V CB 1.089 32.935 31.823 0.039 0.000 0.990 261 V HN 0.297 nan 8.190 nan 0.000 0.444 262 A N 4.038 126.896 122.820 0.063 0.000 1.908 262 A HA -0.126 4.242 4.320 0.080 0.000 0.218 262 A C 2.286 179.916 177.584 0.078 0.000 1.181 262 A CA 2.425 54.499 52.037 0.062 0.000 0.627 262 A CB -0.406 18.616 19.000 0.038 0.000 0.818 262 A HN 0.732 nan 8.150 nan 0.000 0.445 263 S N -1.930 113.818 115.700 0.080 0.000 2.402 263 S HA -0.127 4.391 4.470 0.080 0.000 0.229 263 S C 1.777 176.440 174.600 0.104 0.000 1.021 263 S CA 1.324 59.567 58.200 0.072 0.000 0.974 263 S CB -0.505 62.731 63.200 0.061 0.000 0.800 263 S HN 0.677 nan 8.310 nan 0.000 0.484 264 Y N 2.510 122.832 120.300 0.037 0.000 2.109 264 Y HA -0.122 4.476 4.550 0.080 0.000 0.285 264 Y C 2.103 178.097 175.900 0.158 0.000 1.131 264 Y CA 1.556 59.706 58.100 0.085 0.000 1.121 264 Y CB -0.286 38.220 38.460 0.076 0.000 0.987 264 Y HN 0.075 nan 8.280 nan 0.000 0.495 265 K N -0.873 119.647 120.400 0.200 0.000 2.103 265 K HA -0.163 4.204 4.320 0.080 0.000 0.207 265 K C 1.973 178.612 176.600 0.066 0.000 1.048 265 K CA 1.862 58.224 56.287 0.125 0.000 0.930 265 K CB -0.433 32.141 32.500 0.124 0.000 0.716 265 K HN 0.312 nan 8.250 nan 0.000 0.444 266 T N 2.019 116.596 114.554 0.038 0.000 2.684 266 T HA -0.136 4.262 4.350 0.080 0.000 0.267 266 T C 1.890 176.561 174.700 -0.047 0.000 1.036 266 T CA 1.226 63.328 62.100 0.005 0.000 1.148 266 T CB -0.271 68.600 68.868 0.004 0.000 0.863 266 T HN 0.157 nan 8.240 nan 0.000 0.436 267 I N -0.113 120.383 120.570 -0.125 0.000 2.143 267 I HA -0.298 3.920 4.170 0.080 0.000 0.245 267 I C 2.106 178.018 176.117 -0.342 0.000 1.068 267 I CA 1.890 63.018 61.300 -0.287 0.000 1.326 267 I CB -0.397 37.300 38.000 -0.505 0.000 1.028 267 I HN 0.325 nan 8.210 nan 0.000 0.412 268 Y N -0.156 120.053 120.300 -0.152 0.000 2.347 268 Y HA 0.015 4.613 4.550 0.079 0.000 0.294 268 Y C 2.592 178.453 175.900 -0.066 0.000 1.117 268 Y CA 0.550 58.581 58.100 -0.114 0.000 1.184 268 Y CB -0.306 38.065 38.460 -0.149 0.000 1.047 268 Y HN -0.063 nan 8.280 nan 0.000 0.546 269 R N 0.179 120.730 120.500 0.084 0.000 2.193 269 R HA -0.173 4.214 4.340 0.080 0.000 0.229 269 R C 1.806 178.116 176.300 0.017 0.000 1.110 269 R CA 1.444 57.570 56.100 0.044 0.000 0.988 269 R CB -0.077 30.242 30.300 0.033 0.000 0.871 269 R HN 0.445 nan 8.270 nan 0.000 0.458 270 E N 0.177 120.372 120.200 -0.008 0.000 2.140 270 E HA -0.086 4.312 4.350 0.080 0.000 0.191 270 E C 1.752 178.339 176.600 -0.022 0.000 0.973 270 E CA 0.100 56.487 56.400 -0.021 0.000 0.829 270 E CB 0.160 29.836 29.700 -0.040 0.000 0.781 270 E HN 0.061 nan 8.360 nan 0.000 0.466 271 L N 1.828 123.028 121.223 -0.038 0.000 1.989 271 L HA -0.203 4.184 4.340 0.080 0.000 0.211 271 L C 2.196 179.074 176.870 0.012 0.000 1.071 271 L CA 2.217 57.044 54.840 -0.022 0.000 0.749 271 L CB -0.620 41.413 42.059 -0.043 0.000 0.890 271 L HN 0.169 nan 8.230 nan 0.000 0.431 272 E N -0.651 119.568 120.200 0.031 0.000 2.049 272 E HA -0.362 4.036 4.350 0.080 0.000 0.198 272 E C 2.126 178.736 176.600 0.018 0.000 1.007 272 E CA 1.910 58.329 56.400 0.031 0.000 0.809 272 E CB -0.347 29.375 29.700 0.038 0.000 0.749 272 E HN 0.830 nan 8.360 nan 0.000 0.450 273 Q N -0.103 119.705 119.800 0.014 0.000 2.170 273 Q HA -0.116 4.272 4.340 0.080 0.000 0.203 273 Q C 2.131 178.136 176.000 0.009 0.000 0.976 273 Q CA 1.826 57.635 55.803 0.010 0.000 0.858 273 Q CB -0.102 28.641 28.738 0.008 0.000 0.907 273 Q HN 0.055 nan 8.270 nan 0.000 0.433 274 S N 0.991 116.696 115.700 0.008 0.000 2.406 274 S HA 0.014 4.532 4.470 0.080 0.000 0.228 274 S C 1.862 176.471 174.600 0.015 0.000 1.020 274 S CA 1.057 59.263 58.200 0.010 0.000 0.965 274 S CB -0.137 63.068 63.200 0.008 0.000 0.798 274 S HN 0.387 nan 8.310 nan 0.000 0.488 275 I N 1.180 121.759 120.570 0.016 0.000 2.439 275 I HA -0.098 4.120 4.170 0.080 0.000 0.251 275 I C 2.090 178.213 176.117 0.010 0.000 1.139 275 I CA 0.980 62.288 61.300 0.014 0.000 1.438 275 I CB -0.268 37.737 38.000 0.008 0.000 1.085 275 I HN 0.171 nan 8.210 nan 0.000 0.427 276 K N 1.254 121.659 120.400 0.009 0.000 2.283 276 K HA -0.018 4.350 4.320 0.080 0.000 0.202 276 K C 1.975 178.581 176.600 0.011 0.000 1.048 276 K CA 1.111 57.403 56.287 0.008 0.000 0.948 276 K CB -0.097 32.408 32.500 0.008 0.000 0.742 276 K HN 0.279 nan 8.250 nan 0.000 0.458 277 A N 1.205 124.032 122.820 0.012 0.000 2.235 277 A HA 0.157 4.525 4.320 0.080 0.000 0.208 277 A C 1.130 178.724 177.584 0.017 0.000 1.172 277 A CA 0.305 52.350 52.037 0.014 0.000 0.786 277 A CB -0.101 18.907 19.000 0.012 0.000 0.804 277 A HN 0.215 nan 8.150 nan 0.000 0.479 278 A N 1.224 124.055 122.820 0.017 0.000 2.899 278 A HA 0.332 4.700 4.320 0.080 0.000 0.287 278 A C -0.175 177.422 177.584 0.022 0.000 1.715 278 A CA -0.186 51.864 52.037 0.021 0.000 1.393 278 A CB -0.675 18.338 19.000 0.021 0.000 1.070 278 A HN 0.295 nan 8.150 nan 0.000 0.587 279 D N 2.732 123.147 120.400 0.026 0.000 2.339 279 D HA 0.423 5.110 4.640 0.080 0.000 0.256 279 D C 1.105 177.428 176.300 0.039 0.000 1.214 279 D CA 0.556 54.575 54.000 0.030 0.000 0.877 279 D CB 1.217 42.038 40.800 0.034 0.000 1.111 279 D HN 0.363 nan 8.370 nan 0.000 0.478 280 A N 3.538 126.380 122.820 0.036 0.000 1.897 280 A HA -0.081 4.287 4.320 0.080 0.000 0.215 280 A C 2.231 179.849 177.584 0.057 0.000 1.181 280 A CA 1.013 53.075 52.037 0.041 0.000 0.620 280 A CB -0.432 18.585 19.000 0.029 0.000 0.821 280 A HN 0.518 nan 8.150 nan 0.000 0.443 281 V N 0.231 120.178 119.914 0.054 0.000 2.407 281 V HA -0.216 3.952 4.120 0.080 0.000 0.248 281 V C 2.641 178.789 176.094 0.089 0.000 1.055 281 V CA 2.124 64.463 62.300 0.066 0.000 1.049 281 V CB -0.684 31.170 31.823 0.053 0.000 0.662 281 V HN 0.545 nan 8.190 nan 0.000 0.455 282 E N 0.683 120.932 120.200 0.083 0.000 2.038 282 E HA -0.247 4.150 4.350 0.080 0.000 0.195 282 E C 1.950 178.638 176.600 0.147 0.000 1.000 282 E CA 1.866 58.326 56.400 0.099 0.000 0.803 282 E CB -0.379 29.362 29.700 0.068 0.000 0.750 282 E HN 0.622 nan 8.360 nan 0.000 0.448 283 D N 0.169 120.647 120.400 0.131 0.000 2.117 283 D HA -0.126 4.561 4.640 0.080 0.000 0.197 283 D C 2.223 178.698 176.300 0.292 0.000 0.987 283 D CA 0.698 54.806 54.000 0.179 0.000 0.829 283 D CB -0.358 40.514 40.800 0.121 0.000 0.961 283 D HN 0.197 nan 8.370 nan 0.000 0.460 284 L N 0.289 121.637 121.223 0.208 0.000 1.994 284 L HA -0.148 4.240 4.340 0.080 0.000 0.208 284 L C 2.577 179.599 176.870 0.253 0.000 1.071 284 L CA 0.967 55.933 54.840 0.209 0.000 0.745 284 L CB -0.382 41.751 42.059 0.123 0.000 0.892 284 L HN -0.053 nan 8.230 nan 0.000 0.431 285 R N -0.429 120.193 120.500 0.203 0.000 2.133 285 R HA -0.259 4.129 4.340 0.080 0.000 0.247 285 R C 1.936 178.363 176.300 0.212 0.000 1.151 285 R CA 1.951 58.155 56.100 0.174 0.000 0.971 285 R CB -1.011 29.374 30.300 0.141 0.000 0.866 285 R HN 0.523 nan 8.270 nan 0.000 0.447 286 W N 0.077 121.441 121.300 0.107 0.000 2.379 286 W HA -0.210 4.498 4.660 0.080 0.000 0.307 286 W C 2.062 178.653 176.519 0.120 0.000 1.200 286 W CA 1.269 58.670 57.345 0.093 0.000 1.297 286 W CB -0.687 28.832 29.460 0.099 0.000 1.140 286 W HN 0.037 nan 8.180 nan 0.000 0.507 287 F N 2.150 122.261 119.950 0.268 0.000 2.102 287 F HA -0.184 4.391 4.527 0.079 0.000 0.298 287 F C 2.798 178.554 175.800 -0.074 0.000 1.105 287 F CA 2.767 60.827 58.000 0.100 0.000 1.239 287 F CB -0.715 38.461 39.000 0.293 0.000 0.991 287 F HN -0.060 nan 8.300 nan 0.000 0.474 288 R N 0.516 121.143 120.500 0.212 0.000 2.120 288 R HA -0.058 4.330 4.340 0.080 0.000 0.234 288 R C 1.815 178.065 176.300 -0.084 0.000 1.123 288 R CA 1.458 57.622 56.100 0.106 0.000 0.975 288 R CB -0.979 29.390 30.300 0.116 0.000 0.866 288 R HN 0.260 nan 8.270 nan 0.000 0.446 289 A N 0.167 122.875 122.820 -0.188 0.000 2.275 289 A HA 0.152 4.520 4.320 0.080 0.000 0.212 289 A C 1.080 178.390 177.584 -0.456 0.000 1.201 289 A CA 0.155 52.039 52.037 -0.254 0.000 0.843 289 A CB -0.117 18.768 19.000 -0.190 0.000 0.873 289 A HN 0.532 nan 8.150 nan 0.000 0.492 290 N N -1.812 116.457 118.700 -0.718 0.000 2.257 290 N HA 0.087 4.875 4.740 0.080 0.000 0.200 290 N C 0.129 174.883 175.510 -1.259 0.000 1.163 290 N CA 0.140 52.552 53.050 -1.062 0.000 0.891 290 N CB 0.427 37.903 38.487 -1.685 0.000 1.067 290 N HN 0.483 nan 8.380 nan 0.000 0.497 291 H N -1.270 117.379 119.070 -0.702 0.000 3.726 291 H HA 0.241 4.845 4.556 0.080 0.000 0.262 291 H C 0.604 175.754 175.328 -0.297 0.000 1.181 291 H CA -0.033 55.662 56.048 -0.588 0.000 1.143 291 H CB 1.296 30.455 29.762 -1.006 0.000 1.627 291 H HN 0.069 nan 8.280 nan 0.000 0.750 292 G N 1.034 109.754 108.800 -0.132 0.000 3.122 292 G HA2 0.262 4.270 3.960 0.080 0.000 0.180 292 G HA3 0.262 4.270 3.960 0.080 0.000 0.180 292 G C -1.724 173.164 174.900 -0.020 0.000 1.279 292 G CA -1.116 43.991 45.100 0.012 0.000 0.987 292 G HN -0.203 nan 8.290 nan 0.000 0.589 293 P HA 0.020 nan 4.420 nan 0.000 0.226 293 P C 1.733 179.039 177.300 0.010 0.000 1.146 293 P CA 1.376 64.497 63.100 0.035 0.000 0.773 293 P CB 0.062 31.797 31.700 0.058 0.000 0.772 294 G N -0.903 107.878 108.800 -0.031 0.000 2.448 294 G HA2 -0.112 3.896 3.960 0.080 0.000 0.218 294 G HA3 -0.112 3.896 3.960 0.080 0.000 0.218 294 G C 0.678 175.521 174.900 -0.095 0.000 1.135 294 G CA 0.062 45.127 45.100 -0.059 0.000 0.784 294 G HN 0.216 nan 8.290 nan 0.000 0.543 295 M N 1.293 120.811 119.600 -0.137 0.000 2.250 295 M HA 0.323 4.851 4.480 0.080 0.000 0.337 295 M C 1.005 177.226 176.300 -0.132 0.000 1.161 295 M CA -0.358 54.841 55.300 -0.169 0.000 1.088 295 M CB 0.724 33.204 32.600 -0.201 0.000 1.639 295 M HN 0.168 nan 8.290 nan 0.000 0.447 296 A N 3.252 125.985 122.820 -0.145 0.000 2.325 296 A HA 0.649 5.017 4.320 0.080 0.000 0.260 296 A C -0.317 177.109 177.584 -0.262 0.000 1.133 296 A CA -0.205 51.743 52.037 -0.147 0.000 0.801 296 A CB 0.597 19.522 19.000 -0.125 0.000 1.092 296 A HN 0.821 nan 8.150 nan 0.000 0.504 297 M N -0.713 118.657 119.600 -0.384 0.000 2.523 297 M HA 0.250 4.777 4.480 0.080 0.000 0.287 297 M C -1.961 173.917 176.300 -0.702 0.000 1.160 297 M CA -0.124 54.778 55.300 -0.664 0.000 0.902 297 M CB 1.161 33.058 32.600 -1.172 0.000 1.752 297 M HN 0.644 nan 8.290 nan 0.000 0.504 298 N N 3.436 121.832 118.700 -0.508 0.000 3.034 298 N HA 0.261 5.049 4.740 0.080 0.000 0.265 298 N C -1.530 173.839 175.510 -0.235 0.000 1.166 298 N CA -0.369 52.503 53.050 -0.296 0.000 1.081 298 N CB 0.265 38.655 38.487 -0.162 0.000 1.378 298 N HN 0.511 nan 8.380 nan 0.000 0.520 299 W N 2.378 123.673 121.300 -0.009 0.000 2.443 299 W HA 0.068 4.775 4.660 0.080 0.000 0.335 299 W C -1.601 174.918 176.519 0.001 0.000 1.382 299 W CA -1.388 55.955 57.345 -0.004 0.000 1.305 299 W CB -0.505 28.954 29.460 -0.002 0.000 1.283 299 W HN 0.252 nan 8.180 nan 0.000 0.567 300 P HA -0.117 nan 4.420 nan 0.000 0.263 300 P C -0.334 177.042 177.300 0.127 0.000 1.168 300 P CA 0.701 63.875 63.100 0.124 0.000 0.759 300 P CB 0.462 32.228 31.700 0.110 0.000 0.782 301 Q N 0.688 120.546 119.800 0.096 0.000 3.093 301 Q HA 0.487 4.875 4.340 0.080 0.000 0.330 301 Q C -0.951 175.124 176.000 0.125 0.000 0.947 301 Q CA -0.944 54.931 55.803 0.121 0.000 0.801 301 Q CB 0.999 29.810 28.738 0.122 0.000 1.470 301 Q HN 0.322 nan 8.270 nan 0.000 0.498 302 F N 1.315 121.279 119.950 0.024 0.000 2.412 302 F HA 0.246 4.821 4.527 0.080 0.000 0.348 302 F C -0.034 175.774 175.800 0.013 0.000 1.102 302 F CA 0.366 58.375 58.000 0.016 0.000 1.196 302 F CB 0.672 39.679 39.000 0.013 0.000 1.144 302 F HN 0.348 nan 8.300 nan 0.000 0.541 303 E N 0.000 119.921 120.200 -0.465 0.000 2.725 303 E HA 0.000 4.398 4.350 0.080 0.000 0.291 303 E CA 0.000 56.261 56.400 -0.232 0.000 0.976 303 E CB 0.000 29.592 29.700 -0.180 0.000 0.812 303 E HN 0.000 nan 8.360 nan 0.000 0.440