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 3hxe_1_B DATA FIRST_RESID 5 DATA SEQUENCE QKDVTIKSDA PDTLLLEKHA DYIASYGSXX XDYEYCMSEY LRMSGVYWGL DATA SEQUENCE TVMDLMGQLH RMNKEEILVF IKSCQHECGG VSASIGHDPH LLYTLSAVQI DATA SEQUENCE LTLYDSIHVI NVDKVVAYVQ SLQKEDGSFA GDIWGEIDTR FSFCAVATLA DATA SEQUENCE LLGKLDAINV EKAIEFVLSC MNFDGGFGCR PGSESHAGQI YCCTGFLAIT DATA SEQUENCE SQLHQVNSDL LGWWLCERQL PSGGLNGRPE KLPDVCYSWW VLASLKIIGR DATA SEQUENCE LHWIDREKLR SFILACQDEE TGGFADRPGD MVDPFHTLFG IAGLSLLGEE DATA SEQUENCE QIKPVSPVFC MPEEVLQRVN VQPELVS 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.984 176.000 -0.026 0.000 1.003 5 Q CA 0.000 55.784 55.803 -0.031 0.000 1.022 5 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 6 K N 1.777 122.159 120.400 -0.029 0.000 2.402 6 K HA 0.169 4.466 4.320 -0.039 0.000 0.279 6 K C -0.931 175.656 176.600 -0.022 0.000 1.082 6 K CA 0.675 56.950 56.287 -0.019 0.000 1.080 6 K CB 0.231 32.719 32.500 -0.019 0.000 0.899 6 K HN 0.149 nan 8.250 nan 0.000 0.469 7 D N 1.070 121.468 120.400 -0.003 0.000 2.615 7 D HA 0.258 4.875 4.640 -0.039 0.000 0.267 7 D C -1.273 175.052 176.300 0.042 0.000 1.236 7 D CA -0.650 53.354 54.000 0.007 0.000 0.839 7 D CB 1.624 42.420 40.800 -0.007 0.000 1.380 7 D HN 0.132 nan 8.370 nan 0.000 0.433 8 V N -1.118 118.847 119.914 0.084 0.000 2.837 8 V HA 0.823 4.919 4.120 -0.039 0.000 0.310 8 V C -0.084 176.067 176.094 0.095 0.000 1.059 8 V CA -0.223 62.140 62.300 0.106 0.000 1.004 8 V CB 1.488 33.414 31.823 0.171 0.000 1.045 8 V HN 0.511 nan 8.190 nan 0.000 0.465 9 T N 4.579 119.175 114.554 0.071 0.000 2.779 9 T HA 0.597 4.924 4.350 -0.039 0.000 0.280 9 T C -0.110 174.624 174.700 0.057 0.000 0.987 9 T CA -0.099 62.037 62.100 0.060 0.000 0.966 9 T CB 0.801 69.691 68.868 0.037 0.000 0.933 9 T HN 0.620 nan 8.240 nan 0.000 0.442 10 I N 4.312 124.920 120.570 0.064 0.000 2.416 10 I HA 0.233 4.379 4.170 -0.039 0.000 0.288 10 I C 0.857 176.986 176.117 0.020 0.000 1.051 10 I CA -0.659 60.665 61.300 0.040 0.000 1.375 10 I CB 0.768 38.800 38.000 0.053 0.000 1.407 10 I HN 0.546 nan 8.210 nan 0.000 0.516 11 K N 3.961 124.363 120.400 0.003 0.000 2.237 11 K HA 0.243 4.539 4.320 -0.039 0.000 0.270 11 K C 0.748 177.345 176.600 -0.004 0.000 1.015 11 K CA -0.532 55.755 56.287 -0.001 0.000 0.949 11 K CB 0.921 33.417 32.500 -0.007 0.000 0.976 11 K HN 0.617 nan 8.250 nan 0.000 0.472 12 S N 0.393 116.092 115.700 -0.002 0.000 2.607 12 S HA -0.103 4.344 4.470 -0.039 0.000 0.224 12 S C 0.505 175.101 174.600 -0.007 0.000 0.969 12 S CA 0.503 58.702 58.200 -0.001 0.000 0.927 12 S CB -0.403 62.799 63.200 0.002 0.000 0.772 12 S HN 0.849 nan 8.310 nan 0.000 0.533 13 D N 1.420 121.812 120.400 -0.013 0.000 2.388 13 D HA 0.354 4.971 4.640 -0.039 0.000 0.221 13 D C 0.480 176.763 176.300 -0.029 0.000 1.133 13 D CA -0.270 53.718 54.000 -0.019 0.000 0.831 13 D CB -0.229 40.559 40.800 -0.020 0.000 0.962 13 D HN 0.389 nan 8.370 nan 0.000 0.502 14 A N 1.676 124.478 122.820 -0.031 0.000 2.498 14 A HA 0.377 4.673 4.320 -0.039 0.000 0.239 14 A C -2.154 175.401 177.584 -0.047 0.000 1.068 14 A CA -0.838 51.171 52.037 -0.047 0.000 0.766 14 A CB -0.273 18.697 19.000 -0.051 0.000 1.003 14 A HN 0.058 nan 8.150 nan 0.000 0.497 15 P HA 0.109 nan 4.420 nan 0.000 0.265 15 P C -0.533 176.745 177.300 -0.038 0.000 1.187 15 P CA 0.397 63.461 63.100 -0.060 0.000 0.766 15 P CB 0.479 32.124 31.700 -0.092 0.000 0.820 16 D N -0.930 119.458 120.400 -0.021 0.000 2.582 16 D HA 0.111 4.728 4.640 -0.039 0.000 0.246 16 D C -0.239 176.067 176.300 0.009 0.000 1.334 16 D CA -0.139 53.862 54.000 0.000 0.000 0.805 16 D CB -0.166 40.637 40.800 0.004 0.000 1.087 16 D HN 0.233 nan 8.370 nan 0.000 0.499 17 T N 0.026 114.580 114.554 0.000 0.000 2.906 17 T HA 0.523 4.850 4.350 -0.039 0.000 0.295 17 T C -1.486 173.224 174.700 0.017 0.000 1.075 17 T CA -0.807 61.298 62.100 0.008 0.000 1.005 17 T CB 1.351 70.214 68.868 -0.008 0.000 1.136 17 T HN 0.041 nan 8.240 nan 0.000 0.498 18 L N 4.599 125.848 121.223 0.042 0.000 2.290 18 L HA 0.539 4.856 4.340 -0.039 0.000 0.284 18 L C -0.613 176.274 176.870 0.028 0.000 1.078 18 L CA -0.001 54.888 54.840 0.083 0.000 0.815 18 L CB 0.334 42.462 42.059 0.115 0.000 1.162 18 L HN 0.631 nan 8.230 nan 0.000 0.435 19 L N 6.507 127.714 121.223 -0.028 0.000 2.828 19 L HA 0.157 4.474 4.340 -0.039 0.000 0.233 19 L C 0.917 177.605 176.870 -0.303 0.000 1.250 19 L CA -0.466 54.239 54.840 -0.226 0.000 1.125 19 L CB 0.397 42.211 42.059 -0.408 0.000 1.432 19 L HN 0.625 nan 8.230 nan 0.000 0.444 20 L N 0.596 121.801 121.223 -0.030 0.000 2.017 20 L HA -0.174 4.143 4.340 -0.039 0.000 0.208 20 L C 2.374 179.247 176.870 0.006 0.000 1.073 20 L CA 1.806 56.699 54.840 0.088 0.000 0.745 20 L CB -0.269 41.847 42.059 0.094 0.000 0.894 20 L HN 0.428 nan 8.230 nan 0.000 0.432 21 E N -0.671 119.506 120.200 -0.038 0.000 2.085 21 E HA -0.228 4.099 4.350 -0.039 0.000 0.194 21 E C 2.180 178.745 176.600 -0.058 0.000 0.994 21 E CA 1.392 57.773 56.400 -0.032 0.000 0.801 21 E CB 0.007 29.689 29.700 -0.030 0.000 0.743 21 E HN 0.334 nan 8.360 nan 0.000 0.453 22 K N -0.450 119.856 120.400 -0.158 0.000 2.097 22 K HA -0.141 4.155 4.320 -0.039 0.000 0.206 22 K C 2.030 178.577 176.600 -0.087 0.000 1.049 22 K CA 1.146 57.329 56.287 -0.173 0.000 0.933 22 K CB -0.209 32.105 32.500 -0.309 0.000 0.717 22 K HN 0.353 nan 8.250 nan 0.000 0.442 23 H N 0.376 119.469 119.070 0.039 0.000 2.363 23 H HA 0.033 4.566 4.556 -0.038 0.000 0.301 23 H C 2.135 177.541 175.328 0.130 0.000 1.074 23 H CA 1.268 57.376 56.048 0.101 0.000 1.354 23 H CB -0.257 29.573 29.762 0.113 0.000 1.397 23 H HN 0.215 nan 8.280 nan 0.000 0.516 24 A N 1.242 124.165 122.820 0.171 0.000 1.933 24 A HA -0.160 4.137 4.320 -0.039 0.000 0.218 24 A C 2.029 179.654 177.584 0.069 0.000 1.175 24 A CA 1.764 53.856 52.037 0.091 0.000 0.628 24 A CB -0.256 18.769 19.000 0.043 0.000 0.814 24 A HN 0.239 nan 8.150 nan 0.000 0.444 25 D N -1.618 118.825 120.400 0.072 0.000 2.117 25 D HA -0.162 4.455 4.640 -0.039 0.000 0.197 25 D C 1.670 178.029 176.300 0.099 0.000 0.987 25 D CA 1.616 55.651 54.000 0.058 0.000 0.829 25 D CB -0.455 40.372 40.800 0.045 0.000 0.961 25 D HN 0.615 nan 8.370 nan 0.000 0.460 26 Y N 1.189 121.516 120.300 0.045 0.000 2.145 26 Y HA -0.178 4.349 4.550 -0.038 0.000 0.286 26 Y C 2.025 177.992 175.900 0.112 0.000 1.145 26 Y CA 1.295 59.445 58.100 0.083 0.000 1.148 26 Y CB -0.203 38.321 38.460 0.107 0.000 0.981 26 Y HN -0.121 nan 8.280 nan 0.000 0.507 27 I N 0.596 121.162 120.570 -0.007 0.000 2.286 27 I HA -0.200 3.947 4.170 -0.039 0.000 0.245 27 I C 2.689 178.757 176.117 -0.082 0.000 1.104 27 I CA 1.399 62.622 61.300 -0.128 0.000 1.397 27 I CB -1.974 36.009 38.000 -0.027 0.000 1.072 27 I HN 0.369 nan 8.210 nan 0.000 0.417 28 A N 0.176 122.970 122.820 -0.043 0.000 1.986 28 A HA -0.170 4.126 4.320 -0.039 0.000 0.220 28 A C 2.401 179.951 177.584 -0.058 0.000 1.171 28 A CA 2.061 54.070 52.037 -0.048 0.000 0.640 28 A CB -0.594 18.381 19.000 -0.043 0.000 0.811 28 A HN 0.432 nan 8.150 nan 0.000 0.451 29 S N -2.406 113.252 115.700 -0.069 0.000 2.575 29 S HA 0.103 4.550 4.470 -0.039 0.000 0.215 29 S C 1.318 175.826 174.600 -0.153 0.000 0.966 29 S CA 0.070 58.213 58.200 -0.095 0.000 0.911 29 S CB -0.370 62.790 63.200 -0.067 0.000 0.780 29 S HN 0.660 nan 8.310 nan 0.000 0.514 30 Y N 2.784 122.915 120.300 -0.281 0.000 2.181 30 Y HA -0.068 4.459 4.550 -0.038 0.000 0.288 30 Y C 2.305 178.031 175.900 -0.290 0.000 1.146 30 Y CA 1.473 59.377 58.100 -0.326 0.000 1.164 30 Y CB -0.831 37.405 38.460 -0.373 0.000 0.982 30 Y HN 0.286 nan 8.280 nan 0.000 0.515 31 G N -0.550 108.091 108.800 -0.266 0.000 2.501 31 G HA2 -0.148 3.788 3.960 -0.039 0.000 0.220 31 G HA3 -0.148 3.788 3.960 -0.039 0.000 0.220 31 G C 0.764 175.300 174.900 -0.607 0.000 1.114 31 G CA 0.827 45.633 45.100 -0.491 0.000 0.757 31 G HN 0.494 nan 8.290 nan 0.000 0.559 37 Y N 2.420 122.758 120.300 0.062 0.000 2.153 37 Y HA 0.008 4.534 4.550 -0.039 0.000 0.289 37 Y C 2.399 178.362 175.900 0.107 0.000 1.119 37 Y CA 3.058 61.205 58.100 0.078 0.000 1.116 37 Y CB -0.265 38.234 38.460 0.066 0.000 1.004 37 Y HN 0.619 nan 8.280 nan 0.000 0.501 38 E N -0.899 119.377 120.200 0.128 0.000 2.268 38 E HA -0.226 4.101 4.350 -0.039 0.000 0.195 38 E C 1.863 178.505 176.600 0.070 0.000 0.995 38 E CA 1.362 57.806 56.400 0.074 0.000 0.836 38 E CB -1.352 28.478 29.700 0.217 0.000 0.763 38 E HN 0.751 nan 8.360 nan 0.000 0.491 39 Y N -0.353 119.932 120.300 -0.024 0.000 2.231 39 Y HA -0.040 4.487 4.550 -0.039 0.000 0.294 39 Y C 2.554 178.413 175.900 -0.068 0.000 1.120 39 Y CA 1.314 59.393 58.100 -0.035 0.000 1.141 39 Y CB -0.411 37.972 38.460 -0.129 0.000 1.022 39 Y HN 0.327 nan 8.280 nan 0.000 0.523 40 C N 0.513 119.819 119.300 0.010 0.000 2.425 40 C HA -0.174 4.263 4.460 -0.039 0.000 0.277 40 C C 2.592 177.498 174.990 -0.140 0.000 1.280 40 C CA 1.079 60.053 59.018 -0.073 0.000 1.744 40 C CB -1.134 26.613 27.740 0.011 0.000 1.989 40 C HN 0.562 nan 8.230 nan 0.000 0.491 41 M N 1.675 121.159 119.600 -0.194 0.000 2.557 41 M HA -0.020 4.437 4.480 -0.039 0.000 0.259 41 M C 1.836 178.111 176.300 -0.042 0.000 1.086 41 M CA 1.189 56.399 55.300 -0.151 0.000 1.096 41 M CB -1.206 31.209 32.600 -0.309 0.000 1.424 41 M HN 0.590 nan 8.290 nan 0.000 0.488 42 S N -1.435 114.153 115.700 -0.186 0.000 2.575 42 S HA 0.114 4.561 4.470 -0.039 0.000 0.237 42 S C 1.287 175.541 174.600 -0.577 0.000 0.975 42 S CA -0.362 57.576 58.200 -0.437 0.000 0.960 42 S CB 0.046 63.084 63.200 -0.270 0.000 0.822 42 S HN 0.444 nan 8.310 nan 0.000 0.472 43 E N 1.641 121.621 120.200 -0.367 0.000 2.130 43 E HA -0.258 4.069 4.350 -0.039 0.000 0.196 43 E C 1.518 177.872 176.600 -0.410 0.000 0.998 43 E CA 1.728 57.911 56.400 -0.362 0.000 0.806 43 E CB -0.418 29.173 29.700 -0.181 0.000 0.738 43 E HN 0.967 nan 8.360 nan 0.000 0.459 44 Y N -0.034 120.200 120.300 -0.110 0.000 2.556 44 Y HA -0.108 4.419 4.550 -0.039 0.000 0.290 44 Y C 1.350 177.100 175.900 -0.250 0.000 1.149 44 Y CA 0.601 58.657 58.100 -0.072 0.000 1.329 44 Y CB -0.278 38.233 38.460 0.085 0.000 0.975 44 Y HN 0.089 nan 8.280 nan 0.000 0.561 45 L N -1.739 119.091 121.223 -0.654 0.000 3.122 45 L HA 0.554 4.871 4.340 -0.039 0.000 0.274 45 L C 1.555 178.189 176.870 -0.394 0.000 1.222 45 L CA -0.469 54.125 54.840 -0.409 0.000 1.028 45 L CB -0.187 41.736 42.059 -0.227 0.000 1.386 45 L HN -0.082 nan 8.230 nan 0.000 0.578 46 R N 0.781 121.028 120.500 -0.422 0.000 2.083 46 R HA -0.147 4.170 4.340 -0.039 0.000 0.237 46 R C 1.979 178.184 176.300 -0.157 0.000 1.137 46 R CA 2.387 58.309 56.100 -0.296 0.000 0.951 46 R CB -0.475 29.668 30.300 -0.263 0.000 0.851 46 R HN 0.474 nan 8.270 nan 0.000 0.434 47 M N -0.049 119.511 119.600 -0.066 0.000 2.108 47 M HA -0.123 4.334 4.480 -0.039 0.000 0.261 47 M C 1.929 178.217 176.300 -0.020 0.000 1.066 47 M CA 1.999 57.350 55.300 0.085 0.000 1.107 47 M CB -0.307 32.343 32.600 0.084 0.000 1.356 47 M HN 0.182 nan 8.290 nan 0.000 0.406 48 S N -0.133 115.502 115.700 -0.108 0.000 2.368 48 S HA -0.009 4.437 4.470 -0.039 0.000 0.224 48 S C 1.983 175.836 174.600 -1.244 0.000 1.029 48 S CA 1.152 59.082 58.200 -0.449 0.000 0.988 48 S CB -1.165 61.885 63.200 -0.251 0.000 0.838 48 S HN 0.734 nan 8.310 nan 0.000 0.462 49 G N 1.554 109.724 108.800 -1.051 0.000 2.440 49 G HA2 -0.180 3.756 3.960 -0.039 0.000 0.218 49 G HA3 -0.180 3.756 3.960 -0.039 0.000 0.218 49 G C 1.456 176.153 174.900 -0.339 0.000 1.154 49 G CA 1.074 45.756 45.100 -0.697 0.000 0.767 49 G HN 0.414 nan 8.290 nan 0.000 0.552 50 V N 0.161 119.941 119.914 -0.223 0.000 2.295 50 V HA -0.228 3.869 4.120 -0.039 0.000 0.246 50 V C 2.310 178.345 176.094 -0.099 0.000 1.049 50 V CA 1.921 64.164 62.300 -0.094 0.000 1.024 50 V CB -0.766 31.059 31.823 0.002 0.000 0.648 50 V HN 0.533 nan 8.190 nan 0.000 0.447 51 Y N 0.071 120.239 120.300 -0.220 0.000 2.114 51 Y HA -0.268 4.258 4.550 -0.039 0.000 0.282 51 Y C 2.254 178.078 175.900 -0.126 0.000 1.165 51 Y CA 1.754 59.746 58.100 -0.180 0.000 1.148 51 Y CB -0.538 37.828 38.460 -0.156 0.000 0.972 51 Y HN 0.276 nan 8.280 nan 0.000 0.504 52 W N 0.614 121.592 121.300 -0.537 0.000 2.338 52 W HA -0.070 4.568 4.660 -0.037 0.000 0.304 52 W C 2.758 178.954 176.519 -0.538 0.000 1.212 52 W CA 1.298 58.225 57.345 -0.697 0.000 1.264 52 W CB -1.576 27.608 29.460 -0.461 0.000 1.142 52 W HN 0.279 nan 8.180 nan 0.000 0.512 53 G N 0.559 109.269 108.800 -0.151 0.000 2.421 53 G HA2 -0.197 3.740 3.960 -0.039 0.000 0.216 53 G HA3 -0.197 3.740 3.960 -0.039 0.000 0.216 53 G C 1.693 176.495 174.900 -0.163 0.000 1.171 53 G CA 1.028 46.041 45.100 -0.144 0.000 0.775 53 G HN 0.168 nan 8.290 nan 0.000 0.543 54 L N 0.454 121.573 121.223 -0.174 0.000 2.056 54 L HA -0.069 4.248 4.340 -0.039 0.000 0.207 54 L C 3.191 179.932 176.870 -0.215 0.000 1.078 54 L CA 1.536 56.269 54.840 -0.177 0.000 0.749 54 L CB -0.923 41.022 42.059 -0.189 0.000 0.901 54 L HN 0.186 nan 8.230 nan 0.000 0.433 55 T N -0.624 113.753 114.554 -0.294 0.000 2.708 55 T HA -0.196 4.131 4.350 -0.039 0.000 0.266 55 T C 1.916 176.457 174.700 -0.265 0.000 1.037 55 T CA 1.442 63.364 62.100 -0.296 0.000 1.146 55 T CB -0.317 68.268 68.868 -0.471 0.000 0.865 55 T HN 0.128 nan 8.240 nan 0.000 0.435 56 V N 1.391 121.128 119.914 -0.295 0.000 2.515 56 V HA -0.117 3.980 4.120 -0.039 0.000 0.250 56 V C 2.265 178.274 176.094 -0.142 0.000 1.058 56 V CA 1.341 63.495 62.300 -0.244 0.000 1.064 56 V CB -0.480 31.180 31.823 -0.273 0.000 0.675 56 V HN 0.380 nan 8.190 nan 0.000 0.461 57 M N -0.490 119.033 119.600 -0.128 0.000 2.086 57 M HA -0.125 4.332 4.480 -0.039 0.000 0.261 57 M C 2.051 178.309 176.300 -0.069 0.000 1.067 57 M CA 2.014 57.263 55.300 -0.085 0.000 1.116 57 M CB -1.472 31.073 32.600 -0.092 0.000 1.348 57 M HN 0.390 nan 8.290 nan 0.000 0.407 58 D N 0.434 120.782 120.400 -0.086 0.000 2.144 58 D HA -0.078 4.539 4.640 -0.039 0.000 0.199 58 D C 2.188 178.465 176.300 -0.039 0.000 0.984 58 D CA 0.901 54.868 54.000 -0.055 0.000 0.834 58 D CB -0.065 40.689 40.800 -0.076 0.000 0.955 58 D HN 0.283 nan 8.370 nan 0.000 0.465 59 L N -0.408 120.775 121.223 -0.067 0.000 2.131 59 L HA -0.111 4.206 4.340 -0.039 0.000 0.210 59 L C 2.330 179.189 176.870 -0.020 0.000 1.092 59 L CA 0.809 55.618 54.840 -0.051 0.000 0.759 59 L CB -0.273 41.731 42.059 -0.092 0.000 0.903 59 L HN 0.104 nan 8.230 nan 0.000 0.435 60 M N -0.996 118.594 119.600 -0.017 0.000 2.561 60 M HA 0.142 4.599 4.480 -0.039 0.000 0.238 60 M C 1.281 177.601 176.300 0.033 0.000 1.131 60 M CA 0.694 56.004 55.300 0.016 0.000 1.046 60 M CB 0.213 32.830 32.600 0.028 0.000 1.532 60 M HN 0.382 nan 8.290 nan 0.000 0.497 61 G N 0.775 109.596 108.800 0.034 0.000 2.143 61 G HA2 -0.212 3.725 3.960 -0.039 0.000 0.248 61 G HA3 -0.212 3.725 3.960 -0.039 0.000 0.248 61 G C 0.362 175.338 174.900 0.127 0.000 0.991 61 G CA 0.043 45.187 45.100 0.074 0.000 0.689 61 G HN 0.490 nan 8.290 nan 0.000 0.522 62 Q N -0.867 118.955 119.800 0.036 0.000 2.157 62 Q HA 0.329 4.646 4.340 -0.039 0.000 0.229 62 Q C 2.074 177.932 176.000 -0.237 0.000 0.827 62 Q CA -0.246 55.483 55.803 -0.123 0.000 1.055 62 Q CB 0.360 29.030 28.738 -0.114 0.000 1.157 62 Q HN 0.529 nan 8.270 nan 0.000 0.482 63 L N 1.976 123.170 121.223 -0.049 0.000 2.131 63 L HA -0.169 4.148 4.340 -0.039 0.000 0.210 63 L C 2.368 179.236 176.870 -0.003 0.000 1.092 63 L CA 1.998 56.823 54.840 -0.025 0.000 0.759 63 L CB -0.511 41.566 42.059 0.030 0.000 0.903 63 L HN 0.384 nan 8.230 nan 0.000 0.435 64 H N -0.763 118.345 119.070 0.063 0.000 2.457 64 H HA -0.147 4.386 4.556 -0.039 0.000 0.297 64 H C 1.816 177.174 175.328 0.050 0.000 1.092 64 H CA 1.360 57.446 56.048 0.064 0.000 1.309 64 H CB -0.598 29.190 29.762 0.044 0.000 1.382 64 H HN 0.403 nan 8.280 nan 0.000 0.535 65 R N -0.208 120.036 120.500 -0.427 0.000 2.316 65 R HA 0.071 4.388 4.340 -0.039 0.000 0.202 65 R C 0.485 176.736 176.300 -0.080 0.000 1.029 65 R CA 0.199 56.166 56.100 -0.221 0.000 1.018 65 R CB 0.163 30.293 30.300 -0.284 0.000 0.888 65 R HN 0.218 nan 8.270 nan 0.000 0.471 66 M N 0.034 119.613 119.600 -0.034 0.000 2.369 66 M HA 0.130 4.587 4.480 -0.039 0.000 0.291 66 M C 0.117 176.450 176.300 0.054 0.000 1.178 66 M CA -0.887 54.424 55.300 0.018 0.000 0.996 66 M CB 0.442 33.073 32.600 0.051 0.000 1.472 66 M HN -0.208 nan 8.290 nan 0.000 0.496 67 N N 1.569 120.298 118.700 0.049 0.000 2.699 67 N HA 0.119 4.836 4.740 -0.039 0.000 0.232 67 N C 0.475 175.984 175.510 -0.002 0.000 1.027 67 N CA 0.067 53.127 53.050 0.017 0.000 0.920 67 N CB 0.699 39.182 38.487 -0.006 0.000 1.148 67 N HN 0.609 nan 8.380 nan 0.000 0.509 68 K N 2.399 122.747 120.400 -0.086 0.000 2.009 68 K HA -0.182 4.115 4.320 -0.039 0.000 0.210 68 K C 1.323 177.755 176.600 -0.281 0.000 1.049 68 K CA 1.471 57.514 56.287 -0.407 0.000 0.929 68 K CB 0.066 32.173 32.500 -0.656 0.000 0.714 68 K HN 0.558 nan 8.250 nan 0.000 0.440 69 E N 0.367 120.467 120.200 -0.167 0.000 2.118 69 E HA -0.258 4.069 4.350 -0.039 0.000 0.195 69 E C 1.955 178.526 176.600 -0.049 0.000 0.992 69 E CA 1.595 57.933 56.400 -0.103 0.000 0.804 69 E CB 0.032 29.692 29.700 -0.065 0.000 0.741 69 E HN 0.431 nan 8.360 nan 0.000 0.458 70 E N 0.074 120.257 120.200 -0.028 0.000 2.107 70 E HA -0.160 4.167 4.350 -0.039 0.000 0.191 70 E C 2.054 178.688 176.600 0.057 0.000 0.982 70 E CA 0.855 57.259 56.400 0.007 0.000 0.809 70 E CB -0.030 29.664 29.700 -0.009 0.000 0.756 70 E HN 0.339 nan 8.360 nan 0.000 0.459 71 I N 0.868 121.474 120.570 0.060 0.000 2.315 71 I HA -0.253 3.894 4.170 -0.039 0.000 0.248 71 I C 2.198 178.421 176.117 0.177 0.000 1.117 71 I CA 0.692 62.090 61.300 0.164 0.000 1.404 71 I CB -0.039 38.091 38.000 0.216 0.000 1.071 71 I HN 0.205 nan 8.210 nan 0.000 0.419 72 L N -0.468 120.790 121.223 0.058 0.000 2.056 72 L HA -0.171 4.146 4.340 -0.039 0.000 0.207 72 L C 2.565 179.459 176.870 0.039 0.000 1.078 72 L CA 0.897 55.753 54.840 0.027 0.000 0.749 72 L CB -0.663 41.364 42.059 -0.052 0.000 0.901 72 L HN 0.073 nan 8.230 nan 0.000 0.433 73 V N -0.202 119.742 119.914 0.051 0.000 2.343 73 V HA -0.310 3.786 4.120 -0.039 0.000 0.247 73 V C 2.279 178.427 176.094 0.090 0.000 1.051 73 V CA 1.925 64.256 62.300 0.052 0.000 1.036 73 V CB -0.614 31.239 31.823 0.050 0.000 0.654 73 V HN 0.365 nan 8.190 nan 0.000 0.451 74 F N 0.606 120.546 119.950 -0.016 0.000 2.134 74 F HA -0.162 4.342 4.527 -0.039 0.000 0.299 74 F C 2.084 177.874 175.800 -0.017 0.000 1.097 74 F CA 1.547 59.537 58.000 -0.016 0.000 1.264 74 F CB -0.297 38.697 39.000 -0.011 0.000 1.001 74 F HN 0.062 nan 8.300 nan 0.000 0.479 75 I N 0.490 120.980 120.570 -0.133 0.000 2.127 75 I HA -0.347 3.800 4.170 -0.039 0.000 0.241 75 I C 2.584 178.586 176.117 -0.193 0.000 1.075 75 I CA 1.858 63.025 61.300 -0.222 0.000 1.334 75 I CB -0.651 37.326 38.000 -0.038 0.000 1.040 75 I HN 0.119 nan 8.210 nan 0.000 0.405 76 K N 0.790 121.126 120.400 -0.108 0.000 2.074 76 K HA -0.197 4.100 4.320 -0.039 0.000 0.209 76 K C 2.095 178.618 176.600 -0.128 0.000 1.048 76 K CA 1.917 58.148 56.287 -0.093 0.000 0.926 76 K CB -0.021 32.449 32.500 -0.051 0.000 0.713 76 K HN 0.177 nan 8.250 nan 0.000 0.444 77 S N -0.332 115.279 115.700 -0.149 0.000 2.481 77 S HA -0.068 4.378 4.470 -0.039 0.000 0.231 77 S C 1.485 175.944 174.600 -0.235 0.000 0.996 77 S CA 0.732 58.836 58.200 -0.160 0.000 0.942 77 S CB 0.006 63.147 63.200 -0.100 0.000 0.768 77 S HN 0.422 nan 8.310 nan 0.000 0.520 78 C N 1.113 120.235 119.300 -0.297 0.000 2.791 78 C HA 0.274 4.711 4.460 -0.039 0.000 0.270 78 C C 1.035 175.963 174.990 -0.104 0.000 1.257 78 C CA -0.650 58.216 59.018 -0.253 0.000 1.699 78 C CB -1.172 26.321 27.740 -0.411 0.000 1.904 78 C HN 0.544 nan 8.230 nan 0.000 0.603 79 Q N 1.552 121.271 119.800 -0.135 0.000 2.307 79 Q HA 0.147 4.464 4.340 -0.039 0.000 0.259 79 Q C -0.119 175.815 176.000 -0.110 0.000 0.998 79 Q CA 0.225 55.982 55.803 -0.076 0.000 0.923 79 Q CB 0.397 29.085 28.738 -0.083 0.000 1.196 79 Q HN 0.641 nan 8.270 nan 0.000 0.416 80 H N 2.165 121.153 119.070 -0.136 0.000 2.505 80 H HA 0.083 4.616 4.556 -0.038 0.000 0.358 80 H C 1.055 176.329 175.328 -0.090 0.000 1.304 80 H CA 0.417 56.403 56.048 -0.104 0.000 1.393 80 H CB 1.137 30.836 29.762 -0.106 0.000 1.591 80 H HN 0.906 nan 8.280 nan 0.000 0.595 81 E N 0.367 120.595 120.200 0.045 0.000 2.204 81 E HA -0.129 4.198 4.350 -0.039 0.000 0.194 81 E C 2.143 178.757 176.600 0.022 0.000 0.989 81 E CA 1.316 57.725 56.400 0.015 0.000 0.824 81 E CB -1.225 28.484 29.700 0.015 0.000 0.756 81 E HN 0.722 nan 8.360 nan 0.000 0.477 82 C N -2.379 116.941 119.300 0.035 0.000 2.437 82 C HA 0.533 4.970 4.460 -0.039 0.000 0.283 82 C C 2.487 177.498 174.990 0.034 0.000 1.424 82 C CA 0.426 59.473 59.018 0.048 0.000 1.782 82 C CB -0.596 27.192 27.740 0.079 0.000 1.833 82 C HN 1.225 nan 8.230 nan 0.000 0.532 83 G N -0.181 108.586 108.800 -0.055 0.000 2.278 83 G HA2 0.070 4.007 3.960 -0.039 0.000 0.210 83 G HA3 0.070 4.007 3.960 -0.039 0.000 0.210 83 G C 0.473 175.223 174.900 -0.251 0.000 1.000 83 G CA 0.062 45.119 45.100 -0.073 0.000 0.635 83 G HN 1.172 nan 8.290 nan 0.000 0.495 84 G N -0.387 107.996 108.800 -0.694 0.000 2.569 84 G HA2 0.581 4.518 3.960 -0.039 0.000 0.249 84 G HA3 0.581 4.518 3.960 -0.039 0.000 0.249 84 G C -0.149 174.500 174.900 -0.420 0.000 1.216 84 G CA 0.429 44.846 45.100 -1.138 0.000 0.845 84 G HN 1.042 nan 8.290 nan 0.000 0.568 85 V N 0.911 120.670 119.914 -0.257 0.000 2.459 85 V HA 0.494 4.591 4.120 -0.039 0.000 0.295 85 V C 0.526 176.649 176.094 0.048 0.000 1.029 85 V CA -0.712 61.561 62.300 -0.044 0.000 0.874 85 V CB 1.348 33.154 31.823 -0.028 0.000 0.985 85 V HN 1.036 nan 8.190 nan 0.000 0.438 86 S N 3.454 119.200 115.700 0.078 0.000 2.669 86 S HA 0.625 5.071 4.470 -0.039 0.000 0.270 86 S C 1.238 175.792 174.600 -0.076 0.000 1.225 86 S CA 0.030 58.271 58.200 0.069 0.000 0.991 86 S CB 1.670 64.956 63.200 0.142 0.000 0.987 86 S HN 1.066 nan 8.310 nan 0.000 0.552 87 A N 0.423 123.017 122.820 -0.377 0.000 2.015 87 A HA 0.340 4.637 4.320 -0.039 0.000 0.219 87 A C 1.183 178.550 177.584 -0.362 0.000 1.163 87 A CA 1.087 52.699 52.037 -0.709 0.000 0.646 87 A CB -0.580 17.716 19.000 -1.173 0.000 0.806 87 A HN 0.938 nan 8.150 nan 0.000 0.448 88 S N -2.730 112.778 115.700 -0.319 0.000 2.636 88 S HA 0.485 4.932 4.470 -0.039 0.000 0.266 88 S C -1.234 173.336 174.600 -0.050 0.000 1.147 88 S CA -0.785 57.314 58.200 -0.169 0.000 0.815 88 S CB 0.306 63.276 63.200 -0.383 0.000 1.119 88 S HN 0.255 nan 8.310 nan 0.000 0.470 89 I N 2.537 123.147 120.570 0.067 0.000 2.556 89 I HA 0.383 4.530 4.170 -0.039 0.000 0.284 89 I C 1.613 177.850 176.117 0.198 0.000 1.114 89 I CA 1.315 62.664 61.300 0.083 0.000 1.418 89 I CB 0.483 38.534 38.000 0.085 0.000 1.394 89 I HN 1.081 nan 8.210 nan 0.000 0.552 90 G N 4.108 113.012 108.800 0.173 0.000 2.205 90 G HA2 -0.230 3.706 3.960 -0.039 0.000 0.261 90 G HA3 -0.230 3.706 3.960 -0.039 0.000 0.261 90 G C 0.368 175.398 174.900 0.216 0.000 0.980 90 G CA -0.253 44.957 45.100 0.183 0.000 0.632 90 G HN 0.714 nan 8.290 nan 0.000 0.533 91 H N 0.549 119.678 119.070 0.098 0.000 2.505 91 H HA 0.405 4.938 4.556 -0.039 0.000 0.358 91 H C -0.482 174.886 175.328 0.068 0.000 1.304 91 H CA -0.246 55.843 56.048 0.069 0.000 1.393 91 H CB 0.763 30.532 29.762 0.012 0.000 1.591 91 H HN 0.176 nan 8.280 nan 0.000 0.595 92 D N 1.830 122.304 120.400 0.125 0.000 2.225 92 D HA 0.181 4.797 4.640 -0.039 0.000 0.249 92 D C -2.112 174.143 176.300 -0.075 0.000 1.052 92 D CA -1.614 52.365 54.000 -0.035 0.000 0.909 92 D CB 0.999 41.856 40.800 0.095 0.000 1.186 92 D HN 0.243 nan 8.370 nan 0.000 0.431 93 P HA 0.116 nan 4.420 nan 0.000 0.269 93 P C -0.821 176.562 177.300 0.138 0.000 1.209 93 P CA 0.190 63.170 63.100 -0.200 0.000 0.776 93 P CB 0.685 32.103 31.700 -0.470 0.000 0.876 94 H N 0.392 119.534 119.070 0.120 0.000 3.046 94 H HA 0.271 4.803 4.556 -0.039 0.000 0.361 94 H C 0.945 176.331 175.328 0.096 0.000 1.235 94 H CA -0.700 55.433 56.048 0.142 0.000 1.146 94 H CB 1.012 30.865 29.762 0.151 0.000 1.859 94 H HN 0.114 nan 8.280 nan 0.000 0.548 95 L N 2.677 123.823 121.223 -0.127 0.000 2.079 95 L HA -0.193 4.124 4.340 -0.039 0.000 0.210 95 L C 1.918 178.819 176.870 0.052 0.000 1.081 95 L CA 1.247 56.078 54.840 -0.015 0.000 0.752 95 L CB -0.333 41.612 42.059 -0.191 0.000 0.896 95 L HN 0.682 nan 8.230 nan 0.000 0.433 96 L N -1.600 119.689 121.223 0.111 0.000 2.042 96 L HA -0.263 4.054 4.340 -0.039 0.000 0.210 96 L C 2.397 179.071 176.870 -0.327 0.000 1.076 96 L CA 1.527 56.255 54.840 -0.187 0.000 0.749 96 L CB -0.560 41.177 42.059 -0.537 0.000 0.893 96 L HN 0.235 nan 8.230 nan 0.000 0.432 97 Y N -1.327 119.070 120.300 0.162 0.000 2.490 97 Y HA -0.042 4.485 4.550 -0.038 0.000 0.285 97 Y C 2.712 178.629 175.900 0.029 0.000 1.117 97 Y CA 0.626 58.766 58.100 0.067 0.000 1.262 97 Y CB -1.234 37.252 38.460 0.043 0.000 1.043 97 Y HN 0.051 nan 8.280 nan 0.000 0.553 98 T N 1.001 115.621 114.554 0.110 0.000 2.746 98 T HA -0.173 4.154 4.350 -0.039 0.000 0.267 98 T C 1.991 176.702 174.700 0.018 0.000 1.039 98 T CA 1.377 63.510 62.100 0.053 0.000 1.142 98 T CB -0.585 68.331 68.868 0.080 0.000 0.866 98 T HN 0.186 nan 8.240 nan 0.000 0.444 99 L N 1.509 122.735 121.223 0.004 0.000 1.970 99 L HA -0.087 4.230 4.340 -0.039 0.000 0.212 99 L C 2.481 179.300 176.870 -0.085 0.000 1.071 99 L CA 1.868 56.686 54.840 -0.036 0.000 0.751 99 L CB -1.186 40.863 42.059 -0.017 0.000 0.889 99 L HN 0.108 nan 8.230 nan 0.000 0.432 100 S N -0.078 115.577 115.700 -0.076 0.000 2.374 100 S HA -0.219 4.228 4.470 -0.039 0.000 0.227 100 S C 2.085 176.650 174.600 -0.059 0.000 1.037 100 S CA 1.271 59.384 58.200 -0.145 0.000 1.024 100 S CB -0.769 62.449 63.200 0.030 0.000 0.861 100 S HN 0.714 nan 8.310 nan 0.000 0.456 101 A N 0.945 123.768 122.820 0.006 0.000 1.883 101 A HA -0.070 4.226 4.320 -0.039 0.000 0.217 101 A C 2.340 179.920 177.584 -0.007 0.000 1.186 101 A CA 1.687 53.732 52.037 0.013 0.000 0.624 101 A CB -0.870 18.129 19.000 -0.001 0.000 0.822 101 A HN 0.364 nan 8.150 nan 0.000 0.444 102 V N -0.212 119.684 119.914 -0.030 0.000 2.548 102 V HA -0.265 3.831 4.120 -0.039 0.000 0.249 102 V C 2.582 178.646 176.094 -0.049 0.000 1.055 102 V CA 2.049 64.326 62.300 -0.037 0.000 1.065 102 V CB -0.842 30.958 31.823 -0.039 0.000 0.681 102 V HN 0.629 nan 8.190 nan 0.000 0.462 103 Q N -0.313 119.436 119.800 -0.084 0.000 2.084 103 Q HA -0.173 4.144 4.340 -0.039 0.000 0.202 103 Q C 2.261 178.262 176.000 0.000 0.000 0.978 103 Q CA 1.877 57.632 55.803 -0.081 0.000 0.844 103 Q CB -0.249 28.317 28.738 -0.287 0.000 0.898 103 Q HN 0.573 nan 8.270 nan 0.000 0.426 104 I N 0.592 121.179 120.570 0.030 0.000 2.163 104 I HA -0.314 3.833 4.170 -0.039 0.000 0.243 104 I C 2.122 178.255 176.117 0.026 0.000 1.085 104 I CA 1.211 62.532 61.300 0.035 0.000 1.347 104 I CB -0.299 37.760 38.000 0.098 0.000 1.044 104 I HN 0.202 nan 8.210 nan 0.000 0.408 105 L N -0.133 121.122 121.223 0.053 0.000 2.131 105 L HA -0.180 4.136 4.340 -0.039 0.000 0.210 105 L C 2.572 179.459 176.870 0.028 0.000 1.092 105 L CA 1.295 56.170 54.840 0.059 0.000 0.759 105 L CB -1.052 41.005 42.059 -0.003 0.000 0.903 105 L HN 0.283 nan 8.230 nan 0.000 0.435 106 T N 0.360 114.909 114.554 -0.009 0.000 2.708 106 T HA -0.140 4.187 4.350 -0.039 0.000 0.266 106 T C 2.015 176.705 174.700 -0.018 0.000 1.037 106 T CA 1.109 63.194 62.100 -0.025 0.000 1.146 106 T CB -0.249 68.581 68.868 -0.064 0.000 0.865 106 T HN 0.193 nan 8.240 nan 0.000 0.435 107 L N -0.384 120.810 121.223 -0.049 0.000 2.081 107 L HA -0.143 4.174 4.340 -0.039 0.000 0.212 107 L C 1.989 178.820 176.870 -0.064 0.000 1.080 107 L CA 1.454 56.230 54.840 -0.107 0.000 0.754 107 L CB -0.454 41.458 42.059 -0.245 0.000 0.893 107 L HN 0.303 nan 8.230 nan 0.000 0.433 108 Y N -0.992 119.315 120.300 0.010 0.000 2.461 108 Y HA 0.017 4.544 4.550 -0.038 0.000 0.277 108 Y C 0.711 176.611 175.900 0.001 0.000 1.182 108 Y CA -0.718 57.386 58.100 0.007 0.000 1.276 108 Y CB -0.632 37.829 38.460 0.001 0.000 1.087 108 Y HN 0.150 nan 8.280 nan 0.000 0.519 109 D N 0.246 120.726 120.400 0.134 0.000 2.692 109 D HA -0.204 4.413 4.640 -0.039 0.000 0.233 109 D C -0.231 176.109 176.300 0.067 0.000 1.172 109 D CA 0.954 55.006 54.000 0.086 0.000 0.636 109 D CB -0.970 39.886 40.800 0.093 0.000 1.028 109 D HN 0.183 nan 8.370 nan 0.000 0.419 110 S N 0.126 115.812 115.700 -0.024 0.000 2.751 110 S HA 0.205 4.652 4.470 -0.039 0.000 0.247 110 S C 1.655 175.984 174.600 -0.452 0.000 1.103 110 S CA -0.716 57.300 58.200 -0.307 0.000 1.090 110 S CB 0.364 63.458 63.200 -0.177 0.000 0.928 110 S HN 0.270 nan 8.310 nan 0.000 0.502 111 I N 2.846 123.266 120.570 -0.251 0.000 2.361 111 I HA -0.174 3.972 4.170 -0.039 0.000 0.251 111 I C 2.497 178.517 176.117 -0.161 0.000 1.133 111 I CA 1.544 62.755 61.300 -0.147 0.000 1.413 111 I CB -0.931 37.043 38.000 -0.042 0.000 1.073 111 I HN 0.611 nan 8.210 nan 0.000 0.424 112 H N -0.498 118.577 119.070 0.007 0.000 2.560 112 H HA 0.014 4.547 4.556 -0.038 0.000 0.283 112 H C 2.062 177.389 175.328 -0.002 0.000 1.028 112 H CA 0.692 56.740 56.048 0.001 0.000 1.221 112 H CB -0.826 28.936 29.762 -0.000 0.000 1.363 112 H HN 0.163 nan 8.280 nan 0.000 0.594 113 V N 2.147 121.918 119.914 -0.239 0.000 2.626 113 V HA -0.111 3.985 4.120 -0.039 0.000 0.252 113 V C 1.723 177.794 176.094 -0.039 0.000 1.067 113 V CA 1.520 63.766 62.300 -0.090 0.000 1.081 113 V CB -0.422 31.319 31.823 -0.137 0.000 0.686 113 V HN 0.475 nan 8.190 nan 0.000 0.468 114 I N -2.880 117.662 120.570 -0.046 0.000 3.100 114 I HA 0.439 4.586 4.170 -0.039 0.000 0.312 114 I C -0.032 176.079 176.117 -0.010 0.000 1.063 114 I CA -0.900 60.381 61.300 -0.031 0.000 1.031 114 I CB 1.610 39.585 38.000 -0.042 0.000 1.243 114 I HN -0.084 nan 8.210 nan 0.000 0.483 115 N N 1.545 120.238 118.700 -0.011 0.000 2.482 115 N HA 0.252 4.969 4.740 -0.039 0.000 0.242 115 N C 0.633 176.145 175.510 0.003 0.000 1.100 115 N CA -0.391 52.659 53.050 0.000 0.000 0.946 115 N CB 1.146 39.631 38.487 -0.003 0.000 1.227 115 N HN 0.553 nan 8.380 nan 0.000 0.508 116 V N 3.020 122.939 119.914 0.009 0.000 2.358 116 V HA -0.207 3.890 4.120 -0.039 0.000 0.246 116 V C 1.463 177.567 176.094 0.016 0.000 1.047 116 V CA 1.513 63.819 62.300 0.010 0.000 1.035 116 V CB -0.374 31.456 31.823 0.012 0.000 0.658 116 V HN 0.699 nan 8.190 nan 0.000 0.452 117 D N 0.107 120.518 120.400 0.017 0.000 2.123 117 D HA -0.168 4.449 4.640 -0.039 0.000 0.196 117 D C 2.260 178.577 176.300 0.028 0.000 0.992 117 D CA 1.306 55.318 54.000 0.020 0.000 0.833 117 D CB -0.175 40.635 40.800 0.016 0.000 0.954 117 D HN 0.418 nan 8.370 nan 0.000 0.455 118 K N 0.085 120.500 120.400 0.026 0.000 2.155 118 K HA -0.008 4.289 4.320 -0.039 0.000 0.203 118 K C 2.135 178.772 176.600 0.061 0.000 1.052 118 K CA 0.203 56.513 56.287 0.037 0.000 0.948 118 K CB 0.146 32.657 32.500 0.019 0.000 0.728 118 K HN -0.022 nan 8.250 nan 0.000 0.448 119 V N 1.068 121.009 119.914 0.045 0.000 2.295 119 V HA -0.248 3.849 4.120 -0.039 0.000 0.246 119 V C 2.248 178.405 176.094 0.106 0.000 1.049 119 V CA 1.575 63.917 62.300 0.070 0.000 1.024 119 V CB -0.325 31.517 31.823 0.031 0.000 0.648 119 V HN 0.068 nan 8.190 nan 0.000 0.447 120 V N 0.411 120.363 119.914 0.063 0.000 2.282 120 V HA -0.313 3.784 4.120 -0.039 0.000 0.249 120 V C 2.708 178.841 176.094 0.065 0.000 1.057 120 V CA 2.218 64.550 62.300 0.053 0.000 1.032 120 V CB -1.274 30.568 31.823 0.032 0.000 0.645 120 V HN 0.577 nan 8.190 nan 0.000 0.447 121 A N -1.113 121.749 122.820 0.070 0.000 1.933 121 A HA -0.264 4.033 4.320 -0.039 0.000 0.218 121 A C 2.157 179.797 177.584 0.093 0.000 1.175 121 A CA 2.071 54.147 52.037 0.065 0.000 0.628 121 A CB -0.740 18.294 19.000 0.056 0.000 0.814 121 A HN 0.657 nan 8.150 nan 0.000 0.444 122 Y N 0.757 121.054 120.300 -0.005 0.000 2.145 122 Y HA -0.182 4.345 4.550 -0.039 0.000 0.286 122 Y C 2.338 178.237 175.900 -0.001 0.000 1.145 122 Y CA 1.971 60.063 58.100 -0.014 0.000 1.148 122 Y CB -0.429 38.019 38.460 -0.019 0.000 0.981 122 Y HN 0.067 nan 8.280 nan 0.000 0.507 123 V N 0.814 120.739 119.914 0.019 0.000 2.255 123 V HA -0.374 3.723 4.120 -0.039 0.000 0.247 123 V C 2.410 178.531 176.094 0.044 0.000 1.051 123 V CA 2.357 64.631 62.300 -0.044 0.000 1.018 123 V CB -1.013 30.811 31.823 0.002 0.000 0.641 123 V HN 0.472 nan 8.190 nan 0.000 0.445 124 Q N 0.437 120.270 119.800 0.055 0.000 2.152 124 Q HA -0.258 4.059 4.340 -0.039 0.000 0.206 124 Q C 2.362 178.351 176.000 -0.018 0.000 0.985 124 Q CA 2.230 58.068 55.803 0.059 0.000 0.863 124 Q CB -0.191 28.566 28.738 0.032 0.000 0.904 124 Q HN 0.814 nan 8.270 nan 0.000 0.422 125 S N -0.629 115.026 115.700 -0.074 0.000 2.453 125 S HA -0.051 4.396 4.470 -0.039 0.000 0.231 125 S C 1.663 176.155 174.600 -0.181 0.000 1.005 125 S CA 0.570 58.695 58.200 -0.125 0.000 0.949 125 S CB -0.162 62.963 63.200 -0.125 0.000 0.774 125 S HN 0.448 nan 8.310 nan 0.000 0.510 126 L N 0.573 121.678 121.223 -0.198 0.000 2.591 126 L HA 0.261 4.578 4.340 -0.039 0.000 0.228 126 L C 1.374 178.112 176.870 -0.221 0.000 1.133 126 L CA 0.022 54.747 54.840 -0.192 0.000 0.880 126 L CB -0.268 41.664 42.059 -0.212 0.000 1.033 126 L HN 0.391 nan 8.230 nan 0.000 0.450 127 Q N 1.431 121.006 119.800 -0.375 0.000 2.332 127 Q HA 0.114 4.431 4.340 -0.039 0.000 0.263 127 Q C -0.393 175.321 176.000 -0.477 0.000 0.979 127 Q CA -0.001 55.313 55.803 -0.815 0.000 0.885 127 Q CB 0.859 29.071 28.738 -0.876 0.000 1.218 127 Q HN 0.008 nan 8.270 nan 0.000 0.405 128 K N 2.286 122.392 120.400 -0.490 0.000 2.177 128 K HA 0.189 4.486 4.320 -0.039 0.000 0.238 128 K C 0.978 177.421 176.600 -0.262 0.000 1.015 128 K CA 0.394 56.493 56.287 -0.314 0.000 0.922 128 K CB 0.472 32.800 32.500 -0.287 0.000 1.127 128 K HN 0.749 nan 8.250 nan 0.000 0.469 129 E N 0.977 121.073 120.200 -0.174 0.000 2.153 129 E HA -0.186 4.140 4.350 -0.039 0.000 0.194 129 E C 1.017 177.555 176.600 -0.103 0.000 0.988 129 E CA 1.990 58.318 56.400 -0.119 0.000 0.811 129 E CB -0.794 28.859 29.700 -0.079 0.000 0.746 129 E HN 0.673 nan 8.360 nan 0.000 0.466 130 D N -2.074 118.258 120.400 -0.114 0.000 2.363 130 D HA 0.236 4.853 4.640 -0.039 0.000 0.226 130 D C 1.471 177.731 176.300 -0.066 0.000 1.020 130 D CA 1.110 55.078 54.000 -0.054 0.000 0.892 130 D CB 0.045 40.850 40.800 0.009 0.000 0.900 130 D HN 0.823 nan 8.370 nan 0.000 0.531 131 G N -0.088 108.596 108.800 -0.194 0.000 2.232 131 G HA2 -0.270 3.667 3.960 -0.039 0.000 0.226 131 G HA3 -0.270 3.667 3.960 -0.039 0.000 0.226 131 G C 0.464 175.124 174.900 -0.401 0.000 0.996 131 G CA 0.286 45.276 45.100 -0.183 0.000 0.626 131 G HN 0.826 nan 8.290 nan 0.000 0.509 132 S N -0.028 115.234 115.700 -0.729 0.000 2.589 132 S HA 0.694 5.141 4.470 -0.039 0.000 0.265 132 S C -0.202 173.970 174.600 -0.714 0.000 1.342 132 S CA -0.162 57.418 58.200 -1.034 0.000 1.005 132 S CB 0.955 63.112 63.200 -1.739 0.000 0.909 132 S HN 0.547 nan 8.310 nan 0.000 0.555 133 F N 0.367 120.162 119.950 -0.259 0.000 2.482 133 F HA 0.654 5.157 4.527 -0.039 0.000 0.331 133 F C 0.708 176.512 175.800 0.006 0.000 1.115 133 F CA -0.683 57.259 58.000 -0.095 0.000 0.955 133 F CB 1.543 40.544 39.000 0.002 0.000 1.136 133 F HN 0.902 nan 8.300 nan 0.000 0.452 134 A N 1.622 124.483 122.820 0.069 0.000 2.322 134 A HA 0.516 4.813 4.320 -0.039 0.000 0.269 134 A C 1.361 178.848 177.584 -0.162 0.000 1.094 134 A CA 0.138 52.200 52.037 0.041 0.000 0.807 134 A CB 0.277 19.239 19.000 -0.063 0.000 1.047 134 A HN 1.011 nan 8.150 nan 0.000 0.487 135 G N 0.211 108.714 108.800 -0.496 0.000 2.448 135 G HA2 0.251 4.187 3.960 -0.039 0.000 0.218 135 G HA3 0.251 4.187 3.960 -0.039 0.000 0.218 135 G C 0.291 174.532 174.900 -1.098 0.000 1.135 135 G CA 1.383 45.631 45.100 -1.420 0.000 0.784 135 G HN 1.049 nan 8.290 nan 0.000 0.543 136 D N -2.047 118.043 120.400 -0.517 0.000 2.865 136 D HA 0.002 4.619 4.640 -0.039 0.000 0.343 136 D C 1.300 177.498 176.300 -0.170 0.000 1.372 136 D CA -0.309 53.535 54.000 -0.260 0.000 0.862 136 D CB -0.279 40.481 40.800 -0.066 0.000 1.425 136 D HN 0.195 nan 8.370 nan 0.000 0.501 137 I N -3.027 117.424 120.570 -0.198 0.000 2.850 137 I HA 0.110 4.257 4.170 -0.039 0.000 0.266 137 I C 0.693 176.544 176.117 -0.443 0.000 1.257 137 I CA 0.411 61.485 61.300 -0.376 0.000 1.465 137 I CB -0.494 37.181 38.000 -0.541 0.000 1.091 137 I HN 0.235 nan 8.210 nan 0.000 0.467 138 W N 1.853 123.143 121.300 -0.017 0.000 3.256 138 W HA 0.413 5.049 4.660 -0.039 0.000 0.269 138 W C 1.820 178.343 176.519 0.007 0.000 1.310 138 W CA 0.546 57.894 57.345 0.004 0.000 1.673 138 W CB 0.284 29.761 29.460 0.029 0.000 1.115 138 W HN 0.365 nan 8.180 nan 0.000 0.686 139 G N 0.686 109.565 108.800 0.132 0.000 2.157 139 G HA2 -0.322 3.615 3.960 -0.039 0.000 0.239 139 G HA3 -0.322 3.615 3.960 -0.039 0.000 0.239 139 G C 0.068 175.044 174.900 0.128 0.000 0.982 139 G CA -0.122 45.029 45.100 0.085 0.000 0.650 139 G HN 0.318 nan 8.290 nan 0.000 0.527 140 E N 0.777 121.094 120.200 0.195 0.000 2.366 140 E HA 0.360 4.687 4.350 -0.039 0.000 0.266 140 E C 0.266 177.070 176.600 0.340 0.000 1.015 140 E CA -0.450 56.110 56.400 0.267 0.000 0.906 140 E CB 0.193 30.117 29.700 0.373 0.000 0.979 140 E HN 0.181 nan 8.360 nan 0.000 0.443 141 I N 4.676 125.394 120.570 0.246 0.000 2.354 141 I HA 0.341 4.488 4.170 -0.039 0.000 0.292 141 I C -0.139 176.065 176.117 0.144 0.000 0.989 141 I CA -0.187 61.234 61.300 0.203 0.000 1.188 141 I CB 1.262 39.308 38.000 0.076 0.000 1.342 141 I HN 0.624 nan 8.210 nan 0.000 0.457 142 D N 3.299 123.719 120.400 0.033 0.000 2.886 142 D HA 0.084 4.701 4.640 -0.039 0.000 0.216 142 D C 0.795 176.987 176.300 -0.181 0.000 1.256 142 D CA -0.197 53.664 54.000 -0.230 0.000 0.844 142 D CB 2.238 42.581 40.800 -0.761 0.000 1.669 142 D HN 0.623 nan 8.370 nan 0.000 0.513 143 T N 0.741 115.262 114.554 -0.055 0.000 2.946 143 T HA -0.117 4.210 4.350 -0.039 0.000 0.271 143 T C 1.669 176.307 174.700 -0.102 0.000 1.104 143 T CA 0.813 62.889 62.100 -0.039 0.000 1.114 143 T CB -0.002 68.800 68.868 -0.109 0.000 0.867 143 T HN 0.361 nan 8.240 nan 0.000 0.513 144 R N 0.213 120.565 120.500 -0.248 0.000 2.105 144 R HA -0.009 4.307 4.340 -0.039 0.000 0.239 144 R C 2.084 178.453 176.300 0.114 0.000 1.135 144 R CA 1.919 57.939 56.100 -0.133 0.000 0.967 144 R CB -0.504 29.633 30.300 -0.272 0.000 0.861 144 R HN 0.574 nan 8.270 nan 0.000 0.442 145 F N -0.506 119.525 119.950 0.134 0.000 2.367 145 F HA -0.030 4.475 4.527 -0.037 0.000 0.298 145 F C 2.503 178.290 175.800 -0.021 0.000 1.094 145 F CA -0.032 58.017 58.000 0.082 0.000 1.409 145 F CB -0.041 39.016 39.000 0.096 0.000 1.064 145 F HN -0.057 nan 8.300 nan 0.000 0.528 146 S N 0.827 116.646 115.700 0.198 0.000 2.370 146 S HA -0.215 4.231 4.470 -0.039 0.000 0.226 146 S C 1.756 176.444 174.600 0.146 0.000 1.033 146 S CA 1.371 59.639 58.200 0.113 0.000 1.011 146 S CB -0.605 62.631 63.200 0.060 0.000 0.852 146 S HN 0.413 nan 8.310 nan 0.000 0.457 147 F N 1.836 121.826 119.950 0.067 0.000 2.113 147 F HA -0.159 4.346 4.527 -0.037 0.000 0.297 147 F C 2.418 178.229 175.800 0.018 0.000 1.103 147 F CA 0.840 58.876 58.000 0.060 0.000 1.248 147 F CB -0.807 38.180 39.000 -0.021 0.000 0.999 147 F HN 0.191 nan 8.300 nan 0.000 0.475 148 C N 0.776 120.071 119.300 -0.009 0.000 2.413 148 C HA -0.159 4.278 4.460 -0.039 0.000 0.276 148 C C 3.173 178.009 174.990 -0.256 0.000 1.248 148 C CA 1.238 60.188 59.018 -0.114 0.000 1.742 148 C CB -1.895 25.916 27.740 0.118 0.000 2.017 148 C HN 0.665 nan 8.230 nan 0.000 0.481 149 A N 0.881 123.491 122.820 -0.349 0.000 1.858 149 A HA -0.106 4.191 4.320 -0.039 0.000 0.216 149 A C 2.336 179.693 177.584 -0.378 0.000 1.190 149 A CA 2.498 54.228 52.037 -0.512 0.000 0.617 149 A CB -0.945 17.301 19.000 -1.257 0.000 0.827 149 A HN 0.653 nan 8.150 nan 0.000 0.443 150 V N -2.527 117.175 119.914 -0.354 0.000 2.453 150 V HA 0.051 4.148 4.120 -0.039 0.000 0.247 150 V C 2.513 178.454 176.094 -0.255 0.000 1.048 150 V CA 1.685 63.823 62.300 -0.270 0.000 1.049 150 V CB -1.371 30.269 31.823 -0.305 0.000 0.672 150 V HN 0.513 nan 8.190 nan 0.000 0.457 151 A N 0.832 123.400 122.820 -0.419 0.000 1.933 151 A HA -0.140 4.157 4.320 -0.039 0.000 0.218 151 A C 2.344 179.899 177.584 -0.050 0.000 1.175 151 A CA 2.597 54.476 52.037 -0.263 0.000 0.628 151 A CB -1.321 17.231 19.000 -0.748 0.000 0.814 151 A HN 0.566 nan 8.150 nan 0.000 0.444 152 T N 0.610 115.081 114.554 -0.139 0.000 2.674 152 T HA -0.109 4.218 4.350 -0.039 0.000 0.265 152 T C 1.828 176.494 174.700 -0.057 0.000 1.039 152 T CA 1.591 63.643 62.100 -0.079 0.000 1.150 152 T CB -0.424 68.397 68.868 -0.078 0.000 0.864 152 T HN 0.380 nan 8.240 nan 0.000 0.427 153 L N 0.783 121.962 121.223 -0.074 0.000 2.046 153 L HA -0.073 4.244 4.340 -0.039 0.000 0.208 153 L C 3.077 179.928 176.870 -0.031 0.000 1.077 153 L CA 1.166 55.977 54.840 -0.047 0.000 0.747 153 L CB -0.747 41.281 42.059 -0.051 0.000 0.896 153 L HN 0.239 nan 8.230 nan 0.000 0.432 154 A N 0.282 123.094 122.820 -0.013 0.000 1.908 154 A HA -0.181 4.116 4.320 -0.039 0.000 0.218 154 A C 2.252 179.812 177.584 -0.039 0.000 1.181 154 A CA 1.541 53.590 52.037 0.020 0.000 0.627 154 A CB -0.735 18.361 19.000 0.161 0.000 0.818 154 A HN 0.382 nan 8.150 nan 0.000 0.445 155 L N -0.841 120.338 121.223 -0.073 0.000 2.201 155 L HA -0.076 4.241 4.340 -0.039 0.000 0.212 155 L C 1.934 178.748 176.870 -0.093 0.000 1.105 155 L CA 0.663 55.409 54.840 -0.157 0.000 0.775 155 L CB -0.311 41.651 42.059 -0.162 0.000 0.913 155 L HN 0.363 nan 8.230 nan 0.000 0.440 156 L N -0.668 120.522 121.223 -0.055 0.000 2.591 156 L HA 0.196 4.513 4.340 -0.039 0.000 0.228 156 L C 1.380 178.236 176.870 -0.024 0.000 1.133 156 L CA 0.430 55.250 54.840 -0.034 0.000 0.880 156 L CB -0.363 41.683 42.059 -0.022 0.000 1.033 156 L HN 0.413 nan 8.230 nan 0.000 0.450 157 G N 0.695 109.479 108.800 -0.028 0.000 2.147 157 G HA2 -0.251 3.686 3.960 -0.039 0.000 0.244 157 G HA3 -0.251 3.686 3.960 -0.039 0.000 0.244 157 G C 0.521 175.415 174.900 -0.010 0.000 1.005 157 G CA 0.024 45.113 45.100 -0.018 0.000 0.713 157 G HN 0.259 nan 8.290 nan 0.000 0.515 158 K N -0.132 120.262 120.400 -0.011 0.000 2.792 158 K HA 0.366 4.663 4.320 -0.039 0.000 0.207 158 K C 1.791 178.389 176.600 -0.004 0.000 1.103 158 K CA -0.582 55.702 56.287 -0.004 0.000 1.048 158 K CB 0.129 32.629 32.500 -0.000 0.000 0.777 158 K HN 0.401 nan 8.250 nan 0.000 0.468 159 L N 1.776 122.993 121.223 -0.011 0.000 2.187 159 L HA -0.194 4.122 4.340 -0.039 0.000 0.213 159 L C 1.599 178.471 176.870 0.003 0.000 1.100 159 L CA 1.846 56.677 54.840 -0.015 0.000 0.765 159 L CB -0.042 42.000 42.059 -0.029 0.000 0.904 159 L HN 0.314 nan 8.230 nan 0.000 0.437 160 D N -0.268 120.136 120.400 0.006 0.000 2.378 160 D HA -0.156 4.461 4.640 -0.039 0.000 0.222 160 D C 1.659 177.972 176.300 0.022 0.000 0.980 160 D CA 0.957 54.965 54.000 0.013 0.000 0.907 160 D CB 0.079 40.885 40.800 0.010 0.000 0.899 160 D HN 0.276 nan 8.370 nan 0.000 0.527 161 A N 0.372 123.207 122.820 0.025 0.000 2.168 161 A HA 0.223 4.519 4.320 -0.039 0.000 0.215 161 A C 1.353 178.967 177.584 0.051 0.000 1.152 161 A CA 0.385 52.441 52.037 0.032 0.000 0.716 161 A CB -0.586 18.432 19.000 0.030 0.000 0.794 161 A HN 0.505 nan 8.150 nan 0.000 0.465 162 I N -4.905 115.709 120.570 0.074 0.000 3.133 162 I HA 0.439 4.586 4.170 -0.039 0.000 0.311 162 I C -0.111 176.059 176.117 0.088 0.000 1.072 162 I CA -1.295 60.075 61.300 0.117 0.000 1.015 162 I CB 0.880 39.039 38.000 0.264 0.000 1.233 162 I HN -0.117 nan 8.210 nan 0.000 0.473 163 N N 1.920 120.665 118.700 0.075 0.000 2.508 163 N HA 0.169 4.885 4.740 -0.039 0.000 0.253 163 N C 0.577 176.148 175.510 0.102 0.000 1.145 163 N CA -0.005 53.077 53.050 0.054 0.000 0.973 163 N CB 0.984 39.476 38.487 0.008 0.000 1.305 163 N HN 0.637 nan 8.380 nan 0.000 0.506 164 V N 3.051 123.024 119.914 0.100 0.000 2.379 164 V HA -0.158 3.939 4.120 -0.039 0.000 0.245 164 V C 2.167 178.348 176.094 0.144 0.000 1.044 164 V CA 1.408 63.782 62.300 0.124 0.000 1.036 164 V CB -0.521 31.338 31.823 0.061 0.000 0.664 164 V HN 0.572 nan 8.190 nan 0.000 0.453 165 E N 0.526 120.787 120.200 0.102 0.000 2.085 165 E HA -0.213 4.114 4.350 -0.039 0.000 0.194 165 E C 2.254 178.923 176.600 0.116 0.000 0.994 165 E CA 1.287 57.748 56.400 0.102 0.000 0.801 165 E CB -0.112 29.630 29.700 0.069 0.000 0.743 165 E HN 0.320 nan 8.360 nan 0.000 0.453 166 K N -0.156 120.300 120.400 0.094 0.000 2.097 166 K HA -0.064 4.233 4.320 -0.039 0.000 0.206 166 K C 2.039 178.723 176.600 0.140 0.000 1.049 166 K CA 1.051 57.389 56.287 0.085 0.000 0.933 166 K CB -0.362 32.154 32.500 0.027 0.000 0.717 166 K HN 0.225 nan 8.250 nan 0.000 0.442 167 A N 1.371 124.314 122.820 0.206 0.000 1.898 167 A HA -0.117 4.180 4.320 -0.039 0.000 0.216 167 A C 2.249 180.057 177.584 0.374 0.000 1.181 167 A CA 1.108 53.350 52.037 0.342 0.000 0.620 167 A CB -0.519 18.825 19.000 0.572 0.000 0.819 167 A HN 0.185 nan 8.150 nan 0.000 0.442 168 I N -0.426 120.395 120.570 0.418 0.000 2.163 168 I HA -0.301 3.845 4.170 -0.039 0.000 0.243 168 I C 2.577 178.793 176.117 0.166 0.000 1.085 168 I CA 1.957 63.471 61.300 0.356 0.000 1.347 168 I CB -0.358 37.807 38.000 0.276 0.000 1.044 168 I HN 0.549 nan 8.210 nan 0.000 0.408 169 E N 0.847 121.131 120.200 0.141 0.000 2.118 169 E HA -0.286 4.041 4.350 -0.039 0.000 0.195 169 E C 2.218 178.860 176.600 0.071 0.000 0.992 169 E CA 1.410 57.864 56.400 0.090 0.000 0.804 169 E CB -0.155 29.598 29.700 0.088 0.000 0.741 169 E HN 0.425 nan 8.360 nan 0.000 0.458 170 F N 0.764 120.701 119.950 -0.023 0.000 2.102 170 F HA -0.189 4.316 4.527 -0.037 0.000 0.298 170 F C 2.086 177.831 175.800 -0.092 0.000 1.105 170 F CA 1.337 59.304 58.000 -0.055 0.000 1.239 170 F CB -0.409 38.552 39.000 -0.065 0.000 0.991 170 F HN -0.116 nan 8.300 nan 0.000 0.474 171 V N 0.827 120.632 119.914 -0.181 0.000 2.343 171 V HA -0.301 3.796 4.120 -0.039 0.000 0.247 171 V C 2.441 178.446 176.094 -0.148 0.000 1.051 171 V CA 1.965 64.057 62.300 -0.347 0.000 1.036 171 V CB -0.670 30.737 31.823 -0.693 0.000 0.654 171 V HN 0.376 nan 8.190 nan 0.000 0.451 172 L N 0.741 121.931 121.223 -0.055 0.000 2.141 172 L HA -0.112 4.205 4.340 -0.039 0.000 0.209 172 L C 2.619 179.439 176.870 -0.082 0.000 1.094 172 L CA 1.556 56.410 54.840 0.022 0.000 0.763 172 L CB -0.768 41.307 42.059 0.027 0.000 0.908 172 L HN 0.548 nan 8.230 nan 0.000 0.437 173 S N -1.265 114.334 115.700 -0.168 0.000 2.500 173 S HA -0.162 4.285 4.470 -0.039 0.000 0.239 173 S C 1.622 176.064 174.600 -0.264 0.000 0.989 173 S CA 0.850 58.922 58.200 -0.213 0.000 0.951 173 S CB -0.807 62.254 63.200 -0.232 0.000 0.759 173 S HN 0.479 nan 8.310 nan 0.000 0.523 174 C N 1.260 120.392 119.300 -0.281 0.000 2.754 174 C HA 0.482 4.919 4.460 -0.039 0.000 0.276 174 C C 0.892 175.767 174.990 -0.193 0.000 1.264 174 C CA -0.804 58.080 59.018 -0.223 0.000 1.700 174 C CB -1.824 25.773 27.740 -0.238 0.000 1.885 174 C HN 0.692 nan 8.230 nan 0.000 0.607 175 M N 2.278 121.695 119.600 -0.305 0.000 2.233 175 M HA 0.235 4.691 4.480 -0.039 0.000 0.350 175 M C -0.432 175.611 176.300 -0.428 0.000 1.176 175 M CA 0.926 55.826 55.300 -0.667 0.000 1.150 175 M CB 0.340 32.556 32.600 -0.640 0.000 1.530 175 M HN 0.282 nan 8.290 nan 0.000 0.459 176 N N 2.483 120.891 118.700 -0.487 0.000 2.619 176 N HA 0.303 5.020 4.740 -0.039 0.000 0.294 176 N C 0.205 175.557 175.510 -0.262 0.000 1.279 176 N CA -0.464 52.414 53.050 -0.287 0.000 0.867 176 N CB 0.640 38.946 38.487 -0.301 0.000 1.329 176 N HN 0.751 nan 8.380 nan 0.000 0.557 177 F N 0.640 120.486 119.950 -0.173 0.000 2.202 177 F HA -0.089 4.410 4.527 -0.047 0.000 0.301 177 F C 1.158 176.906 175.800 -0.087 0.000 1.082 177 F CA 1.150 59.086 58.000 -0.106 0.000 1.313 177 F CB -0.390 38.572 39.000 -0.062 0.000 1.024 177 F HN 0.357 nan 8.300 nan 0.000 0.495 178 D N -0.923 118.783 120.400 -1.157 0.000 2.340 178 D HA 0.233 4.850 4.640 -0.039 0.000 0.220 178 D C 1.895 177.890 176.300 -0.510 0.000 1.039 178 D CA 0.541 54.017 54.000 -0.873 0.000 0.866 178 D CB 0.000 40.093 40.800 -1.179 0.000 0.913 178 D HN 0.524 nan 8.370 nan 0.000 0.523 179 G N -0.896 107.624 108.800 -0.468 0.000 2.241 179 G HA2 -0.188 3.748 3.960 -0.039 0.000 0.244 179 G HA3 -0.188 3.748 3.960 -0.039 0.000 0.244 179 G C 0.728 175.289 174.900 -0.564 0.000 0.998 179 G CA 0.074 44.941 45.100 -0.388 0.000 0.621 179 G HN 0.801 nan 8.290 nan 0.000 0.519 180 G N -0.693 107.658 108.800 -0.748 0.000 2.508 180 G HA2 0.642 4.579 3.960 -0.039 0.000 0.278 180 G HA3 0.642 4.579 3.960 -0.039 0.000 0.278 180 G C -0.557 173.837 174.900 -0.843 0.000 1.389 180 G CA -0.614 44.033 45.100 -0.755 0.000 1.050 180 G HN 0.458 nan 8.290 nan 0.000 0.522 181 F N -1.633 118.059 119.950 -0.430 0.000 2.588 181 F HA 0.632 5.137 4.527 -0.037 0.000 0.310 181 F C 0.687 176.280 175.800 -0.345 0.000 1.082 181 F CA -0.456 57.338 58.000 -0.342 0.000 0.929 181 F CB 2.303 41.117 39.000 -0.309 0.000 1.254 181 F HN 0.715 nan 8.300 nan 0.000 0.455 182 G N -0.578 108.169 108.800 -0.088 0.000 2.667 182 G HA2 0.424 4.360 3.960 -0.039 0.000 0.310 182 G HA3 0.424 4.360 3.960 -0.039 0.000 0.310 182 G C 0.571 175.412 174.900 -0.098 0.000 1.259 182 G CA -0.313 44.726 45.100 -0.102 0.000 1.019 182 G HN 1.033 nan 8.290 nan 0.000 0.496 183 C N -1.865 117.402 119.300 -0.055 0.000 2.468 183 C HA 0.482 4.919 4.460 -0.039 0.000 0.277 183 C C 1.025 176.012 174.990 -0.004 0.000 1.400 183 C CA -0.267 58.720 59.018 -0.051 0.000 1.770 183 C CB -1.090 26.643 27.740 -0.013 0.000 1.905 183 C HN 0.523 nan 8.230 nan 0.000 0.519 184 R N -0.354 120.141 120.500 -0.009 0.000 2.781 184 R HA 0.428 4.745 4.340 -0.039 0.000 0.269 184 R C -3.100 173.146 176.300 -0.089 0.000 1.025 184 R CA -1.801 54.310 56.100 0.018 0.000 0.914 184 R CB 0.996 31.358 30.300 0.103 0.000 1.236 184 R HN -0.121 nan 8.270 nan 0.000 0.465 185 P HA -0.007 nan 4.420 nan 0.000 0.260 185 P C 0.421 177.684 177.300 -0.061 0.000 1.185 185 P CA 1.232 64.250 63.100 -0.138 0.000 0.763 185 P CB 0.365 31.993 31.700 -0.120 0.000 0.776 186 G N 1.908 110.669 108.800 -0.065 0.000 2.175 186 G HA2 -0.222 3.715 3.960 -0.039 0.000 0.244 186 G HA3 -0.222 3.715 3.960 -0.039 0.000 0.244 186 G C 0.314 175.205 174.900 -0.015 0.000 0.982 186 G CA -0.126 44.955 45.100 -0.032 0.000 0.641 186 G HN 0.558 nan 8.290 nan 0.000 0.527 187 S N 0.471 116.159 115.700 -0.020 0.000 2.562 187 S HA 0.476 4.923 4.470 -0.039 0.000 0.275 187 S C 0.347 174.951 174.600 0.007 0.000 1.281 187 S CA -0.380 57.824 58.200 0.007 0.000 1.045 187 S CB 1.930 65.141 63.200 0.018 0.000 0.962 187 S HN 0.518 nan 8.310 nan 0.000 0.503 188 E N 1.502 121.729 120.200 0.046 0.000 2.418 188 E HA 0.080 4.406 4.350 -0.039 0.000 0.261 188 E C -0.538 176.086 176.600 0.040 0.000 1.070 188 E CA -0.163 56.272 56.400 0.058 0.000 0.931 188 E CB 0.517 30.273 29.700 0.092 0.000 0.954 188 E HN 0.515 nan 8.360 nan 0.000 0.439 189 S N 2.048 117.701 115.700 -0.078 0.000 2.564 189 S HA 0.190 4.636 4.470 -0.039 0.000 0.278 189 S C -0.693 173.898 174.600 -0.015 0.000 1.333 189 S CA -0.173 57.871 58.200 -0.260 0.000 1.048 189 S CB 0.211 62.973 63.200 -0.730 0.000 0.900 189 S HN 0.569 nan 8.310 nan 0.000 0.505 190 H N -1.795 117.186 119.070 -0.148 0.000 3.046 190 H HA 0.675 5.207 4.556 -0.040 0.000 0.361 190 H C 0.481 175.831 175.328 0.036 0.000 1.235 190 H CA -0.564 55.505 56.048 0.035 0.000 1.146 190 H CB 0.489 30.278 29.762 0.044 0.000 1.859 190 H HN 0.403 nan 8.280 nan 0.000 0.548 191 A N 1.968 124.946 122.820 0.263 0.000 1.927 191 A HA -0.148 4.149 4.320 -0.039 0.000 0.220 191 A C 2.300 179.933 177.584 0.081 0.000 1.185 191 A CA 2.273 54.441 52.037 0.217 0.000 0.639 191 A CB -1.571 17.592 19.000 0.271 0.000 0.820 191 A HN 0.967 nan 8.150 nan 0.000 0.451 192 G N -1.667 107.109 108.800 -0.040 0.000 2.408 192 G HA2 -0.180 3.757 3.960 -0.039 0.000 0.217 192 G HA3 -0.180 3.757 3.960 -0.039 0.000 0.217 192 G C 1.607 176.302 174.900 -0.341 0.000 1.150 192 G CA 1.196 46.060 45.100 -0.394 0.000 0.776 192 G HN 0.513 nan 8.290 nan 0.000 0.542 193 Q N 0.108 119.603 119.800 -0.508 0.000 2.119 193 Q HA 0.096 4.413 4.340 -0.039 0.000 0.201 193 Q C 2.488 178.294 176.000 -0.322 0.000 0.972 193 Q CA 0.829 56.345 55.803 -0.479 0.000 0.847 193 Q CB -0.289 27.996 28.738 -0.755 0.000 0.903 193 Q HN 0.584 nan 8.270 nan 0.000 0.433 194 I N -0.592 119.838 120.570 -0.233 0.000 2.208 194 I HA -0.313 3.834 4.170 -0.039 0.000 0.245 194 I C 1.951 177.965 176.117 -0.171 0.000 1.097 194 I CA 1.408 62.636 61.300 -0.120 0.000 1.363 194 I CB -0.386 37.591 38.000 -0.037 0.000 1.051 194 I HN 0.284 nan 8.210 nan 0.000 0.413 195 Y N 1.061 121.247 120.300 -0.191 0.000 2.128 195 Y HA -0.347 4.179 4.550 -0.040 0.000 0.284 195 Y C 2.664 178.339 175.900 -0.375 0.000 1.154 195 Y CA 1.598 59.574 58.100 -0.206 0.000 1.149 195 Y CB -0.666 37.787 38.460 -0.013 0.000 0.976 195 Y HN 0.196 nan 8.280 nan 0.000 0.505 196 C N -0.555 118.367 119.300 -0.629 0.000 2.429 196 C HA -0.205 4.231 4.460 -0.039 0.000 0.277 196 C C 2.996 177.688 174.990 -0.497 0.000 1.262 196 C CA 1.177 59.741 59.018 -0.757 0.000 1.733 196 C CB -1.669 25.858 27.740 -0.355 0.000 2.010 196 C HN 0.800 nan 8.230 nan 0.000 0.483 197 C N 0.915 119.899 119.300 -0.526 0.000 2.466 197 C HA -0.075 4.362 4.460 -0.039 0.000 0.278 197 C C 3.012 177.659 174.990 -0.571 0.000 1.288 197 C CA 1.794 60.405 59.018 -0.678 0.000 1.722 197 C CB -1.636 25.292 27.740 -1.354 0.000 2.017 197 C HN 0.818 nan 8.230 nan 0.000 0.488 198 T N -0.433 113.805 114.554 -0.526 0.000 2.821 198 T HA -0.036 4.291 4.350 -0.039 0.000 0.267 198 T C 1.982 176.529 174.700 -0.255 0.000 1.046 198 T CA 1.834 63.746 62.100 -0.313 0.000 1.139 198 T CB -0.847 67.900 68.868 -0.203 0.000 0.871 198 T HN 0.496 nan 8.240 nan 0.000 0.454 199 G N 0.635 109.187 108.800 -0.412 0.000 2.446 199 G HA2 -0.160 3.777 3.960 -0.039 0.000 0.217 199 G HA3 -0.160 3.777 3.960 -0.039 0.000 0.217 199 G C 1.266 176.167 174.900 0.002 0.000 1.168 199 G CA 0.788 45.710 45.100 -0.297 0.000 0.771 199 G HN 0.500 nan 8.290 nan 0.000 0.551 200 F N 1.313 121.234 119.950 -0.047 0.000 2.095 200 F HA -0.053 4.450 4.527 -0.039 0.000 0.298 200 F C 2.427 178.173 175.800 -0.089 0.000 1.104 200 F CA 1.436 59.417 58.000 -0.031 0.000 1.232 200 F CB -0.238 38.725 39.000 -0.061 0.000 0.987 200 F HN 0.061 nan 8.300 nan 0.000 0.475 201 L N -0.230 121.051 121.223 0.097 0.000 2.141 201 L HA -0.144 4.173 4.340 -0.039 0.000 0.209 201 L C 2.778 179.603 176.870 -0.076 0.000 1.094 201 L CA 0.913 55.762 54.840 0.016 0.000 0.763 201 L CB -1.185 40.886 42.059 0.019 0.000 0.908 201 L HN 0.274 nan 8.230 nan 0.000 0.437 202 A N 0.549 123.317 122.820 -0.087 0.000 1.877 202 A HA -0.177 4.119 4.320 -0.039 0.000 0.216 202 A C 2.208 179.739 177.584 -0.088 0.000 1.186 202 A CA 1.528 53.522 52.037 -0.071 0.000 0.620 202 A CB -0.618 18.338 19.000 -0.073 0.000 0.822 202 A HN 0.338 nan 8.150 nan 0.000 0.443 203 I N 0.255 120.732 120.570 -0.155 0.000 2.394 203 I HA -0.178 3.969 4.170 -0.039 0.000 0.251 203 I C 2.260 178.270 176.117 -0.179 0.000 1.136 203 I CA 1.722 62.930 61.300 -0.153 0.000 1.425 203 I CB -0.251 37.610 38.000 -0.231 0.000 1.079 203 I HN 0.522 nan 8.210 nan 0.000 0.425 204 T N -3.273 111.111 114.554 -0.284 0.000 3.144 204 T HA 0.159 4.486 4.350 -0.039 0.000 0.249 204 T C 0.780 175.426 174.700 -0.089 0.000 1.089 204 T CA 0.215 62.170 62.100 -0.242 0.000 0.989 204 T CB 0.078 68.695 68.868 -0.419 0.000 0.992 204 T HN 0.197 nan 8.240 nan 0.000 0.540 205 S N 1.636 117.307 115.700 -0.048 0.000 3.749 205 S HA -0.131 4.316 4.470 -0.039 0.000 0.348 205 S C 0.491 175.152 174.600 0.101 0.000 1.045 205 S CA 0.477 58.695 58.200 0.030 0.000 1.051 205 S CB -1.478 61.744 63.200 0.037 0.000 0.898 205 S HN 0.694 nan 8.310 nan 0.000 0.472 206 Q N -0.647 119.177 119.800 0.040 0.000 2.141 206 Q HA 0.365 4.682 4.340 -0.039 0.000 0.248 206 Q C 1.344 177.269 176.000 -0.126 0.000 0.834 206 Q CA -0.196 55.578 55.803 -0.048 0.000 1.096 206 Q CB 0.059 28.769 28.738 -0.047 0.000 1.189 206 Q HN 0.597 nan 8.270 nan 0.000 0.471 207 L N 0.989 122.217 121.223 0.007 0.000 2.362 207 L HA -0.149 4.168 4.340 -0.039 0.000 0.219 207 L C 2.384 179.260 176.870 0.010 0.000 1.134 207 L CA 0.931 55.772 54.840 0.002 0.000 0.807 207 L CB -0.491 41.584 42.059 0.026 0.000 0.927 207 L HN 0.410 nan 8.230 nan 0.000 0.447 208 H N -0.284 118.801 119.070 0.026 0.000 2.518 208 H HA -0.127 4.406 4.556 -0.039 0.000 0.289 208 H C 1.273 176.622 175.328 0.035 0.000 1.051 208 H CA 0.767 56.830 56.048 0.026 0.000 1.280 208 H CB -0.256 29.519 29.762 0.021 0.000 1.380 208 H HN 0.541 nan 8.280 nan 0.000 0.566 209 Q N 1.171 120.740 119.800 -0.385 0.000 2.451 209 Q HA 0.151 4.468 4.340 -0.039 0.000 0.206 209 Q C 0.382 176.356 176.000 -0.043 0.000 0.947 209 Q CA 0.098 55.784 55.803 -0.195 0.000 0.937 209 Q CB 0.729 29.336 28.738 -0.219 0.000 1.025 209 Q HN 0.223 nan 8.270 nan 0.000 0.511 210 V N 2.570 122.482 119.914 -0.004 0.000 2.567 210 V HA 0.082 4.178 4.120 -0.039 0.000 0.289 210 V C 0.338 176.442 176.094 0.018 0.000 1.049 210 V CA -0.799 61.526 62.300 0.042 0.000 0.969 210 V CB 1.448 33.318 31.823 0.078 0.000 0.995 210 V HN 0.170 nan 8.190 nan 0.000 0.471 211 N N 2.787 121.488 118.700 0.000 0.000 2.555 211 N HA 0.101 4.818 4.740 -0.039 0.000 0.244 211 N C 1.018 176.555 175.510 0.045 0.000 1.114 211 N CA 0.271 53.332 53.050 0.017 0.000 0.963 211 N CB 1.026 39.512 38.487 -0.002 0.000 1.276 211 N HN 0.637 nan 8.380 nan 0.000 0.510 212 S N 2.097 117.825 115.700 0.047 0.000 2.402 212 S HA -0.086 4.361 4.470 -0.039 0.000 0.229 212 S C 0.945 175.603 174.600 0.096 0.000 1.021 212 S CA 0.734 58.953 58.200 0.032 0.000 0.974 212 S CB 0.137 63.327 63.200 -0.018 0.000 0.800 212 S HN 0.584 nan 8.310 nan 0.000 0.484 213 D N 1.129 121.632 120.400 0.173 0.000 2.123 213 D HA -0.013 4.604 4.640 -0.039 0.000 0.200 213 D C 1.871 178.409 176.300 0.396 0.000 0.976 213 D CA 0.515 54.739 54.000 0.374 0.000 0.831 213 D CB -0.353 40.622 40.800 0.291 0.000 0.974 213 D HN 0.207 nan 8.370 nan 0.000 0.469 214 L N 0.604 121.974 121.223 0.245 0.000 2.027 214 L HA -0.055 4.262 4.340 -0.039 0.000 0.206 214 L C 2.068 179.123 176.870 0.309 0.000 1.074 214 L CA 1.217 56.214 54.840 0.261 0.000 0.745 214 L CB -0.739 41.396 42.059 0.126 0.000 0.898 214 L HN -0.004 nan 8.230 nan 0.000 0.433 215 L N -0.264 121.068 121.223 0.182 0.000 2.093 215 L HA 0.030 4.347 4.340 -0.039 0.000 0.208 215 L C 2.275 179.305 176.870 0.266 0.000 1.085 215 L CA 2.034 56.957 54.840 0.140 0.000 0.755 215 L CB -1.447 40.638 42.059 0.044 0.000 0.904 215 L HN 0.294 nan 8.230 nan 0.000 0.435 216 G N -1.395 107.596 108.800 0.318 0.000 2.422 216 G HA2 -0.349 3.588 3.960 -0.039 0.000 0.218 216 G HA3 -0.349 3.588 3.960 -0.039 0.000 0.218 216 G C 1.330 176.627 174.900 0.661 0.000 1.146 216 G CA 0.694 46.036 45.100 0.404 0.000 0.769 216 G HN 0.611 nan 8.290 nan 0.000 0.547 217 W N 0.296 121.859 121.300 0.439 0.000 2.379 217 W HA 0.030 4.666 4.660 -0.040 0.000 0.307 217 W C 2.236 178.846 176.519 0.152 0.000 1.200 217 W CA 0.910 58.364 57.345 0.181 0.000 1.297 217 W CB -0.720 28.773 29.460 0.055 0.000 1.140 217 W HN 0.211 nan 8.180 nan 0.000 0.507 218 W N 0.898 122.078 121.300 -0.201 0.000 2.338 218 W HA -0.239 4.396 4.660 -0.041 0.000 0.304 218 W C 2.234 178.572 176.519 -0.302 0.000 1.212 218 W CA 2.933 60.015 57.345 -0.438 0.000 1.264 218 W CB -0.607 28.699 29.460 -0.258 0.000 1.142 218 W HN -0.148 nan 8.180 nan 0.000 0.512 219 L N 0.125 121.475 121.223 0.212 0.000 2.017 219 L HA -0.274 4.043 4.340 -0.039 0.000 0.208 219 L C 2.822 179.651 176.870 -0.067 0.000 1.073 219 L CA 1.636 56.540 54.840 0.107 0.000 0.745 219 L CB -1.542 40.631 42.059 0.190 0.000 0.894 219 L HN 0.286 nan 8.230 nan 0.000 0.432 220 C N -0.917 118.381 119.300 -0.003 0.000 2.419 220 C HA -0.066 4.370 4.460 -0.039 0.000 0.281 220 C C 2.266 177.142 174.990 -0.190 0.000 1.336 220 C CA 0.057 59.056 59.018 -0.032 0.000 1.770 220 C CB -0.820 26.991 27.740 0.118 0.000 1.929 220 C HN 0.453 nan 8.230 nan 0.000 0.509 221 E N 0.872 120.844 120.200 -0.380 0.000 2.472 221 E HA -0.051 4.276 4.350 -0.039 0.000 0.200 221 E C 2.016 178.337 176.600 -0.466 0.000 1.046 221 E CA 0.338 56.454 56.400 -0.474 0.000 0.871 221 E CB -0.397 28.849 29.700 -0.756 0.000 0.806 221 E HN 0.658 nan 8.360 nan 0.000 0.533 222 R N 0.510 120.741 120.500 -0.448 0.000 2.235 222 R HA -0.015 4.302 4.340 -0.039 0.000 0.213 222 R C 1.084 177.219 176.300 -0.276 0.000 1.059 222 R CA 0.237 56.096 56.100 -0.401 0.000 0.997 222 R CB -0.445 29.643 30.300 -0.352 0.000 0.884 222 R HN 0.294 nan 8.270 nan 0.000 0.462 223 Q N 1.060 120.728 119.800 -0.220 0.000 2.295 223 Q HA 0.244 4.561 4.340 -0.039 0.000 0.259 223 Q C -0.640 175.256 176.000 -0.172 0.000 0.976 223 Q CA -0.132 55.564 55.803 -0.179 0.000 0.923 223 Q CB 0.611 29.277 28.738 -0.121 0.000 1.185 223 Q HN 0.087 nan 8.270 nan 0.000 0.410 224 L N 5.454 126.567 121.223 -0.183 0.000 2.431 224 L HA 0.316 4.633 4.340 -0.039 0.000 0.260 224 L C -1.574 175.234 176.870 -0.102 0.000 1.098 224 L CA -2.221 52.532 54.840 -0.146 0.000 0.800 224 L CB 0.561 42.526 42.059 -0.156 0.000 1.210 224 L HN 0.599 nan 8.230 nan 0.000 0.465 225 P HA -0.189 nan 4.420 nan 0.000 0.217 225 P C 1.507 178.801 177.300 -0.010 0.000 1.148 225 P CA 1.368 64.448 63.100 -0.033 0.000 0.828 225 P CB 0.095 31.782 31.700 -0.023 0.000 0.783 226 S N -1.943 113.754 115.700 -0.005 0.000 2.469 226 S HA -0.005 4.442 4.470 -0.039 0.000 0.238 226 S C 1.877 176.519 174.600 0.070 0.000 0.998 226 S CA 1.290 59.527 58.200 0.061 0.000 0.957 226 S CB -1.365 61.907 63.200 0.120 0.000 0.764 226 S HN 0.330 nan 8.310 nan 0.000 0.514 227 G N 0.283 109.060 108.800 -0.038 0.000 2.254 227 G HA2 -0.099 3.838 3.960 -0.039 0.000 0.225 227 G HA3 -0.099 3.838 3.960 -0.039 0.000 0.225 227 G C 0.442 175.206 174.900 -0.228 0.000 1.003 227 G CA -0.050 45.027 45.100 -0.039 0.000 0.622 227 G HN 1.140 nan 8.290 nan 0.000 0.507 228 G N -0.082 108.308 108.800 -0.683 0.000 2.572 228 G HA2 0.611 4.547 3.960 -0.039 0.000 0.261 228 G HA3 0.611 4.547 3.960 -0.039 0.000 0.261 228 G C 0.019 174.547 174.900 -0.619 0.000 1.197 228 G CA -0.509 43.779 45.100 -1.353 0.000 0.870 228 G HN 0.746 nan 8.290 nan 0.000 0.548 229 L N 1.130 122.107 121.223 -0.411 0.000 2.317 229 L HA 0.351 4.668 4.340 -0.039 0.000 0.281 229 L C -0.054 176.761 176.870 -0.092 0.000 1.024 229 L CA -1.208 53.523 54.840 -0.182 0.000 0.810 229 L CB 1.663 43.695 42.059 -0.045 0.000 1.240 229 L HN 0.714 nan 8.230 nan 0.000 0.427 230 N N 1.058 119.633 118.700 -0.209 0.000 2.448 230 N HA 0.321 5.037 4.740 -0.039 0.000 0.274 230 N C 0.636 175.712 175.510 -0.724 0.000 1.239 230 N CA -0.471 52.380 53.050 -0.332 0.000 0.982 230 N CB 0.972 39.302 38.487 -0.262 0.000 1.199 230 N HN 0.570 nan 8.380 nan 0.000 0.576 231 G N -2.042 106.102 108.800 -1.094 0.000 3.020 231 G HA2 0.184 4.121 3.960 -0.039 0.000 0.217 231 G HA3 0.184 4.121 3.960 -0.039 0.000 0.217 231 G C -0.001 174.732 174.900 -0.278 0.000 1.144 231 G CA -0.167 44.313 45.100 -1.034 0.000 0.760 231 G HN 0.891 nan 8.290 nan 0.000 0.548 232 R N -1.725 118.604 120.500 -0.286 0.000 2.765 232 R HA 0.350 4.667 4.340 -0.039 0.000 0.277 232 R C -3.542 172.610 176.300 -0.246 0.000 1.028 232 R CA -1.554 54.451 56.100 -0.159 0.000 0.860 232 R CB 0.072 30.442 30.300 0.117 0.000 1.270 232 R HN -0.236 nan 8.270 nan 0.000 0.484 233 P HA -0.019 nan 4.420 nan 0.000 0.262 233 P C -0.633 176.589 177.300 -0.129 0.000 1.182 233 P CA 0.704 63.671 63.100 -0.222 0.000 0.761 233 P CB 0.284 31.893 31.700 -0.151 0.000 0.795 234 E N -0.692 119.428 120.200 -0.133 0.000 2.957 234 E HA -0.167 4.160 4.350 -0.039 0.000 0.287 234 E C -0.153 176.405 176.600 -0.069 0.000 0.976 234 E CA 0.966 57.315 56.400 -0.085 0.000 0.907 234 E CB -1.285 28.384 29.700 -0.053 0.000 1.456 234 E HN 0.504 nan 8.360 nan 0.000 0.421 235 K N 0.196 120.542 120.400 -0.089 0.000 2.295 235 K HA 0.485 4.782 4.320 -0.039 0.000 0.239 235 K C 0.536 177.108 176.600 -0.047 0.000 0.991 235 K CA -1.119 55.134 56.287 -0.057 0.000 0.845 235 K CB 1.265 33.727 32.500 -0.063 0.000 1.197 235 K HN -0.118 nan 8.250 nan 0.000 0.441 236 L N 3.082 124.307 121.223 0.004 0.000 2.467 236 L HA 0.214 4.531 4.340 -0.039 0.000 0.270 236 L C -1.740 175.159 176.870 0.049 0.000 1.205 236 L CA -1.550 53.308 54.840 0.030 0.000 0.828 236 L CB -0.527 41.575 42.059 0.072 0.000 1.101 236 L HN 0.397 nan 8.230 nan 0.000 0.479 237 P HA 0.160 nan 4.420 nan 0.000 0.272 237 P C -1.048 176.399 177.300 0.244 0.000 1.230 237 P CA -0.254 62.862 63.100 0.027 0.000 0.788 237 P CB 1.157 32.710 31.700 -0.246 0.000 0.949 238 D N 0.375 120.986 120.400 0.352 0.000 2.937 238 D HA 0.013 4.630 4.640 -0.039 0.000 0.215 238 D C 0.540 177.079 176.300 0.398 0.000 1.274 238 D CA -0.713 53.529 54.000 0.404 0.000 0.869 238 D CB 1.960 42.993 40.800 0.389 0.000 1.675 238 D HN -0.019 nan 8.370 nan 0.000 0.538 239 V N 3.285 123.460 119.914 0.435 0.000 2.568 239 V HA -0.254 3.843 4.120 -0.039 0.000 0.253 239 V C 2.377 178.570 176.094 0.165 0.000 1.072 239 V CA 2.484 65.004 62.300 0.368 0.000 1.084 239 V CB -0.480 31.506 31.823 0.271 0.000 0.676 239 V HN 0.845 nan 8.190 nan 0.000 0.469 240 C N -1.417 117.963 119.300 0.134 0.000 2.448 240 C HA -0.076 4.361 4.460 -0.039 0.000 0.280 240 C C 2.339 177.051 174.990 -0.462 0.000 1.398 240 C CA 0.149 59.028 59.018 -0.231 0.000 1.774 240 C CB -1.901 25.696 27.740 -0.239 0.000 1.888 240 C HN 0.599 nan 8.230 nan 0.000 0.519 241 Y N 2.683 123.052 120.300 0.114 0.000 2.497 241 Y HA -0.052 4.477 4.550 -0.035 0.000 0.292 241 Y C 2.762 178.637 175.900 -0.041 0.000 1.137 241 Y CA 1.266 59.428 58.100 0.102 0.000 1.285 241 Y CB -1.000 37.541 38.460 0.135 0.000 0.991 241 Y HN 0.360 nan 8.280 nan 0.000 0.556 242 S N -0.721 115.008 115.700 0.049 0.000 2.402 242 S HA -0.237 4.210 4.470 -0.039 0.000 0.233 242 S C 1.715 176.274 174.600 -0.068 0.000 1.030 242 S CA 1.401 59.605 58.200 0.006 0.000 1.003 242 S CB -0.447 62.775 63.200 0.037 0.000 0.813 242 S HN 0.742 nan 8.310 nan 0.000 0.477 243 W N 0.519 121.543 121.300 -0.461 0.000 2.633 243 W HA -0.000 4.639 4.660 -0.035 0.000 0.295 243 W C 1.461 177.646 176.519 -0.556 0.000 1.133 243 W CA 0.162 57.118 57.345 -0.649 0.000 1.490 243 W CB -0.586 28.195 29.460 -1.132 0.000 1.127 243 W HN 0.332 nan 8.180 nan 0.000 0.538 244 W N 0.986 122.047 121.300 -0.399 0.000 2.358 244 W HA -0.187 4.448 4.660 -0.041 0.000 0.303 244 W C 2.320 178.691 176.519 -0.248 0.000 1.208 244 W CA 1.085 58.187 57.345 -0.405 0.000 1.274 244 W CB -1.079 28.345 29.460 -0.059 0.000 1.138 244 W HN -0.342 nan 8.180 nan 0.000 0.515 245 V N 0.045 120.016 119.914 0.095 0.000 2.323 245 V HA -0.252 3.845 4.120 -0.039 0.000 0.244 245 V C 2.089 178.140 176.094 -0.073 0.000 1.041 245 V CA 1.233 63.568 62.300 0.057 0.000 1.025 245 V CB -0.980 30.890 31.823 0.078 0.000 0.656 245 V HN 0.047 nan 8.190 nan 0.000 0.451 246 L N 0.490 121.617 121.223 -0.159 0.000 2.046 246 L HA -0.055 4.262 4.340 -0.039 0.000 0.208 246 L C 2.557 179.248 176.870 -0.298 0.000 1.077 246 L CA 2.211 56.939 54.840 -0.187 0.000 0.747 246 L CB -1.278 40.688 42.059 -0.155 0.000 0.896 246 L HN 0.295 nan 8.230 nan 0.000 0.432 247 A N -1.842 120.622 122.820 -0.594 0.000 1.930 247 A HA -0.167 4.130 4.320 -0.039 0.000 0.217 247 A C 2.478 179.913 177.584 -0.249 0.000 1.175 247 A CA 1.876 53.524 52.037 -0.649 0.000 0.627 247 A CB -0.640 17.574 19.000 -1.310 0.000 0.815 247 A HN 0.434 nan 8.150 nan 0.000 0.443 248 S N -0.060 115.553 115.700 -0.144 0.000 2.355 248 S HA -0.084 4.363 4.470 -0.039 0.000 0.222 248 S C 1.845 176.405 174.600 -0.066 0.000 1.031 248 S CA 1.387 59.558 58.200 -0.048 0.000 0.993 248 S CB -0.468 62.744 63.200 0.020 0.000 0.859 248 S HN 0.510 nan 8.310 nan 0.000 0.453 249 L N 1.082 122.261 121.223 -0.073 0.000 2.042 249 L HA -0.169 4.148 4.340 -0.039 0.000 0.210 249 L C 2.562 179.369 176.870 -0.106 0.000 1.076 249 L CA 1.282 56.071 54.840 -0.086 0.000 0.749 249 L CB -0.425 41.592 42.059 -0.069 0.000 0.893 249 L HN 0.212 nan 8.230 nan 0.000 0.432 250 K N 0.979 121.319 120.400 -0.100 0.000 2.026 250 K HA -0.157 4.140 4.320 -0.039 0.000 0.208 250 K C 1.831 178.393 176.600 -0.063 0.000 1.048 250 K CA 1.629 57.870 56.287 -0.076 0.000 0.929 250 K CB -0.430 32.026 32.500 -0.075 0.000 0.713 250 K HN 0.189 nan 8.250 nan 0.000 0.439 251 I N 1.067 121.596 120.570 -0.068 0.000 2.264 251 I HA -0.237 3.910 4.170 -0.039 0.000 0.248 251 I C 1.832 177.919 176.117 -0.051 0.000 1.111 251 I CA 1.417 62.685 61.300 -0.053 0.000 1.382 251 I CB -0.312 37.647 38.000 -0.070 0.000 1.060 251 I HN 0.259 nan 8.210 nan 0.000 0.418 252 I N -1.802 118.728 120.570 -0.067 0.000 3.861 252 I HA 0.408 4.554 4.170 -0.039 0.000 0.329 252 I C 1.224 177.275 176.117 -0.109 0.000 1.321 252 I CA 0.300 61.557 61.300 -0.071 0.000 1.126 252 I CB -0.306 37.657 38.000 -0.060 0.000 1.018 252 I HN 0.216 nan 8.210 nan 0.000 0.407 253 G N 2.602 111.342 108.800 -0.101 0.000 2.198 253 G HA2 -0.262 3.675 3.960 -0.039 0.000 0.260 253 G HA3 -0.262 3.675 3.960 -0.039 0.000 0.260 253 G C 0.516 175.309 174.900 -0.178 0.000 1.025 253 G CA 0.095 45.133 45.100 -0.104 0.000 0.769 253 G HN 0.509 nan 8.290 nan 0.000 0.507 254 R N -0.911 119.408 120.500 -0.302 0.000 2.629 254 R HA 0.280 4.597 4.340 -0.039 0.000 0.408 254 R C 1.834 177.872 176.300 -0.435 0.000 1.057 254 R CA -0.169 55.519 56.100 -0.686 0.000 1.119 254 R CB -0.251 29.398 30.300 -1.085 0.000 1.403 254 R HN 0.395 nan 8.270 nan 0.000 0.576 255 L N 2.359 123.507 121.223 -0.125 0.000 2.187 255 L HA -0.177 4.140 4.340 -0.039 0.000 0.213 255 L C 2.184 179.076 176.870 0.036 0.000 1.100 255 L CA 1.944 56.765 54.840 -0.032 0.000 0.765 255 L CB -0.446 41.619 42.059 0.009 0.000 0.904 255 L HN 0.329 nan 8.230 nan 0.000 0.437 256 H N -3.947 115.118 119.070 -0.008 0.000 2.559 256 H HA -0.146 4.389 4.556 -0.035 0.000 0.273 256 H C 1.235 176.735 175.328 0.287 0.000 1.000 256 H CA 0.626 56.738 56.048 0.106 0.000 1.195 256 H CB -0.894 28.926 29.762 0.096 0.000 1.368 256 H HN 0.418 nan 8.280 nan 0.000 0.592 257 W N 1.938 123.019 121.300 -0.366 0.000 2.800 257 W HA 0.155 4.812 4.660 -0.004 0.000 0.249 257 W C 0.656 177.119 176.519 -0.093 0.000 1.294 257 W CA -0.537 56.670 57.345 -0.230 0.000 1.402 257 W CB -0.349 28.983 29.460 -0.213 0.000 1.126 257 W HN 0.209 nan 8.180 nan 0.000 0.652 258 I N -2.109 118.547 120.570 0.144 0.000 2.664 258 I HA 0.280 4.427 4.170 -0.039 0.000 0.308 258 I C 0.213 176.372 176.117 0.069 0.000 0.984 258 I CA -0.937 60.408 61.300 0.075 0.000 1.213 258 I CB 0.695 38.718 38.000 0.038 0.000 1.379 258 I HN -0.327 nan 8.210 nan 0.000 0.501 259 D N 3.270 123.695 120.400 0.042 0.000 2.374 259 D HA 0.087 4.704 4.640 -0.039 0.000 0.240 259 D C 1.095 177.425 176.300 0.049 0.000 1.229 259 D CA -0.031 53.996 54.000 0.045 0.000 0.895 259 D CB 0.663 41.480 40.800 0.029 0.000 1.046 259 D HN 0.776 nan 8.370 nan 0.000 0.498 260 R N 3.478 124.015 120.500 0.061 0.000 2.091 260 R HA -0.146 4.170 4.340 -0.039 0.000 0.238 260 R C 1.032 177.370 176.300 0.063 0.000 1.136 260 R CA 1.164 57.301 56.100 0.062 0.000 0.959 260 R CB 0.224 30.564 30.300 0.066 0.000 0.856 260 R HN 0.361 nan 8.270 nan 0.000 0.437 261 E N 0.832 121.068 120.200 0.059 0.000 2.107 261 E HA -0.122 4.205 4.350 -0.039 0.000 0.191 261 E C 1.891 178.532 176.600 0.069 0.000 0.982 261 E CA 1.044 57.480 56.400 0.060 0.000 0.809 261 E CB -0.050 29.681 29.700 0.052 0.000 0.756 261 E HN 0.426 nan 8.360 nan 0.000 0.459 262 K N 0.531 120.969 120.400 0.063 0.000 2.097 262 K HA -0.114 4.183 4.320 -0.039 0.000 0.206 262 K C 2.190 178.853 176.600 0.104 0.000 1.049 262 K CA 0.656 56.986 56.287 0.072 0.000 0.933 262 K CB -0.182 32.346 32.500 0.046 0.000 0.717 262 K HN -0.002 nan 8.250 nan 0.000 0.442 263 L N 1.714 122.989 121.223 0.086 0.000 2.056 263 L HA -0.129 4.188 4.340 -0.039 0.000 0.207 263 L C 2.387 179.359 176.870 0.170 0.000 1.078 263 L CA 1.578 56.487 54.840 0.115 0.000 0.749 263 L CB -0.441 41.658 42.059 0.066 0.000 0.901 263 L HN 0.047 nan 8.230 nan 0.000 0.433 264 R N -1.032 119.543 120.500 0.125 0.000 2.096 264 R HA -0.137 4.180 4.340 -0.039 0.000 0.235 264 R C 2.091 178.472 176.300 0.134 0.000 1.127 264 R CA 1.709 57.882 56.100 0.121 0.000 0.968 264 R CB -0.225 30.129 30.300 0.091 0.000 0.861 264 R HN 0.446 nan 8.270 nan 0.000 0.440 265 S N 0.339 116.116 115.700 0.129 0.000 2.383 265 S HA -0.124 4.323 4.470 -0.039 0.000 0.227 265 S C 1.374 176.056 174.600 0.136 0.000 1.026 265 S CA 1.184 59.451 58.200 0.112 0.000 0.981 265 S CB -0.344 62.914 63.200 0.097 0.000 0.818 265 S HN 0.420 nan 8.310 nan 0.000 0.472 266 F N 2.172 122.154 119.950 0.053 0.000 2.113 266 F HA -0.030 4.476 4.527 -0.034 0.000 0.297 266 F C 1.838 177.691 175.800 0.088 0.000 1.103 266 F CA 1.169 59.204 58.000 0.059 0.000 1.248 266 F CB -0.292 38.738 39.000 0.051 0.000 0.999 266 F HN 0.087 nan 8.300 nan 0.000 0.475 267 I N 0.239 120.946 120.570 0.229 0.000 2.179 267 I HA -0.341 3.806 4.170 -0.039 0.000 0.242 267 I C 2.351 178.580 176.117 0.187 0.000 1.088 267 I CA 1.372 62.782 61.300 0.184 0.000 1.357 267 I CB -0.583 37.530 38.000 0.188 0.000 1.051 267 I HN 0.193 nan 8.210 nan 0.000 0.409 268 L N 0.469 121.780 121.223 0.146 0.000 2.079 268 L HA -0.208 4.109 4.340 -0.039 0.000 0.210 268 L C 2.720 179.570 176.870 -0.033 0.000 1.081 268 L CA 1.263 56.159 54.840 0.094 0.000 0.752 268 L CB -0.748 41.354 42.059 0.072 0.000 0.896 268 L HN 0.259 nan 8.230 nan 0.000 0.433 269 A N -1.313 121.454 122.820 -0.089 0.000 2.121 269 A HA -0.168 4.128 4.320 -0.039 0.000 0.218 269 A C 2.220 179.678 177.584 -0.211 0.000 1.154 269 A CA 1.283 53.227 52.037 -0.155 0.000 0.679 269 A CB -0.867 18.030 19.000 -0.172 0.000 0.795 269 A HN 0.561 nan 8.150 nan 0.000 0.458 270 C N -0.138 119.034 119.300 -0.214 0.000 2.539 270 C HA 0.089 4.525 4.460 -0.039 0.000 0.268 270 C C 1.164 176.055 174.990 -0.165 0.000 1.395 270 C CA -0.501 58.420 59.018 -0.163 0.000 1.757 270 C CB -1.395 26.310 27.740 -0.058 0.000 1.851 270 C HN 0.607 nan 8.230 nan 0.000 0.545 271 Q N 1.668 121.273 119.800 -0.325 0.000 2.395 271 Q HA 0.069 4.386 4.340 -0.039 0.000 0.271 271 Q C -0.186 175.649 176.000 -0.275 0.000 1.026 271 Q CA 0.525 56.018 55.803 -0.516 0.000 0.900 271 Q CB 0.414 28.853 28.738 -0.499 0.000 1.266 271 Q HN 0.326 nan 8.270 nan 0.000 0.430 272 D N 1.946 122.195 120.400 -0.252 0.000 2.359 272 D HA 0.031 4.648 4.640 -0.039 0.000 0.230 272 D C 0.089 176.282 176.300 -0.178 0.000 1.118 272 D CA 0.024 53.915 54.000 -0.182 0.000 0.844 272 D CB 0.892 41.590 40.800 -0.170 0.000 1.059 272 D HN 0.538 nan 8.370 nan 0.000 0.493 273 E N 2.210 122.322 120.200 -0.148 0.000 2.204 273 E HA -0.183 4.144 4.350 -0.039 0.000 0.194 273 E C 1.669 178.200 176.600 -0.115 0.000 0.989 273 E CA 1.246 57.563 56.400 -0.138 0.000 0.824 273 E CB 0.475 30.111 29.700 -0.106 0.000 0.756 273 E HN 0.716 nan 8.360 nan 0.000 0.477 274 E N 0.352 120.496 120.200 -0.093 0.000 2.030 274 E HA -0.117 4.210 4.350 -0.039 0.000 0.189 274 E C 2.005 178.570 176.600 -0.060 0.000 0.974 274 E CA 1.451 57.811 56.400 -0.066 0.000 0.807 274 E CB -1.119 28.553 29.700 -0.047 0.000 0.771 274 E HN 0.355 nan 8.360 nan 0.000 0.451 275 T N -3.369 111.145 114.554 -0.067 0.000 3.067 275 T HA 0.406 4.733 4.350 -0.039 0.000 0.257 275 T C 1.497 176.158 174.700 -0.065 0.000 1.105 275 T CA 1.190 63.269 62.100 -0.035 0.000 1.104 275 T CB -0.350 68.498 68.868 -0.032 0.000 0.925 275 T HN 1.657 nan 8.240 nan 0.000 0.498 276 G N 0.253 108.961 108.800 -0.154 0.000 2.855 276 G HA2 0.366 4.303 3.960 -0.039 0.000 0.352 276 G HA3 0.366 4.303 3.960 -0.039 0.000 0.352 276 G C 0.218 174.920 174.900 -0.329 0.000 1.415 276 G CA -0.379 44.615 45.100 -0.177 0.000 0.871 276 G HN 2.065 nan 8.290 nan 0.000 0.543 277 G N -2.234 106.525 108.800 -0.069 0.000 2.712 277 G HA2 0.379 4.316 3.960 -0.039 0.000 0.686 277 G HA3 0.379 4.316 3.960 -0.039 0.000 0.686 277 G C -0.502 174.234 174.900 -0.273 0.000 1.321 277 G CA 0.169 45.054 45.100 -0.358 0.000 0.813 277 G HN 1.742 nan 8.290 nan 0.000 0.599 278 F N 0.485 120.304 119.950 -0.218 0.000 2.507 278 F HA 0.821 5.324 4.527 -0.039 0.000 0.327 278 F C 0.908 176.658 175.800 -0.083 0.000 1.068 278 F CA 0.094 58.006 58.000 -0.146 0.000 0.965 278 F CB 2.128 41.037 39.000 -0.151 0.000 1.192 278 F HN 0.941 nan 8.300 nan 0.000 0.476 279 A N 0.861 123.728 122.820 0.078 0.000 2.288 279 A HA 0.453 4.750 4.320 -0.039 0.000 0.328 279 A C 0.666 178.190 177.584 -0.100 0.000 1.123 279 A CA -0.422 51.600 52.037 -0.025 0.000 0.861 279 A CB 0.443 19.404 19.000 -0.064 0.000 1.272 279 A HN 0.777 nan 8.150 nan 0.000 0.490 280 D N 0.026 120.193 120.400 -0.388 0.000 2.133 280 D HA -0.138 4.479 4.640 -0.039 0.000 0.195 280 D C 0.509 176.805 176.300 -0.006 0.000 0.997 280 D CA 1.475 55.271 54.000 -0.339 0.000 0.840 280 D CB -0.014 40.531 40.800 -0.424 0.000 0.947 280 D HN 0.501 nan 8.370 nan 0.000 0.452 281 R N -0.560 119.922 120.500 -0.031 0.000 2.771 281 R HA 0.471 4.787 4.340 -0.039 0.000 0.274 281 R C -2.787 173.456 176.300 -0.095 0.000 0.987 281 R CA -2.170 53.924 56.100 -0.009 0.000 0.908 281 R CB 2.185 32.533 30.300 0.081 0.000 1.213 281 R HN -0.088 nan 8.270 nan 0.000 0.468 282 P HA -0.058 nan 4.420 nan 0.000 0.264 282 P C 0.571 177.822 177.300 -0.082 0.000 1.183 282 P CA 1.328 64.337 63.100 -0.153 0.000 0.763 282 P CB 0.513 32.115 31.700 -0.164 0.000 0.807 283 G N 1.636 110.389 108.800 -0.079 0.000 2.234 283 G HA2 -0.227 3.710 3.960 -0.039 0.000 0.260 283 G HA3 -0.227 3.710 3.960 -0.039 0.000 0.260 283 G C 0.277 175.152 174.900 -0.041 0.000 0.987 283 G CA 0.097 45.165 45.100 -0.053 0.000 0.625 283 G HN 0.502 nan 8.290 nan 0.000 0.532 284 D N -0.182 120.193 120.400 -0.043 0.000 2.411 284 D HA 0.564 5.181 4.640 -0.039 0.000 0.251 284 D C 0.865 177.148 176.300 -0.027 0.000 1.201 284 D CA -0.467 53.517 54.000 -0.027 0.000 0.996 284 D CB 0.384 41.166 40.800 -0.031 0.000 1.101 284 D HN 0.192 nan 8.370 nan 0.000 0.504 285 M N 1.229 120.827 119.600 -0.003 0.000 2.219 285 M HA 0.141 4.598 4.480 -0.039 0.000 0.353 285 M C -0.361 175.950 176.300 0.019 0.000 1.304 285 M CA -0.244 55.066 55.300 0.018 0.000 1.115 285 M CB 0.655 33.291 32.600 0.058 0.000 1.664 285 M HN 0.182 nan 8.290 nan 0.000 0.459 286 V N 2.375 122.290 119.914 0.002 0.000 3.264 286 V HA 0.812 4.908 4.120 -0.039 0.000 0.304 286 V C -0.663 175.510 176.094 0.131 0.000 1.086 286 V CA -0.405 61.894 62.300 -0.002 0.000 1.090 286 V CB 1.405 33.106 31.823 -0.204 0.000 1.112 286 V HN 1.003 nan 8.190 nan 0.000 0.472 287 D N -0.255 120.262 120.400 0.196 0.000 2.622 287 D HA 0.484 5.101 4.640 -0.039 0.000 0.255 287 D C -2.782 173.662 176.300 0.240 0.000 1.246 287 D CA -1.476 52.699 54.000 0.291 0.000 0.795 287 D CB 1.356 42.331 40.800 0.292 0.000 1.369 287 D HN 0.241 nan 8.370 nan 0.000 0.425 288 P HA 0.031 nan 4.420 nan 0.000 0.221 288 P C 0.977 178.222 177.300 -0.091 0.000 1.150 288 P CA 0.486 63.581 63.100 -0.008 0.000 0.800 288 P CB 0.004 31.554 31.700 -0.249 0.000 0.787 289 F N 0.244 120.014 119.950 -0.299 0.000 2.051 289 F HA -0.221 4.282 4.527 -0.039 0.000 0.296 289 F C 2.092 177.465 175.800 -0.711 0.000 1.122 289 F CA 1.852 59.350 58.000 -0.836 0.000 1.201 289 F CB -0.724 37.766 39.000 -0.851 0.000 0.978 289 F HN -0.034 nan 8.300 nan 0.000 0.472 290 H N -0.936 118.131 119.070 -0.004 0.000 2.457 290 H HA -0.065 4.467 4.556 -0.039 0.000 0.294 290 H C 2.145 177.330 175.328 -0.238 0.000 1.064 290 H CA 1.705 57.720 56.048 -0.056 0.000 1.330 290 H CB -0.563 29.272 29.762 0.122 0.000 1.395 290 H HN 0.242 nan 8.280 nan 0.000 0.541 291 T N 0.944 115.431 114.554 -0.111 0.000 2.737 291 T HA -0.139 4.188 4.350 -0.039 0.000 0.265 291 T C 2.045 176.454 174.700 -0.484 0.000 1.038 291 T CA 1.147 63.161 62.100 -0.143 0.000 1.144 291 T CB -0.361 68.546 68.868 0.065 0.000 0.866 291 T HN 0.147 nan 8.240 nan 0.000 0.434 292 L N 0.777 121.609 121.223 -0.651 0.000 1.989 292 L HA -0.052 4.265 4.340 -0.039 0.000 0.211 292 L C 1.929 178.205 176.870 -0.989 0.000 1.071 292 L CA 1.938 56.237 54.840 -0.902 0.000 0.749 292 L CB -0.968 40.319 42.059 -1.287 0.000 0.890 292 L HN 0.153 nan 8.230 nan 0.000 0.431 293 F N 0.129 119.602 119.950 -0.796 0.000 2.325 293 F HA 0.096 4.600 4.527 -0.037 0.000 0.299 293 F C 2.474 177.931 175.800 -0.572 0.000 1.090 293 F CA 0.782 58.318 58.000 -0.773 0.000 1.392 293 F CB -1.657 36.781 39.000 -0.937 0.000 1.053 293 F HN 0.184 nan 8.300 nan 0.000 0.521 294 G N 0.689 109.145 108.800 -0.573 0.000 2.421 294 G HA2 -0.189 3.748 3.960 -0.039 0.000 0.216 294 G HA3 -0.189 3.748 3.960 -0.039 0.000 0.216 294 G C 1.762 176.195 174.900 -0.778 0.000 1.171 294 G CA 0.784 45.358 45.100 -0.877 0.000 0.775 294 G HN 0.195 nan 8.290 nan 0.000 0.543 295 I N 1.680 121.786 120.570 -0.774 0.000 2.252 295 I HA -0.077 4.070 4.170 -0.039 0.000 0.245 295 I C 3.271 179.237 176.117 -0.252 0.000 1.102 295 I CA 1.235 62.283 61.300 -0.418 0.000 1.385 295 I CB -1.177 36.627 38.000 -0.327 0.000 1.064 295 I HN 0.263 nan 8.210 nan 0.000 0.414 296 A N 1.060 123.699 122.820 -0.301 0.000 1.933 296 A HA -0.104 4.193 4.320 -0.039 0.000 0.218 296 A C 2.491 180.129 177.584 0.090 0.000 1.175 296 A CA 1.836 53.774 52.037 -0.165 0.000 0.628 296 A CB -1.297 17.420 19.000 -0.471 0.000 0.814 296 A HN 0.428 nan 8.150 nan 0.000 0.444 297 G N -0.052 108.782 108.800 0.057 0.000 2.446 297 G HA2 -0.196 3.740 3.960 -0.039 0.000 0.217 297 G HA3 -0.196 3.740 3.960 -0.039 0.000 0.217 297 G C 1.553 176.475 174.900 0.038 0.000 1.168 297 G CA 1.069 46.214 45.100 0.075 0.000 0.771 297 G HN 0.438 nan 8.290 nan 0.000 0.551 298 L N 0.578 121.795 121.223 -0.010 0.000 2.042 298 L HA -0.118 4.199 4.340 -0.039 0.000 0.210 298 L C 3.117 180.007 176.870 0.034 0.000 1.076 298 L CA 1.355 56.205 54.840 0.018 0.000 0.749 298 L CB -0.444 41.622 42.059 0.012 0.000 0.893 298 L HN 0.361 nan 8.230 nan 0.000 0.432 299 S N 0.114 115.832 115.700 0.030 0.000 2.356 299 S HA -0.144 4.303 4.470 -0.039 0.000 0.223 299 S C 2.015 176.660 174.600 0.074 0.000 1.032 299 S CA 1.130 59.359 58.200 0.049 0.000 1.005 299 S CB -0.220 63.007 63.200 0.045 0.000 0.867 299 S HN 0.303 nan 8.310 nan 0.000 0.449 300 L N 0.995 122.279 121.223 0.102 0.000 2.079 300 L HA -0.077 4.240 4.340 -0.039 0.000 0.210 300 L C 2.049 178.950 176.870 0.053 0.000 1.081 300 L CA 1.044 55.933 54.840 0.082 0.000 0.752 300 L CB -0.479 41.617 42.059 0.062 0.000 0.896 300 L HN 0.357 nan 8.230 nan 0.000 0.433 301 L N -0.224 121.030 121.223 0.051 0.000 2.610 301 L HA 0.065 4.382 4.340 -0.039 0.000 0.232 301 L C 1.183 178.083 176.870 0.049 0.000 1.149 301 L CA 0.498 55.368 54.840 0.049 0.000 0.872 301 L CB -0.597 41.493 42.059 0.052 0.000 0.992 301 L HN 0.512 nan 8.230 nan 0.000 0.447 302 G N 0.964 109.793 108.800 0.049 0.000 2.203 302 G HA2 -0.269 3.668 3.960 -0.039 0.000 0.231 302 G HA3 -0.269 3.668 3.960 -0.039 0.000 0.231 302 G C -0.042 174.885 174.900 0.044 0.000 1.058 302 G CA -0.174 44.953 45.100 0.045 0.000 0.781 302 G HN 0.365 nan 8.290 nan 0.000 0.496 303 E N 0.253 120.481 120.200 0.046 0.000 2.217 303 E HA 0.565 4.891 4.350 -0.039 0.000 0.279 303 E C 1.471 178.096 176.600 0.042 0.000 1.068 303 E CA 1.058 57.486 56.400 0.046 0.000 0.882 303 E CB 0.366 30.097 29.700 0.051 0.000 1.039 303 E HN 0.659 nan 8.360 nan 0.000 0.418 304 E N 3.715 123.939 120.200 0.040 0.000 2.268 304 E HA -0.202 4.125 4.350 -0.039 0.000 0.195 304 E C 1.305 177.927 176.600 0.036 0.000 0.995 304 E CA 1.513 57.934 56.400 0.036 0.000 0.836 304 E CB -0.529 29.190 29.700 0.032 0.000 0.763 304 E HN 0.752 nan 8.360 nan 0.000 0.491 305 Q N -0.986 118.837 119.800 0.040 0.000 2.444 305 Q HA 0.308 4.625 4.340 -0.039 0.000 0.206 305 Q C -0.002 176.023 176.000 0.041 0.000 0.948 305 Q CA 0.013 55.841 55.803 0.041 0.000 0.946 305 Q CB 0.267 29.033 28.738 0.047 0.000 1.027 305 Q HN 0.533 nan 8.270 nan 0.000 0.513 306 I N 1.002 121.594 120.570 0.037 0.000 2.474 306 I HA 0.206 4.353 4.170 -0.039 0.000 0.294 306 I C -0.222 175.910 176.117 0.025 0.000 1.005 306 I CA -0.952 60.365 61.300 0.027 0.000 1.113 306 I CB 1.732 39.744 38.000 0.021 0.000 1.289 306 I HN -0.128 nan 8.210 nan 0.000 0.436 307 K N 5.853 126.265 120.400 0.019 0.000 2.485 307 K HA 0.149 4.446 4.320 -0.039 0.000 0.277 307 K C -2.361 174.257 176.600 0.031 0.000 0.990 307 K CA -1.273 55.028 56.287 0.024 0.000 0.994 307 K CB -0.119 32.392 32.500 0.019 0.000 0.906 307 K HN 0.213 nan 8.250 nan 0.000 0.488 308 P HA -0.045 nan 4.420 nan 0.000 0.265 308 P C -0.783 176.563 177.300 0.076 0.000 1.193 308 P CA -0.090 63.046 63.100 0.060 0.000 0.765 308 P CB 0.654 32.390 31.700 0.059 0.000 0.823 309 V N 3.273 123.253 119.914 0.110 0.000 2.513 309 V HA 0.340 4.437 4.120 -0.039 0.000 0.299 309 V C 0.066 176.298 176.094 0.229 0.000 1.035 309 V CA -0.646 61.743 62.300 0.148 0.000 0.889 309 V CB 1.771 33.682 31.823 0.147 0.000 0.988 309 V HN 0.572 nan 8.190 nan 0.000 0.440 310 S N 8.464 124.320 115.700 0.260 0.000 2.515 310 S HA 0.247 4.694 4.470 -0.039 0.000 0.285 310 S C -1.081 173.798 174.600 0.465 0.000 1.265 310 S CA -0.485 57.912 58.200 0.329 0.000 1.079 310 S CB 0.973 64.407 63.200 0.391 0.000 0.877 310 S HN 0.791 nan 8.310 nan 0.000 0.493 311 P HA -0.054 nan 4.420 nan 0.000 0.223 311 P C 1.334 178.835 177.300 0.336 0.000 1.151 311 P CA 0.632 63.872 63.100 0.234 0.000 0.787 311 P CB 0.047 31.758 31.700 0.018 0.000 0.788 312 V N -1.389 118.690 119.914 0.275 0.000 2.379 312 V HA -0.064 4.033 4.120 -0.039 0.000 0.243 312 V C 2.048 178.245 176.094 0.170 0.000 1.035 312 V CA 1.635 63.985 62.300 0.084 0.000 1.035 312 V CB -1.120 30.579 31.823 -0.206 0.000 0.673 312 V HN -0.063 nan 8.190 nan 0.000 0.457 313 F N -1.434 118.795 119.950 0.465 0.000 2.678 313 F HA 0.338 4.843 4.527 -0.037 0.000 0.305 313 F C 1.333 177.393 175.800 0.433 0.000 1.090 313 F CA -0.032 58.227 58.000 0.433 0.000 1.272 313 F CB -0.195 38.946 39.000 0.236 0.000 1.060 313 F HN 0.119 nan 8.300 nan 0.000 0.576 314 C N 2.423 122.078 119.300 0.592 0.000 3.727 314 C HA -0.227 4.209 4.460 -0.039 0.000 0.293 314 C C -0.047 175.059 174.990 0.194 0.000 1.339 314 C CA 0.140 59.282 59.018 0.207 0.000 2.150 314 C CB -2.392 25.292 27.740 -0.095 0.000 1.383 314 C HN 0.451 nan 8.230 nan 0.000 0.614 315 M N 0.992 120.725 119.600 0.222 0.000 2.618 315 M HA 0.477 4.934 4.480 -0.039 0.000 0.281 315 M C -2.478 173.883 176.300 0.100 0.000 1.267 315 M CA -1.797 53.587 55.300 0.140 0.000 0.845 315 M CB 1.781 34.482 32.600 0.169 0.000 1.732 315 M HN -0.140 nan 8.290 nan 0.000 0.461 316 P HA -0.060 nan 4.420 nan 0.000 0.261 316 P C 0.084 177.423 177.300 0.065 0.000 1.183 316 P CA 0.404 63.530 63.100 0.043 0.000 0.761 316 P CB 0.388 32.098 31.700 0.016 0.000 0.785 317 E N 3.536 123.785 120.200 0.081 0.000 2.187 317 E HA -0.262 4.065 4.350 -0.039 0.000 0.199 317 E C 1.572 178.202 176.600 0.050 0.000 1.004 317 E CA 1.696 58.144 56.400 0.081 0.000 0.813 317 E CB -0.064 29.686 29.700 0.083 0.000 0.736 317 E HN 0.698 nan 8.360 nan 0.000 0.468 318 E N 0.401 120.624 120.200 0.039 0.000 2.204 318 E HA -0.120 4.207 4.350 -0.039 0.000 0.195 318 E C 2.125 178.735 176.600 0.017 0.000 0.990 318 E CA 1.192 57.608 56.400 0.027 0.000 0.821 318 E CB -0.319 29.396 29.700 0.026 0.000 0.750 318 E HN 0.011 nan 8.360 nan 0.000 0.477 319 V N 1.439 121.361 119.914 0.013 0.000 2.295 319 V HA -0.238 3.859 4.120 -0.039 0.000 0.246 319 V C 2.410 178.488 176.094 -0.028 0.000 1.049 319 V CA 1.609 63.906 62.300 -0.005 0.000 1.024 319 V CB -0.443 31.375 31.823 -0.008 0.000 0.648 319 V HN 0.264 nan 8.190 nan 0.000 0.447 320 L N -0.697 120.510 121.223 -0.027 0.000 2.093 320 L HA -0.191 4.126 4.340 -0.039 0.000 0.208 320 L C 2.594 179.444 176.870 -0.033 0.000 1.085 320 L CA 1.472 56.273 54.840 -0.066 0.000 0.755 320 L CB -0.556 41.482 42.059 -0.035 0.000 0.904 320 L HN 0.338 nan 8.230 nan 0.000 0.435 321 Q N 0.015 119.815 119.800 0.000 0.000 2.045 321 Q HA -0.285 4.032 4.340 -0.039 0.000 0.206 321 Q C 2.454 178.452 176.000 -0.003 0.000 0.991 321 Q CA 1.770 57.577 55.803 0.006 0.000 0.851 321 Q CB -0.117 28.631 28.738 0.016 0.000 0.911 321 Q HN 0.258 nan 8.270 nan 0.000 0.418 322 R N 0.081 120.578 120.500 -0.005 0.000 2.117 322 R HA -0.151 4.166 4.340 -0.039 0.000 0.243 322 R C 1.914 178.205 176.300 -0.015 0.000 1.143 322 R CA 1.861 57.958 56.100 -0.005 0.000 0.968 322 R CB -0.192 30.108 30.300 0.000 0.000 0.863 322 R HN 0.395 nan 8.270 nan 0.000 0.444 323 V N -2.175 117.717 119.914 -0.036 0.000 3.649 323 V HA 0.129 4.226 4.120 -0.039 0.000 0.275 323 V C 0.657 176.723 176.094 -0.047 0.000 1.281 323 V CA 0.714 62.985 62.300 -0.048 0.000 1.143 323 V CB -0.775 30.998 31.823 -0.083 0.000 0.892 323 V HN 0.526 nan 8.190 nan 0.000 0.441 324 N N 0.423 119.102 118.700 -0.036 0.000 2.783 324 N HA -0.174 4.542 4.740 -0.039 0.000 0.247 324 N C -0.170 175.325 175.510 -0.026 0.000 1.089 324 N CA 0.692 53.730 53.050 -0.020 0.000 0.690 324 N CB -0.622 37.859 38.487 -0.011 0.000 0.991 324 N HN 1.001 nan 8.380 nan 0.000 0.552 325 V N -0.604 119.279 119.914 -0.051 0.000 2.340 325 V HA 0.519 4.616 4.120 -0.039 0.000 0.277 325 V C -0.571 175.539 176.094 0.028 0.000 1.017 325 V CA -0.357 61.919 62.300 -0.039 0.000 0.820 325 V CB 1.435 33.179 31.823 -0.132 0.000 1.028 325 V HN 0.192 nan 8.190 nan 0.000 0.436 326 Q N 5.516 125.369 119.800 0.088 0.000 2.695 326 Q HA 0.472 4.789 4.340 -0.039 0.000 0.246 326 Q C -2.730 173.347 176.000 0.128 0.000 0.961 326 Q CA -1.456 54.429 55.803 0.136 0.000 0.708 326 Q CB 1.967 30.758 28.738 0.088 0.000 1.282 326 Q HN 0.655 nan 8.270 nan 0.000 0.482 327 P HA -0.038 nan 4.420 nan 0.000 0.266 327 P C -0.536 176.807 177.300 0.071 0.000 1.195 327 P CA -0.017 63.144 63.100 0.102 0.000 0.768 327 P CB 0.680 32.434 31.700 0.090 0.000 0.838 328 E N 1.454 121.683 120.200 0.047 0.000 2.384 328 E HA 0.153 4.480 4.350 -0.039 0.000 0.266 328 E C -0.023 176.594 176.600 0.029 0.000 1.012 328 E CA -0.148 56.274 56.400 0.037 0.000 0.901 328 E CB 0.332 30.049 29.700 0.029 0.000 0.967 328 E HN 0.334 nan 8.360 nan 0.000 0.435 329 L N 2.103 123.340 121.223 0.024 0.000 2.492 329 L HA 0.259 4.576 4.340 -0.039 0.000 0.263 329 L C 1.415 178.289 176.870 0.008 0.000 1.062 329 L CA -0.809 54.038 54.840 0.011 0.000 0.817 329 L CB 0.439 42.502 42.059 0.007 0.000 1.441 329 L HN 0.393 nan 8.230 nan 0.000 0.493 330 V N -0.633 119.279 119.914 -0.004 0.000 2.323 330 V HA -0.081 4.016 4.120 -0.039 0.000 0.244 330 V C 0.712 176.799 176.094 -0.012 0.000 1.041 330 V CA 1.642 63.939 62.300 -0.005 0.000 1.025 330 V CB 0.032 31.845 31.823 -0.016 0.000 0.656 330 V HN 1.004 nan 8.190 nan 0.000 0.451 331 S N 0.000 115.687 115.700 -0.022 0.000 2.498 331 S HA 0.000 4.447 4.470 -0.039 0.000 0.327 331 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 331 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 331 S HN 0.000 nan 8.310 nan 0.000 0.517