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 3bhn_1_A DATA FIRST_RESID 2 DATA SEQUENCE YKVGIVLFDD FTDVDFFLXN DLLGRTSDSW TVRILGTKPE HHSQLGXTVK DATA SEQUENCE TDGHVSEVKE QDVVLITSGY RGIPAALQDE NFXSALKLDP SRQLIGSICA DATA SEQUENCE GSFVLHELGL LKGKKLTTNP DAKAVLQGXG GDVQDLPLVI EGNIATAGGC DATA SEQUENCE LSLLYLVGWL AERLFDSVKR KQIQNQLIPA GQXEIFETLI SETIQSAESA DATA SEQUENCE YEYRSACESD AES 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 176.018 175.900 0.197 0.000 1.272 2 Y CA 0.000 58.215 58.100 0.191 0.000 1.940 2 Y CB 0.000 38.606 38.460 0.243 0.000 1.050 3 K N 2.056 122.628 120.400 0.286 0.000 2.253 3 K HA 0.688 5.008 4.320 -0.000 0.000 0.277 3 K C -1.258 175.410 176.600 0.113 0.000 1.053 3 K CA -0.692 55.696 56.287 0.170 0.000 0.892 3 K CB 1.597 34.161 32.500 0.106 0.000 1.102 3 K HN 0.307 nan 8.250 nan 0.000 0.469 4 V N 2.165 122.113 119.914 0.057 0.000 2.417 4 V HA 0.461 4.581 4.120 -0.000 0.000 0.291 4 V C 0.359 176.419 176.094 -0.056 0.000 1.024 4 V CA -0.860 61.399 62.300 -0.069 0.000 0.861 4 V CB 1.694 33.359 31.823 -0.263 0.000 0.985 4 V HN 0.912 nan 8.190 nan 0.000 0.436 5 G N 4.728 113.493 108.800 -0.058 0.000 2.417 5 G HA2 0.717 4.677 3.960 -0.000 0.000 0.320 5 G HA3 0.717 4.677 3.960 -0.000 0.000 0.320 5 G C -0.852 174.012 174.900 -0.061 0.000 1.204 5 G CA -0.526 44.546 45.100 -0.046 0.000 0.923 5 G HN 0.629 nan 8.290 nan 0.000 0.466 6 I N 2.469 123.007 120.570 -0.055 0.000 2.312 6 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 6 I C -0.125 175.962 176.117 -0.049 0.000 1.008 6 I CA -0.814 60.455 61.300 -0.052 0.000 1.226 6 I CB 1.977 39.955 38.000 -0.036 0.000 1.371 6 I HN 0.023 nan 8.210 nan 0.000 0.468 7 V N 7.567 127.462 119.914 -0.032 0.000 2.408 7 V HA 0.239 4.359 4.120 -0.000 0.000 0.267 7 V C 0.065 176.122 176.094 -0.061 0.000 1.047 7 V CA -0.228 62.074 62.300 0.003 0.000 0.937 7 V CB 1.229 33.092 31.823 0.066 0.000 0.999 7 V HN 0.386 nan 8.190 nan 0.000 0.472 8 L N 6.513 127.629 121.223 -0.179 0.000 2.303 8 L HA 0.904 5.243 4.340 -0.000 0.000 0.266 8 L C -0.672 175.845 176.870 -0.589 0.000 1.011 8 L CA -0.383 54.091 54.840 -0.610 0.000 0.818 8 L CB 1.949 43.602 42.059 -0.677 0.000 1.326 8 L HN 0.635 nan 8.230 nan 0.000 0.435 9 F N -1.920 117.696 119.950 -0.556 0.000 2.741 9 F HA 0.491 5.018 4.527 -0.000 0.000 0.311 9 F C -0.893 174.760 175.800 -0.246 0.000 1.149 9 F CA -1.394 56.203 58.000 -0.671 0.000 0.930 9 F CB 0.280 38.971 39.000 -0.515 0.000 1.312 9 F HN 0.261 nan 8.300 nan 0.000 0.450 10 D N 1.005 121.506 120.400 0.169 0.000 2.399 10 D HA 0.182 4.822 4.640 -0.000 0.000 0.241 10 D C -0.053 176.387 176.300 0.233 0.000 1.133 10 D CA 1.228 55.384 54.000 0.259 0.000 0.890 10 D CB 0.329 41.281 40.800 0.254 0.000 1.201 10 D HN 0.659 nan 8.370 nan 0.000 0.432 11 D N 0.333 120.783 120.400 0.083 0.000 2.907 11 D HA -0.211 4.429 4.640 -0.000 0.000 0.226 11 D C -0.057 176.286 176.300 0.071 0.000 1.141 11 D CA 0.386 54.393 54.000 0.013 0.000 0.779 11 D CB -1.736 39.100 40.800 0.059 0.000 1.095 11 D HN 0.363 nan 8.370 nan 0.000 0.430 12 F N -0.662 119.256 119.950 -0.054 0.000 2.450 12 F HA 0.425 4.952 4.527 0.000 0.000 0.339 12 F C 0.975 176.743 175.800 -0.053 0.000 1.146 12 F CA -0.627 57.276 58.000 -0.162 0.000 1.267 12 F CB 0.366 39.016 39.000 -0.584 0.000 1.178 12 F HN -0.232 nan 8.300 nan 0.000 0.585 13 T N 3.611 118.267 114.554 0.170 0.000 2.769 13 T HA 0.046 4.396 4.350 -0.000 0.000 0.293 13 T C 0.490 175.317 174.700 0.212 0.000 0.931 13 T CA 0.022 62.194 62.100 0.121 0.000 1.139 13 T CB 0.487 69.437 68.868 0.137 0.000 0.881 13 T HN 0.665 nan 8.240 nan 0.000 0.532 14 D N 2.319 122.801 120.400 0.137 0.000 2.106 14 D HA -0.139 4.501 4.640 -0.000 0.000 0.191 14 D C 2.143 178.698 176.300 0.424 0.000 0.997 14 D CA 0.771 54.975 54.000 0.340 0.000 0.834 14 D CB -0.141 40.847 40.800 0.314 0.000 0.956 14 D HN 0.361 nan 8.370 nan 0.000 0.448 15 V N 0.877 120.953 119.914 0.269 0.000 2.407 15 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 15 V C 1.198 177.396 176.094 0.174 0.000 1.055 15 V CA 1.975 64.410 62.300 0.225 0.000 1.049 15 V CB -0.294 31.606 31.823 0.130 0.000 0.662 15 V HN 0.097 nan 8.190 nan 0.000 0.455 16 D N -0.496 119.992 120.400 0.146 0.000 2.097 16 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 16 D C 1.810 178.133 176.300 0.039 0.000 0.989 16 D CA 1.701 55.754 54.000 0.088 0.000 0.827 16 D CB -0.403 40.454 40.800 0.095 0.000 0.966 16 D HN 0.570 nan 8.370 nan 0.000 0.456 17 F N 0.554 120.461 119.950 -0.072 0.000 2.075 17 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 17 F C 1.967 177.580 175.800 -0.311 0.000 1.113 17 F CA 1.245 59.076 58.000 -0.283 0.000 1.218 17 F CB -0.434 38.285 39.000 -0.469 0.000 0.984 17 F HN -0.172 nan 8.300 nan 0.000 0.472 18 F N 0.132 120.063 119.950 -0.031 0.000 2.186 18 F HA -0.037 4.489 4.527 -0.000 0.000 0.299 18 F C 1.364 177.065 175.800 -0.166 0.000 1.090 18 F CA 0.448 58.372 58.000 -0.127 0.000 1.307 18 F CB -1.117 37.925 39.000 0.070 0.000 1.019 18 F HN -0.031 nan 8.300 nan 0.000 0.489 22 D N 1.413 121.752 120.400 -0.102 0.000 2.097 22 D HA 0.035 4.675 4.640 -0.000 0.000 0.197 22 D C 2.268 178.567 176.300 -0.001 0.000 0.984 22 D CA 1.173 55.161 54.000 -0.021 0.000 0.826 22 D CB 0.133 40.935 40.800 0.003 0.000 0.973 22 D HN 0.259 nan 8.370 nan 0.000 0.460 23 L N 0.014 121.230 121.223 -0.010 0.000 2.012 23 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 23 L C 2.510 179.445 176.870 0.110 0.000 1.073 23 L CA 0.897 55.758 54.840 0.034 0.000 0.748 23 L CB -0.406 41.664 42.059 0.019 0.000 0.891 23 L HN 0.216 nan 8.230 nan 0.000 0.431 24 L N -0.740 120.529 121.223 0.076 0.000 2.131 24 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 24 L C 2.371 179.446 176.870 0.342 0.000 1.092 24 L CA 1.166 56.130 54.840 0.207 0.000 0.759 24 L CB -0.920 41.072 42.059 -0.112 0.000 0.903 24 L HN 0.332 nan 8.230 nan 0.000 0.435 25 G N -0.970 107.920 108.800 0.151 0.000 2.848 25 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.208 25 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.208 25 G C 1.519 176.471 174.900 0.087 0.000 1.152 25 G CA -0.165 45.008 45.100 0.122 0.000 0.789 25 G HN 0.113 nan 8.290 nan 0.000 0.531 26 R N 0.030 120.584 120.500 0.090 0.000 2.299 26 R HA 0.061 4.401 4.340 -0.000 0.000 0.197 26 R C 0.694 176.986 176.300 -0.014 0.000 0.971 26 R CA 0.261 56.381 56.100 0.033 0.000 1.030 26 R CB -0.403 29.915 30.300 0.030 0.000 0.932 26 R HN 0.301 nan 8.270 nan 0.000 0.477 27 T N -0.618 113.919 114.554 -0.027 0.000 2.841 27 T HA 0.256 4.606 4.350 -0.000 0.000 0.283 27 T C 0.726 175.335 174.700 -0.151 0.000 1.000 27 T CA -0.531 61.467 62.100 -0.170 0.000 0.977 27 T CB 1.470 70.102 68.868 -0.393 0.000 0.979 27 T HN 0.124 nan 8.240 nan 0.000 0.446 28 S N 2.082 117.690 115.700 -0.152 0.000 2.523 28 S HA 0.151 4.620 4.470 -0.000 0.000 0.217 28 S C 0.570 175.090 174.600 -0.133 0.000 0.996 28 S CA 0.066 58.207 58.200 -0.099 0.000 0.921 28 S CB 0.066 63.229 63.200 -0.062 0.000 0.829 28 S HN 0.820 nan 8.310 nan 0.000 0.495 29 D N 0.394 120.658 120.400 -0.228 0.000 2.623 29 D HA 0.373 5.013 4.640 -0.000 0.000 0.252 29 D C 0.649 176.760 176.300 -0.316 0.000 1.294 29 D CA -0.242 53.629 54.000 -0.215 0.000 0.824 29 D CB 0.192 40.878 40.800 -0.190 0.000 1.070 29 D HN 0.249 nan 8.370 nan 0.000 0.487 30 S N -0.628 114.795 115.700 -0.461 0.000 2.691 30 S HA 0.348 4.818 4.470 -0.000 0.000 0.241 30 S C -0.327 174.254 174.600 -0.031 0.000 1.077 30 S CA 0.045 57.882 58.200 -0.605 0.000 0.900 30 S CB 0.635 62.878 63.200 -1.595 0.000 0.805 30 S HN 0.515 nan 8.310 nan 0.000 0.529 31 W N 0.013 121.403 121.300 0.151 0.000 3.066 31 W HA 0.696 5.356 4.660 -0.000 0.000 0.330 31 W C -1.475 175.095 176.519 0.085 0.000 1.253 31 W CA -0.889 56.559 57.345 0.172 0.000 1.187 31 W CB 0.030 29.615 29.460 0.209 0.000 1.434 31 W HN -0.380 nan 8.180 nan 0.000 0.572 32 T N 2.058 116.836 114.554 0.374 0.000 2.758 32 T HA 0.550 4.900 4.350 -0.000 0.000 0.285 32 T C -0.860 173.937 174.700 0.161 0.000 0.981 32 T CA -0.428 61.803 62.100 0.218 0.000 0.965 32 T CB 1.107 70.058 68.868 0.138 0.000 0.927 32 T HN 0.363 nan 8.240 nan 0.000 0.448 33 V N 5.412 125.395 119.914 0.115 0.000 2.427 33 V HA 0.539 4.659 4.120 -0.000 0.000 0.286 33 V C 0.228 176.339 176.094 0.028 0.000 1.034 33 V CA -0.769 61.548 62.300 0.029 0.000 0.893 33 V CB 1.350 33.167 31.823 -0.011 0.000 0.982 33 V HN 0.718 nan 8.190 nan 0.000 0.452 34 R N 4.406 124.913 120.500 0.011 0.000 2.621 34 R HA 0.589 4.929 4.340 -0.000 0.000 0.292 34 R C -1.284 175.020 176.300 0.006 0.000 0.969 34 R CA -0.893 55.218 56.100 0.018 0.000 0.887 34 R CB 2.122 32.436 30.300 0.023 0.000 1.180 34 R HN 0.467 nan 8.270 nan 0.000 0.450 35 I N 4.923 125.503 120.570 0.016 0.000 2.337 35 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 35 I C -0.006 176.110 176.117 -0.002 0.000 1.046 35 I CA -0.220 61.081 61.300 0.001 0.000 1.324 35 I CB 0.445 38.446 38.000 0.001 0.000 1.409 35 I HN 0.441 nan 8.210 nan 0.000 0.494 36 L N 6.142 127.355 121.223 -0.017 0.000 2.322 36 L HA 0.852 5.192 4.340 -0.000 0.000 0.281 36 L C 0.519 177.398 176.870 0.014 0.000 1.014 36 L CA -0.296 54.542 54.840 -0.003 0.000 0.815 36 L CB 1.964 44.005 42.059 -0.031 0.000 1.247 36 L HN 0.735 nan 8.230 nan 0.000 0.421 37 G N -0.077 108.772 108.800 0.081 0.000 2.749 37 G HA2 0.441 4.401 3.960 -0.000 0.000 0.300 37 G HA3 0.441 4.401 3.960 -0.000 0.000 0.300 37 G C 0.164 175.214 174.900 0.249 0.000 1.352 37 G CA 0.283 45.521 45.100 0.230 0.000 0.789 37 G HN 0.499 nan 8.290 nan 0.000 0.509 38 T N -2.430 112.416 114.554 0.487 0.000 3.040 38 T HA 0.392 4.742 4.350 -0.000 0.000 0.250 38 T C 0.585 175.447 174.700 0.271 0.000 1.058 38 T CA 0.367 62.686 62.100 0.366 0.000 0.988 38 T CB 0.065 69.151 68.868 0.363 0.000 0.993 38 T HN 0.337 nan 8.240 nan 0.000 0.519 39 K N 0.816 121.274 120.400 0.098 0.000 2.443 39 K HA 0.429 4.749 4.320 -0.000 0.000 0.251 39 K C -2.493 173.997 176.600 -0.184 0.000 0.972 39 K CA -2.479 53.726 56.287 -0.136 0.000 0.833 39 K CB 2.145 34.447 32.500 -0.330 0.000 1.317 39 K HN -0.361 nan 8.250 nan 0.000 0.441 40 P HA -0.162 nan 4.420 nan 0.000 0.216 40 P C -0.789 176.421 177.300 -0.150 0.000 1.150 40 P CA 1.453 64.499 63.100 -0.090 0.000 0.843 40 P CB 0.332 32.001 31.700 -0.052 0.000 0.787 41 E N -2.211 117.831 120.200 -0.262 0.000 2.314 41 E HA 0.311 4.661 4.350 -0.000 0.000 0.272 41 E C -0.615 175.639 176.600 -0.576 0.000 0.884 41 E CA -0.683 55.520 56.400 -0.328 0.000 0.753 41 E CB 1.592 31.128 29.700 -0.274 0.000 1.213 41 E HN 0.118 nan 8.360 nan 0.000 0.432 42 H N 0.915 119.832 119.070 -0.255 0.000 2.621 42 H HA 0.389 4.945 4.556 -0.000 0.000 0.360 42 H C -0.564 174.571 175.328 -0.321 0.000 1.163 42 H CA -0.481 55.442 56.048 -0.208 0.000 1.194 42 H CB 1.373 31.098 29.762 -0.063 0.000 1.649 42 H HN 0.456 nan 8.280 nan 0.000 0.532 43 H N 0.460 119.651 119.070 0.202 0.000 2.492 43 H HA 0.195 4.751 4.556 -0.000 0.000 0.345 43 H C 0.453 175.630 175.328 -0.252 0.000 1.136 43 H CA -0.578 55.487 56.048 0.027 0.000 1.202 43 H CB 1.877 31.635 29.762 -0.006 0.000 1.524 43 H HN 0.628 nan 8.280 nan 0.000 0.506 44 S N 0.898 116.252 115.700 -0.578 0.000 2.641 44 S HA -0.085 4.385 4.470 -0.000 0.000 0.261 44 S C 1.484 175.802 174.600 -0.470 0.000 1.257 44 S CA -0.060 57.404 58.200 -1.227 0.000 0.983 44 S CB 1.596 64.130 63.200 -1.111 0.000 0.990 44 S HN 0.627 nan 8.310 nan 0.000 0.572 45 Q N 0.049 119.619 119.800 -0.383 0.000 2.181 45 Q HA -0.005 4.335 4.340 -0.000 0.000 0.205 45 Q C 1.659 177.599 176.000 -0.100 0.000 0.980 45 Q CA 1.782 57.496 55.803 -0.149 0.000 0.862 45 Q CB -1.090 27.602 28.738 -0.078 0.000 0.905 45 Q HN 0.745 nan 8.270 nan 0.000 0.429 46 L N -0.165 120.994 121.223 -0.107 0.000 2.591 46 L HA 0.374 4.714 4.340 -0.000 0.000 0.228 46 L C 1.389 178.234 176.870 -0.041 0.000 1.133 46 L CA 0.257 55.066 54.840 -0.052 0.000 0.880 46 L CB -0.600 41.446 42.059 -0.022 0.000 1.033 46 L HN 0.616 nan 8.230 nan 0.000 0.450 50 V N 3.682 123.598 119.914 0.003 0.000 2.448 50 V HA 0.456 4.576 4.120 -0.000 0.000 0.295 50 V C 0.089 176.139 176.094 -0.074 0.000 1.025 50 V CA -0.983 61.305 62.300 -0.021 0.000 0.859 50 V CB 1.876 33.586 31.823 -0.188 0.000 0.988 50 V HN 0.706 nan 8.190 nan 0.000 0.431 51 K N 2.593 122.974 120.400 -0.031 0.000 2.298 51 K HA 0.406 4.726 4.320 -0.000 0.000 0.280 51 K C 0.494 177.078 176.600 -0.027 0.000 1.032 51 K CA -0.225 56.040 56.287 -0.036 0.000 0.958 51 K CB 0.852 33.349 32.500 -0.005 0.000 0.978 51 K HN 0.866 nan 8.250 nan 0.000 0.472 52 T N -1.127 113.411 114.554 -0.027 0.000 2.910 52 T HA 0.135 4.485 4.350 -0.000 0.000 0.293 52 T C 0.381 175.091 174.700 0.018 0.000 1.015 52 T CA -0.799 61.304 62.100 0.006 0.000 1.094 52 T CB 0.999 69.889 68.868 0.038 0.000 0.968 52 T HN 0.413 nan 8.240 nan 0.000 0.521 53 D N 1.547 121.962 120.400 0.026 0.000 2.305 53 D HA 0.233 4.873 4.640 -0.000 0.000 0.206 53 D C 1.051 177.375 176.300 0.040 0.000 0.974 53 D CA 0.672 54.691 54.000 0.031 0.000 0.871 53 D CB 0.379 41.198 40.800 0.032 0.000 0.947 53 D HN 0.869 nan 8.370 nan 0.000 0.516 54 G N -1.271 107.560 108.800 0.052 0.000 2.548 54 G HA2 0.139 4.099 3.960 -0.000 0.000 0.301 54 G HA3 0.139 4.099 3.960 -0.000 0.000 0.301 54 G C -1.568 173.403 174.900 0.118 0.000 1.349 54 G CA -0.758 44.389 45.100 0.078 0.000 0.792 54 G HN 0.051 nan 8.290 nan 0.000 0.481 55 H N -0.110 118.977 119.070 0.028 0.000 2.551 55 H HA 0.250 4.806 4.556 -0.000 0.000 0.358 55 H C 2.021 177.363 175.328 0.025 0.000 1.151 55 H CA 0.216 56.286 56.048 0.038 0.000 1.374 55 H CB 1.922 31.702 29.762 0.029 0.000 1.473 55 H HN 0.375 nan 8.280 nan 0.000 0.574 56 V N 1.710 121.325 119.914 -0.498 0.000 2.453 56 V HA -0.295 3.825 4.120 -0.000 0.000 0.252 56 V C 2.293 178.226 176.094 -0.268 0.000 1.068 56 V CA 2.022 64.090 62.300 -0.387 0.000 1.070 56 V CB -1.380 30.168 31.823 -0.458 0.000 0.664 56 V HN 0.766 nan 8.190 nan 0.000 0.461 57 S N 0.916 116.502 115.700 -0.191 0.000 2.420 57 S HA -0.273 4.197 4.470 -0.000 0.000 0.237 57 S C 1.673 176.288 174.600 0.026 0.000 1.023 57 S CA 1.760 59.983 58.200 0.038 0.000 0.991 57 S CB -0.857 62.499 63.200 0.260 0.000 0.792 57 S HN 0.797 nan 8.310 nan 0.000 0.488 58 E N 1.328 121.547 120.200 0.031 0.000 2.516 58 E HA -0.016 4.333 4.350 -0.000 0.000 0.199 58 E C 2.012 178.610 176.600 -0.003 0.000 1.069 58 E CA 0.680 57.095 56.400 0.025 0.000 0.876 58 E CB -0.437 29.288 29.700 0.042 0.000 0.843 58 E HN 0.716 nan 8.360 nan 0.000 0.530 59 V N -0.463 119.431 119.914 -0.033 0.000 2.453 59 V HA -0.301 3.819 4.120 -0.000 0.000 0.252 59 V C 2.165 178.246 176.094 -0.021 0.000 1.068 59 V CA 1.829 64.106 62.300 -0.039 0.000 1.070 59 V CB -0.498 31.283 31.823 -0.071 0.000 0.664 59 V HN 0.033 nan 8.190 nan 0.000 0.461 60 K N 0.819 121.210 120.400 -0.015 0.000 2.218 60 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 60 K C 1.972 178.575 176.600 0.005 0.000 1.046 60 K CA 1.898 58.182 56.287 -0.005 0.000 0.933 60 K CB -0.227 32.273 32.500 0.001 0.000 0.728 60 K HN 0.698 nan 8.250 nan 0.000 0.454 61 E N 0.127 120.333 120.200 0.010 0.000 2.472 61 E HA 0.003 4.353 4.350 -0.000 0.000 0.196 61 E C -0.115 176.500 176.600 0.025 0.000 1.033 61 E CA 0.163 56.574 56.400 0.019 0.000 0.886 61 E CB 0.254 29.968 29.700 0.022 0.000 0.944 61 E HN 0.314 nan 8.360 nan 0.000 0.492 62 Q N 0.935 120.746 119.800 0.018 0.000 2.260 62 Q HA 0.130 4.470 4.340 -0.000 0.000 0.242 62 Q C 0.544 176.562 176.000 0.030 0.000 0.932 62 Q CA -0.037 55.781 55.803 0.025 0.000 0.891 62 Q CB 1.073 29.814 28.738 0.004 0.000 1.222 62 Q HN 0.006 nan 8.270 nan 0.000 0.453 63 D N -0.059 120.376 120.400 0.058 0.000 2.249 63 D HA 0.035 4.675 4.640 -0.000 0.000 0.205 63 D C 0.046 176.332 176.300 -0.024 0.000 0.962 63 D CA 0.769 54.800 54.000 0.052 0.000 0.860 63 D CB 0.788 41.690 40.800 0.170 0.000 0.955 63 D HN 0.126 nan 8.370 nan 0.000 0.505 64 V N 1.211 121.106 119.914 -0.033 0.000 2.686 64 V HA 0.308 4.428 4.120 -0.000 0.000 0.306 64 V C -0.349 175.711 176.094 -0.058 0.000 1.065 64 V CA -0.807 61.448 62.300 -0.075 0.000 0.894 64 V CB 2.906 34.639 31.823 -0.150 0.000 1.004 64 V HN -0.283 nan 8.190 nan 0.000 0.424 65 V N 6.036 125.928 119.914 -0.038 0.000 2.487 65 V HA 0.571 4.691 4.120 -0.000 0.000 0.298 65 V C -0.528 175.555 176.094 -0.019 0.000 1.028 65 V CA -0.471 61.809 62.300 -0.032 0.000 0.860 65 V CB 1.801 33.609 31.823 -0.025 0.000 0.991 65 V HN 0.659 nan 8.190 nan 0.000 0.427 66 L N 5.503 126.707 121.223 -0.031 0.000 2.356 66 L HA 0.605 4.945 4.340 -0.000 0.000 0.277 66 L C -0.834 176.043 176.870 0.011 0.000 0.996 66 L CA -0.673 54.159 54.840 -0.014 0.000 0.822 66 L CB 2.056 44.082 42.059 -0.054 0.000 1.256 66 L HN 0.397 nan 8.230 nan 0.000 0.413 67 I N 2.058 122.659 120.570 0.051 0.000 2.315 67 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 67 I C 0.969 177.156 176.117 0.117 0.000 1.006 67 I CA -0.204 61.165 61.300 0.115 0.000 1.265 67 I CB 1.255 39.348 38.000 0.155 0.000 1.387 67 I HN 0.644 nan 8.210 nan 0.000 0.475 68 T N 3.079 117.698 114.554 0.109 0.000 2.698 68 T HA 0.458 4.808 4.350 -0.000 0.000 0.295 68 T C 0.493 175.332 174.700 0.231 0.000 1.007 68 T CA -0.594 61.545 62.100 0.064 0.000 0.980 68 T CB 1.035 69.807 68.868 -0.160 0.000 1.036 68 T HN 0.669 nan 8.240 nan 0.000 0.526 69 S N -1.572 114.250 115.700 0.203 0.000 2.689 69 S HA 0.881 5.351 4.470 -0.000 0.000 0.306 69 S C -0.197 174.602 174.600 0.333 0.000 1.104 69 S CA -0.544 57.804 58.200 0.247 0.000 0.973 69 S CB 1.541 64.816 63.200 0.125 0.000 1.121 69 S HN 1.688 nan 8.310 nan 0.000 0.523 70 G N -0.276 108.677 108.800 0.255 0.000 2.405 70 G HA2 0.347 4.307 3.960 -0.000 0.000 0.312 70 G HA3 0.347 4.307 3.960 -0.000 0.000 0.312 70 G C -0.630 174.337 174.900 0.112 0.000 1.579 70 G CA -0.611 44.638 45.100 0.247 0.000 0.933 70 G HN 0.717 nan 8.290 nan 0.000 0.628 71 Y N 2.309 122.603 120.300 -0.010 0.000 2.089 71 Y HA -0.113 4.437 4.550 -0.000 0.000 0.282 71 Y C 2.959 178.824 175.900 -0.058 0.000 1.139 71 Y CA 2.735 60.803 58.100 -0.053 0.000 1.123 71 Y CB 0.173 38.617 38.460 -0.028 0.000 0.980 71 Y HN 0.419 nan 8.280 nan 0.000 0.493 72 R N -0.552 119.906 120.500 -0.071 0.000 2.127 72 R HA 0.142 4.482 4.340 -0.000 0.000 0.217 72 R C 2.543 178.773 176.300 -0.117 0.000 1.074 72 R CA 0.625 56.631 56.100 -0.156 0.000 0.991 72 R CB -1.642 28.638 30.300 -0.033 0.000 0.895 72 R HN 0.658 nan 8.270 nan 0.000 0.450 73 G N 1.262 110.057 108.800 -0.008 0.000 2.418 73 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 73 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 73 G C 1.406 176.062 174.900 -0.407 0.000 1.158 73 G CA 0.731 45.844 45.100 0.021 0.000 0.771 73 G HN 0.290 nan 8.290 nan 0.000 0.545 74 I N 1.764 122.091 120.570 -0.405 0.000 2.163 74 I HA -0.057 4.113 4.170 -0.000 0.000 0.240 74 I C -0.019 175.855 176.117 -0.405 0.000 1.081 74 I CA 1.166 62.113 61.300 -0.588 0.000 1.353 74 I CB -1.629 36.103 38.000 -0.446 0.000 1.054 74 I HN 0.097 nan 8.210 nan 0.000 0.407 75 P HA -0.149 nan 4.420 nan 0.000 0.216 75 P C 1.651 178.841 177.300 -0.183 0.000 1.153 75 P CA 1.991 64.990 63.100 -0.169 0.000 0.858 75 P CB -0.034 31.571 31.700 -0.159 0.000 0.789 76 A N -0.049 122.637 122.820 -0.222 0.000 1.908 76 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 76 A C 2.337 179.749 177.584 -0.286 0.000 1.181 76 A CA 2.236 54.151 52.037 -0.203 0.000 0.627 76 A CB -1.615 17.284 19.000 -0.168 0.000 0.818 76 A HN 0.207 nan 8.150 nan 0.000 0.445 77 A N -0.313 122.201 122.820 -0.509 0.000 1.902 77 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 77 A C 2.133 179.512 177.584 -0.341 0.000 1.181 77 A CA 1.444 53.020 52.037 -0.767 0.000 0.623 77 A CB -0.596 17.547 19.000 -1.429 0.000 0.818 77 A HN 0.479 nan 8.150 nan 0.000 0.443 78 L N -1.029 120.074 121.223 -0.201 0.000 2.131 78 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 78 L C 2.540 179.405 176.870 -0.007 0.000 1.092 78 L CA 1.343 56.168 54.840 -0.026 0.000 0.759 78 L CB -0.435 41.628 42.059 0.007 0.000 0.903 78 L HN 0.471 nan 8.230 nan 0.000 0.435 79 Q N -1.015 118.755 119.800 -0.049 0.000 2.451 79 Q HA -0.045 4.295 4.340 -0.000 0.000 0.206 79 Q C 0.176 176.172 176.000 -0.006 0.000 0.947 79 Q CA 0.097 55.885 55.803 -0.024 0.000 0.937 79 Q CB 0.171 28.886 28.738 -0.038 0.000 1.025 79 Q HN 0.209 nan 8.270 nan 0.000 0.511 80 D N 0.512 120.909 120.400 -0.004 0.000 2.411 80 D HA 0.083 4.723 4.640 -0.000 0.000 0.225 80 D C 0.938 177.309 176.300 0.118 0.000 1.156 80 D CA 0.254 54.283 54.000 0.048 0.000 0.874 80 D CB 0.952 41.763 40.800 0.018 0.000 1.034 80 D HN 0.271 nan 8.370 nan 0.000 0.502 81 E N 3.672 123.922 120.200 0.084 0.000 2.118 81 E HA -0.298 4.052 4.350 -0.000 0.000 0.195 81 E C 1.630 178.287 176.600 0.094 0.000 0.992 81 E CA 1.581 58.027 56.400 0.077 0.000 0.804 81 E CB -0.822 28.908 29.700 0.050 0.000 0.741 81 E HN 0.600 nan 8.360 nan 0.000 0.458 82 N N -0.749 118.021 118.700 0.116 0.000 2.043 82 N HA -0.069 4.671 4.740 -0.000 0.000 0.193 82 N C 0.759 176.356 175.510 0.146 0.000 1.037 82 N CA 1.130 54.260 53.050 0.133 0.000 0.851 82 N CB -0.458 38.123 38.487 0.156 0.000 1.027 82 N HN 0.478 nan 8.380 nan 0.000 0.422 86 A N 1.690 124.457 122.820 -0.089 0.000 2.066 86 A HA 0.473 4.793 4.320 -0.000 0.000 0.218 86 A C 1.082 178.574 177.584 -0.154 0.000 1.157 86 A CA 0.645 52.618 52.037 -0.107 0.000 0.670 86 A CB -0.529 18.373 19.000 -0.162 0.000 0.804 86 A HN 0.585 nan 8.150 nan 0.000 0.453 87 L N 1.681 122.778 121.223 -0.211 0.000 2.399 87 L HA 0.142 4.482 4.340 -0.000 0.000 0.257 87 L C -0.475 176.327 176.870 -0.112 0.000 1.236 87 L CA -0.314 54.405 54.840 -0.202 0.000 1.144 87 L CB 0.095 41.983 42.059 -0.285 0.000 1.379 87 L HN 0.064 nan 8.230 nan 0.000 0.414 88 K N 4.176 124.528 120.400 -0.079 0.000 2.257 88 K HA 0.480 4.800 4.320 -0.000 0.000 0.270 88 K C -0.457 176.119 176.600 -0.040 0.000 1.098 88 K CA -0.116 56.142 56.287 -0.048 0.000 0.943 88 K CB 1.233 33.714 32.500 -0.033 0.000 1.316 88 K HN 0.416 nan 8.250 nan 0.000 0.447 89 L N 1.366 122.567 121.223 -0.037 0.000 2.331 89 L HA 0.382 4.722 4.340 -0.000 0.000 0.275 89 L C 0.011 176.872 176.870 -0.015 0.000 1.022 89 L CA -0.823 54.002 54.840 -0.026 0.000 0.812 89 L CB 1.401 43.444 42.059 -0.026 0.000 1.257 89 L HN 0.357 nan 8.230 nan 0.000 0.435 90 D N 3.166 123.561 120.400 -0.009 0.000 2.389 90 D HA 0.268 4.908 4.640 -0.000 0.000 0.256 90 D C -1.938 174.363 176.300 0.001 0.000 1.239 90 D CA -1.909 52.089 54.000 -0.004 0.000 0.925 90 D CB 1.880 42.678 40.800 -0.003 0.000 1.145 90 D HN 0.095 nan 8.370 nan 0.000 0.542 91 P HA -0.131 nan 4.420 nan 0.000 0.223 91 P C 1.221 178.527 177.300 0.009 0.000 1.144 91 P CA 0.744 63.851 63.100 0.011 0.000 0.783 91 P CB 0.110 31.819 31.700 0.015 0.000 0.771 92 S N -1.439 114.266 115.700 0.008 0.000 2.453 92 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 92 S C 1.755 176.356 174.600 0.002 0.000 1.005 92 S CA 0.381 58.586 58.200 0.008 0.000 0.949 92 S CB -0.500 62.705 63.200 0.009 0.000 0.774 92 S HN 0.011 nan 8.310 nan 0.000 0.510 93 R N 0.540 121.040 120.500 -0.000 0.000 2.531 93 R HA 0.420 4.760 4.340 -0.000 0.000 0.316 93 R C 0.088 176.384 176.300 -0.007 0.000 0.955 93 R CA 0.222 56.322 56.100 -0.001 0.000 1.120 93 R CB 0.019 30.322 30.300 0.004 0.000 1.361 93 R HN 0.931 nan 8.270 nan 0.000 0.534 94 Q N -0.508 119.284 119.800 -0.013 0.000 2.435 94 Q HA 0.481 4.821 4.340 -0.000 0.000 0.282 94 Q C -1.223 174.761 176.000 -0.026 0.000 1.020 94 Q CA -0.857 54.931 55.803 -0.025 0.000 0.820 94 Q CB 1.397 30.127 28.738 -0.013 0.000 1.436 94 Q HN 0.099 nan 8.270 nan 0.000 0.395 95 L N 2.225 123.413 121.223 -0.059 0.000 2.349 95 L HA 0.515 4.855 4.340 -0.000 0.000 0.275 95 L C -0.378 176.524 176.870 0.054 0.000 1.115 95 L CA -0.502 54.323 54.840 -0.024 0.000 0.820 95 L CB 0.608 42.550 42.059 -0.194 0.000 1.135 95 L HN 0.547 nan 8.230 nan 0.000 0.445 96 I N 2.224 122.883 120.570 0.149 0.000 2.466 96 I HA 0.616 4.786 4.170 -0.000 0.000 0.289 96 I C 0.239 176.438 176.117 0.136 0.000 1.026 96 I CA -0.251 61.109 61.300 0.100 0.000 1.078 96 I CB 2.044 40.076 38.000 0.054 0.000 1.249 96 I HN 0.637 nan 8.210 nan 0.000 0.429 97 G N 3.077 111.936 108.800 0.098 0.000 2.680 97 G HA2 0.808 4.768 3.960 -0.000 0.000 0.290 97 G HA3 0.808 4.768 3.960 -0.000 0.000 0.290 97 G C -1.362 173.562 174.900 0.041 0.000 1.355 97 G CA -0.564 44.577 45.100 0.068 0.000 0.903 97 G HN 0.630 nan 8.290 nan 0.000 0.474 98 S N -1.290 114.425 115.700 0.026 0.000 2.579 98 S HA 0.744 5.214 4.470 -0.000 0.000 0.272 98 S C -1.550 173.074 174.600 0.040 0.000 1.141 98 S CA -0.692 57.536 58.200 0.047 0.000 0.843 98 S CB 1.991 65.232 63.200 0.069 0.000 1.122 98 S HN 1.145 nan 8.310 nan 0.000 0.468 99 I N 1.122 121.724 120.570 0.053 0.000 2.569 99 I HA 0.702 4.872 4.170 -0.000 0.000 0.296 99 I C 0.630 176.783 176.117 0.061 0.000 1.028 99 I CA 0.213 61.543 61.300 0.049 0.000 1.082 99 I CB 0.836 38.858 38.000 0.036 0.000 1.264 99 I HN 1.218 nan 8.210 nan 0.000 0.429 100 C N 3.512 122.846 119.300 0.057 0.000 0.187 100 C HA -0.325 4.135 4.460 -0.000 0.000 0.018 100 C C 2.174 177.184 174.990 0.034 0.000 0.174 100 C CA 0.969 60.018 59.018 0.051 0.000 0.500 100 C CB -1.936 25.830 27.740 0.044 0.000 3.212 100 C HN 1.032 nan 8.230 nan 0.000 1.118 101 A N 1.168 123.947 122.820 -0.070 0.000 2.209 101 A HA 0.331 4.651 4.320 -0.000 0.000 0.212 101 A C 2.067 179.561 177.584 -0.150 0.000 1.158 101 A CA 2.253 54.088 52.037 -0.336 0.000 0.742 101 A CB -1.034 17.532 19.000 -0.722 0.000 0.790 101 A HN 1.758 nan 8.150 nan 0.000 0.472 102 G N 0.752 109.571 108.800 0.032 0.000 2.507 102 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.221 102 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.221 102 G C 1.828 176.822 174.900 0.157 0.000 1.119 102 G CA 1.580 46.751 45.100 0.119 0.000 0.751 102 G HN 0.865 nan 8.290 nan 0.000 0.574 103 S N 0.172 115.982 115.700 0.184 0.000 2.474 103 S HA -0.016 4.454 4.470 -0.000 0.000 0.235 103 S C 1.962 176.752 174.600 0.317 0.000 0.997 103 S CA 0.796 59.122 58.200 0.210 0.000 0.949 103 S CB -0.432 62.868 63.200 0.167 0.000 0.766 103 S HN 0.161 nan 8.310 nan 0.000 0.517 104 F N 2.117 122.097 119.950 0.049 0.000 2.134 104 F HA -0.007 4.520 4.527 -0.000 0.000 0.299 104 F C 2.593 178.447 175.800 0.089 0.000 1.097 104 F CA -0.110 57.925 58.000 0.059 0.000 1.264 104 F CB -1.241 37.766 39.000 0.012 0.000 1.001 104 F HN 0.083 nan 8.300 nan 0.000 0.479 105 V N 0.312 120.388 119.914 0.271 0.000 2.261 105 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 105 V C 2.522 178.696 176.094 0.133 0.000 1.047 105 V CA 1.657 64.066 62.300 0.181 0.000 1.015 105 V CB -0.842 31.091 31.823 0.183 0.000 0.642 105 V HN 0.278 nan 8.190 nan 0.000 0.446 106 L N -0.541 120.761 121.223 0.132 0.000 2.046 106 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 106 L C 2.610 179.530 176.870 0.083 0.000 1.077 106 L CA 2.187 57.078 54.840 0.086 0.000 0.747 106 L CB -0.920 41.186 42.059 0.079 0.000 0.896 106 L HN 0.473 nan 8.230 nan 0.000 0.432 107 H N 0.470 119.557 119.070 0.029 0.000 2.290 107 H HA -0.170 4.386 4.556 -0.000 0.000 0.298 107 H C 2.154 177.478 175.328 -0.007 0.000 1.087 107 H CA 1.809 57.854 56.048 -0.005 0.000 1.291 107 H CB 0.156 29.893 29.762 -0.042 0.000 1.369 107 H HN 0.162 nan 8.280 nan 0.000 0.492 108 E N 0.320 120.499 120.200 -0.035 0.000 2.274 108 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 108 E C 2.349 178.897 176.600 -0.086 0.000 0.996 108 E CA 0.505 56.848 56.400 -0.096 0.000 0.840 108 E CB -0.052 29.668 29.700 0.034 0.000 0.772 108 E HN 0.566 nan 8.360 nan 0.000 0.491 109 L N -0.274 120.919 121.223 -0.049 0.000 2.465 109 L HA -0.018 4.322 4.340 -0.000 0.000 0.224 109 L C 1.535 178.362 176.870 -0.072 0.000 1.145 109 L CA 0.713 55.524 54.840 -0.048 0.000 0.834 109 L CB -0.334 41.708 42.059 -0.029 0.000 0.944 109 L HN 0.241 nan 8.230 nan 0.000 0.451 110 G N -0.353 108.375 108.800 -0.119 0.000 2.157 110 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.248 110 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.248 110 G C 0.779 175.637 174.900 -0.069 0.000 0.979 110 G CA 0.314 45.344 45.100 -0.117 0.000 0.650 110 G HN 0.319 nan 8.290 nan 0.000 0.529 111 L N -0.699 120.497 121.223 -0.045 0.000 2.376 111 L HA 0.261 4.601 4.340 -0.000 0.000 0.219 111 L C 1.890 178.759 176.870 -0.003 0.000 1.133 111 L CA 0.902 55.732 54.840 -0.017 0.000 0.816 111 L CB -0.003 42.053 42.059 -0.005 0.000 0.933 111 L HN 0.308 nan 8.230 nan 0.000 0.449 112 L N -0.824 120.400 121.223 0.003 0.000 3.218 112 L HA 0.109 4.449 4.340 -0.000 0.000 0.279 112 L C 0.369 177.262 176.870 0.037 0.000 1.287 112 L CA -0.243 54.616 54.840 0.032 0.000 1.024 112 L CB 0.593 42.693 42.059 0.067 0.000 1.409 112 L HN -0.193 nan 8.230 nan 0.000 0.580 113 K N 0.657 121.058 120.400 0.003 0.000 2.412 113 K HA 0.327 4.647 4.320 -0.000 0.000 0.284 113 K C 1.232 177.843 176.600 0.019 0.000 1.046 113 K CA 0.867 57.154 56.287 0.000 0.000 0.999 113 K CB 0.193 32.679 32.500 -0.023 0.000 0.941 113 K HN 0.671 nan 8.250 nan 0.000 0.474 114 G N 2.662 111.480 108.800 0.030 0.000 2.155 114 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.257 114 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.257 114 G C 0.031 174.953 174.900 0.036 0.000 0.983 114 G CA 0.696 45.813 45.100 0.029 0.000 0.676 114 G HN 0.604 nan 8.290 nan 0.000 0.528 115 K N -0.365 120.061 120.400 0.043 0.000 2.313 115 K HA 0.617 4.937 4.320 -0.000 0.000 0.235 115 K C 0.279 176.904 176.600 0.042 0.000 1.035 115 K CA -0.828 55.486 56.287 0.046 0.000 0.868 115 K CB 1.180 33.706 32.500 0.043 0.000 1.232 115 K HN 0.092 nan 8.250 nan 0.000 0.459 116 K N 1.240 121.662 120.400 0.038 0.000 2.087 116 K HA 0.535 4.855 4.320 -0.000 0.000 0.255 116 K C 0.069 176.673 176.600 0.006 0.000 0.988 116 K CA -0.711 55.589 56.287 0.022 0.000 0.915 116 K CB 0.593 33.109 32.500 0.027 0.000 1.043 116 K HN 0.441 nan 8.250 nan 0.000 0.457 117 L N -2.527 118.693 121.223 -0.006 0.000 2.801 117 L HA 0.637 4.977 4.340 -0.000 0.000 0.264 117 L C -0.343 176.519 176.870 -0.012 0.000 1.086 117 L CA -0.787 54.045 54.840 -0.012 0.000 0.920 117 L CB 1.090 43.151 42.059 0.003 0.000 1.529 117 L HN 0.581 nan 8.230 nan 0.000 0.399 118 T N -1.516 113.037 114.554 -0.001 0.000 2.887 118 T HA 0.867 5.217 4.350 -0.000 0.000 0.292 118 T C -0.922 173.810 174.700 0.053 0.000 1.087 118 T CA 0.477 62.587 62.100 0.016 0.000 1.009 118 T CB 1.824 70.698 68.868 0.009 0.000 1.203 118 T HN 1.222 nan 8.240 nan 0.000 0.518 119 T N 0.909 115.508 114.554 0.074 0.000 2.665 119 T HA 0.405 4.755 4.350 -0.000 0.000 0.303 119 T C -1.435 173.322 174.700 0.095 0.000 1.334 119 T CA -0.791 61.379 62.100 0.118 0.000 1.011 119 T CB 0.842 69.847 68.868 0.227 0.000 1.573 119 T HN 0.872 nan 8.240 nan 0.000 0.492 120 N N 1.840 120.597 118.700 0.095 0.000 2.492 120 N HA 0.137 4.877 4.740 -0.000 0.000 0.260 120 N C -2.162 173.395 175.510 0.079 0.000 1.215 120 N CA -0.857 52.238 53.050 0.075 0.000 0.923 120 N CB 0.644 39.168 38.487 0.062 0.000 1.092 120 N HN 0.260 nan 8.380 nan 0.000 0.448 121 P HA -0.143 nan 4.420 nan 0.000 0.217 121 P C 0.459 177.796 177.300 0.060 0.000 1.151 121 P CA 1.425 64.557 63.100 0.053 0.000 0.849 121 P CB 0.195 31.919 31.700 0.040 0.000 0.787 122 D N -1.424 119.014 120.400 0.063 0.000 2.312 122 D HA -0.019 4.621 4.640 -0.000 0.000 0.211 122 D C 1.651 178.019 176.300 0.112 0.000 0.964 122 D CA 0.937 54.980 54.000 0.072 0.000 0.877 122 D CB -0.368 40.465 40.800 0.056 0.000 0.924 122 D HN 0.147 nan 8.370 nan 0.000 0.515 123 A N 0.185 123.088 122.820 0.139 0.000 2.267 123 A HA 0.027 4.347 4.320 -0.000 0.000 0.213 123 A C 1.940 179.651 177.584 0.212 0.000 1.192 123 A CA 0.142 52.317 52.037 0.229 0.000 0.851 123 A CB -0.040 19.118 19.000 0.264 0.000 0.881 123 A HN 0.066 nan 8.150 nan 0.000 0.494 124 K N 0.561 121.032 120.400 0.118 0.000 2.032 124 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 124 K C 2.039 178.645 176.600 0.011 0.000 1.048 124 K CA 1.480 57.800 56.287 0.056 0.000 0.927 124 K CB -0.334 32.187 32.500 0.035 0.000 0.712 124 K HN 0.316 nan 8.250 nan 0.000 0.441 125 A N 0.607 123.442 122.820 0.025 0.000 1.902 125 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 125 A C 2.258 179.829 177.584 -0.021 0.000 1.181 125 A CA 1.672 53.710 52.037 0.002 0.000 0.623 125 A CB -0.623 18.388 19.000 0.018 0.000 0.818 125 A HN 0.197 nan 8.150 nan 0.000 0.443 126 V N -0.427 119.493 119.914 0.010 0.000 2.307 126 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 126 V C 2.469 178.438 176.094 -0.208 0.000 1.045 126 V CA 1.883 64.167 62.300 -0.027 0.000 1.024 126 V CB -0.672 31.214 31.823 0.104 0.000 0.651 126 V HN 0.575 nan 8.190 nan 0.000 0.449 127 L N -0.031 121.003 121.223 -0.315 0.000 2.083 127 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 127 L C 2.445 179.082 176.870 -0.388 0.000 1.083 127 L CA 1.870 56.357 54.840 -0.588 0.000 0.752 127 L CB -0.824 40.907 42.059 -0.546 0.000 0.899 127 L HN 0.370 nan 8.230 nan 0.000 0.433 128 Q N -0.250 119.418 119.800 -0.221 0.000 2.061 128 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 128 Q C 1.257 177.175 176.000 -0.136 0.000 0.984 128 Q CA 1.042 56.751 55.803 -0.156 0.000 0.846 128 Q CB -0.636 28.049 28.738 -0.088 0.000 0.902 128 Q HN 0.651 nan 8.270 nan 0.000 0.421 132 G N 0.318 108.887 108.800 -0.385 0.000 2.406 132 G HA2 0.411 4.371 3.960 -0.000 0.000 0.251 132 G HA3 0.411 4.371 3.960 -0.000 0.000 0.251 132 G C -0.762 174.043 174.900 -0.158 0.000 1.271 132 G CA -0.094 44.772 45.100 -0.389 0.000 0.859 132 G HN 0.019 nan 8.290 nan 0.000 0.540 133 D N 2.238 122.593 120.400 -0.076 0.000 2.522 133 D HA 0.206 4.846 4.640 -0.000 0.000 0.218 133 D C 0.258 176.534 176.300 -0.041 0.000 1.149 133 D CA -0.266 53.710 54.000 -0.039 0.000 0.981 133 D CB 0.562 41.359 40.800 -0.004 0.000 1.041 133 D HN 0.010 nan 8.370 nan 0.000 0.518 134 V N 4.117 123.998 119.914 -0.055 0.000 2.461 134 V HA 0.213 4.333 4.120 -0.000 0.000 0.275 134 V C 0.467 176.548 176.094 -0.022 0.000 1.047 134 V CA -0.674 61.601 62.300 -0.043 0.000 0.955 134 V CB 1.341 33.133 31.823 -0.051 0.000 0.988 134 V HN 0.342 nan 8.190 nan 0.000 0.471 135 Q N 2.162 121.954 119.800 -0.014 0.000 2.222 135 Q HA 0.312 4.652 4.340 -0.000 0.000 0.252 135 Q C -0.297 175.701 176.000 -0.004 0.000 0.926 135 Q CA -0.686 55.111 55.803 -0.010 0.000 0.899 135 Q CB 1.451 30.182 28.738 -0.011 0.000 1.250 135 Q HN 0.740 nan 8.270 nan 0.000 0.441 136 D N 1.935 122.332 120.400 -0.005 0.000 2.845 136 D HA 0.310 4.950 4.640 -0.000 0.000 0.235 136 D C -1.025 175.274 176.300 -0.002 0.000 1.158 136 D CA 0.161 54.162 54.000 0.001 0.000 0.990 136 D CB -0.543 40.257 40.800 -0.000 0.000 1.094 136 D HN 0.286 nan 8.370 nan 0.000 0.486 137 L N 1.428 122.650 121.223 -0.002 0.000 2.409 137 L HA 0.438 4.778 4.340 -0.000 0.000 0.262 137 L C -1.533 175.339 176.870 0.003 0.000 0.992 137 L CA -1.839 52.993 54.840 -0.013 0.000 0.817 137 L CB 2.716 44.756 42.059 -0.032 0.000 1.350 137 L HN -0.101 nan 8.230 nan 0.000 0.411 138 P HA -0.018 nan 4.420 nan 0.000 0.222 138 P C -0.224 177.119 177.300 0.072 0.000 1.153 138 P CA 0.710 63.859 63.100 0.082 0.000 0.798 138 P CB 0.872 32.670 31.700 0.164 0.000 0.796 139 L N -0.304 120.905 121.223 -0.024 0.000 2.470 139 L HA 0.445 4.785 4.340 -0.000 0.000 0.268 139 L C -1.415 175.386 176.870 -0.116 0.000 0.964 139 L CA -0.871 53.928 54.840 -0.068 0.000 0.839 139 L CB 2.587 44.594 42.059 -0.087 0.000 1.276 139 L HN -0.396 nan 8.230 nan 0.000 0.403 140 V N 6.404 126.232 119.914 -0.144 0.000 2.443 140 V HA 0.502 4.622 4.120 -0.000 0.000 0.293 140 V C -0.164 175.797 176.094 -0.221 0.000 1.021 140 V CA -0.383 61.839 62.300 -0.130 0.000 0.848 140 V CB 1.600 33.381 31.823 -0.070 0.000 0.998 140 V HN 0.590 nan 8.190 nan 0.000 0.424 141 I N 4.428 124.863 120.570 -0.225 0.000 2.336 141 I HA 0.478 4.648 4.170 -0.000 0.000 0.292 141 I C -0.028 175.946 176.117 -0.239 0.000 0.991 141 I CA -0.225 60.868 61.300 -0.345 0.000 1.227 141 I CB 1.416 39.208 38.000 -0.346 0.000 1.366 141 I HN 0.505 nan 8.210 nan 0.000 0.466 142 E N 5.746 125.768 120.200 -0.297 0.000 2.675 142 E HA 0.350 4.700 4.350 -0.000 0.000 0.236 142 E C 0.522 176.907 176.600 -0.359 0.000 1.059 142 E CA -0.057 56.204 56.400 -0.231 0.000 0.775 142 E CB 1.499 31.168 29.700 -0.051 0.000 1.356 142 E HN 0.907 nan 8.360 nan 0.000 0.403 143 G N 4.485 112.730 108.800 -0.924 0.000 2.601 143 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.306 143 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.306 143 G C 0.666 175.447 174.900 -0.197 0.000 1.172 143 G CA 0.315 45.100 45.100 -0.525 0.000 0.966 143 G HN 0.469 nan 8.290 nan 0.000 0.542 144 N N 1.445 120.139 118.700 -0.011 0.000 2.251 144 N HA 0.339 5.079 4.740 -0.000 0.000 0.217 144 N C 0.229 175.881 175.510 0.236 0.000 1.124 144 N CA 0.302 53.437 53.050 0.142 0.000 0.843 144 N CB 0.249 38.766 38.487 0.050 0.000 1.024 144 N HN 0.557 nan 8.380 nan 0.000 0.501 145 I N 0.558 121.179 120.570 0.087 0.000 2.441 145 I HA 0.580 4.750 4.170 -0.000 0.000 0.295 145 I C -0.336 175.638 176.117 -0.238 0.000 0.994 145 I CA -0.979 60.325 61.300 0.007 0.000 1.144 145 I CB 1.895 39.879 38.000 -0.026 0.000 1.314 145 I HN -0.157 nan 8.210 nan 0.000 0.445 146 A N 3.650 126.238 122.820 -0.386 0.000 2.398 146 A HA 0.775 5.095 4.320 -0.000 0.000 0.301 146 A C -0.372 177.027 177.584 -0.308 0.000 1.041 146 A CA -0.559 51.095 52.037 -0.637 0.000 0.711 146 A CB 1.557 19.619 19.000 -1.564 0.000 1.240 146 A HN 0.701 nan 8.150 nan 0.000 0.420 147 T N -0.452 113.973 114.554 -0.215 0.000 2.855 147 T HA 0.837 5.187 4.350 -0.000 0.000 0.281 147 T C -0.186 174.469 174.700 -0.075 0.000 1.007 147 T CA -0.097 61.948 62.100 -0.092 0.000 1.009 147 T CB 1.746 70.596 68.868 -0.032 0.000 0.983 147 T HN 1.860 nan 8.240 nan 0.000 0.455 148 A N 1.349 124.161 122.820 -0.014 0.000 2.386 148 A HA 0.908 5.228 4.320 -0.000 0.000 0.311 148 A C 0.041 177.655 177.584 0.050 0.000 1.068 148 A CA -0.778 51.275 52.037 0.027 0.000 0.743 148 A CB 1.519 20.547 19.000 0.047 0.000 1.258 148 A HN 1.370 nan 8.150 nan 0.000 0.429 149 G N 0.139 108.980 108.800 0.067 0.000 2.530 149 G HA2 0.739 4.699 3.960 -0.000 0.000 0.316 149 G HA3 0.739 4.699 3.960 -0.000 0.000 0.316 149 G C 0.171 175.115 174.900 0.074 0.000 1.298 149 G CA 0.013 45.154 45.100 0.068 0.000 0.948 149 G HN 2.245 nan 8.290 nan 0.000 0.486 150 G N -0.223 108.613 108.800 0.061 0.000 2.879 150 G HA2 -0.074 3.885 3.960 -0.000 0.000 0.686 150 G HA3 -0.074 3.885 3.960 -0.000 0.000 0.686 150 G C 0.955 175.879 174.900 0.041 0.000 1.115 150 G CA -0.307 44.825 45.100 0.053 0.000 0.770 150 G HN 1.229 nan 8.290 nan 0.000 0.601 151 C N 1.769 121.089 119.300 0.033 0.000 2.413 151 C HA -0.075 4.385 4.460 -0.000 0.000 0.276 151 C C 3.021 178.010 174.990 -0.003 0.000 1.248 151 C CA 1.386 60.418 59.018 0.024 0.000 1.742 151 C CB -1.301 26.459 27.740 0.032 0.000 2.017 151 C HN 0.672 nan 8.230 nan 0.000 0.481 152 L N 2.118 123.333 121.223 -0.013 0.000 2.456 152 L HA -0.076 4.264 4.340 -0.000 0.000 0.224 152 L C 2.493 179.254 176.870 -0.182 0.000 1.148 152 L CA 1.395 56.197 54.840 -0.063 0.000 0.825 152 L CB -0.743 41.301 42.059 -0.025 0.000 0.937 152 L HN 0.545 nan 8.230 nan 0.000 0.450 153 S N -0.386 115.245 115.700 -0.114 0.000 2.547 153 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 153 S C 1.798 176.330 174.600 -0.113 0.000 0.980 153 S CA 0.373 58.495 58.200 -0.130 0.000 0.941 153 S CB -0.439 62.844 63.200 0.138 0.000 0.763 153 S HN 0.423 nan 8.310 nan 0.000 0.532 154 L N 0.497 121.669 121.223 -0.084 0.000 2.189 154 L HA -0.116 4.224 4.340 -0.000 0.000 0.214 154 L C 2.419 179.252 176.870 -0.060 0.000 1.097 154 L CA 1.146 55.958 54.840 -0.048 0.000 0.764 154 L CB -0.671 41.364 42.059 -0.041 0.000 0.900 154 L HN 0.369 nan 8.230 nan 0.000 0.436 155 L N -1.751 119.364 121.223 -0.181 0.000 2.083 155 L HA -0.257 4.083 4.340 -0.000 0.000 0.209 155 L C 2.521 179.384 176.870 -0.012 0.000 1.083 155 L CA 1.332 56.085 54.840 -0.146 0.000 0.752 155 L CB -0.615 41.291 42.059 -0.255 0.000 0.899 155 L HN 0.209 nan 8.230 nan 0.000 0.433 156 Y N -1.081 119.280 120.300 0.101 0.000 2.263 156 Y HA -0.175 4.375 4.550 -0.000 0.000 0.292 156 Y C 2.207 178.190 175.900 0.139 0.000 1.130 156 Y CA 0.423 58.586 58.100 0.106 0.000 1.179 156 Y CB -0.803 37.693 38.460 0.059 0.000 0.998 156 Y HN 0.039 nan 8.280 nan 0.000 0.532 157 L N -0.555 120.812 121.223 0.240 0.000 2.027 157 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 157 L C 2.167 179.204 176.870 0.280 0.000 1.074 157 L CA 1.398 56.369 54.840 0.218 0.000 0.745 157 L CB -0.812 41.315 42.059 0.113 0.000 0.898 157 L HN 0.018 nan 8.230 nan 0.000 0.433 158 V N 0.011 120.032 119.914 0.178 0.000 2.427 158 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 158 V C 2.594 178.837 176.094 0.247 0.000 1.051 158 V CA 1.601 64.000 62.300 0.166 0.000 1.048 158 V CB -1.548 30.339 31.823 0.106 0.000 0.666 158 V HN 0.626 nan 8.190 nan 0.000 0.456 159 G N -1.200 107.753 108.800 0.254 0.000 2.422 159 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 159 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 159 G C 1.345 176.421 174.900 0.294 0.000 1.146 159 G CA 0.767 46.024 45.100 0.262 0.000 0.769 159 G HN 0.653 nan 8.290 nan 0.000 0.547 160 W N 1.376 122.752 121.300 0.127 0.000 2.358 160 W HA 0.012 4.672 4.660 0.000 0.000 0.303 160 W C 2.273 178.843 176.519 0.085 0.000 1.208 160 W CA 1.203 58.602 57.345 0.090 0.000 1.274 160 W CB -0.372 29.126 29.460 0.063 0.000 1.138 160 W HN 0.127 nan 8.180 nan 0.000 0.515 161 L N 0.797 122.043 121.223 0.038 0.000 2.013 161 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 161 L C 2.743 179.637 176.870 0.041 0.000 1.073 161 L CA 1.776 56.525 54.840 -0.151 0.000 0.753 161 L CB -1.642 40.404 42.059 -0.021 0.000 0.890 161 L HN 0.128 nan 8.230 nan 0.000 0.432 162 A N -0.566 122.411 122.820 0.262 0.000 1.902 162 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 162 A C 2.243 179.932 177.584 0.176 0.000 1.181 162 A CA 1.459 53.697 52.037 0.335 0.000 0.623 162 A CB -0.343 18.827 19.000 0.282 0.000 0.818 162 A HN 0.385 nan 8.150 nan 0.000 0.443 163 E N -0.336 119.908 120.200 0.074 0.000 2.072 163 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 163 E C 2.244 178.792 176.600 -0.087 0.000 0.985 163 E CA 0.691 57.107 56.400 0.027 0.000 0.801 163 E CB -0.288 29.450 29.700 0.062 0.000 0.750 163 E HN 0.370 nan 8.360 nan 0.000 0.452 164 R N 0.379 120.721 120.500 -0.262 0.000 2.092 164 R HA 0.008 4.348 4.340 -0.000 0.000 0.231 164 R C 2.470 178.571 176.300 -0.332 0.000 1.119 164 R CA 0.698 56.583 56.100 -0.359 0.000 0.970 164 R CB -0.528 29.363 30.300 -0.682 0.000 0.864 164 R HN 0.238 nan 8.270 nan 0.000 0.440 165 L N -1.449 119.546 121.223 -0.380 0.000 2.298 165 L HA 0.124 4.464 4.340 -0.000 0.000 0.209 165 L C 0.893 177.289 176.870 -0.790 0.000 1.084 165 L CA 0.584 55.017 54.840 -0.679 0.000 0.816 165 L CB 0.003 41.492 42.059 -0.949 0.000 0.967 165 L HN -0.008 nan 8.230 nan 0.000 0.460 166 F N -0.847 119.081 119.950 -0.038 0.000 2.087 166 F HA 0.303 4.829 4.527 -0.000 0.000 0.204 166 F C -0.321 175.469 175.800 -0.017 0.000 1.295 166 F CA -0.666 57.325 58.000 -0.015 0.000 1.260 166 F CB -0.144 38.829 39.000 -0.045 0.000 1.902 166 F HN -0.063 nan 8.300 nan 0.000 0.150 167 D N -2.057 118.479 120.400 0.226 0.000 2.779 167 D HA 0.228 4.868 4.640 -0.000 0.000 0.331 167 D C -0.013 176.345 176.300 0.098 0.000 1.331 167 D CA -0.317 53.753 54.000 0.116 0.000 0.866 167 D CB 0.655 41.509 40.800 0.090 0.000 1.409 167 D HN 0.010 nan 8.370 nan 0.000 0.486 168 S N -0.949 114.796 115.700 0.074 0.000 2.399 168 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 168 S C 1.932 176.563 174.600 0.051 0.000 1.022 168 S CA 1.100 59.341 58.200 0.069 0.000 0.983 168 S CB -0.332 62.905 63.200 0.062 0.000 0.803 168 S HN 0.418 nan 8.310 nan 0.000 0.480 169 V N 1.788 121.724 119.914 0.035 0.000 2.343 169 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 169 V C 2.406 178.492 176.094 -0.013 0.000 1.051 169 V CA 1.914 64.221 62.300 0.011 0.000 1.036 169 V CB -0.557 31.267 31.823 0.001 0.000 0.654 169 V HN 0.336 nan 8.190 nan 0.000 0.451 170 K N 0.647 121.032 120.400 -0.025 0.000 2.026 170 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 170 K C 2.313 178.895 176.600 -0.030 0.000 1.048 170 K CA 1.694 57.925 56.287 -0.094 0.000 0.929 170 K CB -0.407 31.996 32.500 -0.162 0.000 0.713 170 K HN 0.341 nan 8.250 nan 0.000 0.439 171 R N 0.680 121.206 120.500 0.044 0.000 2.094 171 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 171 R C 1.946 178.287 176.300 0.068 0.000 1.137 171 R CA 2.202 58.355 56.100 0.088 0.000 0.943 171 R CB -0.166 30.206 30.300 0.120 0.000 0.850 171 R HN 0.120 nan 8.270 nan 0.000 0.433 172 K N 0.145 120.576 120.400 0.053 0.000 2.063 172 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 172 K C 2.299 178.912 176.600 0.021 0.000 1.048 172 K CA 1.513 57.827 56.287 0.046 0.000 0.928 172 K CB -0.208 32.316 32.500 0.040 0.000 0.713 172 K HN 0.282 nan 8.250 nan 0.000 0.442 173 Q N 1.231 121.029 119.800 -0.004 0.000 2.077 173 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 173 Q C 2.053 178.042 176.000 -0.019 0.000 0.989 173 Q CA 1.663 57.450 55.803 -0.027 0.000 0.853 173 Q CB -0.130 28.568 28.738 -0.066 0.000 0.907 173 Q HN 0.379 nan 8.270 nan 0.000 0.418 174 I N 1.037 121.605 120.570 -0.004 0.000 2.133 174 I HA -0.336 3.834 4.170 -0.000 0.000 0.238 174 I C 2.756 178.889 176.117 0.026 0.000 1.074 174 I CA 1.754 63.069 61.300 0.025 0.000 1.342 174 I CB -0.500 37.548 38.000 0.080 0.000 1.053 174 I HN 0.353 nan 8.210 nan 0.000 0.404 175 Q N 0.517 120.340 119.800 0.038 0.000 2.167 175 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 175 Q C 1.573 177.566 176.000 -0.012 0.000 0.970 175 Q CA 1.339 57.158 55.803 0.027 0.000 0.855 175 Q CB -0.480 28.298 28.738 0.066 0.000 0.911 175 Q HN 0.432 nan 8.270 nan 0.000 0.438 176 N N 1.252 119.948 118.700 -0.005 0.000 2.364 176 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 176 N C 1.409 176.892 175.510 -0.044 0.000 1.022 176 N CA 1.181 54.217 53.050 -0.024 0.000 0.883 176 N CB -0.028 38.455 38.487 -0.007 0.000 0.965 176 N HN 0.512 nan 8.380 nan 0.000 0.438 177 Q N -0.630 119.148 119.800 -0.036 0.000 2.435 177 Q HA 0.089 4.429 4.340 -0.000 0.000 0.207 177 Q C 0.920 176.886 176.000 -0.056 0.000 0.956 177 Q CA 0.442 56.221 55.803 -0.039 0.000 0.917 177 Q CB 0.465 29.188 28.738 -0.024 0.000 0.997 177 Q HN 0.258 nan 8.270 nan 0.000 0.497 178 L N 0.316 121.493 121.223 -0.078 0.000 2.672 178 L HA 0.265 4.605 4.340 -0.000 0.000 0.236 178 L C 1.133 177.892 176.870 -0.185 0.000 1.092 178 L CA 0.234 55.012 54.840 -0.103 0.000 0.887 178 L CB -0.081 41.927 42.059 -0.085 0.000 1.168 178 L HN 0.199 nan 8.230 nan 0.000 0.502 179 I N -0.862 119.562 120.570 -0.244 0.000 2.764 179 I HA 0.345 4.515 4.170 -0.000 0.000 0.294 179 I C -1.970 173.932 176.117 -0.358 0.000 1.045 179 I CA -1.797 59.217 61.300 -0.476 0.000 1.340 179 I CB 0.018 37.651 38.000 -0.612 0.000 1.436 179 I HN -0.109 nan 8.210 nan 0.000 0.567 180 P HA 0.092 nan 4.420 nan 0.000 0.265 180 P C -0.497 176.740 177.300 -0.104 0.000 1.193 180 P CA -0.047 62.933 63.100 -0.199 0.000 0.765 180 P CB 0.525 32.148 31.700 -0.127 0.000 0.823 181 A N 3.536 126.320 122.820 -0.059 0.000 2.565 181 A HA 0.367 4.687 4.320 -0.000 0.000 0.237 181 A C 1.646 179.230 177.584 -0.000 0.000 1.053 181 A CA 0.731 52.751 52.037 -0.028 0.000 0.755 181 A CB -1.228 17.761 19.000 -0.020 0.000 0.980 181 A HN 0.934 nan 8.150 nan 0.000 0.506 182 G N 1.278 110.085 108.800 0.010 0.000 2.189 182 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.267 182 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.267 182 G C 0.210 175.145 174.900 0.058 0.000 0.975 182 G CA 0.984 46.102 45.100 0.030 0.000 0.644 182 G HN 1.001 nan 8.290 nan 0.000 0.537 186 I N 0.201 120.835 120.570 0.107 0.000 2.163 186 I HA -0.123 4.047 4.170 -0.000 0.000 0.243 186 I C 2.470 178.578 176.117 -0.016 0.000 1.085 186 I CA 1.934 63.256 61.300 0.037 0.000 1.347 186 I CB -0.192 37.834 38.000 0.044 0.000 1.044 186 I HN 0.366 nan 8.210 nan 0.000 0.408 187 F N 0.713 120.691 119.950 0.046 0.000 2.259 187 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 187 F C 2.522 178.368 175.800 0.076 0.000 1.088 187 F CA 1.354 59.391 58.000 0.062 0.000 1.358 187 F CB -0.356 38.672 39.000 0.046 0.000 1.040 187 F HN 0.038 nan 8.300 nan 0.000 0.505 188 E N 0.258 120.586 120.200 0.213 0.000 2.051 188 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 188 E C 2.058 178.718 176.600 0.101 0.000 0.991 188 E CA 2.221 58.708 56.400 0.145 0.000 0.799 188 E CB -0.730 29.035 29.700 0.109 0.000 0.748 188 E HN 0.218 nan 8.360 nan 0.000 0.449 189 T N 1.104 115.697 114.554 0.065 0.000 2.684 189 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 189 T C 1.703 176.417 174.700 0.023 0.000 1.036 189 T CA 1.418 63.537 62.100 0.032 0.000 1.148 189 T CB -0.478 68.395 68.868 0.007 0.000 0.863 189 T HN 0.156 nan 8.240 nan 0.000 0.436 190 L N 0.806 122.032 121.223 0.004 0.000 2.017 190 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 190 L C 2.163 179.095 176.870 0.104 0.000 1.073 190 L CA 1.613 56.456 54.840 0.005 0.000 0.745 190 L CB -0.637 41.367 42.059 -0.093 0.000 0.894 190 L HN 0.287 nan 8.230 nan 0.000 0.432 191 I N -0.907 119.793 120.570 0.217 0.000 2.202 191 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 191 I C 2.599 178.816 176.117 0.167 0.000 1.091 191 I CA 1.337 62.832 61.300 0.325 0.000 1.368 191 I CB -0.534 37.671 38.000 0.342 0.000 1.058 191 I HN 0.435 nan 8.210 nan 0.000 0.410 192 S N 0.269 116.043 115.700 0.122 0.000 2.356 192 S HA -0.280 4.190 4.470 -0.000 0.000 0.223 192 S C 1.952 176.579 174.600 0.045 0.000 1.032 192 S CA 1.539 59.792 58.200 0.089 0.000 1.005 192 S CB -0.611 62.635 63.200 0.077 0.000 0.867 192 S HN 0.538 nan 8.310 nan 0.000 0.449 193 E N 0.998 121.207 120.200 0.015 0.000 2.077 193 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 193 E C 1.883 178.440 176.600 -0.071 0.000 0.989 193 E CA 1.612 57.999 56.400 -0.021 0.000 0.800 193 E CB -0.375 29.307 29.700 -0.030 0.000 0.746 193 E HN 0.630 nan 8.360 nan 0.000 0.452 194 T N 1.260 115.725 114.554 -0.148 0.000 2.708 194 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 194 T C 1.925 176.495 174.700 -0.217 0.000 1.037 194 T CA 1.378 63.289 62.100 -0.315 0.000 1.146 194 T CB -0.173 68.201 68.868 -0.822 0.000 0.865 194 T HN 0.183 nan 8.240 nan 0.000 0.435 195 I N 1.072 121.583 120.570 -0.099 0.000 2.179 195 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 195 I C 3.030 179.175 176.117 0.046 0.000 1.088 195 I CA 1.178 62.492 61.300 0.022 0.000 1.357 195 I CB -0.580 37.511 38.000 0.152 0.000 1.051 195 I HN 0.205 nan 8.210 nan 0.000 0.409 196 Q N 0.270 120.094 119.800 0.040 0.000 2.124 196 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 196 Q C 2.360 178.377 176.000 0.029 0.000 0.977 196 Q CA 2.103 57.937 55.803 0.051 0.000 0.850 196 Q CB -0.381 28.381 28.738 0.041 0.000 0.901 196 Q HN 0.641 nan 8.270 nan 0.000 0.429 197 S N 0.094 115.787 115.700 -0.011 0.000 2.383 197 S HA 0.001 4.471 4.470 -0.000 0.000 0.227 197 S C 2.091 176.684 174.600 -0.012 0.000 1.026 197 S CA 0.992 59.178 58.200 -0.023 0.000 0.981 197 S CB -0.577 62.590 63.200 -0.055 0.000 0.818 197 S HN 0.765 nan 8.310 nan 0.000 0.472 198 A N 1.833 124.638 122.820 -0.025 0.000 1.898 198 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 198 A C 2.061 179.685 177.584 0.066 0.000 1.181 198 A CA 1.129 53.156 52.037 -0.017 0.000 0.620 198 A CB -0.395 18.553 19.000 -0.086 0.000 0.819 198 A HN 0.339 nan 8.150 nan 0.000 0.442 199 E N -0.173 120.092 120.200 0.108 0.000 2.110 199 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 199 E C 2.295 179.005 176.600 0.183 0.000 0.988 199 E CA 1.256 57.781 56.400 0.209 0.000 0.804 199 E CB -0.526 29.298 29.700 0.206 0.000 0.745 199 E HN 0.553 nan 8.360 nan 0.000 0.458 200 S N 0.478 116.240 115.700 0.103 0.000 2.356 200 S HA -0.136 4.334 4.470 -0.000 0.000 0.223 200 S C 2.094 176.742 174.600 0.080 0.000 1.032 200 S CA 1.317 59.558 58.200 0.070 0.000 1.005 200 S CB -0.087 63.133 63.200 0.034 0.000 0.867 200 S HN 0.319 nan 8.310 nan 0.000 0.449 201 A N 0.434 123.300 122.820 0.077 0.000 1.902 201 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 201 A C 2.042 179.733 177.584 0.177 0.000 1.181 201 A CA 1.865 53.960 52.037 0.096 0.000 0.623 201 A CB -1.272 17.759 19.000 0.052 0.000 0.818 201 A HN 0.794 nan 8.150 nan 0.000 0.443 202 Y N 0.935 121.277 120.300 0.069 0.000 2.128 202 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 202 Y C 2.158 178.106 175.900 0.079 0.000 1.154 202 Y CA 2.129 60.269 58.100 0.067 0.000 1.149 202 Y CB -0.287 38.202 38.460 0.048 0.000 0.976 202 Y HN 0.334 nan 8.280 nan 0.000 0.505 203 E N -0.612 119.377 120.200 -0.352 0.000 2.150 203 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 203 E C 2.063 178.537 176.600 -0.211 0.000 0.985 203 E CA 1.375 57.517 56.400 -0.430 0.000 0.814 203 E CB -0.894 28.709 29.700 -0.161 0.000 0.752 203 E HN 0.735 nan 8.360 nan 0.000 0.466 204 Y N 2.054 122.259 120.300 -0.158 0.000 2.128 204 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 204 Y C 2.309 178.148 175.900 -0.101 0.000 1.154 204 Y CA 1.903 59.944 58.100 -0.098 0.000 1.149 204 Y CB -0.083 38.345 38.460 -0.053 0.000 0.976 204 Y HN -0.114 nan 8.280 nan 0.000 0.505 205 R N -0.551 119.901 120.500 -0.080 0.000 2.096 205 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 205 R C 2.710 178.881 176.300 -0.215 0.000 1.127 205 R CA 1.330 57.341 56.100 -0.148 0.000 0.968 205 R CB -0.644 29.700 30.300 0.073 0.000 0.861 205 R HN 0.331 nan 8.270 nan 0.000 0.440 206 S N 0.557 116.090 115.700 -0.279 0.000 2.368 206 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 206 S C 2.074 176.546 174.600 -0.212 0.000 1.030 206 S CA 1.223 59.271 58.200 -0.253 0.000 0.999 206 S CB -0.103 62.825 63.200 -0.452 0.000 0.844 206 S HN 0.441 nan 8.310 nan 0.000 0.459 207 A N 0.279 122.947 122.820 -0.253 0.000 1.902 207 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 207 A C 2.516 179.963 177.584 -0.228 0.000 1.181 207 A CA 1.675 53.586 52.037 -0.210 0.000 0.623 207 A CB -1.412 17.470 19.000 -0.197 0.000 0.818 207 A HN 0.721 nan 8.150 nan 0.000 0.443 208 C N -0.981 118.113 119.300 -0.343 0.000 2.429 208 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 208 C C 2.655 177.545 174.990 -0.167 0.000 1.262 208 C CA 1.185 60.026 59.018 -0.296 0.000 1.733 208 C CB -1.138 26.358 27.740 -0.406 0.000 2.010 208 C HN 0.783 nan 8.230 nan 0.000 0.483 209 E N 0.888 121.002 120.200 -0.145 0.000 2.051 209 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 209 E C 2.194 178.753 176.600 -0.068 0.000 0.991 209 E CA 1.524 57.874 56.400 -0.082 0.000 0.799 209 E CB -0.076 29.589 29.700 -0.057 0.000 0.748 209 E HN 0.538 nan 8.360 nan 0.000 0.449 210 S N 0.805 116.459 115.700 -0.076 0.000 2.359 210 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 210 S C 1.501 176.068 174.600 -0.056 0.000 1.035 210 S CA 1.519 59.684 58.200 -0.059 0.000 1.018 210 S CB -0.409 62.753 63.200 -0.062 0.000 0.876 210 S HN 0.330 nan 8.310 nan 0.000 0.448 211 D N 1.367 121.723 120.400 -0.072 0.000 2.104 211 D HA -0.048 4.592 4.640 -0.000 0.000 0.194 211 D C 2.101 178.373 176.300 -0.047 0.000 0.994 211 D CA 1.332 55.296 54.000 -0.060 0.000 0.830 211 D CB -0.421 40.334 40.800 -0.074 0.000 0.959 211 D HN 0.379 nan 8.370 nan 0.000 0.452 212 A N 0.452 123.241 122.820 -0.052 0.000 1.933 212 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 212 A C 2.255 179.822 177.584 -0.028 0.000 1.175 212 A CA 2.416 54.430 52.037 -0.038 0.000 0.628 212 A CB -1.028 17.948 19.000 -0.039 0.000 0.814 212 A HN 0.310 nan 8.150 nan 0.000 0.444 213 E N 0.450 120.633 120.200 -0.029 0.000 2.106 213 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 213 E C 1.592 178.181 176.600 -0.018 0.000 0.984 213 E CA 1.147 57.535 56.400 -0.021 0.000 0.806 213 E CB -1.133 28.556 29.700 -0.019 0.000 0.750 213 E HN 0.921 nan 8.360 nan 0.000 0.458 214 S N 0.000 115.687 115.700 -0.021 0.000 2.498 214 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 214 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 214 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 214 S HN 0.000 nan 8.310 nan 0.000 0.517