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 2dp4_1_E DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTSILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.298 177.584 -0.476 0.000 1.274 1 A CA 0.000 51.726 52.037 -0.518 0.000 0.836 1 A CB 0.000 18.348 19.000 -1.087 0.000 0.831 2 A N 0.887 123.546 122.820 -0.269 0.000 2.466 2 A HA 0.676 5.010 4.320 0.024 0.000 0.284 2 A C -0.790 176.748 177.584 -0.077 0.000 1.049 2 A CA -0.112 51.826 52.037 -0.164 0.000 0.760 2 A CB 1.143 20.128 19.000 -0.024 0.000 1.274 2 A HN 1.089 nan 8.150 nan 0.000 0.412 3 Q N 2.203 121.993 119.800 -0.017 0.000 2.349 3 Q HA 0.435 4.790 4.340 0.024 0.000 0.254 3 Q C 0.053 176.026 176.000 -0.044 0.000 0.980 3 Q CA -0.118 55.693 55.803 0.014 0.000 0.924 3 Q CB 0.873 29.652 28.738 0.068 0.000 1.209 3 Q HN 0.752 nan 8.270 nan 0.000 0.445 4 T N 2.922 117.450 114.554 -0.042 0.000 2.849 4 T HA 0.127 4.491 4.350 0.024 0.000 0.284 4 T C 0.295 174.984 174.700 -0.019 0.000 1.004 4 T CA 0.190 62.267 62.100 -0.039 0.000 1.021 4 T CB 0.215 69.072 68.868 -0.018 0.000 1.013 4 T HN 1.010 nan 8.240 nan 0.000 0.527 5 N N 0.431 119.129 118.700 -0.004 0.000 2.701 5 N HA -0.202 4.552 4.740 0.024 0.000 0.250 5 N C -0.108 175.410 175.510 0.014 0.000 1.046 5 N CA 0.014 53.071 53.050 0.013 0.000 0.733 5 N CB -0.800 37.695 38.487 0.013 0.000 0.973 5 N HN 0.775 nan 8.380 nan 0.000 0.541 6 A N 0.475 123.300 122.820 0.008 0.000 2.259 6 A HA 0.575 4.909 4.320 0.024 0.000 0.278 6 A C -1.981 175.619 177.584 0.027 0.000 1.107 6 A CA -0.922 51.116 52.037 0.002 0.000 0.828 6 A CB 0.257 19.253 19.000 -0.006 0.000 1.111 6 A HN -0.009 nan 8.150 nan 0.000 0.498 7 P HA -0.027 nan 4.420 nan 0.000 0.268 7 P C 0.922 178.189 177.300 -0.055 0.000 1.204 7 P CA -0.236 62.871 63.100 0.011 0.000 0.768 7 P CB 0.312 32.004 31.700 -0.013 0.000 0.842 8 W N 3.673 124.961 121.300 -0.021 0.000 2.325 8 W HA -0.187 4.483 4.660 0.017 0.000 0.299 8 W C 1.255 177.731 176.519 -0.072 0.000 1.215 8 W CA 1.519 58.834 57.345 -0.051 0.000 1.244 8 W CB -2.101 27.316 29.460 -0.072 0.000 1.140 8 W HN 0.409 nan 8.180 nan 0.000 0.523 9 G N 2.397 110.466 108.800 -1.219 0.000 2.514 9 G HA2 -0.296 3.678 3.960 0.024 0.000 0.217 9 G HA3 -0.296 3.678 3.960 0.024 0.000 0.217 9 G C 1.847 176.423 174.900 -0.540 0.000 1.198 9 G CA 2.079 46.471 45.100 -1.181 0.000 0.780 9 G HN 0.331 nan 8.290 nan 0.000 0.565 10 L N 0.629 121.618 121.223 -0.390 0.000 2.079 10 L HA -0.099 4.256 4.340 0.024 0.000 0.210 10 L C 3.427 179.986 176.870 -0.518 0.000 1.081 10 L CA 1.058 55.520 54.840 -0.630 0.000 0.752 10 L CB -0.541 41.061 42.059 -0.761 0.000 0.896 10 L HN 0.349 nan 8.230 nan 0.000 0.433 11 A N 0.329 123.019 122.820 -0.217 0.000 1.855 11 A HA -0.246 4.089 4.320 0.024 0.000 0.215 11 A C 2.349 179.965 177.584 0.052 0.000 1.191 11 A CA 1.690 53.717 52.037 -0.017 0.000 0.613 11 A CB -0.523 18.509 19.000 0.052 0.000 0.829 11 A HN 0.266 nan 8.150 nan 0.000 0.442 12 R N 0.063 120.591 120.500 0.047 0.000 2.139 12 R HA -0.080 4.274 4.340 0.024 0.000 0.243 12 R C 1.580 177.928 176.300 0.080 0.000 1.145 12 R CA 1.727 57.886 56.100 0.098 0.000 0.976 12 R CB -0.709 29.694 30.300 0.171 0.000 0.866 12 R HN 0.608 nan 8.270 nan 0.000 0.449 13 I N -0.348 120.241 120.570 0.031 0.000 2.617 13 I HA -0.120 4.065 4.170 0.024 0.000 0.256 13 I C 1.206 177.541 176.117 0.363 0.000 1.167 13 I CA 1.222 62.604 61.300 0.136 0.000 1.469 13 I CB -0.017 37.976 38.000 -0.011 0.000 1.098 13 I HN 0.207 nan 8.210 nan 0.000 0.436 14 S N -1.714 114.199 115.700 0.355 0.000 2.582 14 S HA 0.233 4.717 4.470 0.024 0.000 0.234 14 S C 0.409 175.336 174.600 0.545 0.000 0.961 14 S CA -0.572 57.935 58.200 0.512 0.000 0.953 14 S CB 0.167 63.708 63.200 0.569 0.000 0.800 14 S HN 0.193 nan 8.310 nan 0.000 0.471 15 S N -0.118 115.820 115.700 0.397 0.000 2.671 15 S HA 0.650 5.135 4.470 0.024 0.000 0.299 15 S C 0.322 174.913 174.600 -0.015 0.000 1.116 15 S CA -0.014 58.334 58.200 0.246 0.000 0.912 15 S CB 1.850 65.167 63.200 0.195 0.000 1.130 15 S HN 0.254 nan 8.310 nan 0.000 0.501 16 T N 0.375 114.896 114.554 -0.055 0.000 3.004 16 T HA 0.351 4.716 4.350 0.024 0.000 0.266 16 T C -0.173 174.470 174.700 -0.095 0.000 0.986 16 T CA 0.527 62.505 62.100 -0.203 0.000 0.902 16 T CB -0.294 68.475 68.868 -0.165 0.000 1.118 16 T HN 0.753 nan 8.240 nan 0.000 0.522 17 S N 2.492 118.179 115.700 -0.022 0.000 2.557 17 S HA 0.760 5.244 4.470 0.024 0.000 0.291 17 S C -3.107 171.506 174.600 0.023 0.000 1.116 17 S CA -1.289 56.909 58.200 -0.002 0.000 0.992 17 S CB 2.287 65.496 63.200 0.016 0.000 1.028 17 S HN 0.143 nan 8.310 nan 0.000 0.484 18 P HA 0.447 nan 4.420 nan 0.000 0.275 18 P C 0.917 178.233 177.300 0.028 0.000 1.266 18 P CA 0.536 63.651 63.100 0.024 0.000 0.793 18 P CB 0.108 31.803 31.700 -0.007 0.000 1.074 19 G N -1.495 107.314 108.800 0.014 0.000 2.157 19 G HA2 -0.165 3.810 3.960 0.024 0.000 0.248 19 G HA3 -0.165 3.810 3.960 0.024 0.000 0.248 19 G C 0.174 175.104 174.900 0.050 0.000 0.979 19 G CA 0.271 45.381 45.100 0.018 0.000 0.650 19 G HN 0.719 nan 8.290 nan 0.000 0.529 20 T N 0.481 115.081 114.554 0.077 0.000 2.934 20 T HA 0.589 4.954 4.350 0.024 0.000 0.283 20 T C 0.979 175.735 174.700 0.094 0.000 1.005 20 T CA 0.405 62.562 62.100 0.095 0.000 1.041 20 T CB 1.565 70.510 68.868 0.129 0.000 1.042 20 T HN 0.977 nan 8.240 nan 0.000 0.505 21 S N 0.357 116.103 115.700 0.076 0.000 2.592 21 S HA 0.409 4.893 4.470 0.024 0.000 0.243 21 S C -0.207 174.398 174.600 0.009 0.000 1.160 21 S CA -0.599 57.635 58.200 0.056 0.000 1.145 21 S CB 0.006 63.239 63.200 0.053 0.000 0.909 21 S HN 0.554 nan 8.310 nan 0.000 0.487 22 T N 2.131 116.664 114.554 -0.035 0.000 2.952 22 T HA 0.391 4.756 4.350 0.024 0.000 0.305 22 T C -2.112 172.433 174.700 -0.258 0.000 1.064 22 T CA -0.429 61.546 62.100 -0.208 0.000 1.008 22 T CB 1.343 69.970 68.868 -0.401 0.000 1.078 22 T HN 0.326 nan 8.240 nan 0.000 0.459 23 Y N 3.587 123.662 120.300 -0.376 0.000 2.369 23 Y HA 0.553 5.116 4.550 0.022 0.000 0.337 23 Y C -1.664 174.089 175.900 -0.245 0.000 0.961 23 Y CA -2.176 55.778 58.100 -0.244 0.000 1.186 23 Y CB 0.110 38.481 38.460 -0.148 0.000 1.139 23 Y HN 0.566 nan 8.280 nan 0.000 0.494 24 Y N 7.787 128.116 120.300 0.048 0.000 2.341 24 Y HA 0.425 4.991 4.550 0.027 0.000 0.340 24 Y C -0.668 174.773 175.900 -0.765 0.000 0.997 24 Y CA -0.647 57.257 58.100 -0.327 0.000 1.149 24 Y CB 0.406 38.850 38.460 -0.027 0.000 1.171 24 Y HN 0.534 nan 8.280 nan 0.000 0.494 25 Y N -0.796 118.804 120.300 -1.167 0.000 2.615 25 Y HA 0.506 5.069 4.550 0.022 0.000 0.341 25 Y C -1.037 174.430 175.900 -0.722 0.000 1.089 25 Y CA -2.068 55.414 58.100 -1.030 0.000 1.049 25 Y CB 0.984 38.806 38.460 -1.064 0.000 1.296 25 Y HN 0.461 nan 8.280 nan 0.000 0.470 26 D N 1.875 122.302 120.400 0.044 0.000 2.350 26 D HA 0.032 4.687 4.640 0.024 0.000 0.249 26 D C 0.706 177.046 176.300 0.067 0.000 1.119 26 D CA 0.068 54.186 54.000 0.196 0.000 0.886 26 D CB 1.239 42.233 40.800 0.324 0.000 1.195 26 D HN 0.756 nan 8.370 nan 0.000 0.437 27 E N 2.073 122.241 120.200 -0.053 0.000 2.233 27 E HA -0.218 4.147 4.350 0.024 0.000 0.199 27 E C 1.822 178.475 176.600 0.088 0.000 1.004 27 E CA 0.997 57.374 56.400 -0.039 0.000 0.819 27 E CB -0.677 29.001 29.700 -0.037 0.000 0.738 27 E HN 0.545 nan 8.360 nan 0.000 0.478 28 S N 1.500 117.259 115.700 0.098 0.000 2.402 28 S HA -0.057 4.428 4.470 0.024 0.000 0.233 28 S C 1.597 176.284 174.600 0.145 0.000 1.030 28 S CA 1.021 59.273 58.200 0.087 0.000 1.003 28 S CB -0.628 62.592 63.200 0.033 0.000 0.813 28 S HN 0.511 nan 8.310 nan 0.000 0.477 29 A N 0.864 123.851 122.820 0.278 0.000 2.624 29 A HA 0.063 4.398 4.320 0.024 0.000 0.302 29 A C 1.604 179.314 177.584 0.211 0.000 1.504 29 A CA 1.067 53.292 52.037 0.314 0.000 0.804 29 A CB -2.249 16.897 19.000 0.244 0.000 1.020 29 A HN 2.185 nan 8.150 nan 0.000 0.444 30 G N -2.065 106.857 108.800 0.203 0.000 2.155 30 G HA2 -0.329 3.645 3.960 0.024 0.000 0.257 30 G HA3 -0.329 3.645 3.960 0.024 0.000 0.257 30 G C 0.114 175.051 174.900 0.061 0.000 0.983 30 G CA 1.112 46.286 45.100 0.123 0.000 0.676 30 G HN 1.821 nan 8.290 nan 0.000 0.528 31 Q N -0.263 119.568 119.800 0.052 0.000 2.330 31 Q HA 0.400 4.754 4.340 0.024 0.000 0.279 31 Q C 1.519 177.530 176.000 0.018 0.000 1.024 31 Q CA 1.325 57.145 55.803 0.028 0.000 0.900 31 Q CB 0.032 28.788 28.738 0.029 0.000 1.221 31 Q HN 1.613 nan 8.270 nan 0.000 0.396 32 G N 2.379 111.186 108.800 0.012 0.000 2.175 32 G HA2 -0.260 3.715 3.960 0.024 0.000 0.244 32 G HA3 -0.260 3.715 3.960 0.024 0.000 0.244 32 G C -0.145 174.771 174.900 0.026 0.000 0.982 32 G CA 0.251 45.361 45.100 0.017 0.000 0.641 32 G HN 0.914 nan 8.290 nan 0.000 0.527 33 S N -1.474 114.241 115.700 0.025 0.000 2.689 33 S HA 0.832 5.317 4.470 0.024 0.000 0.306 33 S C -0.221 174.401 174.600 0.036 0.000 1.104 33 S CA -0.374 57.852 58.200 0.043 0.000 0.973 33 S CB 2.779 66.006 63.200 0.045 0.000 1.121 33 S HN 0.900 nan 8.310 nan 0.000 0.523 34 c N 1.096 119.749 118.600 0.089 0.000 2.626 34 c HA 0.803 5.387 4.570 0.024 0.000 0.310 34 c C -0.703 173.476 174.090 0.149 0.000 1.191 34 c CA -0.555 55.830 56.329 0.092 0.000 1.517 34 c CB 1.226 43.929 42.510 0.322 0.000 2.102 34 c HN 0.744 nan 8.230 nan 0.000 0.479 35 V N 3.084 123.034 119.914 0.060 0.000 2.380 35 V HA 0.283 4.418 4.120 0.024 0.000 0.286 35 V C -1.192 175.000 176.094 0.164 0.000 1.015 35 V CA -0.511 61.868 62.300 0.132 0.000 0.834 35 V CB 0.548 32.398 31.823 0.045 0.000 1.009 35 V HN 0.780 nan 8.190 nan 0.000 0.428 36 Y N 3.273 123.672 120.300 0.166 0.000 2.393 36 Y HA 0.369 4.934 4.550 0.024 0.000 0.338 36 Y C 0.467 176.436 175.900 0.114 0.000 1.029 36 Y CA -0.310 57.908 58.100 0.196 0.000 1.239 36 Y CB 1.344 39.923 38.460 0.198 0.000 1.170 36 Y HN 0.396 nan 8.280 nan 0.000 0.515 37 V N 6.701 126.733 119.914 0.198 0.000 2.318 37 V HA 0.218 4.353 4.120 0.024 0.000 0.271 37 V C 0.122 176.302 176.094 0.144 0.000 1.030 37 V CA -0.667 61.709 62.300 0.126 0.000 0.844 37 V CB 0.157 32.004 31.823 0.040 0.000 1.015 37 V HN 0.560 nan 8.190 nan 0.000 0.460 38 I N 4.954 125.616 120.570 0.153 0.000 2.256 38 I HA 0.393 4.577 4.170 0.024 0.000 0.294 38 I C 0.226 176.413 176.117 0.117 0.000 1.127 38 I CA 0.477 61.863 61.300 0.144 0.000 1.247 38 I CB 0.252 38.334 38.000 0.136 0.000 1.460 38 I HN 0.642 nan 8.210 nan 0.000 0.511 39 D N 1.753 122.219 120.400 0.108 0.000 4.259 39 D HA 0.164 4.819 4.640 0.024 0.000 0.281 39 D C 1.092 177.434 176.300 0.071 0.000 1.637 39 D CA -0.011 54.052 54.000 0.105 0.000 0.993 39 D CB 0.921 41.799 40.800 0.130 0.000 1.417 39 D HN 0.346 nan 8.370 nan 0.000 0.663 40 T N -1.263 113.319 114.554 0.047 0.000 3.144 40 T HA 0.541 4.905 4.350 0.024 0.000 0.249 40 T C 0.856 175.550 174.700 -0.011 0.000 1.089 40 T CA 0.518 62.612 62.100 -0.010 0.000 0.989 40 T CB -0.046 68.791 68.868 -0.051 0.000 0.992 40 T HN 0.759 nan 8.240 nan 0.000 0.540 41 G N 0.810 109.615 108.800 0.009 0.000 2.541 41 G HA2 0.140 4.115 3.960 0.024 0.000 0.686 41 G HA3 0.140 4.115 3.960 0.024 0.000 0.686 41 G C -1.205 173.668 174.900 -0.045 0.000 1.286 41 G CA -0.761 44.333 45.100 -0.010 0.000 0.894 41 G HN 0.490 nan 8.290 nan 0.000 0.575 42 I N -0.134 120.391 120.570 -0.075 0.000 2.646 42 I HA 0.461 4.646 4.170 0.024 0.000 0.299 42 I C 0.410 176.481 176.117 -0.076 0.000 1.036 42 I CA -0.665 60.562 61.300 -0.122 0.000 1.074 42 I CB 2.200 40.017 38.000 -0.304 0.000 1.258 42 I HN 0.605 nan 8.210 nan 0.000 0.430 43 E N 4.309 124.519 120.200 0.016 0.000 1.936 43 E HA 0.306 4.670 4.350 0.024 0.000 0.267 43 E C 0.663 177.351 176.600 0.147 0.000 1.076 43 E CA -0.211 56.242 56.400 0.088 0.000 0.870 43 E CB 0.888 30.679 29.700 0.152 0.000 1.093 43 E HN 0.821 nan 8.360 nan 0.000 0.411 44 A N 2.914 125.740 122.820 0.011 0.000 2.070 44 A HA -0.147 4.188 4.320 0.024 0.000 0.220 44 A C 1.966 179.620 177.584 0.118 0.000 1.159 44 A CA 1.524 53.541 52.037 -0.034 0.000 0.656 44 A CB -0.127 18.830 19.000 -0.071 0.000 0.800 44 A HN 0.574 nan 8.150 nan 0.000 0.453 45 S N -1.416 114.365 115.700 0.135 0.000 2.593 45 S HA 0.051 4.536 4.470 0.024 0.000 0.217 45 S C 0.487 175.196 174.600 0.182 0.000 0.966 45 S CA -0.174 58.101 58.200 0.125 0.000 0.914 45 S CB -0.777 62.460 63.200 0.061 0.000 0.776 45 S HN 0.685 nan 8.310 nan 0.000 0.523 46 H N 2.917 122.114 119.070 0.211 0.000 3.004 46 H HA 0.171 4.741 4.556 0.023 0.000 0.316 46 H C -1.737 173.640 175.328 0.081 0.000 1.014 46 H CA -1.346 54.788 56.048 0.144 0.000 1.454 46 H CB 0.789 30.636 29.762 0.141 0.000 1.472 46 H HN 0.013 nan 8.280 nan 0.000 0.571 47 P HA -0.222 nan 4.420 nan 0.000 0.218 47 P C 0.955 178.338 177.300 0.138 0.000 1.146 47 P CA 1.201 64.394 63.100 0.154 0.000 0.820 47 P CB 0.284 32.024 31.700 0.067 0.000 0.778 48 E N -1.844 118.453 120.200 0.161 0.000 2.268 48 E HA -0.080 4.284 4.350 0.024 0.000 0.195 48 E C 1.405 177.835 176.600 -0.284 0.000 0.995 48 E CA 0.881 57.159 56.400 -0.203 0.000 0.836 48 E CB -0.474 28.920 29.700 -0.511 0.000 0.763 48 E HN 0.377 nan 8.360 nan 0.000 0.491 49 F N 0.882 120.837 119.950 0.008 0.000 2.780 49 F HA 0.066 4.609 4.527 0.027 0.000 0.299 49 F C 0.744 176.530 175.800 -0.023 0.000 1.146 49 F CA 0.181 58.164 58.000 -0.030 0.000 1.428 49 F CB -0.169 38.816 39.000 -0.025 0.000 1.115 49 F HN -0.073 nan 8.300 nan 0.000 0.583 50 E N -0.207 120.073 120.200 0.133 0.000 2.403 50 E HA -0.264 4.100 4.350 0.024 0.000 0.241 50 E C 1.306 177.949 176.600 0.072 0.000 1.201 50 E CA 0.330 56.776 56.400 0.076 0.000 0.721 50 E CB -1.784 27.938 29.700 0.038 0.000 1.245 50 E HN 0.569 nan 8.360 nan 0.000 0.392 51 G N -0.018 108.839 108.800 0.096 0.000 2.249 51 G HA2 -0.385 3.589 3.960 0.024 0.000 0.273 51 G HA3 -0.385 3.589 3.960 0.024 0.000 0.273 51 G C 0.564 175.474 174.900 0.015 0.000 1.036 51 G CA 0.667 45.798 45.100 0.052 0.000 0.824 51 G HN 0.426 nan 8.290 nan 0.000 0.504 52 R N -0.700 119.809 120.500 0.016 0.000 2.404 52 R HA 0.484 4.838 4.340 0.024 0.000 0.237 52 R C 1.172 177.368 176.300 -0.173 0.000 0.907 52 R CA 0.625 56.688 56.100 -0.061 0.000 1.063 52 R CB 0.738 31.020 30.300 -0.031 0.000 1.134 52 R HN 0.548 nan 8.270 nan 0.000 0.529 53 A N 1.482 124.188 122.820 -0.189 0.000 2.317 53 A HA 0.439 4.773 4.320 0.024 0.000 0.327 53 A C -0.856 176.579 177.584 -0.248 0.000 1.178 53 A CA -0.318 51.486 52.037 -0.387 0.000 0.817 53 A CB 1.201 19.668 19.000 -0.889 0.000 1.189 53 A HN 0.116 nan 8.150 nan 0.000 0.489 54 Q N 2.526 122.205 119.800 -0.201 0.000 2.309 54 Q HA 0.465 4.819 4.340 0.024 0.000 0.273 54 Q C -1.367 174.631 176.000 -0.002 0.000 1.040 54 Q CA -0.874 54.894 55.803 -0.059 0.000 0.834 54 Q CB 1.407 30.163 28.738 0.031 0.000 1.345 54 Q HN 0.689 nan 8.270 nan 0.000 0.414 55 M N 2.745 122.339 119.600 -0.010 0.000 2.240 55 M HA 0.149 4.643 4.480 0.024 0.000 0.333 55 M C 0.214 176.531 176.300 0.029 0.000 1.110 55 M CA 0.224 55.524 55.300 -0.000 0.000 1.173 55 M CB 1.323 33.913 32.600 -0.018 0.000 1.458 55 M HN 0.718 nan 8.290 nan 0.000 0.458 56 V N 0.956 120.884 119.914 0.023 0.000 3.305 56 V HA 0.185 4.319 4.120 0.024 0.000 0.247 56 V C -0.198 175.848 176.094 -0.080 0.000 1.426 56 V CA 0.468 62.785 62.300 0.028 0.000 1.162 56 V CB 0.860 32.737 31.823 0.091 0.000 0.961 56 V HN 0.855 nan 8.190 nan 0.000 0.449 57 K N -0.172 120.111 120.400 -0.194 0.000 2.546 57 K HA 0.647 4.981 4.320 0.024 0.000 0.264 57 K C -1.096 175.316 176.600 -0.314 0.000 0.937 57 K CA -0.026 55.989 56.287 -0.454 0.000 0.833 57 K CB 2.303 34.172 32.500 -1.050 0.000 1.378 57 K HN 0.159 nan 8.250 nan 0.000 0.432 58 T N 1.696 116.008 114.554 -0.403 0.000 2.865 58 T HA 0.427 4.791 4.350 0.024 0.000 0.294 58 T C -0.800 173.600 174.700 -0.499 0.000 1.119 58 T CA -0.348 61.620 62.100 -0.219 0.000 1.007 58 T CB 0.887 69.709 68.868 -0.077 0.000 1.225 58 T HN 0.508 nan 8.240 nan 0.000 0.515 59 Y N -1.001 119.233 120.300 -0.110 0.000 2.717 59 Y HA 0.440 5.004 4.550 0.024 0.000 0.250 59 Y C -0.736 174.723 175.900 -0.736 0.000 1.149 59 Y CA -0.599 57.278 58.100 -0.372 0.000 1.211 59 Y CB 0.544 38.772 38.460 -0.386 0.000 1.289 59 Y HN 0.558 nan 8.280 nan 0.000 0.552 60 Y N -2.826 117.452 120.300 -0.036 0.000 2.634 60 Y HA 0.249 4.814 4.550 0.025 0.000 0.340 60 Y C 0.543 176.396 175.900 -0.078 0.000 1.058 60 Y CA -1.925 56.124 58.100 -0.086 0.000 1.081 60 Y CB 0.441 38.967 38.460 0.109 0.000 1.295 60 Y HN -0.076 nan 8.280 nan 0.000 0.487 61 Y N -0.837 119.545 120.300 0.136 0.000 2.283 61 Y HA -0.158 4.406 4.550 0.024 0.000 0.285 61 Y C 1.387 177.310 175.900 0.040 0.000 1.176 61 Y CA 1.099 59.234 58.100 0.059 0.000 1.229 61 Y CB -0.660 37.834 38.460 0.055 0.000 0.975 61 Y HN 0.318 nan 8.280 nan 0.000 0.537 62 S N -1.319 114.533 115.700 0.254 0.000 2.671 62 S HA 0.501 4.986 4.470 0.024 0.000 0.299 62 S C 0.885 175.542 174.600 0.095 0.000 1.116 62 S CA -0.224 58.053 58.200 0.128 0.000 0.912 62 S CB 1.344 64.601 63.200 0.096 0.000 1.130 62 S HN 0.198 nan 8.310 nan 0.000 0.501 63 S N 1.021 116.748 115.700 0.045 0.000 2.505 63 S HA 0.214 4.699 4.470 0.024 0.000 0.216 63 S C 0.574 175.181 174.600 0.012 0.000 1.018 63 S CA -0.519 57.694 58.200 0.022 0.000 0.911 63 S CB -0.276 62.920 63.200 -0.006 0.000 0.818 63 S HN 0.808 nan 8.310 nan 0.000 0.497 64 R N 1.249 121.754 120.500 0.008 0.000 2.649 64 R HA 0.515 4.869 4.340 0.024 0.000 0.270 64 R C -0.873 175.413 176.300 -0.022 0.000 1.105 64 R CA -0.480 55.615 56.100 -0.008 0.000 1.193 64 R CB -0.079 30.217 30.300 -0.007 0.000 1.120 64 R HN -0.039 nan 8.270 nan 0.000 0.561 65 D N 0.409 120.784 120.400 -0.042 0.000 2.365 65 D HA 0.210 4.864 4.640 0.024 0.000 0.237 65 D C -0.048 176.195 176.300 -0.095 0.000 1.190 65 D CA -0.253 53.701 54.000 -0.076 0.000 0.867 65 D CB 1.012 41.753 40.800 -0.098 0.000 1.050 65 D HN 0.759 nan 8.370 nan 0.000 0.491 66 G N 3.378 112.123 108.800 -0.092 0.000 3.936 66 G HA2 0.020 3.995 3.960 0.024 0.000 0.296 66 G HA3 0.020 3.995 3.960 0.024 0.000 0.296 66 G C 0.762 175.601 174.900 -0.101 0.000 1.121 66 G CA -0.384 44.666 45.100 -0.083 0.000 0.899 66 G HN 0.494 nan 8.290 nan 0.000 0.542 67 N N -0.954 117.648 118.700 -0.163 0.000 2.631 67 N HA 0.282 5.037 4.740 0.024 0.000 0.255 67 N C 1.701 176.967 175.510 -0.408 0.000 1.037 67 N CA 1.592 54.541 53.050 -0.169 0.000 0.919 67 N CB 0.361 38.773 38.487 -0.124 0.000 1.708 67 N HN 0.329 nan 8.380 nan 0.000 0.530 68 G N -0.320 108.118 108.800 -0.603 0.000 2.561 68 G HA2 -0.307 3.667 3.960 0.024 0.000 0.203 68 G HA3 -0.307 3.667 3.960 0.024 0.000 0.203 68 G C 0.898 175.225 174.900 -0.954 0.000 1.101 68 G CA 0.453 44.729 45.100 -1.373 0.000 0.711 68 G HN 0.442 nan 8.290 nan 0.000 0.511 69 H N 1.404 120.131 119.070 -0.571 0.000 2.272 69 H HA -0.226 4.345 4.556 0.025 0.000 0.289 69 H C 2.775 178.060 175.328 -0.072 0.000 1.100 69 H CA 3.358 59.307 56.048 -0.165 0.000 1.209 69 H CB -0.772 28.945 29.762 -0.075 0.000 1.348 69 H HN 0.559 nan 8.280 nan 0.000 0.481 70 G N -0.803 108.013 108.800 0.028 0.000 2.476 70 G HA2 -0.299 3.675 3.960 0.024 0.000 0.218 70 G HA3 -0.299 3.675 3.960 0.024 0.000 0.218 70 G C 1.836 176.721 174.900 -0.025 0.000 1.164 70 G CA 1.599 46.707 45.100 0.014 0.000 0.768 70 G HN 0.460 nan 8.290 nan 0.000 0.560 71 T N -0.213 114.306 114.554 -0.059 0.000 2.720 71 T HA -0.153 4.211 4.350 0.024 0.000 0.268 71 T C 2.024 176.778 174.700 0.090 0.000 1.037 71 T CA 1.344 63.468 62.100 0.039 0.000 1.144 71 T CB -0.405 68.470 68.868 0.012 0.000 0.864 71 T HN 0.422 nan 8.240 nan 0.000 0.444 72 H N 0.138 119.175 119.070 -0.054 0.000 2.352 72 H HA -0.091 4.478 4.556 0.022 0.000 0.299 72 H C 2.308 177.597 175.328 -0.065 0.000 1.097 72 H CA 1.571 57.620 56.048 0.002 0.000 1.311 72 H CB -0.423 29.407 29.762 0.113 0.000 1.377 72 H HN 0.369 nan 8.280 nan 0.000 0.504 73 C N 0.627 119.945 119.300 0.030 0.000 2.457 73 C HA 0.062 4.536 4.460 0.024 0.000 0.278 73 C C 3.191 178.171 174.990 -0.018 0.000 1.309 73 C CA 0.752 59.758 59.018 -0.020 0.000 1.735 73 C CB -1.101 26.613 27.740 -0.043 0.000 1.992 73 C HN 0.685 nan 8.230 nan 0.000 0.493 74 A N 0.849 123.687 122.820 0.031 0.000 1.972 74 A HA 0.059 4.393 4.320 0.024 0.000 0.219 74 A C 2.330 180.048 177.584 0.223 0.000 1.169 74 A CA 2.018 54.096 52.037 0.068 0.000 0.635 74 A CB -1.012 17.971 19.000 -0.029 0.000 0.810 74 A HN 0.563 nan 8.150 nan 0.000 0.446 75 G N -1.233 107.665 108.800 0.163 0.000 2.394 75 G HA2 -0.099 3.875 3.960 0.024 0.000 0.214 75 G HA3 -0.099 3.875 3.960 0.024 0.000 0.214 75 G C 1.562 176.389 174.900 -0.122 0.000 1.176 75 G CA 1.508 46.587 45.100 -0.034 0.000 0.786 75 G HN 0.409 nan 8.290 nan 0.000 0.533 76 T N 0.977 115.406 114.554 -0.208 0.000 2.746 76 T HA -0.108 4.256 4.350 0.024 0.000 0.267 76 T C 2.554 177.109 174.700 -0.242 0.000 1.039 76 T CA 1.202 63.118 62.100 -0.306 0.000 1.142 76 T CB -0.234 68.383 68.868 -0.419 0.000 0.866 76 T HN 0.048 nan 8.240 nan 0.000 0.444 77 V N 0.544 120.378 119.914 -0.133 0.000 2.233 77 V HA 0.017 4.151 4.120 0.024 0.000 0.247 77 V C 1.760 177.821 176.094 -0.054 0.000 1.050 77 V CA 1.837 64.091 62.300 -0.077 0.000 1.010 77 V CB -0.652 31.157 31.823 -0.024 0.000 0.637 77 V HN 0.602 nan 8.190 nan 0.000 0.444 78 G N 0.149 108.944 108.800 -0.008 0.000 4.079 78 G HA2 0.479 4.453 3.960 0.024 0.000 0.271 78 G HA3 0.479 4.453 3.960 0.024 0.000 0.271 78 G C -0.405 174.517 174.900 0.036 0.000 1.144 78 G CA 0.456 45.555 45.100 -0.001 0.000 0.700 78 G HN 0.538 nan 8.290 nan 0.000 0.500 79 S N -0.218 115.450 115.700 -0.055 0.000 2.536 79 S HA 0.529 5.013 4.470 0.024 0.000 0.298 79 S C 1.210 175.693 174.600 -0.195 0.000 1.083 79 S CA -0.766 57.342 58.200 -0.153 0.000 0.995 79 S CB 2.647 65.624 63.200 -0.371 0.000 1.058 79 S HN 0.332 nan 8.310 nan 0.000 0.488 80 R N 1.159 121.539 120.500 -0.201 0.000 2.133 80 R HA -0.146 4.208 4.340 0.024 0.000 0.245 80 R C 0.917 177.037 176.300 -0.300 0.000 1.137 80 R CA 2.352 58.331 56.100 -0.202 0.000 0.947 80 R CB -0.922 29.285 30.300 -0.156 0.000 0.865 80 R HN 0.804 nan 8.270 nan 0.000 0.437 81 T N -0.864 113.398 114.554 -0.487 0.000 3.069 81 T HA 0.104 4.468 4.350 0.024 0.000 0.252 81 T C -0.228 173.851 174.700 -1.035 0.000 1.053 81 T CA 0.261 61.907 62.100 -0.757 0.000 0.964 81 T CB 0.249 68.597 68.868 -0.866 0.000 1.005 81 T HN 0.330 nan 8.240 nan 0.000 0.532 82 Y N -0.395 119.780 120.300 -0.208 0.000 2.563 82 Y HA 0.435 4.996 4.550 0.018 0.000 0.273 82 Y C 1.334 177.064 175.900 -0.284 0.000 1.034 82 Y CA -1.420 56.532 58.100 -0.246 0.000 1.217 82 Y CB 0.005 38.293 38.460 -0.287 0.000 1.380 82 Y HN 0.132 nan 8.280 nan 0.000 0.568 83 G N 0.066 108.774 108.800 -0.154 0.000 2.476 83 G HA2 0.423 4.397 3.960 0.024 0.000 0.286 83 G HA3 0.423 4.397 3.960 0.024 0.000 0.286 83 G C 0.716 175.503 174.900 -0.189 0.000 1.177 83 G CA -0.184 44.812 45.100 -0.174 0.000 0.870 83 G HN -0.038 nan 8.290 nan 0.000 0.528 84 V N 1.352 121.154 119.914 -0.187 0.000 2.273 84 V HA 0.083 4.217 4.120 0.024 0.000 0.242 84 V C 2.081 178.121 176.094 -0.090 0.000 1.035 84 V CA 1.923 64.135 62.300 -0.146 0.000 1.013 84 V CB -0.556 31.190 31.823 -0.128 0.000 0.652 84 V HN 0.798 nan 8.190 nan 0.000 0.452 85 A N -0.012 122.781 122.820 -0.044 0.000 2.774 85 A HA 0.313 4.647 4.320 0.024 0.000 0.326 85 A C 1.051 178.621 177.584 -0.023 0.000 1.478 85 A CA -0.346 51.704 52.037 0.022 0.000 1.099 85 A CB -0.222 18.831 19.000 0.088 0.000 1.148 85 A HN 0.473 nan 8.150 nan 0.000 0.519 86 K N 0.684 121.035 120.400 -0.083 0.000 2.519 86 K HA -0.078 4.256 4.320 0.024 0.000 0.196 86 K C 0.570 177.158 176.600 -0.019 0.000 1.041 86 K CA 1.054 57.291 56.287 -0.083 0.000 0.954 86 K CB 0.077 32.483 32.500 -0.156 0.000 0.774 86 K HN 0.547 nan 8.250 nan 0.000 0.480 87 K N 0.358 120.766 120.400 0.014 0.000 2.592 87 K HA 0.076 4.410 4.320 0.024 0.000 0.203 87 K C 0.036 176.639 176.600 0.005 0.000 1.070 87 K CA -0.087 56.211 56.287 0.017 0.000 1.062 87 K CB 1.300 33.823 32.500 0.039 0.000 0.814 87 K HN -0.047 nan 8.250 nan 0.000 0.502 88 T N 0.406 114.957 114.554 -0.005 0.000 2.770 88 T HA 0.117 4.481 4.350 0.024 0.000 0.281 88 T C -0.484 174.157 174.700 -0.099 0.000 0.981 88 T CA -0.142 61.939 62.100 -0.032 0.000 0.955 88 T CB 1.017 69.875 68.868 -0.017 0.000 1.060 88 T HN 0.010 nan 8.240 nan 0.000 0.531 89 Q N 1.372 121.064 119.800 -0.179 0.000 2.325 89 Q HA 0.559 4.913 4.340 0.024 0.000 0.262 89 Q C -1.451 174.213 176.000 -0.559 0.000 0.968 89 Q CA -0.232 55.342 55.803 -0.382 0.000 0.877 89 Q CB 0.757 29.245 28.738 -0.417 0.000 1.253 89 Q HN 0.565 nan 8.270 nan 0.000 0.448 90 L N 4.615 125.485 121.223 -0.588 0.000 2.287 90 L HA 0.559 4.914 4.340 0.024 0.000 0.287 90 L C -0.917 175.555 176.870 -0.663 0.000 1.022 90 L CA -0.591 53.933 54.840 -0.526 0.000 0.814 90 L CB 0.724 42.557 42.059 -0.377 0.000 1.217 90 L HN 0.551 nan 8.230 nan 0.000 0.420 91 F N 0.843 120.615 119.950 -0.296 0.000 2.458 91 F HA 0.604 5.146 4.527 0.025 0.000 0.336 91 F C 0.844 176.524 175.800 -0.200 0.000 1.114 91 F CA -1.005 56.786 58.000 -0.347 0.000 0.987 91 F CB 1.925 40.468 39.000 -0.762 0.000 1.130 91 F HN 0.370 nan 8.300 nan 0.000 0.458 92 G N 2.083 110.920 108.800 0.060 0.000 2.335 92 G HA2 0.534 4.508 3.960 0.024 0.000 0.314 92 G HA3 0.534 4.508 3.960 0.024 0.000 0.314 92 G C -1.484 173.468 174.900 0.087 0.000 1.129 92 G CA -0.513 44.610 45.100 0.039 0.000 0.912 92 G HN 0.467 nan 8.290 nan 0.000 0.443 93 V N 3.256 123.247 119.914 0.129 0.000 2.326 93 V HA 0.282 4.417 4.120 0.024 0.000 0.281 93 V C 0.291 176.465 176.094 0.133 0.000 1.015 93 V CA -0.915 61.468 62.300 0.139 0.000 0.823 93 V CB 1.299 33.263 31.823 0.234 0.000 1.009 93 V HN 0.763 nan 8.190 nan 0.000 0.436 94 K N 3.903 124.377 120.400 0.123 0.000 2.250 94 K HA 0.320 4.654 4.320 0.024 0.000 0.285 94 K C 0.672 177.459 176.600 0.312 0.000 1.097 94 K CA -0.176 56.211 56.287 0.167 0.000 0.913 94 K CB 0.908 33.492 32.500 0.139 0.000 1.179 94 K HN 0.628 nan 8.250 nan 0.000 0.462 95 V N 2.269 122.328 119.914 0.242 0.000 3.635 95 V HA 0.232 4.367 4.120 0.024 0.000 0.266 95 V C 0.617 176.872 176.094 0.268 0.000 1.316 95 V CA -0.225 62.217 62.300 0.237 0.000 1.060 95 V CB -0.356 31.514 31.823 0.077 0.000 0.820 95 V HN 0.474 nan 8.190 nan 0.000 0.447 96 L N 0.876 122.173 121.223 0.124 0.000 2.440 96 L HA 0.635 4.989 4.340 0.024 0.000 0.262 96 L C -0.005 176.660 176.870 -0.341 0.000 1.072 96 L CA -0.330 54.493 54.840 -0.029 0.000 0.798 96 L CB 1.260 43.288 42.059 -0.052 0.000 1.307 96 L HN 0.265 nan 8.230 nan 0.000 0.475 97 D N -1.980 118.174 120.400 -0.409 0.000 2.569 97 D HA 0.101 4.755 4.640 0.024 0.000 0.266 97 D C 0.150 176.256 176.300 -0.323 0.000 1.164 97 D CA -0.364 53.258 54.000 -0.631 0.000 1.071 97 D CB 1.183 41.694 40.800 -0.483 0.000 1.183 97 D HN 0.367 nan 8.370 nan 0.000 0.613 98 D N -0.760 119.487 120.400 -0.256 0.000 2.317 98 D HA -0.036 4.618 4.640 0.024 0.000 0.211 98 D C 0.474 176.705 176.300 -0.115 0.000 0.966 98 D CA 0.497 54.405 54.000 -0.154 0.000 0.876 98 D CB -0.006 40.726 40.800 -0.113 0.000 0.927 98 D HN 0.289 nan 8.370 nan 0.000 0.519 99 N N -0.388 118.243 118.700 -0.116 0.000 2.398 99 N HA 0.098 4.852 4.740 0.024 0.000 0.188 99 N C 1.461 176.915 175.510 -0.094 0.000 1.122 99 N CA 0.770 53.772 53.050 -0.082 0.000 0.866 99 N CB 0.909 39.356 38.487 -0.066 0.000 0.970 99 N HN 0.203 nan 8.380 nan 0.000 0.462 100 G N -0.407 108.317 108.800 -0.128 0.000 2.213 100 G HA2 -0.274 3.701 3.960 0.024 0.000 0.226 100 G HA3 -0.274 3.701 3.960 0.024 0.000 0.226 100 G C 0.251 175.062 174.900 -0.148 0.000 0.992 100 G CA 0.365 45.372 45.100 -0.155 0.000 0.632 100 G HN 0.532 nan 8.290 nan 0.000 0.511 101 S N -0.519 115.109 115.700 -0.119 0.000 2.745 101 S HA 0.922 5.406 4.470 0.024 0.000 0.292 101 S C 0.167 174.730 174.600 -0.062 0.000 1.133 101 S CA 0.066 58.212 58.200 -0.090 0.000 0.998 101 S CB 2.516 65.672 63.200 -0.073 0.000 1.087 101 S HN 2.021 nan 8.310 nan 0.000 0.551 102 G N 0.008 108.795 108.800 -0.022 0.000 2.633 102 G HA2 0.380 4.354 3.960 0.024 0.000 0.299 102 G HA3 0.380 4.354 3.960 0.024 0.000 0.299 102 G C -1.650 173.262 174.900 0.020 0.000 1.501 102 G CA -0.947 44.191 45.100 0.064 0.000 0.887 102 G HN 0.614 nan 8.290 nan 0.000 0.561 103 Q N 1.150 120.973 119.800 0.039 0.000 2.330 103 Q HA 0.071 4.426 4.340 0.024 0.000 0.279 103 Q C 0.469 176.509 176.000 0.066 0.000 1.024 103 Q CA -0.243 55.558 55.803 -0.003 0.000 0.900 103 Q CB 1.105 29.845 28.738 0.004 0.000 1.221 103 Q HN 0.613 nan 8.270 nan 0.000 0.396 104 Y N 1.650 121.929 120.300 -0.036 0.000 2.151 104 Y HA -0.285 4.279 4.550 0.024 0.000 0.284 104 Y C 2.680 178.534 175.900 -0.077 0.000 1.166 104 Y CA 1.651 59.720 58.100 -0.053 0.000 1.163 104 Y CB -0.799 37.631 38.460 -0.049 0.000 0.974 104 Y HN 0.761 nan 8.280 nan 0.000 0.511 105 S N -1.321 114.440 115.700 0.100 0.000 2.402 105 S HA -0.222 4.262 4.470 0.024 0.000 0.233 105 S C 2.023 176.576 174.600 -0.078 0.000 1.030 105 S CA 1.874 60.074 58.200 0.001 0.000 1.003 105 S CB -1.015 62.180 63.200 -0.009 0.000 0.813 105 S HN 0.607 nan 8.310 nan 0.000 0.477 106 T N -0.395 114.091 114.554 -0.113 0.000 3.037 106 T HA 0.272 4.636 4.350 0.024 0.000 0.252 106 T C 1.799 176.316 174.700 -0.305 0.000 1.073 106 T CA 0.270 62.190 62.100 -0.301 0.000 1.091 106 T CB -0.392 68.271 68.868 -0.343 0.000 0.935 106 T HN 0.322 nan 8.240 nan 0.000 0.488 107 I N 1.555 122.063 120.570 -0.103 0.000 2.226 107 I HA -0.069 4.115 4.170 0.024 0.000 0.245 107 I C 2.493 178.557 176.117 -0.089 0.000 1.100 107 I CA 1.283 62.553 61.300 -0.050 0.000 1.374 107 I CB -0.909 37.132 38.000 0.068 0.000 1.057 107 I HN 0.339 nan 8.210 nan 0.000 0.413 108 I N 1.269 121.783 120.570 -0.092 0.000 2.179 108 I HA -0.270 3.915 4.170 0.024 0.000 0.242 108 I C 2.869 178.932 176.117 -0.089 0.000 1.088 108 I CA 1.417 62.662 61.300 -0.092 0.000 1.357 108 I CB -0.544 37.402 38.000 -0.090 0.000 1.051 108 I HN 0.134 nan 8.210 nan 0.000 0.409 109 A N 1.107 123.838 122.820 -0.149 0.000 1.940 109 A HA -0.168 4.167 4.320 0.024 0.000 0.219 109 A C 2.442 180.000 177.584 -0.044 0.000 1.176 109 A CA 2.051 54.015 52.037 -0.122 0.000 0.631 109 A CB -1.471 17.369 19.000 -0.266 0.000 0.814 109 A HN 0.487 nan 8.150 nan 0.000 0.446 110 G N -0.784 107.916 108.800 -0.168 0.000 2.418 110 G HA2 -0.218 3.756 3.960 0.024 0.000 0.217 110 G HA3 -0.218 3.756 3.960 0.024 0.000 0.217 110 G C 1.633 176.607 174.900 0.124 0.000 1.158 110 G CA 1.170 46.294 45.100 0.041 0.000 0.771 110 G HN 0.484 nan 8.290 nan 0.000 0.545 111 M N 0.511 120.135 119.600 0.039 0.000 2.175 111 M HA -0.007 4.487 4.480 0.024 0.000 0.264 111 M C 1.889 178.201 176.300 0.020 0.000 1.063 111 M CA 1.066 56.380 55.300 0.022 0.000 1.119 111 M CB -0.206 32.384 32.600 -0.016 0.000 1.377 111 M HN 0.059 nan 8.290 nan 0.000 0.415 112 D N 0.060 120.483 120.400 0.037 0.000 2.178 112 D HA -0.129 4.525 4.640 0.024 0.000 0.202 112 D C 1.655 177.987 176.300 0.052 0.000 0.974 112 D CA 1.113 55.129 54.000 0.027 0.000 0.841 112 D CB -0.223 40.598 40.800 0.034 0.000 0.953 112 D HN 0.289 nan 8.370 nan 0.000 0.478 113 F N 1.354 121.302 119.950 -0.003 0.000 2.113 113 F HA -0.184 4.357 4.527 0.024 0.000 0.297 113 F C 2.187 177.946 175.800 -0.068 0.000 1.103 113 F CA 0.948 58.953 58.000 0.007 0.000 1.248 113 F CB -0.187 38.871 39.000 0.097 0.000 0.999 113 F HN -0.241 nan 8.300 nan 0.000 0.475 114 V N 0.761 120.683 119.914 0.014 0.000 2.469 114 V HA -0.321 3.813 4.120 0.024 0.000 0.251 114 V C 2.731 178.562 176.094 -0.439 0.000 1.064 114 V CA 1.608 63.681 62.300 -0.379 0.000 1.066 114 V CB -1.654 29.913 31.823 -0.427 0.000 0.667 114 V HN 0.504 nan 8.190 nan 0.000 0.461 115 A N 0.580 123.247 122.820 -0.255 0.000 1.940 115 A HA -0.235 4.100 4.320 0.024 0.000 0.219 115 A C 2.507 179.958 177.584 -0.221 0.000 1.176 115 A CA 2.620 54.535 52.037 -0.204 0.000 0.631 115 A CB -0.528 18.398 19.000 -0.124 0.000 0.814 115 A HN 0.705 nan 8.150 nan 0.000 0.446 116 S N -1.362 114.173 115.700 -0.275 0.000 2.499 116 S HA -0.021 4.463 4.470 0.024 0.000 0.225 116 S C 1.468 175.860 174.600 -0.347 0.000 1.050 116 S CA 0.983 59.023 58.200 -0.266 0.000 0.928 116 S CB -0.334 62.730 63.200 -0.226 0.000 0.803 116 S HN 0.464 nan 8.310 nan 0.000 0.506 117 D N 2.752 122.814 120.400 -0.563 0.000 2.218 117 D HA -0.158 4.497 4.640 0.024 0.000 0.204 117 D C 1.838 178.003 176.300 -0.225 0.000 0.976 117 D CA 1.484 55.171 54.000 -0.521 0.000 0.853 117 D CB -0.177 40.183 40.800 -0.733 0.000 0.939 117 D HN 0.703 nan 8.370 nan 0.000 0.481 118 K N -0.031 120.241 120.400 -0.213 0.000 2.209 118 K HA -0.086 4.248 4.320 0.024 0.000 0.204 118 K C 1.457 178.021 176.600 -0.060 0.000 1.048 118 K CA 1.533 57.778 56.287 -0.069 0.000 0.940 118 K CB -0.509 31.909 32.500 -0.135 0.000 0.729 118 K HN 0.156 nan 8.250 nan 0.000 0.451 119 N N 0.450 119.086 118.700 -0.107 0.000 2.512 119 N HA -0.013 4.741 4.740 0.024 0.000 0.183 119 N C 0.506 175.975 175.510 -0.068 0.000 1.073 119 N CA 0.629 53.632 53.050 -0.079 0.000 0.911 119 N CB -0.012 38.422 38.487 -0.088 0.000 0.964 119 N HN 0.379 nan 8.380 nan 0.000 0.447 120 N N 0.163 118.811 118.700 -0.086 0.000 2.282 120 N HA 0.059 4.814 4.740 0.024 0.000 0.185 120 N C 0.088 175.566 175.510 -0.053 0.000 1.099 120 N CA 0.149 53.157 53.050 -0.070 0.000 0.878 120 N CB 0.584 39.020 38.487 -0.085 0.000 0.993 120 N HN 0.084 nan 8.380 nan 0.000 0.481 121 R N 1.548 122.017 120.500 -0.053 0.000 2.583 121 R HA 0.197 4.552 4.340 0.024 0.000 0.268 121 R C -0.054 176.272 176.300 0.044 0.000 1.101 121 R CA -0.394 55.696 56.100 -0.017 0.000 1.180 121 R CB -0.066 30.202 30.300 -0.053 0.000 1.128 121 R HN 0.004 nan 8.270 nan 0.000 0.568 122 N N 0.087 118.840 118.700 0.089 0.000 2.898 122 N HA 0.173 4.928 4.740 0.024 0.000 0.245 122 N C -1.588 173.981 175.510 0.099 0.000 1.185 122 N CA -0.325 52.771 53.050 0.076 0.000 0.879 122 N CB 0.241 38.764 38.487 0.059 0.000 1.157 122 N HN 0.388 nan 8.380 nan 0.000 0.503 123 c N 4.493 123.153 118.600 0.101 0.000 2.787 123 c HA 0.376 4.960 4.570 0.024 0.000 0.265 123 c C -0.685 173.443 174.090 0.064 0.000 1.190 123 c CA -1.106 55.284 56.329 0.101 0.000 1.616 123 c CB 0.600 43.203 42.510 0.156 0.000 1.732 123 c HN 0.570 nan 8.230 nan 0.000 0.433 124 P HA -0.118 nan 4.420 nan 0.000 0.220 124 P C 0.828 178.140 177.300 0.020 0.000 1.148 124 P CA 1.360 64.476 63.100 0.026 0.000 0.803 124 P CB 0.426 32.137 31.700 0.018 0.000 0.782 125 K N -0.102 120.312 120.400 0.023 0.000 2.437 125 K HA 0.400 4.734 4.320 0.024 0.000 0.198 125 K C 0.779 177.392 176.600 0.020 0.000 1.024 125 K CA 0.372 56.666 56.287 0.012 0.000 1.148 125 K CB -0.152 32.351 32.500 0.006 0.000 0.860 125 K HN 0.299 nan 8.250 nan 0.000 0.515 126 G N -0.960 107.862 108.800 0.037 0.000 2.570 126 G HA2 -0.105 3.870 3.960 0.024 0.000 0.686 126 G HA3 -0.105 3.870 3.960 0.024 0.000 0.686 126 G C -1.385 173.564 174.900 0.083 0.000 1.257 126 G CA -0.896 44.232 45.100 0.046 0.000 0.846 126 G HN -0.056 nan 8.290 nan 0.000 0.627 127 V N 0.094 120.062 119.914 0.090 0.000 2.656 127 V HA 0.776 4.911 4.120 0.024 0.000 0.307 127 V C 0.396 176.562 176.094 0.120 0.000 1.051 127 V CA -0.739 61.648 62.300 0.144 0.000 0.893 127 V CB 1.739 33.654 31.823 0.153 0.000 0.999 127 V HN 1.034 nan 8.190 nan 0.000 0.426 128 V N 2.334 122.343 119.914 0.159 0.000 2.960 128 V HA 0.962 5.096 4.120 0.024 0.000 0.315 128 V C -0.028 176.169 176.094 0.171 0.000 1.087 128 V CA -0.624 61.753 62.300 0.129 0.000 0.982 128 V CB 2.071 33.962 31.823 0.113 0.000 1.039 128 V HN 1.060 nan 8.190 nan 0.000 0.437 129 A N 1.503 124.397 122.820 0.125 0.000 2.402 129 A HA 0.733 5.067 4.320 0.024 0.000 0.291 129 A C -0.618 177.029 177.584 0.106 0.000 1.051 129 A CA -0.396 51.723 52.037 0.137 0.000 0.716 129 A CB 1.778 20.820 19.000 0.069 0.000 1.223 129 A HN 0.688 nan 8.150 nan 0.000 0.425 130 S N 2.077 117.847 115.700 0.117 0.000 2.442 130 S HA 0.673 5.157 4.470 0.024 0.000 0.297 130 S C -0.721 173.934 174.600 0.092 0.000 1.131 130 S CA -0.385 57.869 58.200 0.090 0.000 1.092 130 S CB 0.049 63.295 63.200 0.077 0.000 0.998 130 S HN 0.581 nan 8.310 nan 0.000 0.478 131 L N 4.814 126.084 121.223 0.079 0.000 2.408 131 L HA 0.348 4.702 4.340 0.024 0.000 0.257 131 L C 0.137 177.058 176.870 0.085 0.000 1.053 131 L CA -0.337 54.551 54.840 0.080 0.000 0.922 131 L CB 1.381 43.476 42.059 0.060 0.000 1.261 131 L HN 0.570 nan 8.230 nan 0.000 0.458 132 S N 4.566 120.332 115.700 0.110 0.000 3.324 132 S HA 0.336 4.821 4.470 0.024 0.000 0.229 132 S C -0.040 174.654 174.600 0.155 0.000 1.417 132 S CA -0.304 57.981 58.200 0.142 0.000 1.211 132 S CB -0.491 62.812 63.200 0.172 0.000 1.157 132 S HN 0.410 nan 8.310 nan 0.000 0.491 133 L N -2.241 119.041 121.223 0.098 0.000 2.409 133 L HA 1.071 5.425 4.340 0.024 0.000 0.255 133 L C -0.204 176.714 176.870 0.080 0.000 1.027 133 L CA -0.627 54.256 54.840 0.071 0.000 0.834 133 L CB 1.051 43.150 42.059 0.066 0.000 1.426 133 L HN 0.322 nan 8.230 nan 0.000 0.411 134 G N -1.359 107.497 108.800 0.094 0.000 2.490 134 G HA2 0.721 4.695 3.960 0.024 0.000 0.308 134 G HA3 0.721 4.695 3.960 0.024 0.000 0.308 134 G C -0.814 174.211 174.900 0.207 0.000 1.286 134 G CA 0.319 45.507 45.100 0.146 0.000 0.825 134 G HN 1.395 nan 8.290 nan 0.000 0.479 135 G N -2.062 106.913 108.800 0.292 0.000 3.183 135 G HA2 0.596 4.570 3.960 0.024 0.000 0.140 135 G HA3 0.596 4.570 3.960 0.024 0.000 0.140 135 G C 0.042 175.190 174.900 0.415 0.000 1.209 135 G CA 0.840 46.129 45.100 0.315 0.000 1.438 135 G HN 2.080 nan 8.290 nan 0.000 0.700 136 G N -1.080 107.940 108.800 0.367 0.000 4.579 136 G HA2 0.573 4.547 3.960 0.024 0.000 0.237 136 G HA3 0.573 4.547 3.960 0.024 0.000 0.237 136 G C -0.521 174.439 174.900 0.100 0.000 2.441 136 G CA 0.636 45.821 45.100 0.143 0.000 0.613 136 G HN 1.720 nan 8.290 nan 0.000 0.284 137 Y N -0.717 119.589 120.300 0.010 0.000 2.502 137 Y HA 0.108 4.672 4.550 0.024 0.000 0.047 137 Y C -0.093 175.819 175.900 0.021 0.000 1.698 137 Y CA 0.750 58.839 58.100 -0.018 0.000 1.422 137 Y CB -0.579 37.847 38.460 -0.056 0.000 2.067 137 Y HN 1.503 nan 8.280 nan 0.000 0.253 138 S N 0.433 115.716 115.700 -0.694 0.000 2.520 138 S HA 0.247 4.731 4.470 0.024 0.000 0.327 138 S C 0.304 174.416 174.600 -0.813 0.000 0.591 138 S CA 0.607 58.503 58.200 -0.507 0.000 0.675 138 S CB -0.869 62.046 63.200 -0.475 0.000 1.031 138 S HN 1.905 nan 8.310 nan 0.000 0.558 139 S N 2.916 118.316 115.700 -0.499 0.000 2.440 139 S HA -0.076 4.408 4.470 0.024 0.000 0.238 139 S C 1.797 176.248 174.600 -0.249 0.000 1.010 139 S CA 1.967 59.993 58.200 -0.290 0.000 0.972 139 S CB -0.246 62.979 63.200 0.042 0.000 0.774 139 S HN 0.643 nan 8.310 nan 0.000 0.501 140 S N 0.548 116.102 115.700 -0.244 0.000 2.387 140 S HA 0.050 4.534 4.470 0.024 0.000 0.226 140 S C 1.850 176.296 174.600 -0.257 0.000 1.026 140 S CA 1.084 59.165 58.200 -0.199 0.000 0.972 140 S CB -0.350 62.759 63.200 -0.153 0.000 0.814 140 S HN 0.483 nan 8.310 nan 0.000 0.477 141 V N 2.550 122.223 119.914 -0.403 0.000 2.307 141 V HA -0.138 3.997 4.120 0.024 0.000 0.245 141 V C 2.029 177.948 176.094 -0.291 0.000 1.045 141 V CA 1.612 63.664 62.300 -0.414 0.000 1.024 141 V CB -0.959 30.449 31.823 -0.690 0.000 0.651 141 V HN 0.366 nan 8.190 nan 0.000 0.449 142 N N 0.351 118.857 118.700 -0.323 0.000 2.061 142 N HA -0.195 4.560 4.740 0.024 0.000 0.193 142 N C 2.124 177.553 175.510 -0.134 0.000 1.030 142 N CA 1.862 54.788 53.050 -0.208 0.000 0.856 142 N CB -0.644 37.712 38.487 -0.218 0.000 1.023 142 N HN 0.403 nan 8.380 nan 0.000 0.424 143 S N -0.217 115.399 115.700 -0.139 0.000 2.374 143 S HA -0.124 4.361 4.470 0.024 0.000 0.227 143 S C 1.889 176.440 174.600 -0.082 0.000 1.037 143 S CA 1.435 59.580 58.200 -0.091 0.000 1.024 143 S CB -0.379 62.769 63.200 -0.087 0.000 0.861 143 S HN 0.437 nan 8.310 nan 0.000 0.456 144 A N 0.959 123.718 122.820 -0.102 0.000 1.929 144 A HA 0.312 4.646 4.320 0.024 0.000 0.216 144 A C 2.438 179.982 177.584 -0.067 0.000 1.176 144 A CA 1.629 53.616 52.037 -0.082 0.000 0.628 144 A CB -1.236 17.707 19.000 -0.095 0.000 0.816 144 A HN 0.733 nan 8.150 nan 0.000 0.444 145 A N 0.079 122.856 122.820 -0.073 0.000 1.902 145 A HA 0.145 4.480 4.320 0.024 0.000 0.217 145 A C 2.504 180.066 177.584 -0.037 0.000 1.181 145 A CA 2.087 54.094 52.037 -0.049 0.000 0.623 145 A CB -1.022 17.949 19.000 -0.049 0.000 0.818 145 A HN 1.013 nan 8.150 nan 0.000 0.443 146 A N -0.177 122.619 122.820 -0.039 0.000 1.877 146 A HA -0.182 4.153 4.320 0.024 0.000 0.216 146 A C 2.259 179.826 177.584 -0.028 0.000 1.186 146 A CA 1.551 53.572 52.037 -0.027 0.000 0.620 146 A CB -0.516 18.469 19.000 -0.025 0.000 0.822 146 A HN 0.545 nan 8.150 nan 0.000 0.443 147 R N -1.218 119.261 120.500 -0.036 0.000 2.083 147 R HA -0.151 4.203 4.340 0.024 0.000 0.237 147 R C 2.124 178.400 176.300 -0.040 0.000 1.137 147 R CA 1.502 57.580 56.100 -0.036 0.000 0.951 147 R CB -0.747 29.529 30.300 -0.040 0.000 0.851 147 R HN 0.478 nan 8.270 nan 0.000 0.434 148 L N 1.502 122.699 121.223 -0.044 0.000 2.043 148 L HA -0.245 4.110 4.340 0.024 0.000 0.212 148 L C 2.407 179.251 176.870 -0.043 0.000 1.075 148 L CA 1.909 56.718 54.840 -0.051 0.000 0.752 148 L CB -0.590 41.440 42.059 -0.048 0.000 0.891 148 L HN 0.100 nan 8.230 nan 0.000 0.432 149 Q N -1.044 118.740 119.800 -0.028 0.000 2.119 149 Q HA -0.131 4.224 4.340 0.024 0.000 0.201 149 Q C 2.204 178.195 176.000 -0.017 0.000 0.972 149 Q CA 2.020 57.813 55.803 -0.016 0.000 0.847 149 Q CB -0.269 28.466 28.738 -0.006 0.000 0.903 149 Q HN 0.549 nan 8.270 nan 0.000 0.433 150 S N -0.072 115.616 115.700 -0.020 0.000 2.399 150 S HA -0.130 4.355 4.470 0.024 0.000 0.231 150 S C 1.786 176.371 174.600 -0.024 0.000 1.022 150 S CA 1.078 59.267 58.200 -0.019 0.000 0.983 150 S CB -0.382 62.806 63.200 -0.020 0.000 0.803 150 S HN 0.674 nan 8.310 nan 0.000 0.480 151 S N 0.514 116.193 115.700 -0.035 0.000 2.555 151 S HA 0.285 4.769 4.470 0.024 0.000 0.230 151 S C 1.300 175.877 174.600 -0.038 0.000 0.978 151 S CA 0.641 58.815 58.200 -0.043 0.000 0.934 151 S CB -0.094 63.068 63.200 -0.062 0.000 0.766 151 S HN 0.777 nan 8.310 nan 0.000 0.533 152 G N -0.166 108.617 108.800 -0.028 0.000 2.181 152 G HA2 -0.090 3.884 3.960 0.024 0.000 0.152 152 G HA3 -0.090 3.884 3.960 0.024 0.000 0.152 152 G C -0.357 174.534 174.900 -0.014 0.000 1.026 152 G CA -0.301 44.788 45.100 -0.018 0.000 0.699 152 G HN 0.732 nan 8.290 nan 0.000 0.497 153 V N 1.256 121.160 119.914 -0.018 0.000 2.540 153 V HA 0.693 4.827 4.120 0.024 0.000 0.302 153 V C 0.634 176.733 176.094 0.009 0.000 1.035 153 V CA -1.093 61.201 62.300 -0.009 0.000 0.873 153 V CB 1.909 33.703 31.823 -0.048 0.000 0.992 153 V HN 0.401 nan 8.190 nan 0.000 0.428 154 M N 5.272 124.891 119.600 0.031 0.000 2.266 154 M HA 0.323 4.817 4.480 0.024 0.000 0.340 154 M C -0.955 175.371 176.300 0.043 0.000 1.486 154 M CA 0.127 55.451 55.300 0.041 0.000 1.209 154 M CB 0.666 33.299 32.600 0.055 0.000 1.714 154 M HN 0.497 nan 8.290 nan 0.000 0.459 155 V N 5.678 125.611 119.914 0.033 0.000 2.406 155 V HA 0.583 4.718 4.120 0.024 0.000 0.272 155 V C 0.302 176.420 176.094 0.041 0.000 1.043 155 V CA -0.709 61.611 62.300 0.033 0.000 0.915 155 V CB 0.834 32.666 31.823 0.016 0.000 0.988 155 V HN 0.899 nan 8.190 nan 0.000 0.466 156 A N 5.538 128.388 122.820 0.049 0.000 2.318 156 A HA 0.881 5.215 4.320 0.024 0.000 0.317 156 A C -0.507 177.105 177.584 0.047 0.000 1.159 156 A CA -0.508 51.559 52.037 0.050 0.000 0.799 156 A CB 1.574 20.610 19.000 0.060 0.000 1.194 156 A HN 1.279 nan 8.150 nan 0.000 0.479 157 V N -0.407 119.529 119.914 0.038 0.000 3.001 157 V HA 0.961 5.096 4.120 0.024 0.000 0.314 157 V C 0.246 176.359 176.094 0.032 0.000 1.099 157 V CA -0.539 61.784 62.300 0.039 0.000 0.989 157 V CB 1.303 33.145 31.823 0.032 0.000 1.040 157 V HN 1.702 nan 8.190 nan 0.000 0.434 158 A N 1.672 124.516 122.820 0.041 0.000 2.371 158 A HA 0.802 5.137 4.320 0.024 0.000 0.257 158 A C 1.335 178.926 177.584 0.013 0.000 1.089 158 A CA 0.109 52.165 52.037 0.031 0.000 0.794 158 A CB 0.930 19.961 19.000 0.052 0.000 1.029 158 A HN 2.080 nan 8.150 nan 0.000 0.488 159 A N 1.378 124.188 122.820 -0.016 0.000 1.930 159 A HA 0.491 4.825 4.320 0.024 0.000 0.215 159 A C 1.350 178.906 177.584 -0.046 0.000 1.176 159 A CA 1.553 53.571 52.037 -0.032 0.000 0.632 159 A CB -0.671 18.280 19.000 -0.082 0.000 0.819 159 A HN 2.742 nan 8.150 nan 0.000 0.445 160 G N -1.962 106.806 108.800 -0.054 0.000 2.362 160 G HA2 0.107 4.081 3.960 0.024 0.000 0.656 160 G HA3 0.107 4.081 3.960 0.024 0.000 0.656 160 G C -0.725 174.123 174.900 -0.087 0.000 1.376 160 G CA -0.163 44.850 45.100 -0.145 0.000 0.971 160 G HN 0.111 nan 8.290 nan 0.000 0.636 161 N N 0.228 118.859 118.700 -0.115 0.000 2.235 161 N HA 0.078 4.832 4.740 0.024 0.000 0.231 161 N C 0.961 176.466 175.510 -0.008 0.000 1.177 161 N CA -0.298 52.761 53.050 0.014 0.000 0.874 161 N CB 0.399 38.848 38.487 -0.063 0.000 1.097 161 N HN 0.517 nan 8.380 nan 0.000 0.518 162 N N 1.576 120.184 118.700 -0.153 0.000 2.461 162 N HA -0.050 4.704 4.740 0.024 0.000 0.188 162 N C 0.143 175.653 175.510 0.000 0.000 1.134 162 N CA 0.105 53.095 53.050 -0.101 0.000 0.878 162 N CB -0.001 38.348 38.487 -0.230 0.000 0.972 162 N HN 0.171 nan 8.380 nan 0.000 0.456 163 N N 0.732 119.455 118.700 0.040 0.000 2.714 163 N HA -0.210 4.545 4.740 0.024 0.000 0.252 163 N C -0.905 174.647 175.510 0.070 0.000 1.014 163 N CA 0.720 53.839 53.050 0.116 0.000 0.735 163 N CB -0.882 37.702 38.487 0.161 0.000 0.924 163 N HN 0.398 nan 8.380 nan 0.000 0.540 164 A N -0.273 122.468 122.820 -0.131 0.000 2.524 164 A HA 0.463 4.798 4.320 0.024 0.000 0.286 164 A C -0.719 176.527 177.584 -0.562 0.000 1.203 164 A CA -0.565 51.350 52.037 -0.204 0.000 0.736 164 A CB 1.002 20.050 19.000 0.080 0.000 1.322 164 A HN 0.260 nan 8.150 nan 0.000 0.424 165 D N 0.761 120.940 120.400 -0.368 0.000 2.371 165 D HA 0.329 4.984 4.640 0.024 0.000 0.256 165 D C 1.287 177.578 176.300 -0.014 0.000 1.193 165 D CA 0.658 54.482 54.000 -0.293 0.000 0.881 165 D CB 1.478 42.246 40.800 -0.053 0.000 1.143 165 D HN 0.555 nan 8.370 nan 0.000 0.473 166 A N 5.446 128.257 122.820 -0.015 0.000 2.178 166 A HA -0.197 4.137 4.320 0.024 0.000 0.218 166 A C 2.116 179.812 177.584 0.186 0.000 1.157 166 A CA 0.957 53.082 52.037 0.147 0.000 0.689 166 A CB -0.374 18.663 19.000 0.061 0.000 0.787 166 A HN 0.771 nan 8.150 nan 0.000 0.465 167 R N 0.128 120.685 120.500 0.095 0.000 2.200 167 R HA -0.115 4.240 4.340 0.024 0.000 0.234 167 R C 0.625 176.935 176.300 0.016 0.000 1.127 167 R CA 1.897 58.032 56.100 0.059 0.000 0.989 167 R CB -0.753 29.556 30.300 0.015 0.000 0.869 167 R HN 0.642 nan 8.270 nan 0.000 0.459 168 N N -0.860 117.808 118.700 -0.053 0.000 2.280 168 N HA 0.056 4.811 4.740 0.024 0.000 0.192 168 N C -0.965 174.256 175.510 -0.483 0.000 1.109 168 N CA -0.150 52.731 53.050 -0.282 0.000 0.855 168 N CB 0.317 38.544 38.487 -0.433 0.000 0.974 168 N HN 0.134 nan 8.380 nan 0.000 0.482 169 Y N 0.101 120.481 120.300 0.132 0.000 2.341 169 Y HA 0.367 4.932 4.550 0.025 0.000 0.338 169 Y C 0.022 175.993 175.900 0.118 0.000 0.965 169 Y CA -0.889 57.286 58.100 0.125 0.000 1.108 169 Y CB 1.633 40.135 38.460 0.070 0.000 1.180 169 Y HN -0.233 nan 8.280 nan 0.000 0.458 170 S N 4.618 120.422 115.700 0.173 0.000 2.525 170 S HA 0.545 5.029 4.470 0.024 0.000 0.278 170 S C -2.031 172.577 174.600 0.012 0.000 1.234 170 S CA -0.715 57.465 58.200 -0.032 0.000 1.058 170 S CB 1.252 64.269 63.200 -0.304 0.000 0.983 170 S HN 0.724 nan 8.310 nan 0.000 0.495 171 P HA -0.134 nan 4.420 nan 0.000 0.535 171 P C 0.565 177.874 177.300 0.014 0.000 0.593 171 P CA 1.219 64.306 63.100 -0.021 0.000 2.509 171 P CB -0.967 30.743 31.700 0.016 0.000 1.141 172 A N 0.229 123.082 122.820 0.055 0.000 1.865 172 A HA -0.189 4.145 4.320 0.024 0.000 0.217 172 A C 2.002 179.630 177.584 0.073 0.000 1.191 172 A CA 3.053 55.130 52.037 0.067 0.000 0.623 172 A CB -1.703 17.355 19.000 0.098 0.000 0.826 172 A HN 0.412 nan 8.150 nan 0.000 0.444 173 S N -0.157 115.607 115.700 0.107 0.000 2.547 173 S HA -0.043 4.442 4.470 0.024 0.000 0.235 173 S C 0.695 175.353 174.600 0.098 0.000 0.980 173 S CA 0.825 59.101 58.200 0.127 0.000 0.941 173 S CB -0.336 63.002 63.200 0.230 0.000 0.763 173 S HN 0.541 nan 8.310 nan 0.000 0.532 174 E N 3.041 123.273 120.200 0.053 0.000 2.220 174 E HA 0.249 4.613 4.350 0.024 0.000 0.272 174 E C -1.841 174.780 176.600 0.034 0.000 1.099 174 E CA -2.492 53.927 56.400 0.032 0.000 0.907 174 E CB 0.781 30.477 29.700 -0.007 0.000 1.022 174 E HN 0.076 nan 8.360 nan 0.000 0.428 175 P HA -0.205 nan 4.420 nan 0.000 0.216 175 P C 1.000 178.317 177.300 0.029 0.000 1.150 175 P CA 1.750 64.872 63.100 0.036 0.000 0.843 175 P CB 0.114 31.836 31.700 0.037 0.000 0.787 176 S N -1.215 114.499 115.700 0.022 0.000 2.419 176 S HA -0.060 4.424 4.470 0.024 0.000 0.233 176 S C 1.131 175.743 174.600 0.019 0.000 1.016 176 S CA 0.879 59.090 58.200 0.018 0.000 0.974 176 S CB -1.730 61.476 63.200 0.010 0.000 0.786 176 S HN 0.110 nan 8.310 nan 0.000 0.492 177 V N -1.597 118.328 119.914 0.018 0.000 3.369 177 V HA 0.544 4.678 4.120 0.024 0.000 0.309 177 V C 0.445 176.555 176.094 0.028 0.000 1.069 177 V CA -1.464 60.848 62.300 0.020 0.000 1.042 177 V CB 0.799 32.630 31.823 0.014 0.000 1.192 177 V HN 0.345 nan 8.190 nan 0.000 0.447 178 c N 1.972 120.592 118.600 0.032 0.000 2.225 178 c HA 0.596 5.181 4.570 0.024 0.000 0.328 178 c C 0.724 174.828 174.090 0.023 0.000 1.187 178 c CA -0.025 56.324 56.329 0.034 0.000 1.665 178 c CB -1.008 41.530 42.510 0.046 0.000 2.253 178 c HN 0.998 nan 8.230 nan 0.000 0.497 179 T N 5.720 120.281 114.554 0.012 0.000 2.729 179 T HA 0.323 4.687 4.350 0.024 0.000 0.296 179 T C 0.024 174.691 174.700 -0.053 0.000 0.928 179 T CA -0.223 61.872 62.100 -0.009 0.000 1.045 179 T CB 0.533 69.399 68.868 -0.003 0.000 0.902 179 T HN 0.506 nan 8.240 nan 0.000 0.500 180 V N 3.307 123.185 119.914 -0.060 0.000 2.465 180 V HA 0.681 4.816 4.120 0.024 0.000 0.279 180 V C 0.963 176.926 176.094 -0.219 0.000 1.045 180 V CA -0.756 61.476 62.300 -0.113 0.000 0.938 180 V CB 1.253 33.059 31.823 -0.028 0.000 0.986 180 V HN 0.970 nan 8.190 nan 0.000 0.467 181 G N 2.459 110.955 108.800 -0.507 0.000 2.552 181 G HA2 0.742 4.717 3.960 0.024 0.000 0.318 181 G HA3 0.742 4.717 3.960 0.024 0.000 0.318 181 G C -0.656 174.050 174.900 -0.323 0.000 1.240 181 G CA -0.359 44.319 45.100 -0.704 0.000 1.002 181 G HN 1.111 nan 8.290 nan 0.000 0.493 182 A N -0.203 122.612 122.820 -0.008 0.000 2.350 182 A HA 0.800 5.134 4.320 0.024 0.000 0.324 182 A C 0.174 177.970 177.584 0.353 0.000 1.118 182 A CA -0.145 52.017 52.037 0.208 0.000 0.783 182 A CB 1.379 20.531 19.000 0.254 0.000 1.236 182 A HN 1.666 nan 8.150 nan 0.000 0.457 183 S N 0.962 116.849 115.700 0.312 0.000 2.600 183 S HA 0.765 5.249 4.470 0.024 0.000 0.300 183 S C -0.941 173.795 174.600 0.227 0.000 1.087 183 S CA -0.489 57.850 58.200 0.233 0.000 0.965 183 S CB 1.738 65.070 63.200 0.220 0.000 1.089 183 S HN 0.900 nan 8.310 nan 0.000 0.496 184 D N -0.280 120.164 120.400 0.073 0.000 2.340 184 D HA 0.372 5.027 4.640 0.024 0.000 0.243 184 D C 1.002 177.054 176.300 -0.412 0.000 0.988 184 D CA -1.097 52.860 54.000 -0.071 0.000 0.959 184 D CB 1.116 41.854 40.800 -0.103 0.000 1.226 184 D HN 0.548 nan 8.370 nan 0.000 0.509 185 R N -0.296 119.543 120.500 -1.102 0.000 2.204 185 R HA -0.230 4.124 4.340 0.024 0.000 0.253 185 R C 0.367 176.088 176.300 -0.966 0.000 1.172 185 R CA 1.550 56.771 56.100 -1.466 0.000 0.994 185 R CB -0.302 28.916 30.300 -1.802 0.000 0.874 185 R HN 0.554 nan 8.270 nan 0.000 0.462 186 Y N 0.540 120.664 120.300 -0.294 0.000 2.645 186 Y HA 0.173 4.732 4.550 0.014 0.000 0.307 186 Y C -0.149 175.672 175.900 -0.132 0.000 1.151 186 Y CA -0.638 57.353 58.100 -0.181 0.000 1.291 186 Y CB 0.109 38.477 38.460 -0.154 0.000 1.135 186 Y HN 0.061 nan 8.280 nan 0.000 0.523 187 D N 0.474 120.829 120.400 -0.075 0.000 2.837 187 D HA -0.230 4.425 4.640 0.024 0.000 0.230 187 D C -0.186 176.080 176.300 -0.057 0.000 1.152 187 D CA 0.688 54.659 54.000 -0.048 0.000 0.736 187 D CB -0.777 40.001 40.800 -0.036 0.000 1.084 187 D HN 0.452 nan 8.370 nan 0.000 0.429 188 R N 0.167 120.637 120.500 -0.049 0.000 2.532 188 R HA 0.453 4.807 4.340 0.024 0.000 0.295 188 R C 0.672 176.926 176.300 -0.076 0.000 0.968 188 R CA -0.916 55.147 56.100 -0.061 0.000 0.916 188 R CB 1.822 32.108 30.300 -0.024 0.000 1.124 188 R HN 0.015 nan 8.270 nan 0.000 0.463 189 R N 1.655 122.090 120.500 -0.108 0.000 2.484 189 R HA 0.041 4.395 4.340 0.024 0.000 0.293 189 R C -0.543 175.706 176.300 -0.086 0.000 1.023 189 R CA 0.169 56.231 56.100 -0.063 0.000 1.037 189 R CB 0.531 30.799 30.300 -0.052 0.000 0.951 189 R HN 0.596 nan 8.270 nan 0.000 0.418 190 S N 2.314 117.927 115.700 -0.144 0.000 2.558 190 S HA -0.097 4.388 4.470 0.024 0.000 0.287 190 S C 1.475 175.785 174.600 -0.484 0.000 1.321 190 S CA 0.131 58.052 58.200 -0.466 0.000 1.048 190 S CB 1.095 63.742 63.200 -0.921 0.000 0.844 190 S HN 0.839 nan 8.310 nan 0.000 0.512 191 S N 1.721 117.149 115.700 -0.453 0.000 2.419 191 S HA -0.170 4.314 4.470 0.024 0.000 0.235 191 S C 1.240 175.779 174.600 -0.102 0.000 1.019 191 S CA 1.342 59.435 58.200 -0.179 0.000 0.982 191 S CB -0.653 62.529 63.200 -0.031 0.000 0.789 191 S HN 0.839 nan 8.310 nan 0.000 0.490 192 F N 1.455 121.457 119.950 0.087 0.000 2.727 192 F HA 0.535 5.075 4.527 0.022 0.000 0.302 192 F C 0.745 176.585 175.800 0.067 0.000 1.097 192 F CA -0.949 57.092 58.000 0.067 0.000 1.330 192 F CB -0.790 38.236 39.000 0.044 0.000 1.084 192 F HN 0.112 nan 8.300 nan 0.000 0.578 193 S N 1.732 117.455 115.700 0.037 0.000 2.510 193 S HA 0.157 4.641 4.470 0.024 0.000 0.279 193 S C 0.075 174.772 174.600 0.162 0.000 1.284 193 S CA -0.474 57.822 58.200 0.161 0.000 1.059 193 S CB -0.422 62.856 63.200 0.130 0.000 0.901 193 S HN 0.485 nan 8.310 nan 0.000 0.491 194 N N 3.023 121.757 118.700 0.058 0.000 2.454 194 N HA 0.237 4.991 4.740 0.024 0.000 0.254 194 N C -0.361 175.160 175.510 0.018 0.000 1.228 194 N CA 0.189 53.196 53.050 -0.071 0.000 0.900 194 N CB 0.376 38.779 38.487 -0.140 0.000 1.089 194 N HN 0.735 nan 8.380 nan 0.000 0.449 195 Y N 0.075 120.442 120.300 0.111 0.000 3.012 195 Y HA 0.883 5.447 4.550 0.023 0.000 0.324 195 Y C 0.611 176.581 175.900 0.118 0.000 1.342 195 Y CA -0.749 57.441 58.100 0.149 0.000 1.076 195 Y CB 0.162 38.731 38.460 0.181 0.000 1.372 195 Y HN 0.645 nan 8.280 nan 0.000 0.688 196 G N -0.546 108.509 108.800 0.425 0.000 2.408 196 G HA2 0.105 4.080 3.960 0.024 0.000 0.682 196 G HA3 0.105 4.080 3.960 0.024 0.000 0.682 196 G C 0.069 175.081 174.900 0.185 0.000 1.303 196 G CA -0.236 45.017 45.100 0.256 0.000 0.966 196 G HN 1.381 nan 8.290 nan 0.000 0.560 197 S N -1.406 114.373 115.700 0.132 0.000 2.528 197 S HA 0.194 4.679 4.470 0.024 0.000 0.219 197 S C 2.131 176.777 174.600 0.077 0.000 0.985 197 S CA 1.549 59.806 58.200 0.095 0.000 0.914 197 S CB 0.849 64.096 63.200 0.077 0.000 0.776 197 S HN 1.723 nan 8.310 nan 0.000 0.526 198 V N 0.877 120.836 119.914 0.074 0.000 2.871 198 V HA 0.275 4.410 4.120 0.024 0.000 0.256 198 V C 0.703 176.826 176.094 0.048 0.000 1.082 198 V CA 0.433 62.769 62.300 0.060 0.000 1.105 198 V CB -0.516 31.344 31.823 0.062 0.000 0.713 198 V HN 0.471 nan 8.190 nan 0.000 0.473 199 L N 0.905 122.158 121.223 0.051 0.000 2.485 199 L HA 0.090 4.444 4.340 0.024 0.000 0.275 199 L C 0.984 177.874 176.870 0.033 0.000 1.207 199 L CA 1.028 55.876 54.840 0.013 0.000 0.855 199 L CB 0.707 42.767 42.059 0.002 0.000 1.114 199 L HN 0.283 nan 8.230 nan 0.000 0.485 200 D N 1.641 122.045 120.400 0.008 0.000 2.615 200 D HA 0.270 4.925 4.640 0.024 0.000 0.259 200 D C -0.431 175.909 176.300 0.067 0.000 0.999 200 D CA 0.278 54.303 54.000 0.041 0.000 0.938 200 D CB 0.562 41.385 40.800 0.037 0.000 1.121 200 D HN 0.297 nan 8.370 nan 0.000 0.487 201 I N -1.226 119.362 120.570 0.030 0.000 3.095 201 I HA 0.417 4.601 4.170 0.024 0.000 0.310 201 I C -1.842 174.280 176.117 0.007 0.000 1.196 201 I CA -0.919 60.436 61.300 0.092 0.000 0.985 201 I CB 1.961 40.014 38.000 0.088 0.000 1.250 201 I HN -0.257 nan 8.210 nan 0.000 0.446 202 F N 2.718 122.698 119.950 0.051 0.000 2.508 202 F HA 0.827 5.368 4.527 0.023 0.000 0.325 202 F C 0.570 176.390 175.800 0.033 0.000 1.090 202 F CA -0.265 57.763 58.000 0.047 0.000 0.945 202 F CB 2.144 41.167 39.000 0.039 0.000 1.156 202 F HN 0.469 nan 8.300 nan 0.000 0.463 203 G N 2.250 111.138 108.800 0.146 0.000 2.642 203 G HA2 0.614 4.589 3.960 0.024 0.000 0.293 203 G HA3 0.614 4.589 3.960 0.024 0.000 0.293 203 G C -3.254 171.635 174.900 -0.019 0.000 1.341 203 G CA -2.096 43.023 45.100 0.031 0.000 0.916 203 G HN 0.225 nan 8.290 nan 0.000 0.474 204 P HA 0.216 nan 4.420 nan 0.000 0.263 204 P C 0.623 177.864 177.300 -0.099 0.000 1.195 204 P CA 0.613 63.500 63.100 -0.355 0.000 0.762 204 P CB 1.304 32.282 31.700 -1.205 0.000 0.799 205 G N 1.672 110.595 108.800 0.204 0.000 3.430 205 G HA2 0.046 4.020 3.960 0.024 0.000 0.222 205 G HA3 0.046 4.020 3.960 0.024 0.000 0.222 205 G C -0.159 174.989 174.900 0.414 0.000 1.102 205 G CA 0.123 45.397 45.100 0.291 0.000 0.927 205 G HN 0.421 nan 8.290 nan 0.000 0.597 206 T N 1.418 116.269 114.554 0.494 0.000 2.771 206 T HA 0.492 4.856 4.350 0.024 0.000 0.281 206 T C 0.412 175.389 174.700 0.462 0.000 0.982 206 T CA 0.096 62.463 62.100 0.446 0.000 0.978 206 T CB 1.427 70.468 68.868 0.288 0.000 0.930 206 T HN 0.255 nan 8.240 nan 0.000 0.447 207 S N 1.974 117.865 115.700 0.319 0.000 3.697 207 S HA -0.132 4.352 4.470 0.024 0.000 0.388 207 S C 0.081 174.899 174.600 0.363 0.000 0.941 207 S CA -0.047 58.318 58.200 0.275 0.000 1.247 207 S CB -1.467 61.860 63.200 0.211 0.000 0.904 207 S HN 0.654 nan 8.310 nan 0.000 0.518 208 I N 1.777 122.493 120.570 0.244 0.000 2.312 208 I HA 0.309 4.493 4.170 0.024 0.000 0.290 208 I C 0.263 176.450 176.117 0.118 0.000 1.008 208 I CA -0.745 60.645 61.300 0.151 0.000 1.226 208 I CB 1.130 39.217 38.000 0.146 0.000 1.371 208 I HN 0.299 nan 8.210 nan 0.000 0.468 209 L N 7.338 128.566 121.223 0.009 0.000 2.380 209 L HA 0.450 4.804 4.340 0.024 0.000 0.273 209 L C -0.015 176.616 176.870 -0.399 0.000 1.138 209 L CA 1.047 55.814 54.840 -0.122 0.000 0.832 209 L CB 1.052 43.049 42.059 -0.104 0.000 1.124 209 L HN 0.662 nan 8.230 nan 0.000 0.454 210 S N 1.514 116.858 115.700 -0.594 0.000 2.661 210 S HA 0.579 5.064 4.470 0.024 0.000 0.268 210 S C -0.850 173.319 174.600 -0.720 0.000 1.162 210 S CA -0.117 57.499 58.200 -0.973 0.000 0.817 210 S CB 0.861 63.261 63.200 -1.333 0.000 1.141 210 S HN 0.980 nan 8.310 nan 0.000 0.477 211 T N 0.434 114.631 114.554 -0.594 0.000 2.918 211 T HA 0.488 4.852 4.350 0.024 0.000 0.302 211 T C -0.409 174.349 174.700 0.097 0.000 1.045 211 T CA -0.282 61.626 62.100 -0.320 0.000 1.114 211 T CB 0.538 69.020 68.868 -0.643 0.000 0.965 211 T HN 0.548 nan 8.240 nan 0.000 0.540 212 W N 3.081 124.388 121.300 0.012 0.000 3.032 212 W HA 0.486 5.163 4.660 0.028 0.000 0.341 212 W C -0.652 175.975 176.519 0.180 0.000 1.202 212 W CA -1.724 55.684 57.345 0.104 0.000 1.132 212 W CB 1.688 31.196 29.460 0.080 0.000 1.465 212 W HN 0.858 nan 8.180 nan 0.000 0.576 213 I N 0.858 121.362 120.570 -0.110 0.000 2.938 213 I HA 0.514 4.698 4.170 0.024 0.000 0.285 213 I C 0.985 177.179 176.117 0.128 0.000 1.182 213 I CA 1.225 62.512 61.300 -0.022 0.000 1.388 213 I CB 0.071 37.952 38.000 -0.198 0.000 1.390 213 I HN 0.744 nan 8.210 nan 0.000 0.600 214 G N 2.375 111.213 108.800 0.064 0.000 2.136 214 G HA2 0.103 4.078 3.960 0.024 0.000 0.242 214 G HA3 0.103 4.078 3.960 0.024 0.000 0.242 214 G C 1.005 175.901 174.900 -0.007 0.000 0.989 214 G CA 0.087 45.214 45.100 0.046 0.000 0.682 214 G HN 2.420 nan 8.290 nan 0.000 0.522 215 G N -1.373 107.373 108.800 -0.091 0.000 2.246 215 G HA2 0.175 4.150 3.960 0.024 0.000 0.273 215 G HA3 0.175 4.150 3.960 0.024 0.000 0.273 215 G C 0.582 175.389 174.900 -0.155 0.000 1.055 215 G CA 1.453 46.286 45.100 -0.445 0.000 0.851 215 G HN 2.411 nan 8.290 nan 0.000 0.500 216 S N -1.511 114.285 115.700 0.160 0.000 2.806 216 S HA 0.949 5.434 4.470 0.024 0.000 0.315 216 S C -0.084 174.710 174.600 0.323 0.000 1.127 216 S CA 0.356 58.692 58.200 0.226 0.000 0.918 216 S CB 2.704 66.022 63.200 0.195 0.000 1.240 216 S HN 1.731 nan 8.310 nan 0.000 0.552 217 T N -2.107 112.538 114.554 0.152 0.000 2.865 217 T HA 0.881 5.245 4.350 0.024 0.000 0.294 217 T C -1.055 173.598 174.700 -0.079 0.000 1.119 217 T CA -0.978 61.137 62.100 0.026 0.000 1.007 217 T CB 1.782 70.557 68.868 -0.155 0.000 1.225 217 T HN 1.330 nan 8.240 nan 0.000 0.515 218 R N -0.162 120.254 120.500 -0.140 0.000 2.825 218 R HA 0.462 4.816 4.340 0.024 0.000 0.274 218 R C -1.854 174.368 176.300 -0.130 0.000 1.026 218 R CA -0.725 55.242 56.100 -0.222 0.000 0.867 218 R CB 0.799 30.810 30.300 -0.481 0.000 1.268 218 R HN 0.604 nan 8.270 nan 0.000 0.491 219 S N 1.593 117.217 115.700 -0.126 0.000 2.562 219 S HA 0.722 5.206 4.470 0.024 0.000 0.275 219 S C 0.190 174.711 174.600 -0.131 0.000 1.281 219 S CA -0.486 57.687 58.200 -0.045 0.000 1.045 219 S CB 0.345 63.539 63.200 -0.010 0.000 0.962 219 S HN 0.442 nan 8.310 nan 0.000 0.503 220 I N -0.841 119.665 120.570 -0.106 0.000 3.149 220 I HA 0.714 4.898 4.170 0.024 0.000 0.310 220 I C -0.955 175.128 176.117 -0.057 0.000 1.343 220 I CA -0.825 60.374 61.300 -0.168 0.000 0.955 220 I CB 2.018 39.816 38.000 -0.337 0.000 1.309 220 I HN 0.445 nan 8.210 nan 0.000 0.478 221 S N 0.490 116.156 115.700 -0.056 0.000 2.634 221 S HA 1.040 5.524 4.470 0.024 0.000 0.296 221 S C -0.224 174.291 174.600 -0.142 0.000 1.104 221 S CA -0.286 57.934 58.200 0.033 0.000 0.920 221 S CB 1.760 65.056 63.200 0.159 0.000 1.111 221 S HN 1.514 nan 8.310 nan 0.000 0.493 222 G N 0.273 109.076 108.800 0.006 0.000 2.326 222 G HA2 0.191 4.165 3.960 0.024 0.000 0.413 222 G HA3 0.191 4.165 3.960 0.024 0.000 0.413 222 G C 0.185 175.222 174.900 0.229 0.000 1.444 222 G CA -0.109 44.922 45.100 -0.115 0.000 1.002 222 G HN 0.944 nan 8.290 nan 0.000 0.649 223 T N -1.631 113.065 114.554 0.237 0.000 3.155 223 T HA 0.090 4.455 4.350 0.024 0.000 0.264 223 T C 2.133 176.905 174.700 0.120 0.000 1.160 223 T CA 1.943 64.151 62.100 0.180 0.000 1.075 223 T CB -0.107 68.835 68.868 0.123 0.000 0.921 223 T HN 0.676 nan 8.240 nan 0.000 0.533 224 S N 1.574 117.341 115.700 0.112 0.000 2.395 224 S HA 0.086 4.570 4.470 0.024 0.000 0.225 224 S C 1.683 176.330 174.600 0.078 0.000 1.027 224 S CA 0.767 59.035 58.200 0.115 0.000 0.965 224 S CB -0.319 63.005 63.200 0.206 0.000 0.812 224 S HN 0.346 nan 8.310 nan 0.000 0.482 225 M N 1.492 121.151 119.600 0.098 0.000 2.419 225 M HA 0.290 4.785 4.480 0.024 0.000 0.264 225 M C 2.107 178.528 176.300 0.201 0.000 1.082 225 M CA 0.493 55.872 55.300 0.131 0.000 1.119 225 M CB -0.907 31.794 32.600 0.168 0.000 1.398 225 M HN 0.356 nan 8.290 nan 0.000 0.453 226 A N -0.853 122.082 122.820 0.192 0.000 1.935 226 A HA -0.049 4.286 4.320 0.024 0.000 0.214 226 A C 2.256 179.933 177.584 0.155 0.000 1.178 226 A CA 1.693 53.847 52.037 0.196 0.000 0.640 226 A CB -1.016 18.059 19.000 0.125 0.000 0.825 226 A HN 0.402 nan 8.150 nan 0.000 0.447 227 T N 1.207 115.822 114.554 0.102 0.000 2.652 227 T HA -0.105 4.259 4.350 0.024 0.000 0.267 227 T C -0.165 174.576 174.700 0.068 0.000 1.039 227 T CA 1.880 64.025 62.100 0.076 0.000 1.153 227 T CB -1.144 67.764 68.868 0.066 0.000 0.863 227 T HN 0.507 nan 8.240 nan 0.000 0.428 228 P HA -0.136 nan 4.420 nan 0.000 0.220 228 P C 1.182 178.454 177.300 -0.046 0.000 1.148 228 P CA 1.257 64.346 63.100 -0.017 0.000 0.803 228 P CB -0.164 31.496 31.700 -0.067 0.000 0.782 229 H N 0.578 119.627 119.070 -0.035 0.000 2.290 229 H HA -0.093 4.476 4.556 0.022 0.000 0.298 229 H C 2.018 177.331 175.328 -0.025 0.000 1.087 229 H CA 2.297 58.304 56.048 -0.068 0.000 1.291 229 H CB -0.706 29.002 29.762 -0.090 0.000 1.369 229 H HN 0.077 nan 8.280 nan 0.000 0.492 230 V N -1.252 118.749 119.914 0.145 0.000 2.871 230 V HA 0.088 4.223 4.120 0.024 0.000 0.256 230 V C 2.534 178.688 176.094 0.101 0.000 1.082 230 V CA 1.250 63.619 62.300 0.116 0.000 1.105 230 V CB -0.889 30.995 31.823 0.103 0.000 0.713 230 V HN 0.351 nan 8.190 nan 0.000 0.473 231 A N 1.642 124.510 122.820 0.080 0.000 1.873 231 A HA 0.082 4.417 4.320 0.024 0.000 0.215 231 A C 2.384 180.014 177.584 0.076 0.000 1.186 231 A CA 1.935 54.017 52.037 0.074 0.000 0.616 231 A CB -1.507 17.528 19.000 0.059 0.000 0.823 231 A HN 0.672 nan 8.150 nan 0.000 0.442 232 G N -0.123 108.706 108.800 0.049 0.000 2.433 232 G HA2 -0.175 3.800 3.960 0.024 0.000 0.216 232 G HA3 -0.175 3.800 3.960 0.024 0.000 0.216 232 G C 1.492 176.461 174.900 0.115 0.000 1.186 232 G CA 1.246 46.374 45.100 0.046 0.000 0.779 232 G HN 0.465 nan 8.290 nan 0.000 0.543 233 L N 1.572 122.868 121.223 0.122 0.000 2.042 233 L HA 0.050 4.404 4.340 0.024 0.000 0.210 233 L C 3.108 180.130 176.870 0.253 0.000 1.076 233 L CA 2.202 57.166 54.840 0.206 0.000 0.749 233 L CB -0.911 41.253 42.059 0.175 0.000 0.893 233 L HN 0.266 nan 8.230 nan 0.000 0.432 234 A N -0.616 122.309 122.820 0.174 0.000 1.883 234 A HA -0.183 4.151 4.320 0.024 0.000 0.217 234 A C 2.445 180.103 177.584 0.124 0.000 1.186 234 A CA 2.262 54.385 52.037 0.143 0.000 0.624 234 A CB -1.215 17.852 19.000 0.112 0.000 0.822 234 A HN 0.597 nan 8.150 nan 0.000 0.444 235 A N -1.520 121.378 122.820 0.130 0.000 1.873 235 A HA -0.043 4.291 4.320 0.024 0.000 0.215 235 A C 2.134 179.796 177.584 0.129 0.000 1.186 235 A CA 1.613 53.716 52.037 0.109 0.000 0.616 235 A CB -0.956 18.103 19.000 0.098 0.000 0.823 235 A HN 0.795 nan 8.150 nan 0.000 0.442 236 Y N 0.739 121.071 120.300 0.053 0.000 2.069 236 Y HA -0.260 4.306 4.550 0.027 0.000 0.278 236 Y C 1.904 177.840 175.900 0.060 0.000 1.175 236 Y CA 2.198 60.337 58.100 0.065 0.000 1.134 236 Y CB -0.435 38.080 38.460 0.092 0.000 0.965 236 Y HN 0.211 nan 8.280 nan 0.000 0.498 237 L N -0.668 120.562 121.223 0.012 0.000 2.093 237 L HA -0.226 4.129 4.340 0.024 0.000 0.208 237 L C 2.602 179.387 176.870 -0.140 0.000 1.085 237 L CA 1.457 56.224 54.840 -0.122 0.000 0.755 237 L CB -0.447 41.649 42.059 0.061 0.000 0.904 237 L HN 0.337 nan 8.230 nan 0.000 0.435 238 M N -0.863 118.700 119.600 -0.062 0.000 2.159 238 M HA -0.193 4.301 4.480 0.024 0.000 0.263 238 M C 2.342 178.598 176.300 -0.073 0.000 1.063 238 M CA 2.146 57.408 55.300 -0.064 0.000 1.110 238 M CB -0.359 32.234 32.600 -0.012 0.000 1.374 238 M HN 0.286 nan 8.290 nan 0.000 0.411 239 T N -0.794 113.718 114.554 -0.071 0.000 3.088 239 T HA -0.023 4.341 4.350 0.024 0.000 0.259 239 T C 1.352 175.992 174.700 -0.099 0.000 1.122 239 T CA 0.532 62.594 62.100 -0.062 0.000 1.095 239 T CB 0.046 68.896 68.868 -0.031 0.000 0.930 239 T HN 0.195 nan 8.240 nan 0.000 0.508 240 L N 0.632 121.757 121.223 -0.163 0.000 2.509 240 L HA 0.466 4.820 4.340 0.024 0.000 0.222 240 L C 2.011 178.799 176.870 -0.136 0.000 1.123 240 L CA 1.184 55.914 54.840 -0.183 0.000 0.856 240 L CB -0.483 41.388 42.059 -0.313 0.000 0.985 240 L HN 0.572 nan 8.230 nan 0.000 0.456 241 G N -1.111 107.611 108.800 -0.129 0.000 2.199 241 G HA2 -0.377 3.597 3.960 0.024 0.000 0.254 241 G HA3 -0.377 3.597 3.960 0.024 0.000 0.254 241 G C 1.352 176.156 174.900 -0.161 0.000 0.982 241 G CA 0.643 45.673 45.100 -0.116 0.000 0.632 241 G HN 0.245 nan 8.290 nan 0.000 0.529 242 K N -0.002 120.263 120.400 -0.224 0.000 2.147 242 K HA 0.195 4.529 4.320 0.024 0.000 0.205 242 K C 1.382 177.616 176.600 -0.609 0.000 1.049 242 K CA 1.663 57.720 56.287 -0.383 0.000 0.936 242 K CB -0.134 32.126 32.500 -0.401 0.000 0.722 242 K HN 0.564 nan 8.250 nan 0.000 0.446 243 T N -1.724 112.567 114.554 -0.438 0.000 2.792 243 T HA 0.410 4.774 4.350 0.024 0.000 0.303 243 T C -1.345 173.261 174.700 -0.158 0.000 1.310 243 T CA -0.683 61.206 62.100 -0.351 0.000 1.007 243 T CB 1.233 69.859 68.868 -0.404 0.000 1.335 243 T HN 0.173 nan 8.240 nan 0.000 0.504 244 T N 0.011 114.511 114.554 -0.090 0.000 2.940 244 T HA 0.719 5.083 4.350 0.024 0.000 0.288 244 T C 1.629 176.321 174.700 -0.014 0.000 1.033 244 T CA -0.098 61.976 62.100 -0.043 0.000 1.033 244 T CB 1.258 70.108 68.868 -0.029 0.000 1.079 244 T HN 0.777 nan 8.240 nan 0.000 0.496 245 A N 1.323 124.143 122.820 -0.001 0.000 1.948 245 A HA 0.112 4.447 4.320 0.024 0.000 0.220 245 A C 2.552 180.147 177.584 0.019 0.000 1.177 245 A CA 2.050 54.096 52.037 0.016 0.000 0.636 245 A CB -1.504 17.506 19.000 0.017 0.000 0.815 245 A HN 1.307 nan 8.150 nan 0.000 0.449 246 A N -0.241 122.586 122.820 0.012 0.000 1.969 246 A HA 0.010 4.345 4.320 0.024 0.000 0.218 246 A C 2.203 179.804 177.584 0.027 0.000 1.169 246 A CA 2.055 54.102 52.037 0.016 0.000 0.635 246 A CB -0.533 18.473 19.000 0.010 0.000 0.810 246 A HN 1.076 nan 8.150 nan 0.000 0.445 247 S N -1.641 114.076 115.700 0.029 0.000 2.578 247 S HA 0.558 5.042 4.470 0.024 0.000 0.231 247 S C 1.590 176.237 174.600 0.078 0.000 0.994 247 S CA 0.620 58.850 58.200 0.050 0.000 0.956 247 S CB 0.140 63.368 63.200 0.047 0.000 0.870 247 S HN 0.690 nan 8.310 nan 0.000 0.494 248 A N 1.538 124.398 122.820 0.066 0.000 1.849 248 A HA -0.178 4.156 4.320 0.024 0.000 0.217 248 A C 2.424 180.100 177.584 0.153 0.000 1.202 248 A CA 1.694 53.792 52.037 0.101 0.000 0.629 248 A CB -1.651 17.394 19.000 0.075 0.000 0.834 248 A HN 0.761 nan 8.150 nan 0.000 0.447 249 c N -0.526 118.142 118.600 0.113 0.000 2.398 249 c HA -0.149 4.436 4.570 0.024 0.000 0.279 249 c C 2.831 176.987 174.090 0.111 0.000 1.250 249 c CA 1.620 58.013 56.329 0.106 0.000 1.786 249 c CB -1.471 41.085 42.510 0.076 0.000 2.018 249 c HN 0.633 nan 8.230 nan 0.000 0.494 250 R N -1.370 119.199 120.500 0.116 0.000 2.073 250 R HA -0.101 4.253 4.340 0.024 0.000 0.229 250 R C 2.239 178.616 176.300 0.127 0.000 1.120 250 R CA 1.729 57.891 56.100 0.104 0.000 0.967 250 R CB -0.856 29.502 30.300 0.096 0.000 0.862 250 R HN 0.733 nan 8.270 nan 0.000 0.436 251 Y N 1.209 121.537 120.300 0.047 0.000 2.200 251 Y HA -0.134 4.430 4.550 0.024 0.000 0.290 251 Y C 2.067 178.006 175.900 0.064 0.000 1.137 251 Y CA 1.642 59.771 58.100 0.049 0.000 1.163 251 Y CB -0.208 38.277 38.460 0.043 0.000 0.988 251 Y HN -0.015 nan 8.280 nan 0.000 0.518 252 I N -0.163 120.524 120.570 0.194 0.000 2.286 252 I HA -0.337 3.848 4.170 0.024 0.000 0.248 252 I C 2.517 178.669 176.117 0.058 0.000 1.115 252 I CA 1.338 62.716 61.300 0.130 0.000 1.392 252 I CB -0.563 37.536 38.000 0.165 0.000 1.065 252 I HN 0.342 nan 8.210 nan 0.000 0.418 253 A N -0.278 122.576 122.820 0.058 0.000 2.016 253 A HA -0.155 4.179 4.320 0.024 0.000 0.217 253 A C 1.924 179.515 177.584 0.012 0.000 1.162 253 A CA 1.298 53.365 52.037 0.051 0.000 0.662 253 A CB -0.316 18.720 19.000 0.061 0.000 0.812 253 A HN 0.287 nan 8.150 nan 0.000 0.450 254 D N -0.208 120.168 120.400 -0.039 0.000 2.149 254 D HA -0.080 4.574 4.640 0.024 0.000 0.201 254 D C 1.822 178.057 176.300 -0.107 0.000 0.972 254 D CA 1.925 55.881 54.000 -0.072 0.000 0.835 254 D CB -0.187 40.552 40.800 -0.102 0.000 0.966 254 D HN 0.569 nan 8.370 nan 0.000 0.476 255 T N -1.939 112.502 114.554 -0.188 0.000 3.163 255 T HA 0.548 4.913 4.350 0.024 0.000 0.252 255 T C 0.662 175.396 174.700 0.057 0.000 1.056 255 T CA -0.382 61.628 62.100 -0.150 0.000 0.947 255 T CB 0.332 68.969 68.868 -0.384 0.000 1.016 255 T HN 0.028 nan 8.240 nan 0.000 0.554 256 A N 1.587 124.456 122.820 0.082 0.000 2.259 256 A HA 0.592 4.926 4.320 0.024 0.000 0.278 256 A C 0.085 177.752 177.584 0.138 0.000 1.107 256 A CA -0.825 51.312 52.037 0.167 0.000 0.828 256 A CB 0.006 19.079 19.000 0.122 0.000 1.111 256 A HN 0.502 nan 8.150 nan 0.000 0.498 257 N N 0.811 119.562 118.700 0.085 0.000 2.470 257 N HA 0.276 5.031 4.740 0.024 0.000 0.268 257 N C -0.677 174.830 175.510 -0.005 0.000 1.136 257 N CA -0.104 52.931 53.050 -0.025 0.000 0.961 257 N CB 0.728 39.138 38.487 -0.129 0.000 1.067 257 N HN 0.387 nan 8.380 nan 0.000 0.468 258 K N 1.158 121.550 120.400 -0.012 0.000 2.159 258 K HA 0.364 4.698 4.320 0.024 0.000 0.266 258 K C 0.888 177.468 176.600 -0.033 0.000 0.975 258 K CA -0.697 55.581 56.287 -0.014 0.000 0.865 258 K CB 1.170 33.666 32.500 -0.006 0.000 1.087 258 K HN 0.762 nan 8.250 nan 0.000 0.446 259 G N 2.618 111.391 108.800 -0.044 0.000 2.203 259 G HA2 -0.275 3.699 3.960 0.024 0.000 0.263 259 G HA3 -0.275 3.699 3.960 0.024 0.000 0.263 259 G C 0.142 175.004 174.900 -0.064 0.000 1.012 259 G CA 0.617 45.682 45.100 -0.057 0.000 0.749 259 G HN 0.638 nan 8.290 nan 0.000 0.512 260 D N -0.454 119.905 120.400 -0.069 0.000 2.333 260 D HA 0.165 4.819 4.640 0.024 0.000 0.208 260 D C 1.676 177.927 176.300 -0.082 0.000 0.984 260 D CA 0.298 54.258 54.000 -0.067 0.000 0.873 260 D CB 0.196 40.958 40.800 -0.064 0.000 0.935 260 D HN 0.526 nan 8.370 nan 0.000 0.521 261 L N 0.637 121.787 121.223 -0.122 0.000 2.399 261 L HA 0.331 4.685 4.340 0.024 0.000 0.266 261 L C 0.664 177.443 176.870 -0.152 0.000 1.114 261 L CA -0.509 54.232 54.840 -0.165 0.000 0.804 261 L CB 1.380 43.256 42.059 -0.305 0.000 1.146 261 L HN -0.103 nan 8.230 nan 0.000 0.451 262 S N 0.220 115.838 115.700 -0.136 0.000 2.648 262 S HA 0.429 4.914 4.470 0.024 0.000 0.305 262 S C 0.044 174.570 174.600 -0.124 0.000 1.094 262 S CA -0.702 57.432 58.200 -0.110 0.000 0.983 262 S CB 1.690 64.847 63.200 -0.073 0.000 1.101 262 S HN 0.724 nan 8.310 nan 0.000 0.514 263 N N -0.384 118.254 118.700 -0.103 0.000 2.780 263 N HA -0.125 4.629 4.740 0.024 0.000 0.248 263 N C -1.212 174.220 175.510 -0.131 0.000 1.102 263 N CA 0.384 53.374 53.050 -0.100 0.000 0.697 263 N CB -1.460 36.978 38.487 -0.081 0.000 1.028 263 N HN 0.668 nan 8.380 nan 0.000 0.554 264 I N 1.466 121.946 120.570 -0.150 0.000 2.328 264 I HA 0.367 4.551 4.170 0.024 0.000 0.287 264 I C -1.544 174.496 176.117 -0.128 0.000 1.012 264 I CA -1.950 59.249 61.300 -0.169 0.000 1.195 264 I CB 0.634 38.495 38.000 -0.231 0.000 1.350 264 I HN 0.025 nan 8.210 nan 0.000 0.464 265 P HA -0.016 nan 4.420 nan 0.000 0.266 265 P C -0.281 177.004 177.300 -0.026 0.000 1.193 265 P CA -0.100 62.896 63.100 -0.175 0.000 0.770 265 P CB 0.341 31.747 31.700 -0.489 0.000 0.836 266 F N 1.971 121.874 119.950 -0.078 0.000 2.578 266 F HA 0.333 4.874 4.527 0.024 0.000 0.376 266 F C 1.509 177.313 175.800 0.007 0.000 1.085 266 F CA 1.861 59.843 58.000 -0.029 0.000 1.260 266 F CB -0.027 38.959 39.000 -0.023 0.000 1.095 266 F HN 0.630 nan 8.300 nan 0.000 0.573 267 G N 2.872 111.421 108.800 -0.417 0.000 2.218 267 G HA2 -0.208 3.766 3.960 0.024 0.000 0.216 267 G HA3 -0.208 3.766 3.960 0.024 0.000 0.216 267 G C 0.190 175.065 174.900 -0.041 0.000 0.994 267 G CA -0.003 45.009 45.100 -0.147 0.000 0.637 267 G HN 0.847 nan 8.290 nan 0.000 0.505 268 T N 1.712 116.253 114.554 -0.021 0.000 2.824 268 T HA 0.602 4.966 4.350 0.024 0.000 0.280 268 T C 0.718 175.446 174.700 0.046 0.000 0.995 268 T CA 0.136 62.292 62.100 0.093 0.000 1.009 268 T CB 2.238 71.227 68.868 0.202 0.000 0.955 268 T HN 1.348 nan 8.240 nan 0.000 0.452 269 V N 1.940 121.924 119.914 0.117 0.000 2.843 269 V HA 0.325 4.460 4.120 0.024 0.000 0.305 269 V C 0.280 176.425 176.094 0.085 0.000 1.065 269 V CA -0.541 61.811 62.300 0.087 0.000 1.116 269 V CB 0.257 32.154 31.823 0.123 0.000 0.968 269 V HN 0.944 nan 8.190 nan 0.000 0.487 270 N N 3.115 121.814 118.700 -0.002 0.000 2.976 270 N HA 0.629 5.384 4.740 0.024 0.000 0.255 270 N C -1.246 174.253 175.510 -0.019 0.000 1.312 270 N CA -0.463 52.536 53.050 -0.085 0.000 0.897 270 N CB 0.201 38.621 38.487 -0.112 0.000 1.184 270 N HN 0.796 nan 8.380 nan 0.000 0.497 271 L N 1.894 123.160 121.223 0.072 0.000 2.436 271 L HA 0.549 4.903 4.340 0.024 0.000 0.268 271 L C -1.260 175.710 176.870 0.167 0.000 0.974 271 L CA -0.950 53.952 54.840 0.103 0.000 0.826 271 L CB 1.974 44.104 42.059 0.119 0.000 1.291 271 L HN 0.218 nan 8.230 nan 0.000 0.406 272 L N 2.746 124.039 121.223 0.117 0.000 2.322 272 L HA 0.826 5.181 4.340 0.024 0.000 0.281 272 L C 0.298 177.258 176.870 0.151 0.000 1.014 272 L CA -0.266 54.657 54.840 0.138 0.000 0.815 272 L CB 1.660 43.762 42.059 0.072 0.000 1.247 272 L HN 0.731 nan 8.230 nan 0.000 0.421 273 A N 4.051 126.962 122.820 0.151 0.000 2.561 273 A HA 0.286 4.621 4.320 0.024 0.000 0.234 273 A C -1.175 176.559 177.584 0.249 0.000 1.055 273 A CA 0.613 52.748 52.037 0.165 0.000 0.756 273 A CB -0.356 18.713 19.000 0.116 0.000 0.986 273 A HN 0.817 nan 8.150 nan 0.000 0.505 274 Y N 2.133 122.488 120.300 0.091 0.000 2.376 274 Y HA 0.328 4.892 4.550 0.023 0.000 0.321 274 Y C 0.062 176.060 175.900 0.163 0.000 1.189 274 Y CA -1.451 56.714 58.100 0.110 0.000 1.069 274 Y CB 0.942 39.456 38.460 0.089 0.000 1.292 274 Y HN 0.735 nan 8.280 nan 0.000 0.430 275 N N 3.038 121.671 118.700 -0.110 0.000 2.383 275 N HA 0.011 4.765 4.740 0.024 0.000 0.192 275 N C -0.118 175.299 175.510 -0.155 0.000 1.141 275 N CA 0.822 53.864 53.050 -0.013 0.000 0.851 275 N CB -0.189 38.416 38.487 0.196 0.000 0.976 275 N HN 0.716 nan 8.380 nan 0.000 0.465 276 N N -0.576 117.625 118.700 -0.831 0.000 2.696 276 N HA -0.287 4.467 4.740 0.024 0.000 0.249 276 N C -1.224 174.260 175.510 -0.043 0.000 1.090 276 N CA 0.437 53.191 53.050 -0.493 0.000 0.716 276 N CB -1.235 37.115 38.487 -0.228 0.000 1.020 276 N HN 0.595 nan 8.380 nan 0.000 0.548 277 Y N 1.051 121.329 120.300 -0.037 0.000 2.346 277 Y HA 0.181 4.746 4.550 0.025 0.000 0.330 277 Y C 0.309 176.232 175.900 0.039 0.000 1.178 277 Y CA 0.470 58.611 58.100 0.068 0.000 1.331 277 Y CB 0.714 39.265 38.460 0.151 0.000 1.253 277 Y HN 0.044 nan 8.280 nan 0.000 0.529 278 Q N 5.367 124.805 119.800 -0.604 0.000 2.309 278 Q HA 0.396 4.751 4.340 0.024 0.000 0.254 278 Q C -0.295 175.292 176.000 -0.689 0.000 0.938 278 Q CA -0.540 54.989 55.803 -0.458 0.000 0.789 278 Q CB 1.842 30.454 28.738 -0.209 0.000 1.313 278 Q HN 1.019 nan 8.270 nan 0.000 0.438 279 A N 0.000 122.475 122.820 -0.575 0.000 2.254 279 A HA 0.000 4.334 4.320 0.024 0.000 0.244 279 A CA 0.000 51.825 52.037 -0.354 0.000 0.836 279 A CB 0.000 18.917 19.000 -0.138 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486