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 1ptk_1_A 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 0.000 177.193 177.584 -0.652 0.000 1.274 1 A CA 0.000 51.661 52.037 -0.626 0.000 0.836 1 A CB 0.000 18.403 19.000 -0.995 0.000 0.831 2 A N 0.212 122.771 122.820 -0.435 0.000 2.459 2 A HA 0.727 5.061 4.320 0.024 0.000 0.296 2 A C -0.882 176.603 177.584 -0.166 0.000 1.039 2 A CA -0.090 51.760 52.037 -0.313 0.000 0.698 2 A CB 1.423 20.308 19.000 -0.191 0.000 1.261 2 A HN 1.126 nan 8.150 nan 0.000 0.405 3 Q N 2.225 121.970 119.800 -0.092 0.000 2.400 3 Q HA 0.479 4.833 4.340 0.024 0.000 0.255 3 Q C 0.007 175.978 176.000 -0.049 0.000 1.008 3 Q CA -0.388 55.419 55.803 0.007 0.000 0.841 3 Q CB 0.766 29.588 28.738 0.140 0.000 1.220 3 Q HN 0.859 nan 8.270 nan 0.000 0.474 4 T N 1.331 115.852 114.554 -0.054 0.000 2.899 4 T HA 0.186 4.550 4.350 0.024 0.000 0.295 4 T C 0.410 175.099 174.700 -0.017 0.000 1.033 4 T CA -0.456 61.617 62.100 -0.046 0.000 1.084 4 T CB 0.452 69.300 68.868 -0.033 0.000 0.979 4 T HN 0.806 nan 8.240 nan 0.000 0.532 5 N N -0.597 118.101 118.700 -0.003 0.000 2.716 5 N HA -0.163 4.591 4.740 0.024 0.000 0.250 5 N C 0.216 175.739 175.510 0.021 0.000 1.033 5 N CA 0.837 53.898 53.050 0.017 0.000 0.727 5 N CB -1.941 36.557 38.487 0.018 0.000 0.950 5 N HN 1.128 nan 8.380 nan 0.000 0.541 6 A N 0.117 122.950 122.820 0.021 0.000 2.346 6 A HA 0.519 4.853 4.320 0.024 0.000 0.252 6 A C -1.633 175.975 177.584 0.039 0.000 1.089 6 A CA -0.797 51.250 52.037 0.017 0.000 0.797 6 A CB 0.068 19.090 19.000 0.036 0.000 1.047 6 A HN 0.055 nan 8.150 nan 0.000 0.494 7 P HA -0.052 nan 4.420 nan 0.000 0.269 7 P C 1.083 178.394 177.300 0.020 0.000 1.209 7 P CA -0.241 62.891 63.100 0.053 0.000 0.776 7 P CB 0.236 31.956 31.700 0.034 0.000 0.876 8 W N 3.023 124.325 121.300 0.003 0.000 2.321 8 W HA -0.187 4.483 4.660 0.018 0.000 0.306 8 W C 1.336 177.834 176.519 -0.035 0.000 1.217 8 W CA 1.649 58.978 57.345 -0.025 0.000 1.257 8 W CB -2.166 27.261 29.460 -0.055 0.000 1.145 8 W HN 0.412 nan 8.180 nan 0.000 0.509 9 G N 2.135 110.300 108.800 -1.057 0.000 2.440 9 G HA2 -0.258 3.716 3.960 0.024 0.000 0.218 9 G HA3 -0.258 3.716 3.960 0.024 0.000 0.218 9 G C 1.857 176.492 174.900 -0.441 0.000 1.154 9 G CA 1.739 46.194 45.100 -1.076 0.000 0.767 9 G HN 0.344 nan 8.290 nan 0.000 0.552 10 L N 0.475 121.493 121.223 -0.342 0.000 2.056 10 L HA -0.019 4.335 4.340 0.024 0.000 0.207 10 L C 3.416 180.092 176.870 -0.323 0.000 1.078 10 L CA 0.982 55.495 54.840 -0.546 0.000 0.749 10 L CB -0.509 41.108 42.059 -0.736 0.000 0.901 10 L HN 0.312 nan 8.230 nan 0.000 0.433 11 A N 0.213 122.987 122.820 -0.078 0.000 1.902 11 A HA -0.244 4.090 4.320 0.024 0.000 0.217 11 A C 2.353 180.024 177.584 0.145 0.000 1.181 11 A CA 1.706 53.803 52.037 0.100 0.000 0.623 11 A CB -0.486 18.585 19.000 0.119 0.000 0.818 11 A HN 0.249 nan 8.150 nan 0.000 0.443 12 R N 0.237 120.799 120.500 0.105 0.000 2.103 12 R HA -0.044 4.310 4.340 0.024 0.000 0.242 12 R C 1.687 178.069 176.300 0.137 0.000 1.142 12 R CA 1.745 57.929 56.100 0.139 0.000 0.960 12 R CB -0.753 29.654 30.300 0.179 0.000 0.858 12 R HN 0.561 nan 8.270 nan 0.000 0.439 13 I N 0.245 120.865 120.570 0.083 0.000 2.916 13 I HA -0.147 4.037 4.170 0.024 0.000 0.267 13 I C 0.678 177.003 176.117 0.347 0.000 1.263 13 I CA 1.427 62.818 61.300 0.152 0.000 1.471 13 I CB -0.120 37.884 38.000 0.007 0.000 1.089 13 I HN 0.264 nan 8.210 nan 0.000 0.468 14 S N -2.059 113.879 115.700 0.395 0.000 2.754 14 S HA 0.240 4.724 4.470 0.024 0.000 0.247 14 S C 0.238 175.182 174.600 0.573 0.000 1.031 14 S CA -0.582 57.942 58.200 0.539 0.000 1.014 14 S CB 0.436 63.989 63.200 0.588 0.000 0.918 14 S HN 0.162 nan 8.310 nan 0.000 0.519 15 S N 0.773 116.723 115.700 0.416 0.000 2.546 15 S HA 0.527 5.011 4.470 0.024 0.000 0.274 15 S C 0.749 175.270 174.600 -0.131 0.000 1.121 15 S CA -0.046 58.275 58.200 0.202 0.000 0.887 15 S CB 1.537 64.853 63.200 0.193 0.000 1.094 15 S HN 0.373 nan 8.310 nan 0.000 0.474 16 T N 0.229 114.659 114.554 -0.206 0.000 3.081 16 T HA 0.225 4.590 4.350 0.024 0.000 0.255 16 T C 0.725 175.341 174.700 -0.140 0.000 1.113 16 T CA 0.458 62.367 62.100 -0.318 0.000 1.082 16 T CB -0.410 68.306 68.868 -0.253 0.000 0.939 16 T HN 0.759 nan 8.240 nan 0.000 0.506 17 S N 1.392 117.061 115.700 -0.052 0.000 2.542 17 S HA 0.728 5.212 4.470 0.024 0.000 0.293 17 S C -3.253 171.361 174.600 0.023 0.000 1.089 17 S CA -1.797 56.396 58.200 -0.011 0.000 0.961 17 S CB 2.398 65.602 63.200 0.006 0.000 1.062 17 S HN 0.000 nan 8.310 nan 0.000 0.483 18 P HA 0.478 nan 4.420 nan 0.000 0.276 18 P C 0.973 178.284 177.300 0.017 0.000 1.261 18 P CA 0.495 63.607 63.100 0.020 0.000 0.800 18 P CB 0.299 31.987 31.700 -0.019 0.000 1.066 19 G N -0.983 107.817 108.800 0.000 0.000 2.176 19 G HA2 -0.208 3.767 3.960 0.024 0.000 0.253 19 G HA3 -0.208 3.767 3.960 0.024 0.000 0.253 19 G C 0.382 175.309 174.900 0.045 0.000 0.979 19 G CA 0.487 45.585 45.100 -0.003 0.000 0.641 19 G HN 0.924 nan 8.290 nan 0.000 0.530 20 T N -1.570 113.034 114.554 0.083 0.000 2.816 20 T HA 0.651 5.015 4.350 0.024 0.000 0.282 20 T C 1.301 176.064 174.700 0.104 0.000 0.993 20 T CA 0.850 63.014 62.100 0.106 0.000 0.994 20 T CB 1.680 70.640 68.868 0.154 0.000 1.025 20 T HN 1.203 nan 8.240 nan 0.000 0.529 21 S N -1.640 114.112 115.700 0.087 0.000 2.787 21 S HA 0.270 4.754 4.470 0.024 0.000 0.255 21 S C 0.166 174.781 174.600 0.026 0.000 1.051 21 S CA -0.613 57.627 58.200 0.067 0.000 1.124 21 S CB -0.002 63.232 63.200 0.055 0.000 1.104 21 S HN 0.780 nan 8.310 nan 0.000 0.623 22 T N 2.798 117.342 114.554 -0.017 0.000 2.797 22 T HA 0.428 4.793 4.350 0.024 0.000 0.279 22 T C -1.579 173.013 174.700 -0.180 0.000 0.991 22 T CA -0.319 61.666 62.100 -0.192 0.000 0.979 22 T CB 1.045 69.644 68.868 -0.448 0.000 0.943 22 T HN 0.284 nan 8.240 nan 0.000 0.444 23 Y N 4.250 124.389 120.300 -0.268 0.000 2.454 23 Y HA 0.443 5.006 4.550 0.021 0.000 0.345 23 Y C -1.365 174.463 175.900 -0.121 0.000 0.970 23 Y CA -2.267 55.758 58.100 -0.124 0.000 1.204 23 Y CB -0.364 38.055 38.460 -0.069 0.000 1.122 23 Y HN 0.542 nan 8.280 nan 0.000 0.514 24 Y N 7.063 127.361 120.300 -0.003 0.000 2.308 24 Y HA 0.474 5.040 4.550 0.026 0.000 0.329 24 Y C -0.561 174.879 175.900 -0.767 0.000 1.111 24 Y CA -0.437 57.456 58.100 -0.346 0.000 1.179 24 Y CB 0.748 39.199 38.460 -0.015 0.000 1.201 24 Y HN 0.557 nan 8.280 nan 0.000 0.483 25 Y N -1.382 118.175 120.300 -1.239 0.000 2.677 25 Y HA 0.433 4.995 4.550 0.021 0.000 0.334 25 Y C -1.801 173.597 175.900 -0.836 0.000 1.196 25 Y CA -2.061 55.369 58.100 -1.116 0.000 1.059 25 Y CB 0.872 38.691 38.460 -1.068 0.000 1.315 25 Y HN 0.532 nan 8.280 nan 0.000 0.455 26 D N 1.822 122.250 120.400 0.046 0.000 2.351 26 D HA 0.131 4.785 4.640 0.024 0.000 0.251 26 D C 0.943 177.346 176.300 0.171 0.000 1.137 26 D CA -0.109 54.013 54.000 0.203 0.000 0.879 26 D CB 1.169 42.156 40.800 0.311 0.000 1.181 26 D HN 0.591 nan 8.370 nan 0.000 0.448 27 E N 2.123 122.331 120.200 0.013 0.000 2.171 27 E HA -0.280 4.085 4.350 0.024 0.000 0.197 27 E C 1.874 178.551 176.600 0.127 0.000 0.997 27 E CA 1.234 57.657 56.400 0.039 0.000 0.810 27 E CB -0.758 28.936 29.700 -0.010 0.000 0.738 27 E HN 0.583 nan 8.360 nan 0.000 0.467 28 S N 1.731 117.495 115.700 0.107 0.000 2.402 28 S HA -0.082 4.403 4.470 0.024 0.000 0.233 28 S C 1.705 176.380 174.600 0.124 0.000 1.030 28 S CA 1.389 59.634 58.200 0.075 0.000 1.003 28 S CB -0.601 62.605 63.200 0.010 0.000 0.813 28 S HN 0.581 nan 8.310 nan 0.000 0.477 29 A N 0.524 123.496 122.820 0.254 0.000 2.744 29 A HA 0.061 4.395 4.320 0.024 0.000 0.300 29 A C 1.709 179.406 177.584 0.188 0.000 1.512 29 A CA 1.223 53.430 52.037 0.283 0.000 0.851 29 A CB -2.333 16.781 19.000 0.190 0.000 0.987 29 A HN 2.358 nan 8.150 nan 0.000 0.507 30 G N -2.284 106.607 108.800 0.153 0.000 2.162 30 G HA2 -0.299 3.675 3.960 0.024 0.000 0.260 30 G HA3 -0.299 3.675 3.960 0.024 0.000 0.260 30 G C 0.076 174.996 174.900 0.033 0.000 0.976 30 G CA 1.154 46.306 45.100 0.087 0.000 0.655 30 G HN 1.790 nan 8.290 nan 0.000 0.533 31 Q N -0.301 119.515 119.800 0.028 0.000 2.315 31 Q HA 0.393 4.747 4.340 0.024 0.000 0.289 31 Q C 1.597 177.596 176.000 -0.000 0.000 1.044 31 Q CA 1.587 57.395 55.803 0.008 0.000 0.920 31 Q CB 0.038 28.784 28.738 0.013 0.000 1.214 31 Q HN 1.572 nan 8.270 nan 0.000 0.392 32 G N 2.207 111.004 108.800 -0.005 0.000 2.232 32 G HA2 -0.275 3.700 3.960 0.024 0.000 0.226 32 G HA3 -0.275 3.700 3.960 0.024 0.000 0.226 32 G C -0.024 174.880 174.900 0.008 0.000 0.996 32 G CA 0.188 45.289 45.100 0.001 0.000 0.626 32 G HN 0.924 nan 8.290 nan 0.000 0.509 33 S N -0.971 114.730 115.700 0.003 0.000 2.722 33 S HA 0.782 5.266 4.470 0.024 0.000 0.292 33 S C -0.112 174.486 174.600 -0.002 0.000 1.135 33 S CA -0.183 58.026 58.200 0.016 0.000 1.003 33 S CB 2.533 65.745 63.200 0.020 0.000 1.067 33 S HN 0.980 nan 8.310 nan 0.000 0.546 34 c N 1.297 119.919 118.600 0.037 0.000 2.547 34 c HA 0.755 5.339 4.570 0.024 0.000 0.313 34 c C -0.588 173.530 174.090 0.046 0.000 1.191 34 c CA -0.640 55.690 56.329 0.002 0.000 1.474 34 c CB 1.072 43.706 42.510 0.207 0.000 2.081 34 c HN 0.758 nan 8.230 nan 0.000 0.476 35 V N 3.060 122.927 119.914 -0.078 0.000 2.444 35 V HA 0.355 4.490 4.120 0.024 0.000 0.294 35 V C -1.071 175.023 176.094 -0.001 0.000 1.022 35 V CA -0.523 61.787 62.300 0.016 0.000 0.850 35 V CB 0.964 32.773 31.823 -0.024 0.000 0.992 35 V HN 0.781 nan 8.190 nan 0.000 0.426 36 Y N 3.263 123.642 120.300 0.132 0.000 2.327 36 Y HA 0.473 5.038 4.550 0.024 0.000 0.336 36 Y C 0.332 176.280 175.900 0.080 0.000 1.035 36 Y CA -0.458 57.741 58.100 0.165 0.000 1.165 36 Y CB 1.642 40.206 38.460 0.173 0.000 1.181 36 Y HN 0.386 nan 8.280 nan 0.000 0.494 37 V N 6.350 126.371 119.914 0.177 0.000 2.294 37 V HA 0.270 4.404 4.120 0.024 0.000 0.272 37 V C -0.089 176.070 176.094 0.109 0.000 1.027 37 V CA -0.750 61.602 62.300 0.086 0.000 0.823 37 V CB 0.296 32.110 31.823 -0.015 0.000 1.030 37 V HN 0.573 nan 8.190 nan 0.000 0.457 38 I N 4.915 125.552 120.570 0.112 0.000 2.269 38 I HA 0.417 4.602 4.170 0.024 0.000 0.293 38 I C 0.360 176.513 176.117 0.061 0.000 1.106 38 I CA 0.546 61.911 61.300 0.108 0.000 1.248 38 I CB 0.086 38.153 38.000 0.110 0.000 1.444 38 I HN 0.636 nan 8.210 nan 0.000 0.497 39 D N 2.122 122.553 120.400 0.052 0.000 3.966 39 D HA 0.131 4.786 4.640 0.024 0.000 0.310 39 D C 0.964 177.301 176.300 0.062 0.000 1.536 39 D CA 0.082 54.093 54.000 0.018 0.000 0.980 39 D CB 1.274 42.011 40.800 -0.105 0.000 1.397 39 D HN 0.359 nan 8.370 nan 0.000 0.643 40 T N -1.226 113.352 114.554 0.040 0.000 3.129 40 T HA 0.478 4.843 4.350 0.024 0.000 0.251 40 T C 0.944 175.647 174.700 0.005 0.000 1.117 40 T CA 0.939 63.064 62.100 0.041 0.000 1.034 40 T CB 0.407 69.325 68.868 0.083 0.000 0.968 40 T HN 0.770 nan 8.240 nan 0.000 0.526 41 G N 0.777 109.575 108.800 -0.003 0.000 2.434 41 G HA2 0.177 4.151 3.960 0.024 0.000 0.671 41 G HA3 0.177 4.151 3.960 0.024 0.000 0.671 41 G C -1.441 173.423 174.900 -0.060 0.000 1.280 41 G CA -0.696 44.394 45.100 -0.017 0.000 0.975 41 G HN 0.555 nan 8.290 nan 0.000 0.510 42 I N -0.278 120.247 120.570 -0.075 0.000 2.569 42 I HA 0.384 4.568 4.170 0.024 0.000 0.290 42 I C 0.168 176.246 176.117 -0.066 0.000 1.088 42 I CA -0.669 60.560 61.300 -0.117 0.000 1.047 42 I CB 2.366 40.210 38.000 -0.259 0.000 1.237 42 I HN 0.687 nan 8.210 nan 0.000 0.421 43 E N 4.994 125.208 120.200 0.022 0.000 1.852 43 E HA 0.236 4.600 4.350 0.024 0.000 0.276 43 E C 1.127 177.823 176.600 0.160 0.000 1.163 43 E CA -0.055 56.402 56.400 0.095 0.000 1.117 43 E CB 0.644 30.433 29.700 0.148 0.000 1.124 43 E HN 0.817 nan 8.360 nan 0.000 0.458 44 A N 2.790 125.624 122.820 0.023 0.000 2.042 44 A HA -0.256 4.079 4.320 0.024 0.000 0.222 44 A C 2.153 179.829 177.584 0.153 0.000 1.167 44 A CA 1.975 54.008 52.037 -0.005 0.000 0.649 44 A CB -0.516 18.450 19.000 -0.056 0.000 0.809 44 A HN 0.649 nan 8.150 nan 0.000 0.457 45 S N -1.302 114.486 115.700 0.147 0.000 2.555 45 S HA -0.070 4.414 4.470 0.024 0.000 0.230 45 S C 0.672 175.376 174.600 0.173 0.000 0.978 45 S CA 0.279 58.557 58.200 0.129 0.000 0.934 45 S CB -0.756 62.484 63.200 0.068 0.000 0.766 45 S HN 0.691 nan 8.310 nan 0.000 0.533 46 H N 3.765 122.955 119.070 0.199 0.000 3.107 46 H HA 0.141 4.710 4.556 0.023 0.000 0.301 46 H C -1.464 173.900 175.328 0.060 0.000 0.981 46 H CA -1.128 54.993 56.048 0.121 0.000 1.443 46 H CB 0.822 30.631 29.762 0.078 0.000 1.479 46 H HN 0.088 nan 8.280 nan 0.000 0.564 47 P HA -0.225 nan 4.420 nan 0.000 0.218 47 P C 1.028 178.387 177.300 0.099 0.000 1.146 47 P CA 1.140 64.284 63.100 0.073 0.000 0.820 47 P CB 0.346 32.043 31.700 -0.006 0.000 0.778 48 E N -1.434 118.873 120.200 0.179 0.000 2.265 48 E HA -0.110 4.254 4.350 0.024 0.000 0.196 48 E C 1.564 178.016 176.600 -0.247 0.000 0.996 48 E CA 0.872 57.195 56.400 -0.128 0.000 0.832 48 E CB -0.462 29.024 29.700 -0.358 0.000 0.756 48 E HN 0.355 nan 8.360 nan 0.000 0.491 49 F N 0.819 120.802 119.950 0.056 0.000 2.615 49 F HA 0.042 4.585 4.527 0.026 0.000 0.297 49 F C 0.899 176.691 175.800 -0.013 0.000 1.124 49 F CA 0.438 58.434 58.000 -0.007 0.000 1.451 49 F CB -0.141 38.851 39.000 -0.012 0.000 1.103 49 F HN -0.040 nan 8.300 nan 0.000 0.569 50 E N -0.686 119.602 120.200 0.147 0.000 2.660 50 E HA -0.283 4.081 4.350 0.024 0.000 0.260 50 E C 1.405 178.050 176.600 0.075 0.000 1.122 50 E CA 0.282 56.731 56.400 0.082 0.000 0.755 50 E CB -2.041 27.685 29.700 0.044 0.000 1.345 50 E HN 0.574 nan 8.360 nan 0.000 0.421 51 G N 0.036 108.897 108.800 0.101 0.000 2.148 51 G HA2 -0.397 3.578 3.960 0.024 0.000 0.254 51 G HA3 -0.397 3.578 3.960 0.024 0.000 0.254 51 G C 0.632 175.542 174.900 0.016 0.000 0.981 51 G CA 0.515 45.648 45.100 0.055 0.000 0.670 51 G HN 0.378 nan 8.290 nan 0.000 0.528 52 R N -0.037 120.475 120.500 0.019 0.000 2.317 52 R HA 0.501 4.855 4.340 0.024 0.000 0.208 52 R C 1.170 177.368 176.300 -0.170 0.000 0.914 52 R CA 0.752 56.816 56.100 -0.060 0.000 1.060 52 R CB 0.423 30.701 30.300 -0.036 0.000 1.015 52 R HN 0.566 nan 8.270 nan 0.000 0.498 53 A N 0.925 123.645 122.820 -0.167 0.000 2.340 53 A HA 0.513 4.848 4.320 0.024 0.000 0.331 53 A C -0.811 176.663 177.584 -0.184 0.000 1.140 53 A CA -0.418 51.432 52.037 -0.311 0.000 0.801 53 A CB 1.482 20.110 19.000 -0.619 0.000 1.234 53 A HN 0.102 nan 8.150 nan 0.000 0.469 54 Q N 1.210 120.917 119.800 -0.156 0.000 2.340 54 Q HA 0.378 4.733 4.340 0.024 0.000 0.276 54 Q C -1.362 174.649 176.000 0.019 0.000 1.048 54 Q CA -0.855 54.936 55.803 -0.020 0.000 0.832 54 Q CB 2.082 30.874 28.738 0.090 0.000 1.373 54 Q HN 0.742 nan 8.270 nan 0.000 0.409 55 M N 2.519 122.126 119.600 0.011 0.000 2.211 55 M HA 0.148 4.642 4.480 0.024 0.000 0.356 55 M C 0.671 176.999 176.300 0.047 0.000 1.216 55 M CA 0.217 55.528 55.300 0.019 0.000 1.134 55 M CB 1.039 33.634 32.600 -0.007 0.000 1.564 55 M HN 0.684 nan 8.290 nan 0.000 0.463 56 V N 0.134 120.084 119.914 0.060 0.000 3.451 56 V HA 0.469 4.604 4.120 0.024 0.000 0.288 56 V C -0.050 176.015 176.094 -0.049 0.000 1.502 56 V CA -0.051 62.287 62.300 0.063 0.000 1.026 56 V CB 0.325 32.232 31.823 0.141 0.000 0.840 56 V HN 0.833 nan 8.190 nan 0.000 0.437 57 K N 0.050 120.363 120.400 -0.145 0.000 2.580 57 K HA 0.607 4.941 4.320 0.024 0.000 0.258 57 K C -1.185 175.235 176.600 -0.300 0.000 0.936 57 K CA 0.453 56.496 56.287 -0.406 0.000 0.852 57 K CB 1.937 33.888 32.500 -0.915 0.000 1.329 57 K HN 0.225 nan 8.250 nan 0.000 0.430 58 T N 2.892 117.214 114.554 -0.387 0.000 2.900 58 T HA 0.502 4.866 4.350 0.024 0.000 0.295 58 T C -0.834 173.562 174.700 -0.506 0.000 1.044 58 T CA -0.264 61.691 62.100 -0.242 0.000 0.995 58 T CB 0.558 69.382 68.868 -0.073 0.000 1.072 58 T HN 0.503 nan 8.240 nan 0.000 0.473 59 Y N 1.959 122.121 120.300 -0.231 0.000 2.531 59 Y HA 0.426 4.990 4.550 0.023 0.000 0.249 59 Y C -0.349 175.024 175.900 -0.878 0.000 1.168 59 Y CA -0.456 57.340 58.100 -0.508 0.000 1.226 59 Y CB 0.411 38.551 38.460 -0.533 0.000 1.177 59 Y HN 0.545 nan 8.280 nan 0.000 0.527 60 Y N -3.334 116.887 120.300 -0.132 0.000 2.686 60 Y HA 0.229 4.794 4.550 0.024 0.000 0.330 60 Y C 0.668 176.387 175.900 -0.301 0.000 1.082 60 Y CA -1.929 56.003 58.100 -0.280 0.000 1.158 60 Y CB 0.088 38.486 38.460 -0.104 0.000 1.333 60 Y HN -0.122 nan 8.280 nan 0.000 0.519 61 Y N -0.813 119.580 120.300 0.155 0.000 2.256 61 Y HA -0.091 4.473 4.550 0.023 0.000 0.288 61 Y C 1.369 177.295 175.900 0.044 0.000 1.155 61 Y CA 1.179 59.319 58.100 0.066 0.000 1.203 61 Y CB -0.324 38.171 38.460 0.057 0.000 0.980 61 Y HN 0.294 nan 8.280 nan 0.000 0.530 62 S N -0.884 114.943 115.700 0.213 0.000 2.599 62 S HA 0.382 4.866 4.470 0.024 0.000 0.294 62 S C 0.876 175.526 174.600 0.082 0.000 1.094 62 S CA -0.280 57.992 58.200 0.120 0.000 0.931 62 S CB 1.291 64.557 63.200 0.109 0.000 1.093 62 S HN 0.211 nan 8.310 nan 0.000 0.488 63 S N 1.139 116.863 115.700 0.039 0.000 2.548 63 S HA 0.096 4.581 4.470 0.024 0.000 0.215 63 S C 0.704 175.315 174.600 0.019 0.000 0.976 63 S CA -0.236 57.975 58.200 0.019 0.000 0.908 63 S CB -0.352 62.843 63.200 -0.008 0.000 0.781 63 S HN 0.830 nan 8.310 nan 0.000 0.519 64 R N 0.976 121.489 120.500 0.022 0.000 2.441 64 R HA 0.431 4.785 4.340 0.024 0.000 0.284 64 R C -0.699 175.596 176.300 -0.008 0.000 1.070 64 R CA -0.423 55.681 56.100 0.006 0.000 1.047 64 R CB -0.651 29.654 30.300 0.008 0.000 1.016 64 R HN 0.323 nan 8.270 nan 0.000 0.477 65 D N 1.200 121.582 120.400 -0.029 0.000 2.359 65 D HA 0.207 4.862 4.640 0.024 0.000 0.250 65 D C 1.098 177.352 176.300 -0.077 0.000 1.264 65 D CA 0.289 54.252 54.000 -0.061 0.000 0.911 65 D CB 0.506 41.251 40.800 -0.091 0.000 1.056 65 D HN 0.795 nan 8.370 nan 0.000 0.499 66 G N 3.603 112.363 108.800 -0.067 0.000 3.088 66 G HA2 -0.142 3.832 3.960 0.024 0.000 0.217 66 G HA3 -0.142 3.832 3.960 0.024 0.000 0.217 66 G C 1.174 176.030 174.900 -0.073 0.000 1.159 66 G CA -0.261 44.804 45.100 -0.058 0.000 0.760 66 G HN 0.473 nan 8.290 nan 0.000 0.550 67 N N 0.337 118.970 118.700 -0.111 0.000 2.513 67 N HA 0.152 4.906 4.740 0.024 0.000 0.196 67 N C 1.799 177.129 175.510 -0.299 0.000 1.041 67 N CA 1.801 54.782 53.050 -0.115 0.000 0.916 67 N CB 0.426 38.871 38.487 -0.069 0.000 1.172 67 N HN 0.308 nan 8.380 nan 0.000 0.444 68 G N 0.108 108.616 108.800 -0.487 0.000 2.436 68 G HA2 -0.290 3.684 3.960 0.024 0.000 0.204 68 G HA3 -0.290 3.684 3.960 0.024 0.000 0.204 68 G C 0.960 175.278 174.900 -0.970 0.000 1.026 68 G CA 0.752 45.131 45.100 -1.201 0.000 0.658 68 G HN 0.711 nan 8.290 nan 0.000 0.499 69 H N 0.449 119.161 119.070 -0.596 0.000 2.421 69 H HA 0.241 4.810 4.556 0.023 0.000 0.298 69 H C 2.541 177.839 175.328 -0.051 0.000 1.087 69 H CA 1.720 57.678 56.048 -0.150 0.000 1.330 69 H CB -0.474 29.316 29.762 0.047 0.000 1.388 69 H HN 0.529 nan 8.280 nan 0.000 0.526 70 G N 0.264 108.941 108.800 -0.205 0.000 2.440 70 G HA2 -0.296 3.679 3.960 0.024 0.000 0.218 70 G HA3 -0.296 3.679 3.960 0.024 0.000 0.218 70 G C 1.662 176.490 174.900 -0.120 0.000 1.154 70 G CA 1.252 46.220 45.100 -0.219 0.000 0.767 70 G HN 0.491 nan 8.290 nan 0.000 0.552 71 T N -0.256 114.233 114.554 -0.108 0.000 2.788 71 T HA -0.123 4.241 4.350 0.024 0.000 0.268 71 T C 2.005 176.748 174.700 0.072 0.000 1.044 71 T CA 1.226 63.325 62.100 -0.003 0.000 1.139 71 T CB -0.391 68.454 68.868 -0.038 0.000 0.867 71 T HN 0.403 nan 8.240 nan 0.000 0.454 72 H N 0.143 119.193 119.070 -0.033 0.000 2.319 72 H HA -0.104 4.465 4.556 0.022 0.000 0.299 72 H C 2.432 177.764 175.328 0.006 0.000 1.092 72 H CA 1.668 57.755 56.048 0.066 0.000 1.302 72 H CB -0.435 29.479 29.762 0.253 0.000 1.373 72 H HN 0.345 nan 8.280 nan 0.000 0.497 73 C N 0.720 120.063 119.300 0.072 0.000 2.432 73 C HA -0.088 4.386 4.460 0.024 0.000 0.277 73 C C 3.242 178.209 174.990 -0.038 0.000 1.249 73 C CA 1.039 60.053 59.018 -0.007 0.000 1.725 73 C CB -1.250 26.446 27.740 -0.074 0.000 2.028 73 C HN 0.709 nan 8.230 nan 0.000 0.477 74 A N 0.639 123.448 122.820 -0.019 0.000 1.940 74 A HA -0.015 4.319 4.320 0.024 0.000 0.219 74 A C 2.383 180.053 177.584 0.143 0.000 1.176 74 A CA 2.199 54.235 52.037 -0.002 0.000 0.631 74 A CB -1.254 17.671 19.000 -0.125 0.000 0.814 74 A HN 0.585 nan 8.150 nan 0.000 0.446 75 G N -1.287 107.607 108.800 0.157 0.000 2.440 75 G HA2 -0.170 3.804 3.960 0.024 0.000 0.218 75 G HA3 -0.170 3.804 3.960 0.024 0.000 0.218 75 G C 1.538 176.382 174.900 -0.093 0.000 1.154 75 G CA 1.621 46.731 45.100 0.017 0.000 0.767 75 G HN 0.440 nan 8.290 nan 0.000 0.552 76 T N 0.468 114.911 114.554 -0.185 0.000 2.951 76 T HA -0.015 4.349 4.350 0.024 0.000 0.268 76 T C 2.506 177.046 174.700 -0.268 0.000 1.073 76 T CA 0.863 62.781 62.100 -0.303 0.000 1.134 76 T CB -0.010 68.614 68.868 -0.407 0.000 0.884 76 T HN 0.072 nan 8.240 nan 0.000 0.479 77 V N 0.593 120.419 119.914 -0.147 0.000 2.244 77 V HA 0.110 4.244 4.120 0.024 0.000 0.244 77 V C 2.053 178.097 176.094 -0.084 0.000 1.042 77 V CA 1.879 64.115 62.300 -0.106 0.000 1.006 77 V CB -0.425 31.360 31.823 -0.063 0.000 0.641 77 V HN 0.571 nan 8.190 nan 0.000 0.446 78 G N -0.326 108.458 108.800 -0.028 0.000 5.253 78 G HA2 0.256 4.230 3.960 0.024 0.000 0.238 78 G HA3 0.256 4.230 3.960 0.024 0.000 0.238 78 G C 0.084 175.007 174.900 0.039 0.000 0.867 78 G CA 0.507 45.597 45.100 -0.016 0.000 0.717 78 G HN 0.509 nan 8.290 nan 0.000 0.405 79 S N -0.622 115.082 115.700 0.006 0.000 2.600 79 S HA 0.335 4.819 4.470 0.024 0.000 0.265 79 S C 1.519 176.033 174.600 -0.143 0.000 1.325 79 S CA -0.244 57.894 58.200 -0.104 0.000 1.002 79 S CB 2.167 65.194 63.200 -0.288 0.000 0.921 79 S HN 0.384 nan 8.310 nan 0.000 0.554 80 R N 0.457 120.855 120.500 -0.170 0.000 2.082 80 R HA -0.114 4.240 4.340 0.024 0.000 0.234 80 R C 1.855 178.002 176.300 -0.255 0.000 1.136 80 R CA 2.231 58.231 56.100 -0.167 0.000 0.935 80 R CB -1.122 29.096 30.300 -0.137 0.000 0.842 80 R HN 0.830 nan 8.270 nan 0.000 0.430 81 T N -0.649 113.647 114.554 -0.431 0.000 3.009 81 T HA -0.005 4.359 4.350 0.024 0.000 0.258 81 T C 0.776 175.016 174.700 -0.766 0.000 1.063 81 T CA 0.934 62.626 62.100 -0.681 0.000 1.139 81 T CB -0.024 68.225 68.868 -1.033 0.000 0.890 81 T HN 0.341 nan 8.240 nan 0.000 0.471 82 Y N 0.917 121.099 120.300 -0.196 0.000 2.444 82 Y HA 0.508 5.068 4.550 0.017 0.000 0.249 82 Y C 1.501 177.230 175.900 -0.284 0.000 1.134 82 Y CA -1.279 56.680 58.100 -0.236 0.000 1.261 82 Y CB -0.032 38.269 38.460 -0.265 0.000 1.143 82 Y HN 0.117 nan 8.280 nan 0.000 0.523 83 G N -0.330 108.364 108.800 -0.177 0.000 2.451 83 G HA2 0.400 4.374 3.960 0.024 0.000 0.303 83 G HA3 0.400 4.374 3.960 0.024 0.000 0.303 83 G C 0.591 175.342 174.900 -0.248 0.000 1.166 83 G CA -0.340 44.641 45.100 -0.199 0.000 0.884 83 G HN 0.000 nan 8.290 nan 0.000 0.514 84 V N 1.244 121.005 119.914 -0.256 0.000 2.331 84 V HA 0.123 4.258 4.120 0.024 0.000 0.242 84 V C 1.950 177.961 176.094 -0.140 0.000 1.034 84 V CA 1.862 64.016 62.300 -0.243 0.000 1.027 84 V CB -0.368 31.324 31.823 -0.218 0.000 0.667 84 V HN 0.802 nan 8.190 nan 0.000 0.457 85 A N -0.143 122.628 122.820 -0.083 0.000 2.736 85 A HA 0.355 4.689 4.320 0.024 0.000 0.335 85 A C 1.006 178.567 177.584 -0.038 0.000 1.446 85 A CA -0.378 51.657 52.037 -0.004 0.000 1.028 85 A CB -0.013 19.022 19.000 0.058 0.000 1.154 85 A HN 0.402 nan 8.150 nan 0.000 0.507 86 K N 0.460 120.811 120.400 -0.081 0.000 2.442 86 K HA -0.078 4.256 4.320 0.024 0.000 0.198 86 K C 0.678 177.265 176.600 -0.022 0.000 1.042 86 K CA 1.147 57.386 56.287 -0.080 0.000 0.958 86 K CB 0.091 32.508 32.500 -0.138 0.000 0.766 86 K HN 0.488 nan 8.250 nan 0.000 0.474 87 K N -0.201 120.201 120.400 0.003 0.000 2.469 87 K HA 0.092 4.426 4.320 0.024 0.000 0.204 87 K C -0.101 176.490 176.600 -0.014 0.000 1.047 87 K CA -0.079 56.211 56.287 0.006 0.000 1.072 87 K CB 1.388 33.904 32.500 0.027 0.000 0.863 87 K HN -0.097 nan 8.250 nan 0.000 0.530 88 T N 0.717 115.255 114.554 -0.027 0.000 2.766 88 T HA 0.127 4.491 4.350 0.024 0.000 0.295 88 T C -0.340 174.280 174.700 -0.135 0.000 1.024 88 T CA -0.192 61.870 62.100 -0.064 0.000 1.018 88 T CB 0.597 69.431 68.868 -0.057 0.000 1.002 88 T HN -0.028 nan 8.240 nan 0.000 0.532 89 Q N 2.098 121.764 119.800 -0.224 0.000 2.257 89 Q HA 0.455 4.809 4.340 0.024 0.000 0.255 89 Q C -0.899 174.724 176.000 -0.629 0.000 0.920 89 Q CA -0.306 55.246 55.803 -0.418 0.000 0.927 89 Q CB 1.515 29.965 28.738 -0.481 0.000 1.229 89 Q HN 0.517 nan 8.270 nan 0.000 0.433 90 L N 3.052 123.882 121.223 -0.655 0.000 2.322 90 L HA 0.541 4.895 4.340 0.024 0.000 0.281 90 L C -0.758 175.671 176.870 -0.735 0.000 1.014 90 L CA -0.540 53.930 54.840 -0.618 0.000 0.815 90 L CB 0.877 42.677 42.059 -0.431 0.000 1.247 90 L HN 0.366 nan 8.230 nan 0.000 0.421 91 F N 0.746 120.503 119.950 -0.321 0.000 2.477 91 F HA 0.619 5.161 4.527 0.025 0.000 0.335 91 F C 0.728 176.429 175.800 -0.164 0.000 1.130 91 F CA -1.031 56.780 58.000 -0.315 0.000 0.948 91 F CB 1.885 40.491 39.000 -0.657 0.000 1.154 91 F HN 0.411 nan 8.300 nan 0.000 0.439 92 G N 1.908 110.754 108.800 0.077 0.000 2.356 92 G HA2 0.560 4.535 3.960 0.024 0.000 0.298 92 G HA3 0.560 4.535 3.960 0.024 0.000 0.298 92 G C -1.415 173.562 174.900 0.129 0.000 1.145 92 G CA -0.589 44.547 45.100 0.059 0.000 0.850 92 G HN 0.447 nan 8.290 nan 0.000 0.487 93 V N 2.492 122.499 119.914 0.155 0.000 2.376 93 V HA 0.317 4.451 4.120 0.024 0.000 0.287 93 V C 0.175 176.356 176.094 0.145 0.000 1.015 93 V CA -0.979 61.417 62.300 0.161 0.000 0.834 93 V CB 1.548 33.527 31.823 0.261 0.000 1.001 93 V HN 0.795 nan 8.190 nan 0.000 0.428 94 K N 3.980 124.464 120.400 0.139 0.000 2.183 94 K HA 0.306 4.640 4.320 0.024 0.000 0.272 94 K C 0.761 177.578 176.600 0.361 0.000 1.113 94 K CA -0.188 56.218 56.287 0.199 0.000 0.949 94 K CB 0.903 33.501 32.500 0.164 0.000 1.365 94 K HN 0.672 nan 8.250 nan 0.000 0.420 95 V N 2.217 122.302 119.914 0.286 0.000 3.431 95 V HA 0.229 4.364 4.120 0.024 0.000 0.253 95 V C 0.434 176.744 176.094 0.361 0.000 1.184 95 V CA -0.048 62.403 62.300 0.250 0.000 1.104 95 V CB -0.317 31.540 31.823 0.057 0.000 0.799 95 V HN 0.412 nan 8.190 nan 0.000 0.462 96 L N 2.497 123.864 121.223 0.240 0.000 2.334 96 L HA 0.567 4.921 4.340 0.024 0.000 0.275 96 L C -0.107 176.634 176.870 -0.216 0.000 1.036 96 L CA -0.798 54.094 54.840 0.086 0.000 0.807 96 L CB 1.324 43.435 42.059 0.087 0.000 1.231 96 L HN 0.322 nan 8.230 nan 0.000 0.438 97 D N -0.626 119.508 120.400 -0.442 0.000 2.411 97 D HA 0.018 4.672 4.640 0.024 0.000 0.251 97 D C 0.302 176.419 176.300 -0.305 0.000 1.201 97 D CA -0.522 53.061 54.000 -0.695 0.000 0.996 97 D CB 0.625 41.027 40.800 -0.663 0.000 1.101 97 D HN 0.368 nan 8.370 nan 0.000 0.504 98 D N -0.816 119.437 120.400 -0.246 0.000 2.384 98 D HA -0.110 4.544 4.640 0.024 0.000 0.222 98 D C 0.571 176.812 176.300 -0.098 0.000 0.976 98 D CA 0.760 54.683 54.000 -0.129 0.000 0.915 98 D CB -0.354 40.395 40.800 -0.084 0.000 0.896 98 D HN 0.483 nan 8.370 nan 0.000 0.523 99 N N -0.893 117.740 118.700 -0.111 0.000 2.280 99 N HA 0.154 4.908 4.740 0.024 0.000 0.192 99 N C 1.072 176.522 175.510 -0.100 0.000 1.109 99 N CA 0.329 53.328 53.050 -0.085 0.000 0.855 99 N CB 0.956 39.403 38.487 -0.066 0.000 0.974 99 N HN 0.087 nan 8.380 nan 0.000 0.482 100 G N 0.213 108.946 108.800 -0.113 0.000 2.143 100 G HA2 -0.258 3.716 3.960 0.024 0.000 0.249 100 G HA3 -0.258 3.716 3.960 0.024 0.000 0.249 100 G C -0.105 174.757 174.900 -0.063 0.000 0.981 100 G CA 0.115 45.148 45.100 -0.111 0.000 0.665 100 G HN 0.300 nan 8.290 nan 0.000 0.528 101 S N -0.636 115.025 115.700 -0.065 0.000 2.651 101 S HA 0.884 5.368 4.470 0.024 0.000 0.291 101 S C 0.369 174.972 174.600 0.005 0.000 1.141 101 S CA 0.004 58.184 58.200 -0.033 0.000 1.027 101 S CB 2.189 65.367 63.200 -0.036 0.000 1.043 101 S HN 1.684 nan 8.310 nan 0.000 0.530 102 G N 0.690 109.511 108.800 0.035 0.000 2.733 102 G HA2 0.490 4.464 3.960 0.024 0.000 0.297 102 G HA3 0.490 4.464 3.960 0.024 0.000 0.297 102 G C -1.966 172.951 174.900 0.029 0.000 1.452 102 G CA -0.863 44.297 45.100 0.101 0.000 0.940 102 G HN 0.547 nan 8.290 nan 0.000 0.547 103 Q N 0.709 120.530 119.800 0.035 0.000 2.293 103 Q HA 0.296 4.650 4.340 0.024 0.000 0.251 103 Q C 0.447 176.485 176.000 0.063 0.000 0.930 103 Q CA -0.847 54.948 55.803 -0.013 0.000 0.893 103 Q CB 1.379 30.113 28.738 -0.006 0.000 1.215 103 Q HN 0.567 nan 8.270 nan 0.000 0.425 104 Y N 0.944 121.222 120.300 -0.037 0.000 2.139 104 Y HA -0.315 4.249 4.550 0.023 0.000 0.282 104 Y C 2.320 178.170 175.900 -0.083 0.000 1.179 104 Y CA 1.558 59.625 58.100 -0.055 0.000 1.161 104 Y CB -0.585 37.844 38.460 -0.052 0.000 0.970 104 Y HN 0.653 nan 8.280 nan 0.000 0.511 105 S N -0.848 114.902 115.700 0.083 0.000 2.374 105 S HA -0.207 4.278 4.470 0.024 0.000 0.227 105 S C 2.099 176.634 174.600 -0.109 0.000 1.037 105 S CA 1.936 60.125 58.200 -0.018 0.000 1.024 105 S CB -0.427 62.760 63.200 -0.023 0.000 0.861 105 S HN 0.571 nan 8.310 nan 0.000 0.456 106 T N 1.934 116.402 114.554 -0.144 0.000 2.777 106 T HA 0.077 4.442 4.350 0.024 0.000 0.266 106 T C 1.743 176.210 174.700 -0.389 0.000 1.040 106 T CA 1.008 62.897 62.100 -0.352 0.000 1.141 106 T CB -0.311 68.379 68.868 -0.297 0.000 0.868 106 T HN 0.304 nan 8.240 nan 0.000 0.444 107 I N 0.611 121.090 120.570 -0.151 0.000 2.226 107 I HA -0.123 4.061 4.170 0.024 0.000 0.245 107 I C 2.194 178.241 176.117 -0.117 0.000 1.100 107 I CA 1.190 62.434 61.300 -0.092 0.000 1.374 107 I CB -0.356 37.670 38.000 0.044 0.000 1.057 107 I HN 0.208 nan 8.210 nan 0.000 0.413 108 I N 0.564 121.066 120.570 -0.114 0.000 2.179 108 I HA -0.319 3.865 4.170 0.024 0.000 0.242 108 I C 2.790 178.847 176.117 -0.101 0.000 1.088 108 I CA 1.436 62.672 61.300 -0.106 0.000 1.357 108 I CB -0.508 37.433 38.000 -0.098 0.000 1.051 108 I HN 0.194 nan 8.210 nan 0.000 0.409 109 A N 0.884 123.610 122.820 -0.156 0.000 1.917 109 A HA -0.190 4.144 4.320 0.024 0.000 0.219 109 A C 2.420 179.986 177.584 -0.029 0.000 1.182 109 A CA 2.079 54.046 52.037 -0.118 0.000 0.633 109 A CB -1.507 17.366 19.000 -0.211 0.000 0.819 109 A HN 0.496 nan 8.150 nan 0.000 0.448 110 G N -0.949 107.734 108.800 -0.194 0.000 2.432 110 G HA2 -0.187 3.788 3.960 0.024 0.000 0.219 110 G HA3 -0.187 3.788 3.960 0.024 0.000 0.219 110 G C 1.618 176.593 174.900 0.125 0.000 1.135 110 G CA 1.139 46.263 45.100 0.040 0.000 0.767 110 G HN 0.492 nan 8.290 nan 0.000 0.550 111 M N 0.508 120.121 119.600 0.023 0.000 2.156 111 M HA 0.015 4.509 4.480 0.024 0.000 0.264 111 M C 1.942 178.234 176.300 -0.013 0.000 1.067 111 M CA 1.065 56.363 55.300 -0.003 0.000 1.131 111 M CB -0.234 32.344 32.600 -0.037 0.000 1.368 111 M HN 0.049 nan 8.290 nan 0.000 0.416 112 D N 0.286 120.690 120.400 0.008 0.000 2.178 112 D HA -0.151 4.503 4.640 0.024 0.000 0.201 112 D C 1.681 177.978 176.300 -0.006 0.000 0.980 112 D CA 1.183 55.180 54.000 -0.006 0.000 0.842 112 D CB -0.322 40.484 40.800 0.009 0.000 0.948 112 D HN 0.297 nan 8.370 nan 0.000 0.472 113 F N 1.554 121.483 119.950 -0.035 0.000 2.146 113 F HA -0.189 4.351 4.527 0.023 0.000 0.298 113 F C 2.117 177.845 175.800 -0.120 0.000 1.096 113 F CA 0.976 58.960 58.000 -0.027 0.000 1.275 113 F CB -0.159 38.887 39.000 0.077 0.000 1.008 113 F HN -0.232 nan 8.300 nan 0.000 0.480 114 V N 0.749 120.513 119.914 -0.250 0.000 2.427 114 V HA -0.258 3.876 4.120 0.024 0.000 0.248 114 V C 2.791 178.549 176.094 -0.561 0.000 1.051 114 V CA 1.590 63.530 62.300 -0.600 0.000 1.048 114 V CB -1.660 29.823 31.823 -0.568 0.000 0.666 114 V HN 0.487 nan 8.190 nan 0.000 0.456 115 A N -0.601 122.017 122.820 -0.336 0.000 1.940 115 A HA -0.253 4.081 4.320 0.024 0.000 0.219 115 A C 2.550 179.983 177.584 -0.251 0.000 1.176 115 A CA 2.459 54.350 52.037 -0.243 0.000 0.631 115 A CB -0.661 18.248 19.000 -0.153 0.000 0.814 115 A HN 0.481 nan 8.150 nan 0.000 0.446 116 S N -0.835 114.680 115.700 -0.308 0.000 2.336 116 S HA -0.147 4.337 4.470 0.024 0.000 0.216 116 S C 1.836 176.227 174.600 -0.348 0.000 1.032 116 S CA 1.425 59.452 58.200 -0.288 0.000 0.973 116 S CB -0.463 62.576 63.200 -0.268 0.000 0.888 116 S HN 0.625 nan 8.310 nan 0.000 0.455 117 D N 1.274 121.323 120.400 -0.584 0.000 2.158 117 D HA -0.212 4.442 4.640 0.024 0.000 0.197 117 D C 2.048 178.179 176.300 -0.281 0.000 0.995 117 D CA 1.689 55.362 54.000 -0.545 0.000 0.846 117 D CB -0.218 40.036 40.800 -0.910 0.000 0.941 117 D HN 0.644 nan 8.370 nan 0.000 0.456 118 K N 0.092 120.339 120.400 -0.255 0.000 2.218 118 K HA -0.218 4.116 4.320 0.024 0.000 0.205 118 K C 1.445 178.006 176.600 -0.066 0.000 1.046 118 K CA 1.750 57.992 56.287 -0.076 0.000 0.933 118 K CB -0.497 31.954 32.500 -0.081 0.000 0.728 118 K HN 0.255 nan 8.250 nan 0.000 0.454 119 N N 0.940 119.574 118.700 -0.110 0.000 2.381 119 N HA -0.067 4.688 4.740 0.024 0.000 0.182 119 N C 0.639 176.109 175.510 -0.067 0.000 1.025 119 N CA 0.940 53.943 53.050 -0.079 0.000 0.888 119 N CB -0.021 38.414 38.487 -0.086 0.000 0.965 119 N HN 0.372 nan 8.380 nan 0.000 0.438 120 N N 0.438 119.085 118.700 -0.088 0.000 2.280 120 N HA 0.053 4.807 4.740 0.024 0.000 0.192 120 N C -0.177 175.296 175.510 -0.061 0.000 1.109 120 N CA 0.312 53.319 53.050 -0.072 0.000 0.855 120 N CB 0.515 38.953 38.487 -0.082 0.000 0.974 120 N HN 0.154 nan 8.380 nan 0.000 0.482 121 R N 0.915 121.383 120.500 -0.053 0.000 2.758 121 R HA 0.280 4.634 4.340 0.024 0.000 0.265 121 R C -0.433 175.888 176.300 0.036 0.000 1.016 121 R CA -0.664 55.425 56.100 -0.018 0.000 1.040 121 R CB 0.382 30.655 30.300 -0.044 0.000 1.152 121 R HN -0.040 nan 8.270 nan 0.000 0.503 122 N N 0.062 118.806 118.700 0.072 0.000 2.609 122 N HA 0.193 4.947 4.740 0.024 0.000 0.234 122 N C -1.344 174.217 175.510 0.086 0.000 1.001 122 N CA -0.240 52.848 53.050 0.063 0.000 0.926 122 N CB 0.360 38.876 38.487 0.047 0.000 1.130 122 N HN 0.420 nan 8.380 nan 0.000 0.510 123 c N 5.157 123.804 118.600 0.079 0.000 3.414 123 c HA 0.306 4.891 4.570 0.024 0.000 0.208 123 c C -1.093 173.027 174.090 0.049 0.000 1.422 123 c CA -1.060 55.318 56.329 0.082 0.000 1.437 123 c CB 0.321 42.910 42.510 0.132 0.000 1.850 123 c HN 0.619 nan 8.230 nan 0.000 0.481 124 P HA -0.171 nan 4.420 nan 0.000 0.217 124 P C 1.358 178.664 177.300 0.011 0.000 1.148 124 P CA 1.579 64.689 63.100 0.017 0.000 0.828 124 P CB 0.177 31.883 31.700 0.010 0.000 0.783 125 K N -1.045 119.362 120.400 0.012 0.000 2.426 125 K HA 0.348 4.682 4.320 0.024 0.000 0.193 125 K C 1.236 177.842 176.600 0.009 0.000 1.028 125 K CA 0.577 56.865 56.287 0.001 0.000 1.047 125 K CB 0.129 32.624 32.500 -0.007 0.000 0.821 125 K HN 0.286 nan 8.250 nan 0.000 0.513 126 G N -0.048 108.770 108.800 0.029 0.000 2.357 126 G HA2 -0.020 3.954 3.960 0.024 0.000 0.643 126 G HA3 -0.020 3.954 3.960 0.024 0.000 0.643 126 G C -1.588 173.358 174.900 0.075 0.000 1.358 126 G CA -0.974 44.150 45.100 0.040 0.000 0.986 126 G HN -0.117 nan 8.290 nan 0.000 0.620 127 V N -0.159 119.809 119.914 0.090 0.000 2.604 127 V HA 0.799 4.934 4.120 0.024 0.000 0.305 127 V C 0.189 176.363 176.094 0.133 0.000 1.043 127 V CA -0.757 61.633 62.300 0.150 0.000 0.888 127 V CB 1.696 33.630 31.823 0.185 0.000 0.995 127 V HN 0.993 nan 8.190 nan 0.000 0.429 128 V N 2.421 122.440 119.914 0.174 0.000 2.914 128 V HA 0.940 5.075 4.120 0.024 0.000 0.314 128 V C -0.040 176.173 176.094 0.199 0.000 1.084 128 V CA -0.631 61.754 62.300 0.141 0.000 0.963 128 V CB 2.065 33.949 31.823 0.102 0.000 1.025 128 V HN 1.050 nan 8.190 nan 0.000 0.432 129 A N 1.814 124.715 122.820 0.136 0.000 2.359 129 A HA 0.790 5.124 4.320 0.024 0.000 0.303 129 A C -0.560 177.081 177.584 0.094 0.000 1.066 129 A CA -0.455 51.667 52.037 0.141 0.000 0.730 129 A CB 1.825 20.872 19.000 0.079 0.000 1.211 129 A HN 0.670 nan 8.150 nan 0.000 0.439 130 S N 1.731 117.488 115.700 0.096 0.000 2.474 130 S HA 0.644 5.128 4.470 0.024 0.000 0.321 130 S C -1.012 173.619 174.600 0.052 0.000 1.080 130 S CA -0.330 57.906 58.200 0.061 0.000 1.106 130 S CB 0.045 63.271 63.200 0.043 0.000 0.984 130 S HN 0.559 nan 8.310 nan 0.000 0.464 131 L N 4.502 125.751 121.223 0.043 0.000 2.408 131 L HA 0.382 4.736 4.340 0.024 0.000 0.257 131 L C -0.074 176.822 176.870 0.042 0.000 1.053 131 L CA -0.160 54.705 54.840 0.042 0.000 0.922 131 L CB 1.527 43.610 42.059 0.040 0.000 1.261 131 L HN 0.513 nan 8.230 nan 0.000 0.458 132 S N 4.801 120.520 115.700 0.031 0.000 3.940 132 S HA 0.605 5.089 4.470 0.024 0.000 0.210 132 S C -0.319 174.335 174.600 0.090 0.000 1.419 132 S CA -0.490 57.737 58.200 0.045 0.000 0.912 132 S CB -0.534 62.672 63.200 0.009 0.000 1.489 132 S HN 0.401 nan 8.310 nan 0.000 0.469 133 L N -1.956 119.323 121.223 0.093 0.000 2.999 133 L HA 1.054 5.409 4.340 0.024 0.000 0.274 133 L C -0.381 176.556 176.870 0.112 0.000 1.044 133 L CA -0.727 54.182 54.840 0.115 0.000 0.943 133 L CB 0.552 42.685 42.059 0.123 0.000 1.522 133 L HN 0.356 nan 8.230 nan 0.000 0.400 134 G N -2.256 106.629 108.800 0.142 0.000 2.320 134 G HA2 0.713 4.687 3.960 0.024 0.000 0.297 134 G HA3 0.713 4.687 3.960 0.024 0.000 0.297 134 G C -0.969 174.074 174.900 0.240 0.000 1.344 134 G CA 0.388 45.602 45.100 0.190 0.000 0.851 134 G HN 1.726 nan 8.290 nan 0.000 0.567 135 G N -1.715 107.290 108.800 0.342 0.000 2.664 135 G HA2 0.774 4.748 3.960 0.024 0.000 0.303 135 G HA3 0.774 4.748 3.960 0.024 0.000 0.303 135 G C 0.263 175.406 174.900 0.405 0.000 1.243 135 G CA 0.505 45.810 45.100 0.342 0.000 0.826 135 G HN 1.747 nan 8.290 nan 0.000 0.498 136 G N -1.277 107.686 108.800 0.271 0.000 2.544 136 G HA2 0.415 4.389 3.960 0.024 0.000 0.242 136 G HA3 0.415 4.389 3.960 0.024 0.000 0.242 136 G C -0.163 174.838 174.900 0.168 0.000 1.247 136 G CA -0.085 45.086 45.100 0.117 0.000 0.840 136 G HN 0.815 nan 8.290 nan 0.000 0.578 137 Y N 1.103 121.363 120.300 -0.068 0.000 2.895 137 Y HA 0.243 4.807 4.550 0.023 0.000 0.334 137 Y C 0.674 176.577 175.900 0.006 0.000 1.261 137 Y CA 1.205 59.276 58.100 -0.048 0.000 1.560 137 Y CB 0.490 38.891 38.460 -0.098 0.000 1.253 137 Y HN 0.493 nan 8.280 nan 0.000 0.582 138 S N 3.358 118.561 115.700 -0.829 0.000 2.572 138 S HA 0.321 4.805 4.470 0.024 0.000 0.274 138 S C 0.337 174.412 174.600 -0.876 0.000 1.150 138 S CA -0.221 57.596 58.200 -0.638 0.000 0.944 138 S CB 0.887 63.789 63.200 -0.496 0.000 1.071 138 S HN 0.846 nan 8.310 nan 0.000 0.479 139 S N 3.244 118.611 115.700 -0.556 0.000 2.436 139 S HA -0.024 4.460 4.470 0.024 0.000 0.228 139 S C 1.561 176.014 174.600 -0.246 0.000 1.014 139 S CA 1.059 59.048 58.200 -0.352 0.000 0.950 139 S CB -0.384 62.776 63.200 -0.066 0.000 0.784 139 S HN 0.603 nan 8.310 nan 0.000 0.504 140 S N 1.835 117.396 115.700 -0.233 0.000 2.387 140 S HA 0.042 4.526 4.470 0.024 0.000 0.226 140 S C 1.908 176.364 174.600 -0.240 0.000 1.026 140 S CA 0.967 59.056 58.200 -0.186 0.000 0.972 140 S CB -0.555 62.563 63.200 -0.137 0.000 0.814 140 S HN 0.406 nan 8.310 nan 0.000 0.477 141 V N 3.027 122.714 119.914 -0.378 0.000 2.427 141 V HA -0.147 3.987 4.120 0.024 0.000 0.248 141 V C 2.152 178.074 176.094 -0.287 0.000 1.051 141 V CA 1.564 63.614 62.300 -0.416 0.000 1.048 141 V CB -0.906 30.470 31.823 -0.745 0.000 0.666 141 V HN 0.371 nan 8.190 nan 0.000 0.456 142 N N 0.122 118.645 118.700 -0.295 0.000 2.084 142 N HA -0.160 4.594 4.740 0.024 0.000 0.190 142 N C 2.169 177.603 175.510 -0.126 0.000 1.030 142 N CA 1.822 54.757 53.050 -0.192 0.000 0.849 142 N CB -0.624 37.749 38.487 -0.189 0.000 1.012 142 N HN 0.412 nan 8.380 nan 0.000 0.423 143 S N 0.112 115.735 115.700 -0.129 0.000 2.370 143 S HA -0.084 4.400 4.470 0.024 0.000 0.226 143 S C 1.941 176.492 174.600 -0.082 0.000 1.033 143 S CA 1.391 59.539 58.200 -0.088 0.000 1.011 143 S CB -0.372 62.780 63.200 -0.080 0.000 0.852 143 S HN 0.403 nan 8.310 nan 0.000 0.457 144 A N 1.288 124.047 122.820 -0.102 0.000 1.902 144 A HA 0.158 4.492 4.320 0.024 0.000 0.217 144 A C 2.475 180.015 177.584 -0.074 0.000 1.181 144 A CA 1.933 53.917 52.037 -0.087 0.000 0.623 144 A CB -1.386 17.553 19.000 -0.102 0.000 0.818 144 A HN 0.782 nan 8.150 nan 0.000 0.443 145 A N -0.206 122.567 122.820 -0.079 0.000 1.902 145 A HA 0.167 4.501 4.320 0.024 0.000 0.217 145 A C 2.489 180.047 177.584 -0.043 0.000 1.181 145 A CA 2.049 54.052 52.037 -0.056 0.000 0.623 145 A CB -0.957 18.010 19.000 -0.055 0.000 0.818 145 A HN 1.057 nan 8.150 nan 0.000 0.443 146 A N -0.334 122.459 122.820 -0.044 0.000 1.930 146 A HA -0.133 4.201 4.320 0.024 0.000 0.217 146 A C 2.248 179.812 177.584 -0.032 0.000 1.175 146 A CA 1.419 53.438 52.037 -0.031 0.000 0.627 146 A CB -0.432 18.551 19.000 -0.028 0.000 0.815 146 A HN 0.546 nan 8.150 nan 0.000 0.443 147 R N -1.231 119.244 120.500 -0.041 0.000 2.070 147 R HA -0.116 4.239 4.340 0.024 0.000 0.233 147 R C 2.128 178.400 176.300 -0.047 0.000 1.137 147 R CA 1.455 57.530 56.100 -0.043 0.000 0.945 147 R CB -0.665 29.606 30.300 -0.048 0.000 0.845 147 R HN 0.464 nan 8.270 nan 0.000 0.430 148 L N 1.495 122.687 121.223 -0.052 0.000 1.990 148 L HA -0.269 4.085 4.340 0.024 0.000 0.213 148 L C 2.476 179.319 176.870 -0.045 0.000 1.072 148 L CA 1.953 56.757 54.840 -0.060 0.000 0.755 148 L CB -0.647 41.376 42.059 -0.060 0.000 0.889 148 L HN 0.116 nan 8.230 nan 0.000 0.432 149 Q N -0.547 119.235 119.800 -0.030 0.000 2.061 149 Q HA -0.219 4.135 4.340 0.024 0.000 0.204 149 Q C 2.419 178.409 176.000 -0.017 0.000 0.984 149 Q CA 2.548 58.341 55.803 -0.017 0.000 0.846 149 Q CB -0.543 28.191 28.738 -0.007 0.000 0.902 149 Q HN 0.703 nan 8.270 nan 0.000 0.421 150 S N -0.759 114.929 115.700 -0.021 0.000 2.442 150 S HA -0.140 4.344 4.470 0.024 0.000 0.236 150 S C 1.894 176.479 174.600 -0.026 0.000 1.007 150 S CA 1.240 59.428 58.200 -0.020 0.000 0.965 150 S CB -0.705 62.483 63.200 -0.019 0.000 0.773 150 S HN 0.524 nan 8.310 nan 0.000 0.504 151 S N 0.450 116.128 115.700 -0.037 0.000 2.555 151 S HA 0.332 4.816 4.470 0.024 0.000 0.230 151 S C 1.492 176.069 174.600 -0.038 0.000 0.978 151 S CA 0.704 58.876 58.200 -0.045 0.000 0.934 151 S CB -0.809 62.351 63.200 -0.067 0.000 0.766 151 S HN 1.697 nan 8.310 nan 0.000 0.533 152 G N -0.375 108.410 108.800 -0.027 0.000 2.141 152 G HA2 -0.130 3.844 3.960 0.024 0.000 0.164 152 G HA3 -0.130 3.844 3.960 0.024 0.000 0.164 152 G C -0.267 174.629 174.900 -0.007 0.000 1.009 152 G CA -0.218 44.873 45.100 -0.015 0.000 0.677 152 G HN 0.691 nan 8.290 nan 0.000 0.508 153 V N 1.984 121.892 119.914 -0.011 0.000 2.495 153 V HA 0.659 4.793 4.120 0.024 0.000 0.298 153 V C 0.731 176.836 176.094 0.018 0.000 1.031 153 V CA -0.975 61.328 62.300 0.005 0.000 0.871 153 V CB 1.829 33.636 31.823 -0.026 0.000 0.988 153 V HN 0.407 nan 8.190 nan 0.000 0.432 154 M N 5.698 125.321 119.600 0.038 0.000 2.266 154 M HA 0.288 4.782 4.480 0.024 0.000 0.340 154 M C -0.952 175.375 176.300 0.045 0.000 1.486 154 M CA 0.186 55.511 55.300 0.042 0.000 1.209 154 M CB 0.665 33.297 32.600 0.053 0.000 1.714 154 M HN 0.450 nan 8.290 nan 0.000 0.459 155 V N 5.853 125.786 119.914 0.032 0.000 2.364 155 V HA 0.559 4.693 4.120 0.024 0.000 0.272 155 V C 0.302 176.416 176.094 0.033 0.000 1.036 155 V CA -0.722 61.596 62.300 0.029 0.000 0.880 155 V CB 0.746 32.576 31.823 0.012 0.000 0.991 155 V HN 0.899 nan 8.190 nan 0.000 0.460 156 A N 5.576 128.420 122.820 0.040 0.000 2.303 156 A HA 0.891 5.225 4.320 0.024 0.000 0.320 156 A C -0.526 177.079 177.584 0.034 0.000 1.192 156 A CA -0.531 51.529 52.037 0.038 0.000 0.821 156 A CB 1.563 20.591 19.000 0.047 0.000 1.188 156 A HN 1.350 nan 8.150 nan 0.000 0.492 157 V N -0.153 119.776 119.914 0.026 0.000 2.925 157 V HA 0.911 5.045 4.120 0.024 0.000 0.311 157 V C 0.199 176.306 176.094 0.022 0.000 1.104 157 V CA -0.526 61.790 62.300 0.027 0.000 0.954 157 V CB 1.114 32.952 31.823 0.024 0.000 1.022 157 V HN 1.777 nan 8.190 nan 0.000 0.427 158 A N 2.850 125.690 122.820 0.033 0.000 2.462 158 A HA 0.705 5.039 4.320 0.024 0.000 0.243 158 A C 1.443 179.035 177.584 0.013 0.000 1.076 158 A CA 0.252 52.307 52.037 0.030 0.000 0.773 158 A CB 0.730 19.761 19.000 0.051 0.000 1.010 158 A HN 2.213 nan 8.150 nan 0.000 0.493 159 A N 1.756 124.568 122.820 -0.014 0.000 2.119 159 A HA 0.478 4.812 4.320 0.024 0.000 0.216 159 A C 1.411 178.962 177.584 -0.056 0.000 1.152 159 A CA 1.354 53.370 52.037 -0.035 0.000 0.708 159 A CB -0.895 18.053 19.000 -0.087 0.000 0.805 159 A HN 2.840 nan 8.150 nan 0.000 0.460 160 G N -1.189 107.585 108.800 -0.043 0.000 2.617 160 G HA2 -0.015 3.959 3.960 0.024 0.000 0.686 160 G HA3 -0.015 3.959 3.960 0.024 0.000 0.686 160 G C -0.764 174.102 174.900 -0.057 0.000 1.214 160 G CA -0.288 44.737 45.100 -0.126 0.000 0.796 160 G HN 0.224 nan 8.290 nan 0.000 0.654 161 N N 0.884 119.552 118.700 -0.053 0.000 2.458 161 N HA 0.182 4.936 4.740 0.024 0.000 0.274 161 N C 0.942 176.482 175.510 0.050 0.000 1.242 161 N CA -0.344 52.762 53.050 0.093 0.000 0.904 161 N CB 0.315 38.795 38.487 -0.011 0.000 1.206 161 N HN 0.536 nan 8.380 nan 0.000 0.510 162 N N 0.704 119.363 118.700 -0.069 0.000 2.236 162 N HA 0.003 4.758 4.740 0.024 0.000 0.196 162 N C -0.143 175.398 175.510 0.053 0.000 1.114 162 N CA -0.025 52.998 53.050 -0.045 0.000 0.859 162 N CB 0.309 38.684 38.487 -0.186 0.000 0.982 162 N HN 0.344 nan 8.380 nan 0.000 0.493 163 N N 0.624 119.387 118.700 0.105 0.000 2.725 163 N HA -0.221 4.533 4.740 0.024 0.000 0.251 163 N C -0.855 174.793 175.510 0.230 0.000 1.031 163 N CA 0.275 53.449 53.050 0.206 0.000 0.720 163 N CB -0.627 37.977 38.487 0.195 0.000 0.930 163 N HN 0.358 nan 8.380 nan 0.000 0.543 164 A N 0.027 122.826 122.820 -0.035 0.000 2.552 164 A HA 0.423 4.758 4.320 0.024 0.000 0.288 164 A C -0.985 176.168 177.584 -0.717 0.000 1.193 164 A CA -0.604 51.301 52.037 -0.220 0.000 0.713 164 A CB 1.138 20.164 19.000 0.043 0.000 1.305 164 A HN 0.298 nan 8.150 nan 0.000 0.424 165 D N 0.790 120.889 120.400 -0.501 0.000 2.417 165 D HA 0.331 4.985 4.640 0.024 0.000 0.250 165 D C 1.280 177.553 176.300 -0.045 0.000 1.166 165 D CA 0.762 54.535 54.000 -0.379 0.000 0.881 165 D CB 1.462 42.188 40.800 -0.123 0.000 1.164 165 D HN 0.577 nan 8.370 nan 0.000 0.467 166 A N 4.782 127.573 122.820 -0.048 0.000 2.216 166 A HA -0.179 4.155 4.320 0.024 0.000 0.214 166 A C 2.025 179.733 177.584 0.207 0.000 1.160 166 A CA 0.967 53.084 52.037 0.134 0.000 0.725 166 A CB -0.301 18.719 19.000 0.035 0.000 0.784 166 A HN 0.759 nan 8.150 nan 0.000 0.472 167 R N -0.117 120.443 120.500 0.100 0.000 2.193 167 R HA -0.065 4.289 4.340 0.024 0.000 0.229 167 R C 0.522 176.828 176.300 0.009 0.000 1.110 167 R CA 1.853 57.983 56.100 0.050 0.000 0.988 167 R CB -0.620 29.675 30.300 -0.008 0.000 0.871 167 R HN 0.555 nan 8.270 nan 0.000 0.458 168 N N -0.739 117.927 118.700 -0.056 0.000 2.276 168 N HA 0.104 4.858 4.740 0.024 0.000 0.212 168 N C -1.258 173.876 175.510 -0.626 0.000 1.127 168 N CA -0.238 52.616 53.050 -0.327 0.000 0.834 168 N CB 0.413 38.643 38.487 -0.428 0.000 1.014 168 N HN 0.137 nan 8.380 nan 0.000 0.491 169 Y N -0.519 119.871 120.300 0.150 0.000 2.462 169 Y HA 0.494 5.059 4.550 0.025 0.000 0.346 169 Y C -0.176 175.789 175.900 0.109 0.000 0.976 169 Y CA -1.035 57.142 58.100 0.128 0.000 1.044 169 Y CB 1.890 40.395 38.460 0.074 0.000 1.230 169 Y HN -0.240 nan 8.280 nan 0.000 0.455 170 S N 3.121 118.922 115.700 0.169 0.000 2.521 170 S HA 0.371 4.855 4.470 0.024 0.000 0.295 170 S C -2.459 172.151 174.600 0.016 0.000 1.098 170 S CA -1.342 56.850 58.200 -0.012 0.000 0.999 170 S CB 1.954 64.988 63.200 -0.277 0.000 1.034 170 S HN 0.431 nan 8.310 nan 0.000 0.483 171 P HA 0.234 nan 4.420 nan 0.000 0.257 171 P C 0.873 178.179 177.300 0.011 0.000 1.325 171 P CA -0.040 63.030 63.100 -0.050 0.000 0.850 171 P CB -0.163 31.504 31.700 -0.056 0.000 1.324 172 A N 1.447 124.304 122.820 0.063 0.000 1.940 172 A HA -0.191 4.144 4.320 0.024 0.000 0.219 172 A C 2.226 179.856 177.584 0.076 0.000 1.176 172 A CA 2.327 54.408 52.037 0.073 0.000 0.631 172 A CB -1.455 17.610 19.000 0.107 0.000 0.814 172 A HN 0.381 nan 8.150 nan 0.000 0.446 173 S N -0.412 115.354 115.700 0.110 0.000 2.607 173 S HA 0.030 4.514 4.470 0.024 0.000 0.224 173 S C 0.591 175.248 174.600 0.094 0.000 0.969 173 S CA 0.614 58.889 58.200 0.126 0.000 0.927 173 S CB -0.215 63.119 63.200 0.223 0.000 0.772 173 S HN 0.493 nan 8.310 nan 0.000 0.533 174 E N 3.343 123.573 120.200 0.050 0.000 2.104 174 E HA 0.251 4.615 4.350 0.024 0.000 0.278 174 E C -1.709 174.907 176.600 0.027 0.000 1.127 174 E CA -2.738 53.678 56.400 0.027 0.000 0.897 174 E CB 0.872 30.566 29.700 -0.010 0.000 1.043 174 E HN 0.113 nan 8.360 nan 0.000 0.410 175 P HA -0.172 nan 4.420 nan 0.000 0.218 175 P C 0.988 178.300 177.300 0.021 0.000 1.148 175 P CA 1.324 64.440 63.100 0.027 0.000 0.822 175 P CB 0.046 31.763 31.700 0.028 0.000 0.784 176 S N -1.133 114.577 115.700 0.016 0.000 2.474 176 S HA -0.001 4.484 4.470 0.024 0.000 0.235 176 S C 1.110 175.718 174.600 0.013 0.000 0.997 176 S CA 0.489 58.696 58.200 0.013 0.000 0.949 176 S CB -1.568 61.636 63.200 0.007 0.000 0.766 176 S HN 0.121 nan 8.310 nan 0.000 0.517 177 V N -1.768 118.154 119.914 0.012 0.000 3.463 177 V HA 0.567 4.701 4.120 0.024 0.000 0.302 177 V C 0.373 176.479 176.094 0.019 0.000 1.097 177 V CA -1.379 60.929 62.300 0.014 0.000 1.003 177 V CB 0.781 32.608 31.823 0.007 0.000 1.229 177 V HN 0.292 nan 8.190 nan 0.000 0.444 178 c N 1.709 120.322 118.600 0.022 0.000 2.203 178 c HA 0.627 5.212 4.570 0.024 0.000 0.325 178 c C 0.645 174.741 174.090 0.010 0.000 1.156 178 c CA -0.039 56.303 56.329 0.022 0.000 1.597 178 c CB -1.061 41.471 42.510 0.036 0.000 2.148 178 c HN 0.994 nan 8.230 nan 0.000 0.472 179 T N 5.093 119.644 114.554 -0.004 0.000 2.749 179 T HA 0.376 4.740 4.350 0.024 0.000 0.295 179 T C -0.085 174.570 174.700 -0.076 0.000 0.936 179 T CA -0.158 61.926 62.100 -0.026 0.000 1.060 179 T CB 0.770 69.626 68.868 -0.020 0.000 0.904 179 T HN 0.478 nan 8.240 nan 0.000 0.500 180 V N 3.307 123.170 119.914 -0.084 0.000 2.417 180 V HA 0.695 4.829 4.120 0.024 0.000 0.291 180 V C 0.816 176.776 176.094 -0.223 0.000 1.024 180 V CA -0.812 61.407 62.300 -0.135 0.000 0.861 180 V CB 1.570 33.371 31.823 -0.036 0.000 0.985 180 V HN 1.004 nan 8.190 nan 0.000 0.436 181 G N 2.748 111.231 108.800 -0.528 0.000 2.488 181 G HA2 0.725 4.699 3.960 0.024 0.000 0.318 181 G HA3 0.725 4.699 3.960 0.024 0.000 0.318 181 G C -0.468 174.330 174.900 -0.172 0.000 1.188 181 G CA -0.312 44.408 45.100 -0.633 0.000 0.944 181 G HN 1.062 nan 8.290 nan 0.000 0.495 182 A N -0.031 122.885 122.820 0.161 0.000 2.312 182 A HA 0.801 5.135 4.320 0.024 0.000 0.326 182 A C 0.338 178.135 177.584 0.356 0.000 1.172 182 A CA -0.089 52.113 52.037 0.275 0.000 0.821 182 A CB 1.195 20.366 19.000 0.286 0.000 1.166 182 A HN 1.684 nan 8.150 nan 0.000 0.493 183 S N 0.921 116.794 115.700 0.288 0.000 2.599 183 S HA 0.738 5.222 4.470 0.024 0.000 0.294 183 S C -0.929 173.833 174.600 0.270 0.000 1.094 183 S CA -0.528 57.794 58.200 0.204 0.000 0.931 183 S CB 1.690 64.993 63.200 0.171 0.000 1.093 183 S HN 0.857 nan 8.310 nan 0.000 0.488 184 D N -0.022 120.447 120.400 0.116 0.000 2.442 184 D HA 0.323 4.977 4.640 0.024 0.000 0.254 184 D C 1.205 177.234 176.300 -0.452 0.000 1.069 184 D CA -1.091 52.895 54.000 -0.023 0.000 1.017 184 D CB 0.782 41.555 40.800 -0.044 0.000 1.172 184 D HN 0.656 nan 8.370 nan 0.000 0.561 185 R N -0.484 119.310 120.500 -1.177 0.000 2.185 185 R HA -0.238 4.116 4.340 0.024 0.000 0.247 185 R C 0.487 176.173 176.300 -1.023 0.000 1.159 185 R CA 1.459 56.544 56.100 -1.692 0.000 0.988 185 R CB -0.460 28.808 30.300 -1.720 0.000 0.871 185 R HN 0.576 nan 8.270 nan 0.000 0.458 186 Y N 0.465 120.559 120.300 -0.344 0.000 2.493 186 Y HA 0.198 4.758 4.550 0.017 0.000 0.275 186 Y C -0.103 175.716 175.900 -0.136 0.000 1.183 186 Y CA -0.091 57.890 58.100 -0.198 0.000 1.258 186 Y CB 0.436 38.798 38.460 -0.162 0.000 1.108 186 Y HN 0.142 nan 8.280 nan 0.000 0.521 187 D N -0.017 120.349 120.400 -0.056 0.000 3.068 187 D HA -0.192 4.462 4.640 0.024 0.000 0.218 187 D C -0.122 176.147 176.300 -0.052 0.000 1.145 187 D CA 0.498 54.480 54.000 -0.031 0.000 0.896 187 D CB -0.935 39.851 40.800 -0.024 0.000 1.105 187 D HN 0.367 nan 8.370 nan 0.000 0.423 188 R N 0.314 120.788 120.500 -0.042 0.000 2.486 188 R HA 0.451 4.806 4.340 0.024 0.000 0.286 188 R C 0.756 176.993 176.300 -0.106 0.000 0.999 188 R CA -0.817 55.239 56.100 -0.072 0.000 0.993 188 R CB 1.434 31.709 30.300 -0.041 0.000 1.084 188 R HN 0.036 nan 8.270 nan 0.000 0.487 189 R N 1.193 121.595 120.500 -0.162 0.000 2.570 189 R HA 0.010 4.364 4.340 0.024 0.000 0.277 189 R C -0.597 175.624 176.300 -0.133 0.000 1.039 189 R CA 0.246 56.250 56.100 -0.159 0.000 1.065 189 R CB 0.553 30.752 30.300 -0.168 0.000 0.964 189 R HN 0.536 nan 8.270 nan 0.000 0.428 190 S N 2.093 117.689 115.700 -0.173 0.000 2.537 190 S HA -0.068 4.416 4.470 0.024 0.000 0.286 190 S C 1.515 175.782 174.600 -0.556 0.000 1.299 190 S CA 0.125 58.034 58.200 -0.485 0.000 1.067 190 S CB 1.269 63.912 63.200 -0.929 0.000 0.864 190 S HN 0.812 nan 8.310 nan 0.000 0.494 191 S N 3.145 118.597 115.700 -0.413 0.000 2.407 191 S HA -0.226 4.258 4.470 0.024 0.000 0.235 191 S C 1.362 175.903 174.600 -0.099 0.000 1.036 191 S CA 1.718 59.815 58.200 -0.172 0.000 1.013 191 S CB -0.723 62.465 63.200 -0.021 0.000 0.820 191 S HN 0.837 nan 8.310 nan 0.000 0.476 192 F N 1.354 121.357 119.950 0.088 0.000 2.754 192 F HA 0.512 5.052 4.527 0.021 0.000 0.297 192 F C 1.013 176.865 175.800 0.088 0.000 1.122 192 F CA -0.575 57.471 58.000 0.076 0.000 1.400 192 F CB -0.974 38.058 39.000 0.052 0.000 1.117 192 F HN 0.132 nan 8.300 nan 0.000 0.587 193 S N 1.693 117.323 115.700 -0.117 0.000 2.552 193 S HA 0.049 4.534 4.470 0.024 0.000 0.289 193 S C 0.176 174.892 174.600 0.193 0.000 1.304 193 S CA -0.366 57.899 58.200 0.108 0.000 1.063 193 S CB -0.372 62.864 63.200 0.059 0.000 0.848 193 S HN 0.516 nan 8.310 nan 0.000 0.499 194 N N 2.047 120.812 118.700 0.107 0.000 2.399 194 N HA 0.434 5.188 4.740 0.024 0.000 0.250 194 N C -0.685 174.882 175.510 0.095 0.000 1.272 194 N CA -0.139 52.898 53.050 -0.022 0.000 0.928 194 N CB 0.447 38.835 38.487 -0.165 0.000 1.158 194 N HN 0.720 nan 8.380 nan 0.000 0.463 195 Y N -1.894 118.458 120.300 0.087 0.000 2.965 195 Y HA 0.859 5.422 4.550 0.023 0.000 0.310 195 Y C 0.123 176.080 175.900 0.095 0.000 1.480 195 Y CA -0.996 57.176 58.100 0.121 0.000 1.094 195 Y CB 0.584 39.141 38.460 0.161 0.000 1.377 195 Y HN 0.684 nan 8.280 nan 0.000 0.514 196 G N -0.446 108.543 108.800 0.315 0.000 2.392 196 G HA2 0.202 4.176 3.960 0.024 0.000 0.677 196 G HA3 0.202 4.176 3.960 0.024 0.000 0.677 196 G C 0.160 175.133 174.900 0.123 0.000 1.334 196 G CA -0.246 44.958 45.100 0.173 0.000 0.961 196 G HN 1.461 nan 8.290 nan 0.000 0.616 197 S N -1.225 114.527 115.700 0.087 0.000 2.474 197 S HA -0.014 4.471 4.470 0.024 0.000 0.235 197 S C 2.220 176.846 174.600 0.044 0.000 0.997 197 S CA 1.946 60.180 58.200 0.057 0.000 0.949 197 S CB 0.334 63.560 63.200 0.044 0.000 0.766 197 S HN 1.703 nan 8.310 nan 0.000 0.517 198 V N 0.634 120.573 119.914 0.041 0.000 3.041 198 V HA 0.240 4.374 4.120 0.024 0.000 0.260 198 V C 0.627 176.732 176.094 0.018 0.000 1.105 198 V CA 0.422 62.742 62.300 0.032 0.000 1.125 198 V CB -0.574 31.272 31.823 0.038 0.000 0.730 198 V HN 0.400 nan 8.190 nan 0.000 0.479 199 L N 0.891 122.121 121.223 0.011 0.000 2.456 199 L HA 0.145 4.499 4.340 0.024 0.000 0.272 199 L C 1.310 178.174 176.870 -0.010 0.000 1.189 199 L CA 0.991 55.809 54.840 -0.036 0.000 0.846 199 L CB 0.377 42.384 42.059 -0.087 0.000 1.111 199 L HN 0.227 nan 8.230 nan 0.000 0.475 200 D N 1.880 122.262 120.400 -0.029 0.000 2.422 200 D HA 0.241 4.895 4.640 0.024 0.000 0.218 200 D C -0.013 176.303 176.300 0.026 0.000 1.047 200 D CA 0.624 54.630 54.000 0.009 0.000 0.885 200 D CB 1.246 42.056 40.800 0.016 0.000 1.035 200 D HN 0.277 nan 8.370 nan 0.000 0.502 201 I N -0.794 119.759 120.570 -0.028 0.000 2.897 201 I HA 0.262 4.447 4.170 0.024 0.000 0.299 201 I C -1.998 174.049 176.117 -0.117 0.000 1.527 201 I CA -0.653 60.668 61.300 0.035 0.000 0.979 201 I CB 1.943 39.978 38.000 0.058 0.000 1.360 201 I HN -0.357 nan 8.210 nan 0.000 0.495 202 F N 3.244 123.223 119.950 0.048 0.000 2.480 202 F HA 0.853 5.394 4.527 0.023 0.000 0.329 202 F C 0.753 176.573 175.800 0.032 0.000 1.091 202 F CA -0.157 57.869 58.000 0.044 0.000 0.972 202 F CB 2.098 41.120 39.000 0.037 0.000 1.150 202 F HN 0.474 nan 8.300 nan 0.000 0.467 203 G N 1.642 110.535 108.800 0.156 0.000 2.658 203 G HA2 0.663 4.637 3.960 0.024 0.000 0.292 203 G HA3 0.663 4.637 3.960 0.024 0.000 0.292 203 G C -3.239 171.644 174.900 -0.028 0.000 1.320 203 G CA -2.054 43.066 45.100 0.032 0.000 0.933 203 G HN 0.218 nan 8.290 nan 0.000 0.476 204 P HA 0.265 nan 4.420 nan 0.000 0.271 204 P C 0.482 177.674 177.300 -0.179 0.000 1.220 204 P CA 0.206 63.091 63.100 -0.358 0.000 0.768 204 P CB 1.506 32.529 31.700 -1.128 0.000 0.848 205 G N 1.485 110.389 108.800 0.173 0.000 3.738 205 G HA2 0.052 4.026 3.960 0.024 0.000 0.241 205 G HA3 0.052 4.026 3.960 0.024 0.000 0.241 205 G C -0.232 174.927 174.900 0.431 0.000 1.068 205 G CA 0.082 45.352 45.100 0.283 0.000 0.899 205 G HN 0.417 nan 8.290 nan 0.000 0.519 206 T N 1.544 116.406 114.554 0.514 0.000 2.767 206 T HA 0.478 4.842 4.350 0.024 0.000 0.284 206 T C 0.452 175.458 174.700 0.511 0.000 0.973 206 T CA 0.066 62.455 62.100 0.482 0.000 0.996 206 T CB 1.322 70.397 68.868 0.345 0.000 0.927 206 T HN 0.240 nan 8.240 nan 0.000 0.456 207 S N 2.511 118.420 115.700 0.349 0.000 3.625 207 S HA -0.110 4.374 4.470 0.024 0.000 0.426 207 S C 0.039 174.863 174.600 0.374 0.000 0.884 207 S CA -0.153 58.231 58.200 0.306 0.000 1.322 207 S CB -1.185 62.161 63.200 0.245 0.000 0.905 207 S HN 0.571 nan 8.310 nan 0.000 0.586 208 I N 2.145 122.874 120.570 0.265 0.000 2.304 208 I HA 0.324 4.508 4.170 0.024 0.000 0.291 208 I C 0.344 176.587 176.117 0.209 0.000 1.018 208 I CA -0.592 60.834 61.300 0.210 0.000 1.260 208 I CB 0.957 39.109 38.000 0.254 0.000 1.390 208 I HN 0.409 nan 8.210 nan 0.000 0.475 209 L N 6.594 127.868 121.223 0.084 0.000 2.349 209 L HA 0.514 4.868 4.340 0.024 0.000 0.275 209 L C 0.242 176.923 176.870 -0.314 0.000 1.115 209 L CA 1.084 55.901 54.840 -0.038 0.000 0.820 209 L CB 1.051 43.101 42.059 -0.015 0.000 1.135 209 L HN 0.759 nan 8.230 nan 0.000 0.445 210 S N 1.319 116.660 115.700 -0.598 0.000 2.694 210 S HA 0.525 5.009 4.470 0.024 0.000 0.273 210 S C -0.867 173.265 174.600 -0.781 0.000 1.180 210 S CA -0.099 57.521 58.200 -0.966 0.000 0.864 210 S CB 0.593 63.141 63.200 -1.087 0.000 1.198 210 S HN 0.944 nan 8.310 nan 0.000 0.499 211 T N 0.391 114.588 114.554 -0.595 0.000 2.898 211 T HA 0.466 4.830 4.350 0.024 0.000 0.301 211 T C -0.441 174.313 174.700 0.090 0.000 1.049 211 T CA -0.243 61.634 62.100 -0.371 0.000 1.095 211 T CB 0.475 68.910 68.868 -0.722 0.000 0.976 211 T HN 0.539 nan 8.240 nan 0.000 0.539 212 W N 2.704 123.983 121.300 -0.035 0.000 3.062 212 W HA 0.481 5.157 4.660 0.027 0.000 0.336 212 W C -0.332 176.285 176.519 0.164 0.000 1.224 212 W CA -1.688 55.712 57.345 0.092 0.000 1.159 212 W CB 1.669 31.179 29.460 0.084 0.000 1.454 212 W HN 0.963 nan 8.180 nan 0.000 0.569 213 I N 0.945 121.368 120.570 -0.244 0.000 2.993 213 I HA 0.429 4.613 4.170 0.024 0.000 0.286 213 I C 1.072 177.273 176.117 0.140 0.000 1.215 213 I CA 1.312 62.575 61.300 -0.062 0.000 1.393 213 I CB 0.152 38.030 38.000 -0.203 0.000 1.371 213 I HN 0.763 nan 8.210 nan 0.000 0.602 214 G N 2.635 111.492 108.800 0.096 0.000 2.147 214 G HA2 -0.039 3.935 3.960 0.024 0.000 0.244 214 G HA3 -0.039 3.935 3.960 0.024 0.000 0.244 214 G C 0.952 175.878 174.900 0.043 0.000 1.005 214 G CA 0.182 45.330 45.100 0.079 0.000 0.713 214 G HN 2.264 nan 8.290 nan 0.000 0.515 215 G N -1.442 107.357 108.800 -0.001 0.000 2.225 215 G HA2 0.074 4.048 3.960 0.024 0.000 0.267 215 G HA3 0.074 4.048 3.960 0.024 0.000 0.267 215 G C 0.891 175.748 174.900 -0.071 0.000 1.024 215 G CA 1.683 46.578 45.100 -0.342 0.000 0.784 215 G HN 2.394 nan 8.290 nan 0.000 0.507 216 S N -1.277 114.562 115.700 0.233 0.000 2.667 216 S HA 0.923 5.407 4.470 0.024 0.000 0.292 216 S C 0.183 174.969 174.600 0.310 0.000 1.108 216 S CA 0.521 58.865 58.200 0.241 0.000 0.992 216 S CB 2.167 65.483 63.200 0.193 0.000 1.269 216 S HN 1.617 nan 8.310 nan 0.000 0.528 217 T N -1.954 112.693 114.554 0.154 0.000 2.883 217 T HA 0.833 5.197 4.350 0.024 0.000 0.296 217 T C -0.931 173.749 174.700 -0.033 0.000 1.117 217 T CA -0.867 61.239 62.100 0.011 0.000 1.006 217 T CB 1.780 70.556 68.868 -0.153 0.000 1.191 217 T HN 0.907 nan 8.240 nan 0.000 0.508 218 R N -0.200 120.256 120.500 -0.073 0.000 2.664 218 R HA 0.588 4.942 4.340 0.024 0.000 0.260 218 R C -1.669 174.619 176.300 -0.019 0.000 1.062 218 R CA -0.333 55.669 56.100 -0.164 0.000 0.902 218 R CB 2.108 32.126 30.300 -0.471 0.000 1.258 218 R HN 0.912 nan 8.270 nan 0.000 0.465 219 S N 4.820 120.472 115.700 -0.079 0.000 2.438 219 S HA 0.706 5.190 4.470 0.024 0.000 0.316 219 S C -0.187 174.358 174.600 -0.092 0.000 1.084 219 S CA -0.630 57.577 58.200 0.011 0.000 1.107 219 S CB 0.072 63.292 63.200 0.032 0.000 0.981 219 S HN 0.472 nan 8.310 nan 0.000 0.466 220 I N 1.236 121.740 120.570 -0.111 0.000 3.239 220 I HA 0.814 4.998 4.170 0.024 0.000 0.314 220 I C -0.635 175.462 176.117 -0.033 0.000 1.126 220 I CA -0.983 60.214 61.300 -0.172 0.000 0.973 220 I CB 2.113 39.910 38.000 -0.338 0.000 1.252 220 I HN 0.441 nan 8.210 nan 0.000 0.463 221 S N 0.150 115.818 115.700 -0.053 0.000 2.568 221 S HA 0.981 5.465 4.470 0.024 0.000 0.293 221 S C -0.322 174.164 174.600 -0.190 0.000 1.089 221 S CA -0.354 57.850 58.200 0.007 0.000 0.945 221 S CB 1.774 65.027 63.200 0.088 0.000 1.077 221 S HN 1.359 nan 8.310 nan 0.000 0.485 222 G N 0.347 109.101 108.800 -0.077 0.000 2.352 222 G HA2 0.256 4.231 3.960 0.024 0.000 0.305 222 G HA3 0.256 4.231 3.960 0.024 0.000 0.305 222 G C 0.311 175.352 174.900 0.236 0.000 1.537 222 G CA -0.057 44.928 45.100 -0.190 0.000 0.959 222 G HN 0.800 nan 8.290 nan 0.000 0.668 223 T N -1.510 113.223 114.554 0.298 0.000 2.946 223 T HA -0.065 4.299 4.350 0.024 0.000 0.271 223 T C 2.287 177.073 174.700 0.143 0.000 1.104 223 T CA 2.321 64.556 62.100 0.226 0.000 1.114 223 T CB -0.187 68.773 68.868 0.153 0.000 0.867 223 T HN 0.610 nan 8.240 nan 0.000 0.513 224 S N 1.438 117.211 115.700 0.123 0.000 2.402 224 S HA 0.050 4.534 4.470 0.024 0.000 0.229 224 S C 1.771 176.451 174.600 0.132 0.000 1.021 224 S CA 1.163 59.431 58.200 0.113 0.000 0.974 224 S CB -0.361 62.917 63.200 0.130 0.000 0.800 224 S HN 0.366 nan 8.310 nan 0.000 0.484 225 M N 1.213 120.916 119.600 0.172 0.000 2.388 225 M HA 0.274 4.768 4.480 0.024 0.000 0.265 225 M C 2.195 178.666 176.300 0.286 0.000 1.088 225 M CA 0.740 56.176 55.300 0.226 0.000 1.134 225 M CB -0.789 31.961 32.600 0.249 0.000 1.384 225 M HN 0.321 nan 8.290 nan 0.000 0.447 226 A N -0.648 122.310 122.820 0.230 0.000 1.897 226 A HA -0.094 4.240 4.320 0.024 0.000 0.215 226 A C 2.245 179.940 177.584 0.185 0.000 1.181 226 A CA 1.975 54.129 52.037 0.196 0.000 0.620 226 A CB -1.197 17.876 19.000 0.121 0.000 0.821 226 A HN 0.418 nan 8.150 nan 0.000 0.443 227 T N 1.170 115.798 114.554 0.124 0.000 2.624 227 T HA -0.133 4.232 4.350 0.024 0.000 0.268 227 T C -0.266 174.479 174.700 0.076 0.000 1.041 227 T CA 2.057 64.207 62.100 0.082 0.000 1.159 227 T CB -1.331 67.573 68.868 0.060 0.000 0.863 227 T HN 0.464 nan 8.240 nan 0.000 0.434 228 P HA -0.098 nan 4.420 nan 0.000 0.220 228 P C 1.274 178.541 177.300 -0.054 0.000 1.148 228 P CA 1.259 64.348 63.100 -0.017 0.000 0.803 228 P CB -0.239 31.419 31.700 -0.069 0.000 0.782 229 H N -0.609 118.436 119.070 -0.042 0.000 2.353 229 H HA -0.048 4.520 4.556 0.022 0.000 0.300 229 H C 1.978 177.288 175.328 -0.029 0.000 1.090 229 H CA 1.251 57.255 56.048 -0.073 0.000 1.327 229 H CB -0.581 29.123 29.762 -0.097 0.000 1.383 229 H HN -0.014 nan 8.280 nan 0.000 0.508 230 V N 1.043 121.038 119.914 0.135 0.000 2.323 230 V HA -0.194 3.940 4.120 0.024 0.000 0.244 230 V C 2.853 178.996 176.094 0.082 0.000 1.041 230 V CA 1.374 63.735 62.300 0.101 0.000 1.025 230 V CB -0.927 30.947 31.823 0.086 0.000 0.656 230 V HN 0.437 nan 8.190 nan 0.000 0.451 231 A N 0.672 123.529 122.820 0.061 0.000 1.908 231 A HA -0.130 4.204 4.320 0.024 0.000 0.218 231 A C 2.418 180.032 177.584 0.050 0.000 1.181 231 A CA 2.116 54.185 52.037 0.054 0.000 0.627 231 A CB -1.309 17.715 19.000 0.040 0.000 0.818 231 A HN 0.524 nan 8.150 nan 0.000 0.445 232 G N -0.201 108.611 108.800 0.020 0.000 2.459 232 G HA2 -0.180 3.794 3.960 0.024 0.000 0.217 232 G HA3 -0.180 3.794 3.960 0.024 0.000 0.217 232 G C 1.501 176.446 174.900 0.075 0.000 1.183 232 G CA 1.232 46.338 45.100 0.009 0.000 0.776 232 G HN 0.533 nan 8.290 nan 0.000 0.552 233 L N 1.417 122.691 121.223 0.085 0.000 2.079 233 L HA 0.086 4.440 4.340 0.024 0.000 0.210 233 L C 3.049 180.052 176.870 0.223 0.000 1.081 233 L CA 2.160 57.095 54.840 0.158 0.000 0.752 233 L CB -0.673 41.469 42.059 0.139 0.000 0.896 233 L HN 0.251 nan 8.230 nan 0.000 0.433 234 A N -0.429 122.484 122.820 0.156 0.000 1.877 234 A HA -0.122 4.212 4.320 0.024 0.000 0.216 234 A C 2.481 180.136 177.584 0.117 0.000 1.186 234 A CA 1.931 54.048 52.037 0.134 0.000 0.620 234 A CB -1.289 17.773 19.000 0.103 0.000 0.822 234 A HN 0.574 nan 8.150 nan 0.000 0.443 235 A N -1.443 121.444 122.820 0.111 0.000 1.908 235 A HA -0.167 4.167 4.320 0.024 0.000 0.218 235 A C 2.153 179.806 177.584 0.115 0.000 1.181 235 A CA 1.835 53.927 52.037 0.091 0.000 0.627 235 A CB -0.876 18.167 19.000 0.071 0.000 0.818 235 A HN 0.824 nan 8.150 nan 0.000 0.445 236 Y N 0.472 120.792 120.300 0.032 0.000 2.145 236 Y HA -0.157 4.409 4.550 0.027 0.000 0.286 236 Y C 1.896 177.822 175.900 0.044 0.000 1.145 236 Y CA 1.998 60.126 58.100 0.045 0.000 1.148 236 Y CB -0.299 38.204 38.460 0.071 0.000 0.981 236 Y HN 0.210 nan 8.280 nan 0.000 0.507 237 L N -0.601 120.638 121.223 0.026 0.000 2.156 237 L HA -0.211 4.143 4.340 0.024 0.000 0.208 237 L C 2.501 179.285 176.870 -0.143 0.000 1.095 237 L CA 1.289 56.071 54.840 -0.096 0.000 0.770 237 L CB -0.482 41.605 42.059 0.046 0.000 0.914 237 L HN 0.319 nan 8.230 nan 0.000 0.439 238 M N -0.489 119.067 119.600 -0.072 0.000 2.117 238 M HA -0.179 4.315 4.480 0.024 0.000 0.262 238 M C 2.500 178.751 176.300 -0.082 0.000 1.065 238 M CA 2.324 57.582 55.300 -0.070 0.000 1.114 238 M CB -0.582 32.006 32.600 -0.020 0.000 1.361 238 M HN 0.404 nan 8.290 nan 0.000 0.408 239 T N -0.729 113.774 114.554 -0.085 0.000 2.951 239 T HA -0.040 4.324 4.350 0.024 0.000 0.268 239 T C 1.589 176.215 174.700 -0.122 0.000 1.073 239 T CA 0.822 62.872 62.100 -0.084 0.000 1.134 239 T CB -0.387 68.447 68.868 -0.055 0.000 0.884 239 T HN 0.375 nan 8.240 nan 0.000 0.479 240 L N 0.483 121.590 121.223 -0.192 0.000 2.478 240 L HA 0.265 4.619 4.340 0.024 0.000 0.223 240 L C 2.218 179.003 176.870 -0.142 0.000 1.140 240 L CA 0.668 55.392 54.840 -0.194 0.000 0.842 240 L CB -0.664 41.226 42.059 -0.282 0.000 0.953 240 L HN 0.645 nan 8.230 nan 0.000 0.452 241 G N -0.267 108.452 108.800 -0.136 0.000 2.148 241 G HA2 -0.285 3.689 3.960 0.024 0.000 0.254 241 G HA3 -0.285 3.689 3.960 0.024 0.000 0.254 241 G C 1.065 175.866 174.900 -0.164 0.000 0.981 241 G CA 0.404 45.431 45.100 -0.121 0.000 0.670 241 G HN 0.206 nan 8.290 nan 0.000 0.528 242 K N -0.533 119.725 120.400 -0.236 0.000 2.148 242 K HA 0.069 4.403 4.320 0.024 0.000 0.204 242 K C 1.239 177.506 176.600 -0.554 0.000 1.050 242 K CA 1.568 57.621 56.287 -0.390 0.000 0.942 242 K CB -0.076 32.125 32.500 -0.497 0.000 0.724 242 K HN 0.524 nan 8.250 nan 0.000 0.446 243 T N -0.416 113.888 114.554 -0.416 0.000 2.762 243 T HA 0.272 4.636 4.350 0.024 0.000 0.301 243 T C -1.197 173.413 174.700 -0.150 0.000 1.299 243 T CA -0.632 61.274 62.100 -0.323 0.000 1.005 243 T CB 1.774 70.395 68.868 -0.412 0.000 1.377 243 T HN 0.254 nan 8.240 nan 0.000 0.504 244 T N -0.516 113.988 114.554 -0.083 0.000 2.938 244 T HA 0.742 5.106 4.350 0.024 0.000 0.285 244 T C 1.619 176.313 174.700 -0.010 0.000 1.028 244 T CA -0.033 62.044 62.100 -0.039 0.000 1.005 244 T CB 1.032 69.885 68.868 -0.025 0.000 1.157 244 T HN 0.731 nan 8.240 nan 0.000 0.550 245 A N 0.532 123.353 122.820 0.002 0.000 1.940 245 A HA 0.188 4.522 4.320 0.024 0.000 0.219 245 A C 2.548 180.145 177.584 0.021 0.000 1.176 245 A CA 1.969 54.016 52.037 0.017 0.000 0.631 245 A CB -1.546 17.465 19.000 0.018 0.000 0.814 245 A HN 1.274 nan 8.150 nan 0.000 0.446 246 A N -0.237 122.591 122.820 0.015 0.000 1.969 246 A HA 0.020 4.354 4.320 0.024 0.000 0.218 246 A C 2.213 179.815 177.584 0.030 0.000 1.169 246 A CA 2.063 54.111 52.037 0.018 0.000 0.635 246 A CB -0.490 18.516 19.000 0.011 0.000 0.810 246 A HN 1.064 nan 8.150 nan 0.000 0.445 247 S N -1.859 113.862 115.700 0.035 0.000 2.603 247 S HA 0.541 5.025 4.470 0.024 0.000 0.232 247 S C 1.636 176.294 174.600 0.096 0.000 1.016 247 S CA 0.665 58.901 58.200 0.060 0.000 0.976 247 S CB 0.138 63.372 63.200 0.057 0.000 0.921 247 S HN 0.688 nan 8.310 nan 0.000 0.516 248 A N 1.425 124.292 122.820 0.079 0.000 1.873 248 A HA -0.148 4.186 4.320 0.024 0.000 0.218 248 A C 2.445 180.122 177.584 0.155 0.000 1.193 248 A CA 1.651 53.757 52.037 0.115 0.000 0.629 248 A CB -1.624 17.424 19.000 0.080 0.000 0.826 248 A HN 0.727 nan 8.150 nan 0.000 0.447 249 c N -0.814 117.851 118.600 0.108 0.000 2.401 249 c HA -0.155 4.429 4.570 0.024 0.000 0.276 249 c C 2.852 177.002 174.090 0.100 0.000 1.233 249 c CA 1.767 58.154 56.329 0.095 0.000 1.753 249 c CB -1.327 41.222 42.510 0.065 0.000 2.029 249 c HN 0.695 nan 8.230 nan 0.000 0.478 250 R N -1.692 118.870 120.500 0.104 0.000 2.090 250 R HA -0.118 4.237 4.340 0.024 0.000 0.228 250 R C 2.271 178.636 176.300 0.108 0.000 1.110 250 R CA 1.800 57.955 56.100 0.092 0.000 0.973 250 R CB -0.752 29.598 30.300 0.084 0.000 0.869 250 R HN 0.739 nan 8.270 nan 0.000 0.440 251 Y N 0.745 121.071 120.300 0.043 0.000 2.181 251 Y HA -0.161 4.403 4.550 0.023 0.000 0.288 251 Y C 1.728 177.664 175.900 0.059 0.000 1.146 251 Y CA 1.753 59.881 58.100 0.046 0.000 1.164 251 Y CB -0.060 38.424 38.460 0.040 0.000 0.982 251 Y HN 0.033 nan 8.280 nan 0.000 0.515 252 I N -0.147 120.500 120.570 0.128 0.000 2.226 252 I HA -0.314 3.870 4.170 0.024 0.000 0.245 252 I C 2.623 178.752 176.117 0.020 0.000 1.100 252 I CA 1.209 62.559 61.300 0.082 0.000 1.374 252 I CB -0.645 37.442 38.000 0.145 0.000 1.057 252 I HN 0.331 nan 8.210 nan 0.000 0.413 253 A N 0.261 123.098 122.820 0.029 0.000 1.898 253 A HA -0.204 4.130 4.320 0.024 0.000 0.216 253 A C 1.969 179.550 177.584 -0.005 0.000 1.181 253 A CA 1.752 53.808 52.037 0.031 0.000 0.620 253 A CB -0.495 18.530 19.000 0.042 0.000 0.819 253 A HN 0.308 nan 8.150 nan 0.000 0.442 254 D N -0.212 120.156 120.400 -0.054 0.000 2.117 254 D HA -0.108 4.546 4.640 0.024 0.000 0.197 254 D C 1.981 178.213 176.300 -0.113 0.000 0.987 254 D CA 2.084 56.033 54.000 -0.085 0.000 0.829 254 D CB -0.399 40.326 40.800 -0.125 0.000 0.961 254 D HN 0.603 nan 8.370 nan 0.000 0.460 255 T N -2.071 112.364 114.554 -0.199 0.000 3.122 255 T HA 0.516 4.881 4.350 0.024 0.000 0.250 255 T C 0.778 175.505 174.700 0.045 0.000 1.067 255 T CA -0.168 61.842 62.100 -0.151 0.000 0.966 255 T CB 0.239 68.878 68.868 -0.382 0.000 1.002 255 T HN 0.081 nan 8.240 nan 0.000 0.542 256 A N 1.709 124.567 122.820 0.064 0.000 2.366 256 A HA 0.419 4.753 4.320 0.024 0.000 0.250 256 A C 0.224 177.896 177.584 0.146 0.000 1.099 256 A CA -0.593 51.532 52.037 0.147 0.000 0.794 256 A CB -0.263 18.803 19.000 0.109 0.000 1.056 256 A HN 0.552 nan 8.150 nan 0.000 0.499 257 N N 0.648 119.418 118.700 0.117 0.000 2.420 257 N HA 0.206 4.960 4.740 0.024 0.000 0.262 257 N C -0.637 174.880 175.510 0.012 0.000 1.144 257 N CA 0.120 53.170 53.050 -0.000 0.000 0.952 257 N CB 0.510 38.941 38.487 -0.092 0.000 1.081 257 N HN 0.449 nan 8.380 nan 0.000 0.480 258 K N 1.475 121.876 120.400 0.001 0.000 2.159 258 K HA 0.330 4.664 4.320 0.024 0.000 0.266 258 K C 0.741 177.331 176.600 -0.016 0.000 0.975 258 K CA -0.695 55.593 56.287 0.002 0.000 0.865 258 K CB 1.679 34.184 32.500 0.008 0.000 1.087 258 K HN 0.721 nan 8.250 nan 0.000 0.446 259 G N 2.700 111.487 108.800 -0.023 0.000 2.168 259 G HA2 -0.247 3.727 3.960 0.024 0.000 0.257 259 G HA3 -0.247 3.727 3.960 0.024 0.000 0.257 259 G C 0.211 175.084 174.900 -0.045 0.000 0.997 259 G CA 0.409 45.489 45.100 -0.034 0.000 0.708 259 G HN 0.723 nan 8.290 nan 0.000 0.520 260 D N -0.291 120.078 120.400 -0.052 0.000 2.271 260 D HA 0.119 4.773 4.640 0.024 0.000 0.206 260 D C 1.819 178.075 176.300 -0.072 0.000 0.967 260 D CA 0.316 54.283 54.000 -0.055 0.000 0.867 260 D CB 0.207 40.977 40.800 -0.050 0.000 0.960 260 D HN 0.518 nan 8.370 nan 0.000 0.509 261 L N 1.041 122.197 121.223 -0.111 0.000 2.418 261 L HA 0.220 4.574 4.340 0.024 0.000 0.265 261 L C 0.888 177.670 176.870 -0.146 0.000 1.143 261 L CA -0.354 54.389 54.840 -0.163 0.000 0.809 261 L CB 1.036 42.906 42.059 -0.314 0.000 1.124 261 L HN -0.081 nan 8.230 nan 0.000 0.456 262 S N 0.163 115.778 115.700 -0.141 0.000 2.648 262 S HA 0.413 4.898 4.470 0.024 0.000 0.305 262 S C 0.224 174.740 174.600 -0.139 0.000 1.094 262 S CA -0.646 57.485 58.200 -0.115 0.000 0.983 262 S CB 1.746 64.899 63.200 -0.080 0.000 1.101 262 S HN 0.736 nan 8.310 nan 0.000 0.514 263 N N -0.580 118.051 118.700 -0.114 0.000 2.782 263 N HA -0.118 4.636 4.740 0.024 0.000 0.251 263 N C -0.982 174.435 175.510 -0.155 0.000 1.101 263 N CA 0.527 53.504 53.050 -0.122 0.000 0.764 263 N CB -1.343 37.075 38.487 -0.116 0.000 1.122 263 N HN 0.683 nan 8.380 nan 0.000 0.561 264 I N 1.971 122.448 120.570 -0.155 0.000 2.301 264 I HA 0.309 4.493 4.170 0.024 0.000 0.292 264 I C -1.522 174.537 176.117 -0.096 0.000 1.046 264 I CA -1.619 59.589 61.300 -0.153 0.000 1.282 264 I CB 0.346 38.237 38.000 -0.180 0.000 1.409 264 I HN -0.018 nan 8.210 nan 0.000 0.484 265 P HA 0.129 nan 4.420 nan 0.000 0.272 265 P C -0.313 177.007 177.300 0.034 0.000 1.223 265 P CA -0.403 62.646 63.100 -0.085 0.000 0.784 265 P CB 0.485 32.029 31.700 -0.260 0.000 0.923 266 F N 1.541 121.473 119.950 -0.029 0.000 2.612 266 F HA 0.281 4.822 4.527 0.023 0.000 0.389 266 F C 1.587 177.413 175.800 0.043 0.000 1.055 266 F CA 2.225 60.228 58.000 0.006 0.000 1.232 266 F CB -0.178 38.824 39.000 0.003 0.000 1.044 266 F HN 0.695 nan 8.300 nan 0.000 0.560 267 G N 2.798 111.341 108.800 -0.428 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 0.183 175.045 174.900 -0.063 0.000 0.994 267 G CA -0.036 44.946 45.100 -0.197 0.000 0.637 267 G HN 0.803 nan 8.290 nan 0.000 0.505 268 T N 2.009 116.552 114.554 -0.018 0.000 2.829 268 T HA 0.592 4.956 4.350 0.024 0.000 0.282 268 T C 0.743 175.478 174.700 0.059 0.000 0.990 268 T CA 0.126 62.282 62.100 0.094 0.000 1.028 268 T CB 2.221 71.222 68.868 0.222 0.000 0.951 268 T HN 1.378 nan 8.240 nan 0.000 0.460 269 V N 1.964 121.948 119.914 0.116 0.000 2.872 269 V HA 0.240 4.375 4.120 0.024 0.000 0.307 269 V C 0.347 176.517 176.094 0.128 0.000 1.072 269 V CA -0.470 61.889 62.300 0.099 0.000 1.148 269 V CB 0.132 32.026 31.823 0.119 0.000 0.954 269 V HN 0.971 nan 8.190 nan 0.000 0.490 270 N N 3.509 122.233 118.700 0.041 0.000 2.976 270 N HA 0.615 5.369 4.740 0.024 0.000 0.255 270 N C -1.182 174.342 175.510 0.025 0.000 1.312 270 N CA -0.529 52.511 53.050 -0.018 0.000 0.897 270 N CB 0.191 38.640 38.487 -0.064 0.000 1.184 270 N HN 0.790 nan 8.380 nan 0.000 0.497 271 L N 2.005 123.296 121.223 0.113 0.000 2.431 271 L HA 0.570 4.925 4.340 0.024 0.000 0.266 271 L C -1.297 175.691 176.870 0.196 0.000 0.978 271 L CA -1.031 53.887 54.840 0.129 0.000 0.822 271 L CB 2.044 44.178 42.059 0.125 0.000 1.310 271 L HN 0.222 nan 8.230 nan 0.000 0.409 272 L N 2.744 124.051 121.223 0.140 0.000 2.356 272 L HA 0.816 5.171 4.340 0.024 0.000 0.277 272 L C 0.214 177.181 176.870 0.162 0.000 0.996 272 L CA -0.253 54.680 54.840 0.155 0.000 0.822 272 L CB 1.697 43.811 42.059 0.092 0.000 1.256 272 L HN 0.730 nan 8.230 nan 0.000 0.413 273 A N 4.108 127.025 122.820 0.161 0.000 2.587 273 A HA 0.259 4.593 4.320 0.024 0.000 0.235 273 A C -1.166 176.569 177.584 0.251 0.000 1.044 273 A CA 0.703 52.842 52.037 0.170 0.000 0.754 273 A CB -0.413 18.663 19.000 0.127 0.000 0.968 273 A HN 0.809 nan 8.150 nan 0.000 0.509 274 Y N 1.886 122.242 120.300 0.093 0.000 2.442 274 Y HA 0.313 4.877 4.550 0.023 0.000 0.330 274 Y C 0.562 176.554 175.900 0.154 0.000 1.100 274 Y CA -0.965 57.201 58.100 0.110 0.000 1.034 274 Y CB 1.141 39.654 38.460 0.088 0.000 1.285 274 Y HN 0.829 nan 8.280 nan 0.000 0.440 275 N N 2.811 121.399 118.700 -0.186 0.000 2.422 275 N HA -0.064 4.690 4.740 0.024 0.000 0.181 275 N C -0.365 174.991 175.510 -0.255 0.000 1.080 275 N CA 0.571 53.571 53.050 -0.083 0.000 0.893 275 N CB -0.051 38.494 38.487 0.097 0.000 0.973 275 N HN 0.739 nan 8.380 nan 0.000 0.456 276 N N -0.144 117.928 118.700 -1.047 0.000 2.735 276 N HA -0.258 4.497 4.740 0.024 0.000 0.248 276 N C -1.234 174.208 175.510 -0.114 0.000 1.083 276 N CA 0.474 53.116 53.050 -0.680 0.000 0.703 276 N CB -1.323 36.971 38.487 -0.320 0.000 1.005 276 N HN 0.529 nan 8.380 nan 0.000 0.550 277 Y N 1.044 121.294 120.300 -0.082 0.000 2.442 277 Y HA 0.321 4.885 4.550 0.024 0.000 0.330 277 Y C 0.439 176.350 175.900 0.018 0.000 1.129 277 Y CA 0.683 58.810 58.100 0.047 0.000 1.365 277 Y CB 0.540 39.076 38.460 0.127 0.000 1.233 277 Y HN 0.237 nan 8.280 nan 0.000 0.529 278 Q N 5.206 124.527 119.800 -0.798 0.000 2.294 278 Q HA 0.764 5.119 4.340 0.024 0.000 0.264 278 Q C -0.401 175.105 176.000 -0.822 0.000 0.992 278 Q CA -0.468 54.966 55.803 -0.614 0.000 0.747 278 Q CB 0.911 nan 28.738 nan 0.000 1.262 278 Q HN 1.223 nan 8.270 nan 0.000 0.452 279 A N 0.000 122.427 122.820 -0.656 0.000 2.254 279 A HA 0.000 4.334 4.320 0.024 0.000 0.244 279 A CA 0.000 51.830 52.037 -0.345 0.000 0.836 279 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486