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 3de0_1_X 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 0.000 177.363 177.584 -0.368 0.000 1.274 1 A CA 0.000 51.764 52.037 -0.456 0.000 0.836 1 A CB 0.000 18.411 19.000 -0.982 0.000 0.831 2 A N 0.902 123.613 122.820 -0.181 0.000 2.381 2 A HA 0.751 5.089 4.320 0.029 0.000 0.299 2 A C -0.713 176.847 177.584 -0.039 0.000 1.049 2 A CA -0.248 51.763 52.037 -0.042 0.000 0.715 2 A CB 1.375 20.470 19.000 0.158 0.000 1.222 2 A HN 1.028 nan 8.150 nan 0.000 0.428 3 Q N 2.446 122.234 119.800 -0.021 0.000 2.368 3 Q HA 0.462 4.819 4.340 0.029 0.000 0.263 3 Q C -0.129 175.863 176.000 -0.013 0.000 1.009 3 Q CA -0.421 55.409 55.803 0.044 0.000 0.818 3 Q CB 0.964 29.799 28.738 0.162 0.000 1.239 3 Q HN 0.853 nan 8.270 nan 0.000 0.464 4 T N 1.144 115.691 114.554 -0.012 0.000 2.868 4 T HA 0.190 4.557 4.350 0.029 0.000 0.292 4 T C 0.484 175.181 174.700 -0.004 0.000 1.028 4 T CA -0.441 61.652 62.100 -0.013 0.000 1.059 4 T CB 0.433 69.305 68.868 0.007 0.000 0.991 4 T HN 0.807 nan 8.240 nan 0.000 0.531 5 N N -0.120 118.584 118.700 0.006 0.000 2.714 5 N HA -0.168 4.590 4.740 0.029 0.000 0.252 5 N C 0.168 175.685 175.510 0.011 0.000 1.014 5 N CA 0.813 53.874 53.050 0.018 0.000 0.735 5 N CB -1.545 36.954 38.487 0.020 0.000 0.924 5 N HN 1.085 nan 8.380 nan 0.000 0.540 6 A N 0.285 123.110 122.820 0.008 0.000 2.313 6 A HA 0.543 4.881 4.320 0.029 0.000 0.261 6 A C -1.759 175.833 177.584 0.014 0.000 1.090 6 A CA -0.926 51.105 52.037 -0.010 0.000 0.807 6 A CB 0.153 19.156 19.000 0.005 0.000 1.055 6 A HN 0.009 nan 8.150 nan 0.000 0.492 7 P HA -0.081 nan 4.420 nan 0.000 0.265 7 P C 0.984 178.270 177.300 -0.024 0.000 1.187 7 P CA -0.031 63.078 63.100 0.015 0.000 0.766 7 P CB 0.267 31.954 31.700 -0.023 0.000 0.820 8 W N 3.034 124.330 121.300 -0.007 0.000 2.350 8 W HA -0.136 4.539 4.660 0.026 0.000 0.289 8 W C 1.302 177.792 176.519 -0.049 0.000 1.215 8 W CA 1.315 58.637 57.345 -0.037 0.000 1.236 8 W CB -1.937 27.484 29.460 -0.065 0.000 1.130 8 W HN 0.403 nan 8.180 nan 0.000 0.541 9 G N 2.339 110.533 108.800 -1.011 0.000 2.440 9 G HA2 -0.240 3.737 3.960 0.029 0.000 0.218 9 G HA3 -0.240 3.737 3.960 0.029 0.000 0.218 9 G C 1.817 176.459 174.900 -0.430 0.000 1.154 9 G CA 1.612 46.076 45.100 -1.060 0.000 0.767 9 G HN 0.302 nan 8.290 nan 0.000 0.552 10 L N 0.514 121.532 121.223 -0.341 0.000 2.027 10 L HA -0.039 4.318 4.340 0.029 0.000 0.206 10 L C 3.454 180.150 176.870 -0.290 0.000 1.074 10 L CA 1.068 55.570 54.840 -0.563 0.000 0.745 10 L CB -0.646 40.947 42.059 -0.777 0.000 0.898 10 L HN 0.319 nan 8.230 nan 0.000 0.433 11 A N 0.296 123.072 122.820 -0.072 0.000 1.908 11 A HA -0.281 4.057 4.320 0.029 0.000 0.218 11 A C 2.356 180.034 177.584 0.156 0.000 1.181 11 A CA 2.066 54.163 52.037 0.100 0.000 0.627 11 A CB -0.532 18.529 19.000 0.102 0.000 0.818 11 A HN 0.279 nan 8.150 nan 0.000 0.445 12 R N 0.021 120.591 120.500 0.116 0.000 2.081 12 R HA 0.025 4.382 4.340 0.029 0.000 0.235 12 R C 1.781 178.176 176.300 0.158 0.000 1.131 12 R CA 1.463 57.657 56.100 0.157 0.000 0.960 12 R CB -0.559 29.867 30.300 0.210 0.000 0.856 12 R HN 0.529 nan 8.270 nan 0.000 0.436 13 I N 0.546 121.179 120.570 0.106 0.000 2.700 13 I HA -0.166 4.021 4.170 0.029 0.000 0.261 13 I C 0.851 177.194 176.117 0.377 0.000 1.219 13 I CA 1.617 63.027 61.300 0.183 0.000 1.463 13 I CB -0.321 37.715 38.000 0.060 0.000 1.092 13 I HN 0.285 nan 8.210 nan 0.000 0.452 14 S N -1.910 114.044 115.700 0.423 0.000 2.601 14 S HA 0.196 4.684 4.470 0.029 0.000 0.244 14 S C 0.404 175.370 174.600 0.609 0.000 1.001 14 S CA -0.552 57.974 58.200 0.544 0.000 0.984 14 S CB 0.351 63.883 63.200 0.555 0.000 0.842 14 S HN 0.170 nan 8.310 nan 0.000 0.474 15 S N 1.104 117.077 115.700 0.455 0.000 2.542 15 S HA 0.508 4.996 4.470 0.029 0.000 0.293 15 S C 0.951 175.481 174.600 -0.117 0.000 1.089 15 S CA -0.123 58.225 58.200 0.247 0.000 0.961 15 S CB 1.602 64.923 63.200 0.203 0.000 1.062 15 S HN 0.423 nan 8.310 nan 0.000 0.483 16 T N 0.219 114.677 114.554 -0.160 0.000 3.113 16 T HA 0.212 4.579 4.350 0.029 0.000 0.256 16 T C 0.594 175.214 174.700 -0.134 0.000 1.131 16 T CA 0.469 62.400 62.100 -0.281 0.000 1.074 16 T CB -0.474 68.303 68.868 -0.151 0.000 0.944 16 T HN 0.737 nan 8.240 nan 0.000 0.516 17 S N 0.650 116.322 115.700 -0.047 0.000 2.541 17 S HA 0.676 5.163 4.470 0.029 0.000 0.271 17 S C -3.357 171.253 174.600 0.016 0.000 1.133 17 S CA -1.665 56.526 58.200 -0.016 0.000 0.876 17 S CB 2.325 65.525 63.200 -0.000 0.000 1.105 17 S HN 0.024 nan 8.310 nan 0.000 0.470 18 P HA 0.450 nan 4.420 nan 0.000 0.274 18 P C 0.877 178.179 177.300 0.004 0.000 1.256 18 P CA 0.738 63.838 63.100 0.000 0.000 0.795 18 P CB 0.116 31.791 31.700 -0.041 0.000 1.038 19 G N -1.118 107.669 108.800 -0.022 0.000 2.131 19 G HA2 -0.149 3.828 3.960 0.029 0.000 0.223 19 G HA3 -0.149 3.828 3.960 0.029 0.000 0.223 19 G C 0.177 175.096 174.900 0.032 0.000 0.990 19 G CA 0.293 45.383 45.100 -0.017 0.000 0.671 19 G HN 0.936 nan 8.290 nan 0.000 0.521 20 T N -2.508 112.086 114.554 0.067 0.000 2.950 20 T HA 0.762 5.130 4.350 0.029 0.000 0.288 20 T C 0.992 175.749 174.700 0.095 0.000 1.035 20 T CA 0.538 62.694 62.100 0.093 0.000 1.028 20 T CB 1.976 70.926 68.868 0.137 0.000 1.109 20 T HN 1.121 nan 8.240 nan 0.000 0.514 21 S N -0.983 114.764 115.700 0.079 0.000 2.780 21 S HA 0.278 4.765 4.470 0.029 0.000 0.248 21 S C 0.197 174.807 174.600 0.017 0.000 1.036 21 S CA -0.535 57.703 58.200 0.064 0.000 1.061 21 S CB -0.043 63.193 63.200 0.060 0.000 1.037 21 S HN 0.771 nan 8.310 nan 0.000 0.584 22 T N 2.855 117.382 114.554 -0.044 0.000 2.794 22 T HA 0.433 4.801 4.350 0.029 0.000 0.280 22 T C -1.426 173.056 174.700 -0.364 0.000 0.987 22 T CA -0.285 61.675 62.100 -0.234 0.000 0.993 22 T CB 0.878 69.521 68.868 -0.374 0.000 0.939 22 T HN 0.316 nan 8.240 nan 0.000 0.449 23 Y N 3.795 123.866 120.300 -0.383 0.000 2.341 23 Y HA 0.464 5.030 4.550 0.027 0.000 0.340 23 Y C -1.397 174.361 175.900 -0.236 0.000 0.997 23 Y CA -2.052 55.906 58.100 -0.238 0.000 1.149 23 Y CB 0.173 38.582 38.460 -0.084 0.000 1.171 23 Y HN 0.578 nan 8.280 nan 0.000 0.494 24 Y N 7.384 127.689 120.300 0.009 0.000 2.352 24 Y HA 0.511 5.079 4.550 0.031 0.000 0.339 24 Y C -0.985 174.715 175.900 -0.332 0.000 0.992 24 Y CA -0.918 57.143 58.100 -0.065 0.000 1.100 24 Y CB 1.064 39.665 38.460 0.235 0.000 1.192 24 Y HN 0.547 nan 8.280 nan 0.000 0.458 25 Y N -0.774 119.123 120.300 -0.670 0.000 2.592 25 Y HA 0.352 4.918 4.550 0.026 0.000 0.334 25 Y C -1.205 174.037 175.900 -1.096 0.000 1.136 25 Y CA -1.855 55.621 58.100 -1.040 0.000 1.042 25 Y CB 0.912 38.813 38.460 -0.932 0.000 1.325 25 Y HN 0.562 nan 8.280 nan 0.000 0.457 26 D N 2.861 122.792 120.400 -0.781 0.000 2.455 26 D HA -0.022 4.635 4.640 0.029 0.000 0.241 26 D C 0.732 177.005 176.300 -0.045 0.000 1.138 26 D CA 0.290 54.089 54.000 -0.336 0.000 0.877 26 D CB 1.164 41.903 40.800 -0.102 0.000 1.187 26 D HN 0.843 nan 8.370 nan 0.000 0.451 27 E N 1.958 122.103 120.200 -0.092 0.000 2.333 27 E HA -0.167 4.201 4.350 0.029 0.000 0.198 27 E C 1.777 178.421 176.600 0.073 0.000 1.007 27 E CA 0.498 56.894 56.400 -0.006 0.000 0.845 27 E CB -0.376 29.299 29.700 -0.041 0.000 0.766 27 E HN 0.509 nan 8.360 nan 0.000 0.507 28 S N 1.833 117.551 115.700 0.030 0.000 2.387 28 S HA -0.082 4.406 4.470 0.029 0.000 0.230 28 S C 1.692 176.322 174.600 0.050 0.000 1.035 28 S CA 1.210 59.414 58.200 0.007 0.000 1.014 28 S CB -0.563 62.599 63.200 -0.063 0.000 0.836 28 S HN 0.548 nan 8.310 nan 0.000 0.466 29 A N 0.490 123.400 122.820 0.149 0.000 2.783 29 A HA 0.113 4.450 4.320 0.029 0.000 0.292 29 A C 1.627 179.281 177.584 0.117 0.000 1.495 29 A CA 1.114 53.277 52.037 0.210 0.000 0.787 29 A CB -2.355 16.744 19.000 0.164 0.000 1.017 29 A HN 2.370 nan 8.150 nan 0.000 0.516 30 G N -2.205 106.640 108.800 0.075 0.000 2.143 30 G HA2 -0.249 3.728 3.960 0.029 0.000 0.248 30 G HA3 -0.249 3.728 3.960 0.029 0.000 0.248 30 G C 0.044 174.942 174.900 -0.003 0.000 0.991 30 G CA 1.261 46.381 45.100 0.034 0.000 0.689 30 G HN 1.833 nan 8.290 nan 0.000 0.522 31 Q N -0.450 119.346 119.800 -0.006 0.000 2.330 31 Q HA 0.431 4.788 4.340 0.029 0.000 0.279 31 Q C 1.598 177.586 176.000 -0.020 0.000 1.024 31 Q CA 1.659 57.453 55.803 -0.014 0.000 0.900 31 Q CB 0.143 28.875 28.738 -0.008 0.000 1.221 31 Q HN 1.645 nan 8.270 nan 0.000 0.396 32 G N 2.144 110.933 108.800 -0.018 0.000 2.176 32 G HA2 -0.286 3.691 3.960 0.029 0.000 0.253 32 G HA3 -0.286 3.691 3.960 0.029 0.000 0.253 32 G C -0.013 174.885 174.900 -0.004 0.000 0.979 32 G CA 0.331 45.425 45.100 -0.010 0.000 0.641 32 G HN 0.933 nan 8.290 nan 0.000 0.530 33 S N -1.339 114.354 115.700 -0.012 0.000 2.722 33 S HA 0.819 5.306 4.470 0.029 0.000 0.292 33 S C -0.015 174.578 174.600 -0.012 0.000 1.135 33 S CA -0.214 57.986 58.200 0.001 0.000 1.003 33 S CB 2.684 65.883 63.200 -0.000 0.000 1.067 33 S HN 0.943 nan 8.310 nan 0.000 0.546 34 c N 0.955 119.568 118.600 0.022 0.000 2.626 34 c HA 0.806 5.394 4.570 0.029 0.000 0.310 34 c C -0.710 173.386 174.090 0.010 0.000 1.191 34 c CA -0.605 55.713 56.329 -0.018 0.000 1.517 34 c CB 1.222 43.855 42.510 0.205 0.000 2.102 34 c HN 0.764 nan 8.230 nan 0.000 0.479 35 V N 2.418 122.265 119.914 -0.112 0.000 2.483 35 V HA 0.370 4.508 4.120 0.029 0.000 0.297 35 V C -1.223 174.859 176.094 -0.019 0.000 1.027 35 V CA -0.557 61.743 62.300 0.001 0.000 0.855 35 V CB 1.169 32.978 31.823 -0.024 0.000 0.995 35 V HN 0.794 nan 8.190 nan 0.000 0.424 36 Y N 3.095 123.468 120.300 0.122 0.000 2.316 36 Y HA 0.515 5.082 4.550 0.029 0.000 0.331 36 Y C 0.294 176.244 175.900 0.084 0.000 1.083 36 Y CA -0.433 57.761 58.100 0.157 0.000 1.206 36 Y CB 1.669 40.235 38.460 0.177 0.000 1.195 36 Y HN 0.379 nan 8.280 nan 0.000 0.497 37 V N 6.226 126.253 119.914 0.189 0.000 2.334 37 V HA 0.316 4.454 4.120 0.029 0.000 0.281 37 V C -0.167 176.017 176.094 0.150 0.000 1.016 37 V CA -0.785 61.584 62.300 0.115 0.000 0.832 37 V CB 0.761 32.595 31.823 0.017 0.000 0.999 37 V HN 0.576 nan 8.190 nan 0.000 0.439 38 I N 5.158 125.822 120.570 0.156 0.000 2.306 38 I HA 0.533 4.721 4.170 0.029 0.000 0.288 38 I C 0.091 176.289 176.117 0.136 0.000 1.036 38 I CA 0.381 61.777 61.300 0.159 0.000 1.221 38 I CB 0.688 38.779 38.000 0.152 0.000 1.385 38 I HN 0.670 nan 8.210 nan 0.000 0.472 39 D N 2.458 122.936 120.400 0.131 0.000 4.142 39 D HA 0.021 4.678 4.640 0.029 0.000 0.356 39 D C 0.703 177.059 176.300 0.093 0.000 1.601 39 D CA 0.055 54.132 54.000 0.128 0.000 0.970 39 D CB 1.117 42.004 40.800 0.145 0.000 1.490 39 D HN 0.387 nan 8.370 nan 0.000 0.621 40 T N -0.780 113.814 114.554 0.067 0.000 3.148 40 T HA 0.488 4.856 4.350 0.029 0.000 0.253 40 T C 1.022 175.711 174.700 -0.019 0.000 1.134 40 T CA 1.154 63.249 62.100 -0.008 0.000 1.051 40 T CB 0.013 68.856 68.868 -0.042 0.000 0.959 40 T HN 0.861 nan 8.240 nan 0.000 0.525 41 G N 0.783 109.587 108.800 0.006 0.000 2.422 41 G HA2 0.129 4.107 3.960 0.029 0.000 0.607 41 G HA3 0.129 4.107 3.960 0.029 0.000 0.607 41 G C -1.360 173.510 174.900 -0.049 0.000 1.270 41 G CA -0.657 44.435 45.100 -0.013 0.000 0.992 41 G HN 0.563 nan 8.290 nan 0.000 0.499 42 I N -0.039 120.486 120.570 -0.074 0.000 2.534 42 I HA 0.344 4.531 4.170 0.029 0.000 0.288 42 I C 0.099 176.175 176.117 -0.068 0.000 1.077 42 I CA -0.629 60.598 61.300 -0.121 0.000 1.051 42 I CB 2.284 40.116 38.000 -0.280 0.000 1.234 42 I HN 0.690 nan 8.210 nan 0.000 0.425 43 E N 4.922 125.139 120.200 0.027 0.000 1.795 43 E HA 0.206 4.573 4.350 0.029 0.000 0.261 43 E C 1.057 177.769 176.600 0.186 0.000 1.238 43 E CA -0.033 56.428 56.400 0.102 0.000 1.001 43 E CB 0.745 30.538 29.700 0.155 0.000 1.065 43 E HN 0.798 nan 8.360 nan 0.000 0.418 44 A N 3.037 125.884 122.820 0.045 0.000 2.024 44 A HA -0.193 4.145 4.320 0.029 0.000 0.220 44 A C 2.105 179.801 177.584 0.187 0.000 1.164 44 A CA 1.648 53.703 52.037 0.031 0.000 0.643 44 A CB -0.331 18.644 19.000 -0.041 0.000 0.806 44 A HN 0.641 nan 8.150 nan 0.000 0.451 45 S N -1.258 114.539 115.700 0.162 0.000 2.561 45 S HA -0.050 4.438 4.470 0.029 0.000 0.225 45 S C 0.653 175.357 174.600 0.174 0.000 0.977 45 S CA 0.126 58.407 58.200 0.134 0.000 0.926 45 S CB -0.792 62.448 63.200 0.068 0.000 0.769 45 S HN 0.697 nan 8.310 nan 0.000 0.533 46 H N 3.244 122.419 119.070 0.175 0.000 3.070 46 H HA 0.118 4.691 4.556 0.028 0.000 0.313 46 H C -1.678 173.655 175.328 0.008 0.000 0.997 46 H CA -1.118 54.973 56.048 0.071 0.000 1.438 46 H CB 0.740 30.504 29.762 0.004 0.000 1.455 46 H HN 0.060 nan 8.280 nan 0.000 0.575 47 P HA -0.205 nan 4.420 nan 0.000 0.218 47 P C 0.965 178.324 177.300 0.098 0.000 1.146 47 P CA 1.157 64.325 63.100 0.113 0.000 0.813 47 P CB 0.274 32.007 31.700 0.055 0.000 0.778 48 E N -2.028 118.239 120.200 0.112 0.000 2.409 48 E HA -0.066 4.301 4.350 0.029 0.000 0.198 48 E C 1.149 177.544 176.600 -0.343 0.000 1.024 48 E CA 0.843 57.100 56.400 -0.239 0.000 0.861 48 E CB -0.297 29.072 29.700 -0.551 0.000 0.788 48 E HN 0.371 nan 8.360 nan 0.000 0.521 49 F N 0.327 120.285 119.950 0.013 0.000 2.717 49 F HA 0.143 4.689 4.527 0.031 0.000 0.295 49 F C 0.882 176.665 175.800 -0.028 0.000 1.117 49 F CA 0.042 58.020 58.000 -0.035 0.000 1.361 49 F CB 0.277 39.254 39.000 -0.039 0.000 1.112 49 F HN -0.095 nan 8.300 nan 0.000 0.594 50 E N -0.555 119.731 120.200 0.143 0.000 2.971 50 E HA -0.264 4.103 4.350 0.029 0.000 0.278 50 E C 1.456 178.096 176.600 0.066 0.000 1.009 50 E CA 0.333 56.778 56.400 0.075 0.000 0.862 50 E CB -1.810 27.915 29.700 0.042 0.000 1.436 50 E HN 0.588 nan 8.360 nan 0.000 0.434 51 G N -0.034 108.818 108.800 0.086 0.000 2.176 51 G HA2 -0.392 3.586 3.960 0.029 0.000 0.253 51 G HA3 -0.392 3.586 3.960 0.029 0.000 0.253 51 G C 0.678 175.584 174.900 0.010 0.000 0.979 51 G CA 0.526 45.653 45.100 0.046 0.000 0.641 51 G HN 0.341 nan 8.290 nan 0.000 0.530 52 R N 0.278 120.784 120.500 0.009 0.000 2.317 52 R HA 0.539 4.897 4.340 0.029 0.000 0.208 52 R C 1.230 177.422 176.300 -0.180 0.000 0.914 52 R CA 0.722 56.780 56.100 -0.071 0.000 1.060 52 R CB 0.408 30.673 30.300 -0.058 0.000 1.015 52 R HN 0.560 nan 8.270 nan 0.000 0.498 53 A N 1.004 123.722 122.820 -0.169 0.000 2.325 53 A HA 0.507 4.844 4.320 0.029 0.000 0.333 53 A C -0.788 176.679 177.584 -0.194 0.000 1.155 53 A CA -0.369 51.468 52.037 -0.333 0.000 0.814 53 A CB 1.369 19.966 19.000 -0.672 0.000 1.206 53 A HN 0.122 nan 8.150 nan 0.000 0.482 54 Q N 1.064 120.765 119.800 -0.166 0.000 2.320 54 Q HA 0.363 4.720 4.340 0.029 0.000 0.272 54 Q C -1.442 174.567 176.000 0.015 0.000 1.023 54 Q CA -0.794 54.996 55.803 -0.021 0.000 0.855 54 Q CB 1.855 30.655 28.738 0.103 0.000 1.367 54 Q HN 0.744 nan 8.270 nan 0.000 0.406 55 M N 3.140 122.744 119.600 0.007 0.000 2.188 55 M HA 0.098 4.595 4.480 0.029 0.000 0.354 55 M C 0.781 177.111 176.300 0.050 0.000 1.342 55 M CA 0.265 55.576 55.300 0.019 0.000 1.117 55 M CB 0.840 33.433 32.600 -0.011 0.000 1.670 55 M HN 0.686 nan 8.290 nan 0.000 0.466 56 V N 0.582 120.546 119.914 0.082 0.000 3.635 56 V HA 0.398 4.536 4.120 0.029 0.000 0.266 56 V C 0.256 176.330 176.094 -0.033 0.000 1.316 56 V CA 0.320 62.677 62.300 0.095 0.000 1.060 56 V CB 0.138 32.083 31.823 0.203 0.000 0.820 56 V HN 0.797 nan 8.190 nan 0.000 0.447 57 K N -0.103 120.199 120.400 -0.164 0.000 2.572 57 K HA 0.656 4.994 4.320 0.029 0.000 0.263 57 K C -1.013 175.367 176.600 -0.367 0.000 0.932 57 K CA 0.434 56.435 56.287 -0.476 0.000 0.838 57 K CB 2.128 33.962 32.500 -1.110 0.000 1.366 57 K HN 0.248 nan 8.250 nan 0.000 0.425 58 T N 2.049 116.320 114.554 -0.472 0.000 2.883 58 T HA 0.519 4.886 4.350 0.029 0.000 0.301 58 T C -1.008 173.306 174.700 -0.644 0.000 1.158 58 T CA -0.287 61.620 62.100 -0.322 0.000 1.007 58 T CB 0.579 69.380 68.868 -0.112 0.000 1.186 58 T HN 0.487 nan 8.240 nan 0.000 0.499 59 Y N 0.885 121.019 120.300 -0.277 0.000 2.612 59 Y HA 0.451 5.018 4.550 0.029 0.000 0.250 59 Y C -0.404 174.929 175.900 -0.945 0.000 1.175 59 Y CA -0.577 57.174 58.100 -0.582 0.000 1.205 59 Y CB 0.439 38.526 38.460 -0.621 0.000 1.201 59 Y HN 0.497 nan 8.280 nan 0.000 0.532 60 Y N -3.227 116.883 120.300 -0.318 0.000 2.686 60 Y HA 0.255 4.823 4.550 0.030 0.000 0.330 60 Y C 0.457 175.903 175.900 -0.757 0.000 1.082 60 Y CA -1.834 55.870 58.100 -0.660 0.000 1.158 60 Y CB 0.203 38.618 38.460 -0.076 0.000 1.333 60 Y HN -0.123 nan 8.280 nan 0.000 0.519 61 Y N -0.955 119.442 120.300 0.161 0.000 2.421 61 Y HA 0.064 4.631 4.550 0.029 0.000 0.292 61 Y C 1.196 177.124 175.900 0.046 0.000 1.136 61 Y CA 0.666 58.807 58.100 0.068 0.000 1.255 61 Y CB -0.114 38.383 38.460 0.063 0.000 0.991 61 Y HN 0.291 nan 8.280 nan 0.000 0.552 62 S N -0.900 114.899 115.700 0.164 0.000 2.599 62 S HA 0.402 4.889 4.470 0.029 0.000 0.287 62 S C 0.788 175.416 174.600 0.047 0.000 1.105 62 S CA -0.241 58.006 58.200 0.078 0.000 0.899 62 S CB 1.255 64.502 63.200 0.077 0.000 1.100 62 S HN 0.159 nan 8.310 nan 0.000 0.482 63 S N 0.983 116.688 115.700 0.008 0.000 2.548 63 S HA 0.102 4.589 4.470 0.029 0.000 0.215 63 S C 0.717 175.315 174.600 -0.003 0.000 0.976 63 S CA -0.154 58.042 58.200 -0.005 0.000 0.908 63 S CB -0.402 62.778 63.200 -0.033 0.000 0.781 63 S HN 0.887 nan 8.310 nan 0.000 0.519 64 R N 1.225 121.726 120.500 0.001 0.000 2.623 64 R HA 0.297 4.654 4.340 0.029 0.000 0.271 64 R C -0.515 175.768 176.300 -0.028 0.000 1.043 64 R CA -0.179 55.914 56.100 -0.011 0.000 1.083 64 R CB -0.984 29.313 30.300 -0.005 0.000 0.974 64 R HN 0.396 nan 8.270 nan 0.000 0.436 65 D N 1.099 121.472 120.400 -0.046 0.000 2.374 65 D HA 0.211 4.869 4.640 0.029 0.000 0.240 65 D C 1.140 177.382 176.300 -0.097 0.000 1.229 65 D CA 0.126 54.077 54.000 -0.082 0.000 0.895 65 D CB 0.486 41.223 40.800 -0.105 0.000 1.046 65 D HN 0.766 nan 8.370 nan 0.000 0.498 66 G N 3.575 112.324 108.800 -0.086 0.000 3.141 66 G HA2 -0.145 3.832 3.960 0.029 0.000 0.218 66 G HA3 -0.145 3.832 3.960 0.029 0.000 0.218 66 G C 1.109 175.958 174.900 -0.085 0.000 1.170 66 G CA -0.252 44.805 45.100 -0.071 0.000 0.769 66 G HN 0.489 nan 8.290 nan 0.000 0.546 67 N N -0.050 118.568 118.700 -0.138 0.000 2.607 67 N HA 0.147 4.904 4.740 0.029 0.000 0.207 67 N C 1.751 177.041 175.510 -0.368 0.000 1.040 67 N CA 1.583 54.549 53.050 -0.140 0.000 0.947 67 N CB 0.574 38.999 38.487 -0.103 0.000 1.293 67 N HN 0.290 nan 8.380 nan 0.000 0.446 68 G N -0.071 108.348 108.800 -0.635 0.000 2.391 68 G HA2 -0.270 3.707 3.960 0.029 0.000 0.204 68 G HA3 -0.270 3.707 3.960 0.029 0.000 0.204 68 G C 0.925 175.165 174.900 -1.099 0.000 1.012 68 G CA 0.634 44.810 45.100 -1.540 0.000 0.651 68 G HN 0.582 nan 8.290 nan 0.000 0.494 69 H N 0.842 119.573 119.070 -0.567 0.000 2.319 69 H HA 0.075 4.649 4.556 0.030 0.000 0.299 69 H C 2.706 177.987 175.328 -0.078 0.000 1.092 69 H CA 3.264 59.219 56.048 -0.154 0.000 1.302 69 H CB -0.512 29.227 29.762 -0.038 0.000 1.373 69 H HN 0.466 nan 8.280 nan 0.000 0.497 70 G N -1.359 107.439 108.800 -0.003 0.000 2.422 70 G HA2 -0.249 3.728 3.960 0.029 0.000 0.218 70 G HA3 -0.249 3.728 3.960 0.029 0.000 0.218 70 G C 1.733 176.599 174.900 -0.056 0.000 1.146 70 G CA 1.189 46.282 45.100 -0.012 0.000 0.769 70 G HN 0.458 nan 8.290 nan 0.000 0.547 71 T N -0.403 114.094 114.554 -0.096 0.000 2.777 71 T HA -0.083 4.285 4.350 0.029 0.000 0.266 71 T C 2.006 176.742 174.700 0.060 0.000 1.040 71 T CA 1.079 63.177 62.100 -0.004 0.000 1.141 71 T CB -0.361 68.480 68.868 -0.044 0.000 0.868 71 T HN 0.380 nan 8.240 nan 0.000 0.444 72 H N 0.295 119.317 119.070 -0.079 0.000 2.290 72 H HA -0.112 4.460 4.556 0.027 0.000 0.298 72 H C 2.422 177.711 175.328 -0.064 0.000 1.087 72 H CA 1.739 57.786 56.048 -0.001 0.000 1.291 72 H CB -0.448 29.395 29.762 0.135 0.000 1.369 72 H HN 0.346 nan 8.280 nan 0.000 0.492 73 C N 0.827 120.131 119.300 0.007 0.000 2.413 73 C HA -0.134 4.344 4.460 0.029 0.000 0.277 73 C C 3.241 178.198 174.990 -0.055 0.000 1.228 73 C CA 1.135 60.122 59.018 -0.052 0.000 1.731 73 C CB -1.319 26.367 27.740 -0.089 0.000 2.042 73 C HN 0.707 nan 8.230 nan 0.000 0.468 74 A N 0.637 123.443 122.820 -0.023 0.000 1.940 74 A HA -0.005 4.332 4.320 0.029 0.000 0.219 74 A C 2.376 180.036 177.584 0.127 0.000 1.176 74 A CA 2.183 54.213 52.037 -0.013 0.000 0.631 74 A CB -1.188 17.731 19.000 -0.136 0.000 0.814 74 A HN 0.599 nan 8.150 nan 0.000 0.446 75 G N -1.439 107.440 108.800 0.133 0.000 2.408 75 G HA2 -0.109 3.869 3.960 0.029 0.000 0.217 75 G HA3 -0.109 3.869 3.960 0.029 0.000 0.217 75 G C 1.528 176.360 174.900 -0.114 0.000 1.150 75 G CA 1.561 46.665 45.100 0.007 0.000 0.776 75 G HN 0.439 nan 8.290 nan 0.000 0.542 76 T N 0.763 115.194 114.554 -0.206 0.000 2.857 76 T HA -0.049 4.319 4.350 0.029 0.000 0.266 76 T C 2.580 177.107 174.700 -0.289 0.000 1.048 76 T CA 0.989 62.892 62.100 -0.328 0.000 1.139 76 T CB -0.092 68.514 68.868 -0.437 0.000 0.874 76 T HN 0.073 nan 8.240 nan 0.000 0.455 77 V N 0.741 120.554 119.914 -0.169 0.000 2.261 77 V HA 0.022 4.159 4.120 0.029 0.000 0.246 77 V C 2.242 178.275 176.094 -0.102 0.000 1.047 77 V CA 2.005 64.233 62.300 -0.121 0.000 1.015 77 V CB -0.624 31.155 31.823 -0.074 0.000 0.642 77 V HN 0.614 nan 8.190 nan 0.000 0.446 78 G N -0.655 108.115 108.800 -0.050 0.000 4.750 78 G HA2 0.189 4.166 3.960 0.029 0.000 0.266 78 G HA3 0.189 4.166 3.960 0.029 0.000 0.266 78 G C 0.204 175.123 174.900 0.031 0.000 1.000 78 G CA 0.548 45.632 45.100 -0.027 0.000 0.776 78 G HN 0.537 nan 8.290 nan 0.000 0.357 79 S N 0.048 115.754 115.700 0.010 0.000 2.579 79 S HA 0.220 4.708 4.470 0.029 0.000 0.275 79 S C 1.676 176.189 174.600 -0.146 0.000 1.345 79 S CA 0.127 58.260 58.200 -0.112 0.000 1.031 79 S CB 1.782 64.814 63.200 -0.279 0.000 0.892 79 S HN 0.528 nan 8.310 nan 0.000 0.529 80 R N 1.171 121.576 120.500 -0.159 0.000 2.096 80 R HA -0.116 4.242 4.340 0.029 0.000 0.235 80 R C 1.319 177.475 176.300 -0.240 0.000 1.127 80 R CA 2.016 58.023 56.100 -0.154 0.000 0.968 80 R CB -1.261 28.975 30.300 -0.107 0.000 0.861 80 R HN 0.721 nan 8.270 nan 0.000 0.440 81 T N -0.416 113.897 114.554 -0.401 0.000 2.983 81 T HA 0.039 4.406 4.350 0.029 0.000 0.250 81 T C 0.658 174.908 174.700 -0.750 0.000 1.037 81 T CA 0.863 62.562 62.100 -0.670 0.000 1.142 81 T CB -0.048 68.160 68.868 -1.100 0.000 0.876 81 T HN 0.335 nan 8.240 nan 0.000 0.455 82 Y N 1.140 121.310 120.300 -0.216 0.000 2.458 82 Y HA 0.513 5.077 4.550 0.023 0.000 0.256 82 Y C 1.411 177.124 175.900 -0.312 0.000 1.159 82 Y CA -1.200 56.743 58.100 -0.262 0.000 1.261 82 Y CB 0.078 38.363 38.460 -0.292 0.000 1.119 82 Y HN 0.117 nan 8.280 nan 0.000 0.524 83 G N -0.379 108.300 108.800 -0.203 0.000 2.389 83 G HA2 0.395 4.372 3.960 0.029 0.000 0.317 83 G HA3 0.395 4.372 3.960 0.029 0.000 0.317 83 G C 0.586 175.317 174.900 -0.281 0.000 1.137 83 G CA -0.375 44.591 45.100 -0.222 0.000 0.870 83 G HN 0.027 nan 8.290 nan 0.000 0.496 84 V N 1.468 121.209 119.914 -0.288 0.000 2.379 84 V HA 0.080 4.217 4.120 0.029 0.000 0.245 84 V C 1.928 177.939 176.094 -0.139 0.000 1.044 84 V CA 1.977 64.124 62.300 -0.255 0.000 1.036 84 V CB -0.312 31.385 31.823 -0.209 0.000 0.664 84 V HN 0.817 nan 8.190 nan 0.000 0.453 85 A N -0.314 122.445 122.820 -0.102 0.000 2.801 85 A HA 0.407 4.745 4.320 0.029 0.000 0.344 85 A C 0.880 178.427 177.584 -0.063 0.000 1.322 85 A CA -0.432 51.587 52.037 -0.029 0.000 0.913 85 A CB 0.090 19.105 19.000 0.023 0.000 1.140 85 A HN 0.381 nan 8.150 nan 0.000 0.487 86 K N 0.176 120.510 120.400 -0.110 0.000 2.504 86 K HA -0.017 4.320 4.320 0.029 0.000 0.195 86 K C 0.547 177.122 176.600 -0.041 0.000 1.036 86 K CA 0.848 57.074 56.287 -0.102 0.000 0.984 86 K CB 0.178 32.584 32.500 -0.158 0.000 0.788 86 K HN 0.331 nan 8.250 nan 0.000 0.488 87 K N -0.319 120.069 120.400 -0.020 0.000 2.447 87 K HA 0.098 4.435 4.320 0.029 0.000 0.205 87 K C 0.013 176.592 176.600 -0.034 0.000 1.059 87 K CA 0.012 56.290 56.287 -0.014 0.000 1.065 87 K CB 1.151 33.655 32.500 0.008 0.000 0.885 87 K HN -0.099 nan 8.250 nan 0.000 0.545 88 T N 1.066 115.592 114.554 -0.047 0.000 2.802 88 T HA 0.096 4.464 4.350 0.029 0.000 0.305 88 T C -0.249 174.358 174.700 -0.156 0.000 1.053 88 T CA -0.168 61.882 62.100 -0.084 0.000 1.058 88 T CB 0.452 69.273 68.868 -0.078 0.000 0.988 88 T HN -0.015 nan 8.240 nan 0.000 0.539 89 Q N 2.542 122.197 119.800 -0.241 0.000 2.256 89 Q HA 0.422 4.779 4.340 0.029 0.000 0.254 89 Q C -0.654 174.924 176.000 -0.703 0.000 0.916 89 Q CA -0.218 55.311 55.803 -0.456 0.000 0.932 89 Q CB 1.483 29.925 28.738 -0.494 0.000 1.207 89 Q HN 0.555 nan 8.270 nan 0.000 0.426 90 L N 3.418 124.194 121.223 -0.744 0.000 2.313 90 L HA 0.498 4.856 4.340 0.029 0.000 0.283 90 L C -0.840 175.523 176.870 -0.845 0.000 1.013 90 L CA -0.571 53.867 54.840 -0.669 0.000 0.816 90 L CB 0.720 42.492 42.059 -0.478 0.000 1.236 90 L HN 0.408 nan 8.230 nan 0.000 0.419 91 F N 0.939 120.689 119.950 -0.333 0.000 2.477 91 F HA 0.573 5.118 4.527 0.030 0.000 0.335 91 F C 0.769 176.485 175.800 -0.139 0.000 1.130 91 F CA -1.007 56.800 58.000 -0.321 0.000 0.948 91 F CB 1.862 40.445 39.000 -0.695 0.000 1.154 91 F HN 0.358 nan 8.300 nan 0.000 0.439 92 G N 1.978 110.838 108.800 0.099 0.000 2.332 92 G HA2 0.558 4.535 3.960 0.029 0.000 0.310 92 G HA3 0.558 4.535 3.960 0.029 0.000 0.310 92 G C -1.466 173.518 174.900 0.141 0.000 1.123 92 G CA -0.588 44.556 45.100 0.074 0.000 0.873 92 G HN 0.464 nan 8.290 nan 0.000 0.460 93 V N 2.771 122.785 119.914 0.168 0.000 2.380 93 V HA 0.303 4.440 4.120 0.029 0.000 0.286 93 V C 0.158 176.342 176.094 0.149 0.000 1.015 93 V CA -0.954 61.440 62.300 0.158 0.000 0.834 93 V CB 1.535 33.521 31.823 0.271 0.000 1.009 93 V HN 0.795 nan 8.190 nan 0.000 0.428 94 K N 3.934 124.409 120.400 0.125 0.000 2.150 94 K HA 0.280 4.618 4.320 0.029 0.000 0.261 94 K C 0.820 177.656 176.600 0.392 0.000 1.127 94 K CA -0.199 56.203 56.287 0.192 0.000 0.989 94 K CB 0.828 33.418 32.500 0.150 0.000 1.475 94 K HN 0.671 nan 8.250 nan 0.000 0.391 95 V N 2.099 122.210 119.914 0.329 0.000 3.608 95 V HA 0.238 4.375 4.120 0.029 0.000 0.269 95 V C 0.282 176.598 176.094 0.370 0.000 1.245 95 V CA -0.025 62.466 62.300 0.319 0.000 1.138 95 V CB -0.432 31.455 31.823 0.106 0.000 0.841 95 V HN 0.421 nan 8.190 nan 0.000 0.451 96 L N 2.336 123.689 121.223 0.216 0.000 2.329 96 L HA 0.568 4.925 4.340 0.029 0.000 0.279 96 L C -0.142 176.533 176.870 -0.325 0.000 1.014 96 L CA -0.852 53.996 54.840 0.013 0.000 0.814 96 L CB 1.740 43.785 42.059 -0.023 0.000 1.257 96 L HN 0.290 nan 8.230 nan 0.000 0.424 97 D N -0.037 120.044 120.400 -0.530 0.000 2.414 97 D HA -0.007 4.651 4.640 0.029 0.000 0.259 97 D C 0.286 176.385 176.300 -0.335 0.000 1.269 97 D CA -0.386 53.170 54.000 -0.740 0.000 1.028 97 D CB 0.639 41.116 40.800 -0.537 0.000 1.093 97 D HN 0.356 nan 8.370 nan 0.000 0.545 98 D N -1.542 118.711 120.400 -0.245 0.000 2.363 98 D HA -0.048 4.610 4.640 0.029 0.000 0.220 98 D C 0.506 176.747 176.300 -0.099 0.000 0.994 98 D CA 0.505 54.420 54.000 -0.142 0.000 0.890 98 D CB -0.461 40.281 40.800 -0.097 0.000 0.906 98 D HN 0.439 nan 8.370 nan 0.000 0.530 99 N N -0.465 118.172 118.700 -0.105 0.000 2.336 99 N HA 0.138 4.896 4.740 0.029 0.000 0.189 99 N C 1.076 176.532 175.510 -0.090 0.000 1.113 99 N CA 0.254 53.259 53.050 -0.075 0.000 0.858 99 N CB 0.776 39.227 38.487 -0.060 0.000 0.970 99 N HN 0.055 nan 8.380 nan 0.000 0.471 100 G N 0.256 108.983 108.800 -0.121 0.000 2.153 100 G HA2 -0.279 3.699 3.960 0.029 0.000 0.252 100 G HA3 -0.279 3.699 3.960 0.029 0.000 0.252 100 G C -0.040 174.783 174.900 -0.127 0.000 0.994 100 G CA 0.207 45.216 45.100 -0.150 0.000 0.698 100 G HN 0.316 nan 8.290 nan 0.000 0.521 101 S N -0.645 114.995 115.700 -0.099 0.000 2.608 101 S HA 0.843 5.330 4.470 0.029 0.000 0.291 101 S C 0.408 175.000 174.600 -0.014 0.000 1.146 101 S CA 0.104 58.265 58.200 -0.063 0.000 1.043 101 S CB 2.022 65.192 63.200 -0.049 0.000 1.037 101 S HN 1.616 nan 8.310 nan 0.000 0.520 102 G N 1.163 109.963 108.800 0.001 0.000 2.768 102 G HA2 0.475 4.453 3.960 0.029 0.000 0.297 102 G HA3 0.475 4.453 3.960 0.029 0.000 0.297 102 G C -1.792 173.109 174.900 0.001 0.000 1.430 102 G CA -0.922 44.222 45.100 0.074 0.000 1.030 102 G HN 0.581 nan 8.290 nan 0.000 0.553 103 Q N 1.216 121.029 119.800 0.020 0.000 2.330 103 Q HA 0.133 4.491 4.340 0.029 0.000 0.279 103 Q C 0.448 176.469 176.000 0.035 0.000 1.024 103 Q CA -0.398 55.394 55.803 -0.017 0.000 0.900 103 Q CB 1.076 29.811 28.738 -0.004 0.000 1.221 103 Q HN 0.575 nan 8.270 nan 0.000 0.396 104 Y N 1.161 121.437 120.300 -0.039 0.000 2.193 104 Y HA -0.295 4.272 4.550 0.029 0.000 0.285 104 Y C 2.533 178.381 175.900 -0.087 0.000 1.166 104 Y CA 1.554 59.619 58.100 -0.058 0.000 1.181 104 Y CB -0.643 37.786 38.460 -0.051 0.000 0.976 104 Y HN 0.801 nan 8.280 nan 0.000 0.520 105 S N -1.059 114.688 115.700 0.079 0.000 2.383 105 S HA -0.186 4.301 4.470 0.029 0.000 0.229 105 S C 2.084 176.606 174.600 -0.130 0.000 1.030 105 S CA 1.980 60.163 58.200 -0.027 0.000 1.002 105 S CB -0.363 62.819 63.200 -0.029 0.000 0.829 105 S HN 0.544 nan 8.310 nan 0.000 0.467 106 T N 2.032 116.480 114.554 -0.177 0.000 2.857 106 T HA 0.138 4.505 4.350 0.029 0.000 0.266 106 T C 1.702 176.154 174.700 -0.413 0.000 1.048 106 T CA 1.186 63.032 62.100 -0.424 0.000 1.139 106 T CB -0.262 68.391 68.868 -0.359 0.000 0.874 106 T HN 0.390 nan 8.240 nan 0.000 0.455 107 I N 0.680 121.161 120.570 -0.147 0.000 2.179 107 I HA -0.147 4.040 4.170 0.029 0.000 0.242 107 I C 2.222 178.285 176.117 -0.090 0.000 1.088 107 I CA 1.348 62.611 61.300 -0.061 0.000 1.357 107 I CB -0.366 37.686 38.000 0.087 0.000 1.051 107 I HN 0.214 nan 8.210 nan 0.000 0.409 108 I N 0.715 121.227 120.570 -0.097 0.000 2.179 108 I HA -0.304 3.883 4.170 0.029 0.000 0.242 108 I C 2.816 178.877 176.117 -0.093 0.000 1.088 108 I CA 1.409 62.651 61.300 -0.096 0.000 1.357 108 I CB -0.446 37.495 38.000 -0.098 0.000 1.051 108 I HN 0.192 nan 8.210 nan 0.000 0.409 109 A N 0.840 123.564 122.820 -0.160 0.000 1.908 109 A HA -0.178 4.159 4.320 0.029 0.000 0.218 109 A C 2.431 180.014 177.584 -0.003 0.000 1.181 109 A CA 2.025 53.988 52.037 -0.124 0.000 0.627 109 A CB -1.514 17.329 19.000 -0.263 0.000 0.818 109 A HN 0.481 nan 8.150 nan 0.000 0.445 110 G N -0.888 107.840 108.800 -0.121 0.000 2.422 110 G HA2 -0.227 3.751 3.960 0.029 0.000 0.218 110 G HA3 -0.227 3.751 3.960 0.029 0.000 0.218 110 G C 1.634 176.636 174.900 0.170 0.000 1.146 110 G CA 1.195 46.385 45.100 0.149 0.000 0.769 110 G HN 0.476 nan 8.290 nan 0.000 0.547 111 M N 0.386 120.019 119.600 0.055 0.000 2.099 111 M HA -0.024 4.473 4.480 0.029 0.000 0.262 111 M C 2.049 178.349 176.300 -0.000 0.000 1.067 111 M CA 1.268 56.577 55.300 0.016 0.000 1.124 111 M CB -0.294 32.294 32.600 -0.020 0.000 1.353 111 M HN 0.060 nan 8.290 nan 0.000 0.410 112 D N 0.077 120.487 120.400 0.017 0.000 2.178 112 D HA -0.141 4.516 4.640 0.029 0.000 0.201 112 D C 1.650 177.961 176.300 0.018 0.000 0.980 112 D CA 1.057 55.059 54.000 0.003 0.000 0.842 112 D CB -0.306 40.500 40.800 0.010 0.000 0.948 112 D HN 0.291 nan 8.370 nan 0.000 0.472 113 F N 1.425 121.359 119.950 -0.028 0.000 2.075 113 F HA -0.238 4.306 4.527 0.029 0.000 0.297 113 F C 2.167 177.897 175.800 -0.118 0.000 1.113 113 F CA 1.194 59.179 58.000 -0.026 0.000 1.218 113 F CB -0.231 38.806 39.000 0.063 0.000 0.984 113 F HN -0.222 nan 8.300 nan 0.000 0.472 114 V N 0.790 120.560 119.914 -0.240 0.000 2.407 114 V HA -0.291 3.847 4.120 0.029 0.000 0.248 114 V C 2.768 178.531 176.094 -0.552 0.000 1.055 114 V CA 1.635 63.555 62.300 -0.633 0.000 1.049 114 V CB -1.566 29.876 31.823 -0.635 0.000 0.662 114 V HN 0.533 nan 8.190 nan 0.000 0.455 115 A N -0.729 121.899 122.820 -0.319 0.000 1.940 115 A HA -0.258 4.080 4.320 0.029 0.000 0.219 115 A C 2.556 180.002 177.584 -0.230 0.000 1.176 115 A CA 2.443 54.345 52.037 -0.226 0.000 0.631 115 A CB -0.658 18.258 19.000 -0.139 0.000 0.814 115 A HN 0.491 nan 8.150 nan 0.000 0.446 116 S N -0.858 114.679 115.700 -0.272 0.000 2.362 116 S HA -0.141 4.346 4.470 0.029 0.000 0.221 116 S C 1.809 176.204 174.600 -0.343 0.000 1.032 116 S CA 1.417 59.461 58.200 -0.260 0.000 0.973 116 S CB -0.400 62.666 63.200 -0.224 0.000 0.849 116 S HN 0.623 nan 8.310 nan 0.000 0.465 117 D N 1.328 121.373 120.400 -0.592 0.000 2.218 117 D HA -0.156 4.502 4.640 0.029 0.000 0.204 117 D C 2.000 178.128 176.300 -0.288 0.000 0.976 117 D CA 1.391 55.033 54.000 -0.596 0.000 0.853 117 D CB -0.186 39.933 40.800 -1.136 0.000 0.939 117 D HN 0.671 nan 8.370 nan 0.000 0.481 118 K N -0.066 120.196 120.400 -0.229 0.000 2.218 118 K HA -0.186 4.152 4.320 0.029 0.000 0.205 118 K C 1.301 177.861 176.600 -0.067 0.000 1.046 118 K CA 1.640 57.899 56.287 -0.046 0.000 0.933 118 K CB -0.457 32.027 32.500 -0.027 0.000 0.728 118 K HN 0.180 nan 8.250 nan 0.000 0.454 119 N N 0.459 119.093 118.700 -0.110 0.000 2.550 119 N HA -0.024 4.733 4.740 0.029 0.000 0.186 119 N C 0.567 176.026 175.510 -0.085 0.000 1.110 119 N CA 0.452 53.450 53.050 -0.085 0.000 0.912 119 N CB 0.098 38.532 38.487 -0.088 0.000 0.968 119 N HN 0.272 nan 8.380 nan 0.000 0.448 120 N N 0.177 118.807 118.700 -0.115 0.000 2.230 120 N HA 0.099 4.856 4.740 0.029 0.000 0.202 120 N C -0.473 174.966 175.510 -0.120 0.000 1.119 120 N CA 0.248 53.232 53.050 -0.109 0.000 0.851 120 N CB 0.537 38.949 38.487 -0.126 0.000 0.990 120 N HN 0.095 nan 8.380 nan 0.000 0.497 121 R N 0.416 120.846 120.500 -0.117 0.000 2.832 121 R HA 0.342 4.700 4.340 0.029 0.000 0.271 121 R C -0.565 175.735 176.300 0.001 0.000 0.996 121 R CA -0.718 55.318 56.100 -0.108 0.000 0.977 121 R CB 0.427 30.577 30.300 -0.249 0.000 1.168 121 R HN -0.112 nan 8.270 nan 0.000 0.482 122 N N 0.158 118.891 118.700 0.056 0.000 2.500 122 N HA 0.223 4.980 4.740 0.029 0.000 0.236 122 N C -1.155 174.405 175.510 0.082 0.000 1.022 122 N CA -0.094 52.989 53.050 0.056 0.000 0.935 122 N CB 0.397 38.912 38.487 0.046 0.000 1.147 122 N HN 0.431 nan 8.380 nan 0.000 0.512 123 c N 4.945 123.585 118.600 0.067 0.000 3.465 123 c HA 0.274 4.862 4.570 0.029 0.000 0.193 123 c C -1.017 173.096 174.090 0.039 0.000 1.515 123 c CA -0.927 55.445 56.329 0.072 0.000 1.340 123 c CB 0.600 43.178 42.510 0.114 0.000 1.928 123 c HN 0.615 nan 8.230 nan 0.000 0.510 124 P HA -0.145 nan 4.420 nan 0.000 0.219 124 P C 1.259 178.560 177.300 0.001 0.000 1.146 124 P CA 1.511 64.616 63.100 0.009 0.000 0.808 124 P CB 0.279 31.981 31.700 0.003 0.000 0.779 125 K N -0.626 119.774 120.400 0.000 0.000 2.400 125 K HA 0.282 4.620 4.320 0.029 0.000 0.194 125 K C 1.363 177.960 176.600 -0.005 0.000 1.033 125 K CA 0.676 56.956 56.287 -0.013 0.000 1.021 125 K CB 0.146 32.631 32.500 -0.025 0.000 0.808 125 K HN 0.293 nan 8.250 nan 0.000 0.505 126 G N -0.048 108.762 108.800 0.016 0.000 2.347 126 G HA2 -0.021 3.956 3.960 0.029 0.000 0.477 126 G HA3 -0.021 3.956 3.960 0.029 0.000 0.477 126 G C -1.592 173.344 174.900 0.061 0.000 1.349 126 G CA -0.928 44.190 45.100 0.029 0.000 1.000 126 G HN -0.122 nan 8.290 nan 0.000 0.605 127 V N -0.308 119.653 119.914 0.079 0.000 2.604 127 V HA 0.795 4.933 4.120 0.029 0.000 0.305 127 V C 0.183 176.352 176.094 0.126 0.000 1.043 127 V CA -0.756 61.628 62.300 0.139 0.000 0.888 127 V CB 1.588 33.513 31.823 0.170 0.000 0.995 127 V HN 0.988 nan 8.190 nan 0.000 0.429 128 V N 2.418 122.432 119.914 0.165 0.000 2.914 128 V HA 0.934 5.072 4.120 0.029 0.000 0.314 128 V C -0.020 176.194 176.094 0.200 0.000 1.084 128 V CA -0.638 61.744 62.300 0.137 0.000 0.963 128 V CB 2.081 33.962 31.823 0.098 0.000 1.025 128 V HN 1.054 nan 8.190 nan 0.000 0.432 129 A N 1.776 124.681 122.820 0.142 0.000 2.343 129 A HA 0.784 5.121 4.320 0.029 0.000 0.308 129 A C -0.471 177.180 177.584 0.111 0.000 1.092 129 A CA -0.475 51.655 52.037 0.155 0.000 0.751 129 A CB 1.788 20.840 19.000 0.086 0.000 1.203 129 A HN 0.726 nan 8.150 nan 0.000 0.452 130 S N 2.007 117.777 115.700 0.116 0.000 2.438 130 S HA 0.621 5.108 4.470 0.029 0.000 0.316 130 S C -0.914 173.741 174.600 0.092 0.000 1.084 130 S CA -0.366 57.885 58.200 0.086 0.000 1.107 130 S CB -0.159 63.078 63.200 0.063 0.000 0.981 130 S HN 0.553 nan 8.310 nan 0.000 0.466 131 L N 4.765 126.038 121.223 0.083 0.000 2.356 131 L HA 0.387 4.744 4.340 0.029 0.000 0.264 131 L C 0.087 177.016 176.870 0.098 0.000 1.029 131 L CA -0.194 54.700 54.840 0.089 0.000 0.897 131 L CB 1.492 43.594 42.059 0.072 0.000 1.256 131 L HN 0.522 nan 8.230 nan 0.000 0.444 132 S N 4.709 120.485 115.700 0.126 0.000 3.965 132 S HA 0.554 5.042 4.470 0.029 0.000 0.195 132 S C -0.341 174.370 174.600 0.185 0.000 1.449 132 S CA -0.444 57.854 58.200 0.164 0.000 0.965 132 S CB -0.558 62.754 63.200 0.187 0.000 1.459 132 S HN 0.394 nan 8.310 nan 0.000 0.476 133 L N -1.844 119.449 121.223 0.117 0.000 2.838 133 L HA 1.082 5.439 4.340 0.029 0.000 0.266 133 L C -0.325 176.601 176.870 0.093 0.000 1.040 133 L CA -0.793 54.098 54.840 0.085 0.000 0.906 133 L CB 0.757 42.866 42.059 0.083 0.000 1.501 133 L HN 0.250 nan 8.230 nan 0.000 0.407 134 G N -2.157 106.706 108.800 0.105 0.000 2.322 134 G HA2 0.742 4.720 3.960 0.029 0.000 0.295 134 G HA3 0.742 4.720 3.960 0.029 0.000 0.295 134 G C -1.104 173.913 174.900 0.196 0.000 1.369 134 G CA 0.244 45.447 45.100 0.173 0.000 0.821 134 G HN 1.490 nan 8.290 nan 0.000 0.536 135 G N -1.742 107.254 108.800 0.327 0.000 2.570 135 G HA2 0.762 4.739 3.960 0.029 0.000 0.310 135 G HA3 0.762 4.739 3.960 0.029 0.000 0.310 135 G C 0.211 175.364 174.900 0.420 0.000 1.266 135 G CA 0.501 45.774 45.100 0.288 0.000 0.825 135 G HN 1.648 nan 8.290 nan 0.000 0.483 136 G N -1.400 107.566 108.800 0.277 0.000 2.594 136 G HA2 0.416 4.394 3.960 0.029 0.000 0.243 136 G HA3 0.416 4.394 3.960 0.029 0.000 0.243 136 G C -0.196 174.811 174.900 0.178 0.000 1.229 136 G CA -0.134 45.043 45.100 0.129 0.000 0.843 136 G HN 0.822 nan 8.290 nan 0.000 0.578 137 Y N 0.772 121.041 120.300 -0.051 0.000 2.895 137 Y HA 0.250 4.817 4.550 0.029 0.000 0.334 137 Y C 0.687 176.582 175.900 -0.009 0.000 1.261 137 Y CA 1.161 59.239 58.100 -0.036 0.000 1.560 137 Y CB 0.506 38.919 38.460 -0.078 0.000 1.253 137 Y HN 0.479 nan 8.280 nan 0.000 0.582 138 S N 3.825 119.040 115.700 -0.808 0.000 2.677 138 S HA 0.275 4.763 4.470 0.029 0.000 0.283 138 S C 0.494 174.594 174.600 -0.832 0.000 1.159 138 S CA -0.228 57.595 58.200 -0.629 0.000 1.001 138 S CB 0.723 63.598 63.200 -0.541 0.000 1.032 138 S HN 0.905 nan 8.310 nan 0.000 0.487 139 S N 3.888 119.269 115.700 -0.532 0.000 2.399 139 S HA -0.088 4.400 4.470 0.029 0.000 0.231 139 S C 1.729 176.184 174.600 -0.242 0.000 1.022 139 S CA 1.589 59.606 58.200 -0.305 0.000 0.983 139 S CB -0.632 62.561 63.200 -0.013 0.000 0.803 139 S HN 0.626 nan 8.310 nan 0.000 0.480 140 S N 1.556 117.118 115.700 -0.230 0.000 2.368 140 S HA -0.006 4.481 4.470 0.029 0.000 0.224 140 S C 1.986 176.439 174.600 -0.245 0.000 1.029 140 S CA 1.189 59.275 58.200 -0.190 0.000 0.988 140 S CB -0.647 62.462 63.200 -0.151 0.000 0.838 140 S HN 0.432 nan 8.310 nan 0.000 0.462 141 V N 2.949 122.631 119.914 -0.387 0.000 2.343 141 V HA -0.191 3.946 4.120 0.029 0.000 0.247 141 V C 2.132 178.055 176.094 -0.285 0.000 1.051 141 V CA 1.729 63.779 62.300 -0.417 0.000 1.036 141 V CB -0.898 30.476 31.823 -0.749 0.000 0.654 141 V HN 0.384 nan 8.190 nan 0.000 0.451 142 N N -0.107 118.412 118.700 -0.302 0.000 2.120 142 N HA -0.141 4.616 4.740 0.029 0.000 0.188 142 N C 2.130 177.565 175.510 -0.125 0.000 1.024 142 N CA 1.707 54.641 53.050 -0.194 0.000 0.852 142 N CB -0.572 37.798 38.487 -0.196 0.000 1.003 142 N HN 0.404 nan 8.380 nan 0.000 0.424 143 S N -0.000 115.623 115.700 -0.128 0.000 2.382 143 S HA -0.045 4.442 4.470 0.029 0.000 0.228 143 S C 1.901 176.454 174.600 -0.079 0.000 1.027 143 S CA 1.266 59.416 58.200 -0.084 0.000 0.991 143 S CB -0.276 62.878 63.200 -0.077 0.000 0.823 143 S HN 0.406 nan 8.310 nan 0.000 0.469 144 A N 1.232 123.992 122.820 -0.099 0.000 1.898 144 A HA 0.228 4.566 4.320 0.029 0.000 0.216 144 A C 2.461 180.005 177.584 -0.067 0.000 1.181 144 A CA 1.763 53.752 52.037 -0.081 0.000 0.620 144 A CB -1.361 17.583 19.000 -0.094 0.000 0.819 144 A HN 0.727 nan 8.150 nan 0.000 0.442 145 A N -0.066 122.711 122.820 -0.072 0.000 1.902 145 A HA 0.131 4.469 4.320 0.029 0.000 0.217 145 A C 2.494 180.056 177.584 -0.037 0.000 1.181 145 A CA 2.154 54.162 52.037 -0.049 0.000 0.623 145 A CB -0.996 17.975 19.000 -0.047 0.000 0.818 145 A HN 1.056 nan 8.150 nan 0.000 0.443 146 A N -0.258 122.538 122.820 -0.040 0.000 1.902 146 A HA -0.159 4.178 4.320 0.029 0.000 0.217 146 A C 2.245 179.812 177.584 -0.029 0.000 1.181 146 A CA 1.482 53.502 52.037 -0.028 0.000 0.623 146 A CB -0.466 18.518 19.000 -0.026 0.000 0.818 146 A HN 0.557 nan 8.150 nan 0.000 0.443 147 R N -1.192 119.286 120.500 -0.038 0.000 2.073 147 R HA -0.133 4.225 4.340 0.029 0.000 0.234 147 R C 2.136 178.410 176.300 -0.044 0.000 1.134 147 R CA 1.495 57.572 56.100 -0.039 0.000 0.952 147 R CB -0.646 29.628 30.300 -0.044 0.000 0.850 147 R HN 0.488 nan 8.270 nan 0.000 0.433 148 L N 1.361 122.556 121.223 -0.048 0.000 2.017 148 L HA -0.219 4.139 4.340 0.029 0.000 0.208 148 L C 2.425 179.269 176.870 -0.044 0.000 1.073 148 L CA 1.870 56.675 54.840 -0.058 0.000 0.745 148 L CB -0.609 41.415 42.059 -0.058 0.000 0.894 148 L HN 0.073 nan 8.230 nan 0.000 0.432 149 Q N -0.232 119.551 119.800 -0.027 0.000 2.030 149 Q HA -0.202 4.155 4.340 0.029 0.000 0.204 149 Q C 2.366 178.357 176.000 -0.015 0.000 0.986 149 Q CA 2.578 58.372 55.803 -0.014 0.000 0.843 149 Q CB -0.541 28.194 28.738 -0.005 0.000 0.904 149 Q HN 0.746 nan 8.270 nan 0.000 0.420 150 S N -0.449 115.240 115.700 -0.019 0.000 2.400 150 S HA -0.207 4.280 4.470 0.029 0.000 0.232 150 S C 2.007 176.594 174.600 -0.023 0.000 1.025 150 S CA 1.412 59.601 58.200 -0.017 0.000 0.993 150 S CB -1.017 62.171 63.200 -0.019 0.000 0.808 150 S HN 0.539 nan 8.310 nan 0.000 0.478 151 S N 1.097 116.777 115.700 -0.034 0.000 2.507 151 S HA 0.297 4.784 4.470 0.029 0.000 0.235 151 S C 1.510 176.089 174.600 -0.035 0.000 0.988 151 S CA 0.711 58.886 58.200 -0.042 0.000 0.944 151 S CB -0.836 62.327 63.200 -0.063 0.000 0.762 151 S HN 1.705 nan 8.310 nan 0.000 0.526 152 G N -0.470 108.316 108.800 -0.024 0.000 2.151 152 G HA2 -0.112 3.865 3.960 0.029 0.000 0.156 152 G HA3 -0.112 3.865 3.960 0.029 0.000 0.156 152 G C -0.300 174.597 174.900 -0.005 0.000 1.017 152 G CA -0.239 44.853 45.100 -0.013 0.000 0.686 152 G HN 0.686 nan 8.290 nan 0.000 0.503 153 V N 2.097 122.006 119.914 -0.009 0.000 2.448 153 V HA 0.636 4.774 4.120 0.029 0.000 0.295 153 V C 0.739 176.845 176.094 0.019 0.000 1.025 153 V CA -0.942 61.362 62.300 0.007 0.000 0.859 153 V CB 1.803 33.610 31.823 -0.025 0.000 0.988 153 V HN 0.434 nan 8.190 nan 0.000 0.431 154 M N 6.112 125.735 119.600 0.039 0.000 2.266 154 M HA 0.270 4.768 4.480 0.029 0.000 0.340 154 M C -0.941 175.388 176.300 0.047 0.000 1.486 154 M CA 0.253 55.578 55.300 0.043 0.000 1.209 154 M CB 0.613 33.244 32.600 0.052 0.000 1.714 154 M HN 0.440 nan 8.290 nan 0.000 0.459 155 V N 5.846 125.781 119.914 0.036 0.000 2.383 155 V HA 0.554 4.692 4.120 0.029 0.000 0.275 155 V C 0.362 176.481 176.094 0.041 0.000 1.036 155 V CA -0.732 61.590 62.300 0.035 0.000 0.889 155 V CB 0.714 32.548 31.823 0.018 0.000 0.985 155 V HN 0.897 nan 8.190 nan 0.000 0.459 156 A N 5.478 128.328 122.820 0.050 0.000 2.318 156 A HA 0.883 5.221 4.320 0.029 0.000 0.324 156 A C -0.477 177.135 177.584 0.048 0.000 1.170 156 A CA -0.534 51.533 52.037 0.048 0.000 0.810 156 A CB 1.573 20.607 19.000 0.057 0.000 1.198 156 A HN 1.327 nan 8.150 nan 0.000 0.484 157 V N -0.175 119.763 119.914 0.039 0.000 2.876 157 V HA 0.917 5.054 4.120 0.029 0.000 0.312 157 V C 0.210 176.326 176.094 0.037 0.000 1.085 157 V CA -0.539 61.787 62.300 0.042 0.000 0.945 157 V CB 1.234 33.078 31.823 0.035 0.000 1.017 157 V HN 1.705 nan 8.190 nan 0.000 0.428 158 A N 2.886 125.736 122.820 0.050 0.000 2.440 158 A HA 0.724 5.062 4.320 0.029 0.000 0.251 158 A C 1.485 179.082 177.584 0.021 0.000 1.089 158 A CA 0.199 52.263 52.037 0.045 0.000 0.779 158 A CB 0.760 19.803 19.000 0.071 0.000 1.022 158 A HN 2.141 nan 8.150 nan 0.000 0.492 159 A N 2.259 125.075 122.820 -0.007 0.000 1.972 159 A HA 0.429 4.766 4.320 0.029 0.000 0.219 159 A C 1.501 179.046 177.584 -0.064 0.000 1.169 159 A CA 1.756 53.774 52.037 -0.032 0.000 0.635 159 A CB -0.849 18.107 19.000 -0.075 0.000 0.810 159 A HN 2.834 nan 8.150 nan 0.000 0.446 160 G N -1.909 106.858 108.800 -0.055 0.000 2.515 160 G HA2 0.043 4.020 3.960 0.029 0.000 0.686 160 G HA3 0.043 4.020 3.960 0.029 0.000 0.686 160 G C -0.778 174.083 174.900 -0.066 0.000 1.274 160 G CA -0.203 44.805 45.100 -0.153 0.000 0.874 160 G HN 0.255 nan 8.290 nan 0.000 0.631 161 N N 0.876 119.532 118.700 -0.072 0.000 2.535 161 N HA 0.165 4.923 4.740 0.029 0.000 0.294 161 N C 0.600 176.151 175.510 0.068 0.000 1.408 161 N CA -0.382 52.732 53.050 0.107 0.000 0.927 161 N CB 0.360 38.853 38.487 0.009 0.000 1.276 161 N HN 0.530 nan 8.380 nan 0.000 0.505 162 N N 0.808 119.484 118.700 -0.041 0.000 2.205 162 N HA 0.007 4.764 4.740 0.029 0.000 0.201 162 N C -0.036 175.521 175.510 0.079 0.000 1.128 162 N CA -0.064 52.981 53.050 -0.008 0.000 0.867 162 N CB 0.444 38.873 38.487 -0.096 0.000 0.996 162 N HN 0.351 nan 8.380 nan 0.000 0.503 163 N N 0.758 119.531 118.700 0.121 0.000 2.714 163 N HA -0.231 4.526 4.740 0.029 0.000 0.252 163 N C -0.904 174.750 175.510 0.240 0.000 1.014 163 N CA 0.208 53.385 53.050 0.212 0.000 0.735 163 N CB -0.534 38.074 38.487 0.202 0.000 0.924 163 N HN 0.336 nan 8.380 nan 0.000 0.540 164 A N 0.208 122.991 122.820 -0.062 0.000 2.569 164 A HA 0.414 4.752 4.320 0.029 0.000 0.290 164 A C -0.974 176.157 177.584 -0.754 0.000 1.136 164 A CA -0.663 51.250 52.037 -0.206 0.000 0.710 164 A CB 1.362 20.415 19.000 0.088 0.000 1.303 164 A HN 0.316 nan 8.150 nan 0.000 0.413 165 D N 0.961 121.051 120.400 -0.515 0.000 2.383 165 D HA 0.363 5.021 4.640 0.029 0.000 0.252 165 D C 1.175 177.447 176.300 -0.046 0.000 1.166 165 D CA 0.700 54.467 54.000 -0.387 0.000 0.879 165 D CB 1.556 42.310 40.800 -0.077 0.000 1.164 165 D HN 0.559 nan 8.370 nan 0.000 0.462 166 A N 4.746 127.548 122.820 -0.030 0.000 2.209 166 A HA -0.145 4.192 4.320 0.029 0.000 0.212 166 A C 1.977 179.673 177.584 0.187 0.000 1.158 166 A CA 0.803 52.935 52.037 0.158 0.000 0.742 166 A CB -0.277 18.752 19.000 0.048 0.000 0.790 166 A HN 0.761 nan 8.150 nan 0.000 0.472 167 R N 0.003 120.559 120.500 0.093 0.000 2.170 167 R HA -0.120 4.237 4.340 0.029 0.000 0.242 167 R C 0.768 177.099 176.300 0.052 0.000 1.145 167 R CA 2.022 58.161 56.100 0.066 0.000 0.984 167 R CB -0.770 29.538 30.300 0.013 0.000 0.869 167 R HN 0.543 nan 8.270 nan 0.000 0.455 168 N N -0.997 117.696 118.700 -0.011 0.000 2.268 168 N HA 0.107 4.864 4.740 0.029 0.000 0.204 168 N C -1.131 174.095 175.510 -0.472 0.000 1.124 168 N CA -0.172 52.737 53.050 -0.236 0.000 0.838 168 N CB 0.336 38.590 38.487 -0.389 0.000 0.994 168 N HN 0.149 nan 8.380 nan 0.000 0.489 169 Y N -0.891 119.495 120.300 0.143 0.000 2.576 169 Y HA 0.527 5.095 4.550 0.030 0.000 0.346 169 Y C -0.163 175.795 175.900 0.095 0.000 1.018 169 Y CA -1.008 57.165 58.100 0.121 0.000 1.050 169 Y CB 1.962 40.465 38.460 0.072 0.000 1.280 169 Y HN -0.279 nan 8.280 nan 0.000 0.474 170 S N 2.284 118.105 115.700 0.202 0.000 2.541 170 S HA 0.324 4.812 4.470 0.029 0.000 0.280 170 S C -2.409 172.225 174.600 0.057 0.000 1.112 170 S CA -1.257 56.951 58.200 0.012 0.000 0.925 170 S CB 2.152 65.200 63.200 -0.253 0.000 1.067 170 S HN 0.478 nan 8.310 nan 0.000 0.479 171 P HA 0.107 nan 4.420 nan 0.000 0.249 171 P C 0.988 178.300 177.300 0.020 0.000 1.241 171 P CA 0.184 63.264 63.100 -0.033 0.000 0.781 171 P CB -0.101 31.581 31.700 -0.030 0.000 1.088 172 A N 1.777 124.639 122.820 0.069 0.000 1.948 172 A HA -0.205 4.133 4.320 0.029 0.000 0.220 172 A C 2.310 179.941 177.584 0.078 0.000 1.177 172 A CA 2.432 54.514 52.037 0.075 0.000 0.636 172 A CB -1.479 17.584 19.000 0.105 0.000 0.815 172 A HN 0.423 nan 8.150 nan 0.000 0.449 173 S N -0.503 115.263 115.700 0.110 0.000 2.607 173 S HA 0.069 4.557 4.470 0.029 0.000 0.224 173 S C 0.572 175.231 174.600 0.098 0.000 0.969 173 S CA 0.518 58.795 58.200 0.128 0.000 0.927 173 S CB -0.222 63.116 63.200 0.231 0.000 0.772 173 S HN 0.510 nan 8.310 nan 0.000 0.533 174 E N 3.081 123.312 120.200 0.052 0.000 2.265 174 E HA 0.244 4.612 4.350 0.029 0.000 0.272 174 E C -1.888 174.731 176.600 0.032 0.000 1.067 174 E CA -2.377 54.041 56.400 0.030 0.000 0.900 174 E CB 0.848 30.543 29.700 -0.009 0.000 1.017 174 E HN 0.089 nan 8.360 nan 0.000 0.431 175 P HA -0.134 nan 4.420 nan 0.000 0.218 175 P C 0.729 178.043 177.300 0.024 0.000 1.149 175 P CA 1.394 64.512 63.100 0.031 0.000 0.817 175 P CB 0.187 31.905 31.700 0.031 0.000 0.785 176 S N -1.803 113.908 115.700 0.018 0.000 2.593 176 S HA 0.114 4.602 4.470 0.029 0.000 0.217 176 S C 0.786 175.395 174.600 0.016 0.000 0.966 176 S CA -0.112 58.097 58.200 0.015 0.000 0.914 176 S CB -1.243 61.962 63.200 0.009 0.000 0.776 176 S HN 0.050 nan 8.310 nan 0.000 0.523 177 V N -2.139 117.784 119.914 0.016 0.000 3.177 177 V HA 0.628 4.765 4.120 0.029 0.000 0.319 177 V C 0.084 176.192 176.094 0.023 0.000 1.125 177 V CA -1.468 60.843 62.300 0.018 0.000 1.029 177 V CB 0.952 32.782 31.823 0.012 0.000 1.119 177 V HN 0.231 nan 8.190 nan 0.000 0.452 178 c N 2.206 120.823 118.600 0.027 0.000 2.256 178 c HA 0.637 5.225 4.570 0.029 0.000 0.333 178 c C 0.713 174.812 174.090 0.014 0.000 1.183 178 c CA 0.161 56.507 56.329 0.027 0.000 1.692 178 c CB -1.037 41.498 42.510 0.041 0.000 2.274 178 c HN 1.009 nan 8.230 nan 0.000 0.509 179 T N 5.201 119.754 114.554 -0.002 0.000 2.767 179 T HA 0.440 4.807 4.350 0.029 0.000 0.288 179 T C -0.290 174.366 174.700 -0.074 0.000 0.963 179 T CA -0.230 61.857 62.100 -0.022 0.000 1.019 179 T CB 1.022 69.880 68.868 -0.016 0.000 0.923 179 T HN 0.479 nan 8.240 nan 0.000 0.468 180 V N 3.322 123.188 119.914 -0.080 0.000 2.378 180 V HA 0.640 4.778 4.120 0.029 0.000 0.288 180 V C 0.834 176.811 176.094 -0.195 0.000 1.016 180 V CA -0.864 61.361 62.300 -0.125 0.000 0.840 180 V CB 1.434 33.243 31.823 -0.023 0.000 0.994 180 V HN 1.011 nan 8.190 nan 0.000 0.431 181 G N 3.037 111.532 108.800 -0.507 0.000 2.547 181 G HA2 0.702 4.679 3.960 0.029 0.000 0.291 181 G HA3 0.702 4.679 3.960 0.029 0.000 0.291 181 G C -0.342 174.529 174.900 -0.050 0.000 1.211 181 G CA -0.105 44.677 45.100 -0.531 0.000 0.950 181 G HN 1.074 nan 8.290 nan 0.000 0.504 182 A N -0.280 122.702 122.820 0.270 0.000 2.337 182 A HA 0.821 5.158 4.320 0.029 0.000 0.329 182 A C 0.214 177.995 177.584 0.329 0.000 1.146 182 A CA -0.071 52.151 52.037 0.309 0.000 0.800 182 A CB 1.434 20.607 19.000 0.288 0.000 1.220 182 A HN 1.663 nan 8.150 nan 0.000 0.472 183 S N 0.707 116.566 115.700 0.264 0.000 2.632 183 S HA 0.790 5.278 4.470 0.029 0.000 0.289 183 S C -0.902 173.847 174.600 0.248 0.000 1.115 183 S CA -0.479 57.818 58.200 0.162 0.000 0.889 183 S CB 1.667 64.946 63.200 0.131 0.000 1.116 183 S HN 0.872 nan 8.310 nan 0.000 0.486 184 D N -0.847 119.610 120.400 0.095 0.000 2.494 184 D HA 0.331 4.989 4.640 0.029 0.000 0.259 184 D C 1.036 176.989 176.300 -0.579 0.000 1.109 184 D CA -1.085 52.878 54.000 -0.061 0.000 1.040 184 D CB 0.618 41.381 40.800 -0.061 0.000 1.175 184 D HN 0.693 nan 8.370 nan 0.000 0.584 185 R N -1.082 118.609 120.500 -1.349 0.000 2.316 185 R HA -0.032 4.326 4.340 0.029 0.000 0.202 185 R C 0.237 175.865 176.300 -1.120 0.000 1.029 185 R CA 0.854 55.831 56.100 -1.872 0.000 1.018 185 R CB -0.578 28.408 30.300 -2.189 0.000 0.888 185 R HN 0.374 nan 8.270 nan 0.000 0.471 186 Y N 1.084 121.150 120.300 -0.389 0.000 2.571 186 Y HA 0.227 4.786 4.550 0.014 0.000 0.275 186 Y C -0.249 175.558 175.900 -0.156 0.000 1.179 186 Y CA -0.801 57.167 58.100 -0.220 0.000 1.242 186 Y CB 0.334 38.686 38.460 -0.181 0.000 1.126 186 Y HN 0.078 nan 8.280 nan 0.000 0.524 187 D N 0.264 120.614 120.400 -0.085 0.000 2.945 187 D HA -0.209 4.449 4.640 0.029 0.000 0.225 187 D C -0.139 176.121 176.300 -0.066 0.000 1.158 187 D CA 0.567 54.535 54.000 -0.053 0.000 0.805 187 D CB -0.924 39.853 40.800 -0.039 0.000 1.098 187 D HN 0.400 nan 8.370 nan 0.000 0.426 188 R N 0.322 120.787 120.500 -0.057 0.000 2.404 188 R HA 0.410 4.768 4.340 0.029 0.000 0.291 188 R C 0.826 177.054 176.300 -0.120 0.000 1.025 188 R CA -0.810 55.241 56.100 -0.082 0.000 0.991 188 R CB 1.364 31.633 30.300 -0.051 0.000 1.053 188 R HN 0.047 nan 8.270 nan 0.000 0.479 189 R N 1.492 121.885 120.500 -0.178 0.000 2.538 189 R HA -0.017 4.341 4.340 0.029 0.000 0.282 189 R C -0.591 175.623 176.300 -0.143 0.000 1.009 189 R CA 0.276 56.265 56.100 -0.184 0.000 1.063 189 R CB 0.461 30.654 30.300 -0.178 0.000 0.945 189 R HN 0.572 nan 8.270 nan 0.000 0.414 190 S N 2.503 118.093 115.700 -0.184 0.000 2.552 190 S HA -0.082 4.406 4.470 0.029 0.000 0.289 190 S C 1.525 175.834 174.600 -0.486 0.000 1.304 190 S CA 0.072 58.015 58.200 -0.428 0.000 1.063 190 S CB 1.299 63.978 63.200 -0.868 0.000 0.848 190 S HN 0.838 nan 8.310 nan 0.000 0.499 191 S N 2.583 118.070 115.700 -0.355 0.000 2.400 191 S HA -0.200 4.287 4.470 0.029 0.000 0.232 191 S C 1.389 175.936 174.600 -0.087 0.000 1.025 191 S CA 1.511 59.628 58.200 -0.138 0.000 0.993 191 S CB -0.739 62.462 63.200 0.001 0.000 0.808 191 S HN 0.833 nan 8.310 nan 0.000 0.478 192 F N 1.532 121.539 119.950 0.094 0.000 2.789 192 F HA 0.501 5.044 4.527 0.026 0.000 0.300 192 F C 0.965 176.823 175.800 0.097 0.000 1.132 192 F CA -0.584 57.466 58.000 0.083 0.000 1.404 192 F CB -0.940 38.096 39.000 0.060 0.000 1.114 192 F HN 0.105 nan 8.300 nan 0.000 0.584 193 S N 1.761 117.338 115.700 -0.205 0.000 2.525 193 S HA 0.081 4.568 4.470 0.029 0.000 0.285 193 S C 0.281 174.988 174.600 0.179 0.000 1.283 193 S CA -0.431 57.813 58.200 0.074 0.000 1.072 193 S CB -0.477 62.759 63.200 0.060 0.000 0.867 193 S HN 0.507 nan 8.310 nan 0.000 0.492 194 N N 2.364 121.122 118.700 0.097 0.000 2.307 194 N HA 0.305 5.062 4.740 0.029 0.000 0.230 194 N C -0.574 174.985 175.510 0.081 0.000 1.297 194 N CA 0.405 53.430 53.050 -0.042 0.000 0.884 194 N CB 0.278 38.672 38.487 -0.155 0.000 1.115 194 N HN 0.735 nan 8.380 nan 0.000 0.436 195 Y N -2.667 117.696 120.300 0.105 0.000 2.896 195 Y HA 0.810 5.377 4.550 0.028 0.000 0.317 195 Y C 0.038 175.999 175.900 0.102 0.000 1.444 195 Y CA -0.913 57.266 58.100 0.132 0.000 1.084 195 Y CB 0.734 39.296 38.460 0.170 0.000 1.382 195 Y HN 0.710 nan 8.280 nan 0.000 0.471 196 G N -0.286 108.731 108.800 0.361 0.000 2.392 196 G HA2 0.196 4.174 3.960 0.029 0.000 0.677 196 G HA3 0.196 4.174 3.960 0.029 0.000 0.677 196 G C 0.296 175.280 174.900 0.139 0.000 1.334 196 G CA -0.139 45.098 45.100 0.228 0.000 0.961 196 G HN 1.552 nan 8.290 nan 0.000 0.616 197 S N -1.213 114.548 115.700 0.102 0.000 2.402 197 S HA -0.136 4.351 4.470 0.029 0.000 0.233 197 S C 2.348 176.978 174.600 0.050 0.000 1.030 197 S CA 2.364 60.602 58.200 0.064 0.000 1.003 197 S CB -0.145 63.085 63.200 0.050 0.000 0.813 197 S HN 1.872 nan 8.310 nan 0.000 0.477 198 V N 0.706 120.649 119.914 0.049 0.000 2.970 198 V HA 0.184 4.322 4.120 0.029 0.000 0.260 198 V C 0.668 176.773 176.094 0.018 0.000 1.100 198 V CA 0.536 62.859 62.300 0.038 0.000 1.122 198 V CB -0.742 31.110 31.823 0.049 0.000 0.721 198 V HN 0.412 nan 8.190 nan 0.000 0.483 199 L N 0.993 122.220 121.223 0.007 0.000 2.456 199 L HA 0.143 4.500 4.340 0.029 0.000 0.272 199 L C 1.303 178.157 176.870 -0.025 0.000 1.189 199 L CA 0.996 55.806 54.840 -0.050 0.000 0.846 199 L CB 0.347 42.338 42.059 -0.114 0.000 1.111 199 L HN 0.234 nan 8.230 nan 0.000 0.475 200 D N 1.916 122.289 120.400 -0.045 0.000 2.422 200 D HA 0.242 4.900 4.640 0.029 0.000 0.218 200 D C -0.006 176.299 176.300 0.010 0.000 1.047 200 D CA 0.590 54.588 54.000 -0.002 0.000 0.885 200 D CB 1.270 42.077 40.800 0.012 0.000 1.035 200 D HN 0.280 nan 8.370 nan 0.000 0.502 201 I N -0.783 119.754 120.570 -0.055 0.000 2.897 201 I HA 0.289 4.476 4.170 0.029 0.000 0.299 201 I C -2.026 174.002 176.117 -0.147 0.000 1.527 201 I CA -0.693 60.614 61.300 0.012 0.000 0.979 201 I CB 1.970 40.002 38.000 0.055 0.000 1.360 201 I HN -0.350 nan 8.210 nan 0.000 0.495 202 F N 3.178 123.163 119.950 0.059 0.000 2.480 202 F HA 0.862 5.407 4.527 0.029 0.000 0.329 202 F C 0.722 176.549 175.800 0.045 0.000 1.091 202 F CA -0.175 57.857 58.000 0.054 0.000 0.972 202 F CB 2.194 41.222 39.000 0.047 0.000 1.150 202 F HN 0.497 nan 8.300 nan 0.000 0.467 203 G N 1.584 110.497 108.800 0.189 0.000 2.680 203 G HA2 0.629 4.607 3.960 0.029 0.000 0.290 203 G HA3 0.629 4.607 3.960 0.029 0.000 0.290 203 G C -3.254 171.637 174.900 -0.015 0.000 1.355 203 G CA -2.137 42.996 45.100 0.054 0.000 0.903 203 G HN 0.227 nan 8.290 nan 0.000 0.474 204 P HA 0.204 nan 4.420 nan 0.000 0.263 204 P C 0.625 177.832 177.300 -0.156 0.000 1.195 204 P CA 0.565 63.444 63.100 -0.368 0.000 0.762 204 P CB 1.232 32.199 31.700 -1.221 0.000 0.799 205 G N 1.661 110.573 108.800 0.186 0.000 3.314 205 G HA2 0.045 4.023 3.960 0.029 0.000 0.230 205 G HA3 0.045 4.023 3.960 0.029 0.000 0.230 205 G C -0.163 175.005 174.900 0.446 0.000 1.058 205 G CA 0.107 45.389 45.100 0.304 0.000 0.926 205 G HN 0.419 nan 8.290 nan 0.000 0.564 206 T N 1.569 116.430 114.554 0.513 0.000 2.767 206 T HA 0.485 4.852 4.350 0.029 0.000 0.284 206 T C 0.393 175.405 174.700 0.520 0.000 0.973 206 T CA 0.115 62.505 62.100 0.483 0.000 0.996 206 T CB 1.320 70.396 68.868 0.346 0.000 0.927 206 T HN 0.255 nan 8.240 nan 0.000 0.456 207 S N 2.386 118.302 115.700 0.359 0.000 3.766 207 S HA -0.107 4.380 4.470 0.029 0.000 0.416 207 S C -0.070 174.761 174.600 0.384 0.000 0.902 207 S CA -0.160 58.233 58.200 0.322 0.000 1.283 207 S CB -1.169 62.200 63.200 0.281 0.000 0.891 207 S HN 0.580 nan 8.310 nan 0.000 0.556 208 I N 1.980 122.699 120.570 0.248 0.000 2.307 208 I HA 0.348 4.535 4.170 0.029 0.000 0.289 208 I C 0.242 176.464 176.117 0.176 0.000 1.021 208 I CA -0.656 60.739 61.300 0.158 0.000 1.224 208 I CB 1.114 39.229 38.000 0.190 0.000 1.376 208 I HN 0.392 nan 8.210 nan 0.000 0.470 209 L N 6.760 128.021 121.223 0.064 0.000 2.319 209 L HA 0.502 4.859 4.340 0.029 0.000 0.280 209 L C 0.204 176.895 176.870 -0.299 0.000 1.099 209 L CA 1.030 55.853 54.840 -0.028 0.000 0.828 209 L CB 0.987 43.053 42.059 0.012 0.000 1.150 209 L HN 0.731 nan 8.230 nan 0.000 0.442 210 S N 1.716 117.066 115.700 -0.584 0.000 2.757 210 S HA 0.619 5.107 4.470 0.029 0.000 0.285 210 S C -0.731 173.386 174.600 -0.805 0.000 1.196 210 S CA -0.070 57.550 58.200 -0.967 0.000 0.856 210 S CB 0.778 63.256 63.200 -1.204 0.000 1.212 210 S HN 0.900 nan 8.310 nan 0.000 0.516 211 T N 0.519 114.688 114.554 -0.642 0.000 2.903 211 T HA 0.375 4.742 4.350 0.029 0.000 0.314 211 T C -0.364 174.395 174.700 0.099 0.000 1.078 211 T CA -0.223 61.643 62.100 -0.390 0.000 1.114 211 T CB 0.329 68.782 68.868 -0.692 0.000 0.987 211 T HN 0.555 nan 8.240 nan 0.000 0.548 212 W N 2.194 123.496 121.300 0.002 0.000 3.038 212 W HA 0.507 5.187 4.660 0.033 0.000 0.347 212 W C -0.463 176.155 176.519 0.164 0.000 1.219 212 W CA -1.607 55.797 57.345 0.099 0.000 1.142 212 W CB 1.599 31.104 29.460 0.075 0.000 1.484 212 W HN 0.903 nan 8.180 nan 0.000 0.586 213 I N 0.593 121.018 120.570 -0.241 0.000 3.138 213 I HA 0.520 4.707 4.170 0.029 0.000 0.288 213 I C 1.171 177.354 176.117 0.110 0.000 1.148 213 I CA 0.822 62.079 61.300 -0.071 0.000 1.315 213 I CB 0.081 37.948 38.000 -0.221 0.000 1.426 213 I HN 0.756 nan 8.210 nan 0.000 0.615 214 G N 1.680 110.512 108.800 0.054 0.000 2.153 214 G HA2 -0.083 3.895 3.960 0.029 0.000 0.252 214 G HA3 -0.083 3.895 3.960 0.029 0.000 0.252 214 G C 0.975 175.863 174.900 -0.019 0.000 0.994 214 G CA 0.327 45.452 45.100 0.042 0.000 0.698 214 G HN 2.203 nan 8.290 nan 0.000 0.521 215 G N -1.405 107.332 108.800 -0.104 0.000 2.249 215 G HA2 0.100 4.077 3.960 0.029 0.000 0.273 215 G HA3 0.100 4.077 3.960 0.029 0.000 0.273 215 G C 0.726 175.471 174.900 -0.258 0.000 1.036 215 G CA 1.562 46.361 45.100 -0.503 0.000 0.824 215 G HN 2.336 nan 8.290 nan 0.000 0.504 216 S N -1.389 114.376 115.700 0.108 0.000 2.753 216 S HA 0.939 5.426 4.470 0.029 0.000 0.302 216 S C 0.040 174.800 174.600 0.267 0.000 1.104 216 S CA 0.325 58.629 58.200 0.173 0.000 0.968 216 S CB 2.272 65.568 63.200 0.160 0.000 1.278 216 S HN 1.584 nan 8.310 nan 0.000 0.549 217 T N -1.873 112.751 114.554 0.117 0.000 2.883 217 T HA 0.856 5.224 4.350 0.029 0.000 0.301 217 T C -0.993 173.673 174.700 -0.057 0.000 1.158 217 T CA -0.921 61.168 62.100 -0.018 0.000 1.007 217 T CB 1.679 70.432 68.868 -0.192 0.000 1.186 217 T HN 0.814 nan 8.240 nan 0.000 0.499 218 R N -0.230 120.224 120.500 -0.076 0.000 2.692 218 R HA 0.680 5.038 4.340 0.029 0.000 0.269 218 R C -1.373 174.916 176.300 -0.018 0.000 1.030 218 R CA -0.768 55.245 56.100 -0.146 0.000 0.882 218 R CB 2.204 32.236 30.300 -0.446 0.000 1.250 218 R HN 0.749 nan 8.270 nan 0.000 0.465 219 S N 1.958 117.622 115.700 -0.059 0.000 2.429 219 S HA 0.715 5.202 4.470 0.029 0.000 0.302 219 S C -0.314 174.234 174.600 -0.087 0.000 1.115 219 S CA -0.610 57.602 58.200 0.019 0.000 1.095 219 S CB 0.091 63.314 63.200 0.037 0.000 0.987 219 S HN 0.453 nan 8.310 nan 0.000 0.474 220 I N 1.062 121.568 120.570 -0.108 0.000 3.343 220 I HA 0.790 4.977 4.170 0.029 0.000 0.315 220 I C -0.747 175.341 176.117 -0.050 0.000 1.153 220 I CA -0.958 60.236 61.300 -0.178 0.000 0.952 220 I CB 2.046 39.829 38.000 -0.362 0.000 1.287 220 I HN 0.413 nan 8.210 nan 0.000 0.472 221 S N -0.041 115.621 115.700 -0.063 0.000 2.548 221 S HA 0.977 5.464 4.470 0.029 0.000 0.286 221 S C -0.361 174.129 174.600 -0.183 0.000 1.098 221 S CA -0.318 57.884 58.200 0.004 0.000 0.930 221 S CB 1.768 65.016 63.200 0.079 0.000 1.070 221 S HN 1.327 nan 8.310 nan 0.000 0.480 222 G N 0.330 109.100 108.800 -0.051 0.000 2.347 222 G HA2 0.302 4.280 3.960 0.029 0.000 0.303 222 G HA3 0.302 4.280 3.960 0.029 0.000 0.303 222 G C 0.342 175.396 174.900 0.257 0.000 1.481 222 G CA -0.015 44.981 45.100 -0.173 0.000 0.914 222 G HN 0.726 nan 8.290 nan 0.000 0.638 223 T N -1.735 113.010 114.554 0.318 0.000 2.929 223 T HA -0.047 4.321 4.350 0.029 0.000 0.271 223 T C 2.324 177.118 174.700 0.157 0.000 1.085 223 T CA 2.254 64.500 62.100 0.244 0.000 1.125 223 T CB -0.146 68.829 68.868 0.179 0.000 0.874 223 T HN 0.498 nan 8.240 nan 0.000 0.494 224 S N 1.165 116.949 115.700 0.140 0.000 2.400 224 S HA -0.029 4.458 4.470 0.029 0.000 0.232 224 S C 1.756 176.412 174.600 0.092 0.000 1.025 224 S CA 1.460 59.740 58.200 0.133 0.000 0.993 224 S CB -0.381 62.953 63.200 0.223 0.000 0.808 224 S HN 0.402 nan 8.310 nan 0.000 0.478 225 M N 0.349 120.029 119.600 0.132 0.000 2.466 225 M HA 0.318 4.815 4.480 0.029 0.000 0.265 225 M C 2.144 178.595 176.300 0.252 0.000 1.122 225 M CA 0.658 56.060 55.300 0.171 0.000 1.157 225 M CB -0.722 31.999 32.600 0.202 0.000 1.352 225 M HN 0.251 nan 8.290 nan 0.000 0.464 226 A N -0.453 122.501 122.820 0.224 0.000 1.898 226 A HA -0.132 4.205 4.320 0.029 0.000 0.216 226 A C 2.239 179.932 177.584 0.182 0.000 1.181 226 A CA 2.222 54.379 52.037 0.201 0.000 0.620 226 A CB -1.270 17.820 19.000 0.150 0.000 0.819 226 A HN 0.442 nan 8.150 nan 0.000 0.442 227 T N 0.968 115.599 114.554 0.128 0.000 2.635 227 T HA -0.119 4.248 4.350 0.029 0.000 0.267 227 T C -0.228 174.518 174.700 0.077 0.000 1.040 227 T CA 1.915 64.069 62.100 0.090 0.000 1.156 227 T CB -1.280 67.635 68.868 0.078 0.000 0.863 227 T HN 0.512 nan 8.240 nan 0.000 0.430 228 P HA -0.109 nan 4.420 nan 0.000 0.222 228 P C 1.157 178.414 177.300 -0.072 0.000 1.147 228 P CA 1.221 64.305 63.100 -0.026 0.000 0.790 228 P CB -0.205 31.445 31.700 -0.083 0.000 0.780 229 H N -0.311 118.732 119.070 -0.044 0.000 2.326 229 H HA -0.042 4.531 4.556 0.027 0.000 0.301 229 H C 2.062 177.375 175.328 -0.025 0.000 1.081 229 H CA 1.248 57.253 56.048 -0.072 0.000 1.334 229 H CB -0.547 29.159 29.762 -0.092 0.000 1.385 229 H HN -0.005 nan 8.280 nan 0.000 0.504 230 V N 1.137 121.136 119.914 0.142 0.000 2.358 230 V HA -0.214 3.924 4.120 0.029 0.000 0.246 230 V C 2.853 178.998 176.094 0.084 0.000 1.047 230 V CA 1.397 63.761 62.300 0.107 0.000 1.035 230 V CB -0.959 30.920 31.823 0.094 0.000 0.658 230 V HN 0.435 nan 8.190 nan 0.000 0.452 231 A N 0.768 123.626 122.820 0.064 0.000 1.865 231 A HA -0.132 4.206 4.320 0.029 0.000 0.217 231 A C 2.455 180.066 177.584 0.045 0.000 1.191 231 A CA 2.130 54.200 52.037 0.054 0.000 0.623 231 A CB -1.404 17.622 19.000 0.044 0.000 0.826 231 A HN 0.518 nan 8.150 nan 0.000 0.444 232 G N -0.233 108.574 108.800 0.012 0.000 2.440 232 G HA2 -0.201 3.776 3.960 0.029 0.000 0.218 232 G HA3 -0.201 3.776 3.960 0.029 0.000 0.218 232 G C 1.491 176.427 174.900 0.060 0.000 1.154 232 G CA 1.306 46.407 45.100 0.001 0.000 0.767 232 G HN 0.525 nan 8.290 nan 0.000 0.552 233 L N 1.475 122.740 121.223 0.071 0.000 2.042 233 L HA 0.073 4.431 4.340 0.029 0.000 0.210 233 L C 3.034 180.019 176.870 0.193 0.000 1.076 233 L CA 2.216 57.135 54.840 0.131 0.000 0.749 233 L CB -0.838 41.297 42.059 0.128 0.000 0.893 233 L HN 0.249 nan 8.230 nan 0.000 0.432 234 A N -0.496 122.406 122.820 0.136 0.000 1.877 234 A HA -0.095 4.243 4.320 0.029 0.000 0.216 234 A C 2.481 180.120 177.584 0.092 0.000 1.186 234 A CA 1.936 54.041 52.037 0.113 0.000 0.620 234 A CB -1.260 17.793 19.000 0.089 0.000 0.822 234 A HN 0.586 nan 8.150 nan 0.000 0.443 235 A N -1.271 121.603 122.820 0.089 0.000 1.883 235 A HA -0.187 4.150 4.320 0.029 0.000 0.217 235 A C 2.173 179.806 177.584 0.081 0.000 1.186 235 A CA 1.860 53.937 52.037 0.067 0.000 0.624 235 A CB -0.950 18.081 19.000 0.051 0.000 0.822 235 A HN 0.836 nan 8.150 nan 0.000 0.444 236 Y N 0.402 120.700 120.300 -0.003 0.000 2.145 236 Y HA -0.156 4.414 4.550 0.032 0.000 0.286 236 Y C 1.908 177.803 175.900 -0.008 0.000 1.145 236 Y CA 1.997 60.096 58.100 -0.002 0.000 1.148 236 Y CB -0.278 38.194 38.460 0.020 0.000 0.981 236 Y HN 0.206 nan 8.280 nan 0.000 0.507 237 L N -0.586 120.672 121.223 0.058 0.000 2.156 237 L HA -0.201 4.156 4.340 0.029 0.000 0.208 237 L C 2.389 179.154 176.870 -0.174 0.000 1.095 237 L CA 1.240 56.023 54.840 -0.095 0.000 0.770 237 L CB -0.407 41.654 42.059 0.003 0.000 0.914 237 L HN 0.344 nan 8.230 nan 0.000 0.439 238 M N -0.689 118.850 119.600 -0.101 0.000 2.156 238 M HA -0.139 4.359 4.480 0.029 0.000 0.264 238 M C 2.448 178.684 176.300 -0.107 0.000 1.067 238 M CA 2.139 57.382 55.300 -0.097 0.000 1.131 238 M CB -0.553 32.022 32.600 -0.043 0.000 1.368 238 M HN 0.353 nan 8.290 nan 0.000 0.416 239 T N -0.597 113.890 114.554 -0.113 0.000 2.833 239 T HA -0.095 4.273 4.350 0.029 0.000 0.269 239 T C 1.687 176.292 174.700 -0.158 0.000 1.054 239 T CA 0.991 63.021 62.100 -0.116 0.000 1.135 239 T CB -0.701 68.103 68.868 -0.107 0.000 0.869 239 T HN 0.351 nan 8.240 nan 0.000 0.466 240 L N 0.820 121.898 121.223 -0.241 0.000 2.465 240 L HA 0.200 4.557 4.340 0.029 0.000 0.224 240 L C 2.221 178.999 176.870 -0.153 0.000 1.145 240 L CA 0.754 55.457 54.840 -0.229 0.000 0.834 240 L CB -0.817 41.044 42.059 -0.329 0.000 0.944 240 L HN 0.685 nan 8.230 nan 0.000 0.451 241 G N -0.481 108.231 108.800 -0.146 0.000 2.143 241 G HA2 -0.276 3.701 3.960 0.029 0.000 0.249 241 G HA3 -0.276 3.701 3.960 0.029 0.000 0.249 241 G C 1.055 175.869 174.900 -0.144 0.000 0.981 241 G CA 0.335 45.365 45.100 -0.117 0.000 0.665 241 G HN 0.208 nan 8.290 nan 0.000 0.528 242 K N -0.535 119.734 120.400 -0.218 0.000 2.217 242 K HA 0.112 4.450 4.320 0.029 0.000 0.202 242 K C 1.242 177.561 176.600 -0.468 0.000 1.051 242 K CA 1.495 57.586 56.287 -0.326 0.000 0.952 242 K CB 0.087 32.322 32.500 -0.442 0.000 0.736 242 K HN 0.520 nan 8.250 nan 0.000 0.453 243 T N -0.693 113.634 114.554 -0.380 0.000 2.665 243 T HA 0.294 4.661 4.350 0.029 0.000 0.303 243 T C -1.346 173.268 174.700 -0.143 0.000 1.334 243 T CA -0.523 61.399 62.100 -0.297 0.000 1.011 243 T CB 1.653 70.256 68.868 -0.442 0.000 1.573 243 T HN 0.248 nan 8.240 nan 0.000 0.492 244 T N -1.241 113.267 114.554 -0.076 0.000 2.804 244 T HA 0.754 5.121 4.350 0.029 0.000 0.290 244 T C 1.433 176.127 174.700 -0.009 0.000 1.099 244 T CA 0.016 62.094 62.100 -0.036 0.000 1.011 244 T CB 0.974 69.829 68.868 -0.022 0.000 1.291 244 T HN 0.763 nan 8.240 nan 0.000 0.523 245 A N 0.407 123.229 122.820 0.002 0.000 1.933 245 A HA 0.263 4.600 4.320 0.029 0.000 0.218 245 A C 2.504 180.101 177.584 0.021 0.000 1.175 245 A CA 1.974 54.021 52.037 0.016 0.000 0.628 245 A CB -1.514 17.496 19.000 0.017 0.000 0.814 245 A HN 1.337 nan 8.150 nan 0.000 0.444 246 A N -0.222 122.607 122.820 0.016 0.000 2.014 246 A HA 0.038 4.376 4.320 0.029 0.000 0.218 246 A C 2.166 179.770 177.584 0.033 0.000 1.163 246 A CA 1.984 54.033 52.037 0.020 0.000 0.652 246 A CB -0.447 18.562 19.000 0.014 0.000 0.808 246 A HN 0.953 nan 8.150 nan 0.000 0.449 247 S N -1.913 113.811 115.700 0.039 0.000 2.603 247 S HA 0.519 5.007 4.470 0.029 0.000 0.232 247 S C 1.653 176.314 174.600 0.102 0.000 1.016 247 S CA 0.540 58.779 58.200 0.065 0.000 0.976 247 S CB 0.211 63.447 63.200 0.061 0.000 0.921 247 S HN 0.648 nan 8.310 nan 0.000 0.516 248 A N 1.131 124.000 122.820 0.081 0.000 1.930 248 A HA -0.045 4.292 4.320 0.029 0.000 0.217 248 A C 2.340 180.019 177.584 0.159 0.000 1.175 248 A CA 1.303 53.407 52.037 0.112 0.000 0.627 248 A CB -1.429 17.612 19.000 0.068 0.000 0.815 248 A HN 0.661 nan 8.150 nan 0.000 0.443 249 c N -0.468 118.200 118.600 0.112 0.000 2.413 249 c HA -0.102 4.485 4.570 0.029 0.000 0.276 249 c C 2.875 177.030 174.090 0.109 0.000 1.236 249 c CA 1.438 57.828 56.329 0.102 0.000 1.735 249 c CB -1.327 41.224 42.510 0.069 0.000 2.031 249 c HN 0.657 nan 8.230 nan 0.000 0.474 250 R N -1.327 119.237 120.500 0.106 0.000 2.083 250 R HA -0.160 4.197 4.340 0.029 0.000 0.237 250 R C 2.241 178.610 176.300 0.115 0.000 1.137 250 R CA 2.241 58.398 56.100 0.096 0.000 0.951 250 R CB -0.760 29.593 30.300 0.087 0.000 0.851 250 R HN 0.781 nan 8.270 nan 0.000 0.434 251 Y N 1.175 121.504 120.300 0.048 0.000 2.165 251 Y HA -0.223 4.344 4.550 0.028 0.000 0.286 251 Y C 1.943 177.883 175.900 0.067 0.000 1.155 251 Y CA 1.602 59.734 58.100 0.053 0.000 1.164 251 Y CB -0.097 38.392 38.460 0.048 0.000 0.978 251 Y HN -0.023 nan 8.280 nan 0.000 0.513 252 I N -0.125 120.570 120.570 0.208 0.000 2.179 252 I HA -0.324 3.863 4.170 0.029 0.000 0.242 252 I C 2.680 178.831 176.117 0.057 0.000 1.088 252 I CA 1.183 62.569 61.300 0.144 0.000 1.357 252 I CB -0.718 37.391 38.000 0.182 0.000 1.051 252 I HN 0.340 nan 8.210 nan 0.000 0.409 253 A N 0.481 123.335 122.820 0.058 0.000 1.902 253 A HA -0.256 4.081 4.320 0.029 0.000 0.217 253 A C 1.934 179.522 177.584 0.006 0.000 1.181 253 A CA 2.162 54.226 52.037 0.046 0.000 0.623 253 A CB -0.652 18.378 19.000 0.050 0.000 0.818 253 A HN 0.338 nan 8.150 nan 0.000 0.443 254 D N -0.454 119.918 120.400 -0.047 0.000 2.149 254 D HA -0.108 4.549 4.640 0.029 0.000 0.198 254 D C 1.944 178.176 176.300 -0.113 0.000 0.990 254 D CA 2.055 56.001 54.000 -0.090 0.000 0.839 254 D CB -0.379 40.328 40.800 -0.156 0.000 0.948 254 D HN 0.624 nan 8.370 nan 0.000 0.460 255 T N -2.473 111.976 114.554 -0.176 0.000 3.105 255 T HA 0.557 4.924 4.350 0.029 0.000 0.253 255 T C 0.707 175.464 174.700 0.095 0.000 1.047 255 T CA -0.201 61.830 62.100 -0.117 0.000 0.944 255 T CB 0.196 68.871 68.868 -0.321 0.000 1.016 255 T HN 0.093 nan 8.240 nan 0.000 0.544 256 A N 1.807 124.685 122.820 0.098 0.000 2.406 256 A HA 0.398 4.735 4.320 0.029 0.000 0.243 256 A C 0.233 177.911 177.584 0.156 0.000 1.082 256 A CA -0.539 51.600 52.037 0.170 0.000 0.786 256 A CB -0.302 18.772 19.000 0.123 0.000 1.029 256 A HN 0.614 nan 8.150 nan 0.000 0.495 257 N N 0.506 119.271 118.700 0.108 0.000 2.483 257 N HA 0.276 5.033 4.740 0.029 0.000 0.264 257 N C -0.646 174.872 175.510 0.014 0.000 1.197 257 N CA 0.439 53.479 53.050 -0.017 0.000 0.927 257 N CB 0.503 38.921 38.487 -0.115 0.000 1.065 257 N HN 0.516 nan 8.380 nan 0.000 0.461 258 K N 1.032 121.433 120.400 0.001 0.000 2.292 258 K HA 0.406 4.744 4.320 0.029 0.000 0.257 258 K C 0.453 177.048 176.600 -0.009 0.000 0.940 258 K CA -0.814 55.479 56.287 0.009 0.000 0.811 258 K CB 1.987 34.496 32.500 0.015 0.000 1.120 258 K HN 0.696 nan 8.250 nan 0.000 0.428 259 G N 2.290 111.082 108.800 -0.012 0.000 2.153 259 G HA2 -0.234 3.744 3.960 0.029 0.000 0.252 259 G HA3 -0.234 3.744 3.960 0.029 0.000 0.252 259 G C 0.075 174.954 174.900 -0.036 0.000 0.994 259 G CA 0.343 45.429 45.100 -0.023 0.000 0.698 259 G HN 0.745 nan 8.290 nan 0.000 0.521 260 D N -0.448 119.925 120.400 -0.045 0.000 2.389 260 D HA 0.181 4.839 4.640 0.029 0.000 0.206 260 D C 1.550 177.809 176.300 -0.069 0.000 1.055 260 D CA 0.093 54.063 54.000 -0.050 0.000 0.856 260 D CB 0.413 41.184 40.800 -0.048 0.000 0.957 260 D HN 0.461 nan 8.370 nan 0.000 0.509 261 L N 1.317 122.477 121.223 -0.104 0.000 2.350 261 L HA 0.218 4.575 4.340 0.029 0.000 0.275 261 L C 0.875 177.662 176.870 -0.139 0.000 1.099 261 L CA -0.398 54.349 54.840 -0.156 0.000 0.808 261 L CB 1.335 43.216 42.059 -0.298 0.000 1.149 261 L HN -0.099 nan 8.230 nan 0.000 0.442 262 S N 0.907 116.530 115.700 -0.128 0.000 2.690 262 S HA 0.314 4.801 4.470 0.029 0.000 0.291 262 S C 0.357 174.881 174.600 -0.126 0.000 1.138 262 S CA -0.657 57.481 58.200 -0.103 0.000 1.013 262 S CB 1.423 64.579 63.200 -0.074 0.000 1.053 262 S HN 0.727 nan 8.310 nan 0.000 0.539 263 N N -0.338 118.302 118.700 -0.099 0.000 2.721 263 N HA -0.129 4.628 4.740 0.029 0.000 0.249 263 N C -0.944 174.490 175.510 -0.128 0.000 1.072 263 N CA 0.406 53.395 53.050 -0.101 0.000 0.710 263 N CB -1.434 36.997 38.487 -0.093 0.000 0.993 263 N HN 0.645 nan 8.380 nan 0.000 0.547 264 I N 1.206 121.698 120.570 -0.131 0.000 2.337 264 I HA 0.261 4.448 4.170 0.029 0.000 0.291 264 I C -1.438 174.639 176.117 -0.067 0.000 1.046 264 I CA -1.835 59.393 61.300 -0.120 0.000 1.324 264 I CB 0.306 38.223 38.000 -0.137 0.000 1.409 264 I HN 0.050 nan 8.210 nan 0.000 0.494 265 P HA 0.019 nan 4.420 nan 0.000 0.269 265 P C -0.204 177.121 177.300 0.042 0.000 1.209 265 P CA -0.264 62.777 63.100 -0.098 0.000 0.776 265 P CB 0.318 31.816 31.700 -0.336 0.000 0.876 266 F N 2.265 122.186 119.950 -0.049 0.000 2.612 266 F HA 0.237 4.781 4.527 0.029 0.000 0.389 266 F C 1.593 177.408 175.800 0.025 0.000 1.055 266 F CA 2.141 60.135 58.000 -0.009 0.000 1.232 266 F CB -0.285 38.709 39.000 -0.010 0.000 1.044 266 F HN 0.655 nan 8.300 nan 0.000 0.560 267 G N 2.846 111.364 108.800 -0.470 0.000 2.194 267 G HA2 -0.230 3.747 3.960 0.029 0.000 0.236 267 G HA3 -0.230 3.747 3.960 0.029 0.000 0.236 267 G C 0.277 175.133 174.900 -0.073 0.000 0.987 267 G CA 0.056 44.990 45.100 -0.276 0.000 0.635 267 G HN 0.837 nan 8.290 nan 0.000 0.520 268 T N 1.638 116.188 114.554 -0.006 0.000 2.875 268 T HA 0.564 4.931 4.350 0.029 0.000 0.284 268 T C 0.847 175.602 174.700 0.092 0.000 0.995 268 T CA 0.148 62.313 62.100 0.108 0.000 1.060 268 T CB 2.053 71.057 68.868 0.226 0.000 0.967 268 T HN 1.355 nan 8.240 nan 0.000 0.476 269 V N 2.154 122.152 119.914 0.140 0.000 2.763 269 V HA 0.207 4.344 4.120 0.029 0.000 0.306 269 V C 0.413 176.622 176.094 0.192 0.000 1.059 269 V CA -0.418 61.962 62.300 0.133 0.000 1.138 269 V CB 0.031 31.933 31.823 0.132 0.000 0.940 269 V HN 0.958 nan 8.190 nan 0.000 0.489 270 N N 4.003 122.754 118.700 0.085 0.000 3.091 270 N HA 0.577 5.335 4.740 0.029 0.000 0.255 270 N C -1.128 174.416 175.510 0.057 0.000 1.204 270 N CA -0.483 52.581 53.050 0.022 0.000 0.990 270 N CB 0.141 38.609 38.487 -0.032 0.000 1.260 270 N HN 0.780 nan 8.380 nan 0.000 0.502 271 L N 2.303 123.619 121.223 0.155 0.000 2.438 271 L HA 0.519 4.877 4.340 0.029 0.000 0.270 271 L C -1.295 175.702 176.870 0.212 0.000 0.972 271 L CA -0.998 53.932 54.840 0.150 0.000 0.831 271 L CB 2.027 44.172 42.059 0.144 0.000 1.273 271 L HN 0.227 nan 8.230 nan 0.000 0.405 272 L N 3.065 124.378 121.223 0.149 0.000 2.333 272 L HA 0.790 5.148 4.340 0.029 0.000 0.280 272 L C 0.253 177.226 176.870 0.172 0.000 1.004 272 L CA -0.170 54.768 54.840 0.164 0.000 0.820 272 L CB 1.665 43.781 42.059 0.096 0.000 1.247 272 L HN 0.705 nan 8.230 nan 0.000 0.416 273 A N 4.265 127.191 122.820 0.177 0.000 2.565 273 A HA 0.310 4.648 4.320 0.029 0.000 0.237 273 A C -1.175 176.566 177.584 0.263 0.000 1.053 273 A CA 0.555 52.705 52.037 0.188 0.000 0.755 273 A CB -0.340 18.748 19.000 0.148 0.000 0.980 273 A HN 0.817 nan 8.150 nan 0.000 0.506 274 Y N 1.834 122.200 120.300 0.109 0.000 2.442 274 Y HA 0.309 4.876 4.550 0.029 0.000 0.330 274 Y C 0.484 176.482 175.900 0.164 0.000 1.100 274 Y CA -1.038 57.136 58.100 0.124 0.000 1.034 274 Y CB 1.097 39.620 38.460 0.104 0.000 1.285 274 Y HN 0.817 nan 8.280 nan 0.000 0.440 275 N N 3.026 121.635 118.700 -0.152 0.000 2.412 275 N HA -0.043 4.714 4.740 0.029 0.000 0.184 275 N C -0.544 174.822 175.510 -0.241 0.000 1.101 275 N CA 0.480 53.480 53.050 -0.084 0.000 0.881 275 N CB -0.085 38.405 38.487 0.005 0.000 0.969 275 N HN 0.748 nan 8.380 nan 0.000 0.459 276 N N -0.103 117.975 118.700 -1.037 0.000 2.708 276 N HA -0.267 4.490 4.740 0.029 0.000 0.249 276 N C -1.203 174.242 175.510 -0.107 0.000 1.097 276 N CA 0.605 53.241 53.050 -0.690 0.000 0.710 276 N CB -1.306 37.010 38.487 -0.285 0.000 1.032 276 N HN 0.513 nan 8.380 nan 0.000 0.551 277 Y N 1.420 121.651 120.300 -0.116 0.000 2.402 277 Y HA 0.303 4.870 4.550 0.027 0.000 0.333 277 Y C 0.558 176.476 175.900 0.030 0.000 1.076 277 Y CA 0.135 58.258 58.100 0.038 0.000 1.299 277 Y CB 0.416 38.945 38.460 0.115 0.000 1.197 277 Y HN 0.219 nan 8.280 nan 0.000 0.517 278 Q N 5.719 125.202 119.800 -0.527 0.000 2.430 278 Q HA 0.748 5.106 4.340 0.029 0.000 0.245 278 Q C 0.173 175.613 176.000 -0.933 0.000 1.021 278 Q CA -0.353 55.131 55.803 -0.531 0.000 0.867 278 Q CB 0.339 nan 28.738 nan 0.000 1.210 278 Q HN 1.137 nan 8.270 nan 0.000 0.487 279 A N 0.000 122.287 122.820 -0.889 0.000 2.254 279 A HA 0.000 4.337 4.320 0.029 0.000 0.244 279 A CA 0.000 51.672 52.037 -0.608 0.000 0.836 279 A CB 0.000 18.807 19.000 -0.321 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486