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 3dvs_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 0.000 177.338 177.584 -0.411 0.000 1.274 1 A CA 0.000 51.734 52.037 -0.506 0.000 0.836 1 A CB 0.000 18.396 19.000 -1.007 0.000 0.831 2 A N 0.870 123.575 122.820 -0.192 0.000 2.359 2 A HA 0.748 5.084 4.320 0.027 0.000 0.303 2 A C -0.649 176.913 177.584 -0.036 0.000 1.066 2 A CA -0.268 51.749 52.037 -0.033 0.000 0.730 2 A CB 1.327 20.432 19.000 0.175 0.000 1.211 2 A HN 1.017 nan 8.150 nan 0.000 0.439 3 Q N 2.414 122.210 119.800 -0.006 0.000 2.400 3 Q HA 0.450 4.806 4.340 0.027 0.000 0.255 3 Q C -0.051 175.948 176.000 -0.002 0.000 1.008 3 Q CA -0.424 55.410 55.803 0.052 0.000 0.841 3 Q CB 0.811 29.647 28.738 0.163 0.000 1.220 3 Q HN 0.843 nan 8.270 nan 0.000 0.474 4 T N 1.253 115.806 114.554 -0.002 0.000 2.899 4 T HA 0.182 4.548 4.350 0.027 0.000 0.295 4 T C 0.451 175.153 174.700 0.004 0.000 1.033 4 T CA -0.459 61.639 62.100 -0.003 0.000 1.084 4 T CB 0.458 69.335 68.868 0.015 0.000 0.979 4 T HN 0.820 nan 8.240 nan 0.000 0.532 5 N N -0.175 118.532 118.700 0.012 0.000 2.716 5 N HA -0.168 4.588 4.740 0.027 0.000 0.250 5 N C 0.196 175.718 175.510 0.020 0.000 1.033 5 N CA 0.810 53.874 53.050 0.023 0.000 0.727 5 N CB -1.595 36.907 38.487 0.025 0.000 0.950 5 N HN 1.099 nan 8.380 nan 0.000 0.541 6 A N 0.307 123.137 122.820 0.017 0.000 2.366 6 A HA 0.512 4.848 4.320 0.027 0.000 0.249 6 A C -1.711 175.887 177.584 0.023 0.000 1.084 6 A CA -0.848 51.192 52.037 0.004 0.000 0.794 6 A CB 0.127 19.140 19.000 0.022 0.000 1.034 6 A HN 0.015 nan 8.150 nan 0.000 0.491 7 P HA -0.076 nan 4.420 nan 0.000 0.266 7 P C 1.045 178.336 177.300 -0.015 0.000 1.193 7 P CA -0.101 63.014 63.100 0.025 0.000 0.770 7 P CB 0.262 31.958 31.700 -0.007 0.000 0.836 8 W N 2.842 124.141 121.300 -0.001 0.000 2.325 8 W HA -0.156 4.519 4.660 0.024 0.000 0.299 8 W C 1.256 177.750 176.519 -0.042 0.000 1.215 8 W CA 1.491 58.816 57.345 -0.033 0.000 1.244 8 W CB -1.987 27.436 29.460 -0.063 0.000 1.140 8 W HN 0.400 nan 8.180 nan 0.000 0.523 9 G N 2.075 110.264 108.800 -1.018 0.000 2.402 9 G HA2 -0.193 3.783 3.960 0.027 0.000 0.216 9 G HA3 -0.193 3.783 3.960 0.027 0.000 0.216 9 G C 1.845 176.482 174.900 -0.437 0.000 1.162 9 G CA 1.383 45.831 45.100 -1.086 0.000 0.777 9 G HN 0.293 nan 8.290 nan 0.000 0.539 10 L N 0.634 121.649 121.223 -0.348 0.000 2.017 10 L HA -0.071 4.285 4.340 0.027 0.000 0.208 10 L C 3.433 180.117 176.870 -0.309 0.000 1.073 10 L CA 1.108 55.613 54.840 -0.558 0.000 0.745 10 L CB -0.593 41.007 42.059 -0.765 0.000 0.894 10 L HN 0.309 nan 8.230 nan 0.000 0.432 11 A N 0.205 122.972 122.820 -0.088 0.000 1.908 11 A HA -0.271 4.065 4.320 0.027 0.000 0.218 11 A C 2.357 180.018 177.584 0.128 0.000 1.181 11 A CA 1.978 54.059 52.037 0.073 0.000 0.627 11 A CB -0.512 18.539 19.000 0.086 0.000 0.818 11 A HN 0.274 nan 8.150 nan 0.000 0.445 12 R N 0.122 120.679 120.500 0.094 0.000 2.081 12 R HA 0.030 4.386 4.340 0.027 0.000 0.235 12 R C 1.757 178.143 176.300 0.143 0.000 1.131 12 R CA 1.525 57.709 56.100 0.140 0.000 0.960 12 R CB -0.628 29.785 30.300 0.187 0.000 0.856 12 R HN 0.552 nan 8.270 nan 0.000 0.436 13 I N 0.424 121.047 120.570 0.087 0.000 2.614 13 I HA -0.169 4.017 4.170 0.027 0.000 0.258 13 I C 0.846 177.178 176.117 0.358 0.000 1.189 13 I CA 1.575 62.975 61.300 0.165 0.000 1.462 13 I CB -0.224 37.799 38.000 0.039 0.000 1.092 13 I HN 0.268 nan 8.210 nan 0.000 0.442 14 S N -1.884 114.061 115.700 0.407 0.000 2.601 14 S HA 0.206 4.693 4.470 0.027 0.000 0.244 14 S C 0.351 175.307 174.600 0.593 0.000 1.001 14 S CA -0.576 57.943 58.200 0.532 0.000 0.984 14 S CB 0.360 63.888 63.200 0.546 0.000 0.842 14 S HN 0.160 nan 8.310 nan 0.000 0.474 15 S N 1.007 116.973 115.700 0.445 0.000 2.542 15 S HA 0.506 4.993 4.470 0.027 0.000 0.293 15 S C 0.959 175.510 174.600 -0.082 0.000 1.089 15 S CA -0.158 58.191 58.200 0.248 0.000 0.961 15 S CB 1.585 64.903 63.200 0.197 0.000 1.062 15 S HN 0.417 nan 8.310 nan 0.000 0.483 16 T N 0.384 114.857 114.554 -0.135 0.000 3.085 16 T HA 0.181 4.547 4.350 0.027 0.000 0.263 16 T C 0.713 175.336 174.700 -0.129 0.000 1.127 16 T CA 0.515 62.452 62.100 -0.272 0.000 1.103 16 T CB -0.423 68.344 68.868 -0.169 0.000 0.921 16 T HN 0.698 nan 8.240 nan 0.000 0.510 17 S N 0.894 116.571 115.700 -0.039 0.000 2.569 17 S HA 0.708 5.194 4.470 0.027 0.000 0.280 17 S C -3.286 171.327 174.600 0.022 0.000 1.111 17 S CA -1.778 56.416 58.200 -0.010 0.000 0.887 17 S CB 2.396 65.599 63.200 0.004 0.000 1.095 17 S HN 0.029 nan 8.310 nan 0.000 0.476 18 P HA 0.457 nan 4.420 nan 0.000 0.274 18 P C 0.827 178.132 177.300 0.009 0.000 1.256 18 P CA 0.590 63.696 63.100 0.009 0.000 0.795 18 P CB 0.198 31.880 31.700 -0.030 0.000 1.038 19 G N -1.141 107.649 108.800 -0.016 0.000 2.141 19 G HA2 -0.155 3.821 3.960 0.027 0.000 0.231 19 G HA3 -0.155 3.821 3.960 0.027 0.000 0.231 19 G C 0.209 175.128 174.900 0.032 0.000 0.984 19 G CA 0.337 45.428 45.100 -0.014 0.000 0.660 19 G HN 0.940 nan 8.290 nan 0.000 0.525 20 T N -2.525 112.068 114.554 0.065 0.000 2.949 20 T HA 0.769 5.135 4.350 0.027 0.000 0.287 20 T C 0.969 175.721 174.700 0.086 0.000 1.034 20 T CA 0.567 62.719 62.100 0.085 0.000 1.018 20 T CB 1.977 70.918 68.868 0.122 0.000 1.135 20 T HN 1.225 nan 8.240 nan 0.000 0.532 21 S N -1.262 114.478 115.700 0.068 0.000 2.847 21 S HA 0.292 4.778 4.470 0.027 0.000 0.254 21 S C 0.028 174.633 174.600 0.008 0.000 1.039 21 S CA -0.532 57.701 58.200 0.055 0.000 1.113 21 S CB -0.022 63.211 63.200 0.055 0.000 1.092 21 S HN 0.781 nan 8.310 nan 0.000 0.620 22 T N 2.764 117.282 114.554 -0.060 0.000 2.797 22 T HA 0.451 4.817 4.350 0.027 0.000 0.279 22 T C -1.572 172.895 174.700 -0.388 0.000 0.991 22 T CA -0.323 61.635 62.100 -0.236 0.000 0.979 22 T CB 1.021 69.684 68.868 -0.342 0.000 0.943 22 T HN 0.312 nan 8.240 nan 0.000 0.444 23 Y N 3.809 123.882 120.300 -0.377 0.000 2.341 23 Y HA 0.471 5.036 4.550 0.025 0.000 0.340 23 Y C -1.391 174.377 175.900 -0.219 0.000 0.997 23 Y CA -2.054 55.903 58.100 -0.237 0.000 1.149 23 Y CB 0.152 38.564 38.460 -0.079 0.000 1.171 23 Y HN 0.588 nan 8.280 nan 0.000 0.494 24 Y N 7.502 127.817 120.300 0.024 0.000 2.341 24 Y HA 0.506 5.074 4.550 0.030 0.000 0.337 24 Y C -0.951 174.722 175.900 -0.380 0.000 1.014 24 Y CA -0.883 57.163 58.100 -0.090 0.000 1.111 24 Y CB 1.061 39.663 38.460 0.237 0.000 1.194 24 Y HN 0.559 nan 8.280 nan 0.000 0.462 25 Y N -0.751 119.088 120.300 -0.768 0.000 2.592 25 Y HA 0.339 4.904 4.550 0.024 0.000 0.334 25 Y C -1.281 173.953 175.900 -1.110 0.000 1.136 25 Y CA -1.843 55.608 58.100 -1.082 0.000 1.042 25 Y CB 0.874 38.769 38.460 -0.942 0.000 1.325 25 Y HN 0.535 nan 8.280 nan 0.000 0.457 26 D N 2.610 122.607 120.400 -0.672 0.000 2.424 26 D HA -0.011 4.646 4.640 0.027 0.000 0.244 26 D C 0.669 176.961 176.300 -0.014 0.000 1.134 26 D CA 0.242 54.084 54.000 -0.263 0.000 0.881 26 D CB 1.164 41.959 40.800 -0.008 0.000 1.191 26 D HN 0.787 nan 8.370 nan 0.000 0.445 27 E N 2.164 122.317 120.200 -0.079 0.000 2.267 27 E HA -0.195 4.172 4.350 0.027 0.000 0.197 27 E C 1.896 178.540 176.600 0.074 0.000 0.998 27 E CA 0.713 57.109 56.400 -0.006 0.000 0.830 27 E CB -0.535 29.144 29.700 -0.035 0.000 0.751 27 E HN 0.574 nan 8.360 nan 0.000 0.491 28 S N 1.724 117.447 115.700 0.039 0.000 2.380 28 S HA -0.149 4.337 4.470 0.027 0.000 0.229 28 S C 1.691 176.325 174.600 0.056 0.000 1.043 28 S CA 1.529 59.736 58.200 0.011 0.000 1.038 28 S CB -0.606 62.553 63.200 -0.068 0.000 0.872 28 S HN 0.551 nan 8.310 nan 0.000 0.456 29 A N 0.471 123.388 122.820 0.161 0.000 2.799 29 A HA 0.112 4.449 4.320 0.027 0.000 0.287 29 A C 1.695 179.348 177.584 0.114 0.000 1.484 29 A CA 1.208 53.369 52.037 0.206 0.000 0.813 29 A CB -2.345 16.745 19.000 0.151 0.000 1.009 29 A HN 2.412 nan 8.150 nan 0.000 0.545 30 G N -2.141 106.705 108.800 0.077 0.000 2.148 30 G HA2 -0.251 3.725 3.960 0.027 0.000 0.254 30 G HA3 -0.251 3.725 3.960 0.027 0.000 0.254 30 G C 0.080 174.973 174.900 -0.012 0.000 0.981 30 G CA 1.363 46.479 45.100 0.027 0.000 0.670 30 G HN 2.044 nan 8.290 nan 0.000 0.528 31 Q N -0.338 119.455 119.800 -0.012 0.000 2.286 31 Q HA 0.412 4.768 4.340 0.027 0.000 0.290 31 Q C 1.607 177.590 176.000 -0.028 0.000 1.049 31 Q CA 1.653 57.443 55.803 -0.021 0.000 0.923 31 Q CB 0.034 28.765 28.738 -0.012 0.000 1.183 31 Q HN 1.694 nan 8.270 nan 0.000 0.383 32 G N 2.344 111.126 108.800 -0.029 0.000 2.176 32 G HA2 -0.298 3.678 3.960 0.027 0.000 0.253 32 G HA3 -0.298 3.678 3.960 0.027 0.000 0.253 32 G C 0.019 174.907 174.900 -0.021 0.000 0.979 32 G CA 0.328 45.414 45.100 -0.022 0.000 0.641 32 G HN 1.027 nan 8.290 nan 0.000 0.530 33 S N -1.217 114.463 115.700 -0.034 0.000 2.722 33 S HA 0.806 5.293 4.470 0.027 0.000 0.292 33 S C 0.020 174.578 174.600 -0.070 0.000 1.135 33 S CA -0.129 58.053 58.200 -0.029 0.000 1.003 33 S CB 2.624 65.809 63.200 -0.024 0.000 1.067 33 S HN 0.990 nan 8.310 nan 0.000 0.546 34 c N 0.998 119.564 118.600 -0.057 0.000 2.698 34 c HA 0.784 5.370 4.570 0.027 0.000 0.309 34 c C -0.720 173.301 174.090 -0.115 0.000 1.186 34 c CA -0.663 55.559 56.329 -0.180 0.000 1.474 34 c CB 1.172 43.654 42.510 -0.046 0.000 2.020 34 c HN 0.766 nan 8.230 nan 0.000 0.474 35 V N 2.370 122.136 119.914 -0.245 0.000 2.483 35 V HA 0.355 4.491 4.120 0.027 0.000 0.297 35 V C -1.140 174.883 176.094 -0.119 0.000 1.027 35 V CA -0.543 61.706 62.300 -0.086 0.000 0.855 35 V CB 1.061 32.837 31.823 -0.078 0.000 0.995 35 V HN 0.798 nan 8.190 nan 0.000 0.424 36 Y N 3.153 123.497 120.300 0.073 0.000 2.335 36 Y HA 0.449 5.015 4.550 0.027 0.000 0.331 36 Y C 0.362 176.293 175.900 0.051 0.000 1.094 36 Y CA -0.290 57.885 58.100 0.125 0.000 1.253 36 Y CB 1.466 40.029 38.460 0.171 0.000 1.203 36 Y HN 0.383 nan 8.280 nan 0.000 0.508 37 V N 6.364 126.367 119.914 0.149 0.000 2.313 37 V HA 0.294 4.430 4.120 0.027 0.000 0.278 37 V C -0.117 176.028 176.094 0.086 0.000 1.017 37 V CA -0.762 61.575 62.300 0.062 0.000 0.823 37 V CB 0.631 32.430 31.823 -0.041 0.000 1.010 37 V HN 0.576 nan 8.190 nan 0.000 0.443 38 I N 5.178 125.805 120.570 0.095 0.000 2.307 38 I HA 0.519 4.705 4.170 0.027 0.000 0.287 38 I C 0.098 176.252 176.117 0.061 0.000 1.054 38 I CA 0.409 61.771 61.300 0.103 0.000 1.218 38 I CB 0.659 38.728 38.000 0.115 0.000 1.398 38 I HN 0.656 nan 8.210 nan 0.000 0.475 39 D N 2.396 122.819 120.400 0.039 0.000 4.052 39 D HA 0.035 4.691 4.640 0.027 0.000 0.347 39 D C 0.735 177.029 176.300 -0.010 0.000 1.574 39 D CA 0.090 54.078 54.000 -0.019 0.000 0.972 39 D CB 1.030 41.714 40.800 -0.193 0.000 1.472 39 D HN 0.368 nan 8.370 nan 0.000 0.623 40 T N -0.795 113.705 114.554 -0.090 0.000 3.129 40 T HA 0.507 4.873 4.350 0.027 0.000 0.251 40 T C 1.004 175.652 174.700 -0.085 0.000 1.117 40 T CA 1.097 63.160 62.100 -0.063 0.000 1.034 40 T CB 0.017 68.862 68.868 -0.038 0.000 0.968 40 T HN 0.860 nan 8.240 nan 0.000 0.526 41 G N 0.726 109.474 108.800 -0.086 0.000 2.434 41 G HA2 0.152 4.129 3.960 0.027 0.000 0.671 41 G HA3 0.152 4.129 3.960 0.027 0.000 0.671 41 G C -1.394 173.435 174.900 -0.118 0.000 1.280 41 G CA -0.693 44.359 45.100 -0.080 0.000 0.975 41 G HN 0.550 nan 8.290 nan 0.000 0.510 42 I N -0.094 120.407 120.570 -0.114 0.000 2.607 42 I HA 0.349 4.535 4.170 0.027 0.000 0.290 42 I C 0.084 176.152 176.117 -0.081 0.000 1.129 42 I CA -0.632 60.581 61.300 -0.145 0.000 1.042 42 I CB 2.330 40.161 38.000 -0.283 0.000 1.242 42 I HN 0.688 nan 8.210 nan 0.000 0.421 43 E N 4.940 125.150 120.200 0.017 0.000 1.791 43 E HA 0.238 4.604 4.350 0.027 0.000 0.263 43 E C 0.957 177.670 176.600 0.188 0.000 1.213 43 E CA -0.054 56.404 56.400 0.096 0.000 0.991 43 E CB 0.794 30.578 29.700 0.141 0.000 1.068 43 E HN 0.801 nan 8.360 nan 0.000 0.417 44 A N 3.029 125.883 122.820 0.057 0.000 2.070 44 A HA -0.169 4.167 4.320 0.027 0.000 0.220 44 A C 2.087 179.787 177.584 0.192 0.000 1.159 44 A CA 1.496 53.562 52.037 0.049 0.000 0.656 44 A CB -0.290 18.690 19.000 -0.033 0.000 0.800 44 A HN 0.635 nan 8.150 nan 0.000 0.453 45 S N -1.162 114.633 115.700 0.159 0.000 2.561 45 S HA -0.061 4.426 4.470 0.027 0.000 0.225 45 S C 0.643 175.343 174.600 0.166 0.000 0.977 45 S CA 0.129 58.407 58.200 0.130 0.000 0.926 45 S CB -0.812 62.427 63.200 0.065 0.000 0.769 45 S HN 0.691 nan 8.310 nan 0.000 0.533 46 H N 3.232 122.406 119.070 0.174 0.000 3.070 46 H HA 0.136 4.708 4.556 0.026 0.000 0.313 46 H C -1.651 173.681 175.328 0.007 0.000 0.997 46 H CA -1.135 54.954 56.048 0.069 0.000 1.438 46 H CB 0.756 30.514 29.762 -0.007 0.000 1.455 46 H HN 0.062 nan 8.280 nan 0.000 0.575 47 P HA -0.214 nan 4.420 nan 0.000 0.217 47 P C 1.087 178.448 177.300 0.101 0.000 1.148 47 P CA 1.152 64.313 63.100 0.102 0.000 0.828 47 P CB 0.281 32.001 31.700 0.033 0.000 0.783 48 E N -1.699 118.586 120.200 0.142 0.000 2.265 48 E HA -0.130 4.236 4.350 0.027 0.000 0.196 48 E C 1.380 177.795 176.600 -0.308 0.000 0.996 48 E CA 0.982 57.257 56.400 -0.209 0.000 0.832 48 E CB -0.427 28.961 29.700 -0.520 0.000 0.756 48 E HN 0.374 nan 8.360 nan 0.000 0.491 49 F N 0.496 120.464 119.950 0.030 0.000 2.754 49 F HA 0.095 4.639 4.527 0.029 0.000 0.297 49 F C 0.827 176.618 175.800 -0.014 0.000 1.122 49 F CA 0.183 58.172 58.000 -0.019 0.000 1.400 49 F CB -0.025 38.961 39.000 -0.023 0.000 1.117 49 F HN -0.083 nan 8.300 nan 0.000 0.587 50 E N -0.399 119.887 120.200 0.144 0.000 2.586 50 E HA -0.270 4.096 4.350 0.027 0.000 0.259 50 E C 1.469 178.115 176.600 0.076 0.000 1.107 50 E CA 0.278 56.727 56.400 0.082 0.000 0.754 50 E CB -1.857 27.871 29.700 0.046 0.000 1.335 50 E HN 0.601 nan 8.360 nan 0.000 0.411 51 G N -0.152 108.707 108.800 0.099 0.000 2.184 51 G HA2 -0.416 3.560 3.960 0.027 0.000 0.264 51 G HA3 -0.416 3.560 3.960 0.027 0.000 0.264 51 G C 0.732 175.650 174.900 0.030 0.000 0.975 51 G CA 0.615 45.751 45.100 0.060 0.000 0.642 51 G HN 0.389 nan 8.290 nan 0.000 0.536 52 R N 0.285 120.802 120.500 0.028 0.000 2.310 52 R HA 0.508 4.864 4.340 0.027 0.000 0.202 52 R C 1.272 177.488 176.300 -0.140 0.000 0.933 52 R CA 0.726 56.799 56.100 -0.045 0.000 1.054 52 R CB 0.328 30.604 30.300 -0.040 0.000 0.985 52 R HN 0.562 nan 8.270 nan 0.000 0.489 53 A N 0.982 123.718 122.820 -0.139 0.000 2.325 53 A HA 0.489 4.825 4.320 0.027 0.000 0.333 53 A C -0.714 176.784 177.584 -0.143 0.000 1.155 53 A CA -0.366 51.498 52.037 -0.288 0.000 0.814 53 A CB 1.252 19.865 19.000 -0.645 0.000 1.206 53 A HN 0.106 nan 8.150 nan 0.000 0.482 54 Q N 1.207 120.948 119.800 -0.099 0.000 2.320 54 Q HA 0.340 4.697 4.340 0.027 0.000 0.272 54 Q C -1.346 174.667 176.000 0.021 0.000 1.023 54 Q CA -0.870 54.937 55.803 0.007 0.000 0.855 54 Q CB 2.040 30.847 28.738 0.115 0.000 1.367 54 Q HN 0.737 nan 8.270 nan 0.000 0.406 55 M N 2.648 122.246 119.600 -0.003 0.000 2.200 55 M HA 0.090 4.586 4.480 0.027 0.000 0.355 55 M C 0.796 177.104 176.300 0.013 0.000 1.283 55 M CA 0.284 55.582 55.300 -0.004 0.000 1.124 55 M CB 0.811 33.393 32.600 -0.030 0.000 1.625 55 M HN 0.691 nan 8.290 nan 0.000 0.463 56 V N 0.448 120.379 119.914 0.028 0.000 3.612 56 V HA 0.426 4.563 4.120 0.027 0.000 0.268 56 V C 0.164 176.211 176.094 -0.078 0.000 1.365 56 V CA 0.226 62.547 62.300 0.036 0.000 1.044 56 V CB 0.240 32.134 31.823 0.118 0.000 0.820 56 V HN 0.810 nan 8.190 nan 0.000 0.444 57 K N -0.067 120.204 120.400 -0.216 0.000 2.572 57 K HA 0.644 4.980 4.320 0.027 0.000 0.263 57 K C -1.071 175.286 176.600 -0.405 0.000 0.932 57 K CA 0.460 56.436 56.287 -0.518 0.000 0.838 57 K CB 2.064 33.842 32.500 -1.202 0.000 1.366 57 K HN 0.244 nan 8.250 nan 0.000 0.425 58 T N 2.311 116.574 114.554 -0.486 0.000 2.883 58 T HA 0.514 4.880 4.350 0.027 0.000 0.301 58 T C -0.962 173.356 174.700 -0.636 0.000 1.158 58 T CA -0.294 61.600 62.100 -0.344 0.000 1.007 58 T CB 0.568 69.358 68.868 -0.131 0.000 1.186 58 T HN 0.487 nan 8.240 nan 0.000 0.499 59 Y N 1.256 121.375 120.300 -0.302 0.000 2.584 59 Y HA 0.444 5.010 4.550 0.027 0.000 0.254 59 Y C -0.362 174.976 175.900 -0.938 0.000 1.177 59 Y CA -0.560 57.188 58.100 -0.587 0.000 1.216 59 Y CB 0.382 38.452 38.460 -0.649 0.000 1.172 59 Y HN 0.505 nan 8.280 nan 0.000 0.529 60 Y N -3.217 116.896 120.300 -0.310 0.000 2.686 60 Y HA 0.251 4.817 4.550 0.028 0.000 0.330 60 Y C 0.438 175.959 175.900 -0.631 0.000 1.082 60 Y CA -1.865 55.827 58.100 -0.681 0.000 1.158 60 Y CB 0.226 38.449 38.460 -0.394 0.000 1.333 60 Y HN -0.100 nan 8.280 nan 0.000 0.519 61 Y N -0.951 119.450 120.300 0.168 0.000 2.571 61 Y HA 0.114 4.680 4.550 0.027 0.000 0.294 61 Y C 1.079 177.007 175.900 0.047 0.000 1.141 61 Y CA 0.607 58.750 58.100 0.071 0.000 1.308 61 Y CB 0.048 38.546 38.460 0.063 0.000 1.002 61 Y HN 0.284 nan 8.280 nan 0.000 0.551 62 S N -0.852 114.917 115.700 0.115 0.000 2.588 62 S HA 0.377 4.863 4.470 0.027 0.000 0.275 62 S C 0.601 175.215 174.600 0.023 0.000 1.130 62 S CA -0.284 57.953 58.200 0.061 0.000 0.855 62 S CB 1.165 64.407 63.200 0.071 0.000 1.116 62 S HN 0.129 nan 8.310 nan 0.000 0.472 63 S N 0.772 116.469 115.700 -0.005 0.000 2.556 63 S HA 0.129 4.616 4.470 0.027 0.000 0.216 63 S C 0.709 175.296 174.600 -0.022 0.000 0.970 63 S CA -0.111 58.076 58.200 -0.022 0.000 0.912 63 S CB -0.393 62.779 63.200 -0.045 0.000 0.790 63 S HN 0.921 nan 8.310 nan 0.000 0.504 64 R N 1.174 121.666 120.500 -0.014 0.000 2.537 64 R HA 0.309 4.665 4.340 0.027 0.000 0.280 64 R C -0.623 175.651 176.300 -0.045 0.000 1.058 64 R CA -0.229 55.857 56.100 -0.023 0.000 1.057 64 R CB -0.796 29.497 30.300 -0.012 0.000 0.973 64 R HN 0.339 nan 8.270 nan 0.000 0.438 65 D N 1.584 121.945 120.400 -0.065 0.000 2.359 65 D HA 0.209 4.865 4.640 0.027 0.000 0.250 65 D C 1.111 177.346 176.300 -0.110 0.000 1.264 65 D CA 0.250 54.188 54.000 -0.104 0.000 0.911 65 D CB 0.530 41.248 40.800 -0.137 0.000 1.056 65 D HN 0.799 nan 8.370 nan 0.000 0.499 66 G N 3.584 112.328 108.800 -0.093 0.000 3.141 66 G HA2 -0.138 3.838 3.960 0.027 0.000 0.218 66 G HA3 -0.138 3.838 3.960 0.027 0.000 0.218 66 G C 1.102 175.951 174.900 -0.085 0.000 1.170 66 G CA -0.271 44.785 45.100 -0.073 0.000 0.769 66 G HN 0.483 nan 8.290 nan 0.000 0.546 67 N N 0.044 118.662 118.700 -0.136 0.000 2.607 67 N HA 0.147 4.903 4.740 0.027 0.000 0.207 67 N C 1.746 177.041 175.510 -0.358 0.000 1.040 67 N CA 1.607 54.582 53.050 -0.125 0.000 0.947 67 N CB 0.548 39.001 38.487 -0.057 0.000 1.293 67 N HN 0.296 nan 8.380 nan 0.000 0.446 68 G N 0.091 108.520 108.800 -0.617 0.000 2.352 68 G HA2 -0.281 3.695 3.960 0.027 0.000 0.204 68 G HA3 -0.281 3.695 3.960 0.027 0.000 0.204 68 G C 0.914 175.194 174.900 -1.034 0.000 1.004 68 G CA 0.787 45.022 45.100 -1.441 0.000 0.648 68 G HN 0.663 nan 8.290 nan 0.000 0.491 69 H N 0.730 119.480 119.070 -0.533 0.000 2.389 69 H HA 0.222 4.793 4.556 0.026 0.000 0.299 69 H C 2.519 177.817 175.328 -0.050 0.000 1.081 69 H CA 2.371 58.340 56.048 -0.131 0.000 1.345 69 H CB -0.611 29.157 29.762 0.010 0.000 1.393 69 H HN 0.488 nan 8.280 nan 0.000 0.520 70 G N -0.358 108.128 108.800 -0.523 0.000 2.418 70 G HA2 -0.269 3.707 3.960 0.027 0.000 0.217 70 G HA3 -0.269 3.707 3.960 0.027 0.000 0.217 70 G C 1.700 176.484 174.900 -0.192 0.000 1.158 70 G CA 1.181 46.046 45.100 -0.392 0.000 0.771 70 G HN 0.509 nan 8.290 nan 0.000 0.545 71 T N -0.367 114.088 114.554 -0.164 0.000 2.788 71 T HA -0.104 4.263 4.350 0.027 0.000 0.268 71 T C 2.012 176.760 174.700 0.080 0.000 1.044 71 T CA 1.181 63.270 62.100 -0.019 0.000 1.139 71 T CB -0.345 68.490 68.868 -0.056 0.000 0.867 71 T HN 0.394 nan 8.240 nan 0.000 0.454 72 H N 0.226 119.284 119.070 -0.019 0.000 2.321 72 H HA -0.078 4.493 4.556 0.025 0.000 0.300 72 H C 2.387 177.733 175.328 0.031 0.000 1.087 72 H CA 1.566 57.670 56.048 0.094 0.000 1.319 72 H CB -0.444 29.496 29.762 0.297 0.000 1.379 72 H HN 0.345 nan 8.280 nan 0.000 0.501 73 C N 0.923 120.302 119.300 0.131 0.000 2.432 73 C HA -0.089 4.387 4.460 0.027 0.000 0.277 73 C C 3.235 178.213 174.990 -0.020 0.000 1.249 73 C CA 1.030 60.075 59.018 0.045 0.000 1.725 73 C CB -1.256 26.476 27.740 -0.013 0.000 2.028 73 C HN 0.698 nan 8.230 nan 0.000 0.477 74 A N 0.788 123.596 122.820 -0.020 0.000 1.940 74 A HA 0.017 4.354 4.320 0.027 0.000 0.219 74 A C 2.396 180.060 177.584 0.133 0.000 1.176 74 A CA 2.140 54.164 52.037 -0.023 0.000 0.631 74 A CB -1.224 17.675 19.000 -0.168 0.000 0.814 74 A HN 0.576 nan 8.150 nan 0.000 0.446 75 G N -1.263 107.638 108.800 0.168 0.000 2.422 75 G HA2 -0.152 3.825 3.960 0.027 0.000 0.218 75 G HA3 -0.152 3.825 3.960 0.027 0.000 0.218 75 G C 1.538 176.386 174.900 -0.086 0.000 1.146 75 G CA 1.617 46.739 45.100 0.038 0.000 0.769 75 G HN 0.440 nan 8.290 nan 0.000 0.547 76 T N 0.638 115.086 114.554 -0.177 0.000 2.904 76 T HA -0.035 4.331 4.350 0.027 0.000 0.267 76 T C 2.558 177.097 174.700 -0.269 0.000 1.059 76 T CA 0.942 62.861 62.100 -0.302 0.000 1.137 76 T CB -0.062 68.568 68.868 -0.397 0.000 0.879 76 T HN 0.076 nan 8.240 nan 0.000 0.467 77 V N 0.711 120.534 119.914 -0.152 0.000 2.261 77 V HA 0.044 4.180 4.120 0.027 0.000 0.246 77 V C 2.258 178.292 176.094 -0.099 0.000 1.047 77 V CA 1.996 64.227 62.300 -0.116 0.000 1.015 77 V CB -0.567 31.208 31.823 -0.079 0.000 0.642 77 V HN 0.607 nan 8.190 nan 0.000 0.446 78 G N -0.715 108.058 108.800 -0.045 0.000 4.750 78 G HA2 0.178 4.155 3.960 0.027 0.000 0.266 78 G HA3 0.178 4.155 3.960 0.027 0.000 0.266 78 G C 0.234 175.161 174.900 0.044 0.000 1.000 78 G CA 0.575 45.662 45.100 -0.021 0.000 0.776 78 G HN 0.532 nan 8.290 nan 0.000 0.357 79 S N -0.306 115.414 115.700 0.032 0.000 2.593 79 S HA 0.278 4.764 4.470 0.027 0.000 0.269 79 S C 1.491 176.011 174.600 -0.132 0.000 1.334 79 S CA -0.159 57.992 58.200 -0.082 0.000 1.015 79 S CB 2.064 65.114 63.200 -0.251 0.000 0.912 79 S HN 0.335 nan 8.310 nan 0.000 0.541 80 R N 0.793 121.202 120.500 -0.152 0.000 2.091 80 R HA -0.117 4.239 4.340 0.027 0.000 0.238 80 R C 1.546 177.708 176.300 -0.230 0.000 1.136 80 R CA 2.112 58.123 56.100 -0.148 0.000 0.959 80 R CB -0.987 29.247 30.300 -0.110 0.000 0.856 80 R HN 0.829 nan 8.270 nan 0.000 0.437 81 T N -0.827 113.489 114.554 -0.396 0.000 3.010 81 T HA 0.021 4.387 4.350 0.027 0.000 0.252 81 T C 0.681 174.952 174.700 -0.715 0.000 1.047 81 T CA 0.793 62.505 62.100 -0.647 0.000 1.140 81 T CB -0.012 68.217 68.868 -1.066 0.000 0.885 81 T HN 0.311 nan 8.240 nan 0.000 0.464 82 Y N 1.113 121.294 120.300 -0.198 0.000 2.458 82 Y HA 0.519 5.082 4.550 0.021 0.000 0.256 82 Y C 1.391 177.116 175.900 -0.291 0.000 1.159 82 Y CA -1.183 56.772 58.100 -0.241 0.000 1.261 82 Y CB 0.130 38.428 38.460 -0.271 0.000 1.119 82 Y HN 0.118 nan 8.280 nan 0.000 0.524 83 G N -0.463 108.227 108.800 -0.183 0.000 2.410 83 G HA2 0.407 4.383 3.960 0.027 0.000 0.330 83 G HA3 0.407 4.383 3.960 0.027 0.000 0.330 83 G C 0.571 175.312 174.900 -0.266 0.000 1.142 83 G CA -0.393 44.582 45.100 -0.208 0.000 0.902 83 G HN 0.008 nan 8.290 nan 0.000 0.491 84 V N 1.394 121.139 119.914 -0.282 0.000 2.323 84 V HA 0.063 4.200 4.120 0.027 0.000 0.244 84 V C 1.925 177.934 176.094 -0.142 0.000 1.041 84 V CA 2.041 64.189 62.300 -0.254 0.000 1.025 84 V CB -0.407 31.289 31.823 -0.212 0.000 0.656 84 V HN 0.819 nan 8.190 nan 0.000 0.451 85 A N -0.271 122.488 122.820 -0.101 0.000 2.654 85 A HA 0.408 4.744 4.320 0.027 0.000 0.345 85 A C 0.849 178.395 177.584 -0.063 0.000 1.368 85 A CA -0.444 51.574 52.037 -0.031 0.000 0.895 85 A CB 0.130 19.143 19.000 0.023 0.000 1.143 85 A HN 0.398 nan 8.150 nan 0.000 0.490 86 K N 0.336 120.673 120.400 -0.105 0.000 2.525 86 K HA -0.007 4.329 4.320 0.027 0.000 0.192 86 K C 0.406 176.984 176.600 -0.037 0.000 1.029 86 K CA 0.836 57.067 56.287 -0.094 0.000 1.029 86 K CB 0.170 32.581 32.500 -0.148 0.000 0.814 86 K HN 0.388 nan 8.250 nan 0.000 0.503 87 K N -0.244 120.144 120.400 -0.020 0.000 2.447 87 K HA 0.086 4.422 4.320 0.027 0.000 0.205 87 K C 0.024 176.600 176.600 -0.040 0.000 1.059 87 K CA -0.025 56.253 56.287 -0.016 0.000 1.065 87 K CB 1.316 33.819 32.500 0.005 0.000 0.885 87 K HN -0.100 nan 8.250 nan 0.000 0.545 88 T N 1.093 115.613 114.554 -0.056 0.000 2.802 88 T HA 0.087 4.453 4.350 0.027 0.000 0.305 88 T C -0.229 174.367 174.700 -0.173 0.000 1.053 88 T CA -0.180 61.858 62.100 -0.103 0.000 1.058 88 T CB 0.463 69.270 68.868 -0.102 0.000 0.988 88 T HN -0.003 nan 8.240 nan 0.000 0.539 89 Q N 2.500 122.136 119.800 -0.274 0.000 2.256 89 Q HA 0.419 4.776 4.340 0.027 0.000 0.254 89 Q C -0.684 174.880 176.000 -0.726 0.000 0.916 89 Q CA -0.228 55.292 55.803 -0.471 0.000 0.932 89 Q CB 1.499 29.917 28.738 -0.534 0.000 1.207 89 Q HN 0.548 nan 8.270 nan 0.000 0.426 90 L N 3.289 124.093 121.223 -0.700 0.000 2.313 90 L HA 0.486 4.842 4.340 0.027 0.000 0.283 90 L C -0.852 175.612 176.870 -0.678 0.000 1.013 90 L CA -0.552 53.903 54.840 -0.643 0.000 0.816 90 L CB 0.715 42.492 42.059 -0.470 0.000 1.236 90 L HN 0.386 nan 8.230 nan 0.000 0.419 91 F N 1.056 120.808 119.950 -0.330 0.000 2.449 91 F HA 0.561 5.105 4.527 0.028 0.000 0.342 91 F C 0.798 176.510 175.800 -0.147 0.000 1.127 91 F CA -1.206 56.607 58.000 -0.311 0.000 0.975 91 F CB 1.766 40.381 39.000 -0.641 0.000 1.146 91 F HN 0.373 nan 8.300 nan 0.000 0.444 92 G N 2.091 110.941 108.800 0.083 0.000 2.338 92 G HA2 0.537 4.513 3.960 0.027 0.000 0.298 92 G HA3 0.537 4.513 3.960 0.027 0.000 0.298 92 G C -1.324 173.636 174.900 0.099 0.000 1.140 92 G CA -0.521 44.606 45.100 0.045 0.000 0.860 92 G HN 0.446 nan 8.290 nan 0.000 0.470 93 V N 2.878 122.864 119.914 0.120 0.000 2.349 93 V HA 0.304 4.440 4.120 0.027 0.000 0.284 93 V C 0.211 176.359 176.094 0.090 0.000 1.014 93 V CA -0.973 61.384 62.300 0.095 0.000 0.826 93 V CB 1.484 33.425 31.823 0.198 0.000 1.009 93 V HN 0.792 nan 8.190 nan 0.000 0.431 94 K N 3.933 124.374 120.400 0.070 0.000 2.183 94 K HA 0.296 4.633 4.320 0.027 0.000 0.272 94 K C 0.776 177.576 176.600 0.334 0.000 1.113 94 K CA -0.200 56.171 56.287 0.139 0.000 0.949 94 K CB 0.907 33.467 32.500 0.100 0.000 1.365 94 K HN 0.672 nan 8.250 nan 0.000 0.420 95 V N 2.254 122.338 119.914 0.284 0.000 3.590 95 V HA 0.248 4.384 4.120 0.027 0.000 0.265 95 V C 0.275 176.578 176.094 0.348 0.000 1.239 95 V CA -0.083 62.395 62.300 0.297 0.000 1.117 95 V CB -0.347 31.538 31.823 0.105 0.000 0.818 95 V HN 0.426 nan 8.190 nan 0.000 0.451 96 L N 2.459 123.804 121.223 0.203 0.000 2.329 96 L HA 0.571 4.927 4.340 0.027 0.000 0.279 96 L C -0.077 176.610 176.870 -0.306 0.000 1.014 96 L CA -0.847 54.014 54.840 0.035 0.000 0.814 96 L CB 1.617 43.714 42.059 0.065 0.000 1.257 96 L HN 0.298 nan 8.230 nan 0.000 0.424 97 D N -0.132 119.952 120.400 -0.527 0.000 2.380 97 D HA -0.016 4.641 4.640 0.027 0.000 0.254 97 D C 0.309 176.423 176.300 -0.309 0.000 1.288 97 D CA -0.397 53.164 54.000 -0.732 0.000 1.008 97 D CB 0.613 41.075 40.800 -0.564 0.000 1.099 97 D HN 0.366 nan 8.370 nan 0.000 0.537 98 D N -1.457 118.807 120.400 -0.227 0.000 2.371 98 D HA -0.062 4.594 4.640 0.027 0.000 0.221 98 D C 0.537 176.797 176.300 -0.067 0.000 0.986 98 D CA 0.575 54.506 54.000 -0.115 0.000 0.899 98 D CB -0.444 40.310 40.800 -0.077 0.000 0.902 98 D HN 0.454 nan 8.370 nan 0.000 0.530 99 N N -0.600 118.056 118.700 -0.072 0.000 2.336 99 N HA 0.147 4.904 4.740 0.027 0.000 0.189 99 N C 1.066 176.548 175.510 -0.047 0.000 1.113 99 N CA 0.296 53.320 53.050 -0.043 0.000 0.858 99 N CB 0.881 39.347 38.487 -0.035 0.000 0.970 99 N HN 0.073 nan 8.380 nan 0.000 0.471 100 G N 0.259 109.028 108.800 -0.052 0.000 2.143 100 G HA2 -0.254 3.722 3.960 0.027 0.000 0.249 100 G HA3 -0.254 3.722 3.960 0.027 0.000 0.249 100 G C -0.114 174.762 174.900 -0.041 0.000 0.981 100 G CA 0.007 45.084 45.100 -0.038 0.000 0.665 100 G HN 0.295 nan 8.290 nan 0.000 0.528 101 S N -0.667 115.006 115.700 -0.046 0.000 2.593 101 S HA 0.877 5.363 4.470 0.027 0.000 0.297 101 S C 0.346 174.950 174.600 0.007 0.000 1.112 101 S CA 0.039 58.222 58.200 -0.028 0.000 1.043 101 S CB 2.126 65.308 63.200 -0.030 0.000 1.054 101 S HN 1.637 nan 8.310 nan 0.000 0.516 102 G N 1.125 109.938 108.800 0.021 0.000 2.768 102 G HA2 0.499 4.475 3.960 0.027 0.000 0.297 102 G HA3 0.499 4.475 3.960 0.027 0.000 0.297 102 G C -1.814 173.089 174.900 0.006 0.000 1.430 102 G CA -0.938 44.211 45.100 0.081 0.000 1.030 102 G HN 0.583 nan 8.290 nan 0.000 0.553 103 Q N 0.958 120.768 119.800 0.016 0.000 2.364 103 Q HA 0.222 4.578 4.340 0.027 0.000 0.267 103 Q C 0.339 176.357 176.000 0.029 0.000 0.999 103 Q CA -0.554 55.233 55.803 -0.027 0.000 0.886 103 Q CB 1.177 29.907 28.738 -0.012 0.000 1.243 103 Q HN 0.550 nan 8.270 nan 0.000 0.415 104 Y N 0.898 121.176 120.300 -0.036 0.000 2.256 104 Y HA -0.251 4.315 4.550 0.027 0.000 0.288 104 Y C 2.482 178.332 175.900 -0.084 0.000 1.155 104 Y CA 1.408 59.476 58.100 -0.053 0.000 1.203 104 Y CB -0.463 37.968 38.460 -0.048 0.000 0.980 104 Y HN 0.774 nan 8.280 nan 0.000 0.530 105 S N -1.115 114.628 115.700 0.072 0.000 2.382 105 S HA -0.161 4.325 4.470 0.027 0.000 0.228 105 S C 2.108 176.631 174.600 -0.128 0.000 1.027 105 S CA 1.789 59.973 58.200 -0.027 0.000 0.991 105 S CB -0.290 62.891 63.200 -0.032 0.000 0.823 105 S HN 0.529 nan 8.310 nan 0.000 0.469 106 T N 2.120 116.570 114.554 -0.173 0.000 2.812 106 T HA 0.102 4.468 4.350 0.027 0.000 0.264 106 T C 1.691 176.158 174.700 -0.388 0.000 1.042 106 T CA 1.188 63.045 62.100 -0.406 0.000 1.140 106 T CB -0.264 68.384 68.868 -0.366 0.000 0.870 106 T HN 0.370 nan 8.240 nan 0.000 0.445 107 I N 0.699 121.188 120.570 -0.136 0.000 2.226 107 I HA -0.152 4.034 4.170 0.027 0.000 0.245 107 I C 2.219 178.287 176.117 -0.082 0.000 1.100 107 I CA 1.348 62.615 61.300 -0.055 0.000 1.374 107 I CB -0.395 37.656 38.000 0.086 0.000 1.057 107 I HN 0.222 nan 8.210 nan 0.000 0.413 108 I N 0.760 121.277 120.570 -0.088 0.000 2.179 108 I HA -0.297 3.889 4.170 0.027 0.000 0.242 108 I C 2.818 178.885 176.117 -0.083 0.000 1.088 108 I CA 1.381 62.629 61.300 -0.087 0.000 1.357 108 I CB -0.480 37.468 38.000 -0.088 0.000 1.051 108 I HN 0.189 nan 8.210 nan 0.000 0.409 109 A N 0.901 123.634 122.820 -0.144 0.000 1.908 109 A HA -0.159 4.177 4.320 0.027 0.000 0.218 109 A C 2.433 180.029 177.584 0.020 0.000 1.181 109 A CA 1.978 53.955 52.037 -0.101 0.000 0.627 109 A CB -1.452 17.415 19.000 -0.222 0.000 0.818 109 A HN 0.478 nan 8.150 nan 0.000 0.445 110 G N -0.832 107.918 108.800 -0.083 0.000 2.422 110 G HA2 -0.217 3.759 3.960 0.027 0.000 0.218 110 G HA3 -0.217 3.759 3.960 0.027 0.000 0.218 110 G C 1.642 176.638 174.900 0.160 0.000 1.146 110 G CA 1.164 46.350 45.100 0.144 0.000 0.769 110 G HN 0.469 nan 8.290 nan 0.000 0.547 111 M N 0.470 120.101 119.600 0.053 0.000 2.099 111 M HA -0.032 4.464 4.480 0.027 0.000 0.262 111 M C 2.062 178.364 176.300 0.003 0.000 1.067 111 M CA 1.301 56.610 55.300 0.015 0.000 1.124 111 M CB -0.303 32.286 32.600 -0.019 0.000 1.353 111 M HN 0.075 nan 8.290 nan 0.000 0.410 112 D N 0.051 120.463 120.400 0.021 0.000 2.178 112 D HA -0.145 4.511 4.640 0.027 0.000 0.201 112 D C 1.668 177.980 176.300 0.019 0.000 0.980 112 D CA 1.087 55.090 54.000 0.006 0.000 0.842 112 D CB -0.325 40.481 40.800 0.010 0.000 0.948 112 D HN 0.289 nan 8.370 nan 0.000 0.472 113 F N 1.588 121.521 119.950 -0.029 0.000 2.095 113 F HA -0.249 4.294 4.527 0.027 0.000 0.298 113 F C 2.183 177.909 175.800 -0.123 0.000 1.104 113 F CA 1.204 59.185 58.000 -0.031 0.000 1.232 113 F CB -0.240 38.790 39.000 0.050 0.000 0.987 113 F HN -0.223 nan 8.300 nan 0.000 0.475 114 V N 0.738 120.554 119.914 -0.162 0.000 2.343 114 V HA -0.304 3.832 4.120 0.027 0.000 0.247 114 V C 2.772 178.572 176.094 -0.490 0.000 1.051 114 V CA 1.724 63.697 62.300 -0.545 0.000 1.036 114 V CB -1.607 29.881 31.823 -0.559 0.000 0.654 114 V HN 0.523 nan 8.190 nan 0.000 0.451 115 A N -0.839 121.811 122.820 -0.283 0.000 1.978 115 A HA -0.242 4.095 4.320 0.027 0.000 0.220 115 A C 2.540 179.998 177.584 -0.210 0.000 1.170 115 A CA 2.375 54.291 52.037 -0.202 0.000 0.636 115 A CB -0.580 18.346 19.000 -0.124 0.000 0.810 115 A HN 0.492 nan 8.150 nan 0.000 0.448 116 S N -0.910 114.632 115.700 -0.264 0.000 2.388 116 S HA -0.117 4.369 4.470 0.027 0.000 0.223 116 S C 1.775 176.179 174.600 -0.328 0.000 1.034 116 S CA 1.268 59.316 58.200 -0.254 0.000 0.963 116 S CB -0.360 62.701 63.200 -0.231 0.000 0.827 116 S HN 0.615 nan 8.310 nan 0.000 0.481 117 D N 1.407 121.472 120.400 -0.558 0.000 2.218 117 D HA -0.151 4.506 4.640 0.027 0.000 0.204 117 D C 1.987 178.139 176.300 -0.246 0.000 0.976 117 D CA 1.344 55.008 54.000 -0.560 0.000 0.853 117 D CB -0.137 40.059 40.800 -1.006 0.000 0.939 117 D HN 0.671 nan 8.370 nan 0.000 0.481 118 K N -0.191 120.105 120.400 -0.172 0.000 2.281 118 K HA -0.148 4.188 4.320 0.027 0.000 0.203 118 K C 1.302 177.884 176.600 -0.031 0.000 1.046 118 K CA 1.489 57.783 56.287 0.012 0.000 0.938 118 K CB -0.435 32.086 32.500 0.036 0.000 0.737 118 K HN 0.171 nan 8.250 nan 0.000 0.458 119 N N 0.577 119.225 118.700 -0.086 0.000 2.550 119 N HA -0.023 4.733 4.740 0.027 0.000 0.186 119 N C 0.461 175.929 175.510 -0.071 0.000 1.110 119 N CA 0.389 53.397 53.050 -0.069 0.000 0.912 119 N CB 0.096 38.536 38.487 -0.077 0.000 0.968 119 N HN 0.265 nan 8.380 nan 0.000 0.448 120 N N 0.171 118.812 118.700 -0.099 0.000 2.203 120 N HA 0.109 4.865 4.740 0.027 0.000 0.207 120 N C -0.472 174.976 175.510 -0.103 0.000 1.130 120 N CA 0.226 53.217 53.050 -0.099 0.000 0.861 120 N CB 0.548 38.960 38.487 -0.125 0.000 1.005 120 N HN 0.088 nan 8.380 nan 0.000 0.507 121 R N 0.267 120.719 120.500 -0.081 0.000 2.854 121 R HA 0.359 4.715 4.340 0.027 0.000 0.271 121 R C -0.654 175.664 176.300 0.030 0.000 0.996 121 R CA -0.718 55.347 56.100 -0.057 0.000 0.961 121 R CB 0.469 30.702 30.300 -0.112 0.000 1.182 121 R HN -0.104 nan 8.270 nan 0.000 0.479 122 N N -0.014 118.730 118.700 0.074 0.000 2.527 122 N HA 0.244 5.000 4.740 0.027 0.000 0.236 122 N C -1.191 174.371 175.510 0.086 0.000 0.999 122 N CA -0.109 52.979 53.050 0.064 0.000 0.935 122 N CB 0.454 38.969 38.487 0.047 0.000 1.132 122 N HN 0.429 nan 8.380 nan 0.000 0.511 123 c N 4.908 123.552 118.600 0.073 0.000 3.465 123 c HA 0.279 4.865 4.570 0.027 0.000 0.193 123 c C -1.062 173.049 174.090 0.037 0.000 1.515 123 c CA -0.934 55.436 56.329 0.068 0.000 1.340 123 c CB 0.543 43.121 42.510 0.114 0.000 1.928 123 c HN 0.622 nan 8.230 nan 0.000 0.510 124 P HA -0.146 nan 4.420 nan 0.000 0.219 124 P C 1.252 178.552 177.300 -0.001 0.000 1.146 124 P CA 1.519 64.623 63.100 0.007 0.000 0.808 124 P CB 0.274 31.974 31.700 0.001 0.000 0.779 125 K N -0.652 119.745 120.400 -0.005 0.000 2.400 125 K HA 0.297 4.633 4.320 0.027 0.000 0.194 125 K C 1.318 177.911 176.600 -0.011 0.000 1.033 125 K CA 0.589 56.865 56.287 -0.018 0.000 1.021 125 K CB 0.193 32.674 32.500 -0.032 0.000 0.808 125 K HN 0.285 nan 8.250 nan 0.000 0.505 126 G N -0.091 108.715 108.800 0.010 0.000 2.357 126 G HA2 -0.016 3.960 3.960 0.027 0.000 0.643 126 G HA3 -0.016 3.960 3.960 0.027 0.000 0.643 126 G C -1.611 173.320 174.900 0.052 0.000 1.358 126 G CA -0.951 44.163 45.100 0.024 0.000 0.986 126 G HN -0.124 nan 8.290 nan 0.000 0.620 127 V N -0.216 119.743 119.914 0.075 0.000 2.588 127 V HA 0.786 4.922 4.120 0.027 0.000 0.304 127 V C 0.146 176.313 176.094 0.122 0.000 1.042 127 V CA -0.763 61.618 62.300 0.135 0.000 0.877 127 V CB 1.627 33.560 31.823 0.184 0.000 0.996 127 V HN 1.001 nan 8.190 nan 0.000 0.425 128 V N 2.523 122.527 119.914 0.150 0.000 2.914 128 V HA 0.937 5.073 4.120 0.027 0.000 0.314 128 V C 0.017 176.225 176.094 0.189 0.000 1.084 128 V CA -0.631 61.744 62.300 0.125 0.000 0.963 128 V CB 2.079 33.951 31.823 0.082 0.000 1.025 128 V HN 1.049 nan 8.190 nan 0.000 0.432 129 A N 1.810 124.712 122.820 0.137 0.000 2.356 129 A HA 0.792 5.128 4.320 0.027 0.000 0.310 129 A C -0.465 177.178 177.584 0.099 0.000 1.075 129 A CA -0.485 51.642 52.037 0.149 0.000 0.746 129 A CB 1.801 20.858 19.000 0.094 0.000 1.221 129 A HN 0.712 nan 8.150 nan 0.000 0.443 130 S N 1.886 117.645 115.700 0.099 0.000 2.474 130 S HA 0.614 5.100 4.470 0.027 0.000 0.321 130 S C -0.925 173.717 174.600 0.070 0.000 1.080 130 S CA -0.367 57.874 58.200 0.069 0.000 1.106 130 S CB -0.129 63.100 63.200 0.047 0.000 0.984 130 S HN 0.553 nan 8.310 nan 0.000 0.464 131 L N 4.690 125.953 121.223 0.066 0.000 2.387 131 L HA 0.383 4.739 4.340 0.027 0.000 0.259 131 L C 0.130 177.050 176.870 0.083 0.000 1.050 131 L CA -0.201 54.682 54.840 0.071 0.000 0.922 131 L CB 1.419 43.515 42.059 0.060 0.000 1.280 131 L HN 0.516 nan 8.230 nan 0.000 0.449 132 S N 4.541 120.302 115.700 0.102 0.000 3.965 132 S HA 0.533 5.019 4.470 0.027 0.000 0.195 132 S C -0.314 174.396 174.600 0.184 0.000 1.449 132 S CA -0.423 57.864 58.200 0.145 0.000 0.965 132 S CB -0.587 62.721 63.200 0.181 0.000 1.459 132 S HN 0.399 nan 8.310 nan 0.000 0.476 133 L N -1.993 119.304 121.223 0.124 0.000 2.838 133 L HA 1.079 5.436 4.340 0.027 0.000 0.266 133 L C -0.306 176.625 176.870 0.102 0.000 1.040 133 L CA -0.775 54.133 54.840 0.113 0.000 0.906 133 L CB 0.764 42.903 42.059 0.134 0.000 1.501 133 L HN 0.230 nan 8.230 nan 0.000 0.407 134 G N -2.158 106.713 108.800 0.119 0.000 2.342 134 G HA2 0.781 4.757 3.960 0.027 0.000 0.297 134 G HA3 0.781 4.757 3.960 0.027 0.000 0.297 134 G C -1.043 173.989 174.900 0.219 0.000 1.313 134 G CA 0.263 45.467 45.100 0.173 0.000 0.830 134 G HN 1.595 nan 8.290 nan 0.000 0.506 135 G N -1.903 107.095 108.800 0.331 0.000 2.494 135 G HA2 0.714 4.690 3.960 0.027 0.000 0.308 135 G HA3 0.714 4.690 3.960 0.027 0.000 0.308 135 G C 0.189 175.342 174.900 0.422 0.000 1.263 135 G CA 0.484 45.776 45.100 0.320 0.000 0.840 135 G HN 1.684 nan 8.290 nan 0.000 0.479 136 G N -1.390 107.583 108.800 0.288 0.000 2.664 136 G HA2 0.417 4.393 3.960 0.027 0.000 0.242 136 G HA3 0.417 4.393 3.960 0.027 0.000 0.242 136 G C -0.136 174.870 174.900 0.176 0.000 1.225 136 G CA -0.067 45.119 45.100 0.142 0.000 0.849 136 G HN 0.920 nan 8.290 nan 0.000 0.581 137 Y N 0.742 121.013 120.300 -0.047 0.000 2.810 137 Y HA 0.271 4.837 4.550 0.027 0.000 0.332 137 Y C 0.664 176.560 175.900 -0.006 0.000 1.243 137 Y CA 1.055 59.132 58.100 -0.037 0.000 1.537 137 Y CB 0.511 38.924 38.460 -0.079 0.000 1.265 137 Y HN 0.467 nan 8.280 nan 0.000 0.572 138 S N 3.880 119.118 115.700 -0.771 0.000 2.736 138 S HA 0.269 4.755 4.470 0.027 0.000 0.285 138 S C 0.499 174.618 174.600 -0.802 0.000 1.163 138 S CA -0.222 57.620 58.200 -0.596 0.000 1.025 138 S CB 0.674 63.573 63.200 -0.503 0.000 1.030 138 S HN 0.894 nan 8.310 nan 0.000 0.486 139 S N 3.815 119.189 115.700 -0.544 0.000 2.399 139 S HA -0.081 4.405 4.470 0.027 0.000 0.231 139 S C 1.741 176.197 174.600 -0.239 0.000 1.022 139 S CA 1.543 59.554 58.200 -0.316 0.000 0.983 139 S CB -0.552 62.626 63.200 -0.036 0.000 0.803 139 S HN 0.592 nan 8.310 nan 0.000 0.480 140 S N 1.194 116.759 115.700 -0.225 0.000 2.387 140 S HA 0.032 4.518 4.470 0.027 0.000 0.226 140 S C 1.935 176.392 174.600 -0.238 0.000 1.026 140 S CA 1.080 59.170 58.200 -0.183 0.000 0.972 140 S CB -0.471 62.646 63.200 -0.138 0.000 0.814 140 S HN 0.438 nan 8.310 nan 0.000 0.477 141 V N 2.769 122.457 119.914 -0.378 0.000 2.358 141 V HA -0.151 3.985 4.120 0.027 0.000 0.246 141 V C 2.084 178.008 176.094 -0.283 0.000 1.047 141 V CA 1.560 63.613 62.300 -0.411 0.000 1.035 141 V CB -0.833 30.546 31.823 -0.741 0.000 0.658 141 V HN 0.383 nan 8.190 nan 0.000 0.452 142 N N 0.065 118.585 118.700 -0.301 0.000 2.104 142 N HA -0.159 4.597 4.740 0.027 0.000 0.190 142 N C 2.131 177.565 175.510 -0.126 0.000 1.024 142 N CA 1.799 54.732 53.050 -0.195 0.000 0.853 142 N CB -0.557 37.809 38.487 -0.201 0.000 1.008 142 N HN 0.429 nan 8.380 nan 0.000 0.424 143 S N -0.014 115.609 115.700 -0.127 0.000 2.382 143 S HA -0.004 4.482 4.470 0.027 0.000 0.228 143 S C 1.932 176.486 174.600 -0.076 0.000 1.027 143 S CA 1.176 59.326 58.200 -0.082 0.000 0.991 143 S CB -0.289 62.866 63.200 -0.075 0.000 0.823 143 S HN 0.384 nan 8.310 nan 0.000 0.469 144 A N 1.367 124.130 122.820 -0.095 0.000 1.902 144 A HA 0.170 4.506 4.320 0.027 0.000 0.217 144 A C 2.478 180.024 177.584 -0.065 0.000 1.181 144 A CA 1.897 53.887 52.037 -0.079 0.000 0.623 144 A CB -1.404 17.541 19.000 -0.092 0.000 0.818 144 A HN 0.772 nan 8.150 nan 0.000 0.443 145 A N -0.219 122.559 122.820 -0.070 0.000 1.902 145 A HA 0.184 4.520 4.320 0.027 0.000 0.217 145 A C 2.500 180.062 177.584 -0.036 0.000 1.181 145 A CA 2.018 54.027 52.037 -0.048 0.000 0.623 145 A CB -0.991 17.981 19.000 -0.047 0.000 0.818 145 A HN 1.055 nan 8.150 nan 0.000 0.443 146 A N -0.160 122.637 122.820 -0.038 0.000 1.902 146 A HA -0.176 4.160 4.320 0.027 0.000 0.217 146 A C 2.257 179.825 177.584 -0.027 0.000 1.181 146 A CA 1.544 53.565 52.037 -0.026 0.000 0.623 146 A CB -0.475 18.510 19.000 -0.024 0.000 0.818 146 A HN 0.547 nan 8.150 nan 0.000 0.443 147 R N -1.267 119.212 120.500 -0.035 0.000 2.081 147 R HA -0.116 4.240 4.340 0.027 0.000 0.235 147 R C 2.132 178.409 176.300 -0.038 0.000 1.131 147 R CA 1.426 57.505 56.100 -0.035 0.000 0.960 147 R CB -0.615 29.661 30.300 -0.040 0.000 0.856 147 R HN 0.485 nan 8.270 nan 0.000 0.436 148 L N 1.437 122.635 121.223 -0.042 0.000 2.012 148 L HA -0.233 4.123 4.340 0.027 0.000 0.210 148 L C 2.420 179.269 176.870 -0.035 0.000 1.073 148 L CA 1.906 56.717 54.840 -0.049 0.000 0.748 148 L CB -0.670 41.359 42.059 -0.049 0.000 0.891 148 L HN 0.078 nan 8.230 nan 0.000 0.431 149 Q N -0.311 119.476 119.800 -0.021 0.000 2.061 149 Q HA -0.209 4.147 4.340 0.027 0.000 0.204 149 Q C 2.401 178.395 176.000 -0.010 0.000 0.984 149 Q CA 2.598 58.396 55.803 -0.009 0.000 0.846 149 Q CB -0.545 28.192 28.738 -0.001 0.000 0.902 149 Q HN 0.740 nan 8.270 nan 0.000 0.421 150 S N -0.615 115.077 115.700 -0.014 0.000 2.400 150 S HA -0.187 4.300 4.470 0.027 0.000 0.232 150 S C 1.981 176.570 174.600 -0.018 0.000 1.025 150 S CA 1.394 59.586 58.200 -0.013 0.000 0.993 150 S CB -0.905 62.286 63.200 -0.015 0.000 0.808 150 S HN 0.530 nan 8.310 nan 0.000 0.478 151 S N 0.815 116.499 115.700 -0.027 0.000 2.507 151 S HA 0.330 4.816 4.470 0.027 0.000 0.235 151 S C 1.475 176.059 174.600 -0.026 0.000 0.988 151 S CA 0.664 58.844 58.200 -0.034 0.000 0.944 151 S CB -0.791 62.377 63.200 -0.053 0.000 0.762 151 S HN 1.731 nan 8.310 nan 0.000 0.526 152 G N -0.393 108.397 108.800 -0.016 0.000 2.151 152 G HA2 -0.109 3.867 3.960 0.027 0.000 0.156 152 G HA3 -0.109 3.867 3.960 0.027 0.000 0.156 152 G C -0.313 174.590 174.900 0.005 0.000 1.017 152 G CA -0.244 44.853 45.100 -0.005 0.000 0.686 152 G HN 0.677 nan 8.290 nan 0.000 0.503 153 V N 1.988 121.903 119.914 0.002 0.000 2.495 153 V HA 0.659 4.796 4.120 0.027 0.000 0.298 153 V C 0.717 176.826 176.094 0.026 0.000 1.031 153 V CA -0.994 61.317 62.300 0.019 0.000 0.871 153 V CB 1.819 33.639 31.823 -0.005 0.000 0.988 153 V HN 0.426 nan 8.190 nan 0.000 0.432 154 M N 5.898 125.524 119.600 0.043 0.000 2.266 154 M HA 0.290 4.786 4.480 0.027 0.000 0.340 154 M C -0.978 175.351 176.300 0.049 0.000 1.486 154 M CA 0.247 55.574 55.300 0.045 0.000 1.209 154 M CB 0.615 33.246 32.600 0.052 0.000 1.714 154 M HN 0.440 nan 8.290 nan 0.000 0.459 155 V N 5.857 125.794 119.914 0.038 0.000 2.383 155 V HA 0.583 4.719 4.120 0.027 0.000 0.275 155 V C 0.286 176.405 176.094 0.040 0.000 1.036 155 V CA -0.771 61.551 62.300 0.036 0.000 0.889 155 V CB 0.866 32.701 31.823 0.020 0.000 0.985 155 V HN 0.906 nan 8.190 nan 0.000 0.459 156 A N 5.475 128.323 122.820 0.047 0.000 2.303 156 A HA 0.867 5.203 4.320 0.027 0.000 0.320 156 A C -0.472 177.138 177.584 0.045 0.000 1.192 156 A CA -0.527 51.538 52.037 0.047 0.000 0.821 156 A CB 1.482 20.515 19.000 0.055 0.000 1.188 156 A HN 1.312 nan 8.150 nan 0.000 0.492 157 V N 0.103 120.038 119.914 0.036 0.000 2.823 157 V HA 0.909 5.045 4.120 0.027 0.000 0.312 157 V C 0.263 176.376 176.094 0.032 0.000 1.072 157 V CA -0.521 61.802 62.300 0.038 0.000 0.937 157 V CB 1.167 33.009 31.823 0.031 0.000 1.013 157 V HN 1.696 nan 8.190 nan 0.000 0.430 158 A N 3.067 125.913 122.820 0.043 0.000 2.462 158 A HA 0.692 5.028 4.320 0.027 0.000 0.243 158 A C 1.478 179.068 177.584 0.010 0.000 1.076 158 A CA 0.263 52.322 52.037 0.036 0.000 0.773 158 A CB 0.670 19.703 19.000 0.055 0.000 1.010 158 A HN 2.142 nan 8.150 nan 0.000 0.493 159 A N 2.029 124.839 122.820 -0.017 0.000 2.014 159 A HA 0.460 4.796 4.320 0.027 0.000 0.218 159 A C 1.474 179.013 177.584 -0.074 0.000 1.163 159 A CA 1.575 53.586 52.037 -0.044 0.000 0.652 159 A CB -0.857 18.089 19.000 -0.091 0.000 0.808 159 A HN 2.845 nan 8.150 nan 0.000 0.449 160 G N -1.530 107.232 108.800 -0.063 0.000 2.515 160 G HA2 0.007 3.983 3.960 0.027 0.000 0.686 160 G HA3 0.007 3.983 3.960 0.027 0.000 0.686 160 G C -0.768 174.088 174.900 -0.073 0.000 1.274 160 G CA -0.231 44.779 45.100 -0.150 0.000 0.874 160 G HN 0.241 nan 8.290 nan 0.000 0.631 161 N N 0.888 119.539 118.700 -0.082 0.000 2.467 161 N HA 0.160 4.917 4.740 0.027 0.000 0.278 161 N C 0.708 176.242 175.510 0.040 0.000 1.306 161 N CA -0.367 52.727 53.050 0.074 0.000 0.905 161 N CB 0.332 38.791 38.487 -0.046 0.000 1.236 161 N HN 0.534 nan 8.380 nan 0.000 0.509 162 N N 0.781 119.444 118.700 -0.062 0.000 2.236 162 N HA 0.000 4.757 4.740 0.027 0.000 0.196 162 N C -0.016 175.525 175.510 0.052 0.000 1.114 162 N CA -0.058 52.970 53.050 -0.037 0.000 0.859 162 N CB 0.373 38.771 38.487 -0.149 0.000 0.982 162 N HN 0.362 nan 8.380 nan 0.000 0.493 163 N N 0.674 119.433 118.700 0.099 0.000 2.714 163 N HA -0.237 4.519 4.740 0.027 0.000 0.252 163 N C -0.811 174.813 175.510 0.190 0.000 1.014 163 N CA 0.188 53.351 53.050 0.189 0.000 0.735 163 N CB -0.499 38.103 38.487 0.192 0.000 0.924 163 N HN 0.345 nan 8.380 nan 0.000 0.540 164 A N 0.080 122.835 122.820 -0.108 0.000 2.564 164 A HA 0.415 4.751 4.320 0.027 0.000 0.288 164 A C -1.005 176.104 177.584 -0.792 0.000 1.164 164 A CA -0.634 51.244 52.037 -0.265 0.000 0.712 164 A CB 1.229 20.255 19.000 0.043 0.000 1.303 164 A HN 0.308 nan 8.150 nan 0.000 0.418 165 D N 0.876 120.969 120.400 -0.511 0.000 2.371 165 D HA 0.353 5.009 4.640 0.027 0.000 0.256 165 D C 1.223 177.496 176.300 -0.045 0.000 1.193 165 D CA 0.700 54.484 54.000 -0.360 0.000 0.881 165 D CB 1.496 42.259 40.800 -0.062 0.000 1.143 165 D HN 0.571 nan 8.370 nan 0.000 0.473 166 A N 4.750 127.547 122.820 -0.037 0.000 2.216 166 A HA -0.176 4.160 4.320 0.027 0.000 0.214 166 A C 1.980 179.678 177.584 0.190 0.000 1.160 166 A CA 1.014 53.136 52.037 0.142 0.000 0.725 166 A CB -0.323 18.701 19.000 0.040 0.000 0.784 166 A HN 0.764 nan 8.150 nan 0.000 0.472 167 R N -0.045 120.513 120.500 0.098 0.000 2.211 167 R HA -0.117 4.239 4.340 0.027 0.000 0.240 167 R C 0.778 177.105 176.300 0.045 0.000 1.144 167 R CA 2.043 58.182 56.100 0.066 0.000 0.992 167 R CB -0.784 29.524 30.300 0.013 0.000 0.869 167 R HN 0.558 nan 8.270 nan 0.000 0.462 168 N N -1.025 117.667 118.700 -0.014 0.000 2.276 168 N HA 0.117 4.873 4.740 0.027 0.000 0.212 168 N C -1.169 174.045 175.510 -0.493 0.000 1.127 168 N CA -0.223 52.674 53.050 -0.255 0.000 0.834 168 N CB 0.372 38.620 38.487 -0.398 0.000 1.014 168 N HN 0.144 nan 8.380 nan 0.000 0.491 169 Y N -0.821 119.564 120.300 0.141 0.000 2.545 169 Y HA 0.514 5.081 4.550 0.028 0.000 0.348 169 Y C -0.181 175.773 175.900 0.090 0.000 1.002 169 Y CA -1.012 57.158 58.100 0.117 0.000 1.039 169 Y CB 1.938 40.438 38.460 0.068 0.000 1.271 169 Y HN -0.265 nan 8.280 nan 0.000 0.467 170 S N 2.434 118.247 115.700 0.188 0.000 2.536 170 S HA 0.345 4.831 4.470 0.027 0.000 0.287 170 S C -2.419 172.203 174.600 0.038 0.000 1.101 170 S CA -1.308 56.894 58.200 0.003 0.000 0.950 170 S CB 2.106 65.153 63.200 -0.256 0.000 1.056 170 S HN 0.476 nan 8.310 nan 0.000 0.481 171 P HA 0.145 nan 4.420 nan 0.000 0.249 171 P C 0.949 178.257 177.300 0.014 0.000 1.241 171 P CA 0.116 63.192 63.100 -0.040 0.000 0.781 171 P CB -0.164 31.510 31.700 -0.043 0.000 1.088 172 A N 1.716 124.573 122.820 0.062 0.000 1.948 172 A HA -0.207 4.129 4.320 0.027 0.000 0.220 172 A C 2.293 179.920 177.584 0.072 0.000 1.177 172 A CA 2.436 54.513 52.037 0.067 0.000 0.636 172 A CB -1.459 17.596 19.000 0.092 0.000 0.815 172 A HN 0.422 nan 8.150 nan 0.000 0.449 173 S N -0.558 115.204 115.700 0.104 0.000 2.603 173 S HA 0.078 4.564 4.470 0.027 0.000 0.220 173 S C 0.564 175.222 174.600 0.096 0.000 0.967 173 S CA 0.499 58.774 58.200 0.125 0.000 0.920 173 S CB -0.201 63.135 63.200 0.227 0.000 0.773 173 S HN 0.489 nan 8.310 nan 0.000 0.529 174 E N 3.152 123.381 120.200 0.048 0.000 2.265 174 E HA 0.242 4.608 4.350 0.027 0.000 0.272 174 E C -1.915 174.703 176.600 0.031 0.000 1.067 174 E CA -2.433 53.984 56.400 0.027 0.000 0.900 174 E CB 0.882 30.576 29.700 -0.010 0.000 1.017 174 E HN 0.109 nan 8.360 nan 0.000 0.431 175 P HA -0.118 nan 4.420 nan 0.000 0.220 175 P C 0.780 178.095 177.300 0.025 0.000 1.148 175 P CA 1.265 64.385 63.100 0.033 0.000 0.803 175 P CB 0.192 31.912 31.700 0.033 0.000 0.782 176 S N -1.643 114.069 115.700 0.019 0.000 2.562 176 S HA 0.076 4.562 4.470 0.027 0.000 0.221 176 S C 0.859 175.469 174.600 0.017 0.000 0.975 176 S CA -0.037 58.173 58.200 0.017 0.000 0.918 176 S CB -1.314 61.893 63.200 0.011 0.000 0.772 176 S HN 0.053 nan 8.310 nan 0.000 0.531 177 V N -1.901 118.023 119.914 0.017 0.000 3.211 177 V HA 0.605 4.742 4.120 0.027 0.000 0.319 177 V C 0.221 176.329 176.094 0.024 0.000 1.096 177 V CA -1.460 60.852 62.300 0.019 0.000 1.029 177 V CB 0.887 32.718 31.823 0.013 0.000 1.137 177 V HN 0.258 nan 8.190 nan 0.000 0.453 178 c N 2.184 120.800 118.600 0.028 0.000 2.256 178 c HA 0.630 5.217 4.570 0.027 0.000 0.333 178 c C 0.697 174.797 174.090 0.016 0.000 1.183 178 c CA 0.105 56.451 56.329 0.028 0.000 1.692 178 c CB -0.998 41.537 42.510 0.042 0.000 2.274 178 c HN 1.010 nan 8.230 nan 0.000 0.509 179 T N 5.322 119.877 114.554 0.000 0.000 2.744 179 T HA 0.415 4.781 4.350 0.027 0.000 0.291 179 T C -0.237 174.420 174.700 -0.072 0.000 0.957 179 T CA -0.225 61.862 62.100 -0.021 0.000 1.002 179 T CB 0.946 69.805 68.868 -0.015 0.000 0.919 179 T HN 0.476 nan 8.240 nan 0.000 0.468 180 V N 3.408 123.276 119.914 -0.077 0.000 2.357 180 V HA 0.658 4.794 4.120 0.027 0.000 0.284 180 V C 0.848 176.823 176.094 -0.198 0.000 1.018 180 V CA -0.807 61.420 62.300 -0.120 0.000 0.841 180 V CB 1.467 33.278 31.823 -0.020 0.000 0.991 180 V HN 1.006 nan 8.190 nan 0.000 0.437 181 G N 3.019 111.519 108.800 -0.500 0.000 2.522 181 G HA2 0.713 4.689 3.960 0.027 0.000 0.304 181 G HA3 0.713 4.689 3.960 0.027 0.000 0.304 181 G C -0.416 174.431 174.900 -0.089 0.000 1.210 181 G CA -0.176 44.593 45.100 -0.551 0.000 0.960 181 G HN 1.067 nan 8.290 nan 0.000 0.497 182 A N -0.197 122.755 122.820 0.219 0.000 2.337 182 A HA 0.811 5.147 4.320 0.027 0.000 0.329 182 A C 0.243 178.022 177.584 0.326 0.000 1.146 182 A CA -0.108 52.102 52.037 0.290 0.000 0.800 182 A CB 1.407 20.579 19.000 0.286 0.000 1.220 182 A HN 1.626 nan 8.150 nan 0.000 0.472 183 S N 0.792 116.652 115.700 0.268 0.000 2.638 183 S HA 0.786 5.272 4.470 0.027 0.000 0.302 183 S C -0.794 173.951 174.600 0.243 0.000 1.096 183 S CA -0.457 57.844 58.200 0.169 0.000 0.953 183 S CB 1.612 64.898 63.200 0.143 0.000 1.107 183 S HN 0.859 nan 8.310 nan 0.000 0.503 184 D N -0.529 119.924 120.400 0.089 0.000 2.494 184 D HA 0.307 4.963 4.640 0.027 0.000 0.259 184 D C 0.983 176.955 176.300 -0.547 0.000 1.109 184 D CA -1.103 52.856 54.000 -0.068 0.000 1.040 184 D CB 0.649 41.405 40.800 -0.074 0.000 1.175 184 D HN 0.581 nan 8.370 nan 0.000 0.584 185 R N -0.529 119.189 120.500 -1.303 0.000 2.285 185 R HA -0.111 4.245 4.340 0.027 0.000 0.213 185 R C -0.009 175.679 176.300 -1.020 0.000 1.068 185 R CA 0.779 55.812 56.100 -1.779 0.000 1.004 185 R CB -0.317 28.716 30.300 -2.113 0.000 0.873 185 R HN 0.554 nan 8.270 nan 0.000 0.467 186 Y N 0.837 120.913 120.300 -0.374 0.000 2.607 186 Y HA 0.239 4.798 4.550 0.014 0.000 0.266 186 Y C -0.260 175.549 175.900 -0.151 0.000 1.178 186 Y CA -0.642 57.331 58.100 -0.213 0.000 1.226 186 Y CB 0.463 38.817 38.460 -0.176 0.000 1.144 186 Y HN 0.088 nan 8.280 nan 0.000 0.528 187 D N 0.376 120.735 120.400 -0.068 0.000 2.945 187 D HA -0.208 4.449 4.640 0.027 0.000 0.225 187 D C -0.135 176.129 176.300 -0.061 0.000 1.158 187 D CA 0.583 54.557 54.000 -0.044 0.000 0.805 187 D CB -0.882 39.898 40.800 -0.033 0.000 1.098 187 D HN 0.412 nan 8.370 nan 0.000 0.426 188 R N 0.269 120.737 120.500 -0.053 0.000 2.457 188 R HA 0.419 4.775 4.340 0.027 0.000 0.284 188 R C 0.820 177.051 176.300 -0.115 0.000 1.024 188 R CA -0.822 55.230 56.100 -0.081 0.000 1.025 188 R CB 1.372 31.640 30.300 -0.053 0.000 1.063 188 R HN 0.041 nan 8.270 nan 0.000 0.493 189 R N 1.425 121.823 120.500 -0.170 0.000 2.538 189 R HA -0.015 4.341 4.340 0.027 0.000 0.282 189 R C -0.571 175.646 176.300 -0.137 0.000 1.009 189 R CA 0.297 56.296 56.100 -0.168 0.000 1.063 189 R CB 0.465 30.669 30.300 -0.160 0.000 0.945 189 R HN 0.564 nan 8.270 nan 0.000 0.414 190 S N 2.339 117.930 115.700 -0.181 0.000 2.558 190 S HA -0.079 4.407 4.470 0.027 0.000 0.288 190 S C 1.504 175.800 174.600 -0.506 0.000 1.318 190 S CA 0.092 58.024 58.200 -0.447 0.000 1.056 190 S CB 1.269 63.930 63.200 -0.899 0.000 0.853 190 S HN 0.833 nan 8.310 nan 0.000 0.505 191 S N 2.483 117.954 115.700 -0.382 0.000 2.400 191 S HA -0.192 4.294 4.470 0.027 0.000 0.232 191 S C 1.348 175.902 174.600 -0.075 0.000 1.025 191 S CA 1.450 59.563 58.200 -0.145 0.000 0.993 191 S CB -0.704 62.493 63.200 -0.005 0.000 0.808 191 S HN 0.834 nan 8.310 nan 0.000 0.478 192 F N 1.410 121.411 119.950 0.085 0.000 2.776 192 F HA 0.510 5.052 4.527 0.024 0.000 0.300 192 F C 0.933 176.782 175.800 0.082 0.000 1.116 192 F CA -0.643 57.399 58.000 0.070 0.000 1.375 192 F CB -0.881 38.146 39.000 0.044 0.000 1.109 192 F HN 0.105 nan 8.300 nan 0.000 0.585 193 S N 1.720 117.344 115.700 -0.127 0.000 2.516 193 S HA 0.105 4.591 4.470 0.027 0.000 0.282 193 S C 0.264 174.970 174.600 0.176 0.000 1.286 193 S CA -0.446 57.811 58.200 0.095 0.000 1.066 193 S CB -0.405 62.844 63.200 0.081 0.000 0.884 193 S HN 0.498 nan 8.310 nan 0.000 0.491 194 N N 2.265 121.014 118.700 0.081 0.000 2.297 194 N HA 0.325 5.081 4.740 0.027 0.000 0.232 194 N C -0.573 174.977 175.510 0.068 0.000 1.311 194 N CA 0.365 53.376 53.050 -0.064 0.000 0.897 194 N CB 0.291 38.674 38.487 -0.173 0.000 1.137 194 N HN 0.743 nan 8.380 nan 0.000 0.449 195 Y N -2.818 117.538 120.300 0.093 0.000 2.974 195 Y HA 0.791 5.357 4.550 0.026 0.000 0.310 195 Y C 0.037 175.996 175.900 0.098 0.000 1.551 195 Y CA -0.847 57.328 58.100 0.125 0.000 1.084 195 Y CB 0.665 39.227 38.460 0.171 0.000 1.446 195 Y HN 0.717 nan 8.280 nan 0.000 0.472 196 G N -0.201 108.826 108.800 0.379 0.000 2.423 196 G HA2 0.170 4.146 3.960 0.027 0.000 0.684 196 G HA3 0.170 4.146 3.960 0.027 0.000 0.684 196 G C 0.314 175.302 174.900 0.147 0.000 1.309 196 G CA -0.098 45.144 45.100 0.237 0.000 0.950 196 G HN 1.572 nan 8.290 nan 0.000 0.587 197 S N -1.334 114.431 115.700 0.108 0.000 2.419 197 S HA -0.093 4.394 4.470 0.027 0.000 0.235 197 S C 2.322 176.956 174.600 0.056 0.000 1.019 197 S CA 2.309 60.552 58.200 0.071 0.000 0.982 197 S CB -0.023 63.212 63.200 0.057 0.000 0.789 197 S HN 1.864 nan 8.310 nan 0.000 0.490 198 V N 0.642 120.588 119.914 0.054 0.000 3.041 198 V HA 0.233 4.369 4.120 0.027 0.000 0.260 198 V C 0.605 176.713 176.094 0.024 0.000 1.105 198 V CA 0.419 62.745 62.300 0.042 0.000 1.125 198 V CB -0.685 31.168 31.823 0.051 0.000 0.730 198 V HN 0.403 nan 8.190 nan 0.000 0.479 199 L N 0.966 122.198 121.223 0.015 0.000 2.456 199 L HA 0.167 4.523 4.340 0.027 0.000 0.272 199 L C 1.296 178.159 176.870 -0.011 0.000 1.189 199 L CA 0.961 55.778 54.840 -0.039 0.000 0.846 199 L CB 0.418 42.418 42.059 -0.098 0.000 1.111 199 L HN 0.226 nan 8.230 nan 0.000 0.475 200 D N 1.899 122.281 120.400 -0.030 0.000 2.422 200 D HA 0.238 4.895 4.640 0.027 0.000 0.218 200 D C -0.050 176.267 176.300 0.027 0.000 1.047 200 D CA 0.584 54.590 54.000 0.011 0.000 0.885 200 D CB 1.280 42.091 40.800 0.019 0.000 1.035 200 D HN 0.257 nan 8.370 nan 0.000 0.502 201 I N -0.670 119.884 120.570 -0.028 0.000 2.897 201 I HA 0.278 4.465 4.170 0.027 0.000 0.299 201 I C -2.009 174.050 176.117 -0.096 0.000 1.527 201 I CA -0.699 60.625 61.300 0.041 0.000 0.979 201 I CB 1.915 39.953 38.000 0.063 0.000 1.360 201 I HN -0.352 nan 8.210 nan 0.000 0.495 202 F N 3.303 123.287 119.950 0.056 0.000 2.492 202 F HA 0.874 5.417 4.527 0.027 0.000 0.327 202 F C 0.768 176.593 175.800 0.042 0.000 1.079 202 F CA -0.149 57.882 58.000 0.052 0.000 0.967 202 F CB 2.183 41.209 39.000 0.044 0.000 1.169 202 F HN 0.495 nan 8.300 nan 0.000 0.472 203 G N 1.316 110.227 108.800 0.185 0.000 2.680 203 G HA2 0.622 4.598 3.960 0.027 0.000 0.290 203 G HA3 0.622 4.598 3.960 0.027 0.000 0.290 203 G C -3.259 171.632 174.900 -0.015 0.000 1.355 203 G CA -2.090 43.041 45.100 0.051 0.000 0.903 203 G HN 0.228 nan 8.290 nan 0.000 0.474 204 P HA 0.213 nan 4.420 nan 0.000 0.263 204 P C 0.611 177.813 177.300 -0.163 0.000 1.195 204 P CA 0.518 63.384 63.100 -0.389 0.000 0.762 204 P CB 1.240 32.188 31.700 -1.254 0.000 0.799 205 G N 1.753 110.668 108.800 0.192 0.000 3.314 205 G HA2 0.048 4.024 3.960 0.027 0.000 0.230 205 G HA3 0.048 4.024 3.960 0.027 0.000 0.230 205 G C -0.168 175.009 174.900 0.462 0.000 1.058 205 G CA 0.104 45.393 45.100 0.315 0.000 0.926 205 G HN 0.415 nan 8.290 nan 0.000 0.564 206 T N 1.512 116.376 114.554 0.517 0.000 2.771 206 T HA 0.487 4.853 4.350 0.027 0.000 0.281 206 T C 0.363 175.370 174.700 0.512 0.000 0.982 206 T CA 0.066 62.453 62.100 0.479 0.000 0.978 206 T CB 1.364 70.431 68.868 0.332 0.000 0.930 206 T HN 0.245 nan 8.240 nan 0.000 0.447 207 S N 2.382 118.296 115.700 0.357 0.000 3.766 207 S HA -0.108 4.379 4.470 0.027 0.000 0.416 207 S C -0.073 174.763 174.600 0.392 0.000 0.902 207 S CA -0.150 58.241 58.200 0.319 0.000 1.283 207 S CB -1.178 62.183 63.200 0.269 0.000 0.891 207 S HN 0.576 nan 8.310 nan 0.000 0.556 208 I N 1.946 122.678 120.570 0.269 0.000 2.312 208 I HA 0.356 4.542 4.170 0.027 0.000 0.290 208 I C 0.259 176.492 176.117 0.193 0.000 1.008 208 I CA -0.750 60.664 61.300 0.190 0.000 1.226 208 I CB 1.072 39.211 38.000 0.232 0.000 1.371 208 I HN 0.390 nan 8.210 nan 0.000 0.468 209 L N 6.584 127.850 121.223 0.072 0.000 2.331 209 L HA 0.504 4.860 4.340 0.027 0.000 0.278 209 L C 0.234 176.906 176.870 -0.329 0.000 1.106 209 L CA 1.052 55.862 54.840 -0.050 0.000 0.824 209 L CB 0.930 42.981 42.059 -0.013 0.000 1.142 209 L HN 0.742 nan 8.230 nan 0.000 0.443 210 S N 1.596 116.922 115.700 -0.623 0.000 2.703 210 S HA 0.606 5.092 4.470 0.027 0.000 0.273 210 S C -0.778 173.349 174.600 -0.787 0.000 1.178 210 S CA -0.088 57.531 58.200 -0.969 0.000 0.838 210 S CB 0.787 63.288 63.200 -1.165 0.000 1.178 210 S HN 0.901 nan 8.310 nan 0.000 0.494 211 T N 0.508 114.705 114.554 -0.595 0.000 2.900 211 T HA 0.395 4.761 4.350 0.027 0.000 0.307 211 T C -0.390 174.379 174.700 0.114 0.000 1.065 211 T CA -0.220 61.665 62.100 -0.358 0.000 1.105 211 T CB 0.358 68.836 68.868 -0.649 0.000 0.979 211 T HN 0.551 nan 8.240 nan 0.000 0.544 212 W N 2.217 123.514 121.300 -0.005 0.000 3.047 212 W HA 0.491 5.169 4.660 0.031 0.000 0.341 212 W C -0.451 176.168 176.519 0.168 0.000 1.225 212 W CA -1.634 55.771 57.345 0.101 0.000 1.150 212 W CB 1.612 31.122 29.460 0.083 0.000 1.470 212 W HN 0.929 nan 8.180 nan 0.000 0.578 213 I N 0.725 121.152 120.570 -0.238 0.000 3.060 213 I HA 0.483 4.669 4.170 0.027 0.000 0.285 213 I C 1.145 177.326 176.117 0.107 0.000 1.190 213 I CA 1.003 62.257 61.300 -0.076 0.000 1.363 213 I CB 0.102 37.965 38.000 -0.229 0.000 1.396 213 I HN 0.760 nan 8.210 nan 0.000 0.607 214 G N 2.218 111.052 108.800 0.057 0.000 2.160 214 G HA2 -0.061 3.915 3.960 0.027 0.000 0.251 214 G HA3 -0.061 3.915 3.960 0.027 0.000 0.251 214 G C 0.957 175.856 174.900 -0.002 0.000 1.008 214 G CA 0.348 45.475 45.100 0.046 0.000 0.724 214 G HN 2.249 nan 8.290 nan 0.000 0.514 215 G N -1.532 107.220 108.800 -0.080 0.000 2.249 215 G HA2 0.101 4.078 3.960 0.027 0.000 0.273 215 G HA3 0.101 4.078 3.960 0.027 0.000 0.273 215 G C 0.767 175.557 174.900 -0.183 0.000 1.036 215 G CA 1.572 46.409 45.100 -0.439 0.000 0.824 215 G HN 2.398 nan 8.290 nan 0.000 0.504 216 S N -1.371 114.426 115.700 0.162 0.000 2.753 216 S HA 0.940 5.427 4.470 0.027 0.000 0.302 216 S C 0.078 174.856 174.600 0.297 0.000 1.104 216 S CA 0.467 58.794 58.200 0.212 0.000 0.968 216 S CB 2.435 65.751 63.200 0.193 0.000 1.278 216 S HN 1.669 nan 8.310 nan 0.000 0.549 217 T N -1.851 112.786 114.554 0.139 0.000 2.864 217 T HA 0.830 5.197 4.350 0.027 0.000 0.299 217 T C -1.062 173.602 174.700 -0.060 0.000 1.166 217 T CA -0.859 61.238 62.100 -0.006 0.000 1.007 217 T CB 1.773 70.542 68.868 -0.166 0.000 1.219 217 T HN 0.863 nan 8.240 nan 0.000 0.506 218 R N -0.086 120.350 120.500 -0.107 0.000 2.633 218 R HA 0.595 4.951 4.340 0.027 0.000 0.255 218 R C -1.564 174.713 176.300 -0.038 0.000 1.106 218 R CA -0.271 55.728 56.100 -0.169 0.000 0.959 218 R CB 2.175 32.292 30.300 -0.306 0.000 1.259 218 R HN 0.879 nan 8.270 nan 0.000 0.453 219 S N 4.827 120.483 115.700 -0.073 0.000 2.429 219 S HA 0.745 5.231 4.470 0.027 0.000 0.302 219 S C -0.181 174.370 174.600 -0.081 0.000 1.115 219 S CA -0.597 57.612 58.200 0.016 0.000 1.095 219 S CB 0.054 63.274 63.200 0.033 0.000 0.987 219 S HN 0.459 nan 8.310 nan 0.000 0.474 220 I N 1.095 121.610 120.570 -0.092 0.000 3.264 220 I HA 0.791 4.977 4.170 0.027 0.000 0.315 220 I C -0.704 175.389 176.117 -0.040 0.000 1.154 220 I CA -0.926 60.273 61.300 -0.170 0.000 0.962 220 I CB 2.097 39.882 38.000 -0.359 0.000 1.265 220 I HN 0.417 nan 8.210 nan 0.000 0.463 221 S N 0.170 115.832 115.700 -0.063 0.000 2.568 221 S HA 0.989 5.475 4.470 0.027 0.000 0.293 221 S C -0.323 174.155 174.600 -0.204 0.000 1.089 221 S CA -0.320 57.883 58.200 0.005 0.000 0.945 221 S CB 1.788 65.035 63.200 0.079 0.000 1.077 221 S HN 1.335 nan 8.310 nan 0.000 0.485 222 G N 0.289 109.034 108.800 -0.093 0.000 2.347 222 G HA2 0.286 4.262 3.960 0.027 0.000 0.303 222 G HA3 0.286 4.262 3.960 0.027 0.000 0.303 222 G C 0.336 175.372 174.900 0.228 0.000 1.481 222 G CA -0.015 44.935 45.100 -0.250 0.000 0.914 222 G HN 0.750 nan 8.290 nan 0.000 0.638 223 T N -1.749 112.973 114.554 0.280 0.000 2.977 223 T HA -0.042 4.324 4.350 0.027 0.000 0.271 223 T C 2.283 177.072 174.700 0.147 0.000 1.105 223 T CA 2.279 64.516 62.100 0.228 0.000 1.116 223 T CB -0.143 68.821 68.868 0.160 0.000 0.878 223 T HN 0.509 nan 8.240 nan 0.000 0.509 224 S N 1.163 116.932 115.700 0.115 0.000 2.419 224 S HA 0.037 4.523 4.470 0.027 0.000 0.233 224 S C 1.711 176.415 174.600 0.175 0.000 1.016 224 S CA 1.214 59.499 58.200 0.141 0.000 0.974 224 S CB -0.364 62.927 63.200 0.152 0.000 0.786 224 S HN 0.390 nan 8.310 nan 0.000 0.492 225 M N 0.536 120.252 119.600 0.193 0.000 2.486 225 M HA 0.318 4.814 4.480 0.027 0.000 0.264 225 M C 2.114 178.596 176.300 0.302 0.000 1.125 225 M CA 0.542 55.989 55.300 0.245 0.000 1.144 225 M CB -0.633 32.123 32.600 0.261 0.000 1.353 225 M HN 0.268 nan 8.290 nan 0.000 0.466 226 A N -0.623 122.345 122.820 0.247 0.000 1.929 226 A HA -0.094 4.242 4.320 0.027 0.000 0.216 226 A C 2.232 179.932 177.584 0.194 0.000 1.176 226 A CA 2.020 54.184 52.037 0.211 0.000 0.628 226 A CB -1.150 17.940 19.000 0.149 0.000 0.816 226 A HN 0.421 nan 8.150 nan 0.000 0.444 227 T N 1.008 115.649 114.554 0.145 0.000 2.652 227 T HA -0.101 4.266 4.350 0.027 0.000 0.267 227 T C -0.273 174.483 174.700 0.092 0.000 1.039 227 T CA 1.844 64.006 62.100 0.102 0.000 1.153 227 T CB -1.166 67.754 68.868 0.086 0.000 0.863 227 T HN 0.490 nan 8.240 nan 0.000 0.428 228 P HA -0.093 nan 4.420 nan 0.000 0.222 228 P C 1.167 178.440 177.300 -0.044 0.000 1.147 228 P CA 1.186 64.287 63.100 0.001 0.000 0.790 228 P CB -0.204 31.472 31.700 -0.040 0.000 0.780 229 H N -0.300 118.752 119.070 -0.030 0.000 2.321 229 H HA -0.049 4.522 4.556 0.025 0.000 0.300 229 H C 2.030 177.343 175.328 -0.024 0.000 1.087 229 H CA 1.275 57.284 56.048 -0.065 0.000 1.319 229 H CB -0.554 29.155 29.762 -0.089 0.000 1.379 229 H HN -0.005 nan 8.280 nan 0.000 0.501 230 V N 1.069 121.068 119.914 0.142 0.000 2.358 230 V HA -0.198 3.938 4.120 0.027 0.000 0.246 230 V C 2.831 178.975 176.094 0.084 0.000 1.047 230 V CA 1.348 63.712 62.300 0.107 0.000 1.035 230 V CB -0.897 30.982 31.823 0.094 0.000 0.658 230 V HN 0.439 nan 8.190 nan 0.000 0.452 231 A N 0.691 123.549 122.820 0.063 0.000 1.877 231 A HA -0.111 4.225 4.320 0.027 0.000 0.216 231 A C 2.428 180.037 177.584 0.041 0.000 1.186 231 A CA 2.034 54.102 52.037 0.051 0.000 0.620 231 A CB -1.275 17.749 19.000 0.040 0.000 0.822 231 A HN 0.518 nan 8.150 nan 0.000 0.443 232 G N -0.309 108.499 108.800 0.012 0.000 2.418 232 G HA2 -0.141 3.835 3.960 0.027 0.000 0.217 232 G HA3 -0.141 3.835 3.960 0.027 0.000 0.217 232 G C 1.489 176.425 174.900 0.059 0.000 1.158 232 G CA 1.201 46.301 45.100 -0.000 0.000 0.771 232 G HN 0.499 nan 8.290 nan 0.000 0.545 233 L N 1.433 122.699 121.223 0.071 0.000 2.046 233 L HA 0.124 4.480 4.340 0.027 0.000 0.208 233 L C 3.050 180.038 176.870 0.197 0.000 1.077 233 L CA 2.174 57.094 54.840 0.133 0.000 0.747 233 L CB -0.770 41.364 42.059 0.125 0.000 0.896 233 L HN 0.233 nan 8.230 nan 0.000 0.432 234 A N -0.396 122.508 122.820 0.139 0.000 1.883 234 A HA -0.152 4.185 4.320 0.027 0.000 0.217 234 A C 2.470 180.111 177.584 0.094 0.000 1.186 234 A CA 2.067 54.174 52.037 0.117 0.000 0.624 234 A CB -1.270 17.784 19.000 0.090 0.000 0.822 234 A HN 0.598 nan 8.150 nan 0.000 0.444 235 A N -1.434 121.439 122.820 0.088 0.000 1.902 235 A HA -0.130 4.206 4.320 0.027 0.000 0.217 235 A C 2.159 179.789 177.584 0.077 0.000 1.181 235 A CA 1.728 53.801 52.037 0.059 0.000 0.623 235 A CB -0.899 18.123 19.000 0.036 0.000 0.818 235 A HN 0.821 nan 8.150 nan 0.000 0.443 236 Y N 0.545 120.844 120.300 -0.003 0.000 2.128 236 Y HA -0.185 4.383 4.550 0.030 0.000 0.284 236 Y C 1.893 177.795 175.900 0.003 0.000 1.154 236 Y CA 2.037 60.139 58.100 0.003 0.000 1.149 236 Y CB -0.290 38.185 38.460 0.025 0.000 0.976 236 Y HN 0.209 nan 8.280 nan 0.000 0.505 237 L N -0.584 120.671 121.223 0.053 0.000 2.141 237 L HA -0.212 4.144 4.340 0.027 0.000 0.209 237 L C 2.437 179.208 176.870 -0.165 0.000 1.094 237 L CA 1.367 56.156 54.840 -0.086 0.000 0.763 237 L CB -0.442 41.643 42.059 0.043 0.000 0.908 237 L HN 0.338 nan 8.230 nan 0.000 0.437 238 M N -0.594 118.947 119.600 -0.099 0.000 2.132 238 M HA -0.150 4.347 4.480 0.027 0.000 0.263 238 M C 2.457 178.692 176.300 -0.109 0.000 1.065 238 M CA 2.187 57.429 55.300 -0.097 0.000 1.122 238 M CB -0.613 31.960 32.600 -0.045 0.000 1.365 238 M HN 0.379 nan 8.290 nan 0.000 0.411 239 T N -0.575 113.909 114.554 -0.117 0.000 2.788 239 T HA -0.114 4.252 4.350 0.027 0.000 0.268 239 T C 1.660 176.265 174.700 -0.157 0.000 1.044 239 T CA 1.063 63.089 62.100 -0.122 0.000 1.139 239 T CB -0.730 68.069 68.868 -0.115 0.000 0.867 239 T HN 0.371 nan 8.240 nan 0.000 0.454 240 L N 0.801 121.883 121.223 -0.236 0.000 2.465 240 L HA 0.230 4.586 4.340 0.027 0.000 0.224 240 L C 2.213 178.993 176.870 -0.149 0.000 1.145 240 L CA 0.672 55.382 54.840 -0.217 0.000 0.834 240 L CB -0.833 41.045 42.059 -0.302 0.000 0.944 240 L HN 0.679 nan 8.230 nan 0.000 0.451 241 G N -0.305 108.408 108.800 -0.144 0.000 2.148 241 G HA2 -0.276 3.700 3.960 0.027 0.000 0.254 241 G HA3 -0.276 3.700 3.960 0.027 0.000 0.254 241 G C 1.039 175.847 174.900 -0.154 0.000 0.981 241 G CA 0.316 45.344 45.100 -0.121 0.000 0.670 241 G HN 0.212 nan 8.290 nan 0.000 0.528 242 K N -0.531 119.732 120.400 -0.228 0.000 2.217 242 K HA 0.108 4.444 4.320 0.027 0.000 0.202 242 K C 1.226 177.506 176.600 -0.534 0.000 1.051 242 K CA 1.494 57.563 56.287 -0.363 0.000 0.952 242 K CB 0.070 32.291 32.500 -0.465 0.000 0.736 242 K HN 0.550 nan 8.250 nan 0.000 0.453 243 T N -0.671 113.644 114.554 -0.398 0.000 2.693 243 T HA 0.274 4.641 4.350 0.027 0.000 0.304 243 T C -1.423 173.187 174.700 -0.149 0.000 1.471 243 T CA -0.533 61.378 62.100 -0.314 0.000 0.993 243 T CB 1.599 70.206 68.868 -0.435 0.000 1.554 243 T HN 0.235 nan 8.240 nan 0.000 0.496 244 T N -0.995 113.511 114.554 -0.080 0.000 2.864 244 T HA 0.760 5.126 4.350 0.027 0.000 0.289 244 T C 1.487 176.181 174.700 -0.009 0.000 1.082 244 T CA 0.013 62.090 62.100 -0.038 0.000 1.009 244 T CB 1.074 69.928 68.868 -0.024 0.000 1.234 244 T HN 0.810 nan 8.240 nan 0.000 0.526 245 A N 0.521 123.343 122.820 0.003 0.000 1.933 245 A HA 0.240 4.576 4.320 0.027 0.000 0.218 245 A C 2.495 180.093 177.584 0.023 0.000 1.175 245 A CA 1.957 54.005 52.037 0.018 0.000 0.628 245 A CB -1.500 17.512 19.000 0.020 0.000 0.814 245 A HN 1.348 nan 8.150 nan 0.000 0.444 246 A N -0.366 122.465 122.820 0.017 0.000 2.066 246 A HA 0.087 4.423 4.320 0.027 0.000 0.218 246 A C 2.011 179.615 177.584 0.033 0.000 1.157 246 A CA 1.898 53.947 52.037 0.021 0.000 0.670 246 A CB -0.405 18.604 19.000 0.015 0.000 0.804 246 A HN 1.088 nan 8.150 nan 0.000 0.453 247 S N -2.425 113.298 115.700 0.039 0.000 2.819 247 S HA 0.545 5.031 4.470 0.027 0.000 0.249 247 S C 1.434 176.094 174.600 0.100 0.000 1.030 247 S CA 0.571 58.810 58.200 0.064 0.000 1.052 247 S CB 0.122 63.361 63.200 0.065 0.000 1.017 247 S HN 0.653 nan 8.310 nan 0.000 0.576 248 A N 1.034 123.903 122.820 0.081 0.000 1.902 248 A HA -0.073 4.263 4.320 0.027 0.000 0.217 248 A C 2.348 180.026 177.584 0.156 0.000 1.181 248 A CA 1.468 53.574 52.037 0.115 0.000 0.623 248 A CB -1.450 17.595 19.000 0.075 0.000 0.818 248 A HN 0.719 nan 8.150 nan 0.000 0.443 249 c N -0.948 117.719 118.600 0.111 0.000 2.429 249 c HA -0.062 4.524 4.570 0.027 0.000 0.277 249 c C 2.799 176.953 174.090 0.107 0.000 1.262 249 c CA 1.472 57.862 56.329 0.100 0.000 1.733 249 c CB -1.274 41.278 42.510 0.070 0.000 2.010 249 c HN 0.671 nan 8.230 nan 0.000 0.483 250 R N -1.449 119.115 120.500 0.107 0.000 2.081 250 R HA -0.143 4.214 4.340 0.027 0.000 0.235 250 R C 2.201 178.572 176.300 0.117 0.000 1.131 250 R CA 2.158 58.316 56.100 0.097 0.000 0.960 250 R CB -0.670 29.684 30.300 0.090 0.000 0.856 250 R HN 0.779 nan 8.270 nan 0.000 0.436 251 Y N 0.609 120.938 120.300 0.048 0.000 2.181 251 Y HA -0.172 4.394 4.550 0.027 0.000 0.288 251 Y C 1.815 177.755 175.900 0.067 0.000 1.146 251 Y CA 1.689 59.821 58.100 0.052 0.000 1.164 251 Y CB -0.088 38.400 38.460 0.047 0.000 0.982 251 Y HN 0.001 nan 8.280 nan 0.000 0.515 252 I N -0.018 120.669 120.570 0.194 0.000 2.226 252 I HA -0.348 3.838 4.170 0.027 0.000 0.245 252 I C 2.651 178.797 176.117 0.049 0.000 1.100 252 I CA 1.283 62.658 61.300 0.126 0.000 1.374 252 I CB -0.704 37.397 38.000 0.168 0.000 1.057 252 I HN 0.344 nan 8.210 nan 0.000 0.413 253 A N 0.405 123.257 122.820 0.053 0.000 1.902 253 A HA -0.227 4.109 4.320 0.027 0.000 0.217 253 A C 1.901 179.488 177.584 0.006 0.000 1.181 253 A CA 2.019 54.083 52.037 0.044 0.000 0.623 253 A CB -0.545 18.486 19.000 0.050 0.000 0.818 253 A HN 0.351 nan 8.150 nan 0.000 0.443 254 D N -0.526 119.847 120.400 -0.046 0.000 2.219 254 D HA -0.077 4.579 4.640 0.027 0.000 0.205 254 D C 1.837 178.070 176.300 -0.112 0.000 0.970 254 D CA 1.830 55.783 54.000 -0.078 0.000 0.851 254 D CB -0.357 40.385 40.800 -0.096 0.000 0.943 254 D HN 0.630 nan 8.370 nan 0.000 0.488 255 T N -2.440 112.009 114.554 -0.176 0.000 3.105 255 T HA 0.521 4.888 4.350 0.027 0.000 0.253 255 T C 0.793 175.545 174.700 0.087 0.000 1.047 255 T CA -0.312 61.715 62.100 -0.121 0.000 0.944 255 T CB 0.246 68.916 68.868 -0.329 0.000 1.016 255 T HN 0.052 nan 8.240 nan 0.000 0.544 256 A N 1.764 124.639 122.820 0.092 0.000 2.406 256 A HA 0.419 4.755 4.320 0.027 0.000 0.243 256 A C 0.209 177.881 177.584 0.148 0.000 1.082 256 A CA -0.576 51.559 52.037 0.164 0.000 0.786 256 A CB -0.297 18.774 19.000 0.119 0.000 1.029 256 A HN 0.604 nan 8.150 nan 0.000 0.495 257 N N 0.704 119.465 118.700 0.101 0.000 2.468 257 N HA 0.217 4.973 4.740 0.027 0.000 0.265 257 N C -0.586 174.927 175.510 0.006 0.000 1.199 257 N CA 0.386 53.421 53.050 -0.025 0.000 0.928 257 N CB 0.513 38.929 38.487 -0.119 0.000 1.059 257 N HN 0.491 nan 8.380 nan 0.000 0.467 258 K N 1.249 121.645 120.400 -0.006 0.000 2.221 258 K HA 0.360 4.696 4.320 0.027 0.000 0.258 258 K C 0.575 177.164 176.600 -0.018 0.000 0.944 258 K CA -0.790 55.497 56.287 -0.000 0.000 0.823 258 K CB 1.860 34.365 32.500 0.007 0.000 1.113 258 K HN 0.727 nan 8.250 nan 0.000 0.431 259 G N 2.571 111.357 108.800 -0.023 0.000 2.179 259 G HA2 -0.235 3.741 3.960 0.027 0.000 0.257 259 G HA3 -0.235 3.741 3.960 0.027 0.000 0.257 259 G C 0.052 174.925 174.900 -0.044 0.000 1.010 259 G CA 0.349 45.428 45.100 -0.034 0.000 0.736 259 G HN 0.744 nan 8.290 nan 0.000 0.513 260 D N -0.525 119.843 120.400 -0.053 0.000 2.367 260 D HA 0.166 4.823 4.640 0.027 0.000 0.207 260 D C 1.550 177.806 176.300 -0.072 0.000 1.034 260 D CA 0.180 54.147 54.000 -0.055 0.000 0.861 260 D CB 0.407 41.176 40.800 -0.052 0.000 0.943 260 D HN 0.483 nan 8.370 nan 0.000 0.515 261 L N 1.226 122.383 121.223 -0.109 0.000 2.334 261 L HA 0.257 4.613 4.340 0.027 0.000 0.277 261 L C 0.811 177.594 176.870 -0.144 0.000 1.075 261 L CA -0.517 54.229 54.840 -0.157 0.000 0.804 261 L CB 1.453 43.336 42.059 -0.294 0.000 1.174 261 L HN -0.128 nan 8.230 nan 0.000 0.438 262 S N 0.743 116.365 115.700 -0.130 0.000 2.651 262 S HA 0.331 4.817 4.470 0.027 0.000 0.291 262 S C 0.373 174.895 174.600 -0.130 0.000 1.141 262 S CA -0.621 57.514 58.200 -0.107 0.000 1.027 262 S CB 1.423 64.576 63.200 -0.078 0.000 1.043 262 S HN 0.744 nan 8.310 nan 0.000 0.530 263 N N -0.396 118.241 118.700 -0.104 0.000 2.725 263 N HA -0.128 4.628 4.740 0.027 0.000 0.249 263 N C -0.958 174.471 175.510 -0.135 0.000 1.103 263 N CA 0.425 53.411 53.050 -0.107 0.000 0.707 263 N CB -1.470 36.959 38.487 -0.097 0.000 1.043 263 N HN 0.662 nan 8.380 nan 0.000 0.553 264 I N 1.320 121.805 120.570 -0.140 0.000 2.322 264 I HA 0.277 4.463 4.170 0.027 0.000 0.292 264 I C -1.492 174.575 176.117 -0.084 0.000 1.060 264 I CA -1.679 59.540 61.300 -0.134 0.000 1.309 264 I CB 0.291 38.196 38.000 -0.159 0.000 1.415 264 I HN 0.023 nan 8.210 nan 0.000 0.492 265 P HA 0.040 nan 4.420 nan 0.000 0.268 265 P C -0.171 177.149 177.300 0.033 0.000 1.205 265 P CA -0.302 62.736 63.100 -0.103 0.000 0.771 265 P CB 0.329 31.825 31.700 -0.340 0.000 0.858 266 F N 2.269 122.187 119.950 -0.052 0.000 2.604 266 F HA 0.202 4.745 4.527 0.027 0.000 0.393 266 F C 1.613 177.425 175.800 0.020 0.000 1.043 266 F CA 2.237 60.229 58.000 -0.013 0.000 1.227 266 F CB -0.270 38.723 39.000 -0.013 0.000 1.016 266 F HN 0.669 nan 8.300 nan 0.000 0.556 267 G N 2.845 111.419 108.800 -0.376 0.000 2.194 267 G HA2 -0.226 3.750 3.960 0.027 0.000 0.236 267 G HA3 -0.226 3.750 3.960 0.027 0.000 0.236 267 G C 0.250 175.130 174.900 -0.033 0.000 0.987 267 G CA 0.046 45.036 45.100 -0.183 0.000 0.635 267 G HN 0.838 nan 8.290 nan 0.000 0.520 268 T N 1.609 116.171 114.554 0.015 0.000 2.829 268 T HA 0.577 4.943 4.350 0.027 0.000 0.282 268 T C 0.776 175.532 174.700 0.094 0.000 0.990 268 T CA 0.139 62.309 62.100 0.118 0.000 1.028 268 T CB 2.125 71.130 68.868 0.228 0.000 0.951 268 T HN 1.362 nan 8.240 nan 0.000 0.460 269 V N 2.180 122.178 119.914 0.141 0.000 2.788 269 V HA 0.205 4.341 4.120 0.027 0.000 0.307 269 V C 0.389 176.584 176.094 0.169 0.000 1.069 269 V CA -0.409 61.967 62.300 0.128 0.000 1.173 269 V CB -0.005 31.900 31.823 0.136 0.000 0.925 269 V HN 0.956 nan 8.190 nan 0.000 0.492 270 N N 4.102 122.840 118.700 0.064 0.000 3.091 270 N HA 0.588 5.344 4.740 0.027 0.000 0.255 270 N C -1.125 174.407 175.510 0.036 0.000 1.204 270 N CA -0.485 52.565 53.050 -0.001 0.000 0.990 270 N CB 0.165 38.621 38.487 -0.051 0.000 1.260 270 N HN 0.789 nan 8.380 nan 0.000 0.502 271 L N 2.470 123.770 121.223 0.127 0.000 2.438 271 L HA 0.516 4.873 4.340 0.027 0.000 0.270 271 L C -1.326 175.662 176.870 0.196 0.000 0.972 271 L CA -0.974 53.948 54.840 0.137 0.000 0.831 271 L CB 2.014 44.158 42.059 0.141 0.000 1.273 271 L HN 0.255 nan 8.230 nan 0.000 0.405 272 L N 3.090 124.394 121.223 0.136 0.000 2.356 272 L HA 0.783 5.140 4.340 0.027 0.000 0.277 272 L C 0.236 177.202 176.870 0.161 0.000 0.996 272 L CA -0.205 54.727 54.840 0.152 0.000 0.822 272 L CB 1.699 43.810 42.059 0.087 0.000 1.256 272 L HN 0.698 nan 8.230 nan 0.000 0.413 273 A N 4.251 127.172 122.820 0.168 0.000 2.565 273 A HA 0.289 4.625 4.320 0.027 0.000 0.237 273 A C -1.200 176.534 177.584 0.250 0.000 1.053 273 A CA 0.562 52.706 52.037 0.178 0.000 0.755 273 A CB -0.396 18.688 19.000 0.139 0.000 0.980 273 A HN 0.778 nan 8.150 nan 0.000 0.506 274 Y N 2.057 122.416 120.300 0.099 0.000 2.441 274 Y HA 0.308 4.873 4.550 0.026 0.000 0.334 274 Y C 0.581 176.573 175.900 0.154 0.000 1.061 274 Y CA -1.080 57.089 58.100 0.114 0.000 1.032 274 Y CB 1.178 39.696 38.460 0.096 0.000 1.266 274 Y HN 0.828 nan 8.280 nan 0.000 0.441 275 N N 3.092 121.723 118.700 -0.115 0.000 2.467 275 N HA -0.085 4.671 4.740 0.027 0.000 0.184 275 N C -0.523 174.843 175.510 -0.240 0.000 1.106 275 N CA 0.551 53.555 53.050 -0.076 0.000 0.892 275 N CB -0.120 38.373 38.487 0.009 0.000 0.969 275 N HN 0.746 nan 8.380 nan 0.000 0.454 276 N N -0.118 117.957 118.700 -1.042 0.000 2.696 276 N HA -0.275 4.482 4.740 0.027 0.000 0.249 276 N C -1.197 174.244 175.510 -0.116 0.000 1.090 276 N CA 0.655 53.275 53.050 -0.717 0.000 0.716 276 N CB -1.329 36.964 38.487 -0.323 0.000 1.020 276 N HN 0.537 nan 8.380 nan 0.000 0.548 277 Y N 1.274 121.511 120.300 -0.105 0.000 2.359 277 Y HA 0.322 4.887 4.550 0.025 0.000 0.334 277 Y C 0.490 176.411 175.900 0.035 0.000 1.058 277 Y CA 0.119 58.246 58.100 0.044 0.000 1.244 277 Y CB 0.468 39.001 38.460 0.122 0.000 1.187 277 Y HN 0.218 nan 8.280 nan 0.000 0.510 278 Q N 5.674 125.125 119.800 -0.582 0.000 2.400 278 Q HA 0.763 5.119 4.340 0.027 0.000 0.255 278 Q C 0.138 175.600 176.000 -0.896 0.000 1.008 278 Q CA -0.407 55.075 55.803 -0.536 0.000 0.841 278 Q CB 0.561 nan 28.738 nan 0.000 1.220 278 Q HN 1.174 nan 8.270 nan 0.000 0.474 279 A N 0.000 122.315 122.820 -0.841 0.000 2.254 279 A HA 0.000 4.336 4.320 0.027 0.000 0.244 279 A CA 0.000 51.700 52.037 -0.561 0.000 0.836 279 A CB 0.000 18.818 19.000 -0.303 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486