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 2duj_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTDILS 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 0.000 177.216 177.584 -0.613 0.000 1.274 1 A CA 0.000 51.680 52.037 -0.595 0.000 0.836 1 A CB 0.000 18.372 19.000 -1.046 0.000 0.831 2 A N 0.480 123.076 122.820 -0.374 0.000 2.427 2 A HA 0.756 5.035 4.320 -0.068 0.000 0.298 2 A C -0.815 176.697 177.584 -0.120 0.000 1.036 2 A CA -0.219 51.663 52.037 -0.259 0.000 0.701 2 A CB 1.507 20.418 19.000 -0.149 0.000 1.250 2 A HN 1.092 nan 8.150 nan 0.000 0.412 3 Q N 1.954 121.732 119.800 -0.037 0.000 2.347 3 Q HA 0.500 4.799 4.340 -0.068 0.000 0.262 3 Q C -0.074 175.901 176.000 -0.043 0.000 0.980 3 Q CA -0.414 55.404 55.803 0.025 0.000 0.867 3 Q CB 0.943 29.759 28.738 0.130 0.000 1.242 3 Q HN 0.861 nan 8.270 nan 0.000 0.453 4 T N 1.219 115.744 114.554 -0.047 0.000 2.904 4 T HA 0.242 4.551 4.350 -0.068 0.000 0.290 4 T C 0.236 174.923 174.700 -0.021 0.000 1.018 4 T CA -0.181 61.892 62.100 -0.045 0.000 1.075 4 T CB 0.352 69.202 68.868 -0.029 0.000 0.986 4 T HN 0.927 nan 8.240 nan 0.000 0.523 5 N N -0.109 118.587 118.700 -0.008 0.000 2.727 5 N HA -0.151 4.548 4.740 -0.068 0.000 0.249 5 N C 0.041 175.556 175.510 0.009 0.000 1.048 5 N CA 0.021 53.076 53.050 0.009 0.000 0.714 5 N CB -1.210 37.282 38.487 0.010 0.000 0.959 5 N HN 1.029 nan 8.380 nan 0.000 0.544 6 A N 0.448 123.273 122.820 0.008 0.000 2.332 6 A HA 0.514 4.794 4.320 -0.068 0.000 0.258 6 A C -1.792 175.804 177.584 0.020 0.000 1.087 6 A CA -0.904 51.131 52.037 -0.004 0.000 0.802 6 A CB 0.250 19.257 19.000 0.012 0.000 1.042 6 A HN 0.025 nan 8.150 nan 0.000 0.489 7 P HA -0.083 nan 4.420 nan 0.000 0.265 7 P C 1.026 178.321 177.300 -0.008 0.000 1.187 7 P CA -0.063 63.053 63.100 0.026 0.000 0.766 7 P CB 0.257 31.951 31.700 -0.010 0.000 0.820 8 W N 3.108 124.405 121.300 -0.006 0.000 2.331 8 W HA -0.144 4.476 4.660 -0.067 0.000 0.291 8 W C 1.215 177.710 176.519 -0.040 0.000 1.214 8 W CA 1.449 58.775 57.345 -0.031 0.000 1.228 8 W CB -1.928 27.497 29.460 -0.058 0.000 1.135 8 W HN 0.398 nan 8.180 nan 0.000 0.537 9 G N 2.017 110.215 108.800 -1.003 0.000 2.408 9 G HA2 -0.169 3.750 3.960 -0.068 0.000 0.217 9 G HA3 -0.169 3.750 3.960 -0.068 0.000 0.217 9 G C 1.835 176.469 174.900 -0.444 0.000 1.150 9 G CA 1.241 45.683 45.100 -1.095 0.000 0.776 9 G HN 0.289 nan 8.290 nan 0.000 0.542 10 L N 0.586 121.594 121.223 -0.359 0.000 2.056 10 L HA -0.029 4.270 4.340 -0.068 0.000 0.207 10 L C 3.411 180.092 176.870 -0.314 0.000 1.078 10 L CA 1.031 55.529 54.840 -0.570 0.000 0.749 10 L CB -0.575 40.993 42.059 -0.819 0.000 0.901 10 L HN 0.298 nan 8.230 nan 0.000 0.433 11 A N 0.340 123.111 122.820 -0.081 0.000 1.908 11 A HA -0.268 4.011 4.320 -0.068 0.000 0.218 11 A C 2.366 180.045 177.584 0.158 0.000 1.181 11 A CA 1.968 54.069 52.037 0.107 0.000 0.627 11 A CB -0.512 18.560 19.000 0.120 0.000 0.818 11 A HN 0.279 nan 8.150 nan 0.000 0.445 12 R N 0.728 121.296 120.500 0.114 0.000 2.096 12 R HA -0.088 4.211 4.340 -0.068 0.000 0.235 12 R C 1.872 178.265 176.300 0.156 0.000 1.127 12 R CA 1.848 58.043 56.100 0.157 0.000 0.968 12 R CB -0.826 29.598 30.300 0.207 0.000 0.861 12 R HN 0.731 nan 8.270 nan 0.000 0.440 13 I N -1.229 119.401 120.570 0.099 0.000 3.001 13 I HA 0.030 4.159 4.170 -0.068 0.000 0.268 13 I C 0.843 177.171 176.117 0.351 0.000 1.267 13 I CA 1.263 62.672 61.300 0.182 0.000 1.472 13 I CB -0.110 37.934 38.000 0.073 0.000 1.089 13 I HN 0.126 nan 8.210 nan 0.000 0.468 14 S N -0.848 115.087 115.700 0.393 0.000 2.601 14 S HA 0.338 4.767 4.470 -0.068 0.000 0.244 14 S C 0.367 175.313 174.600 0.577 0.000 1.001 14 S CA -0.450 58.050 58.200 0.498 0.000 0.984 14 S CB -0.083 63.438 63.200 0.535 0.000 0.842 14 S HN 0.403 nan 8.310 nan 0.000 0.474 15 S N 0.748 116.735 115.700 0.478 0.000 2.569 15 S HA 0.539 4.968 4.470 -0.068 0.000 0.280 15 S C 0.798 175.378 174.600 -0.034 0.000 1.111 15 S CA -0.047 58.322 58.200 0.282 0.000 0.887 15 S CB 1.626 64.959 63.200 0.221 0.000 1.095 15 S HN 0.422 nan 8.310 nan 0.000 0.476 16 T N -0.059 114.412 114.554 -0.138 0.000 3.100 16 T HA 0.256 4.565 4.350 -0.068 0.000 0.253 16 T C 0.605 175.223 174.700 -0.137 0.000 1.118 16 T CA 0.407 62.323 62.100 -0.306 0.000 1.058 16 T CB -0.418 68.305 68.868 -0.242 0.000 0.953 16 T HN 0.699 nan 8.240 nan 0.000 0.515 17 S N 1.051 116.726 115.700 -0.042 0.000 2.570 17 S HA 0.736 5.165 4.470 -0.068 0.000 0.286 17 S C -3.271 171.344 174.600 0.024 0.000 1.099 17 S CA -1.722 56.472 58.200 -0.011 0.000 0.913 17 S CB 2.326 65.528 63.200 0.003 0.000 1.085 17 S HN 0.044 nan 8.310 nan 0.000 0.480 18 P HA 0.480 nan 4.420 nan 0.000 0.276 18 P C 0.921 178.226 177.300 0.009 0.000 1.261 18 P CA 0.578 63.685 63.100 0.012 0.000 0.800 18 P CB 0.263 31.943 31.700 -0.034 0.000 1.066 19 G N -1.097 107.695 108.800 -0.013 0.000 2.175 19 G HA2 -0.192 3.727 3.960 -0.068 0.000 0.244 19 G HA3 -0.192 3.727 3.960 -0.068 0.000 0.244 19 G C 0.345 175.267 174.900 0.037 0.000 0.982 19 G CA 0.399 45.491 45.100 -0.014 0.000 0.641 19 G HN 0.932 nan 8.290 nan 0.000 0.527 20 T N -1.479 113.123 114.554 0.079 0.000 2.847 20 T HA 0.666 4.975 4.350 -0.068 0.000 0.279 20 T C 1.239 176.000 174.700 0.102 0.000 0.984 20 T CA 0.785 62.949 62.100 0.105 0.000 0.988 20 T CB 1.742 70.705 68.868 0.158 0.000 1.040 20 T HN 1.200 nan 8.240 nan 0.000 0.528 21 S N -1.451 114.299 115.700 0.083 0.000 2.780 21 S HA 0.271 4.701 4.470 -0.068 0.000 0.248 21 S C 0.174 174.785 174.600 0.019 0.000 1.036 21 S CA -0.599 57.639 58.200 0.062 0.000 1.061 21 S CB 0.010 63.240 63.200 0.050 0.000 1.037 21 S HN 0.752 nan 8.310 nan 0.000 0.584 22 T N 2.880 117.417 114.554 -0.027 0.000 2.797 22 T HA 0.425 4.734 4.350 -0.068 0.000 0.279 22 T C -1.601 172.967 174.700 -0.220 0.000 0.991 22 T CA -0.291 61.684 62.100 -0.209 0.000 0.979 22 T CB 0.926 69.517 68.868 -0.461 0.000 0.943 22 T HN 0.305 nan 8.240 nan 0.000 0.444 23 Y N 4.226 124.356 120.300 -0.283 0.000 2.404 23 Y HA 0.443 4.952 4.550 -0.069 0.000 0.344 23 Y C -1.390 174.417 175.900 -0.155 0.000 0.970 23 Y CA -2.119 55.890 58.100 -0.152 0.000 1.180 23 Y CB -0.139 38.265 38.460 -0.093 0.000 1.138 23 Y HN 0.543 nan 8.280 nan 0.000 0.510 24 Y N 7.415 127.689 120.300 -0.043 0.000 2.320 24 Y HA 0.464 4.973 4.550 -0.069 0.000 0.334 24 Y C -0.732 174.707 175.900 -0.768 0.000 1.055 24 Y CA -0.543 57.356 58.100 -0.334 0.000 1.143 24 Y CB 0.739 39.205 38.460 0.011 0.000 1.193 24 Y HN 0.546 nan 8.280 nan 0.000 0.477 25 Y N -1.077 118.529 120.300 -1.158 0.000 2.624 25 Y HA 0.468 4.977 4.550 -0.068 0.000 0.334 25 Y C -1.551 173.871 175.900 -0.797 0.000 1.155 25 Y CA -2.159 55.294 58.100 -1.078 0.000 1.046 25 Y CB 0.873 38.735 38.460 -0.997 0.000 1.316 25 Y HN 0.522 nan 8.280 nan 0.000 0.457 26 D N 1.341 121.692 120.400 -0.082 0.000 2.389 26 D HA 0.154 4.753 4.640 -0.068 0.000 0.247 26 D C 0.523 176.879 176.300 0.093 0.000 1.128 26 D CA 0.162 54.229 54.000 0.111 0.000 0.884 26 D CB 1.269 42.209 40.800 0.233 0.000 1.194 26 D HN 0.687 nan 8.370 nan 0.000 0.441 27 E N 0.951 121.131 120.200 -0.033 0.000 2.273 27 E HA -0.205 4.105 4.350 -0.068 0.000 0.198 27 E C 1.953 178.605 176.600 0.087 0.000 1.002 27 E CA 1.227 57.626 56.400 -0.001 0.000 0.828 27 E CB -0.094 29.586 29.700 -0.033 0.000 0.747 27 E HN 0.550 nan 8.360 nan 0.000 0.491 28 S N 0.318 116.058 115.700 0.066 0.000 2.383 28 S HA -0.142 4.288 4.470 -0.068 0.000 0.229 28 S C 1.653 176.302 174.600 0.082 0.000 1.030 28 S CA 0.676 58.898 58.200 0.036 0.000 1.002 28 S CB -0.477 62.703 63.200 -0.032 0.000 0.829 28 S HN 0.428 nan 8.310 nan 0.000 0.467 29 A N 0.561 123.498 122.820 0.194 0.000 2.783 29 A HA 0.099 4.378 4.320 -0.068 0.000 0.292 29 A C 1.643 179.328 177.584 0.168 0.000 1.495 29 A CA 1.105 53.303 52.037 0.268 0.000 0.787 29 A CB -2.356 16.769 19.000 0.208 0.000 1.017 29 A HN 2.326 nan 8.150 nan 0.000 0.516 30 G N -2.136 106.735 108.800 0.119 0.000 2.148 30 G HA2 -0.293 3.626 3.960 -0.068 0.000 0.254 30 G HA3 -0.293 3.626 3.960 -0.068 0.000 0.254 30 G C 0.092 175.003 174.900 0.018 0.000 0.981 30 G CA 1.301 46.439 45.100 0.064 0.000 0.670 30 G HN 1.883 nan 8.290 nan 0.000 0.528 31 Q N -0.409 119.399 119.800 0.013 0.000 2.330 31 Q HA 0.405 4.705 4.340 -0.068 0.000 0.279 31 Q C 1.630 177.623 176.000 -0.011 0.000 1.024 31 Q CA 1.578 57.380 55.803 -0.001 0.000 0.900 31 Q CB 0.044 28.784 28.738 0.004 0.000 1.221 31 Q HN 1.601 nan 8.270 nan 0.000 0.396 32 G N 2.171 110.963 108.800 -0.013 0.000 2.217 32 G HA2 -0.302 3.617 3.960 -0.068 0.000 0.246 32 G HA3 -0.302 3.617 3.960 -0.068 0.000 0.246 32 G C 0.054 174.953 174.900 -0.002 0.000 0.990 32 G CA 0.295 45.391 45.100 -0.007 0.000 0.627 32 G HN 0.968 nan 8.290 nan 0.000 0.522 33 S N -1.050 114.645 115.700 -0.009 0.000 2.713 33 S HA 0.771 5.200 4.470 -0.068 0.000 0.283 33 S C -0.006 174.580 174.600 -0.023 0.000 1.161 33 S CA -0.074 58.127 58.200 0.002 0.000 0.999 33 S CB 2.486 65.691 63.200 0.008 0.000 1.039 33 S HN 0.994 nan 8.310 nan 0.000 0.548 34 c N 1.160 119.764 118.600 0.006 0.000 2.609 34 c HA 0.767 5.296 4.570 -0.068 0.000 0.313 34 c C -0.711 173.379 174.090 0.000 0.000 1.175 34 c CA -0.617 55.679 56.329 -0.055 0.000 1.434 34 c CB 1.149 43.725 42.510 0.109 0.000 2.005 34 c HN 0.771 nan 8.230 nan 0.000 0.471 35 V N 2.762 122.605 119.914 -0.118 0.000 2.483 35 V HA 0.378 4.458 4.120 -0.068 0.000 0.297 35 V C -1.195 174.895 176.094 -0.007 0.000 1.027 35 V CA -0.565 61.741 62.300 0.010 0.000 0.855 35 V CB 1.239 33.051 31.823 -0.020 0.000 0.995 35 V HN 0.790 nan 8.190 nan 0.000 0.424 36 Y N 3.113 123.488 120.300 0.124 0.000 2.327 36 Y HA 0.503 5.034 4.550 -0.030 0.000 0.336 36 Y C 0.282 176.239 175.900 0.096 0.000 1.035 36 Y CA -0.406 57.796 58.100 0.171 0.000 1.165 36 Y CB 1.737 40.310 38.460 0.189 0.000 1.181 36 Y HN 0.381 nan 8.280 nan 0.000 0.494 37 V N 6.441 126.468 119.914 0.189 0.000 2.328 37 V HA 0.302 4.381 4.120 -0.068 0.000 0.278 37 V C -0.114 176.071 176.094 0.151 0.000 1.021 37 V CA -0.742 61.630 62.300 0.120 0.000 0.838 37 V CB 0.705 32.545 31.823 0.028 0.000 0.999 37 V HN 0.579 nan 8.190 nan 0.000 0.447 38 I N 5.384 126.047 120.570 0.155 0.000 2.306 38 I HA 0.505 4.634 4.170 -0.068 0.000 0.288 38 I C 0.135 176.331 176.117 0.132 0.000 1.036 38 I CA 0.425 61.818 61.300 0.156 0.000 1.221 38 I CB 0.722 38.809 38.000 0.145 0.000 1.385 38 I HN 0.684 nan 8.210 nan 0.000 0.472 39 D N 2.367 122.845 120.400 0.129 0.000 4.052 39 D HA 0.024 4.623 4.640 -0.068 0.000 0.347 39 D C 0.725 177.082 176.300 0.096 0.000 1.574 39 D CA 0.091 54.168 54.000 0.129 0.000 0.972 39 D CB 0.990 41.883 40.800 0.155 0.000 1.472 39 D HN 0.371 nan 8.370 nan 0.000 0.623 40 T N -0.751 113.848 114.554 0.074 0.000 3.148 40 T HA 0.501 4.810 4.350 -0.068 0.000 0.253 40 T C 1.017 175.715 174.700 -0.003 0.000 1.134 40 T CA 1.108 63.210 62.100 0.003 0.000 1.051 40 T CB 0.027 68.875 68.868 -0.034 0.000 0.959 40 T HN 0.858 nan 8.240 nan 0.000 0.525 41 G N 0.672 109.485 108.800 0.020 0.000 2.434 41 G HA2 0.166 4.085 3.960 -0.068 0.000 0.671 41 G HA3 0.166 4.085 3.960 -0.068 0.000 0.671 41 G C -1.431 173.450 174.900 -0.032 0.000 1.280 41 G CA -0.711 44.390 45.100 0.001 0.000 0.975 41 G HN 0.535 nan 8.290 nan 0.000 0.510 42 I N -0.071 120.466 120.570 -0.054 0.000 2.607 42 I HA 0.347 4.476 4.170 -0.068 0.000 0.290 42 I C 0.079 176.166 176.117 -0.050 0.000 1.129 42 I CA -0.630 60.613 61.300 -0.095 0.000 1.042 42 I CB 2.335 40.190 38.000 -0.242 0.000 1.242 42 I HN 0.689 nan 8.210 nan 0.000 0.421 43 E N 4.938 125.159 120.200 0.034 0.000 1.791 43 E HA 0.231 4.540 4.350 -0.068 0.000 0.263 43 E C 0.975 177.682 176.600 0.178 0.000 1.213 43 E CA -0.041 56.420 56.400 0.103 0.000 0.991 43 E CB 0.795 30.585 29.700 0.151 0.000 1.068 43 E HN 0.795 nan 8.360 nan 0.000 0.417 44 A N 3.086 125.939 122.820 0.055 0.000 2.070 44 A HA -0.175 4.104 4.320 -0.068 0.000 0.220 44 A C 2.092 179.778 177.584 0.170 0.000 1.159 44 A CA 1.554 53.611 52.037 0.034 0.000 0.656 44 A CB -0.293 18.691 19.000 -0.026 0.000 0.800 44 A HN 0.635 nan 8.150 nan 0.000 0.453 45 S N -1.113 114.681 115.700 0.157 0.000 2.561 45 S HA -0.045 4.384 4.470 -0.068 0.000 0.225 45 S C 0.849 175.554 174.600 0.176 0.000 0.977 45 S CA -0.132 58.148 58.200 0.133 0.000 0.926 45 S CB -0.621 62.620 63.200 0.069 0.000 0.769 45 S HN 0.601 nan 8.310 nan 0.000 0.533 46 H N 3.733 122.913 119.070 0.183 0.000 3.070 46 H HA 0.135 4.650 4.556 -0.068 0.000 0.313 46 H C -1.805 173.545 175.328 0.036 0.000 0.997 46 H CA -1.137 54.967 56.048 0.094 0.000 1.438 46 H CB 1.071 30.865 29.762 0.054 0.000 1.455 46 H HN 0.088 nan 8.280 nan 0.000 0.575 47 P HA -0.151 nan 4.420 nan 0.000 0.217 47 P C 1.193 178.557 177.300 0.106 0.000 1.148 47 P CA 1.064 64.227 63.100 0.104 0.000 0.828 47 P CB 0.368 32.087 31.700 0.030 0.000 0.783 48 E N -1.829 118.458 120.200 0.144 0.000 2.401 48 E HA -0.097 4.212 4.350 -0.068 0.000 0.199 48 E C 1.203 177.629 176.600 -0.290 0.000 1.023 48 E CA 0.860 57.156 56.400 -0.173 0.000 0.859 48 E CB -0.375 29.079 29.700 -0.411 0.000 0.780 48 E HN 0.376 nan 8.360 nan 0.000 0.523 49 F N 0.497 120.469 119.950 0.037 0.000 2.754 49 F HA 0.111 4.599 4.527 -0.064 0.000 0.297 49 F C 0.813 176.605 175.800 -0.014 0.000 1.122 49 F CA 0.074 58.064 58.000 -0.017 0.000 1.400 49 F CB 0.100 39.087 39.000 -0.022 0.000 1.117 49 F HN -0.089 nan 8.300 nan 0.000 0.587 50 E N -0.386 119.898 120.200 0.140 0.000 2.586 50 E HA -0.274 4.035 4.350 -0.068 0.000 0.259 50 E C 1.450 178.094 176.600 0.073 0.000 1.107 50 E CA 0.318 56.766 56.400 0.079 0.000 0.754 50 E CB -1.830 27.897 29.700 0.045 0.000 1.335 50 E HN 0.595 nan 8.360 nan 0.000 0.411 51 G N -0.093 108.764 108.800 0.096 0.000 2.162 51 G HA2 -0.403 3.516 3.960 -0.068 0.000 0.260 51 G HA3 -0.403 3.516 3.960 -0.068 0.000 0.260 51 G C 0.655 175.568 174.900 0.022 0.000 0.976 51 G CA 0.578 45.712 45.100 0.056 0.000 0.655 51 G HN 0.380 nan 8.290 nan 0.000 0.533 52 R N 0.092 120.606 120.500 0.024 0.000 2.317 52 R HA 0.526 4.825 4.340 -0.068 0.000 0.208 52 R C 1.143 177.348 176.300 -0.159 0.000 0.914 52 R CA 0.734 56.801 56.100 -0.054 0.000 1.060 52 R CB 0.428 30.707 30.300 -0.035 0.000 1.015 52 R HN 0.562 nan 8.270 nan 0.000 0.498 53 A N 1.187 123.914 122.820 -0.156 0.000 2.355 53 A HA 0.481 4.760 4.320 -0.068 0.000 0.324 53 A C -1.008 176.478 177.584 -0.164 0.000 1.117 53 A CA -0.484 51.373 52.037 -0.299 0.000 0.785 53 A CB 1.472 20.103 19.000 -0.614 0.000 1.254 53 A HN 0.138 nan 8.150 nan 0.000 0.453 54 Q N 1.978 121.706 119.800 -0.120 0.000 2.320 54 Q HA 0.460 4.759 4.340 -0.068 0.000 0.272 54 Q C -1.601 174.427 176.000 0.048 0.000 1.023 54 Q CA -0.801 55.007 55.803 0.009 0.000 0.855 54 Q CB 1.401 30.210 28.738 0.117 0.000 1.367 54 Q HN 0.685 nan 8.270 nan 0.000 0.406 55 M N 3.720 123.334 119.600 0.024 0.000 2.200 55 M HA 0.125 4.564 4.480 -0.068 0.000 0.355 55 M C 0.717 177.044 176.300 0.046 0.000 1.283 55 M CA 0.140 55.457 55.300 0.029 0.000 1.124 55 M CB 1.070 33.669 32.600 -0.000 0.000 1.625 55 M HN 0.706 nan 8.290 nan 0.000 0.463 56 V N 0.434 120.385 119.914 0.061 0.000 3.612 56 V HA 0.425 4.504 4.120 -0.068 0.000 0.268 56 V C 0.117 176.178 176.094 -0.054 0.000 1.365 56 V CA 0.208 62.541 62.300 0.056 0.000 1.044 56 V CB 0.266 32.163 31.823 0.123 0.000 0.820 56 V HN 0.818 nan 8.190 nan 0.000 0.444 57 K N 0.083 120.384 120.400 -0.164 0.000 2.569 57 K HA 0.613 4.892 4.320 -0.068 0.000 0.259 57 K C -1.100 175.298 176.600 -0.338 0.000 0.932 57 K CA 0.416 56.437 56.287 -0.443 0.000 0.833 57 K CB 1.994 33.868 32.500 -1.044 0.000 1.340 57 K HN 0.227 nan 8.250 nan 0.000 0.429 58 T N 2.653 116.968 114.554 -0.399 0.000 2.900 58 T HA 0.496 4.805 4.350 -0.068 0.000 0.295 58 T C -0.764 173.630 174.700 -0.509 0.000 1.044 58 T CA -0.295 61.651 62.100 -0.255 0.000 0.995 58 T CB 0.555 69.377 68.868 -0.077 0.000 1.072 58 T HN 0.506 nan 8.240 nan 0.000 0.473 59 Y N 1.948 122.127 120.300 -0.202 0.000 2.555 59 Y HA 0.413 4.912 4.550 -0.084 0.000 0.259 59 Y C -0.261 175.118 175.900 -0.868 0.000 1.179 59 Y CA -0.466 57.339 58.100 -0.492 0.000 1.230 59 Y CB 0.324 38.466 38.460 -0.531 0.000 1.146 59 Y HN 0.553 nan 8.280 nan 0.000 0.526 60 Y N -3.656 116.564 120.300 -0.134 0.000 2.833 60 Y HA 0.217 4.728 4.550 -0.066 0.000 0.319 60 Y C 0.602 176.328 175.900 -0.291 0.000 1.254 60 Y CA -1.698 56.232 58.100 -0.284 0.000 1.138 60 Y CB 0.016 38.396 38.460 -0.134 0.000 1.352 60 Y HN -0.180 nan 8.280 nan 0.000 0.546 61 Y N -0.711 119.689 120.300 0.167 0.000 2.293 61 Y HA -0.013 4.499 4.550 -0.064 0.000 0.291 61 Y C 1.310 177.236 175.900 0.042 0.000 1.137 61 Y CA 1.177 59.319 58.100 0.069 0.000 1.202 61 Y CB -0.103 38.393 38.460 0.060 0.000 0.990 61 Y HN 0.272 nan 8.280 nan 0.000 0.537 62 S N -1.124 114.695 115.700 0.197 0.000 2.632 62 S HA 0.386 4.815 4.470 -0.068 0.000 0.289 62 S C 0.709 175.353 174.600 0.072 0.000 1.115 62 S CA -0.269 57.995 58.200 0.108 0.000 0.889 62 S CB 1.228 64.487 63.200 0.099 0.000 1.116 62 S HN 0.144 nan 8.310 nan 0.000 0.486 63 S N 1.471 117.191 115.700 0.033 0.000 2.556 63 S HA 0.220 4.649 4.470 -0.068 0.000 0.216 63 S C 0.671 175.280 174.600 0.014 0.000 0.970 63 S CA -0.357 57.853 58.200 0.016 0.000 0.912 63 S CB -0.228 62.967 63.200 -0.009 0.000 0.790 63 S HN 0.695 nan 8.310 nan 0.000 0.504 64 R N 1.955 122.465 120.500 0.017 0.000 2.590 64 R HA 0.092 4.391 4.340 -0.068 0.000 0.274 64 R C -1.000 175.291 176.300 -0.015 0.000 1.061 64 R CA -0.167 55.935 56.100 0.002 0.000 1.081 64 R CB 0.206 30.509 30.300 0.006 0.000 0.984 64 R HN 0.084 nan 8.270 nan 0.000 0.448 65 D N 3.055 123.434 120.400 -0.035 0.000 2.374 65 D HA 0.120 4.719 4.640 -0.068 0.000 0.240 65 D C 0.512 176.759 176.300 -0.088 0.000 1.229 65 D CA 0.013 53.971 54.000 -0.070 0.000 0.895 65 D CB 1.064 41.808 40.800 -0.092 0.000 1.046 65 D HN 0.707 nan 8.370 nan 0.000 0.498 66 G N 3.615 112.367 108.800 -0.080 0.000 3.141 66 G HA2 -0.136 3.783 3.960 -0.068 0.000 0.218 66 G HA3 -0.136 3.783 3.960 -0.068 0.000 0.218 66 G C 1.081 175.928 174.900 -0.088 0.000 1.170 66 G CA -0.260 44.798 45.100 -0.069 0.000 0.769 66 G HN 0.505 nan 8.290 nan 0.000 0.546 67 N N -0.037 118.580 118.700 -0.140 0.000 2.646 67 N HA 0.153 4.852 4.740 -0.068 0.000 0.214 67 N C 1.726 177.025 175.510 -0.351 0.000 1.042 67 N CA 1.609 54.577 53.050 -0.137 0.000 0.925 67 N CB 0.568 38.996 38.487 -0.099 0.000 1.383 67 N HN 0.292 nan 8.380 nan 0.000 0.439 68 G N 0.476 108.914 108.800 -0.603 0.000 2.391 68 G HA2 -0.238 3.681 3.960 -0.068 0.000 0.204 68 G HA3 -0.238 3.681 3.960 -0.068 0.000 0.204 68 G C 0.944 175.251 174.900 -0.990 0.000 1.012 68 G CA 0.454 44.680 45.100 -1.457 0.000 0.651 68 G HN 0.536 nan 8.290 nan 0.000 0.494 69 H N 1.405 120.179 119.070 -0.492 0.000 2.319 69 H HA -0.123 4.391 4.556 -0.070 0.000 0.297 69 H C 2.723 178.024 175.328 -0.044 0.000 1.097 69 H CA 2.922 58.904 56.048 -0.110 0.000 1.285 69 H CB -0.598 29.146 29.762 -0.030 0.000 1.368 69 H HN 0.466 nan 8.280 nan 0.000 0.495 70 G N -0.740 108.075 108.800 0.026 0.000 2.418 70 G HA2 -0.236 3.684 3.960 -0.068 0.000 0.217 70 G HA3 -0.236 3.684 3.960 -0.068 0.000 0.217 70 G C 1.807 176.689 174.900 -0.030 0.000 1.158 70 G CA 1.207 46.313 45.100 0.010 0.000 0.771 70 G HN 0.418 nan 8.290 nan 0.000 0.545 71 T N -0.317 114.198 114.554 -0.065 0.000 2.788 71 T HA -0.107 4.202 4.350 -0.068 0.000 0.268 71 T C 2.006 176.753 174.700 0.078 0.000 1.044 71 T CA 1.182 63.296 62.100 0.024 0.000 1.139 71 T CB -0.341 68.509 68.868 -0.031 0.000 0.867 71 T HN 0.393 nan 8.240 nan 0.000 0.454 72 H N 0.197 119.236 119.070 -0.051 0.000 2.321 72 H HA -0.076 4.439 4.556 -0.069 0.000 0.300 72 H C 2.384 177.683 175.328 -0.047 0.000 1.087 72 H CA 1.563 57.623 56.048 0.019 0.000 1.319 72 H CB -0.434 29.422 29.762 0.157 0.000 1.379 72 H HN 0.344 nan 8.280 nan 0.000 0.501 73 C N 0.904 120.225 119.300 0.035 0.000 2.432 73 C HA -0.075 4.345 4.460 -0.068 0.000 0.277 73 C C 3.235 178.205 174.990 -0.033 0.000 1.249 73 C CA 1.008 60.010 59.018 -0.027 0.000 1.725 73 C CB -1.238 26.461 27.740 -0.068 0.000 2.028 73 C HN 0.698 nan 8.230 nan 0.000 0.477 74 A N 0.805 123.624 122.820 -0.001 0.000 1.940 74 A HA 0.008 4.287 4.320 -0.068 0.000 0.219 74 A C 2.399 180.078 177.584 0.158 0.000 1.176 74 A CA 2.156 54.202 52.037 0.016 0.000 0.631 74 A CB -1.246 17.684 19.000 -0.118 0.000 0.814 74 A HN 0.575 nan 8.150 nan 0.000 0.446 75 G N -1.311 107.587 108.800 0.164 0.000 2.422 75 G HA2 -0.155 3.764 3.960 -0.068 0.000 0.218 75 G HA3 -0.155 3.764 3.960 -0.068 0.000 0.218 75 G C 1.532 176.369 174.900 -0.105 0.000 1.146 75 G CA 1.615 46.717 45.100 0.002 0.000 0.769 75 G HN 0.440 nan 8.290 nan 0.000 0.547 76 T N 0.571 115.010 114.554 -0.192 0.000 2.904 76 T HA -0.034 4.275 4.350 -0.068 0.000 0.267 76 T C 2.554 177.093 174.700 -0.268 0.000 1.059 76 T CA 0.955 62.872 62.100 -0.305 0.000 1.137 76 T CB -0.043 68.588 68.868 -0.396 0.000 0.879 76 T HN 0.083 nan 8.240 nan 0.000 0.467 77 V N 0.601 120.426 119.914 -0.148 0.000 2.270 77 V HA 0.083 4.163 4.120 -0.068 0.000 0.245 77 V C 2.191 178.236 176.094 -0.081 0.000 1.043 77 V CA 1.901 64.138 62.300 -0.104 0.000 1.014 77 V CB -0.500 31.288 31.823 -0.058 0.000 0.645 77 V HN 0.590 nan 8.190 nan 0.000 0.447 78 G N -0.509 108.276 108.800 -0.024 0.000 4.956 78 G HA2 0.206 4.125 3.960 -0.068 0.000 0.263 78 G HA3 0.206 4.125 3.960 -0.068 0.000 0.263 78 G C 0.195 175.127 174.900 0.054 0.000 0.958 78 G CA 0.559 45.658 45.100 -0.002 0.000 0.749 78 G HN 0.519 nan 8.290 nan 0.000 0.356 79 S N -0.510 115.201 115.700 0.017 0.000 2.600 79 S HA 0.335 4.764 4.470 -0.068 0.000 0.265 79 S C 1.475 175.989 174.600 -0.144 0.000 1.325 79 S CA -0.239 57.892 58.200 -0.115 0.000 1.002 79 S CB 2.165 65.181 63.200 -0.307 0.000 0.921 79 S HN 0.313 nan 8.310 nan 0.000 0.554 80 R N 0.515 120.917 120.500 -0.164 0.000 2.082 80 R HA -0.117 4.182 4.340 -0.068 0.000 0.234 80 R C 1.850 177.996 176.300 -0.256 0.000 1.136 80 R CA 2.231 58.233 56.100 -0.163 0.000 0.935 80 R CB -1.104 29.119 30.300 -0.128 0.000 0.842 80 R HN 0.843 nan 8.270 nan 0.000 0.430 81 T N -0.698 113.600 114.554 -0.426 0.000 2.937 81 T HA -0.023 4.286 4.350 -0.068 0.000 0.260 81 T C 0.669 174.886 174.700 -0.806 0.000 1.051 81 T CA 0.960 62.638 62.100 -0.702 0.000 1.141 81 T CB -0.027 68.177 68.868 -1.107 0.000 0.879 81 T HN 0.337 nan 8.240 nan 0.000 0.459 82 Y N 0.893 121.064 120.300 -0.215 0.000 2.467 82 Y HA 0.522 5.031 4.550 -0.069 0.000 0.250 82 Y C 1.349 177.066 175.900 -0.305 0.000 1.155 82 Y CA -1.238 56.709 58.100 -0.256 0.000 1.249 82 Y CB 0.169 38.458 38.460 -0.285 0.000 1.146 82 Y HN 0.111 nan 8.280 nan 0.000 0.524 83 G N -0.470 108.209 108.800 -0.202 0.000 2.410 83 G HA2 0.415 4.334 3.960 -0.068 0.000 0.330 83 G HA3 0.415 4.334 3.960 -0.068 0.000 0.330 83 G C 0.513 175.253 174.900 -0.267 0.000 1.142 83 G CA -0.371 44.600 45.100 -0.214 0.000 0.902 83 G HN 0.008 nan 8.290 nan 0.000 0.491 84 V N 1.319 121.072 119.914 -0.270 0.000 2.346 84 V HA 0.113 4.192 4.120 -0.068 0.000 0.244 84 V C 1.879 177.906 176.094 -0.112 0.000 1.037 84 V CA 1.959 64.114 62.300 -0.243 0.000 1.029 84 V CB -0.278 31.421 31.823 -0.206 0.000 0.663 84 V HN 0.815 nan 8.190 nan 0.000 0.454 85 A N -0.243 122.536 122.820 -0.069 0.000 2.511 85 A HA 0.408 4.687 4.320 -0.068 0.000 0.340 85 A C 0.836 178.406 177.584 -0.023 0.000 1.396 85 A CA -0.439 51.608 52.037 0.017 0.000 0.887 85 A CB 0.170 19.209 19.000 0.065 0.000 1.145 85 A HN 0.395 nan 8.150 nan 0.000 0.497 86 K N 0.628 120.993 120.400 -0.059 0.000 2.504 86 K HA -0.003 4.276 4.320 -0.068 0.000 0.195 86 K C 0.644 177.236 176.600 -0.013 0.000 1.036 86 K CA 0.913 57.161 56.287 -0.066 0.000 0.984 86 K CB 0.151 32.577 32.500 -0.124 0.000 0.788 86 K HN 0.562 nan 8.250 nan 0.000 0.488 87 K N 0.171 120.578 120.400 0.011 0.000 2.469 87 K HA 0.074 4.353 4.320 -0.068 0.000 0.204 87 K C 0.146 176.737 176.600 -0.015 0.000 1.047 87 K CA -0.101 56.191 56.287 0.008 0.000 1.072 87 K CB 1.278 33.794 32.500 0.026 0.000 0.863 87 K HN -0.071 nan 8.250 nan 0.000 0.530 88 T N 0.769 115.308 114.554 -0.026 0.000 2.766 88 T HA 0.036 4.345 4.350 -0.068 0.000 0.295 88 T C -0.337 174.283 174.700 -0.133 0.000 1.024 88 T CA -0.175 61.887 62.100 -0.064 0.000 1.018 88 T CB 0.891 69.727 68.868 -0.054 0.000 1.002 88 T HN 0.051 nan 8.240 nan 0.000 0.532 89 Q N 2.183 121.850 119.800 -0.221 0.000 2.257 89 Q HA 0.547 4.846 4.340 -0.068 0.000 0.255 89 Q C -1.477 174.151 176.000 -0.619 0.000 0.920 89 Q CA -0.244 55.317 55.803 -0.405 0.000 0.927 89 Q CB 0.671 29.135 28.738 -0.457 0.000 1.229 89 Q HN 0.593 nan 8.270 nan 0.000 0.433 90 L N 4.395 125.237 121.223 -0.634 0.000 2.317 90 L HA 0.584 4.883 4.340 -0.068 0.000 0.281 90 L C -0.972 175.452 176.870 -0.745 0.000 1.024 90 L CA -0.661 53.816 54.840 -0.605 0.000 0.810 90 L CB 0.909 42.705 42.059 -0.437 0.000 1.240 90 L HN 0.611 nan 8.230 nan 0.000 0.427 91 F N 0.635 120.395 119.950 -0.317 0.000 2.493 91 F HA 0.609 5.100 4.527 -0.060 0.000 0.329 91 F C 0.699 176.410 175.800 -0.149 0.000 1.126 91 F CA -1.072 56.742 58.000 -0.309 0.000 0.937 91 F CB 1.977 40.582 39.000 -0.659 0.000 1.146 91 F HN 0.364 nan 8.300 nan 0.000 0.442 92 G N 1.828 110.695 108.800 0.111 0.000 2.348 92 G HA2 0.575 4.494 3.960 -0.068 0.000 0.312 92 G HA3 0.575 4.494 3.960 -0.068 0.000 0.312 92 G C -1.563 173.424 174.900 0.145 0.000 1.126 92 G CA -0.618 44.533 45.100 0.084 0.000 0.865 92 G HN 0.459 nan 8.290 nan 0.000 0.474 93 V N 2.370 122.387 119.914 0.171 0.000 2.443 93 V HA 0.338 4.417 4.120 -0.068 0.000 0.293 93 V C 0.082 176.269 176.094 0.154 0.000 1.021 93 V CA -1.003 61.395 62.300 0.163 0.000 0.848 93 V CB 1.643 33.622 31.823 0.260 0.000 0.998 93 V HN 0.789 nan 8.190 nan 0.000 0.424 94 K N 3.847 124.331 120.400 0.140 0.000 2.231 94 K HA 0.357 4.636 4.320 -0.068 0.000 0.275 94 K C 0.628 177.444 176.600 0.361 0.000 1.105 94 K CA -0.218 56.185 56.287 0.193 0.000 0.931 94 K CB 0.938 33.532 32.500 0.157 0.000 1.296 94 K HN 0.672 nan 8.250 nan 0.000 0.446 95 V N 2.168 122.259 119.914 0.294 0.000 3.661 95 V HA 0.276 4.355 4.120 -0.068 0.000 0.271 95 V C 0.226 176.523 176.094 0.338 0.000 1.315 95 V CA -0.243 62.227 62.300 0.283 0.000 1.072 95 V CB -0.281 31.582 31.823 0.067 0.000 0.830 95 V HN 0.431 nan 8.190 nan 0.000 0.443 96 L N 2.554 123.890 121.223 0.187 0.000 2.325 96 L HA 0.574 4.873 4.340 -0.068 0.000 0.278 96 L C 0.031 176.705 176.870 -0.328 0.000 1.023 96 L CA -0.792 54.046 54.840 -0.004 0.000 0.811 96 L CB 1.589 43.624 42.059 -0.039 0.000 1.249 96 L HN 0.309 nan 8.230 nan 0.000 0.431 97 D N -0.095 119.968 120.400 -0.562 0.000 2.393 97 D HA -0.029 4.570 4.640 -0.068 0.000 0.246 97 D C 0.315 176.407 176.300 -0.347 0.000 1.275 97 D CA -0.366 53.174 54.000 -0.766 0.000 0.979 97 D CB 0.600 41.021 40.800 -0.632 0.000 1.101 97 D HN 0.373 nan 8.370 nan 0.000 0.505 98 D N -1.265 118.981 120.400 -0.257 0.000 2.371 98 D HA -0.059 4.540 4.640 -0.068 0.000 0.221 98 D C 0.506 176.747 176.300 -0.098 0.000 0.986 98 D CA 0.395 54.311 54.000 -0.141 0.000 0.899 98 D CB -0.157 40.589 40.800 -0.091 0.000 0.902 98 D HN 0.296 nan 8.370 nan 0.000 0.530 99 N N -0.357 118.280 118.700 -0.106 0.000 2.280 99 N HA 0.081 4.780 4.740 -0.068 0.000 0.192 99 N C 1.295 176.752 175.510 -0.088 0.000 1.109 99 N CA 0.645 53.652 53.050 -0.072 0.000 0.855 99 N CB 1.167 39.620 38.487 -0.057 0.000 0.974 99 N HN 0.185 nan 8.380 nan 0.000 0.482 100 G N 0.606 109.331 108.800 -0.124 0.000 2.141 100 G HA2 -0.263 3.656 3.960 -0.068 0.000 0.242 100 G HA3 -0.263 3.656 3.960 -0.068 0.000 0.242 100 G C 0.085 174.903 174.900 -0.136 0.000 0.982 100 G CA 0.527 45.534 45.100 -0.154 0.000 0.662 100 G HN 0.513 nan 8.290 nan 0.000 0.527 101 S N -0.993 114.641 115.700 -0.110 0.000 2.664 101 S HA 0.981 5.410 4.470 -0.068 0.000 0.304 101 S C 0.071 174.649 174.600 -0.036 0.000 1.099 101 S CA 0.069 58.224 58.200 -0.074 0.000 1.003 101 S CB 2.910 66.073 63.200 -0.061 0.000 1.092 101 S HN 1.975 nan 8.310 nan 0.000 0.525 102 G N 0.246 109.043 108.800 -0.005 0.000 2.616 102 G HA2 0.478 4.397 3.960 -0.068 0.000 0.294 102 G HA3 0.478 4.397 3.960 -0.068 0.000 0.294 102 G C -1.858 173.048 174.900 0.010 0.000 1.489 102 G CA -0.814 44.325 45.100 0.066 0.000 0.836 102 G HN 0.555 nan 8.290 nan 0.000 0.527 103 Q N 0.180 119.991 119.800 0.020 0.000 2.299 103 Q HA 0.245 4.544 4.340 -0.068 0.000 0.246 103 Q C 0.623 176.659 176.000 0.059 0.000 0.935 103 Q CA -0.641 55.148 55.803 -0.024 0.000 0.887 103 Q CB 0.932 29.659 28.738 -0.018 0.000 1.223 103 Q HN 0.595 nan 8.270 nan 0.000 0.439 104 Y N 0.950 121.222 120.300 -0.047 0.000 2.207 104 Y HA -0.249 4.262 4.550 -0.064 0.000 0.287 104 Y C 2.409 178.256 175.900 -0.089 0.000 1.156 104 Y CA 1.578 59.640 58.100 -0.063 0.000 1.182 104 Y CB -0.743 37.683 38.460 -0.057 0.000 0.979 104 Y HN 0.672 nan 8.280 nan 0.000 0.521 105 S N -1.726 114.017 115.700 0.072 0.000 2.382 105 S HA -0.177 4.252 4.470 -0.068 0.000 0.228 105 S C 1.979 176.509 174.600 -0.116 0.000 1.027 105 S CA 1.705 59.890 58.200 -0.025 0.000 0.991 105 S CB -0.971 62.212 63.200 -0.029 0.000 0.823 105 S HN 0.407 nan 8.310 nan 0.000 0.469 106 T N 2.491 116.954 114.554 -0.151 0.000 2.812 106 T HA 0.202 4.511 4.350 -0.068 0.000 0.264 106 T C 1.736 176.213 174.700 -0.373 0.000 1.042 106 T CA 1.259 63.147 62.100 -0.355 0.000 1.140 106 T CB -0.430 68.264 68.868 -0.290 0.000 0.870 106 T HN 0.376 nan 8.240 nan 0.000 0.445 107 I N 0.620 121.102 120.570 -0.146 0.000 2.226 107 I HA -0.128 4.001 4.170 -0.068 0.000 0.245 107 I C 2.185 178.232 176.117 -0.116 0.000 1.100 107 I CA 1.225 62.472 61.300 -0.089 0.000 1.374 107 I CB -0.343 37.680 38.000 0.038 0.000 1.057 107 I HN 0.209 nan 8.210 nan 0.000 0.413 108 I N 0.630 121.130 120.570 -0.116 0.000 2.179 108 I HA -0.318 3.811 4.170 -0.068 0.000 0.242 108 I C 2.801 178.855 176.117 -0.104 0.000 1.088 108 I CA 1.434 62.669 61.300 -0.109 0.000 1.357 108 I CB -0.497 37.442 38.000 -0.101 0.000 1.051 108 I HN 0.193 nan 8.210 nan 0.000 0.409 109 A N 0.884 123.606 122.820 -0.164 0.000 1.917 109 A HA -0.194 4.085 4.320 -0.068 0.000 0.219 109 A C 2.431 179.994 177.584 -0.035 0.000 1.182 109 A CA 2.110 54.069 52.037 -0.130 0.000 0.633 109 A CB -1.535 17.320 19.000 -0.242 0.000 0.819 109 A HN 0.491 nan 8.150 nan 0.000 0.448 110 G N -0.970 107.722 108.800 -0.180 0.000 2.422 110 G HA2 -0.205 3.714 3.960 -0.068 0.000 0.218 110 G HA3 -0.205 3.714 3.960 -0.068 0.000 0.218 110 G C 1.636 176.617 174.900 0.135 0.000 1.146 110 G CA 1.154 46.299 45.100 0.074 0.000 0.769 110 G HN 0.475 nan 8.290 nan 0.000 0.547 111 M N 0.498 120.116 119.600 0.030 0.000 2.099 111 M HA -0.026 4.413 4.480 -0.068 0.000 0.262 111 M C 2.103 178.400 176.300 -0.004 0.000 1.067 111 M CA 1.300 56.602 55.300 0.004 0.000 1.124 111 M CB -0.358 32.224 32.600 -0.031 0.000 1.353 111 M HN 0.067 nan 8.290 nan 0.000 0.410 112 D N 0.242 120.649 120.400 0.011 0.000 2.144 112 D HA -0.163 4.436 4.640 -0.068 0.000 0.199 112 D C 1.668 177.980 176.300 0.021 0.000 0.984 112 D CA 1.175 55.176 54.000 0.002 0.000 0.834 112 D CB -0.411 40.395 40.800 0.011 0.000 0.955 112 D HN 0.280 nan 8.370 nan 0.000 0.465 113 F N 1.571 121.507 119.950 -0.023 0.000 2.095 113 F HA -0.229 4.268 4.527 -0.050 0.000 0.298 113 F C 2.159 177.894 175.800 -0.108 0.000 1.104 113 F CA 1.110 59.099 58.000 -0.019 0.000 1.232 113 F CB -0.279 38.766 39.000 0.075 0.000 0.987 113 F HN -0.216 nan 8.300 nan 0.000 0.475 114 V N 0.685 120.480 119.914 -0.197 0.000 2.407 114 V HA -0.284 3.795 4.120 -0.068 0.000 0.248 114 V C 2.784 178.567 176.094 -0.518 0.000 1.055 114 V CA 1.661 63.626 62.300 -0.558 0.000 1.049 114 V CB -1.589 29.928 31.823 -0.511 0.000 0.662 114 V HN 0.512 nan 8.190 nan 0.000 0.455 115 A N -0.747 121.892 122.820 -0.303 0.000 1.940 115 A HA -0.254 4.025 4.320 -0.068 0.000 0.219 115 A C 2.549 179.994 177.584 -0.232 0.000 1.176 115 A CA 2.435 54.339 52.037 -0.221 0.000 0.631 115 A CB -0.613 18.306 19.000 -0.135 0.000 0.814 115 A HN 0.497 nan 8.150 nan 0.000 0.446 116 S N -0.884 114.646 115.700 -0.284 0.000 2.371 116 S HA -0.128 4.301 4.470 -0.068 0.000 0.221 116 S C 1.805 176.198 174.600 -0.346 0.000 1.036 116 S CA 1.345 59.384 58.200 -0.269 0.000 0.965 116 S CB -0.385 62.671 63.200 -0.240 0.000 0.845 116 S HN 0.618 nan 8.310 nan 0.000 0.475 117 D N 1.322 121.367 120.400 -0.592 0.000 2.178 117 D HA -0.164 4.435 4.640 -0.068 0.000 0.201 117 D C 1.981 178.116 176.300 -0.276 0.000 0.980 117 D CA 1.470 55.132 54.000 -0.563 0.000 0.842 117 D CB -0.174 40.045 40.800 -0.970 0.000 0.948 117 D HN 0.674 nan 8.370 nan 0.000 0.472 118 K N -0.125 120.135 120.400 -0.234 0.000 2.281 118 K HA -0.139 4.140 4.320 -0.068 0.000 0.203 118 K C 1.324 177.894 176.600 -0.049 0.000 1.046 118 K CA 1.551 57.813 56.287 -0.043 0.000 0.938 118 K CB -0.414 32.063 32.500 -0.037 0.000 0.737 118 K HN 0.194 nan 8.250 nan 0.000 0.458 119 N N 0.637 119.278 118.700 -0.098 0.000 2.512 119 N HA -0.051 4.648 4.740 -0.068 0.000 0.183 119 N C 0.409 175.882 175.510 -0.062 0.000 1.073 119 N CA 0.926 53.934 53.050 -0.070 0.000 0.911 119 N CB -0.035 38.405 38.487 -0.079 0.000 0.964 119 N HN 0.435 nan 8.380 nan 0.000 0.447 120 N N -0.127 118.523 118.700 -0.083 0.000 2.280 120 N HA 0.113 4.812 4.740 -0.068 0.000 0.192 120 N C -0.428 175.049 175.510 -0.056 0.000 1.109 120 N CA -0.016 52.991 53.050 -0.071 0.000 0.855 120 N CB 0.511 38.943 38.487 -0.092 0.000 0.974 120 N HN 0.004 nan 8.380 nan 0.000 0.482 121 R N 0.690 121.166 120.500 -0.039 0.000 2.778 121 R HA 0.264 4.563 4.340 -0.068 0.000 0.277 121 R C -0.881 175.447 176.300 0.046 0.000 0.977 121 R CA -0.769 55.329 56.100 -0.004 0.000 0.950 121 R CB 0.784 31.074 30.300 -0.016 0.000 1.165 121 R HN -0.044 nan 8.270 nan 0.000 0.474 122 N N 0.743 119.485 118.700 0.070 0.000 2.521 122 N HA 0.127 4.826 4.740 -0.068 0.000 0.236 122 N C -1.218 174.341 175.510 0.083 0.000 1.067 122 N CA -0.182 52.905 53.050 0.062 0.000 0.939 122 N CB 0.219 38.733 38.487 0.046 0.000 1.201 122 N HN 0.440 nan 8.380 nan 0.000 0.511 123 c N 6.224 124.871 118.600 0.077 0.000 3.414 123 c HA 0.325 4.854 4.570 -0.068 0.000 0.208 123 c C -0.917 173.201 174.090 0.046 0.000 1.422 123 c CA -0.955 55.421 56.329 0.078 0.000 1.437 123 c CB 0.741 43.327 42.510 0.127 0.000 1.850 123 c HN 0.635 nan 8.230 nan 0.000 0.481 124 P HA -0.138 nan 4.420 nan 0.000 0.219 124 P C 1.142 178.447 177.300 0.007 0.000 1.146 124 P CA 1.466 64.575 63.100 0.015 0.000 0.808 124 P CB 0.280 31.985 31.700 0.008 0.000 0.779 125 K N -0.586 119.818 120.400 0.007 0.000 2.404 125 K HA 0.339 4.618 4.320 -0.068 0.000 0.194 125 K C 1.266 177.869 176.600 0.005 0.000 1.023 125 K CA 0.456 56.740 56.287 -0.004 0.000 1.094 125 K CB 0.379 32.870 32.500 -0.015 0.000 0.841 125 K HN 0.276 nan 8.250 nan 0.000 0.523 126 G N -0.072 108.742 108.800 0.025 0.000 2.357 126 G HA2 -0.030 3.889 3.960 -0.068 0.000 0.643 126 G HA3 -0.030 3.889 3.960 -0.068 0.000 0.643 126 G C -1.592 173.350 174.900 0.070 0.000 1.358 126 G CA -0.952 44.170 45.100 0.037 0.000 0.986 126 G HN -0.120 nan 8.290 nan 0.000 0.620 127 V N -0.321 119.645 119.914 0.087 0.000 2.656 127 V HA 0.788 4.867 4.120 -0.068 0.000 0.307 127 V C 0.109 176.281 176.094 0.129 0.000 1.051 127 V CA -0.785 61.603 62.300 0.147 0.000 0.893 127 V CB 1.721 33.655 31.823 0.185 0.000 0.999 127 V HN 1.014 nan 8.190 nan 0.000 0.426 128 V N 2.524 122.536 119.914 0.164 0.000 2.769 128 V HA 0.931 5.010 4.120 -0.068 0.000 0.312 128 V C 0.020 176.228 176.094 0.190 0.000 1.061 128 V CA -0.567 61.814 62.300 0.134 0.000 0.931 128 V CB 2.061 33.944 31.823 0.100 0.000 1.010 128 V HN 1.060 nan 8.190 nan 0.000 0.433 129 A N 2.073 124.975 122.820 0.137 0.000 2.356 129 A HA 0.809 5.088 4.320 -0.068 0.000 0.310 129 A C -0.484 177.165 177.584 0.108 0.000 1.075 129 A CA -0.499 51.629 52.037 0.152 0.000 0.746 129 A CB 1.837 20.892 19.000 0.093 0.000 1.221 129 A HN 0.729 nan 8.150 nan 0.000 0.443 130 S N 1.751 117.519 115.700 0.114 0.000 2.456 130 S HA 0.650 5.079 4.470 -0.068 0.000 0.316 130 S C -1.073 173.581 174.600 0.090 0.000 1.089 130 S CA -0.376 57.875 58.200 0.085 0.000 1.101 130 S CB 0.016 63.257 63.200 0.068 0.000 0.995 130 S HN 0.558 nan 8.310 nan 0.000 0.468 131 L N 4.611 125.881 121.223 0.079 0.000 2.384 131 L HA 0.401 4.700 4.340 -0.068 0.000 0.261 131 L C 0.093 177.019 176.870 0.093 0.000 1.024 131 L CA -0.144 54.746 54.840 0.083 0.000 0.899 131 L CB 1.612 43.708 42.059 0.061 0.000 1.243 131 L HN 0.532 nan 8.230 nan 0.000 0.449 132 S N 4.671 120.446 115.700 0.125 0.000 3.965 132 S HA 0.554 4.984 4.470 -0.068 0.000 0.195 132 S C -0.342 174.371 174.600 0.189 0.000 1.449 132 S CA -0.424 57.873 58.200 0.162 0.000 0.965 132 S CB -0.592 62.718 63.200 0.182 0.000 1.459 132 S HN 0.402 nan 8.310 nan 0.000 0.476 133 L N -1.993 119.299 121.223 0.115 0.000 2.838 133 L HA 1.080 5.379 4.340 -0.068 0.000 0.266 133 L C -0.369 176.553 176.870 0.087 0.000 1.040 133 L CA -0.755 54.136 54.840 0.085 0.000 0.906 133 L CB 0.791 42.897 42.059 0.080 0.000 1.501 133 L HN 0.233 nan 8.230 nan 0.000 0.407 134 G N -2.145 106.718 108.800 0.105 0.000 2.320 134 G HA2 0.691 4.610 3.960 -0.068 0.000 0.297 134 G HA3 0.691 4.610 3.960 -0.068 0.000 0.297 134 G C -1.023 174.004 174.900 0.212 0.000 1.344 134 G CA 0.290 45.486 45.100 0.161 0.000 0.851 134 G HN 1.587 nan 8.290 nan 0.000 0.567 135 G N -1.642 107.353 108.800 0.324 0.000 2.664 135 G HA2 0.791 4.710 3.960 -0.068 0.000 0.303 135 G HA3 0.791 4.710 3.960 -0.068 0.000 0.303 135 G C 0.295 175.435 174.900 0.400 0.000 1.243 135 G CA 0.514 45.808 45.100 0.323 0.000 0.826 135 G HN 1.720 nan 8.290 nan 0.000 0.498 136 G N -1.371 107.589 108.800 0.267 0.000 2.636 136 G HA2 0.418 4.337 3.960 -0.068 0.000 0.246 136 G HA3 0.418 4.337 3.960 -0.068 0.000 0.246 136 G C -0.227 174.780 174.900 0.179 0.000 1.216 136 G CA -0.129 45.044 45.100 0.122 0.000 0.854 136 G HN 0.799 nan 8.290 nan 0.000 0.572 137 Y N 0.640 120.910 120.300 -0.050 0.000 2.811 137 Y HA 0.276 4.789 4.550 -0.063 0.000 0.334 137 Y C 0.648 176.560 175.900 0.020 0.000 1.247 137 Y CA 1.130 59.212 58.100 -0.030 0.000 1.526 137 Y CB 0.569 38.982 38.460 -0.079 0.000 1.284 137 Y HN 0.477 nan 8.280 nan 0.000 0.586 138 S N 3.678 118.924 115.700 -0.757 0.000 2.668 138 S HA 0.262 4.691 4.470 -0.068 0.000 0.277 138 S C 0.428 174.556 174.600 -0.786 0.000 1.170 138 S CA -0.226 57.627 58.200 -0.580 0.000 0.994 138 S CB 0.641 63.594 63.200 -0.411 0.000 1.051 138 S HN 0.897 nan 8.310 nan 0.000 0.484 139 S N 3.703 119.081 115.700 -0.537 0.000 2.419 139 S HA -0.072 4.357 4.470 -0.068 0.000 0.233 139 S C 1.713 176.173 174.600 -0.232 0.000 1.016 139 S CA 1.484 59.494 58.200 -0.316 0.000 0.974 139 S CB -0.493 62.683 63.200 -0.040 0.000 0.786 139 S HN 0.589 nan 8.310 nan 0.000 0.492 140 S N 1.334 116.905 115.700 -0.215 0.000 2.368 140 S HA 0.024 4.453 4.470 -0.068 0.000 0.224 140 S C 1.940 176.403 174.600 -0.228 0.000 1.029 140 S CA 1.120 59.216 58.200 -0.173 0.000 0.988 140 S CB -0.498 62.626 63.200 -0.127 0.000 0.838 140 S HN 0.432 nan 8.310 nan 0.000 0.462 141 V N 2.785 122.484 119.914 -0.359 0.000 2.358 141 V HA -0.141 3.938 4.120 -0.068 0.000 0.246 141 V C 2.060 177.985 176.094 -0.282 0.000 1.047 141 V CA 1.531 63.590 62.300 -0.402 0.000 1.035 141 V CB -0.847 30.546 31.823 -0.716 0.000 0.658 141 V HN 0.376 nan 8.190 nan 0.000 0.452 142 N N 0.039 118.564 118.700 -0.292 0.000 2.120 142 N HA -0.158 4.541 4.740 -0.068 0.000 0.188 142 N C 2.128 177.563 175.510 -0.125 0.000 1.024 142 N CA 1.769 54.705 53.050 -0.191 0.000 0.852 142 N CB -0.562 37.812 38.487 -0.188 0.000 1.003 142 N HN 0.408 nan 8.380 nan 0.000 0.424 143 S N -0.030 115.594 115.700 -0.126 0.000 2.382 143 S HA -0.033 4.396 4.470 -0.068 0.000 0.228 143 S C 1.921 176.474 174.600 -0.079 0.000 1.027 143 S CA 1.243 59.393 58.200 -0.084 0.000 0.991 143 S CB -0.306 62.850 63.200 -0.075 0.000 0.823 143 S HN 0.400 nan 8.310 nan 0.000 0.469 144 A N 1.199 123.959 122.820 -0.099 0.000 1.902 144 A HA 0.208 4.487 4.320 -0.068 0.000 0.217 144 A C 2.448 179.989 177.584 -0.071 0.000 1.181 144 A CA 1.810 53.796 52.037 -0.085 0.000 0.623 144 A CB -1.309 17.630 19.000 -0.101 0.000 0.818 144 A HN 0.742 nan 8.150 nan 0.000 0.443 145 A N -0.172 122.601 122.820 -0.078 0.000 1.898 145 A HA 0.197 4.476 4.320 -0.068 0.000 0.216 145 A C 2.488 180.048 177.584 -0.040 0.000 1.181 145 A CA 1.948 53.952 52.037 -0.054 0.000 0.620 145 A CB -0.954 18.014 19.000 -0.054 0.000 0.819 145 A HN 1.022 nan 8.150 nan 0.000 0.442 146 A N -0.134 122.661 122.820 -0.042 0.000 1.902 146 A HA -0.161 4.118 4.320 -0.068 0.000 0.217 146 A C 2.249 179.816 177.584 -0.030 0.000 1.181 146 A CA 1.478 53.498 52.037 -0.029 0.000 0.623 146 A CB -0.462 18.522 19.000 -0.027 0.000 0.818 146 A HN 0.544 nan 8.150 nan 0.000 0.443 147 R N -1.235 119.242 120.500 -0.038 0.000 2.081 147 R HA -0.108 4.191 4.340 -0.068 0.000 0.235 147 R C 2.113 178.388 176.300 -0.042 0.000 1.131 147 R CA 1.400 57.477 56.100 -0.039 0.000 0.960 147 R CB -0.596 29.677 30.300 -0.044 0.000 0.856 147 R HN 0.484 nan 8.270 nan 0.000 0.436 148 L N 1.397 122.592 121.223 -0.046 0.000 2.017 148 L HA -0.216 4.083 4.340 -0.068 0.000 0.208 148 L C 2.425 179.272 176.870 -0.039 0.000 1.073 148 L CA 1.878 56.687 54.840 -0.052 0.000 0.745 148 L CB -0.621 41.407 42.059 -0.052 0.000 0.894 148 L HN 0.062 nan 8.230 nan 0.000 0.432 149 Q N -0.839 118.946 119.800 -0.025 0.000 2.050 149 Q HA -0.217 4.082 4.340 -0.068 0.000 0.202 149 Q C 2.505 178.497 176.000 -0.013 0.000 0.980 149 Q CA 2.307 58.102 55.803 -0.012 0.000 0.840 149 Q CB -0.670 28.066 28.738 -0.004 0.000 0.898 149 Q HN 0.569 nan 8.270 nan 0.000 0.424 150 S N -0.666 115.024 115.700 -0.018 0.000 2.400 150 S HA -0.161 4.268 4.470 -0.068 0.000 0.232 150 S C 1.830 176.417 174.600 -0.021 0.000 1.025 150 S CA 1.534 59.724 58.200 -0.017 0.000 0.993 150 S CB -0.612 62.577 63.200 -0.019 0.000 0.808 150 S HN 0.660 nan 8.310 nan 0.000 0.478 151 S N -0.189 115.492 115.700 -0.031 0.000 2.555 151 S HA 0.268 4.697 4.470 -0.068 0.000 0.230 151 S C 1.366 175.946 174.600 -0.033 0.000 0.978 151 S CA 1.030 59.207 58.200 -0.039 0.000 0.934 151 S CB -0.429 62.736 63.200 -0.060 0.000 0.766 151 S HN 1.375 nan 8.310 nan 0.000 0.533 152 G N -0.446 108.341 108.800 -0.022 0.000 2.151 152 G HA2 -0.112 3.807 3.960 -0.068 0.000 0.156 152 G HA3 -0.112 3.807 3.960 -0.068 0.000 0.156 152 G C -0.287 174.611 174.900 -0.003 0.000 1.017 152 G CA -0.231 44.862 45.100 -0.011 0.000 0.686 152 G HN 0.654 nan 8.290 nan 0.000 0.503 153 V N 2.021 121.932 119.914 -0.006 0.000 2.555 153 V HA 0.680 4.759 4.120 -0.068 0.000 0.302 153 V C 0.686 176.793 176.094 0.021 0.000 1.038 153 V CA -0.979 61.327 62.300 0.010 0.000 0.887 153 V CB 1.852 33.664 31.823 -0.018 0.000 0.991 153 V HN 0.405 nan 8.190 nan 0.000 0.434 154 M N 5.561 125.186 119.600 0.041 0.000 2.220 154 M HA 0.318 4.757 4.480 -0.068 0.000 0.343 154 M C -1.020 175.309 176.300 0.048 0.000 1.470 154 M CA 0.151 55.478 55.300 0.045 0.000 1.161 154 M CB 0.703 33.336 32.600 0.055 0.000 1.737 154 M HN 0.446 nan 8.290 nan 0.000 0.464 155 V N 5.716 125.652 119.914 0.037 0.000 2.383 155 V HA 0.599 4.678 4.120 -0.068 0.000 0.275 155 V C 0.270 176.388 176.094 0.039 0.000 1.036 155 V CA -0.751 61.570 62.300 0.035 0.000 0.889 155 V CB 0.858 32.691 31.823 0.017 0.000 0.985 155 V HN 0.907 nan 8.190 nan 0.000 0.459 156 A N 5.417 128.265 122.820 0.048 0.000 2.318 156 A HA 0.889 5.168 4.320 -0.068 0.000 0.317 156 A C -0.501 177.109 177.584 0.044 0.000 1.159 156 A CA -0.536 51.529 52.037 0.046 0.000 0.799 156 A CB 1.593 20.626 19.000 0.055 0.000 1.194 156 A HN 1.304 nan 8.150 nan 0.000 0.479 157 V N -0.231 119.703 119.914 0.034 0.000 2.914 157 V HA 0.928 5.007 4.120 -0.068 0.000 0.314 157 V C 0.256 176.369 176.094 0.031 0.000 1.084 157 V CA -0.554 61.767 62.300 0.036 0.000 0.963 157 V CB 1.242 33.081 31.823 0.027 0.000 1.025 157 V HN 1.705 nan 8.190 nan 0.000 0.432 158 A N 2.558 125.405 122.820 0.044 0.000 2.425 158 A HA 0.726 5.005 4.320 -0.068 0.000 0.249 158 A C 1.443 179.036 177.584 0.015 0.000 1.084 158 A CA 0.189 52.250 52.037 0.039 0.000 0.781 158 A CB 0.764 19.803 19.000 0.065 0.000 1.019 158 A HN 2.120 nan 8.150 nan 0.000 0.490 159 A N 2.023 124.836 122.820 -0.012 0.000 2.015 159 A HA 0.452 4.731 4.320 -0.068 0.000 0.219 159 A C 1.457 179.001 177.584 -0.067 0.000 1.163 159 A CA 1.586 53.600 52.037 -0.038 0.000 0.646 159 A CB -0.842 18.110 19.000 -0.080 0.000 0.806 159 A HN 2.829 nan 8.150 nan 0.000 0.448 160 G N -1.566 107.202 108.800 -0.053 0.000 2.539 160 G HA2 0.014 3.933 3.960 -0.068 0.000 0.686 160 G HA3 0.014 3.933 3.960 -0.068 0.000 0.686 160 G C -0.756 174.105 174.900 -0.064 0.000 1.258 160 G CA -0.229 44.787 45.100 -0.140 0.000 0.846 160 G HN 0.250 nan 8.290 nan 0.000 0.647 161 N N 0.856 119.518 118.700 -0.063 0.000 2.467 161 N HA 0.145 4.844 4.740 -0.068 0.000 0.278 161 N C 0.617 176.156 175.510 0.049 0.000 1.306 161 N CA -0.361 52.743 53.050 0.091 0.000 0.905 161 N CB 0.323 38.806 38.487 -0.007 0.000 1.236 161 N HN 0.553 nan 8.380 nan 0.000 0.509 162 N N 0.948 119.609 118.700 -0.066 0.000 2.203 162 N HA -0.019 4.680 4.740 -0.068 0.000 0.207 162 N C -0.019 175.518 175.510 0.045 0.000 1.130 162 N CA -0.111 52.920 53.050 -0.031 0.000 0.861 162 N CB 0.278 38.693 38.487 -0.120 0.000 1.005 162 N HN 0.089 nan 8.380 nan 0.000 0.507 163 N N 1.054 119.807 118.700 0.088 0.000 2.714 163 N HA -0.227 4.472 4.740 -0.068 0.000 0.252 163 N C -1.004 174.592 175.510 0.143 0.000 1.014 163 N CA 0.709 53.864 53.050 0.174 0.000 0.735 163 N CB -0.947 37.654 38.487 0.189 0.000 0.924 163 N HN 0.489 nan 8.380 nan 0.000 0.540 164 A N -0.494 122.241 122.820 -0.140 0.000 2.552 164 A HA 0.508 4.787 4.320 -0.068 0.000 0.288 164 A C -0.950 176.205 177.584 -0.716 0.000 1.193 164 A CA -0.533 51.337 52.037 -0.278 0.000 0.713 164 A CB 0.980 20.004 19.000 0.040 0.000 1.305 164 A HN 0.258 nan 8.150 nan 0.000 0.424 165 D N 0.846 120.968 120.400 -0.464 0.000 2.371 165 D HA 0.347 4.946 4.640 -0.068 0.000 0.256 165 D C 1.224 177.509 176.300 -0.025 0.000 1.193 165 D CA 0.721 54.530 54.000 -0.319 0.000 0.881 165 D CB 1.482 42.238 40.800 -0.074 0.000 1.143 165 D HN 0.565 nan 8.370 nan 0.000 0.473 166 A N 4.960 127.765 122.820 -0.026 0.000 2.216 166 A HA -0.128 4.151 4.320 -0.068 0.000 0.214 166 A C 2.013 179.715 177.584 0.197 0.000 1.160 166 A CA 0.646 52.768 52.037 0.142 0.000 0.725 166 A CB -0.131 18.893 19.000 0.041 0.000 0.784 166 A HN 0.648 nan 8.150 nan 0.000 0.472 167 R N -0.303 120.257 120.500 0.100 0.000 2.200 167 R HA -0.111 4.189 4.340 -0.068 0.000 0.234 167 R C 0.765 177.086 176.300 0.035 0.000 1.127 167 R CA 1.530 57.667 56.100 0.062 0.000 0.989 167 R CB -0.299 30.005 30.300 0.006 0.000 0.869 167 R HN 0.680 nan 8.270 nan 0.000 0.459 168 N N -1.110 117.580 118.700 -0.015 0.000 2.268 168 N HA 0.061 4.760 4.740 -0.068 0.000 0.204 168 N C -1.105 174.122 175.510 -0.470 0.000 1.124 168 N CA -0.133 52.763 53.050 -0.258 0.000 0.838 168 N CB 0.535 38.778 38.487 -0.406 0.000 0.994 168 N HN 0.063 nan 8.380 nan 0.000 0.489 169 Y N -0.728 119.656 120.300 0.140 0.000 2.545 169 Y HA 0.511 5.018 4.550 -0.070 0.000 0.348 169 Y C -0.126 175.830 175.900 0.095 0.000 1.002 169 Y CA -0.954 57.217 58.100 0.119 0.000 1.039 169 Y CB 1.969 40.469 38.460 0.067 0.000 1.271 169 Y HN -0.263 nan 8.280 nan 0.000 0.467 170 S N 2.334 118.146 115.700 0.188 0.000 2.548 170 S HA 0.355 4.784 4.470 -0.068 0.000 0.286 170 S C -2.440 172.169 174.600 0.014 0.000 1.098 170 S CA -1.296 56.906 58.200 0.004 0.000 0.930 170 S CB 2.124 65.184 63.200 -0.233 0.000 1.070 170 S HN 0.481 nan 8.310 nan 0.000 0.480 171 P HA 0.176 nan 4.420 nan 0.000 0.255 171 P C 0.934 178.238 177.300 0.007 0.000 1.301 171 P CA 0.077 63.144 63.100 -0.056 0.000 0.817 171 P CB -0.175 31.486 31.700 -0.065 0.000 1.259 172 A N 1.771 124.623 122.820 0.054 0.000 1.958 172 A HA -0.222 4.057 4.320 -0.068 0.000 0.221 172 A C 2.267 179.892 177.584 0.069 0.000 1.178 172 A CA 2.511 54.586 52.037 0.064 0.000 0.642 172 A CB -1.482 17.573 19.000 0.091 0.000 0.816 172 A HN 0.429 nan 8.150 nan 0.000 0.453 173 S N -0.653 115.107 115.700 0.100 0.000 2.603 173 S HA 0.103 4.532 4.470 -0.068 0.000 0.220 173 S C 0.525 175.180 174.600 0.092 0.000 0.967 173 S CA 0.483 58.755 58.200 0.120 0.000 0.920 173 S CB -0.164 63.168 63.200 0.219 0.000 0.773 173 S HN 0.498 nan 8.310 nan 0.000 0.529 174 E N 3.093 123.321 120.200 0.045 0.000 2.217 174 E HA 0.271 4.580 4.350 -0.068 0.000 0.279 174 E C -1.931 174.686 176.600 0.028 0.000 1.068 174 E CA -2.516 53.899 56.400 0.026 0.000 0.882 174 E CB 0.924 30.618 29.700 -0.011 0.000 1.039 174 E HN 0.099 nan 8.360 nan 0.000 0.418 175 P HA -0.131 nan 4.420 nan 0.000 0.220 175 P C 0.831 178.145 177.300 0.022 0.000 1.148 175 P CA 1.267 64.385 63.100 0.029 0.000 0.803 175 P CB 0.160 31.878 31.700 0.030 0.000 0.782 176 S N -1.573 114.137 115.700 0.017 0.000 2.561 176 S HA 0.037 4.466 4.470 -0.068 0.000 0.225 176 S C 0.969 175.579 174.600 0.015 0.000 0.977 176 S CA 0.204 58.413 58.200 0.015 0.000 0.926 176 S CB -1.451 61.754 63.200 0.009 0.000 0.769 176 S HN 0.077 nan 8.310 nan 0.000 0.533 177 V N -1.861 118.061 119.914 0.014 0.000 3.406 177 V HA 0.615 4.694 4.120 -0.068 0.000 0.305 177 V C 0.247 176.354 176.094 0.022 0.000 1.136 177 V CA -1.399 60.910 62.300 0.016 0.000 1.011 177 V CB 0.817 32.646 31.823 0.010 0.000 1.221 177 V HN 0.283 nan 8.190 nan 0.000 0.454 178 c N 1.317 119.932 118.600 0.025 0.000 2.251 178 c HA 0.701 5.230 4.570 -0.068 0.000 0.323 178 c C 0.491 174.589 174.090 0.013 0.000 1.241 178 c CA 0.072 56.416 56.329 0.025 0.000 1.601 178 c CB -0.585 41.949 42.510 0.039 0.000 2.251 178 c HN 1.010 nan 8.230 nan 0.000 0.488 179 T N 5.196 119.749 114.554 -0.003 0.000 2.767 179 T HA 0.459 4.769 4.350 -0.068 0.000 0.288 179 T C -0.311 174.346 174.700 -0.071 0.000 0.963 179 T CA -0.206 61.881 62.100 -0.022 0.000 1.019 179 T CB 1.021 69.879 68.868 -0.017 0.000 0.923 179 T HN 0.500 nan 8.240 nan 0.000 0.468 180 V N 3.351 123.219 119.914 -0.077 0.000 2.409 180 V HA 0.680 4.759 4.120 -0.068 0.000 0.291 180 V C 0.828 176.799 176.094 -0.205 0.000 1.020 180 V CA -0.769 61.455 62.300 -0.128 0.000 0.848 180 V CB 1.559 33.364 31.823 -0.030 0.000 0.990 180 V HN 1.001 nan 8.190 nan 0.000 0.430 181 G N 2.914 111.412 108.800 -0.504 0.000 2.535 181 G HA2 0.742 4.661 3.960 -0.068 0.000 0.303 181 G HA3 0.742 4.661 3.960 -0.068 0.000 0.303 181 G C -0.486 174.335 174.900 -0.131 0.000 1.237 181 G CA -0.171 44.601 45.100 -0.546 0.000 0.986 181 G HN 1.076 nan 8.290 nan 0.000 0.494 182 A N -0.389 122.540 122.820 0.181 0.000 2.355 182 A HA 0.826 5.105 4.320 -0.068 0.000 0.324 182 A C 0.177 177.955 177.584 0.323 0.000 1.117 182 A CA -0.088 52.109 52.037 0.266 0.000 0.785 182 A CB 1.511 20.664 19.000 0.254 0.000 1.254 182 A HN 1.647 nan 8.150 nan 0.000 0.453 183 S N 0.604 116.464 115.700 0.266 0.000 2.671 183 S HA 0.803 5.232 4.470 -0.068 0.000 0.299 183 S C -0.788 173.954 174.600 0.236 0.000 1.116 183 S CA -0.415 57.889 58.200 0.173 0.000 0.912 183 S CB 1.592 64.878 63.200 0.143 0.000 1.130 183 S HN 0.859 nan 8.310 nan 0.000 0.501 184 D N -0.882 119.578 120.400 0.099 0.000 2.569 184 D HA 0.333 4.932 4.640 -0.068 0.000 0.266 184 D C 1.038 177.037 176.300 -0.502 0.000 1.164 184 D CA -1.080 52.904 54.000 -0.027 0.000 1.071 184 D CB 0.481 41.254 40.800 -0.046 0.000 1.183 184 D HN 0.679 nan 8.370 nan 0.000 0.613 185 R N -1.261 118.525 120.500 -1.189 0.000 2.316 185 R HA -0.022 4.277 4.340 -0.068 0.000 0.202 185 R C 0.231 175.933 176.300 -0.996 0.000 1.029 185 R CA 0.831 55.914 56.100 -1.695 0.000 1.018 185 R CB -0.568 28.503 30.300 -2.048 0.000 0.888 185 R HN 0.381 nan 8.270 nan 0.000 0.471 186 Y N 1.179 121.263 120.300 -0.360 0.000 2.571 186 Y HA 0.220 4.729 4.550 -0.068 0.000 0.275 186 Y C -0.280 175.533 175.900 -0.146 0.000 1.179 186 Y CA -0.743 57.233 58.100 -0.207 0.000 1.242 186 Y CB 0.344 38.701 38.460 -0.170 0.000 1.126 186 Y HN 0.084 nan 8.280 nan 0.000 0.524 187 D N 0.400 120.764 120.400 -0.060 0.000 2.870 187 D HA -0.211 4.388 4.640 -0.068 0.000 0.228 187 D C -0.134 176.133 176.300 -0.056 0.000 1.147 187 D CA 0.606 54.583 54.000 -0.038 0.000 0.757 187 D CB -0.876 39.905 40.800 -0.031 0.000 1.091 187 D HN 0.408 nan 8.370 nan 0.000 0.429 188 R N 0.144 120.616 120.500 -0.047 0.000 2.536 188 R HA 0.457 4.756 4.340 -0.068 0.000 0.279 188 R C 0.792 177.025 176.300 -0.113 0.000 1.001 188 R CA -0.888 55.164 56.100 -0.080 0.000 1.027 188 R CB 1.471 31.739 30.300 -0.054 0.000 1.096 188 R HN 0.030 nan 8.270 nan 0.000 0.502 189 R N 1.240 121.640 120.500 -0.168 0.000 2.538 189 R HA -0.011 4.288 4.340 -0.068 0.000 0.282 189 R C -0.574 175.649 176.300 -0.130 0.000 1.009 189 R CA 0.316 56.324 56.100 -0.155 0.000 1.063 189 R CB 0.469 30.687 30.300 -0.137 0.000 0.945 189 R HN 0.563 nan 8.270 nan 0.000 0.414 190 S N 2.172 117.765 115.700 -0.178 0.000 2.558 190 S HA -0.077 4.352 4.470 -0.068 0.000 0.288 190 S C 1.492 175.791 174.600 -0.501 0.000 1.318 190 S CA 0.083 58.014 58.200 -0.448 0.000 1.056 190 S CB 1.323 63.959 63.200 -0.939 0.000 0.853 190 S HN 0.827 nan 8.310 nan 0.000 0.505 191 S N 2.248 117.725 115.700 -0.370 0.000 2.419 191 S HA -0.165 4.264 4.470 -0.068 0.000 0.233 191 S C 1.321 175.883 174.600 -0.064 0.000 1.016 191 S CA 1.232 59.350 58.200 -0.135 0.000 0.974 191 S CB -0.661 62.541 63.200 0.002 0.000 0.786 191 S HN 0.817 nan 8.310 nan 0.000 0.492 192 F N 1.424 121.427 119.950 0.088 0.000 2.776 192 F HA 0.513 4.998 4.527 -0.069 0.000 0.300 192 F C 0.914 176.764 175.800 0.084 0.000 1.116 192 F CA -0.650 57.395 58.000 0.076 0.000 1.375 192 F CB -0.902 38.130 39.000 0.054 0.000 1.109 192 F HN 0.119 nan 8.300 nan 0.000 0.585 193 S N 1.592 117.207 115.700 -0.142 0.000 2.533 193 S HA 0.114 4.543 4.470 -0.068 0.000 0.282 193 S C 0.230 174.926 174.600 0.160 0.000 1.304 193 S CA -0.452 57.800 58.200 0.087 0.000 1.063 193 S CB -0.285 62.951 63.200 0.061 0.000 0.881 193 S HN 0.509 nan 8.310 nan 0.000 0.493 194 N N 1.982 120.727 118.700 0.075 0.000 2.326 194 N HA 0.365 5.064 4.740 -0.068 0.000 0.239 194 N C -0.649 174.902 175.510 0.069 0.000 1.301 194 N CA 0.185 53.203 53.050 -0.054 0.000 0.909 194 N CB 0.321 38.707 38.487 -0.170 0.000 1.156 194 N HN 0.729 nan 8.380 nan 0.000 0.462 195 Y N -2.586 117.762 120.300 0.080 0.000 2.974 195 Y HA 0.823 5.333 4.550 -0.067 0.000 0.310 195 Y C 0.040 175.992 175.900 0.087 0.000 1.526 195 Y CA -0.900 57.265 58.100 0.109 0.000 1.087 195 Y CB 0.643 39.191 38.460 0.146 0.000 1.404 195 Y HN 0.707 nan 8.280 nan 0.000 0.491 196 G N -0.332 108.691 108.800 0.372 0.000 2.381 196 G HA2 0.200 4.119 3.960 -0.068 0.000 0.672 196 G HA3 0.200 4.119 3.960 -0.068 0.000 0.672 196 G C 0.186 175.168 174.900 0.136 0.000 1.324 196 G CA -0.206 45.028 45.100 0.223 0.000 0.975 196 G HN 1.508 nan 8.290 nan 0.000 0.593 197 S N -1.320 114.438 115.700 0.097 0.000 2.447 197 S HA -0.006 4.423 4.470 -0.068 0.000 0.233 197 S C 2.219 176.847 174.600 0.047 0.000 1.006 197 S CA 1.939 60.175 58.200 0.060 0.000 0.957 197 S CB 0.319 63.547 63.200 0.046 0.000 0.773 197 S HN 1.753 nan 8.310 nan 0.000 0.507 198 V N 0.730 120.672 119.914 0.047 0.000 3.217 198 V HA 0.255 4.334 4.120 -0.068 0.000 0.264 198 V C 0.505 176.611 176.094 0.019 0.000 1.135 198 V CA 0.308 62.629 62.300 0.036 0.000 1.142 198 V CB -0.659 31.189 31.823 0.043 0.000 0.754 198 V HN 0.384 nan 8.190 nan 0.000 0.484 199 L N 0.876 122.107 121.223 0.012 0.000 2.456 199 L HA 0.159 4.458 4.340 -0.068 0.000 0.272 199 L C 1.350 178.211 176.870 -0.015 0.000 1.189 199 L CA 0.969 55.785 54.840 -0.040 0.000 0.846 199 L CB 0.379 42.380 42.059 -0.097 0.000 1.111 199 L HN 0.217 nan 8.230 nan 0.000 0.475 200 D N 1.697 122.077 120.400 -0.033 0.000 2.379 200 D HA 0.229 4.828 4.640 -0.068 0.000 0.218 200 D C -0.011 176.303 176.300 0.023 0.000 1.006 200 D CA 0.671 54.675 54.000 0.006 0.000 0.893 200 D CB 1.172 41.981 40.800 0.014 0.000 1.019 200 D HN 0.274 nan 8.370 nan 0.000 0.503 201 I N -0.776 119.775 120.570 -0.032 0.000 2.897 201 I HA 0.275 4.404 4.170 -0.068 0.000 0.299 201 I C -1.996 174.061 176.117 -0.099 0.000 1.527 201 I CA -0.671 60.651 61.300 0.037 0.000 0.979 201 I CB 1.880 39.916 38.000 0.059 0.000 1.360 201 I HN -0.354 nan 8.210 nan 0.000 0.495 202 F N 3.300 123.278 119.950 0.046 0.000 2.507 202 F HA 0.884 5.372 4.527 -0.066 0.000 0.327 202 F C 0.763 176.582 175.800 0.032 0.000 1.068 202 F CA -0.126 57.900 58.000 0.042 0.000 0.965 202 F CB 2.190 41.211 39.000 0.035 0.000 1.192 202 F HN 0.501 nan 8.300 nan 0.000 0.476 203 G N 1.323 110.229 108.800 0.177 0.000 2.694 203 G HA2 0.619 4.538 3.960 -0.068 0.000 0.290 203 G HA3 0.619 4.538 3.960 -0.068 0.000 0.290 203 G C -3.278 171.603 174.900 -0.032 0.000 1.386 203 G CA -2.033 43.091 45.100 0.040 0.000 0.872 203 G HN 0.231 nan 8.290 nan 0.000 0.475 204 P HA 0.226 nan 4.420 nan 0.000 0.263 204 P C 0.620 177.809 177.300 -0.185 0.000 1.195 204 P CA 0.515 63.396 63.100 -0.365 0.000 0.762 204 P CB 1.315 32.296 31.700 -1.198 0.000 0.799 205 G N 1.652 110.556 108.800 0.173 0.000 3.040 205 G HA2 0.042 3.961 3.960 -0.068 0.000 0.214 205 G HA3 0.042 3.961 3.960 -0.068 0.000 0.214 205 G C -0.120 175.041 174.900 0.435 0.000 1.093 205 G CA 0.129 45.402 45.100 0.287 0.000 0.931 205 G HN 0.419 nan 8.290 nan 0.000 0.632 206 T N 2.208 117.061 114.554 0.498 0.000 2.767 206 T HA 0.443 4.752 4.350 -0.068 0.000 0.284 206 T C -0.704 174.289 174.700 0.489 0.000 0.973 206 T CA -0.094 62.287 62.100 0.468 0.000 0.996 206 T CB 1.365 70.437 68.868 0.341 0.000 0.927 206 T HN 0.167 nan 8.240 nan 0.000 0.456 207 D N 2.052 122.655 120.400 0.338 0.000 2.828 207 D HA -0.127 4.472 4.640 -0.068 0.000 0.241 207 D C -0.523 175.997 176.300 0.366 0.000 1.142 207 D CA 0.478 54.659 54.000 0.301 0.000 0.755 207 D CB -0.784 40.174 40.800 0.263 0.000 1.014 207 D HN 0.339 nan 8.370 nan 0.000 0.420 208 I N 1.185 121.904 120.570 0.247 0.000 2.312 208 I HA 0.228 4.357 4.170 -0.068 0.000 0.290 208 I C 0.743 176.965 176.117 0.174 0.000 1.008 208 I CA -0.858 60.545 61.300 0.171 0.000 1.226 208 I CB 1.068 39.189 38.000 0.201 0.000 1.371 208 I HN 0.067 nan 8.210 nan 0.000 0.468 209 L N 6.655 127.914 121.223 0.060 0.000 2.331 209 L HA 0.516 4.815 4.340 -0.068 0.000 0.278 209 L C 0.181 176.859 176.870 -0.320 0.000 1.106 209 L CA 0.990 55.800 54.840 -0.051 0.000 0.824 209 L CB 1.058 43.106 42.059 -0.018 0.000 1.142 209 L HN 0.735 nan 8.230 nan 0.000 0.443 210 S N 1.577 116.924 115.700 -0.588 0.000 2.727 210 S HA 0.624 5.053 4.470 -0.068 0.000 0.278 210 S C -0.815 173.310 174.600 -0.791 0.000 1.186 210 S CA -0.089 57.541 58.200 -0.950 0.000 0.836 210 S CB 0.880 63.350 63.200 -1.217 0.000 1.186 210 S HN 0.882 nan 8.310 nan 0.000 0.499 211 T N 0.616 114.794 114.554 -0.627 0.000 2.903 211 T HA 0.379 4.689 4.350 -0.068 0.000 0.314 211 T C -0.404 174.342 174.700 0.076 0.000 1.078 211 T CA -0.231 61.639 62.100 -0.385 0.000 1.114 211 T CB 0.331 68.793 68.868 -0.677 0.000 0.987 211 T HN 0.544 nan 8.240 nan 0.000 0.548 212 W N 2.374 123.661 121.300 -0.023 0.000 3.047 212 W HA 0.501 5.122 4.660 -0.066 0.000 0.341 212 W C -0.461 176.158 176.519 0.167 0.000 1.225 212 W CA -1.638 55.760 57.345 0.089 0.000 1.150 212 W CB 1.617 31.120 29.460 0.073 0.000 1.470 212 W HN 0.915 nan 8.180 nan 0.000 0.578 213 I N 0.679 121.132 120.570 -0.194 0.000 3.060 213 I HA 0.502 4.631 4.170 -0.068 0.000 0.285 213 I C 1.121 177.307 176.117 0.116 0.000 1.190 213 I CA 0.953 62.214 61.300 -0.065 0.000 1.363 213 I CB 0.205 38.066 38.000 -0.231 0.000 1.396 213 I HN 0.756 nan 8.210 nan 0.000 0.607 214 G N 2.304 111.143 108.800 0.064 0.000 2.160 214 G HA2 -0.050 3.869 3.960 -0.068 0.000 0.251 214 G HA3 -0.050 3.869 3.960 -0.068 0.000 0.251 214 G C 0.957 175.860 174.900 0.004 0.000 1.008 214 G CA 0.311 45.441 45.100 0.050 0.000 0.724 214 G HN 2.255 nan 8.290 nan 0.000 0.514 215 G N -1.598 107.158 108.800 -0.074 0.000 2.198 215 G HA2 0.104 4.023 3.960 -0.068 0.000 0.260 215 G HA3 0.104 4.023 3.960 -0.068 0.000 0.260 215 G C 0.775 175.572 174.900 -0.172 0.000 1.025 215 G CA 1.556 46.406 45.100 -0.416 0.000 0.769 215 G HN 2.410 nan 8.290 nan 0.000 0.507 216 S N -1.280 114.513 115.700 0.155 0.000 2.776 216 S HA 0.936 5.365 4.470 -0.068 0.000 0.306 216 S C 0.043 174.813 174.600 0.284 0.000 1.114 216 S CA 0.457 58.782 58.200 0.208 0.000 0.973 216 S CB 2.391 65.707 63.200 0.195 0.000 1.250 216 S HN 1.628 nan 8.310 nan 0.000 0.549 217 T N -1.757 112.874 114.554 0.129 0.000 2.883 217 T HA 0.851 5.160 4.350 -0.068 0.000 0.301 217 T C -0.872 173.792 174.700 -0.060 0.000 1.158 217 T CA -1.082 61.010 62.100 -0.013 0.000 1.007 217 T CB 1.690 70.453 68.868 -0.176 0.000 1.186 217 T HN 1.218 nan 8.240 nan 0.000 0.499 218 R N -0.591 119.853 120.500 -0.094 0.000 2.712 218 R HA 0.725 5.024 4.340 -0.068 0.000 0.272 218 R C -1.643 174.623 176.300 -0.056 0.000 1.032 218 R CA -0.940 55.056 56.100 -0.174 0.000 0.874 218 R CB 1.238 31.268 30.300 -0.449 0.000 1.256 218 R HN 0.607 nan 8.270 nan 0.000 0.468 219 S N 1.294 116.942 115.700 -0.087 0.000 2.442 219 S HA 0.690 5.119 4.470 -0.068 0.000 0.297 219 S C -0.058 174.485 174.600 -0.095 0.000 1.131 219 S CA -0.753 57.447 58.200 0.001 0.000 1.092 219 S CB 0.136 63.346 63.200 0.016 0.000 0.998 219 S HN 0.498 nan 8.310 nan 0.000 0.478 220 I N 0.967 121.472 120.570 -0.108 0.000 3.279 220 I HA 0.780 4.909 4.170 -0.068 0.000 0.315 220 I C -0.724 175.358 176.117 -0.059 0.000 1.187 220 I CA -0.921 60.272 61.300 -0.179 0.000 0.953 220 I CB 2.098 39.888 38.000 -0.349 0.000 1.279 220 I HN 0.406 nan 8.210 nan 0.000 0.465 221 S N 0.154 115.813 115.700 -0.068 0.000 2.542 221 S HA 0.993 5.422 4.470 -0.068 0.000 0.293 221 S C -0.311 174.171 174.600 -0.196 0.000 1.089 221 S CA -0.299 57.901 58.200 0.001 0.000 0.961 221 S CB 1.786 65.032 63.200 0.077 0.000 1.062 221 S HN 1.342 nan 8.310 nan 0.000 0.483 222 G N 0.301 109.058 108.800 -0.072 0.000 2.339 222 G HA2 0.283 4.202 3.960 -0.068 0.000 0.302 222 G HA3 0.283 4.202 3.960 -0.068 0.000 0.302 222 G C 0.234 175.280 174.900 0.243 0.000 1.425 222 G CA -0.046 44.929 45.100 -0.207 0.000 0.899 222 G HN 0.731 nan 8.290 nan 0.000 0.619 223 T N -1.759 112.964 114.554 0.281 0.000 3.113 223 T HA 0.050 4.359 4.350 -0.068 0.000 0.263 223 T C 2.154 176.943 174.700 0.149 0.000 1.143 223 T CA 1.964 64.205 62.100 0.235 0.000 1.090 223 T CB 0.046 69.016 68.868 0.169 0.000 0.922 223 T HN 0.419 nan 8.240 nan 0.000 0.521 224 S N 0.996 116.773 115.700 0.130 0.000 2.428 224 S HA 0.132 4.561 4.470 -0.068 0.000 0.230 224 S C 1.667 176.320 174.600 0.090 0.000 1.014 224 S CA 0.768 59.040 58.200 0.120 0.000 0.957 224 S CB -0.303 63.007 63.200 0.182 0.000 0.784 224 S HN 0.364 nan 8.310 nan 0.000 0.499 225 M N 0.675 120.351 119.600 0.126 0.000 2.435 225 M HA 0.300 4.739 4.480 -0.068 0.000 0.265 225 M C 2.066 178.515 176.300 0.248 0.000 1.104 225 M CA 0.545 55.948 55.300 0.171 0.000 1.140 225 M CB -0.551 32.168 32.600 0.199 0.000 1.372 225 M HN 0.275 nan 8.290 nan 0.000 0.456 226 A N -0.749 122.195 122.820 0.207 0.000 1.929 226 A HA -0.079 4.200 4.320 -0.068 0.000 0.216 226 A C 2.229 179.917 177.584 0.174 0.000 1.176 226 A CA 1.890 54.036 52.037 0.182 0.000 0.628 226 A CB -1.106 17.966 19.000 0.120 0.000 0.816 226 A HN 0.410 nan 8.150 nan 0.000 0.444 227 T N 1.055 115.683 114.554 0.123 0.000 2.665 227 T HA -0.104 4.205 4.350 -0.068 0.000 0.268 227 T C -0.292 174.455 174.700 0.078 0.000 1.035 227 T CA 1.874 64.026 62.100 0.087 0.000 1.151 227 T CB -1.097 67.815 68.868 0.074 0.000 0.862 227 T HN 0.487 nan 8.240 nan 0.000 0.438 228 P HA -0.056 nan 4.420 nan 0.000 0.223 228 P C 0.784 178.051 177.300 -0.054 0.000 1.151 228 P CA 1.278 64.370 63.100 -0.013 0.000 0.787 228 P CB -0.147 31.512 31.700 -0.067 0.000 0.788 229 H N -0.366 118.677 119.070 -0.044 0.000 2.319 229 H HA -0.089 4.426 4.556 -0.068 0.000 0.299 229 H C 2.036 177.347 175.328 -0.029 0.000 1.092 229 H CA 1.583 57.587 56.048 -0.074 0.000 1.302 229 H CB -0.888 28.816 29.762 -0.097 0.000 1.373 229 H HN -0.123 nan 8.280 nan 0.000 0.497 230 V N 0.420 120.414 119.914 0.133 0.000 2.358 230 V HA -0.228 3.851 4.120 -0.068 0.000 0.246 230 V C 2.538 178.682 176.094 0.084 0.000 1.047 230 V CA 1.492 63.853 62.300 0.102 0.000 1.035 230 V CB -0.921 30.954 31.823 0.087 0.000 0.658 230 V HN 0.583 nan 8.190 nan 0.000 0.452 231 A N 0.618 123.477 122.820 0.065 0.000 1.883 231 A HA -0.127 4.152 4.320 -0.068 0.000 0.217 231 A C 2.419 180.034 177.584 0.052 0.000 1.186 231 A CA 2.086 54.158 52.037 0.058 0.000 0.624 231 A CB -1.267 17.762 19.000 0.047 0.000 0.822 231 A HN 0.524 nan 8.150 nan 0.000 0.444 232 G N -0.402 108.411 108.800 0.022 0.000 2.418 232 G HA2 -0.118 3.802 3.960 -0.068 0.000 0.217 232 G HA3 -0.118 3.802 3.960 -0.068 0.000 0.217 232 G C 1.481 176.427 174.900 0.076 0.000 1.158 232 G CA 1.156 46.266 45.100 0.016 0.000 0.771 232 G HN 0.484 nan 8.290 nan 0.000 0.545 233 L N 1.473 122.744 121.223 0.080 0.000 2.046 233 L HA 0.111 4.410 4.340 -0.068 0.000 0.208 233 L C 3.059 180.055 176.870 0.209 0.000 1.077 233 L CA 2.128 57.053 54.840 0.141 0.000 0.747 233 L CB -0.785 41.348 42.059 0.124 0.000 0.896 233 L HN 0.239 nan 8.230 nan 0.000 0.432 234 A N -0.370 122.540 122.820 0.150 0.000 1.883 234 A HA -0.185 4.095 4.320 -0.068 0.000 0.217 234 A C 2.481 180.134 177.584 0.114 0.000 1.186 234 A CA 2.201 54.316 52.037 0.131 0.000 0.624 234 A CB -1.320 17.740 19.000 0.100 0.000 0.822 234 A HN 0.597 nan 8.150 nan 0.000 0.444 235 A N -1.507 121.379 122.820 0.109 0.000 1.908 235 A HA -0.156 4.123 4.320 -0.068 0.000 0.218 235 A C 2.167 179.816 177.584 0.107 0.000 1.181 235 A CA 1.807 53.896 52.037 0.086 0.000 0.627 235 A CB -0.905 18.135 19.000 0.066 0.000 0.818 235 A HN 0.825 nan 8.150 nan 0.000 0.445 236 Y N 0.453 120.770 120.300 0.028 0.000 2.128 236 Y HA -0.168 4.341 4.550 -0.069 0.000 0.284 236 Y C 1.912 177.834 175.900 0.037 0.000 1.154 236 Y CA 2.002 60.126 58.100 0.040 0.000 1.149 236 Y CB -0.277 38.222 38.460 0.065 0.000 0.976 236 Y HN 0.208 nan 8.280 nan 0.000 0.505 237 L N -0.640 120.648 121.223 0.109 0.000 2.217 237 L HA -0.207 4.092 4.340 -0.068 0.000 0.211 237 L C 2.401 179.200 176.870 -0.119 0.000 1.107 237 L CA 1.236 56.059 54.840 -0.027 0.000 0.783 237 L CB -0.405 41.705 42.059 0.085 0.000 0.919 237 L HN 0.347 nan 8.230 nan 0.000 0.442 238 M N -1.097 118.465 119.600 -0.063 0.000 2.156 238 M HA -0.151 4.288 4.480 -0.068 0.000 0.264 238 M C 2.257 178.506 176.300 -0.085 0.000 1.067 238 M CA 1.696 56.954 55.300 -0.070 0.000 1.131 238 M CB -0.399 32.187 32.600 -0.024 0.000 1.368 238 M HN 0.091 nan 8.290 nan 0.000 0.416 239 T N 0.882 115.381 114.554 -0.091 0.000 2.788 239 T HA -0.061 4.248 4.350 -0.068 0.000 0.268 239 T C 1.643 176.262 174.700 -0.134 0.000 1.044 239 T CA 1.017 63.058 62.100 -0.098 0.000 1.139 239 T CB -0.228 68.583 68.868 -0.094 0.000 0.867 239 T HN 0.319 nan 8.240 nan 0.000 0.454 240 L N 0.213 121.315 121.223 -0.202 0.000 2.465 240 L HA 0.155 4.454 4.340 -0.068 0.000 0.224 240 L C 1.963 178.754 176.870 -0.133 0.000 1.145 240 L CA 0.548 55.274 54.840 -0.189 0.000 0.834 240 L CB -0.501 41.402 42.059 -0.260 0.000 0.944 240 L HN 0.505 nan 8.230 nan 0.000 0.451 241 G N -0.207 108.517 108.800 -0.128 0.000 2.148 241 G HA2 -0.274 3.645 3.960 -0.068 0.000 0.254 241 G HA3 -0.274 3.645 3.960 -0.068 0.000 0.254 241 G C 1.018 175.831 174.900 -0.145 0.000 0.981 241 G CA 0.297 45.330 45.100 -0.111 0.000 0.670 241 G HN 0.259 nan 8.290 nan 0.000 0.528 242 K N -0.618 119.655 120.400 -0.212 0.000 2.296 242 K HA 0.116 4.395 4.320 -0.068 0.000 0.200 242 K C 1.148 177.438 176.600 -0.518 0.000 1.048 242 K CA 1.391 57.477 56.287 -0.335 0.000 0.966 242 K CB 0.250 32.512 32.500 -0.397 0.000 0.754 242 K HN 0.508 nan 8.250 nan 0.000 0.466 243 T N -0.281 114.035 114.554 -0.396 0.000 2.711 243 T HA 0.257 4.566 4.350 -0.068 0.000 0.302 243 T C -1.328 173.283 174.700 -0.149 0.000 1.373 243 T CA -0.613 61.294 62.100 -0.322 0.000 1.000 243 T CB 1.758 70.352 68.868 -0.458 0.000 1.483 243 T HN 0.218 nan 8.240 nan 0.000 0.499 244 T N -0.664 113.841 114.554 -0.081 0.000 2.910 244 T HA 0.755 5.064 4.350 -0.068 0.000 0.287 244 T C 1.580 176.274 174.700 -0.010 0.000 1.050 244 T CA -0.060 62.017 62.100 -0.038 0.000 1.011 244 T CB 1.048 69.902 68.868 -0.024 0.000 1.195 244 T HN 0.794 nan 8.240 nan 0.000 0.540 245 A N 0.495 123.317 122.820 0.003 0.000 1.940 245 A HA 0.182 4.461 4.320 -0.068 0.000 0.219 245 A C 2.529 180.126 177.584 0.022 0.000 1.176 245 A CA 2.044 54.092 52.037 0.018 0.000 0.631 245 A CB -1.549 17.463 19.000 0.020 0.000 0.814 245 A HN 1.300 nan 8.150 nan 0.000 0.446 246 A N -0.237 122.593 122.820 0.016 0.000 1.969 246 A HA 0.014 4.293 4.320 -0.068 0.000 0.218 246 A C 2.169 179.772 177.584 0.032 0.000 1.169 246 A CA 2.068 54.117 52.037 0.020 0.000 0.635 246 A CB -0.488 18.521 19.000 0.014 0.000 0.810 246 A HN 1.081 nan 8.150 nan 0.000 0.445 247 S N -2.032 113.690 115.700 0.037 0.000 2.629 247 S HA 0.548 4.977 4.470 -0.068 0.000 0.236 247 S C 1.527 176.185 174.600 0.097 0.000 1.010 247 S CA 0.584 58.821 58.200 0.061 0.000 0.981 247 S CB 0.226 63.461 63.200 0.059 0.000 0.919 247 S HN 0.676 nan 8.310 nan 0.000 0.514 248 A N 0.997 123.865 122.820 0.080 0.000 1.933 248 A HA -0.062 4.217 4.320 -0.068 0.000 0.218 248 A C 2.348 180.027 177.584 0.159 0.000 1.175 248 A CA 1.365 53.472 52.037 0.117 0.000 0.628 248 A CB -1.439 17.609 19.000 0.080 0.000 0.814 248 A HN 0.706 nan 8.150 nan 0.000 0.444 249 c N -0.562 118.105 118.600 0.112 0.000 2.432 249 c HA -0.077 4.452 4.570 -0.068 0.000 0.277 249 c C 2.830 176.985 174.090 0.108 0.000 1.249 249 c CA 1.465 57.854 56.329 0.101 0.000 1.725 249 c CB -1.193 41.358 42.510 0.069 0.000 2.028 249 c HN 0.697 nan 8.230 nan 0.000 0.477 250 R N -1.369 119.196 120.500 0.108 0.000 2.081 250 R HA -0.183 4.116 4.340 -0.068 0.000 0.235 250 R C 2.313 178.684 176.300 0.118 0.000 1.131 250 R CA 2.191 58.349 56.100 0.097 0.000 0.960 250 R CB -0.879 29.474 30.300 0.089 0.000 0.856 250 R HN 0.727 nan 8.270 nan 0.000 0.436 251 Y N 1.058 121.386 120.300 0.048 0.000 2.181 251 Y HA -0.168 4.341 4.550 -0.068 0.000 0.288 251 Y C 1.948 177.888 175.900 0.068 0.000 1.146 251 Y CA 1.852 59.984 58.100 0.053 0.000 1.164 251 Y CB -0.143 38.346 38.460 0.049 0.000 0.982 251 Y HN 0.034 nan 8.280 nan 0.000 0.515 252 I N -0.089 120.590 120.570 0.182 0.000 2.226 252 I HA -0.337 3.792 4.170 -0.068 0.000 0.245 252 I C 2.629 178.770 176.117 0.039 0.000 1.100 252 I CA 1.231 62.600 61.300 0.115 0.000 1.374 252 I CB -0.666 37.432 38.000 0.163 0.000 1.057 252 I HN 0.343 nan 8.210 nan 0.000 0.413 253 A N 0.273 123.120 122.820 0.045 0.000 1.898 253 A HA -0.222 4.057 4.320 -0.068 0.000 0.216 253 A C 1.952 179.535 177.584 -0.001 0.000 1.181 253 A CA 1.895 53.955 52.037 0.038 0.000 0.620 253 A CB -0.526 18.501 19.000 0.045 0.000 0.819 253 A HN 0.315 nan 8.150 nan 0.000 0.442 254 D N -0.406 119.963 120.400 -0.051 0.000 2.178 254 D HA -0.095 4.504 4.640 -0.068 0.000 0.201 254 D C 1.893 178.125 176.300 -0.113 0.000 0.980 254 D CA 1.959 55.908 54.000 -0.085 0.000 0.842 254 D CB -0.291 40.434 40.800 -0.126 0.000 0.948 254 D HN 0.613 nan 8.370 nan 0.000 0.472 255 T N -2.395 112.050 114.554 -0.182 0.000 3.105 255 T HA 0.547 4.856 4.350 -0.068 0.000 0.253 255 T C 0.740 175.485 174.700 0.074 0.000 1.047 255 T CA -0.251 61.773 62.100 -0.126 0.000 0.944 255 T CB 0.279 68.951 68.868 -0.327 0.000 1.016 255 T HN 0.062 nan 8.240 nan 0.000 0.544 256 A N 1.772 124.638 122.820 0.076 0.000 2.386 256 A HA 0.414 4.694 4.320 -0.068 0.000 0.246 256 A C 0.221 177.878 177.584 0.122 0.000 1.089 256 A CA -0.563 51.561 52.037 0.145 0.000 0.790 256 A CB -0.275 18.786 19.000 0.103 0.000 1.042 256 A HN 0.599 nan 8.150 nan 0.000 0.497 257 N N 0.497 119.240 118.700 0.073 0.000 2.475 257 N HA 0.256 4.955 4.740 -0.068 0.000 0.267 257 N C -0.677 174.827 175.510 -0.010 0.000 1.169 257 N CA 0.271 53.290 53.050 -0.052 0.000 0.947 257 N CB 0.544 38.947 38.487 -0.139 0.000 1.061 257 N HN 0.496 nan 8.380 nan 0.000 0.466 258 K N 1.234 121.623 120.400 -0.019 0.000 2.206 258 K HA 0.401 4.680 4.320 -0.068 0.000 0.264 258 K C 0.661 177.246 176.600 -0.025 0.000 0.967 258 K CA -0.800 55.482 56.287 -0.009 0.000 0.844 258 K CB 1.854 34.354 32.500 -0.000 0.000 1.099 258 K HN 0.709 nan 8.250 nan 0.000 0.441 259 G N 2.424 111.207 108.800 -0.029 0.000 2.159 259 G HA2 -0.249 3.670 3.960 -0.068 0.000 0.256 259 G HA3 -0.249 3.670 3.960 -0.068 0.000 0.256 259 G C 0.314 175.184 174.900 -0.049 0.000 0.977 259 G CA 0.356 45.434 45.100 -0.037 0.000 0.652 259 G HN 0.707 nan 8.290 nan 0.000 0.531 260 D N -0.046 120.321 120.400 -0.056 0.000 2.277 260 D HA 0.127 4.726 4.640 -0.068 0.000 0.208 260 D C 1.713 177.969 176.300 -0.074 0.000 0.962 260 D CA 0.429 54.394 54.000 -0.059 0.000 0.865 260 D CB 0.108 40.874 40.800 -0.056 0.000 0.939 260 D HN 0.535 nan 8.370 nan 0.000 0.510 261 L N 0.779 121.935 121.223 -0.111 0.000 2.395 261 L HA 0.234 4.533 4.340 -0.068 0.000 0.269 261 L C 0.882 177.667 176.870 -0.142 0.000 1.133 261 L CA -0.463 54.281 54.840 -0.160 0.000 0.812 261 L CB 1.302 43.179 42.059 -0.303 0.000 1.125 261 L HN -0.096 nan 8.230 nan 0.000 0.452 262 S N 0.591 116.212 115.700 -0.131 0.000 2.704 262 S HA 0.378 4.807 4.470 -0.068 0.000 0.305 262 S C 0.255 174.778 174.600 -0.129 0.000 1.107 262 S CA -0.663 57.472 58.200 -0.107 0.000 0.993 262 S CB 1.521 64.675 63.200 -0.076 0.000 1.110 262 S HN 0.721 nan 8.310 nan 0.000 0.534 263 N N -0.444 118.193 118.700 -0.104 0.000 2.735 263 N HA -0.121 4.578 4.740 -0.068 0.000 0.248 263 N C -1.018 174.412 175.510 -0.135 0.000 1.083 263 N CA 0.489 53.475 53.050 -0.107 0.000 0.703 263 N CB -1.454 36.976 38.487 -0.095 0.000 1.005 263 N HN 0.646 nan 8.380 nan 0.000 0.550 264 I N 1.143 121.631 120.570 -0.137 0.000 2.304 264 I HA 0.333 4.462 4.170 -0.068 0.000 0.291 264 I C -1.522 174.540 176.117 -0.091 0.000 1.018 264 I CA -1.738 59.483 61.300 -0.132 0.000 1.260 264 I CB 0.576 38.484 38.000 -0.154 0.000 1.390 264 I HN 0.009 nan 8.210 nan 0.000 0.475 265 P HA 0.122 nan 4.420 nan 0.000 0.271 265 P C -0.272 177.038 177.300 0.017 0.000 1.218 265 P CA -0.353 62.681 63.100 -0.109 0.000 0.780 265 P CB 0.405 31.907 31.700 -0.331 0.000 0.901 266 F N 1.846 121.768 119.950 -0.048 0.000 2.623 266 F HA 0.267 4.753 4.527 -0.067 0.000 0.383 266 F C 1.610 177.423 175.800 0.023 0.000 1.077 266 F CA 2.214 60.208 58.000 -0.010 0.000 1.268 266 F CB -0.126 38.869 39.000 -0.008 0.000 1.053 266 F HN 0.668 nan 8.300 nan 0.000 0.571 267 G N 2.749 111.246 108.800 -0.505 0.000 2.213 267 G HA2 -0.218 3.701 3.960 -0.068 0.000 0.226 267 G HA3 -0.218 3.701 3.960 -0.068 0.000 0.226 267 G C 0.258 175.104 174.900 -0.091 0.000 0.992 267 G CA 0.023 44.970 45.100 -0.255 0.000 0.632 267 G HN 0.838 nan 8.290 nan 0.000 0.511 268 T N 1.762 116.291 114.554 -0.040 0.000 2.829 268 T HA 0.582 4.891 4.350 -0.068 0.000 0.282 268 T C 0.751 175.482 174.700 0.053 0.000 0.990 268 T CA 0.155 62.301 62.100 0.077 0.000 1.028 268 T CB 2.141 71.119 68.868 0.184 0.000 0.951 268 T HN 1.357 nan 8.240 nan 0.000 0.460 269 V N 2.135 122.115 119.914 0.111 0.000 2.763 269 V HA 0.248 4.327 4.120 -0.068 0.000 0.306 269 V C 0.346 176.523 176.094 0.138 0.000 1.059 269 V CA -0.475 61.886 62.300 0.102 0.000 1.138 269 V CB 0.098 31.992 31.823 0.118 0.000 0.940 269 V HN 0.949 nan 8.190 nan 0.000 0.489 270 N N 3.942 122.668 118.700 0.042 0.000 2.955 270 N HA 0.597 5.296 4.740 -0.068 0.000 0.242 270 N C -1.163 174.362 175.510 0.024 0.000 1.123 270 N CA -0.462 52.576 53.050 -0.020 0.000 0.949 270 N CB 0.212 38.664 38.487 -0.058 0.000 1.214 270 N HN 0.787 nan 8.380 nan 0.000 0.504 271 L N 2.630 123.920 121.223 0.112 0.000 2.470 271 L HA 0.502 4.801 4.340 -0.068 0.000 0.268 271 L C -1.408 175.574 176.870 0.186 0.000 0.964 271 L CA -0.957 53.958 54.840 0.125 0.000 0.839 271 L CB 2.028 44.166 42.059 0.132 0.000 1.276 271 L HN 0.277 nan 8.230 nan 0.000 0.403 272 L N 3.162 124.462 121.223 0.128 0.000 2.356 272 L HA 0.780 5.079 4.340 -0.068 0.000 0.277 272 L C 0.234 177.197 176.870 0.155 0.000 0.996 272 L CA -0.164 54.764 54.840 0.146 0.000 0.822 272 L CB 1.711 43.819 42.059 0.082 0.000 1.256 272 L HN 0.690 nan 8.230 nan 0.000 0.413 273 A N 4.209 127.127 122.820 0.162 0.000 2.565 273 A HA 0.290 4.569 4.320 -0.068 0.000 0.237 273 A C -1.187 176.545 177.584 0.247 0.000 1.053 273 A CA 0.590 52.730 52.037 0.173 0.000 0.755 273 A CB -0.381 18.699 19.000 0.134 0.000 0.980 273 A HN 0.784 nan 8.150 nan 0.000 0.506 274 Y N 2.662 123.017 120.300 0.091 0.000 2.441 274 Y HA 0.380 4.889 4.550 -0.068 0.000 0.334 274 Y C 0.315 176.301 175.900 0.143 0.000 1.061 274 Y CA -1.555 56.608 58.100 0.106 0.000 1.032 274 Y CB 1.348 39.860 38.460 0.086 0.000 1.266 274 Y HN 0.713 nan 8.280 nan 0.000 0.441 275 N N 2.534 121.100 118.700 -0.223 0.000 2.412 275 N HA -0.021 4.678 4.740 -0.068 0.000 0.184 275 N C -0.546 174.796 175.510 -0.280 0.000 1.101 275 N CA 0.939 53.910 53.050 -0.132 0.000 0.881 275 N CB -0.484 37.999 38.487 -0.006 0.000 0.969 275 N HN 0.768 nan 8.380 nan 0.000 0.459 276 N N -1.247 116.823 118.700 -1.050 0.000 2.721 276 N HA -0.269 4.430 4.740 -0.068 0.000 0.249 276 N C -1.296 174.135 175.510 -0.132 0.000 1.072 276 N CA 0.591 53.246 53.050 -0.658 0.000 0.710 276 N CB -2.062 36.262 38.487 -0.272 0.000 0.993 276 N HN 0.586 nan 8.380 nan 0.000 0.547 277 Y N 1.921 122.136 120.300 -0.142 0.000 2.377 277 Y HA 0.157 4.666 4.550 -0.068 0.000 0.330 277 Y C 0.483 176.376 175.900 -0.012 0.000 1.108 277 Y CA -0.237 57.865 58.100 0.004 0.000 1.308 277 Y CB 0.557 39.060 38.460 0.071 0.000 1.216 277 Y HN 0.192 nan 8.280 nan 0.000 0.518 278 Q N 5.533 124.916 119.800 -0.694 0.000 2.292 278 Q HA 0.750 5.049 4.340 -0.068 0.000 0.270 278 Q C -1.065 174.421 176.000 -0.856 0.000 1.024 278 Q CA -1.101 54.352 55.803 -0.583 0.000 0.768 278 Q CB 1.821 30.400 28.738 -0.265 0.000 1.250 278 Q HN 0.802 nan 8.270 nan 0.000 0.447 279 A N 0.000 122.413 122.820 -0.679 0.000 2.254 279 A HA 0.000 4.279 4.320 -0.068 0.000 0.244 279 A CA 0.000 51.798 52.037 -0.397 0.000 0.836 279 A CB 0.000 18.932 19.000 -0.113 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486