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 2pwb_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 0.000 177.201 177.584 -0.639 0.000 1.274 1 A CA 0.000 51.668 52.037 -0.615 0.000 0.836 1 A CB 0.000 18.356 19.000 -1.073 0.000 0.831 2 A N 0.721 123.307 122.820 -0.391 0.000 2.408 2 A HA 0.730 5.008 4.320 -0.070 0.000 0.295 2 A C -0.776 176.722 177.584 -0.143 0.000 1.040 2 A CA -0.213 51.653 52.037 -0.286 0.000 0.707 2 A CB 1.394 20.287 19.000 -0.178 0.000 1.235 2 A HN 1.060 nan 8.150 nan 0.000 0.418 3 Q N 2.152 121.920 119.800 -0.053 0.000 2.340 3 Q HA 0.484 4.781 4.340 -0.070 0.000 0.259 3 Q C 0.063 176.035 176.000 -0.047 0.000 0.964 3 Q CA -0.353 55.460 55.803 0.017 0.000 0.900 3 Q CB 0.813 29.628 28.738 0.129 0.000 1.228 3 Q HN 0.849 nan 8.270 nan 0.000 0.449 4 T N 1.336 115.860 114.554 -0.050 0.000 2.882 4 T HA 0.217 4.525 4.350 -0.070 0.000 0.287 4 T C 0.381 175.068 174.700 -0.020 0.000 1.014 4 T CA -0.558 61.514 62.100 -0.046 0.000 1.049 4 T CB 0.524 69.374 68.868 -0.031 0.000 1.001 4 T HN 0.813 nan 8.240 nan 0.000 0.525 5 N N -0.172 118.524 118.700 -0.006 0.000 2.714 5 N HA -0.159 4.539 4.740 -0.070 0.000 0.252 5 N C 0.137 175.654 175.510 0.012 0.000 1.014 5 N CA 0.833 53.890 53.050 0.012 0.000 0.735 5 N CB -1.651 36.844 38.487 0.013 0.000 0.924 5 N HN 1.109 nan 8.380 nan 0.000 0.540 6 A N 0.261 123.088 122.820 0.012 0.000 2.332 6 A HA 0.533 4.810 4.320 -0.070 0.000 0.258 6 A C -1.679 175.921 177.584 0.025 0.000 1.087 6 A CA -0.914 51.124 52.037 0.002 0.000 0.802 6 A CB 0.141 19.153 19.000 0.020 0.000 1.042 6 A HN 0.027 nan 8.150 nan 0.000 0.489 7 P HA -0.102 nan 4.420 nan 0.000 0.264 7 P C 1.042 178.344 177.300 0.002 0.000 1.179 7 P CA -0.007 63.113 63.100 0.033 0.000 0.763 7 P CB 0.236 31.932 31.700 -0.007 0.000 0.806 8 W N 3.111 124.409 121.300 -0.002 0.000 2.342 8 W HA -0.142 4.477 4.660 -0.069 0.000 0.297 8 W C 1.268 177.765 176.519 -0.037 0.000 1.213 8 W CA 1.454 58.782 57.345 -0.028 0.000 1.251 8 W CB -1.954 27.473 29.460 -0.055 0.000 1.136 8 W HN 0.402 nan 8.180 nan 0.000 0.526 9 G N 2.104 110.288 108.800 -1.026 0.000 2.408 9 G HA2 -0.194 3.724 3.960 -0.070 0.000 0.217 9 G HA3 -0.194 3.724 3.960 -0.070 0.000 0.217 9 G C 1.843 176.470 174.900 -0.454 0.000 1.150 9 G CA 1.404 45.836 45.100 -1.113 0.000 0.776 9 G HN 0.299 nan 8.290 nan 0.000 0.542 10 L N 0.632 121.640 121.223 -0.358 0.000 2.027 10 L HA -0.051 4.247 4.340 -0.070 0.000 0.206 10 L C 3.434 180.122 176.870 -0.304 0.000 1.074 10 L CA 1.071 55.571 54.840 -0.567 0.000 0.745 10 L CB -0.629 40.953 42.059 -0.795 0.000 0.898 10 L HN 0.297 nan 8.230 nan 0.000 0.433 11 A N 0.293 123.069 122.820 -0.073 0.000 1.917 11 A HA -0.284 3.994 4.320 -0.070 0.000 0.219 11 A C 2.363 180.043 177.584 0.160 0.000 1.182 11 A CA 2.096 54.201 52.037 0.113 0.000 0.633 11 A CB -0.541 18.535 19.000 0.127 0.000 0.819 11 A HN 0.282 nan 8.150 nan 0.000 0.448 12 R N 0.691 121.256 120.500 0.109 0.000 2.081 12 R HA -0.093 4.205 4.340 -0.070 0.000 0.235 12 R C 1.857 178.250 176.300 0.154 0.000 1.131 12 R CA 1.876 58.068 56.100 0.152 0.000 0.960 12 R CB -0.866 29.545 30.300 0.185 0.000 0.856 12 R HN 0.738 nan 8.270 nan 0.000 0.436 13 I N -1.213 119.416 120.570 0.098 0.000 3.176 13 I HA 0.037 4.165 4.170 -0.070 0.000 0.275 13 I C 0.860 177.190 176.117 0.355 0.000 1.298 13 I CA 1.244 62.653 61.300 0.181 0.000 1.445 13 I CB -0.097 37.943 38.000 0.066 0.000 1.075 13 I HN 0.108 nan 8.210 nan 0.000 0.482 14 S N -0.993 114.946 115.700 0.399 0.000 2.602 14 S HA 0.337 4.765 4.470 -0.070 0.000 0.240 14 S C 0.407 175.357 174.600 0.582 0.000 0.992 14 S CA -0.441 58.067 58.200 0.513 0.000 0.971 14 S CB -0.093 63.439 63.200 0.553 0.000 0.855 14 S HN 0.398 nan 8.310 nan 0.000 0.481 15 S N 0.841 116.817 115.700 0.461 0.000 2.569 15 S HA 0.537 4.965 4.470 -0.070 0.000 0.280 15 S C 0.802 175.363 174.600 -0.066 0.000 1.111 15 S CA -0.030 58.328 58.200 0.263 0.000 0.887 15 S CB 1.640 64.968 63.200 0.214 0.000 1.095 15 S HN 0.415 nan 8.310 nan 0.000 0.476 16 T N -0.072 114.381 114.554 -0.168 0.000 3.100 16 T HA 0.260 4.568 4.350 -0.070 0.000 0.253 16 T C 0.582 175.199 174.700 -0.138 0.000 1.118 16 T CA 0.409 62.320 62.100 -0.314 0.000 1.058 16 T CB -0.431 68.291 68.868 -0.242 0.000 0.953 16 T HN 0.688 nan 8.240 nan 0.000 0.515 17 S N 1.042 116.715 115.700 -0.046 0.000 2.570 17 S HA 0.741 5.168 4.470 -0.070 0.000 0.286 17 S C -3.265 171.348 174.600 0.021 0.000 1.099 17 S CA -1.717 56.474 58.200 -0.014 0.000 0.913 17 S CB 2.296 65.496 63.200 -0.000 0.000 1.085 17 S HN 0.057 nan 8.310 nan 0.000 0.480 18 P HA 0.486 nan 4.420 nan 0.000 0.276 18 P C 0.920 178.222 177.300 0.003 0.000 1.261 18 P CA 0.549 63.654 63.100 0.009 0.000 0.800 18 P CB 0.292 31.967 31.700 -0.042 0.000 1.066 19 G N -1.057 107.732 108.800 -0.018 0.000 2.175 19 G HA2 -0.195 3.722 3.960 -0.070 0.000 0.244 19 G HA3 -0.195 3.722 3.960 -0.070 0.000 0.244 19 G C 0.357 175.278 174.900 0.036 0.000 0.982 19 G CA 0.427 45.517 45.100 -0.017 0.000 0.641 19 G HN 0.934 nan 8.290 nan 0.000 0.527 20 T N -1.480 113.121 114.554 0.079 0.000 2.847 20 T HA 0.667 4.975 4.350 -0.070 0.000 0.279 20 T C 1.252 176.015 174.700 0.105 0.000 0.984 20 T CA 0.795 62.959 62.100 0.107 0.000 0.988 20 T CB 1.749 70.713 68.868 0.160 0.000 1.040 20 T HN 1.227 nan 8.240 nan 0.000 0.528 21 S N -1.415 114.338 115.700 0.088 0.000 2.733 21 S HA 0.266 4.694 4.470 -0.070 0.000 0.247 21 S C 0.217 174.832 174.600 0.026 0.000 1.043 21 S CA -0.584 57.657 58.200 0.067 0.000 1.066 21 S CB 0.002 63.234 63.200 0.053 0.000 1.045 21 S HN 0.748 nan 8.310 nan 0.000 0.586 22 T N 2.913 117.456 114.554 -0.017 0.000 2.794 22 T HA 0.426 4.734 4.350 -0.070 0.000 0.280 22 T C -1.571 173.002 174.700 -0.211 0.000 0.987 22 T CA -0.275 61.706 62.100 -0.199 0.000 0.993 22 T CB 0.892 69.495 68.868 -0.442 0.000 0.939 22 T HN 0.311 nan 8.240 nan 0.000 0.449 23 Y N 4.212 124.340 120.300 -0.286 0.000 2.404 23 Y HA 0.443 4.950 4.550 -0.071 0.000 0.344 23 Y C -1.393 174.399 175.900 -0.179 0.000 0.970 23 Y CA -2.181 55.828 58.100 -0.152 0.000 1.180 23 Y CB -0.138 38.272 38.460 -0.083 0.000 1.138 23 Y HN 0.549 nan 8.280 nan 0.000 0.510 24 Y N 7.404 127.680 120.300 -0.040 0.000 2.320 24 Y HA 0.475 4.982 4.550 -0.071 0.000 0.334 24 Y C -0.735 174.716 175.900 -0.750 0.000 1.055 24 Y CA -0.593 57.304 58.100 -0.339 0.000 1.143 24 Y CB 0.775 39.234 38.460 -0.002 0.000 1.193 24 Y HN 0.547 nan 8.280 nan 0.000 0.477 25 Y N -0.963 118.654 120.300 -1.139 0.000 2.624 25 Y HA 0.371 4.880 4.550 -0.070 0.000 0.334 25 Y C -1.304 174.113 175.900 -0.805 0.000 1.155 25 Y CA -1.909 55.574 58.100 -1.030 0.000 1.046 25 Y CB 0.959 38.845 38.460 -0.956 0.000 1.316 25 Y HN 0.557 nan 8.280 nan 0.000 0.457 26 D N 1.564 121.929 120.400 -0.058 0.000 2.389 26 D HA 0.041 4.639 4.640 -0.070 0.000 0.247 26 D C 0.256 176.617 176.300 0.102 0.000 1.128 26 D CA 0.243 54.308 54.000 0.108 0.000 0.884 26 D CB 1.347 42.287 40.800 0.234 0.000 1.194 26 D HN 0.840 nan 8.370 nan 0.000 0.441 27 E N 1.064 121.247 120.200 -0.028 0.000 2.219 27 E HA -0.212 4.096 4.350 -0.070 0.000 0.198 27 E C 2.033 178.688 176.600 0.091 0.000 0.998 27 E CA 1.276 57.681 56.400 0.008 0.000 0.818 27 E CB -0.042 29.642 29.700 -0.027 0.000 0.741 27 E HN 0.551 nan 8.360 nan 0.000 0.477 28 S N 0.396 116.134 115.700 0.064 0.000 2.387 28 S HA -0.179 4.249 4.470 -0.070 0.000 0.230 28 S C 1.659 176.305 174.600 0.077 0.000 1.035 28 S CA 0.752 58.972 58.200 0.033 0.000 1.014 28 S CB -0.553 62.624 63.200 -0.038 0.000 0.836 28 S HN 0.455 nan 8.310 nan 0.000 0.466 29 A N 0.562 123.491 122.820 0.182 0.000 2.783 29 A HA 0.103 4.381 4.320 -0.070 0.000 0.292 29 A C 1.653 179.333 177.584 0.160 0.000 1.495 29 A CA 1.132 53.322 52.037 0.255 0.000 0.787 29 A CB -2.337 16.786 19.000 0.204 0.000 1.017 29 A HN 2.346 nan 8.150 nan 0.000 0.516 30 G N -2.164 106.703 108.800 0.112 0.000 2.148 30 G HA2 -0.307 3.611 3.960 -0.070 0.000 0.254 30 G HA3 -0.307 3.611 3.960 -0.070 0.000 0.254 30 G C 0.100 175.011 174.900 0.018 0.000 0.981 30 G CA 1.203 46.341 45.100 0.063 0.000 0.670 30 G HN 1.793 nan 8.290 nan 0.000 0.528 31 Q N -0.323 119.485 119.800 0.013 0.000 2.330 31 Q HA 0.391 4.689 4.340 -0.070 0.000 0.279 31 Q C 1.630 177.624 176.000 -0.010 0.000 1.024 31 Q CA 1.491 57.293 55.803 -0.002 0.000 0.900 31 Q CB 0.024 28.764 28.738 0.003 0.000 1.221 31 Q HN 1.583 nan 8.270 nan 0.000 0.396 32 G N 2.183 110.976 108.800 -0.012 0.000 2.217 32 G HA2 -0.305 3.613 3.960 -0.070 0.000 0.246 32 G HA3 -0.305 3.613 3.960 -0.070 0.000 0.246 32 G C 0.049 174.949 174.900 0.000 0.000 0.990 32 G CA 0.338 45.434 45.100 -0.006 0.000 0.627 32 G HN 0.920 nan 8.290 nan 0.000 0.522 33 S N -1.059 114.638 115.700 -0.005 0.000 2.713 33 S HA 0.764 5.192 4.470 -0.070 0.000 0.283 33 S C -0.009 174.581 174.600 -0.015 0.000 1.161 33 S CA -0.102 58.102 58.200 0.007 0.000 0.999 33 S CB 2.487 65.695 63.200 0.013 0.000 1.039 33 S HN 0.977 nan 8.310 nan 0.000 0.548 34 c N 1.311 119.921 118.600 0.017 0.000 2.547 34 c HA 0.770 5.298 4.570 -0.070 0.000 0.313 34 c C -0.643 173.458 174.090 0.018 0.000 1.191 34 c CA -0.630 55.679 56.329 -0.035 0.000 1.474 34 c CB 1.051 43.644 42.510 0.139 0.000 2.081 34 c HN 0.771 nan 8.230 nan 0.000 0.476 35 V N 2.742 122.599 119.914 -0.096 0.000 2.531 35 V HA 0.385 4.463 4.120 -0.070 0.000 0.301 35 V C -1.167 174.932 176.094 0.008 0.000 1.034 35 V CA -0.584 61.731 62.300 0.026 0.000 0.865 35 V CB 1.277 33.093 31.823 -0.010 0.000 0.995 35 V HN 0.786 nan 8.190 nan 0.000 0.424 36 Y N 3.017 123.395 120.300 0.131 0.000 2.327 36 Y HA 0.505 5.035 4.550 -0.033 0.000 0.336 36 Y C 0.271 176.228 175.900 0.095 0.000 1.035 36 Y CA -0.395 57.808 58.100 0.172 0.000 1.165 36 Y CB 1.735 40.305 38.460 0.184 0.000 1.181 36 Y HN 0.382 nan 8.280 nan 0.000 0.494 37 V N 6.395 126.420 119.914 0.186 0.000 2.328 37 V HA 0.299 4.377 4.120 -0.070 0.000 0.278 37 V C -0.101 176.084 176.094 0.151 0.000 1.021 37 V CA -0.758 61.612 62.300 0.118 0.000 0.838 37 V CB 0.759 32.597 31.823 0.025 0.000 0.999 37 V HN 0.578 nan 8.190 nan 0.000 0.447 38 I N 5.377 126.040 120.570 0.155 0.000 2.307 38 I HA 0.485 4.613 4.170 -0.070 0.000 0.287 38 I C 0.160 176.356 176.117 0.131 0.000 1.054 38 I CA 0.439 61.831 61.300 0.155 0.000 1.218 38 I CB 0.601 38.687 38.000 0.142 0.000 1.398 38 I HN 0.681 nan 8.210 nan 0.000 0.475 39 D N 2.422 122.898 120.400 0.127 0.000 4.359 39 D HA 0.046 4.644 4.640 -0.070 0.000 0.344 39 D C 0.742 177.099 176.300 0.095 0.000 1.642 39 D CA 0.089 54.166 54.000 0.128 0.000 0.981 39 D CB 1.002 41.894 40.800 0.153 0.000 1.479 39 D HN 0.355 nan 8.370 nan 0.000 0.647 40 T N -0.728 113.870 114.554 0.074 0.000 3.129 40 T HA 0.512 4.820 4.350 -0.070 0.000 0.251 40 T C 1.013 175.710 174.700 -0.005 0.000 1.117 40 T CA 1.030 63.131 62.100 0.003 0.000 1.034 40 T CB 0.024 68.871 68.868 -0.036 0.000 0.968 40 T HN 0.849 nan 8.240 nan 0.000 0.526 41 G N 0.759 109.572 108.800 0.020 0.000 2.498 41 G HA2 0.130 4.048 3.960 -0.070 0.000 0.651 41 G HA3 0.130 4.048 3.960 -0.070 0.000 0.651 41 G C -1.357 173.524 174.900 -0.032 0.000 1.284 41 G CA -0.686 44.415 45.100 0.002 0.000 0.950 41 G HN 0.546 nan 8.290 nan 0.000 0.511 42 I N -0.016 120.523 120.570 -0.053 0.000 2.607 42 I HA 0.336 4.464 4.170 -0.070 0.000 0.290 42 I C 0.090 176.180 176.117 -0.044 0.000 1.129 42 I CA -0.622 60.624 61.300 -0.091 0.000 1.042 42 I CB 2.311 40.172 38.000 -0.231 0.000 1.242 42 I HN 0.694 nan 8.210 nan 0.000 0.421 43 E N 4.965 125.188 120.200 0.038 0.000 1.791 43 E HA 0.225 4.532 4.350 -0.070 0.000 0.263 43 E C 0.931 177.638 176.600 0.178 0.000 1.213 43 E CA -0.053 56.408 56.400 0.102 0.000 0.991 43 E CB 0.809 30.595 29.700 0.143 0.000 1.068 43 E HN 0.793 nan 8.360 nan 0.000 0.417 44 A N 3.091 125.947 122.820 0.060 0.000 2.070 44 A HA -0.155 4.123 4.320 -0.070 0.000 0.220 44 A C 2.058 179.745 177.584 0.172 0.000 1.159 44 A CA 1.425 53.486 52.037 0.040 0.000 0.656 44 A CB -0.234 18.749 19.000 -0.029 0.000 0.800 44 A HN 0.621 nan 8.150 nan 0.000 0.453 45 S N -1.096 114.698 115.700 0.157 0.000 2.562 45 S HA -0.031 4.396 4.470 -0.070 0.000 0.221 45 S C 0.809 175.512 174.600 0.171 0.000 0.975 45 S CA -0.223 58.057 58.200 0.134 0.000 0.918 45 S CB -0.621 62.620 63.200 0.069 0.000 0.772 45 S HN 0.594 nan 8.310 nan 0.000 0.531 46 H N 3.785 122.962 119.070 0.178 0.000 3.070 46 H HA 0.127 4.640 4.556 -0.070 0.000 0.313 46 H C -1.774 173.571 175.328 0.027 0.000 0.997 46 H CA -1.079 55.020 56.048 0.085 0.000 1.438 46 H CB 1.126 30.910 29.762 0.037 0.000 1.455 46 H HN 0.107 nan 8.280 nan 0.000 0.575 47 P HA -0.138 nan 4.420 nan 0.000 0.218 47 P C 1.159 178.515 177.300 0.094 0.000 1.146 47 P CA 0.984 64.140 63.100 0.094 0.000 0.813 47 P CB 0.380 32.095 31.700 0.025 0.000 0.778 48 E N -1.693 118.585 120.200 0.131 0.000 2.338 48 E HA -0.080 4.227 4.350 -0.070 0.000 0.197 48 E C 1.227 177.636 176.600 -0.319 0.000 1.007 48 E CA 0.810 57.100 56.400 -0.183 0.000 0.849 48 E CB -0.365 29.099 29.700 -0.393 0.000 0.774 48 E HN 0.365 nan 8.360 nan 0.000 0.506 49 F N 0.608 120.581 119.950 0.038 0.000 2.754 49 F HA 0.101 4.588 4.527 -0.066 0.000 0.297 49 F C 0.798 176.589 175.800 -0.015 0.000 1.122 49 F CA 0.119 58.109 58.000 -0.016 0.000 1.400 49 F CB 0.033 39.020 39.000 -0.022 0.000 1.117 49 F HN -0.083 nan 8.300 nan 0.000 0.587 50 E N -0.411 119.870 120.200 0.136 0.000 2.586 50 E HA -0.271 4.036 4.350 -0.070 0.000 0.259 50 E C 1.452 178.097 176.600 0.074 0.000 1.107 50 E CA 0.294 56.741 56.400 0.078 0.000 0.754 50 E CB -1.848 27.878 29.700 0.043 0.000 1.335 50 E HN 0.593 nan 8.360 nan 0.000 0.411 51 G N -0.075 108.785 108.800 0.099 0.000 2.162 51 G HA2 -0.411 3.507 3.960 -0.070 0.000 0.260 51 G HA3 -0.411 3.507 3.960 -0.070 0.000 0.260 51 G C 0.673 175.588 174.900 0.024 0.000 0.976 51 G CA 0.641 45.776 45.100 0.058 0.000 0.655 51 G HN 0.395 nan 8.290 nan 0.000 0.533 52 R N 0.089 120.605 120.500 0.028 0.000 2.317 52 R HA 0.522 4.820 4.340 -0.070 0.000 0.208 52 R C 1.160 177.360 176.300 -0.165 0.000 0.914 52 R CA 0.710 56.777 56.100 -0.054 0.000 1.060 52 R CB 0.434 30.713 30.300 -0.035 0.000 1.015 52 R HN 0.555 nan 8.270 nan 0.000 0.498 53 A N 1.660 124.384 122.820 -0.160 0.000 2.337 53 A HA 0.470 4.748 4.320 -0.070 0.000 0.329 53 A C -0.723 176.755 177.584 -0.177 0.000 1.146 53 A CA -0.611 51.238 52.037 -0.314 0.000 0.800 53 A CB 1.030 19.655 19.000 -0.625 0.000 1.220 53 A HN 0.195 nan 8.150 nan 0.000 0.472 54 Q N 1.518 121.236 119.800 -0.137 0.000 2.391 54 Q HA 0.600 4.897 4.340 -0.070 0.000 0.279 54 Q C -1.554 174.469 176.000 0.039 0.000 1.028 54 Q CA -1.034 54.762 55.803 -0.011 0.000 0.836 54 Q CB 1.223 30.001 28.738 0.067 0.000 1.414 54 Q HN 0.504 nan 8.270 nan 0.000 0.397 55 M N 2.601 122.216 119.600 0.025 0.000 2.185 55 M HA 0.168 4.606 4.480 -0.070 0.000 0.357 55 M C 0.643 176.974 176.300 0.052 0.000 1.260 55 M CA -0.259 55.059 55.300 0.031 0.000 1.124 55 M CB 1.250 33.851 32.600 0.002 0.000 1.600 55 M HN 0.807 nan 8.290 nan 0.000 0.467 56 V N 0.216 120.170 119.914 0.068 0.000 3.612 56 V HA 0.423 4.501 4.120 -0.070 0.000 0.268 56 V C 0.120 176.187 176.094 -0.044 0.000 1.365 56 V CA 0.226 62.565 62.300 0.065 0.000 1.044 56 V CB 0.263 32.168 31.823 0.137 0.000 0.820 56 V HN 0.810 nan 8.190 nan 0.000 0.444 57 K N 0.213 120.515 120.400 -0.162 0.000 2.569 57 K HA 0.626 4.903 4.320 -0.070 0.000 0.259 57 K C -1.070 175.327 176.600 -0.338 0.000 0.932 57 K CA 0.386 56.404 56.287 -0.448 0.000 0.833 57 K CB 2.030 33.895 32.500 -1.059 0.000 1.340 57 K HN 0.240 nan 8.250 nan 0.000 0.429 58 T N 2.654 116.972 114.554 -0.393 0.000 2.893 58 T HA 0.496 4.804 4.350 -0.070 0.000 0.291 58 T C -0.731 173.674 174.700 -0.490 0.000 1.028 58 T CA -0.286 61.666 62.100 -0.247 0.000 0.995 58 T CB 0.539 69.368 68.868 -0.065 0.000 1.051 58 T HN 0.502 nan 8.240 nan 0.000 0.470 59 Y N 1.986 122.175 120.300 -0.186 0.000 2.555 59 Y HA 0.414 4.912 4.550 -0.087 0.000 0.259 59 Y C -0.280 175.121 175.900 -0.831 0.000 1.179 59 Y CA -0.486 57.332 58.100 -0.470 0.000 1.230 59 Y CB 0.312 38.464 38.460 -0.514 0.000 1.146 59 Y HN 0.554 nan 8.280 nan 0.000 0.526 60 Y N -3.584 116.648 120.300 -0.115 0.000 2.833 60 Y HA 0.216 4.725 4.550 -0.069 0.000 0.319 60 Y C 0.656 176.400 175.900 -0.259 0.000 1.254 60 Y CA -1.730 56.223 58.100 -0.246 0.000 1.138 60 Y CB 0.058 38.457 38.460 -0.101 0.000 1.352 60 Y HN -0.161 nan 8.280 nan 0.000 0.546 61 Y N -0.702 119.696 120.300 0.163 0.000 2.274 61 Y HA -0.062 4.449 4.550 -0.066 0.000 0.290 61 Y C 1.370 177.295 175.900 0.043 0.000 1.145 61 Y CA 1.280 59.420 58.100 0.067 0.000 1.203 61 Y CB -0.172 38.323 38.460 0.059 0.000 0.984 61 Y HN 0.285 nan 8.280 nan 0.000 0.533 62 S N -1.127 114.696 115.700 0.205 0.000 2.632 62 S HA 0.392 4.820 4.470 -0.070 0.000 0.289 62 S C 0.743 175.388 174.600 0.076 0.000 1.115 62 S CA -0.266 58.000 58.200 0.111 0.000 0.889 62 S CB 1.275 64.534 63.200 0.097 0.000 1.116 62 S HN 0.153 nan 8.310 nan 0.000 0.486 63 S N 1.374 117.096 115.700 0.036 0.000 2.556 63 S HA 0.230 4.657 4.470 -0.070 0.000 0.216 63 S C 0.637 175.246 174.600 0.016 0.000 0.970 63 S CA -0.367 57.844 58.200 0.018 0.000 0.912 63 S CB -0.217 62.978 63.200 -0.007 0.000 0.790 63 S HN 0.695 nan 8.310 nan 0.000 0.504 64 R N 1.871 122.381 120.500 0.018 0.000 2.543 64 R HA 0.112 4.410 4.340 -0.070 0.000 0.277 64 R C -0.985 175.306 176.300 -0.015 0.000 1.074 64 R CA -0.180 55.922 56.100 0.003 0.000 1.076 64 R CB 0.215 30.519 30.300 0.007 0.000 0.993 64 R HN 0.097 nan 8.270 nan 0.000 0.459 65 D N 3.047 123.426 120.400 -0.035 0.000 2.374 65 D HA 0.120 4.718 4.640 -0.070 0.000 0.240 65 D C 0.528 176.774 176.300 -0.090 0.000 1.229 65 D CA 0.023 53.981 54.000 -0.071 0.000 0.895 65 D CB 1.048 41.792 40.800 -0.092 0.000 1.046 65 D HN 0.704 nan 8.370 nan 0.000 0.498 66 G N 3.616 112.367 108.800 -0.082 0.000 3.141 66 G HA2 -0.138 3.780 3.960 -0.070 0.000 0.218 66 G HA3 -0.138 3.780 3.960 -0.070 0.000 0.218 66 G C 1.100 175.945 174.900 -0.092 0.000 1.170 66 G CA -0.260 44.797 45.100 -0.071 0.000 0.769 66 G HN 0.507 nan 8.290 nan 0.000 0.546 67 N N -0.004 118.609 118.700 -0.144 0.000 2.591 67 N HA 0.150 4.848 4.740 -0.070 0.000 0.200 67 N C 1.748 177.042 175.510 -0.360 0.000 1.040 67 N CA 1.600 54.562 53.050 -0.145 0.000 0.911 67 N CB 0.568 38.992 38.487 -0.106 0.000 1.259 67 N HN 0.288 nan 8.380 nan 0.000 0.438 68 G N 0.435 108.872 108.800 -0.604 0.000 2.391 68 G HA2 -0.241 3.677 3.960 -0.070 0.000 0.204 68 G HA3 -0.241 3.677 3.960 -0.070 0.000 0.204 68 G C 0.946 175.257 174.900 -0.982 0.000 1.012 68 G CA 0.450 44.669 45.100 -1.469 0.000 0.651 68 G HN 0.541 nan 8.290 nan 0.000 0.494 69 H N 1.484 120.269 119.070 -0.475 0.000 2.319 69 H HA -0.095 4.418 4.556 -0.072 0.000 0.299 69 H C 2.706 178.012 175.328 -0.036 0.000 1.092 69 H CA 2.792 58.781 56.048 -0.097 0.000 1.302 69 H CB -0.556 29.192 29.762 -0.024 0.000 1.373 69 H HN 0.463 nan 8.280 nan 0.000 0.497 70 G N -0.741 108.079 108.800 0.033 0.000 2.408 70 G HA2 -0.219 3.699 3.960 -0.070 0.000 0.217 70 G HA3 -0.219 3.699 3.960 -0.070 0.000 0.217 70 G C 1.800 176.683 174.900 -0.028 0.000 1.150 70 G CA 1.112 46.220 45.100 0.014 0.000 0.776 70 G HN 0.404 nan 8.290 nan 0.000 0.542 71 T N -0.331 114.185 114.554 -0.062 0.000 2.788 71 T HA -0.101 4.207 4.350 -0.070 0.000 0.268 71 T C 2.003 176.752 174.700 0.082 0.000 1.044 71 T CA 1.150 63.263 62.100 0.022 0.000 1.139 71 T CB -0.353 68.494 68.868 -0.034 0.000 0.867 71 T HN 0.385 nan 8.240 nan 0.000 0.454 72 H N 0.291 119.334 119.070 -0.046 0.000 2.293 72 H HA -0.097 4.416 4.556 -0.071 0.000 0.300 72 H C 2.402 177.703 175.328 -0.045 0.000 1.082 72 H CA 1.727 57.788 56.048 0.023 0.000 1.308 72 H CB -0.452 29.401 29.762 0.153 0.000 1.375 72 H HN 0.349 nan 8.280 nan 0.000 0.495 73 C N 0.953 120.271 119.300 0.030 0.000 2.413 73 C HA -0.103 4.315 4.460 -0.070 0.000 0.276 73 C C 3.235 178.202 174.990 -0.037 0.000 1.236 73 C CA 1.003 60.001 59.018 -0.033 0.000 1.735 73 C CB -1.283 26.414 27.740 -0.072 0.000 2.031 73 C HN 0.695 nan 8.230 nan 0.000 0.474 74 A N 0.878 123.695 122.820 -0.004 0.000 1.908 74 A HA 0.015 4.293 4.320 -0.070 0.000 0.218 74 A C 2.414 180.089 177.584 0.151 0.000 1.181 74 A CA 2.166 54.207 52.037 0.007 0.000 0.627 74 A CB -1.266 17.656 19.000 -0.129 0.000 0.818 74 A HN 0.572 nan 8.150 nan 0.000 0.445 75 G N -1.337 107.565 108.800 0.171 0.000 2.422 75 G HA2 -0.155 3.763 3.960 -0.070 0.000 0.218 75 G HA3 -0.155 3.763 3.960 -0.070 0.000 0.218 75 G C 1.538 176.383 174.900 -0.092 0.000 1.146 75 G CA 1.620 46.740 45.100 0.032 0.000 0.769 75 G HN 0.438 nan 8.290 nan 0.000 0.547 76 T N 0.594 115.036 114.554 -0.187 0.000 2.904 76 T HA -0.046 4.262 4.350 -0.070 0.000 0.267 76 T C 2.568 177.108 174.700 -0.267 0.000 1.059 76 T CA 0.991 62.908 62.100 -0.304 0.000 1.137 76 T CB -0.078 68.555 68.868 -0.393 0.000 0.879 76 T HN 0.080 nan 8.240 nan 0.000 0.467 77 V N 0.621 120.447 119.914 -0.147 0.000 2.270 77 V HA 0.050 4.128 4.120 -0.070 0.000 0.245 77 V C 2.242 178.289 176.094 -0.079 0.000 1.043 77 V CA 1.967 64.205 62.300 -0.103 0.000 1.014 77 V CB -0.547 31.242 31.823 -0.057 0.000 0.645 77 V HN 0.600 nan 8.190 nan 0.000 0.447 78 G N -0.664 108.125 108.800 -0.018 0.000 4.750 78 G HA2 0.197 4.115 3.960 -0.070 0.000 0.266 78 G HA3 0.197 4.115 3.960 -0.070 0.000 0.266 78 G C 0.221 175.163 174.900 0.069 0.000 1.000 78 G CA 0.578 45.684 45.100 0.010 0.000 0.776 78 G HN 0.531 nan 8.290 nan 0.000 0.357 79 S N -0.475 115.243 115.700 0.030 0.000 2.614 79 S HA 0.353 4.781 4.470 -0.070 0.000 0.265 79 S C 1.440 175.954 174.600 -0.144 0.000 1.303 79 S CA -0.280 57.853 58.200 -0.111 0.000 1.000 79 S CB 2.232 65.252 63.200 -0.299 0.000 0.935 79 S HN 0.293 nan 8.310 nan 0.000 0.551 80 R N 0.494 120.893 120.500 -0.168 0.000 2.082 80 R HA -0.116 4.182 4.340 -0.070 0.000 0.234 80 R C 1.846 177.988 176.300 -0.262 0.000 1.136 80 R CA 2.214 58.213 56.100 -0.167 0.000 0.935 80 R CB -1.110 29.110 30.300 -0.133 0.000 0.842 80 R HN 0.844 nan 8.270 nan 0.000 0.430 81 T N -0.664 113.626 114.554 -0.440 0.000 2.937 81 T HA -0.031 4.276 4.350 -0.070 0.000 0.260 81 T C 0.679 174.902 174.700 -0.794 0.000 1.051 81 T CA 0.993 62.664 62.100 -0.715 0.000 1.141 81 T CB -0.040 68.131 68.868 -1.163 0.000 0.879 81 T HN 0.343 nan 8.240 nan 0.000 0.459 82 Y N 0.872 121.046 120.300 -0.210 0.000 2.467 82 Y HA 0.529 5.037 4.550 -0.071 0.000 0.250 82 Y C 1.325 177.045 175.900 -0.299 0.000 1.155 82 Y CA -1.246 56.704 58.100 -0.250 0.000 1.249 82 Y CB 0.193 38.486 38.460 -0.279 0.000 1.146 82 Y HN 0.114 nan 8.280 nan 0.000 0.524 83 G N -0.488 108.197 108.800 -0.192 0.000 2.410 83 G HA2 0.422 4.340 3.960 -0.070 0.000 0.330 83 G HA3 0.422 4.340 3.960 -0.070 0.000 0.330 83 G C 0.487 175.231 174.900 -0.259 0.000 1.142 83 G CA -0.384 44.592 45.100 -0.208 0.000 0.902 83 G HN 0.002 nan 8.290 nan 0.000 0.491 84 V N 1.297 121.050 119.914 -0.268 0.000 2.346 84 V HA 0.103 4.181 4.120 -0.070 0.000 0.244 84 V C 1.889 177.916 176.094 -0.111 0.000 1.037 84 V CA 1.984 64.138 62.300 -0.242 0.000 1.029 84 V CB -0.268 31.428 31.823 -0.210 0.000 0.663 84 V HN 0.817 nan 8.190 nan 0.000 0.454 85 A N -0.278 122.500 122.820 -0.070 0.000 2.654 85 A HA 0.402 4.680 4.320 -0.070 0.000 0.345 85 A C 0.889 178.459 177.584 -0.024 0.000 1.368 85 A CA -0.450 51.595 52.037 0.014 0.000 0.895 85 A CB 0.144 19.185 19.000 0.069 0.000 1.143 85 A HN 0.392 nan 8.150 nan 0.000 0.490 86 K N 0.575 120.935 120.400 -0.066 0.000 2.504 86 K HA -0.033 4.245 4.320 -0.070 0.000 0.195 86 K C 0.655 177.245 176.600 -0.017 0.000 1.036 86 K CA 0.989 57.233 56.287 -0.070 0.000 0.984 86 K CB 0.123 32.545 32.500 -0.129 0.000 0.788 86 K HN 0.560 nan 8.250 nan 0.000 0.488 87 K N 0.201 120.605 120.400 0.007 0.000 2.469 87 K HA 0.076 4.354 4.320 -0.070 0.000 0.204 87 K C 0.203 176.794 176.600 -0.015 0.000 1.047 87 K CA -0.108 56.182 56.287 0.006 0.000 1.072 87 K CB 1.234 33.748 32.500 0.024 0.000 0.863 87 K HN -0.069 nan 8.250 nan 0.000 0.530 88 T N 0.975 115.514 114.554 -0.025 0.000 2.766 88 T HA 0.081 4.388 4.350 -0.070 0.000 0.295 88 T C -0.141 174.481 174.700 -0.129 0.000 1.024 88 T CA -0.183 61.881 62.100 -0.061 0.000 1.018 88 T CB 0.679 69.517 68.868 -0.050 0.000 1.002 88 T HN -0.023 nan 8.240 nan 0.000 0.532 89 Q N 2.104 121.775 119.800 -0.215 0.000 2.257 89 Q HA 0.454 4.751 4.340 -0.070 0.000 0.255 89 Q C -0.798 174.843 176.000 -0.598 0.000 0.920 89 Q CA -0.328 55.235 55.803 -0.399 0.000 0.927 89 Q CB 1.691 30.152 28.738 -0.460 0.000 1.229 89 Q HN 0.545 nan 8.270 nan 0.000 0.433 90 L N 2.929 123.766 121.223 -0.642 0.000 2.322 90 L HA 0.533 4.831 4.340 -0.070 0.000 0.281 90 L C -0.829 175.593 176.870 -0.747 0.000 1.014 90 L CA -0.572 53.908 54.840 -0.601 0.000 0.815 90 L CB 0.842 42.631 42.059 -0.450 0.000 1.247 90 L HN 0.402 nan 8.230 nan 0.000 0.421 91 F N 0.610 120.363 119.950 -0.327 0.000 2.507 91 F HA 0.634 5.124 4.527 -0.061 0.000 0.325 91 F C 0.717 176.423 175.800 -0.157 0.000 1.116 91 F CA -0.993 56.818 58.000 -0.316 0.000 0.930 91 F CB 1.990 40.603 39.000 -0.645 0.000 1.146 91 F HN 0.367 nan 8.300 nan 0.000 0.447 92 G N 1.704 110.564 108.800 0.101 0.000 2.356 92 G HA2 0.580 4.497 3.960 -0.070 0.000 0.322 92 G HA3 0.580 4.497 3.960 -0.070 0.000 0.322 92 G C -1.587 173.400 174.900 0.145 0.000 1.125 92 G CA -0.642 44.506 45.100 0.080 0.000 0.885 92 G HN 0.466 nan 8.290 nan 0.000 0.467 93 V N 2.337 122.354 119.914 0.172 0.000 2.443 93 V HA 0.341 4.419 4.120 -0.070 0.000 0.293 93 V C 0.088 176.276 176.094 0.157 0.000 1.021 93 V CA -1.004 61.395 62.300 0.166 0.000 0.848 93 V CB 1.612 33.596 31.823 0.269 0.000 0.998 93 V HN 0.785 nan 8.190 nan 0.000 0.424 94 K N 3.857 124.342 120.400 0.143 0.000 2.231 94 K HA 0.356 4.634 4.320 -0.070 0.000 0.275 94 K C 0.636 177.459 176.600 0.371 0.000 1.105 94 K CA -0.214 56.192 56.287 0.198 0.000 0.931 94 K CB 1.002 33.599 32.500 0.160 0.000 1.296 94 K HN 0.674 nan 8.250 nan 0.000 0.446 95 V N 2.279 122.372 119.914 0.299 0.000 3.643 95 V HA 0.282 4.360 4.120 -0.070 0.000 0.280 95 V C 0.190 176.492 176.094 0.346 0.000 1.351 95 V CA -0.221 62.252 62.300 0.288 0.000 1.073 95 V CB -0.270 31.592 31.823 0.066 0.000 0.863 95 V HN 0.438 nan 8.190 nan 0.000 0.436 96 L N 2.445 123.779 121.223 0.184 0.000 2.325 96 L HA 0.589 4.887 4.340 -0.070 0.000 0.278 96 L C -0.059 176.603 176.870 -0.346 0.000 1.023 96 L CA -0.813 54.018 54.840 -0.014 0.000 0.811 96 L CB 1.665 43.699 42.059 -0.042 0.000 1.249 96 L HN 0.306 nan 8.230 nan 0.000 0.431 97 D N -0.243 119.813 120.400 -0.573 0.000 2.414 97 D HA -0.009 4.589 4.640 -0.070 0.000 0.251 97 D C 0.281 176.370 176.300 -0.352 0.000 1.252 97 D CA -0.393 53.136 54.000 -0.785 0.000 0.999 97 D CB 0.621 41.034 40.800 -0.645 0.000 1.093 97 D HN 0.370 nan 8.370 nan 0.000 0.515 98 D N -1.203 119.044 120.400 -0.256 0.000 2.371 98 D HA -0.060 4.538 4.640 -0.070 0.000 0.221 98 D C 0.519 176.760 176.300 -0.098 0.000 0.986 98 D CA 0.377 54.293 54.000 -0.140 0.000 0.899 98 D CB -0.167 40.578 40.800 -0.091 0.000 0.902 98 D HN 0.304 nan 8.370 nan 0.000 0.530 99 N N -0.151 118.486 118.700 -0.105 0.000 2.336 99 N HA 0.071 4.769 4.740 -0.070 0.000 0.189 99 N C 1.239 176.697 175.510 -0.087 0.000 1.113 99 N CA 0.614 53.621 53.050 -0.071 0.000 0.858 99 N CB 1.032 39.486 38.487 -0.055 0.000 0.970 99 N HN 0.173 nan 8.380 nan 0.000 0.471 100 G N 0.086 108.812 108.800 -0.123 0.000 2.137 100 G HA2 -0.231 3.687 3.960 -0.070 0.000 0.237 100 G HA3 -0.231 3.687 3.960 -0.070 0.000 0.237 100 G C -0.182 174.639 174.900 -0.131 0.000 1.002 100 G CA 0.154 45.164 45.100 -0.150 0.000 0.702 100 G HN 0.299 nan 8.290 nan 0.000 0.515 101 S N -0.860 114.775 115.700 -0.108 0.000 2.578 101 S HA 0.914 5.342 4.470 -0.070 0.000 0.301 101 S C 0.374 174.955 174.600 -0.032 0.000 1.091 101 S CA 0.094 58.253 58.200 -0.069 0.000 1.032 101 S CB 2.107 65.273 63.200 -0.055 0.000 1.064 101 S HN 1.653 nan 8.310 nan 0.000 0.508 102 G N 0.935 109.738 108.800 0.005 0.000 2.703 102 G HA2 0.485 4.403 3.960 -0.070 0.000 0.294 102 G HA3 0.485 4.403 3.960 -0.070 0.000 0.294 102 G C -1.927 172.989 174.900 0.027 0.000 1.451 102 G CA -0.773 44.373 45.100 0.076 0.000 0.869 102 G HN 0.569 nan 8.290 nan 0.000 0.516 103 Q N 0.177 119.998 119.800 0.035 0.000 2.299 103 Q HA 0.245 4.542 4.340 -0.070 0.000 0.246 103 Q C 0.323 176.372 176.000 0.082 0.000 0.935 103 Q CA -0.871 54.928 55.803 -0.007 0.000 0.887 103 Q CB 1.352 30.085 28.738 -0.009 0.000 1.223 103 Q HN 0.567 nan 8.270 nan 0.000 0.439 104 Y N 0.974 121.245 120.300 -0.047 0.000 2.207 104 Y HA -0.264 4.246 4.550 -0.066 0.000 0.287 104 Y C 2.612 178.458 175.900 -0.089 0.000 1.156 104 Y CA 1.589 59.651 58.100 -0.063 0.000 1.182 104 Y CB -0.723 37.703 38.460 -0.057 0.000 0.979 104 Y HN 0.755 nan 8.280 nan 0.000 0.521 105 S N -1.636 114.110 115.700 0.075 0.000 2.382 105 S HA -0.181 4.247 4.470 -0.070 0.000 0.228 105 S C 1.981 176.511 174.600 -0.116 0.000 1.027 105 S CA 1.766 59.951 58.200 -0.024 0.000 0.991 105 S CB -0.972 62.211 63.200 -0.028 0.000 0.823 105 S HN 0.409 nan 8.310 nan 0.000 0.469 106 T N 2.444 116.908 114.554 -0.150 0.000 2.812 106 T HA 0.221 4.529 4.350 -0.070 0.000 0.264 106 T C 1.747 176.222 174.700 -0.375 0.000 1.042 106 T CA 1.208 63.096 62.100 -0.354 0.000 1.140 106 T CB -0.429 68.265 68.868 -0.291 0.000 0.870 106 T HN 0.375 nan 8.240 nan 0.000 0.445 107 I N 0.680 121.160 120.570 -0.151 0.000 2.226 107 I HA -0.147 3.981 4.170 -0.070 0.000 0.245 107 I C 2.182 178.224 176.117 -0.124 0.000 1.100 107 I CA 1.306 62.548 61.300 -0.095 0.000 1.374 107 I CB -0.354 37.662 38.000 0.026 0.000 1.057 107 I HN 0.212 nan 8.210 nan 0.000 0.413 108 I N 0.588 121.082 120.570 -0.125 0.000 2.179 108 I HA -0.295 3.832 4.170 -0.070 0.000 0.242 108 I C 2.791 178.844 176.117 -0.106 0.000 1.088 108 I CA 1.369 62.601 61.300 -0.115 0.000 1.357 108 I CB -0.469 37.467 38.000 -0.107 0.000 1.051 108 I HN 0.183 nan 8.210 nan 0.000 0.409 109 A N 0.865 123.587 122.820 -0.163 0.000 1.908 109 A HA -0.182 4.096 4.320 -0.070 0.000 0.218 109 A C 2.431 179.993 177.584 -0.036 0.000 1.181 109 A CA 2.058 54.020 52.037 -0.125 0.000 0.627 109 A CB -1.512 17.352 19.000 -0.226 0.000 0.818 109 A HN 0.483 nan 8.150 nan 0.000 0.445 110 G N -0.820 107.869 108.800 -0.184 0.000 2.418 110 G HA2 -0.215 3.702 3.960 -0.070 0.000 0.217 110 G HA3 -0.215 3.702 3.960 -0.070 0.000 0.217 110 G C 1.646 176.625 174.900 0.131 0.000 1.158 110 G CA 1.187 46.322 45.100 0.059 0.000 0.771 110 G HN 0.482 nan 8.290 nan 0.000 0.545 111 M N 0.555 120.171 119.600 0.026 0.000 2.099 111 M HA -0.033 4.404 4.480 -0.070 0.000 0.262 111 M C 2.146 178.441 176.300 -0.008 0.000 1.067 111 M CA 1.404 56.704 55.300 0.001 0.000 1.124 111 M CB -0.372 32.206 32.600 -0.036 0.000 1.353 111 M HN 0.065 nan 8.290 nan 0.000 0.410 112 D N 0.229 120.632 120.400 0.006 0.000 2.149 112 D HA -0.170 4.428 4.640 -0.070 0.000 0.198 112 D C 1.681 177.988 176.300 0.011 0.000 0.990 112 D CA 1.212 55.210 54.000 -0.003 0.000 0.839 112 D CB -0.423 40.383 40.800 0.009 0.000 0.948 112 D HN 0.284 nan 8.370 nan 0.000 0.460 113 F N 1.708 121.643 119.950 -0.025 0.000 2.095 113 F HA -0.246 4.250 4.527 -0.051 0.000 0.298 113 F C 2.208 177.944 175.800 -0.107 0.000 1.104 113 F CA 1.189 59.179 58.000 -0.017 0.000 1.232 113 F CB -0.372 38.676 39.000 0.080 0.000 0.987 113 F HN -0.216 nan 8.300 nan 0.000 0.475 114 V N 0.728 120.515 119.914 -0.212 0.000 2.407 114 V HA -0.299 3.779 4.120 -0.070 0.000 0.248 114 V C 2.783 178.562 176.094 -0.525 0.000 1.055 114 V CA 1.701 63.658 62.300 -0.571 0.000 1.049 114 V CB -1.614 29.893 31.823 -0.527 0.000 0.662 114 V HN 0.531 nan 8.190 nan 0.000 0.455 115 A N -0.766 121.868 122.820 -0.309 0.000 1.940 115 A HA -0.258 4.020 4.320 -0.070 0.000 0.219 115 A C 2.554 179.998 177.584 -0.233 0.000 1.176 115 A CA 2.467 54.370 52.037 -0.224 0.000 0.631 115 A CB -0.639 18.277 19.000 -0.139 0.000 0.814 115 A HN 0.500 nan 8.150 nan 0.000 0.446 116 S N -0.892 114.639 115.700 -0.282 0.000 2.371 116 S HA -0.130 4.298 4.470 -0.070 0.000 0.221 116 S C 1.811 176.207 174.600 -0.340 0.000 1.036 116 S CA 1.353 59.394 58.200 -0.265 0.000 0.965 116 S CB -0.403 62.658 63.200 -0.233 0.000 0.845 116 S HN 0.604 nan 8.310 nan 0.000 0.475 117 D N 1.433 121.485 120.400 -0.579 0.000 2.182 117 D HA -0.178 4.420 4.640 -0.070 0.000 0.201 117 D C 2.025 178.160 176.300 -0.275 0.000 0.986 117 D CA 1.542 55.210 54.000 -0.553 0.000 0.847 117 D CB -0.195 40.045 40.800 -0.933 0.000 0.942 117 D HN 0.681 nan 8.370 nan 0.000 0.467 118 K N -0.070 120.192 120.400 -0.230 0.000 2.211 118 K HA -0.159 4.119 4.320 -0.070 0.000 0.204 118 K C 1.407 177.975 176.600 -0.053 0.000 1.047 118 K CA 1.579 57.835 56.287 -0.052 0.000 0.935 118 K CB -0.450 32.020 32.500 -0.051 0.000 0.728 118 K HN 0.200 nan 8.250 nan 0.000 0.452 119 N N 0.711 119.352 118.700 -0.099 0.000 2.453 119 N HA -0.055 4.643 4.740 -0.070 0.000 0.183 119 N C 0.604 176.075 175.510 -0.064 0.000 1.041 119 N CA 0.694 53.700 53.050 -0.072 0.000 0.900 119 N CB 0.009 38.448 38.487 -0.081 0.000 0.961 119 N HN 0.297 nan 8.380 nan 0.000 0.443 120 N N 0.289 118.937 118.700 -0.086 0.000 2.280 120 N HA 0.075 4.773 4.740 -0.070 0.000 0.192 120 N C -0.396 175.079 175.510 -0.059 0.000 1.109 120 N CA 0.334 53.340 53.050 -0.074 0.000 0.855 120 N CB 0.509 38.938 38.487 -0.096 0.000 0.974 120 N HN 0.153 nan 8.380 nan 0.000 0.482 121 R N 0.506 120.980 120.500 -0.043 0.000 2.803 121 R HA 0.287 4.585 4.340 -0.070 0.000 0.276 121 R C -0.550 175.777 176.300 0.045 0.000 0.978 121 R CA -0.642 55.453 56.100 -0.008 0.000 0.939 121 R CB 0.915 31.195 30.300 -0.034 0.000 1.179 121 R HN -0.108 nan 8.270 nan 0.000 0.472 122 N N 1.340 120.084 118.700 0.072 0.000 2.602 122 N HA 0.125 4.823 4.740 -0.070 0.000 0.238 122 N C -1.116 174.443 175.510 0.082 0.000 1.084 122 N CA -0.055 53.032 53.050 0.063 0.000 0.952 122 N CB 0.148 38.665 38.487 0.049 0.000 1.244 122 N HN 0.432 nan 8.380 nan 0.000 0.512 123 c N 5.001 123.648 118.600 0.078 0.000 3.169 123 c HA 0.292 4.819 4.570 -0.070 0.000 0.232 123 c C -0.890 173.228 174.090 0.047 0.000 1.316 123 c CA -1.042 55.335 56.329 0.080 0.000 1.545 123 c CB 0.773 43.361 42.510 0.129 0.000 1.785 123 c HN 0.533 nan 8.230 nan 0.000 0.454 124 P HA -0.123 nan 4.420 nan 0.000 0.220 124 P C 1.287 178.592 177.300 0.008 0.000 1.148 124 P CA 1.439 64.548 63.100 0.015 0.000 0.803 124 P CB 0.246 31.951 31.700 0.008 0.000 0.782 125 K N -0.817 119.588 120.400 0.008 0.000 2.393 125 K HA 0.337 4.615 4.320 -0.070 0.000 0.193 125 K C 1.256 177.860 176.600 0.007 0.000 1.026 125 K CA 0.519 56.804 56.287 -0.003 0.000 1.064 125 K CB 0.310 32.803 32.500 -0.013 0.000 0.833 125 K HN 0.259 nan 8.250 nan 0.000 0.521 126 G N -0.015 108.801 108.800 0.027 0.000 2.381 126 G HA2 -0.058 3.860 3.960 -0.070 0.000 0.672 126 G HA3 -0.058 3.860 3.960 -0.070 0.000 0.672 126 G C -1.554 173.389 174.900 0.071 0.000 1.324 126 G CA -0.901 44.223 45.100 0.039 0.000 0.975 126 G HN -0.114 nan 8.290 nan 0.000 0.593 127 V N -0.430 119.536 119.914 0.086 0.000 2.709 127 V HA 0.782 4.860 4.120 -0.070 0.000 0.308 127 V C 0.089 176.261 176.094 0.129 0.000 1.062 127 V CA -0.764 61.623 62.300 0.146 0.000 0.901 127 V CB 1.744 33.675 31.823 0.180 0.000 1.003 127 V HN 1.046 nan 8.190 nan 0.000 0.425 128 V N 2.488 122.501 119.914 0.167 0.000 2.823 128 V HA 0.930 5.008 4.120 -0.070 0.000 0.312 128 V C 0.005 176.213 176.094 0.190 0.000 1.072 128 V CA -0.573 61.808 62.300 0.135 0.000 0.937 128 V CB 2.051 33.934 31.823 0.101 0.000 1.013 128 V HN 1.059 nan 8.190 nan 0.000 0.430 129 A N 2.089 124.991 122.820 0.136 0.000 2.356 129 A HA 0.812 5.090 4.320 -0.070 0.000 0.310 129 A C -0.471 177.177 177.584 0.107 0.000 1.075 129 A CA -0.503 51.624 52.037 0.151 0.000 0.746 129 A CB 1.834 20.886 19.000 0.087 0.000 1.221 129 A HN 0.728 nan 8.150 nan 0.000 0.443 130 S N 1.480 117.247 115.700 0.113 0.000 2.456 130 S HA 0.627 5.054 4.470 -0.070 0.000 0.316 130 S C -1.243 173.409 174.600 0.088 0.000 1.089 130 S CA -0.381 57.870 58.200 0.084 0.000 1.101 130 S CB 0.006 63.245 63.200 0.066 0.000 0.995 130 S HN 0.528 nan 8.310 nan 0.000 0.468 131 L N 4.733 126.002 121.223 0.077 0.000 2.384 131 L HA 0.415 4.713 4.340 -0.070 0.000 0.261 131 L C 0.152 177.077 176.870 0.090 0.000 1.024 131 L CA 0.106 54.995 54.840 0.081 0.000 0.899 131 L CB 1.480 43.574 42.059 0.058 0.000 1.243 131 L HN 0.538 nan 8.230 nan 0.000 0.449 132 S N 4.605 120.379 115.700 0.124 0.000 3.965 132 S HA 0.619 5.047 4.470 -0.070 0.000 0.195 132 S C -0.312 174.402 174.600 0.190 0.000 1.449 132 S CA -0.433 57.865 58.200 0.164 0.000 0.965 132 S CB -0.597 62.714 63.200 0.185 0.000 1.459 132 S HN 0.403 nan 8.310 nan 0.000 0.476 133 L N -1.886 119.404 121.223 0.112 0.000 2.838 133 L HA 1.078 5.376 4.340 -0.070 0.000 0.266 133 L C -0.384 176.534 176.870 0.081 0.000 1.040 133 L CA -0.755 54.133 54.840 0.080 0.000 0.906 133 L CB 0.763 42.866 42.059 0.074 0.000 1.501 133 L HN 0.255 nan 8.230 nan 0.000 0.407 134 G N -2.146 106.714 108.800 0.099 0.000 2.316 134 G HA2 0.710 4.628 3.960 -0.070 0.000 0.296 134 G HA3 0.710 4.628 3.960 -0.070 0.000 0.296 134 G C -1.068 173.958 174.900 0.210 0.000 1.399 134 G CA 0.270 45.461 45.100 0.151 0.000 0.833 134 G HN 1.558 nan 8.290 nan 0.000 0.565 135 G N -1.643 107.348 108.800 0.319 0.000 2.664 135 G HA2 0.793 4.711 3.960 -0.070 0.000 0.303 135 G HA3 0.793 4.711 3.960 -0.070 0.000 0.303 135 G C 0.303 175.434 174.900 0.385 0.000 1.243 135 G CA 0.511 45.803 45.100 0.320 0.000 0.826 135 G HN 1.682 nan 8.290 nan 0.000 0.498 136 G N -1.416 107.534 108.800 0.250 0.000 2.636 136 G HA2 0.410 4.328 3.960 -0.070 0.000 0.246 136 G HA3 0.410 4.328 3.960 -0.070 0.000 0.246 136 G C -0.222 174.780 174.900 0.170 0.000 1.216 136 G CA -0.114 45.045 45.100 0.098 0.000 0.854 136 G HN 0.788 nan 8.290 nan 0.000 0.572 137 Y N 0.437 120.707 120.300 -0.051 0.000 2.811 137 Y HA 0.302 4.814 4.550 -0.065 0.000 0.334 137 Y C 0.627 176.547 175.900 0.035 0.000 1.247 137 Y CA 1.069 59.155 58.100 -0.023 0.000 1.526 137 Y CB 0.644 39.060 38.460 -0.072 0.000 1.284 137 Y HN 0.480 nan 8.280 nan 0.000 0.586 138 S N 3.582 118.851 115.700 -0.719 0.000 2.720 138 S HA 0.251 4.678 4.470 -0.070 0.000 0.278 138 S C 0.395 174.527 174.600 -0.780 0.000 1.172 138 S CA -0.216 57.660 58.200 -0.539 0.000 1.019 138 S CB 0.568 63.545 63.200 -0.373 0.000 1.049 138 S HN 0.905 nan 8.310 nan 0.000 0.483 139 S N 3.647 119.026 115.700 -0.536 0.000 2.423 139 S HA -0.068 4.360 4.470 -0.070 0.000 0.231 139 S C 1.683 176.143 174.600 -0.233 0.000 1.014 139 S CA 1.473 59.477 58.200 -0.327 0.000 0.965 139 S CB -0.469 62.712 63.200 -0.032 0.000 0.785 139 S HN 0.590 nan 8.310 nan 0.000 0.495 140 S N 1.253 116.827 115.700 -0.209 0.000 2.387 140 S HA 0.043 4.471 4.470 -0.070 0.000 0.226 140 S C 1.894 176.356 174.600 -0.230 0.000 1.026 140 S CA 1.048 59.147 58.200 -0.169 0.000 0.972 140 S CB -0.432 62.697 63.200 -0.118 0.000 0.814 140 S HN 0.438 nan 8.310 nan 0.000 0.477 141 V N 2.721 122.417 119.914 -0.362 0.000 2.379 141 V HA -0.117 3.961 4.120 -0.070 0.000 0.245 141 V C 2.040 177.961 176.094 -0.288 0.000 1.044 141 V CA 1.440 63.493 62.300 -0.411 0.000 1.036 141 V CB -0.790 30.600 31.823 -0.722 0.000 0.664 141 V HN 0.376 nan 8.190 nan 0.000 0.453 142 N N 0.080 118.602 118.700 -0.296 0.000 2.120 142 N HA -0.153 4.545 4.740 -0.070 0.000 0.188 142 N C 2.131 177.564 175.510 -0.128 0.000 1.024 142 N CA 1.764 54.698 53.050 -0.193 0.000 0.852 142 N CB -0.562 37.812 38.487 -0.188 0.000 1.003 142 N HN 0.405 nan 8.380 nan 0.000 0.424 143 S N 0.030 115.653 115.700 -0.128 0.000 2.382 143 S HA -0.034 4.394 4.470 -0.070 0.000 0.228 143 S C 1.916 176.468 174.600 -0.081 0.000 1.027 143 S CA 1.249 59.398 58.200 -0.085 0.000 0.991 143 S CB -0.289 62.866 63.200 -0.075 0.000 0.823 143 S HN 0.395 nan 8.310 nan 0.000 0.469 144 A N 1.162 123.921 122.820 -0.102 0.000 1.930 144 A HA 0.233 4.510 4.320 -0.070 0.000 0.217 144 A C 2.447 179.986 177.584 -0.075 0.000 1.175 144 A CA 1.763 53.747 52.037 -0.088 0.000 0.627 144 A CB -1.291 17.646 19.000 -0.105 0.000 0.815 144 A HN 0.745 nan 8.150 nan 0.000 0.443 145 A N -0.140 122.631 122.820 -0.082 0.000 1.898 145 A HA 0.197 4.475 4.320 -0.070 0.000 0.216 145 A C 2.485 180.044 177.584 -0.043 0.000 1.181 145 A CA 1.933 53.935 52.037 -0.058 0.000 0.620 145 A CB -0.950 18.015 19.000 -0.058 0.000 0.819 145 A HN 1.014 nan 8.150 nan 0.000 0.442 146 A N -0.113 122.681 122.820 -0.044 0.000 1.902 146 A HA -0.162 4.116 4.320 -0.070 0.000 0.217 146 A C 2.249 179.814 177.584 -0.031 0.000 1.181 146 A CA 1.481 53.500 52.037 -0.031 0.000 0.623 146 A CB -0.462 18.522 19.000 -0.028 0.000 0.818 146 A HN 0.548 nan 8.150 nan 0.000 0.443 147 R N -1.206 119.271 120.500 -0.040 0.000 2.081 147 R HA -0.114 4.184 4.340 -0.070 0.000 0.235 147 R C 2.120 178.394 176.300 -0.044 0.000 1.131 147 R CA 1.410 57.486 56.100 -0.040 0.000 0.960 147 R CB -0.635 29.638 30.300 -0.045 0.000 0.856 147 R HN 0.484 nan 8.270 nan 0.000 0.436 148 L N 1.477 122.671 121.223 -0.049 0.000 2.012 148 L HA -0.234 4.064 4.340 -0.070 0.000 0.210 148 L C 2.430 179.274 176.870 -0.042 0.000 1.073 148 L CA 1.908 56.714 54.840 -0.056 0.000 0.748 148 L CB -0.635 41.391 42.059 -0.057 0.000 0.891 148 L HN 0.080 nan 8.230 nan 0.000 0.431 149 Q N -0.800 118.984 119.800 -0.028 0.000 2.050 149 Q HA -0.215 4.083 4.340 -0.070 0.000 0.202 149 Q C 2.509 178.500 176.000 -0.015 0.000 0.980 149 Q CA 2.350 58.144 55.803 -0.014 0.000 0.840 149 Q CB -0.705 28.029 28.738 -0.006 0.000 0.898 149 Q HN 0.581 nan 8.270 nan 0.000 0.424 150 S N -0.570 115.119 115.700 -0.019 0.000 2.387 150 S HA -0.192 4.236 4.470 -0.070 0.000 0.230 150 S C 1.873 176.459 174.600 -0.023 0.000 1.035 150 S CA 1.749 59.938 58.200 -0.018 0.000 1.014 150 S CB -0.682 62.506 63.200 -0.020 0.000 0.836 150 S HN 0.665 nan 8.310 nan 0.000 0.466 151 S N -0.211 115.469 115.700 -0.033 0.000 2.547 151 S HA 0.272 4.700 4.470 -0.070 0.000 0.235 151 S C 1.384 175.963 174.600 -0.035 0.000 0.980 151 S CA 1.035 59.211 58.200 -0.041 0.000 0.941 151 S CB -0.474 62.689 63.200 -0.061 0.000 0.763 151 S HN 1.478 nan 8.310 nan 0.000 0.532 152 G N -0.402 108.383 108.800 -0.024 0.000 2.151 152 G HA2 -0.110 3.808 3.960 -0.070 0.000 0.156 152 G HA3 -0.110 3.808 3.960 -0.070 0.000 0.156 152 G C -0.297 174.600 174.900 -0.005 0.000 1.017 152 G CA -0.230 44.862 45.100 -0.013 0.000 0.686 152 G HN 0.650 nan 8.290 nan 0.000 0.503 153 V N 1.967 121.876 119.914 -0.008 0.000 2.555 153 V HA 0.677 4.755 4.120 -0.070 0.000 0.302 153 V C 0.712 176.818 176.094 0.020 0.000 1.038 153 V CA -0.990 61.315 62.300 0.007 0.000 0.887 153 V CB 1.864 33.674 31.823 -0.021 0.000 0.991 153 V HN 0.414 nan 8.190 nan 0.000 0.434 154 M N 5.390 125.014 119.600 0.040 0.000 2.220 154 M HA 0.307 4.745 4.480 -0.070 0.000 0.343 154 M C -1.022 175.306 176.300 0.047 0.000 1.470 154 M CA 0.164 55.490 55.300 0.044 0.000 1.161 154 M CB 0.699 33.332 32.600 0.055 0.000 1.737 154 M HN 0.444 nan 8.290 nan 0.000 0.464 155 V N 5.788 125.723 119.914 0.035 0.000 2.364 155 V HA 0.577 4.655 4.120 -0.070 0.000 0.272 155 V C 0.270 176.386 176.094 0.037 0.000 1.036 155 V CA -0.717 61.602 62.300 0.033 0.000 0.880 155 V CB 0.850 32.682 31.823 0.014 0.000 0.991 155 V HN 0.910 nan 8.190 nan 0.000 0.460 156 A N 5.479 128.326 122.820 0.046 0.000 2.318 156 A HA 0.900 5.178 4.320 -0.070 0.000 0.324 156 A C -0.503 177.106 177.584 0.041 0.000 1.170 156 A CA -0.526 51.537 52.037 0.044 0.000 0.810 156 A CB 1.632 20.664 19.000 0.053 0.000 1.198 156 A HN 1.317 nan 8.150 nan 0.000 0.484 157 V N -0.364 119.569 119.914 0.032 0.000 2.962 157 V HA 0.928 5.006 4.120 -0.070 0.000 0.313 157 V C 0.207 176.318 176.094 0.029 0.000 1.099 157 V CA -0.539 61.781 62.300 0.033 0.000 0.971 157 V CB 1.260 33.097 31.823 0.024 0.000 1.028 157 V HN 1.750 nan 8.190 nan 0.000 0.430 158 A N 2.478 125.323 122.820 0.041 0.000 2.440 158 A HA 0.733 5.011 4.320 -0.070 0.000 0.251 158 A C 1.438 179.029 177.584 0.012 0.000 1.089 158 A CA 0.181 52.240 52.037 0.037 0.000 0.779 158 A CB 0.792 19.829 19.000 0.062 0.000 1.022 158 A HN 2.158 nan 8.150 nan 0.000 0.492 159 A N 2.015 124.826 122.820 -0.015 0.000 2.015 159 A HA 0.452 4.730 4.320 -0.070 0.000 0.219 159 A C 1.456 179.001 177.584 -0.066 0.000 1.163 159 A CA 1.573 53.586 52.037 -0.039 0.000 0.646 159 A CB -0.857 18.092 19.000 -0.084 0.000 0.806 159 A HN 2.831 nan 8.150 nan 0.000 0.448 160 G N -1.475 107.292 108.800 -0.055 0.000 2.539 160 G HA2 -0.005 3.913 3.960 -0.070 0.000 0.686 160 G HA3 -0.005 3.913 3.960 -0.070 0.000 0.686 160 G C -0.774 174.082 174.900 -0.075 0.000 1.258 160 G CA -0.251 44.764 45.100 -0.141 0.000 0.846 160 G HN 0.259 nan 8.290 nan 0.000 0.647 161 N N 1.012 119.664 118.700 -0.079 0.000 2.535 161 N HA 0.154 4.852 4.740 -0.070 0.000 0.294 161 N C 0.538 176.069 175.510 0.035 0.000 1.408 161 N CA -0.401 52.691 53.050 0.071 0.000 0.927 161 N CB 0.329 38.802 38.487 -0.024 0.000 1.276 161 N HN 0.545 nan 8.380 nan 0.000 0.505 162 N N 0.926 119.583 118.700 -0.072 0.000 2.203 162 N HA -0.021 4.676 4.740 -0.070 0.000 0.207 162 N C 0.003 175.545 175.510 0.054 0.000 1.130 162 N CA -0.108 52.921 53.050 -0.034 0.000 0.861 162 N CB 0.315 38.716 38.487 -0.144 0.000 1.005 162 N HN 0.120 nan 8.380 nan 0.000 0.507 163 N N 1.077 119.838 118.700 0.102 0.000 2.714 163 N HA -0.224 4.474 4.740 -0.070 0.000 0.252 163 N C -1.036 174.585 175.510 0.184 0.000 1.014 163 N CA 0.706 53.874 53.050 0.196 0.000 0.735 163 N CB -0.950 37.654 38.487 0.196 0.000 0.924 163 N HN 0.474 nan 8.380 nan 0.000 0.540 164 A N -0.427 122.339 122.820 -0.091 0.000 2.564 164 A HA 0.505 4.782 4.320 -0.070 0.000 0.288 164 A C -0.915 176.246 177.584 -0.705 0.000 1.164 164 A CA -0.539 51.353 52.037 -0.241 0.000 0.712 164 A CB 1.023 20.063 19.000 0.067 0.000 1.303 164 A HN 0.270 nan 8.150 nan 0.000 0.418 165 D N 0.885 120.992 120.400 -0.488 0.000 2.417 165 D HA 0.330 4.928 4.640 -0.070 0.000 0.250 165 D C 1.235 177.508 176.300 -0.045 0.000 1.166 165 D CA 0.720 54.506 54.000 -0.357 0.000 0.881 165 D CB 1.477 42.217 40.800 -0.100 0.000 1.164 165 D HN 0.563 nan 8.370 nan 0.000 0.467 166 A N 5.118 127.914 122.820 -0.040 0.000 2.216 166 A HA -0.164 4.114 4.320 -0.070 0.000 0.214 166 A C 2.033 179.731 177.584 0.190 0.000 1.160 166 A CA 0.732 52.847 52.037 0.132 0.000 0.725 166 A CB -0.343 18.677 19.000 0.032 0.000 0.784 166 A HN 0.765 nan 8.150 nan 0.000 0.472 167 R N -0.513 120.045 120.500 0.096 0.000 2.249 167 R HA -0.070 4.228 4.340 -0.070 0.000 0.230 167 R C 0.157 176.482 176.300 0.042 0.000 1.121 167 R CA 1.540 57.678 56.100 0.064 0.000 0.997 167 R CB -0.425 29.881 30.300 0.010 0.000 0.867 167 R HN 0.303 nan 8.270 nan 0.000 0.465 168 N N -0.386 118.317 118.700 0.006 0.000 2.235 168 N HA 0.106 4.804 4.740 -0.070 0.000 0.209 168 N C -1.198 174.046 175.510 -0.443 0.000 1.122 168 N CA 0.189 53.103 53.050 -0.227 0.000 0.845 168 N CB 0.395 38.664 38.487 -0.363 0.000 1.004 168 N HN 0.200 nan 8.380 nan 0.000 0.499 169 Y N -0.813 119.572 120.300 0.142 0.000 2.545 169 Y HA 0.483 4.989 4.550 -0.072 0.000 0.348 169 Y C 0.100 176.056 175.900 0.094 0.000 1.002 169 Y CA -0.804 57.367 58.100 0.118 0.000 1.039 169 Y CB 1.898 40.397 38.460 0.066 0.000 1.271 169 Y HN -0.316 nan 8.280 nan 0.000 0.467 170 S N 2.492 118.301 115.700 0.181 0.000 2.548 170 S HA 0.356 4.783 4.470 -0.070 0.000 0.286 170 S C -2.425 172.180 174.600 0.007 0.000 1.098 170 S CA -1.313 56.886 58.200 -0.002 0.000 0.930 170 S CB 2.081 65.140 63.200 -0.236 0.000 1.070 170 S HN 0.472 nan 8.310 nan 0.000 0.480 171 P HA 0.173 nan 4.420 nan 0.000 0.255 171 P C 0.914 178.216 177.300 0.002 0.000 1.301 171 P CA 0.074 63.138 63.100 -0.059 0.000 0.817 171 P CB -0.175 31.484 31.700 -0.067 0.000 1.259 172 A N 1.674 124.524 122.820 0.050 0.000 1.948 172 A HA -0.208 4.070 4.320 -0.070 0.000 0.220 172 A C 2.277 179.901 177.584 0.066 0.000 1.177 172 A CA 2.418 54.490 52.037 0.059 0.000 0.636 172 A CB -1.452 17.600 19.000 0.086 0.000 0.815 172 A HN 0.420 nan 8.150 nan 0.000 0.449 173 S N -0.562 115.197 115.700 0.099 0.000 2.603 173 S HA 0.073 4.501 4.470 -0.070 0.000 0.220 173 S C 0.563 175.218 174.600 0.092 0.000 0.967 173 S CA 0.514 58.786 58.200 0.120 0.000 0.920 173 S CB -0.194 63.139 63.200 0.221 0.000 0.773 173 S HN 0.489 nan 8.310 nan 0.000 0.529 174 E N 3.464 123.690 120.200 0.044 0.000 2.220 174 E HA 0.229 4.537 4.350 -0.070 0.000 0.272 174 E C -1.714 174.902 176.600 0.027 0.000 1.099 174 E CA -2.518 53.896 56.400 0.024 0.000 0.907 174 E CB 0.880 30.571 29.700 -0.014 0.000 1.022 174 E HN 0.136 nan 8.360 nan 0.000 0.428 175 P HA -0.138 nan 4.420 nan 0.000 0.220 175 P C 0.890 178.203 177.300 0.022 0.000 1.148 175 P CA 1.137 64.254 63.100 0.029 0.000 0.803 175 P CB 0.079 31.797 31.700 0.030 0.000 0.782 176 S N -1.252 114.458 115.700 0.016 0.000 2.515 176 S HA 0.027 4.455 4.470 -0.070 0.000 0.231 176 S C 1.068 175.677 174.600 0.014 0.000 0.987 176 S CA 0.311 58.520 58.200 0.014 0.000 0.936 176 S CB -1.498 61.706 63.200 0.008 0.000 0.766 176 S HN 0.108 nan 8.310 nan 0.000 0.528 177 V N -1.808 118.114 119.914 0.013 0.000 3.463 177 V HA 0.590 4.667 4.120 -0.070 0.000 0.302 177 V C 0.329 176.435 176.094 0.021 0.000 1.097 177 V CA -1.415 60.894 62.300 0.015 0.000 1.003 177 V CB 0.783 32.611 31.823 0.008 0.000 1.229 177 V HN 0.289 nan 8.190 nan 0.000 0.444 178 c N 1.470 120.085 118.600 0.024 0.000 2.239 178 c HA 0.676 5.204 4.570 -0.070 0.000 0.323 178 c C 0.543 174.641 174.090 0.012 0.000 1.205 178 c CA 0.051 56.395 56.329 0.025 0.000 1.584 178 c CB -0.805 41.728 42.510 0.039 0.000 2.201 178 c HN 1.001 nan 8.230 nan 0.000 0.475 179 T N 5.238 119.790 114.554 -0.003 0.000 2.744 179 T HA 0.430 4.737 4.350 -0.070 0.000 0.291 179 T C -0.252 174.406 174.700 -0.071 0.000 0.957 179 T CA -0.199 61.887 62.100 -0.023 0.000 1.002 179 T CB 0.969 69.827 68.868 -0.018 0.000 0.919 179 T HN 0.490 nan 8.240 nan 0.000 0.468 180 V N 3.458 123.325 119.914 -0.078 0.000 2.384 180 V HA 0.659 4.737 4.120 -0.070 0.000 0.287 180 V C 0.863 176.829 176.094 -0.213 0.000 1.020 180 V CA -0.792 61.432 62.300 -0.127 0.000 0.850 180 V CB 1.463 33.268 31.823 -0.030 0.000 0.987 180 V HN 0.999 nan 8.190 nan 0.000 0.436 181 G N 3.009 111.493 108.800 -0.527 0.000 2.522 181 G HA2 0.720 4.638 3.960 -0.070 0.000 0.304 181 G HA3 0.720 4.638 3.960 -0.070 0.000 0.304 181 G C -0.442 174.349 174.900 -0.182 0.000 1.210 181 G CA -0.161 44.568 45.100 -0.618 0.000 0.960 181 G HN 1.074 nan 8.290 nan 0.000 0.497 182 A N -0.285 122.635 122.820 0.166 0.000 2.350 182 A HA 0.822 5.100 4.320 -0.070 0.000 0.324 182 A C 0.202 177.996 177.584 0.350 0.000 1.118 182 A CA -0.101 52.105 52.037 0.282 0.000 0.783 182 A CB 1.487 20.663 19.000 0.294 0.000 1.236 182 A HN 1.634 nan 8.150 nan 0.000 0.457 183 S N 0.677 116.549 115.700 0.286 0.000 2.677 183 S HA 0.801 5.229 4.470 -0.070 0.000 0.304 183 S C -0.799 173.950 174.600 0.249 0.000 1.108 183 S CA -0.435 57.877 58.200 0.187 0.000 0.944 183 S CB 1.598 64.893 63.200 0.158 0.000 1.127 183 S HN 0.861 nan 8.310 nan 0.000 0.511 184 D N -0.927 119.536 120.400 0.105 0.000 2.494 184 D HA 0.325 4.923 4.640 -0.070 0.000 0.259 184 D C 1.067 177.066 176.300 -0.501 0.000 1.109 184 D CA -1.088 52.897 54.000 -0.026 0.000 1.040 184 D CB 0.547 41.323 40.800 -0.041 0.000 1.175 184 D HN 0.683 nan 8.370 nan 0.000 0.584 185 R N -1.109 118.658 120.500 -1.222 0.000 2.316 185 R HA -0.054 4.244 4.340 -0.070 0.000 0.202 185 R C 0.285 175.988 176.300 -0.995 0.000 1.029 185 R CA 0.887 55.953 56.100 -1.722 0.000 1.018 185 R CB -0.606 28.462 30.300 -2.054 0.000 0.888 185 R HN 0.393 nan 8.270 nan 0.000 0.471 186 Y N 1.258 121.339 120.300 -0.365 0.000 2.532 186 Y HA 0.197 4.705 4.550 -0.070 0.000 0.283 186 Y C -0.233 175.579 175.900 -0.147 0.000 1.181 186 Y CA -0.587 57.387 58.100 -0.209 0.000 1.256 186 Y CB 0.278 38.635 38.460 -0.171 0.000 1.112 186 Y HN 0.092 nan 8.280 nan 0.000 0.521 187 D N 0.453 120.810 120.400 -0.072 0.000 2.870 187 D HA -0.217 4.381 4.640 -0.070 0.000 0.228 187 D C -0.146 176.121 176.300 -0.056 0.000 1.147 187 D CA 0.627 54.603 54.000 -0.040 0.000 0.757 187 D CB -0.886 39.895 40.800 -0.033 0.000 1.091 187 D HN 0.408 nan 8.370 nan 0.000 0.429 188 R N 0.117 120.589 120.500 -0.048 0.000 2.540 188 R HA 0.457 4.755 4.340 -0.070 0.000 0.287 188 R C 0.755 176.988 176.300 -0.111 0.000 0.980 188 R CA -0.897 55.156 56.100 -0.079 0.000 0.966 188 R CB 1.600 31.868 30.300 -0.054 0.000 1.106 188 R HN 0.028 nan 8.270 nan 0.000 0.480 189 R N 1.265 121.664 120.500 -0.169 0.000 2.585 189 R HA -0.003 4.295 4.340 -0.070 0.000 0.275 189 R C -0.582 175.640 176.300 -0.129 0.000 1.018 189 R CA 0.326 56.333 56.100 -0.156 0.000 1.072 189 R CB 0.490 30.701 30.300 -0.147 0.000 0.953 189 R HN 0.560 nan 8.270 nan 0.000 0.419 190 S N 2.100 117.695 115.700 -0.175 0.000 2.560 190 S HA -0.062 4.366 4.470 -0.070 0.000 0.284 190 S C 1.450 175.743 174.600 -0.512 0.000 1.327 190 S CA 0.008 57.930 58.200 -0.463 0.000 1.055 190 S CB 1.374 64.000 63.200 -0.957 0.000 0.868 190 S HN 0.818 nan 8.310 nan 0.000 0.506 191 S N 2.143 117.601 115.700 -0.402 0.000 2.419 191 S HA -0.163 4.264 4.470 -0.070 0.000 0.233 191 S C 1.336 175.888 174.600 -0.079 0.000 1.016 191 S CA 1.184 59.290 58.200 -0.156 0.000 0.974 191 S CB -0.675 62.512 63.200 -0.023 0.000 0.786 191 S HN 0.821 nan 8.310 nan 0.000 0.492 192 F N 1.494 121.498 119.950 0.090 0.000 2.776 192 F HA 0.500 4.985 4.527 -0.071 0.000 0.300 192 F C 0.930 176.784 175.800 0.089 0.000 1.116 192 F CA -0.681 57.366 58.000 0.078 0.000 1.375 192 F CB -0.920 38.114 39.000 0.056 0.000 1.109 192 F HN 0.103 nan 8.300 nan 0.000 0.585 193 S N 1.621 117.276 115.700 -0.074 0.000 2.533 193 S HA 0.107 4.535 4.470 -0.070 0.000 0.282 193 S C 0.239 174.954 174.600 0.193 0.000 1.304 193 S CA -0.451 57.829 58.200 0.133 0.000 1.063 193 S CB -0.345 62.916 63.200 0.102 0.000 0.881 193 S HN 0.501 nan 8.310 nan 0.000 0.493 194 N N 2.081 120.840 118.700 0.099 0.000 2.297 194 N HA 0.350 5.048 4.740 -0.070 0.000 0.232 194 N C -0.626 174.938 175.510 0.090 0.000 1.311 194 N CA 0.253 53.284 53.050 -0.032 0.000 0.897 194 N CB 0.316 38.706 38.487 -0.161 0.000 1.137 194 N HN 0.730 nan 8.380 nan 0.000 0.449 195 Y N -2.562 117.790 120.300 0.086 0.000 2.974 195 Y HA 0.811 5.319 4.550 -0.069 0.000 0.310 195 Y C 0.037 175.992 175.900 0.091 0.000 1.551 195 Y CA -0.854 57.317 58.100 0.117 0.000 1.084 195 Y CB 0.616 39.170 38.460 0.155 0.000 1.446 195 Y HN 0.712 nan 8.280 nan 0.000 0.472 196 G N -0.281 108.728 108.800 0.348 0.000 2.423 196 G HA2 0.190 4.108 3.960 -0.070 0.000 0.684 196 G HA3 0.190 4.108 3.960 -0.070 0.000 0.684 196 G C 0.232 175.210 174.900 0.130 0.000 1.309 196 G CA -0.160 45.063 45.100 0.205 0.000 0.950 196 G HN 1.545 nan 8.290 nan 0.000 0.587 197 S N -1.334 114.421 115.700 0.092 0.000 2.447 197 S HA -0.016 4.412 4.470 -0.070 0.000 0.233 197 S C 2.240 176.867 174.600 0.045 0.000 1.006 197 S CA 2.014 60.249 58.200 0.057 0.000 0.957 197 S CB 0.264 63.490 63.200 0.043 0.000 0.773 197 S HN 1.716 nan 8.310 nan 0.000 0.507 198 V N 0.680 120.621 119.914 0.044 0.000 3.041 198 V HA 0.235 4.312 4.120 -0.070 0.000 0.260 198 V C 0.611 176.716 176.094 0.019 0.000 1.105 198 V CA 0.415 62.735 62.300 0.034 0.000 1.125 198 V CB -0.626 31.222 31.823 0.042 0.000 0.730 198 V HN 0.396 nan 8.190 nan 0.000 0.479 199 L N 0.790 122.022 121.223 0.014 0.000 2.456 199 L HA 0.142 4.440 4.340 -0.070 0.000 0.272 199 L C 1.336 178.200 176.870 -0.010 0.000 1.189 199 L CA 0.962 55.782 54.840 -0.035 0.000 0.846 199 L CB 0.376 42.382 42.059 -0.088 0.000 1.111 199 L HN 0.205 nan 8.230 nan 0.000 0.475 200 D N 1.778 122.162 120.400 -0.028 0.000 2.380 200 D HA 0.228 4.825 4.640 -0.070 0.000 0.212 200 D C -0.001 176.315 176.300 0.028 0.000 1.021 200 D CA 0.676 54.683 54.000 0.011 0.000 0.884 200 D CB 1.156 41.965 40.800 0.016 0.000 1.001 200 D HN 0.278 nan 8.370 nan 0.000 0.506 201 I N -0.852 119.705 120.570 -0.021 0.000 2.897 201 I HA 0.275 4.403 4.170 -0.070 0.000 0.299 201 I C -1.984 174.081 176.117 -0.088 0.000 1.527 201 I CA -0.671 60.656 61.300 0.045 0.000 0.979 201 I CB 1.901 39.938 38.000 0.061 0.000 1.360 201 I HN -0.356 nan 8.210 nan 0.000 0.495 202 F N 3.075 123.055 119.950 0.049 0.000 2.492 202 F HA 0.879 5.366 4.527 -0.068 0.000 0.327 202 F C 0.742 176.562 175.800 0.034 0.000 1.079 202 F CA -0.122 57.905 58.000 0.045 0.000 0.967 202 F CB 2.185 41.208 39.000 0.039 0.000 1.169 202 F HN 0.494 nan 8.300 nan 0.000 0.472 203 G N 1.353 110.256 108.800 0.172 0.000 2.694 203 G HA2 0.611 4.529 3.960 -0.070 0.000 0.290 203 G HA3 0.611 4.529 3.960 -0.070 0.000 0.290 203 G C -3.270 171.612 174.900 -0.030 0.000 1.386 203 G CA -2.030 43.093 45.100 0.038 0.000 0.872 203 G HN 0.222 nan 8.290 nan 0.000 0.475 204 P HA 0.209 nan 4.420 nan 0.000 0.263 204 P C 0.630 177.808 177.300 -0.204 0.000 1.195 204 P CA 0.531 63.390 63.100 -0.401 0.000 0.762 204 P CB 1.275 32.215 31.700 -1.267 0.000 0.799 205 G N 1.764 110.663 108.800 0.165 0.000 3.040 205 G HA2 0.041 3.959 3.960 -0.070 0.000 0.214 205 G HA3 0.041 3.959 3.960 -0.070 0.000 0.214 205 G C -0.102 175.062 174.900 0.441 0.000 1.093 205 G CA 0.137 45.411 45.100 0.290 0.000 0.931 205 G HN 0.414 nan 8.290 nan 0.000 0.632 206 T N 2.252 117.109 114.554 0.506 0.000 2.767 206 T HA 0.442 4.750 4.350 -0.070 0.000 0.284 206 T C -0.738 174.260 174.700 0.495 0.000 0.973 206 T CA -0.092 62.295 62.100 0.477 0.000 0.996 206 T CB 1.338 70.409 68.868 0.339 0.000 0.927 206 T HN 0.171 nan 8.240 nan 0.000 0.456 207 D N 2.072 122.679 120.400 0.345 0.000 2.848 207 D HA -0.126 4.472 4.640 -0.070 0.000 0.245 207 D C -0.570 175.949 176.300 0.366 0.000 1.122 207 D CA 0.470 54.653 54.000 0.304 0.000 0.769 207 D CB -0.786 40.173 40.800 0.265 0.000 1.025 207 D HN 0.319 nan 8.370 nan 0.000 0.423 208 I N 1.245 121.968 120.570 0.255 0.000 2.312 208 I HA 0.253 4.381 4.170 -0.070 0.000 0.290 208 I C 0.668 176.892 176.117 0.178 0.000 1.008 208 I CA -0.887 60.522 61.300 0.182 0.000 1.226 208 I CB 1.129 39.260 38.000 0.218 0.000 1.371 208 I HN 0.078 nan 8.210 nan 0.000 0.468 209 L N 6.681 127.941 121.223 0.061 0.000 2.305 209 L HA 0.594 4.892 4.340 -0.070 0.000 0.281 209 L C 0.117 176.791 176.870 -0.326 0.000 1.085 209 L CA 0.924 55.733 54.840 -0.052 0.000 0.813 209 L CB 1.169 43.215 42.059 -0.021 0.000 1.157 209 L HN 0.722 nan 8.230 nan 0.000 0.436 210 S N 1.553 116.902 115.700 -0.586 0.000 2.727 210 S HA 0.621 5.049 4.470 -0.070 0.000 0.278 210 S C -0.823 173.310 174.600 -0.777 0.000 1.186 210 S CA -0.089 57.546 58.200 -0.941 0.000 0.836 210 S CB 0.826 63.296 63.200 -1.218 0.000 1.186 210 S HN 0.921 nan 8.310 nan 0.000 0.499 211 T N 0.605 114.789 114.554 -0.618 0.000 2.900 211 T HA 0.392 4.700 4.350 -0.070 0.000 0.307 211 T C -0.395 174.354 174.700 0.081 0.000 1.065 211 T CA -0.244 61.625 62.100 -0.385 0.000 1.105 211 T CB 0.357 68.816 68.868 -0.681 0.000 0.979 211 T HN 0.551 nan 8.240 nan 0.000 0.544 212 W N 2.268 123.553 121.300 -0.024 0.000 3.047 212 W HA 0.494 5.113 4.660 -0.068 0.000 0.341 212 W C -0.451 176.168 176.519 0.165 0.000 1.225 212 W CA -1.683 55.715 57.345 0.089 0.000 1.150 212 W CB 1.601 31.104 29.460 0.072 0.000 1.470 212 W HN 0.921 nan 8.180 nan 0.000 0.578 213 I N 0.783 121.215 120.570 -0.232 0.000 3.060 213 I HA 0.478 4.606 4.170 -0.070 0.000 0.285 213 I C 1.135 177.322 176.117 0.116 0.000 1.190 213 I CA 1.086 62.342 61.300 -0.074 0.000 1.363 213 I CB 0.111 37.968 38.000 -0.238 0.000 1.396 213 I HN 0.757 nan 8.210 nan 0.000 0.607 214 G N 2.294 111.133 108.800 0.065 0.000 2.160 214 G HA2 -0.030 3.888 3.960 -0.070 0.000 0.251 214 G HA3 -0.030 3.888 3.960 -0.070 0.000 0.251 214 G C 0.948 175.852 174.900 0.006 0.000 1.008 214 G CA 0.258 45.389 45.100 0.052 0.000 0.724 214 G HN 2.267 nan 8.290 nan 0.000 0.514 215 G N -1.531 107.226 108.800 -0.072 0.000 2.249 215 G HA2 0.111 4.029 3.960 -0.070 0.000 0.273 215 G HA3 0.111 4.029 3.960 -0.070 0.000 0.273 215 G C 0.760 175.564 174.900 -0.160 0.000 1.036 215 G CA 1.569 46.414 45.100 -0.426 0.000 0.824 215 G HN 2.405 nan 8.290 nan 0.000 0.504 216 S N -1.382 114.425 115.700 0.178 0.000 2.753 216 S HA 0.939 5.367 4.470 -0.070 0.000 0.302 216 S C 0.014 174.788 174.600 0.290 0.000 1.104 216 S CA 0.425 58.755 58.200 0.216 0.000 0.968 216 S CB 2.401 65.716 63.200 0.192 0.000 1.278 216 S HN 1.635 nan 8.310 nan 0.000 0.549 217 T N -1.744 112.888 114.554 0.131 0.000 2.883 217 T HA 0.844 5.152 4.350 -0.070 0.000 0.301 217 T C -0.884 173.779 174.700 -0.060 0.000 1.158 217 T CA -1.055 61.037 62.100 -0.014 0.000 1.007 217 T CB 1.705 70.470 68.868 -0.172 0.000 1.186 217 T HN 1.224 nan 8.240 nan 0.000 0.499 218 R N -0.553 119.890 120.500 -0.095 0.000 2.690 218 R HA 0.720 5.018 4.340 -0.070 0.000 0.269 218 R C -1.649 174.613 176.300 -0.064 0.000 1.037 218 R CA -0.883 55.108 56.100 -0.183 0.000 0.877 218 R CB 1.281 31.288 30.300 -0.488 0.000 1.255 218 R HN 0.663 nan 8.270 nan 0.000 0.467 219 S N 2.050 117.697 115.700 -0.088 0.000 2.437 219 S HA 0.702 5.129 4.470 -0.070 0.000 0.305 219 S C 0.003 174.551 174.600 -0.087 0.000 1.109 219 S CA -0.731 57.472 58.200 0.006 0.000 1.099 219 S CB 0.206 63.424 63.200 0.030 0.000 1.004 219 S HN 0.529 nan 8.310 nan 0.000 0.475 220 I N 0.945 121.456 120.570 -0.099 0.000 3.279 220 I HA 0.781 4.909 4.170 -0.070 0.000 0.315 220 I C -0.762 175.326 176.117 -0.048 0.000 1.187 220 I CA -0.962 60.237 61.300 -0.169 0.000 0.953 220 I CB 2.063 39.854 38.000 -0.348 0.000 1.279 220 I HN 0.437 nan 8.210 nan 0.000 0.465 221 S N 0.155 115.819 115.700 -0.060 0.000 2.548 221 S HA 0.991 5.418 4.470 -0.070 0.000 0.286 221 S C -0.320 174.153 174.600 -0.212 0.000 1.098 221 S CA -0.348 57.859 58.200 0.012 0.000 0.930 221 S CB 1.810 65.080 63.200 0.116 0.000 1.070 221 S HN 1.338 nan 8.310 nan 0.000 0.480 222 G N 0.303 109.041 108.800 -0.103 0.000 2.339 222 G HA2 0.303 4.221 3.960 -0.070 0.000 0.302 222 G HA3 0.303 4.221 3.960 -0.070 0.000 0.302 222 G C 0.292 175.315 174.900 0.205 0.000 1.425 222 G CA -0.032 44.903 45.100 -0.276 0.000 0.899 222 G HN 0.725 nan 8.290 nan 0.000 0.619 223 T N -1.785 112.921 114.554 0.252 0.000 3.007 223 T HA -0.001 4.307 4.350 -0.070 0.000 0.270 223 T C 2.262 177.047 174.700 0.142 0.000 1.107 223 T CA 2.141 64.375 62.100 0.223 0.000 1.118 223 T CB -0.035 68.930 68.868 0.161 0.000 0.889 223 T HN 0.438 nan 8.240 nan 0.000 0.506 224 S N 1.133 116.907 115.700 0.122 0.000 2.399 224 S HA 0.045 4.473 4.470 -0.070 0.000 0.231 224 S C 1.756 176.410 174.600 0.090 0.000 1.022 224 S CA 1.124 59.397 58.200 0.122 0.000 0.983 224 S CB -0.369 62.959 63.200 0.213 0.000 0.803 224 S HN 0.384 nan 8.310 nan 0.000 0.480 225 M N 0.661 120.335 119.600 0.123 0.000 2.388 225 M HA 0.255 4.692 4.480 -0.070 0.000 0.265 225 M C 2.089 178.538 176.300 0.248 0.000 1.088 225 M CA 0.691 56.095 55.300 0.173 0.000 1.134 225 M CB -0.625 32.098 32.600 0.206 0.000 1.384 225 M HN 0.278 nan 8.290 nan 0.000 0.447 226 A N -0.706 122.238 122.820 0.206 0.000 1.929 226 A HA -0.090 4.188 4.320 -0.070 0.000 0.216 226 A C 2.251 179.937 177.584 0.170 0.000 1.176 226 A CA 1.939 54.084 52.037 0.181 0.000 0.628 226 A CB -1.143 17.929 19.000 0.120 0.000 0.816 226 A HN 0.419 nan 8.150 nan 0.000 0.444 227 T N 1.089 115.715 114.554 0.119 0.000 2.635 227 T HA -0.109 4.199 4.350 -0.070 0.000 0.267 227 T C -0.286 174.459 174.700 0.075 0.000 1.040 227 T CA 1.900 64.050 62.100 0.084 0.000 1.156 227 T CB -1.193 67.718 68.868 0.072 0.000 0.863 227 T HN 0.477 nan 8.240 nan 0.000 0.430 228 P HA -0.079 nan 4.420 nan 0.000 0.222 228 P C 0.796 178.061 177.300 -0.058 0.000 1.147 228 P CA 1.349 64.438 63.100 -0.017 0.000 0.790 228 P CB -0.160 31.497 31.700 -0.072 0.000 0.780 229 H N -0.635 118.408 119.070 -0.044 0.000 2.353 229 H HA -0.066 4.448 4.556 -0.070 0.000 0.300 229 H C 2.011 177.321 175.328 -0.031 0.000 1.090 229 H CA 1.392 57.395 56.048 -0.075 0.000 1.327 229 H CB -0.819 28.883 29.762 -0.100 0.000 1.383 229 H HN -0.125 nan 8.280 nan 0.000 0.508 230 V N 0.447 120.440 119.914 0.132 0.000 2.358 230 V HA -0.221 3.856 4.120 -0.070 0.000 0.246 230 V C 2.535 178.678 176.094 0.081 0.000 1.047 230 V CA 1.490 63.850 62.300 0.099 0.000 1.035 230 V CB -0.916 30.959 31.823 0.086 0.000 0.658 230 V HN 0.572 nan 8.190 nan 0.000 0.452 231 A N 0.665 123.523 122.820 0.063 0.000 1.883 231 A HA -0.123 4.155 4.320 -0.070 0.000 0.217 231 A C 2.424 180.039 177.584 0.051 0.000 1.186 231 A CA 2.075 54.146 52.037 0.057 0.000 0.624 231 A CB -1.278 17.750 19.000 0.047 0.000 0.822 231 A HN 0.521 nan 8.150 nan 0.000 0.444 232 G N -0.343 108.468 108.800 0.019 0.000 2.418 232 G HA2 -0.137 3.781 3.960 -0.070 0.000 0.217 232 G HA3 -0.137 3.781 3.960 -0.070 0.000 0.217 232 G C 1.488 176.431 174.900 0.071 0.000 1.158 232 G CA 1.182 46.290 45.100 0.013 0.000 0.771 232 G HN 0.498 nan 8.290 nan 0.000 0.545 233 L N 1.435 122.702 121.223 0.073 0.000 2.046 233 L HA 0.112 4.410 4.340 -0.070 0.000 0.208 233 L C 3.053 180.047 176.870 0.207 0.000 1.077 233 L CA 2.132 57.051 54.840 0.133 0.000 0.747 233 L CB -0.741 41.388 42.059 0.117 0.000 0.896 233 L HN 0.239 nan 8.230 nan 0.000 0.432 234 A N -0.371 122.540 122.820 0.150 0.000 1.883 234 A HA -0.166 4.112 4.320 -0.070 0.000 0.217 234 A C 2.482 180.137 177.584 0.118 0.000 1.186 234 A CA 2.123 54.239 52.037 0.133 0.000 0.624 234 A CB -1.311 17.750 19.000 0.101 0.000 0.822 234 A HN 0.592 nan 8.150 nan 0.000 0.444 235 A N -1.493 121.394 122.820 0.112 0.000 1.908 235 A HA -0.164 4.113 4.320 -0.070 0.000 0.218 235 A C 2.168 179.821 177.584 0.114 0.000 1.181 235 A CA 1.807 53.898 52.037 0.090 0.000 0.627 235 A CB -0.913 18.128 19.000 0.068 0.000 0.818 235 A HN 0.818 nan 8.150 nan 0.000 0.445 236 Y N 0.487 120.805 120.300 0.030 0.000 2.165 236 Y HA -0.171 4.336 4.550 -0.072 0.000 0.286 236 Y C 1.904 177.827 175.900 0.039 0.000 1.155 236 Y CA 2.013 60.138 58.100 0.041 0.000 1.164 236 Y CB -0.259 38.241 38.460 0.067 0.000 0.978 236 Y HN 0.217 nan 8.280 nan 0.000 0.513 237 L N -0.797 120.500 121.223 0.124 0.000 2.156 237 L HA -0.199 4.099 4.340 -0.070 0.000 0.208 237 L C 2.403 179.205 176.870 -0.113 0.000 1.095 237 L CA 1.262 56.092 54.840 -0.018 0.000 0.770 237 L CB -0.426 41.687 42.059 0.090 0.000 0.914 237 L HN 0.306 nan 8.230 nan 0.000 0.439 238 M N -0.974 118.590 119.600 -0.060 0.000 2.132 238 M HA -0.154 4.284 4.480 -0.070 0.000 0.263 238 M C 2.290 178.541 176.300 -0.081 0.000 1.065 238 M CA 1.716 56.975 55.300 -0.068 0.000 1.122 238 M CB -0.398 32.189 32.600 -0.022 0.000 1.365 238 M HN 0.092 nan 8.290 nan 0.000 0.411 239 T N 0.743 115.246 114.554 -0.085 0.000 2.746 239 T HA -0.090 4.218 4.350 -0.070 0.000 0.267 239 T C 1.640 176.261 174.700 -0.130 0.000 1.039 239 T CA 1.117 63.160 62.100 -0.094 0.000 1.142 239 T CB -0.288 68.526 68.868 -0.090 0.000 0.866 239 T HN 0.315 nan 8.240 nan 0.000 0.444 240 L N 0.182 121.285 121.223 -0.200 0.000 2.465 240 L HA 0.134 4.432 4.340 -0.070 0.000 0.224 240 L C 1.978 178.769 176.870 -0.132 0.000 1.145 240 L CA 0.647 55.374 54.840 -0.188 0.000 0.834 240 L CB -0.481 41.422 42.059 -0.259 0.000 0.944 240 L HN 0.524 nan 8.230 nan 0.000 0.451 241 G N -0.192 108.531 108.800 -0.128 0.000 2.143 241 G HA2 -0.293 3.625 3.960 -0.070 0.000 0.249 241 G HA3 -0.293 3.625 3.960 -0.070 0.000 0.249 241 G C 0.941 175.753 174.900 -0.147 0.000 0.981 241 G CA 0.411 45.444 45.100 -0.112 0.000 0.665 241 G HN 0.361 nan 8.290 nan 0.000 0.528 242 K N -0.737 119.533 120.400 -0.216 0.000 2.296 242 K HA 0.179 4.457 4.320 -0.070 0.000 0.200 242 K C 1.132 177.408 176.600 -0.539 0.000 1.048 242 K CA 1.288 57.367 56.287 -0.347 0.000 0.966 242 K CB 0.267 32.537 32.500 -0.383 0.000 0.754 242 K HN 0.402 nan 8.250 nan 0.000 0.466 243 T N -0.430 113.885 114.554 -0.398 0.000 2.711 243 T HA 0.209 4.517 4.350 -0.070 0.000 0.302 243 T C -1.322 173.288 174.700 -0.150 0.000 1.373 243 T CA -0.730 61.174 62.100 -0.326 0.000 1.000 243 T CB 1.745 70.335 68.868 -0.463 0.000 1.483 243 T HN 0.189 nan 8.240 nan 0.000 0.499 244 T N -0.612 113.894 114.554 -0.080 0.000 2.883 244 T HA 0.763 5.071 4.350 -0.070 0.000 0.284 244 T C 1.578 176.273 174.700 -0.009 0.000 1.041 244 T CA -0.073 62.005 62.100 -0.037 0.000 1.007 244 T CB 0.983 69.838 68.868 -0.023 0.000 1.220 244 T HN 0.801 nan 8.240 nan 0.000 0.552 245 A N 0.340 123.162 122.820 0.004 0.000 1.933 245 A HA 0.235 4.513 4.320 -0.070 0.000 0.218 245 A C 2.514 180.111 177.584 0.022 0.000 1.175 245 A CA 1.860 53.908 52.037 0.019 0.000 0.628 245 A CB -1.531 17.481 19.000 0.020 0.000 0.814 245 A HN 1.257 nan 8.150 nan 0.000 0.444 246 A N -0.177 122.653 122.820 0.016 0.000 2.015 246 A HA 0.025 4.302 4.320 -0.070 0.000 0.219 246 A C 2.149 179.752 177.584 0.032 0.000 1.163 246 A CA 2.020 54.068 52.037 0.020 0.000 0.646 246 A CB -0.470 18.538 19.000 0.013 0.000 0.806 246 A HN 1.035 nan 8.150 nan 0.000 0.448 247 S N -2.050 113.672 115.700 0.037 0.000 2.629 247 S HA 0.543 4.971 4.470 -0.070 0.000 0.236 247 S C 1.565 176.224 174.600 0.099 0.000 1.010 247 S CA 0.577 58.814 58.200 0.062 0.000 0.981 247 S CB 0.206 63.441 63.200 0.059 0.000 0.919 247 S HN 0.662 nan 8.310 nan 0.000 0.514 248 A N 1.140 124.009 122.820 0.082 0.000 1.902 248 A HA -0.074 4.203 4.320 -0.070 0.000 0.217 248 A C 2.371 180.052 177.584 0.161 0.000 1.181 248 A CA 1.411 53.520 52.037 0.121 0.000 0.623 248 A CB -1.486 17.563 19.000 0.082 0.000 0.818 248 A HN 0.694 nan 8.150 nan 0.000 0.443 249 c N -0.484 118.184 118.600 0.112 0.000 2.413 249 c HA -0.129 4.399 4.570 -0.070 0.000 0.276 249 c C 2.853 177.007 174.090 0.106 0.000 1.236 249 c CA 1.594 57.983 56.329 0.100 0.000 1.735 249 c CB -1.223 41.328 42.510 0.069 0.000 2.031 249 c HN 0.698 nan 8.230 nan 0.000 0.474 250 R N -1.418 119.145 120.500 0.105 0.000 2.081 250 R HA -0.185 4.113 4.340 -0.070 0.000 0.235 250 R C 2.324 178.693 176.300 0.115 0.000 1.131 250 R CA 2.224 58.382 56.100 0.095 0.000 0.960 250 R CB -0.888 29.465 30.300 0.089 0.000 0.856 250 R HN 0.740 nan 8.270 nan 0.000 0.436 251 Y N 1.067 121.395 120.300 0.048 0.000 2.181 251 Y HA -0.167 4.341 4.550 -0.070 0.000 0.288 251 Y C 1.975 177.915 175.900 0.066 0.000 1.146 251 Y CA 1.848 59.979 58.100 0.052 0.000 1.164 251 Y CB -0.169 38.320 38.460 0.048 0.000 0.982 251 Y HN 0.027 nan 8.280 nan 0.000 0.515 252 I N 0.006 120.679 120.570 0.172 0.000 2.226 252 I HA -0.353 3.775 4.170 -0.070 0.000 0.245 252 I C 2.632 178.769 176.117 0.034 0.000 1.100 252 I CA 1.309 62.672 61.300 0.105 0.000 1.374 252 I CB -0.662 37.434 38.000 0.159 0.000 1.057 252 I HN 0.354 nan 8.210 nan 0.000 0.413 253 A N 0.155 123.000 122.820 0.042 0.000 1.930 253 A HA -0.220 4.058 4.320 -0.070 0.000 0.217 253 A C 1.948 179.532 177.584 -0.000 0.000 1.175 253 A CA 1.866 53.926 52.037 0.037 0.000 0.627 253 A CB -0.521 18.507 19.000 0.046 0.000 0.815 253 A HN 0.315 nan 8.150 nan 0.000 0.443 254 D N -0.386 119.984 120.400 -0.050 0.000 2.178 254 D HA -0.095 4.503 4.640 -0.070 0.000 0.201 254 D C 1.853 178.084 176.300 -0.115 0.000 0.980 254 D CA 1.959 55.908 54.000 -0.085 0.000 0.842 254 D CB -0.252 40.469 40.800 -0.130 0.000 0.948 254 D HN 0.607 nan 8.370 nan 0.000 0.472 255 T N -2.472 111.972 114.554 -0.183 0.000 3.134 255 T HA 0.569 4.877 4.350 -0.070 0.000 0.260 255 T C 0.682 175.423 174.700 0.068 0.000 1.027 255 T CA -0.291 61.731 62.100 -0.129 0.000 0.913 255 T CB 0.299 68.962 68.868 -0.342 0.000 1.046 255 T HN 0.060 nan 8.240 nan 0.000 0.553 256 A N 1.744 124.609 122.820 0.075 0.000 2.386 256 A HA 0.432 4.709 4.320 -0.070 0.000 0.246 256 A C 0.218 177.880 177.584 0.131 0.000 1.089 256 A CA -0.593 51.532 52.037 0.147 0.000 0.790 256 A CB -0.258 18.805 19.000 0.104 0.000 1.042 256 A HN 0.599 nan 8.150 nan 0.000 0.497 257 N N 0.536 119.288 118.700 0.088 0.000 2.475 257 N HA 0.238 4.936 4.740 -0.070 0.000 0.267 257 N C -0.661 174.848 175.510 -0.002 0.000 1.169 257 N CA 0.334 53.362 53.050 -0.037 0.000 0.947 257 N CB 0.499 38.910 38.487 -0.127 0.000 1.061 257 N HN 0.489 nan 8.380 nan 0.000 0.466 258 K N 1.265 121.658 120.400 -0.012 0.000 2.206 258 K HA 0.374 4.652 4.320 -0.070 0.000 0.264 258 K C 0.734 177.322 176.600 -0.021 0.000 0.967 258 K CA -0.721 55.563 56.287 -0.005 0.000 0.844 258 K CB 1.792 34.293 32.500 0.003 0.000 1.099 258 K HN 0.710 nan 8.250 nan 0.000 0.441 259 G N 2.463 111.248 108.800 -0.025 0.000 2.162 259 G HA2 -0.258 3.660 3.960 -0.070 0.000 0.260 259 G HA3 -0.258 3.660 3.960 -0.070 0.000 0.260 259 G C 0.326 175.198 174.900 -0.046 0.000 0.976 259 G CA 0.398 45.478 45.100 -0.034 0.000 0.655 259 G HN 0.715 nan 8.290 nan 0.000 0.533 260 D N -0.073 120.295 120.400 -0.053 0.000 2.277 260 D HA 0.132 4.730 4.640 -0.070 0.000 0.208 260 D C 1.675 177.932 176.300 -0.072 0.000 0.962 260 D CA 0.406 54.372 54.000 -0.056 0.000 0.865 260 D CB 0.124 40.892 40.800 -0.054 0.000 0.939 260 D HN 0.529 nan 8.370 nan 0.000 0.510 261 L N 0.774 121.932 121.223 -0.108 0.000 2.375 261 L HA 0.241 4.539 4.340 -0.070 0.000 0.271 261 L C 0.871 177.657 176.870 -0.140 0.000 1.107 261 L CA -0.480 54.267 54.840 -0.156 0.000 0.806 261 L CB 1.347 43.228 42.059 -0.296 0.000 1.146 261 L HN -0.106 nan 8.230 nan 0.000 0.447 262 S N 0.640 116.262 115.700 -0.130 0.000 2.718 262 S HA 0.376 4.804 4.470 -0.070 0.000 0.300 262 S C 0.256 174.777 174.600 -0.131 0.000 1.117 262 S CA -0.663 57.472 58.200 -0.107 0.000 1.002 262 S CB 1.501 64.656 63.200 -0.076 0.000 1.092 262 S HN 0.725 nan 8.310 nan 0.000 0.542 263 N N -0.406 118.230 118.700 -0.107 0.000 2.735 263 N HA -0.125 4.573 4.740 -0.070 0.000 0.248 263 N C -1.043 174.383 175.510 -0.140 0.000 1.083 263 N CA 0.463 53.446 53.050 -0.111 0.000 0.703 263 N CB -1.485 36.941 38.487 -0.102 0.000 1.005 263 N HN 0.644 nan 8.380 nan 0.000 0.550 264 I N 1.124 121.611 120.570 -0.139 0.000 2.315 264 I HA 0.355 4.482 4.170 -0.070 0.000 0.291 264 I C -1.550 174.514 176.117 -0.088 0.000 1.006 264 I CA -1.809 59.410 61.300 -0.135 0.000 1.265 264 I CB 0.680 38.586 38.000 -0.157 0.000 1.387 264 I HN 0.023 nan 8.210 nan 0.000 0.475 265 P HA 0.156 nan 4.420 nan 0.000 0.275 265 P C -0.287 177.032 177.300 0.032 0.000 1.228 265 P CA -0.363 62.680 63.100 -0.094 0.000 0.786 265 P CB 0.438 31.956 31.700 -0.303 0.000 0.927 266 F N 1.801 121.727 119.950 -0.040 0.000 2.623 266 F HA 0.240 4.725 4.527 -0.069 0.000 0.383 266 F C 1.606 177.425 175.800 0.032 0.000 1.077 266 F CA 2.136 60.134 58.000 -0.002 0.000 1.268 266 F CB 0.002 39.000 39.000 -0.003 0.000 1.053 266 F HN 0.670 nan 8.300 nan 0.000 0.571 267 G N 2.736 111.227 108.800 -0.516 0.000 2.213 267 G HA2 -0.224 3.694 3.960 -0.070 0.000 0.226 267 G HA3 -0.224 3.694 3.960 -0.070 0.000 0.226 267 G C 0.188 175.035 174.900 -0.089 0.000 0.992 267 G CA 0.036 44.974 45.100 -0.269 0.000 0.632 267 G HN 0.821 nan 8.290 nan 0.000 0.511 268 T N 1.597 116.130 114.554 -0.035 0.000 2.824 268 T HA 0.591 4.899 4.350 -0.070 0.000 0.280 268 T C 0.732 175.469 174.700 0.062 0.000 0.995 268 T CA 0.136 62.289 62.100 0.088 0.000 1.009 268 T CB 2.179 71.169 68.868 0.202 0.000 0.955 268 T HN 1.334 nan 8.240 nan 0.000 0.452 269 V N 2.148 122.134 119.914 0.119 0.000 2.872 269 V HA 0.254 4.331 4.120 -0.070 0.000 0.307 269 V C 0.369 176.543 176.094 0.134 0.000 1.072 269 V CA -0.467 61.895 62.300 0.105 0.000 1.148 269 V CB 0.107 32.003 31.823 0.122 0.000 0.954 269 V HN 0.958 nan 8.190 nan 0.000 0.490 270 N N 3.682 122.408 118.700 0.044 0.000 3.044 270 N HA 0.604 5.302 4.740 -0.070 0.000 0.254 270 N C -1.176 174.349 175.510 0.025 0.000 1.253 270 N CA -0.462 52.577 53.050 -0.018 0.000 0.944 270 N CB 0.184 38.639 38.487 -0.054 0.000 1.217 270 N HN 0.779 nan 8.380 nan 0.000 0.498 271 L N 2.403 123.692 121.223 0.110 0.000 2.464 271 L HA 0.521 4.819 4.340 -0.070 0.000 0.266 271 L C -1.402 175.578 176.870 0.184 0.000 0.965 271 L CA -0.977 53.937 54.840 0.122 0.000 0.833 271 L CB 2.043 44.179 42.059 0.128 0.000 1.296 271 L HN 0.250 nan 8.230 nan 0.000 0.405 272 L N 2.981 124.282 121.223 0.130 0.000 2.356 272 L HA 0.800 5.098 4.340 -0.070 0.000 0.277 272 L C 0.176 177.140 176.870 0.157 0.000 0.996 272 L CA -0.201 54.729 54.840 0.150 0.000 0.822 272 L CB 1.740 43.852 42.059 0.088 0.000 1.256 272 L HN 0.695 nan 8.230 nan 0.000 0.413 273 A N 4.178 127.095 122.820 0.162 0.000 2.565 273 A HA 0.303 4.581 4.320 -0.070 0.000 0.237 273 A C -1.210 176.519 177.584 0.243 0.000 1.053 273 A CA 0.557 52.696 52.037 0.170 0.000 0.755 273 A CB -0.398 18.681 19.000 0.131 0.000 0.980 273 A HN 0.794 nan 8.150 nan 0.000 0.506 274 Y N 2.799 123.152 120.300 0.088 0.000 2.441 274 Y HA 0.372 4.880 4.550 -0.070 0.000 0.334 274 Y C 0.336 176.319 175.900 0.139 0.000 1.061 274 Y CA -1.620 56.541 58.100 0.102 0.000 1.032 274 Y CB 1.302 39.812 38.460 0.083 0.000 1.266 274 Y HN 0.716 nan 8.280 nan 0.000 0.441 275 N N 2.645 121.216 118.700 -0.216 0.000 2.467 275 N HA -0.038 4.660 4.740 -0.070 0.000 0.184 275 N C -0.504 174.829 175.510 -0.295 0.000 1.106 275 N CA 0.990 53.958 53.050 -0.138 0.000 0.892 275 N CB -0.536 37.945 38.487 -0.010 0.000 0.969 275 N HN 0.778 nan 8.380 nan 0.000 0.454 276 N N -1.368 116.676 118.700 -1.092 0.000 2.721 276 N HA -0.272 4.425 4.740 -0.070 0.000 0.249 276 N C -1.298 174.129 175.510 -0.138 0.000 1.072 276 N CA 0.585 53.235 53.050 -0.668 0.000 0.710 276 N CB -1.973 36.355 38.487 -0.264 0.000 0.993 276 N HN 0.581 nan 8.380 nan 0.000 0.547 277 Y N 1.220 121.436 120.300 -0.140 0.000 2.359 277 Y HA 0.234 4.742 4.550 -0.071 0.000 0.330 277 Y C -0.065 175.831 175.900 -0.007 0.000 1.143 277 Y CA 0.042 58.147 58.100 0.008 0.000 1.318 277 Y CB 0.644 39.152 38.460 0.080 0.000 1.234 277 Y HN 0.071 nan 8.280 nan 0.000 0.522 278 Q N 5.706 125.074 119.800 -0.720 0.000 2.290 278 Q HA 0.489 4.787 4.340 -0.070 0.000 0.269 278 Q C -0.468 175.020 176.000 -0.853 0.000 1.016 278 Q CA -0.711 54.746 55.803 -0.577 0.000 0.754 278 Q CB 1.850 30.426 28.738 -0.270 0.000 1.247 278 Q HN 0.898 nan 8.270 nan 0.000 0.451 279 A N 0.000 122.421 122.820 -0.666 0.000 2.254 279 A HA 0.000 4.278 4.320 -0.070 0.000 0.244 279 A CA 0.000 51.808 52.037 -0.381 0.000 0.836 279 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486