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 3i2y_1_X DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTSILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.366 177.584 -0.363 0.000 1.274 1 A CA 0.000 51.756 52.037 -0.469 0.000 0.836 1 A CB 0.000 18.430 19.000 -0.951 0.000 0.831 2 A N 0.817 123.541 122.820 -0.160 0.000 2.359 2 A HA 0.753 5.091 4.320 0.028 0.000 0.303 2 A C -0.641 176.923 177.584 -0.033 0.000 1.066 2 A CA -0.277 51.746 52.037 -0.024 0.000 0.730 2 A CB 1.344 20.451 19.000 0.178 0.000 1.211 2 A HN 1.015 nan 8.150 nan 0.000 0.439 3 Q N 2.408 122.200 119.800 -0.013 0.000 2.394 3 Q HA 0.447 4.804 4.340 0.028 0.000 0.259 3 Q C -0.091 175.906 176.000 -0.006 0.000 1.021 3 Q CA -0.430 55.402 55.803 0.047 0.000 0.805 3 Q CB 0.821 29.654 28.738 0.158 0.000 1.226 3 Q HN 0.846 nan 8.270 nan 0.000 0.476 4 T N 1.171 115.724 114.554 -0.003 0.000 2.868 4 T HA 0.189 4.556 4.350 0.028 0.000 0.292 4 T C 0.465 175.169 174.700 0.007 0.000 1.028 4 T CA -0.443 61.656 62.100 -0.002 0.000 1.059 4 T CB 0.463 69.341 68.868 0.016 0.000 0.991 4 T HN 0.821 nan 8.240 nan 0.000 0.531 5 N N -0.248 118.462 118.700 0.016 0.000 2.716 5 N HA -0.170 4.587 4.740 0.028 0.000 0.250 5 N C 0.191 175.716 175.510 0.026 0.000 1.033 5 N CA 0.799 53.866 53.050 0.029 0.000 0.727 5 N CB -1.596 36.909 38.487 0.029 0.000 0.950 5 N HN 1.093 nan 8.380 nan 0.000 0.541 6 A N 0.336 123.169 122.820 0.022 0.000 2.332 6 A HA 0.517 4.854 4.320 0.028 0.000 0.258 6 A C -1.728 175.874 177.584 0.030 0.000 1.087 6 A CA -0.863 51.181 52.037 0.010 0.000 0.802 6 A CB 0.133 19.146 19.000 0.023 0.000 1.042 6 A HN 0.003 nan 8.150 nan 0.000 0.489 7 P HA -0.078 nan 4.420 nan 0.000 0.266 7 P C 1.021 178.308 177.300 -0.022 0.000 1.193 7 P CA -0.076 63.038 63.100 0.023 0.000 0.770 7 P CB 0.262 31.955 31.700 -0.012 0.000 0.836 8 W N 2.871 124.171 121.300 -0.001 0.000 2.350 8 W HA -0.138 4.537 4.660 0.025 0.000 0.289 8 W C 1.253 177.748 176.519 -0.041 0.000 1.215 8 W CA 1.427 58.753 57.345 -0.031 0.000 1.236 8 W CB -1.978 27.444 29.460 -0.063 0.000 1.130 8 W HN 0.399 nan 8.180 nan 0.000 0.541 9 G N 2.098 110.268 108.800 -1.050 0.000 2.408 9 G HA2 -0.187 3.790 3.960 0.028 0.000 0.217 9 G HA3 -0.187 3.790 3.960 0.028 0.000 0.217 9 G C 1.836 176.469 174.900 -0.445 0.000 1.150 9 G CA 1.325 45.762 45.100 -1.105 0.000 0.776 9 G HN 0.287 nan 8.290 nan 0.000 0.542 10 L N 0.591 121.604 121.223 -0.350 0.000 2.027 10 L HA -0.051 4.307 4.340 0.028 0.000 0.206 10 L C 3.428 180.111 176.870 -0.310 0.000 1.074 10 L CA 1.087 55.588 54.840 -0.565 0.000 0.745 10 L CB -0.595 41.002 42.059 -0.769 0.000 0.898 10 L HN 0.306 nan 8.230 nan 0.000 0.433 11 A N 0.217 122.987 122.820 -0.084 0.000 1.940 11 A HA -0.271 4.066 4.320 0.028 0.000 0.219 11 A C 2.353 180.021 177.584 0.140 0.000 1.176 11 A CA 1.974 54.062 52.037 0.085 0.000 0.631 11 A CB -0.511 18.546 19.000 0.095 0.000 0.814 11 A HN 0.276 nan 8.150 nan 0.000 0.446 12 R N 0.098 120.658 120.500 0.100 0.000 2.081 12 R HA 0.042 4.399 4.340 0.028 0.000 0.235 12 R C 1.736 178.127 176.300 0.152 0.000 1.131 12 R CA 1.544 57.734 56.100 0.149 0.000 0.960 12 R CB -0.622 29.794 30.300 0.193 0.000 0.856 12 R HN 0.552 nan 8.270 nan 0.000 0.436 13 I N 0.426 121.051 120.570 0.091 0.000 2.756 13 I HA -0.160 4.027 4.170 0.028 0.000 0.262 13 I C 0.859 177.190 176.117 0.356 0.000 1.225 13 I CA 1.473 62.875 61.300 0.170 0.000 1.472 13 I CB -0.158 37.871 38.000 0.049 0.000 1.094 13 I HN 0.261 nan 8.210 nan 0.000 0.454 14 S N -1.934 114.011 115.700 0.409 0.000 2.601 14 S HA 0.207 4.694 4.470 0.028 0.000 0.244 14 S C 0.365 175.320 174.600 0.590 0.000 1.001 14 S CA -0.582 57.928 58.200 0.518 0.000 0.984 14 S CB 0.353 63.877 63.200 0.540 0.000 0.842 14 S HN 0.153 nan 8.310 nan 0.000 0.474 15 S N 1.161 117.143 115.700 0.470 0.000 2.526 15 S HA 0.503 4.991 4.470 0.028 0.000 0.293 15 S C 0.900 175.485 174.600 -0.025 0.000 1.092 15 S CA -0.159 58.208 58.200 0.278 0.000 0.980 15 S CB 1.610 64.939 63.200 0.215 0.000 1.048 15 S HN 0.433 nan 8.310 nan 0.000 0.483 16 T N 0.336 114.838 114.554 -0.087 0.000 3.148 16 T HA 0.220 4.587 4.350 0.028 0.000 0.253 16 T C 0.521 175.156 174.700 -0.107 0.000 1.134 16 T CA 0.316 62.276 62.100 -0.233 0.000 1.051 16 T CB -0.483 68.299 68.868 -0.143 0.000 0.959 16 T HN 0.650 nan 8.240 nan 0.000 0.525 17 S N 0.867 116.553 115.700 -0.024 0.000 2.546 17 S HA 0.691 5.178 4.470 0.028 0.000 0.274 17 S C -3.292 171.328 174.600 0.033 0.000 1.121 17 S CA -1.714 56.487 58.200 0.001 0.000 0.887 17 S CB 2.348 65.558 63.200 0.016 0.000 1.094 17 S HN 0.044 nan 8.310 nan 0.000 0.474 18 P HA 0.456 nan 4.420 nan 0.000 0.274 18 P C 0.827 178.140 177.300 0.022 0.000 1.256 18 P CA 0.553 63.666 63.100 0.022 0.000 0.795 18 P CB 0.148 31.837 31.700 -0.018 0.000 1.038 19 G N -1.147 107.652 108.800 -0.001 0.000 2.132 19 G HA2 -0.152 3.826 3.960 0.028 0.000 0.234 19 G HA3 -0.152 3.826 3.960 0.028 0.000 0.234 19 G C 0.195 175.121 174.900 0.044 0.000 0.989 19 G CA 0.343 45.444 45.100 0.002 0.000 0.676 19 G HN 0.942 nan 8.290 nan 0.000 0.522 20 T N -2.764 111.836 114.554 0.077 0.000 2.940 20 T HA 0.780 5.147 4.350 0.028 0.000 0.288 20 T C 0.946 175.705 174.700 0.099 0.000 1.045 20 T CA 0.546 62.704 62.100 0.097 0.000 1.018 20 T CB 1.984 70.933 68.868 0.134 0.000 1.151 20 T HN 1.228 nan 8.240 nan 0.000 0.529 21 S N -1.318 114.430 115.700 0.080 0.000 2.847 21 S HA 0.293 4.780 4.470 0.028 0.000 0.254 21 S C 0.031 174.642 174.600 0.019 0.000 1.039 21 S CA -0.514 57.725 58.200 0.066 0.000 1.113 21 S CB -0.007 63.231 63.200 0.063 0.000 1.092 21 S HN 0.778 nan 8.310 nan 0.000 0.620 22 T N 2.799 117.327 114.554 -0.044 0.000 2.797 22 T HA 0.451 4.818 4.350 0.028 0.000 0.279 22 T C -1.573 172.901 174.700 -0.377 0.000 0.991 22 T CA -0.315 61.650 62.100 -0.225 0.000 0.979 22 T CB 0.994 69.667 68.868 -0.325 0.000 0.943 22 T HN 0.316 nan 8.240 nan 0.000 0.444 23 Y N 3.835 123.906 120.300 -0.382 0.000 2.350 23 Y HA 0.477 5.043 4.550 0.026 0.000 0.340 23 Y C -1.392 174.358 175.900 -0.250 0.000 1.006 23 Y CA -2.034 55.919 58.100 -0.245 0.000 1.166 23 Y CB 0.186 38.597 38.460 -0.082 0.000 1.168 23 Y HN 0.586 nan 8.280 nan 0.000 0.502 24 Y N 7.386 127.701 120.300 0.025 0.000 2.352 24 Y HA 0.512 5.080 4.550 0.031 0.000 0.339 24 Y C -0.970 174.713 175.900 -0.362 0.000 0.992 24 Y CA -0.896 57.155 58.100 -0.082 0.000 1.100 24 Y CB 1.120 39.715 38.460 0.226 0.000 1.192 24 Y HN 0.555 nan 8.280 nan 0.000 0.458 25 Y N -0.776 119.098 120.300 -0.710 0.000 2.592 25 Y HA 0.336 4.901 4.550 0.026 0.000 0.334 25 Y C -1.268 173.971 175.900 -1.102 0.000 1.136 25 Y CA -1.828 55.621 58.100 -1.085 0.000 1.042 25 Y CB 0.882 38.758 38.460 -0.973 0.000 1.325 25 Y HN 0.553 nan 8.280 nan 0.000 0.457 26 D N 2.746 122.679 120.400 -0.778 0.000 2.424 26 D HA -0.018 4.639 4.640 0.028 0.000 0.244 26 D C 0.686 176.967 176.300 -0.032 0.000 1.134 26 D CA 0.266 54.082 54.000 -0.307 0.000 0.881 26 D CB 1.163 41.935 40.800 -0.046 0.000 1.191 26 D HN 0.801 nan 8.370 nan 0.000 0.445 27 E N 2.089 122.236 120.200 -0.088 0.000 2.267 27 E HA -0.186 4.181 4.350 0.028 0.000 0.197 27 E C 1.851 178.493 176.600 0.071 0.000 0.998 27 E CA 0.673 57.065 56.400 -0.013 0.000 0.830 27 E CB -0.496 29.180 29.700 -0.039 0.000 0.751 27 E HN 0.543 nan 8.360 nan 0.000 0.491 28 S N 1.513 117.233 115.700 0.034 0.000 2.383 28 S HA -0.034 4.453 4.470 0.028 0.000 0.229 28 S C 1.649 176.279 174.600 0.050 0.000 1.030 28 S CA 1.202 59.407 58.200 0.008 0.000 1.002 28 S CB -0.485 62.679 63.200 -0.061 0.000 0.829 28 S HN 0.513 nan 8.310 nan 0.000 0.467 29 A N 0.460 123.371 122.820 0.151 0.000 2.799 29 A HA 0.108 4.445 4.320 0.028 0.000 0.287 29 A C 1.656 179.307 177.584 0.112 0.000 1.484 29 A CA 1.124 53.285 52.037 0.206 0.000 0.813 29 A CB -2.360 16.736 19.000 0.159 0.000 1.009 29 A HN 2.345 nan 8.150 nan 0.000 0.545 30 G N -2.132 106.710 108.800 0.070 0.000 2.148 30 G HA2 -0.261 3.716 3.960 0.028 0.000 0.254 30 G HA3 -0.261 3.716 3.960 0.028 0.000 0.254 30 G C 0.087 174.977 174.900 -0.016 0.000 0.981 30 G CA 1.360 46.473 45.100 0.022 0.000 0.670 30 G HN 2.005 nan 8.290 nan 0.000 0.528 31 Q N -0.345 119.446 119.800 -0.015 0.000 2.286 31 Q HA 0.405 4.762 4.340 0.028 0.000 0.290 31 Q C 1.619 177.600 176.000 -0.032 0.000 1.049 31 Q CA 1.671 57.460 55.803 -0.023 0.000 0.923 31 Q CB 0.000 28.730 28.738 -0.014 0.000 1.183 31 Q HN 1.689 nan 8.270 nan 0.000 0.383 32 G N 2.289 111.069 108.800 -0.033 0.000 2.176 32 G HA2 -0.301 3.676 3.960 0.028 0.000 0.253 32 G HA3 -0.301 3.676 3.960 0.028 0.000 0.253 32 G C 0.026 174.910 174.900 -0.025 0.000 0.979 32 G CA 0.349 45.434 45.100 -0.025 0.000 0.641 32 G HN 1.004 nan 8.290 nan 0.000 0.530 33 S N -1.276 114.400 115.700 -0.039 0.000 2.722 33 S HA 0.802 5.289 4.470 0.028 0.000 0.292 33 S C -0.002 174.550 174.600 -0.080 0.000 1.135 33 S CA -0.141 58.037 58.200 -0.037 0.000 1.003 33 S CB 2.622 65.803 63.200 -0.030 0.000 1.067 33 S HN 0.973 nan 8.310 nan 0.000 0.546 34 c N 1.043 119.601 118.600 -0.070 0.000 2.698 34 c HA 0.775 5.362 4.570 0.028 0.000 0.309 34 c C -0.754 173.259 174.090 -0.130 0.000 1.186 34 c CA -0.634 55.577 56.329 -0.197 0.000 1.474 34 c CB 1.144 43.619 42.510 -0.059 0.000 2.020 34 c HN 0.764 nan 8.230 nan 0.000 0.474 35 V N 2.648 122.403 119.914 -0.265 0.000 2.483 35 V HA 0.366 4.503 4.120 0.028 0.000 0.297 35 V C -1.130 174.882 176.094 -0.136 0.000 1.027 35 V CA -0.571 61.671 62.300 -0.098 0.000 0.855 35 V CB 1.077 32.851 31.823 -0.082 0.000 0.995 35 V HN 0.792 nan 8.190 nan 0.000 0.424 36 Y N 3.056 123.391 120.300 0.057 0.000 2.316 36 Y HA 0.480 5.047 4.550 0.028 0.000 0.331 36 Y C 0.346 176.276 175.900 0.050 0.000 1.083 36 Y CA -0.358 57.812 58.100 0.117 0.000 1.206 36 Y CB 1.561 40.122 38.460 0.168 0.000 1.195 36 Y HN 0.383 nan 8.280 nan 0.000 0.497 37 V N 6.221 126.229 119.914 0.156 0.000 2.313 37 V HA 0.293 4.430 4.120 0.028 0.000 0.278 37 V C -0.137 176.014 176.094 0.095 0.000 1.017 37 V CA -0.770 61.574 62.300 0.073 0.000 0.823 37 V CB 0.626 32.432 31.823 -0.028 0.000 1.010 37 V HN 0.583 nan 8.190 nan 0.000 0.443 38 I N 5.157 125.791 120.570 0.107 0.000 2.287 38 I HA 0.499 4.686 4.170 0.028 0.000 0.290 38 I C 0.148 176.307 176.117 0.069 0.000 1.069 38 I CA 0.458 61.825 61.300 0.112 0.000 1.237 38 I CB 0.554 38.627 38.000 0.122 0.000 1.418 38 I HN 0.675 nan 8.210 nan 0.000 0.481 39 D N 2.448 122.867 120.400 0.032 0.000 4.052 39 D HA 0.027 4.684 4.640 0.028 0.000 0.347 39 D C 0.694 176.949 176.300 -0.075 0.000 1.574 39 D CA 0.034 53.999 54.000 -0.058 0.000 0.972 39 D CB 1.125 41.776 40.800 -0.250 0.000 1.472 39 D HN 0.373 nan 8.370 nan 0.000 0.623 40 T N -0.741 113.666 114.554 -0.244 0.000 3.148 40 T HA 0.493 4.860 4.350 0.028 0.000 0.253 40 T C 0.987 175.601 174.700 -0.142 0.000 1.134 40 T CA 1.076 63.082 62.100 -0.158 0.000 1.051 40 T CB -0.041 68.734 68.868 -0.154 0.000 0.959 40 T HN 0.849 nan 8.240 nan 0.000 0.525 41 G N 0.704 109.425 108.800 -0.131 0.000 2.434 41 G HA2 0.142 4.119 3.960 0.028 0.000 0.671 41 G HA3 0.142 4.119 3.960 0.028 0.000 0.671 41 G C -1.354 173.462 174.900 -0.140 0.000 1.280 41 G CA -0.698 44.339 45.100 -0.105 0.000 0.975 41 G HN 0.550 nan 8.290 nan 0.000 0.510 42 I N -0.056 120.438 120.570 -0.126 0.000 2.569 42 I HA 0.341 4.528 4.170 0.028 0.000 0.290 42 I C 0.110 176.174 176.117 -0.088 0.000 1.088 42 I CA -0.632 60.575 61.300 -0.155 0.000 1.047 42 I CB 2.294 40.119 38.000 -0.292 0.000 1.237 42 I HN 0.692 nan 8.210 nan 0.000 0.421 43 E N 4.985 125.193 120.200 0.014 0.000 1.791 43 E HA 0.224 4.591 4.350 0.028 0.000 0.263 43 E C 0.988 177.701 176.600 0.188 0.000 1.213 43 E CA -0.041 56.417 56.400 0.097 0.000 0.991 43 E CB 0.805 30.593 29.700 0.146 0.000 1.068 43 E HN 0.800 nan 8.360 nan 0.000 0.417 44 A N 3.101 125.955 122.820 0.056 0.000 2.019 44 A HA -0.181 4.156 4.320 0.028 0.000 0.219 44 A C 2.106 179.805 177.584 0.191 0.000 1.164 44 A CA 1.565 53.632 52.037 0.051 0.000 0.644 44 A CB -0.331 18.655 19.000 -0.023 0.000 0.805 44 A HN 0.647 nan 8.150 nan 0.000 0.449 45 S N -1.142 114.654 115.700 0.159 0.000 2.555 45 S HA -0.077 4.410 4.470 0.028 0.000 0.230 45 S C 0.670 175.372 174.600 0.169 0.000 0.978 45 S CA 0.206 58.484 58.200 0.129 0.000 0.934 45 S CB -0.798 62.441 63.200 0.065 0.000 0.766 45 S HN 0.698 nan 8.310 nan 0.000 0.533 46 H N 3.151 122.325 119.070 0.174 0.000 3.070 46 H HA 0.150 4.722 4.556 0.027 0.000 0.313 46 H C -1.683 173.650 175.328 0.008 0.000 0.997 46 H CA -1.244 54.846 56.048 0.069 0.000 1.438 46 H CB 0.781 30.542 29.762 -0.002 0.000 1.455 46 H HN 0.064 nan 8.280 nan 0.000 0.575 47 P HA -0.211 nan 4.420 nan 0.000 0.218 47 P C 1.062 178.423 177.300 0.102 0.000 1.146 47 P CA 1.125 64.291 63.100 0.109 0.000 0.813 47 P CB 0.279 32.003 31.700 0.040 0.000 0.778 48 E N -1.739 118.541 120.200 0.134 0.000 2.265 48 E HA -0.126 4.241 4.350 0.028 0.000 0.196 48 E C 1.333 177.750 176.600 -0.306 0.000 0.996 48 E CA 0.979 57.248 56.400 -0.219 0.000 0.832 48 E CB -0.409 28.975 29.700 -0.528 0.000 0.756 48 E HN 0.378 nan 8.360 nan 0.000 0.491 49 F N 0.462 120.427 119.950 0.025 0.000 2.754 49 F HA 0.101 4.647 4.527 0.031 0.000 0.297 49 F C 0.848 176.639 175.800 -0.016 0.000 1.122 49 F CA 0.168 58.155 58.000 -0.021 0.000 1.400 49 F CB 0.019 39.005 39.000 -0.024 0.000 1.117 49 F HN -0.084 nan 8.300 nan 0.000 0.587 50 E N -0.429 119.857 120.200 0.143 0.000 2.586 50 E HA -0.272 4.095 4.350 0.028 0.000 0.259 50 E C 1.464 178.109 176.600 0.075 0.000 1.107 50 E CA 0.291 56.740 56.400 0.081 0.000 0.754 50 E CB -1.861 27.866 29.700 0.045 0.000 1.335 50 E HN 0.599 nan 8.360 nan 0.000 0.411 51 G N -0.154 108.705 108.800 0.098 0.000 2.179 51 G HA2 -0.410 3.567 3.960 0.028 0.000 0.260 51 G HA3 -0.410 3.567 3.960 0.028 0.000 0.260 51 G C 0.718 175.637 174.900 0.031 0.000 0.977 51 G CA 0.590 45.726 45.100 0.060 0.000 0.641 51 G HN 0.380 nan 8.290 nan 0.000 0.533 52 R N 0.238 120.756 120.500 0.031 0.000 2.310 52 R HA 0.513 4.870 4.340 0.028 0.000 0.202 52 R C 1.279 177.501 176.300 -0.129 0.000 0.933 52 R CA 0.740 56.817 56.100 -0.039 0.000 1.054 52 R CB 0.345 30.625 30.300 -0.033 0.000 0.985 52 R HN 0.562 nan 8.270 nan 0.000 0.489 53 A N 1.042 123.785 122.820 -0.129 0.000 2.325 53 A HA 0.532 4.869 4.320 0.028 0.000 0.333 53 A C -0.712 176.789 177.584 -0.137 0.000 1.155 53 A CA -0.409 51.461 52.037 -0.278 0.000 0.814 53 A CB 1.157 19.771 19.000 -0.642 0.000 1.206 53 A HN 0.101 nan 8.150 nan 0.000 0.482 54 Q N 0.979 120.722 119.800 -0.094 0.000 2.391 54 Q HA 0.349 4.706 4.340 0.028 0.000 0.279 54 Q C -1.358 174.649 176.000 0.013 0.000 1.028 54 Q CA -0.954 54.847 55.803 -0.004 0.000 0.836 54 Q CB 1.998 30.782 28.738 0.076 0.000 1.414 54 Q HN 0.693 nan 8.270 nan 0.000 0.397 55 M N 2.098 121.695 119.600 -0.006 0.000 2.185 55 M HA 0.114 4.612 4.480 0.028 0.000 0.357 55 M C 0.739 177.045 176.300 0.010 0.000 1.260 55 M CA 0.150 55.447 55.300 -0.005 0.000 1.124 55 M CB 0.870 33.451 32.600 -0.032 0.000 1.600 55 M HN 0.738 nan 8.290 nan 0.000 0.467 56 V N 0.323 120.254 119.914 0.029 0.000 3.604 56 V HA 0.431 4.568 4.120 0.028 0.000 0.277 56 V C 0.139 176.192 176.094 -0.068 0.000 1.399 56 V CA 0.193 62.514 62.300 0.035 0.000 1.034 56 V CB 0.225 32.113 31.823 0.107 0.000 0.824 56 V HN 0.816 nan 8.190 nan 0.000 0.439 57 K N -0.071 120.213 120.400 -0.193 0.000 2.572 57 K HA 0.646 4.983 4.320 0.028 0.000 0.263 57 K C -1.077 175.292 176.600 -0.384 0.000 0.932 57 K CA 0.433 56.422 56.287 -0.495 0.000 0.838 57 K CB 2.082 33.910 32.500 -1.119 0.000 1.366 57 K HN 0.232 nan 8.250 nan 0.000 0.425 58 T N 2.343 116.613 114.554 -0.473 0.000 2.896 58 T HA 0.512 4.879 4.350 0.028 0.000 0.297 58 T C -0.941 173.379 174.700 -0.633 0.000 1.108 58 T CA -0.292 61.607 62.100 -0.335 0.000 1.004 58 T CB 0.564 69.356 68.868 -0.126 0.000 1.159 58 T HN 0.490 nan 8.240 nan 0.000 0.499 59 Y N 1.221 121.336 120.300 -0.309 0.000 2.584 59 Y HA 0.440 5.007 4.550 0.028 0.000 0.254 59 Y C -0.343 175.018 175.900 -0.898 0.000 1.177 59 Y CA -0.551 57.200 58.100 -0.582 0.000 1.216 59 Y CB 0.384 38.452 38.460 -0.655 0.000 1.172 59 Y HN 0.506 nan 8.280 nan 0.000 0.529 60 Y N -3.221 116.918 120.300 -0.269 0.000 2.753 60 Y HA 0.244 4.811 4.550 0.029 0.000 0.324 60 Y C 0.538 176.112 175.900 -0.542 0.000 1.147 60 Y CA -1.863 55.873 58.100 -0.607 0.000 1.173 60 Y CB 0.181 38.378 38.460 -0.439 0.000 1.361 60 Y HN -0.096 nan 8.280 nan 0.000 0.545 61 Y N -0.974 119.428 120.300 0.170 0.000 2.574 61 Y HA 0.088 4.655 4.550 0.028 0.000 0.294 61 Y C 1.108 177.035 175.900 0.045 0.000 1.142 61 Y CA 0.684 58.827 58.100 0.071 0.000 1.314 61 Y CB 0.050 38.547 38.460 0.061 0.000 0.991 61 Y HN 0.279 nan 8.280 nan 0.000 0.555 62 S N -0.831 114.935 115.700 0.110 0.000 2.588 62 S HA 0.357 4.844 4.470 0.028 0.000 0.275 62 S C 0.654 175.266 174.600 0.020 0.000 1.130 62 S CA -0.291 57.944 58.200 0.059 0.000 0.855 62 S CB 1.214 64.453 63.200 0.066 0.000 1.116 62 S HN 0.142 nan 8.310 nan 0.000 0.472 63 S N 0.837 116.533 115.700 -0.007 0.000 2.575 63 S HA 0.107 4.594 4.470 0.028 0.000 0.215 63 S C 0.748 175.332 174.600 -0.027 0.000 0.966 63 S CA -0.025 58.160 58.200 -0.025 0.000 0.911 63 S CB -0.421 62.752 63.200 -0.045 0.000 0.780 63 S HN 0.932 nan 8.310 nan 0.000 0.514 64 R N 1.273 121.761 120.500 -0.019 0.000 2.570 64 R HA 0.270 4.627 4.340 0.028 0.000 0.277 64 R C -0.606 175.661 176.300 -0.055 0.000 1.039 64 R CA -0.130 55.952 56.100 -0.029 0.000 1.065 64 R CB -0.868 29.423 30.300 -0.016 0.000 0.964 64 R HN 0.356 nan 8.270 nan 0.000 0.428 65 D N 1.743 122.097 120.400 -0.076 0.000 2.402 65 D HA 0.211 4.868 4.640 0.028 0.000 0.235 65 D C 1.102 177.329 176.300 -0.122 0.000 1.226 65 D CA 0.219 54.148 54.000 -0.119 0.000 0.918 65 D CB 0.479 41.186 40.800 -0.154 0.000 1.043 65 D HN 0.802 nan 8.370 nan 0.000 0.506 66 G N 3.543 112.281 108.800 -0.104 0.000 3.233 66 G HA2 -0.132 3.845 3.960 0.028 0.000 0.227 66 G HA3 -0.132 3.845 3.960 0.028 0.000 0.227 66 G C 1.070 175.916 174.900 -0.090 0.000 1.175 66 G CA -0.281 44.771 45.100 -0.080 0.000 0.781 66 G HN 0.487 nan 8.290 nan 0.000 0.542 67 N N -0.071 118.540 118.700 -0.148 0.000 2.684 67 N HA 0.154 4.911 4.740 0.028 0.000 0.220 67 N C 1.714 176.998 175.510 -0.376 0.000 1.037 67 N CA 1.567 54.537 53.050 -0.133 0.000 0.975 67 N CB 0.572 39.024 38.487 -0.057 0.000 1.426 67 N HN 0.293 nan 8.380 nan 0.000 0.450 68 G N 0.178 108.588 108.800 -0.651 0.000 2.352 68 G HA2 -0.277 3.700 3.960 0.028 0.000 0.204 68 G HA3 -0.277 3.700 3.960 0.028 0.000 0.204 68 G C 0.921 175.200 174.900 -1.034 0.000 1.004 68 G CA 0.818 45.018 45.100 -1.501 0.000 0.648 68 G HN 0.650 nan 8.290 nan 0.000 0.491 69 H N 0.821 119.579 119.070 -0.520 0.000 2.353 69 H HA 0.163 4.735 4.556 0.028 0.000 0.300 69 H C 2.523 177.822 175.328 -0.047 0.000 1.090 69 H CA 2.691 58.665 56.048 -0.123 0.000 1.327 69 H CB -0.750 29.006 29.762 -0.010 0.000 1.383 69 H HN 0.521 nan 8.280 nan 0.000 0.508 70 G N -0.592 107.859 108.800 -0.581 0.000 2.422 70 G HA2 -0.250 3.727 3.960 0.028 0.000 0.218 70 G HA3 -0.250 3.727 3.960 0.028 0.000 0.218 70 G C 1.730 176.523 174.900 -0.178 0.000 1.146 70 G CA 1.154 46.000 45.100 -0.422 0.000 0.769 70 G HN 0.524 nan 8.290 nan 0.000 0.547 71 T N -0.349 114.109 114.554 -0.159 0.000 2.788 71 T HA -0.104 4.263 4.350 0.028 0.000 0.268 71 T C 2.010 176.768 174.700 0.098 0.000 1.044 71 T CA 1.177 63.273 62.100 -0.008 0.000 1.139 71 T CB -0.347 68.492 68.868 -0.050 0.000 0.867 71 T HN 0.389 nan 8.240 nan 0.000 0.454 72 H N 0.271 119.343 119.070 0.005 0.000 2.293 72 H HA -0.085 4.487 4.556 0.026 0.000 0.300 72 H C 2.400 177.764 175.328 0.060 0.000 1.082 72 H CA 1.646 57.763 56.048 0.116 0.000 1.308 72 H CB -0.465 29.482 29.762 0.309 0.000 1.375 72 H HN 0.347 nan 8.280 nan 0.000 0.495 73 C N 0.972 120.386 119.300 0.190 0.000 2.413 73 C HA -0.098 4.379 4.460 0.028 0.000 0.276 73 C C 3.236 178.233 174.990 0.012 0.000 1.236 73 C CA 1.040 60.117 59.018 0.099 0.000 1.735 73 C CB -1.280 26.509 27.740 0.081 0.000 2.031 73 C HN 0.697 nan 8.230 nan 0.000 0.474 74 A N 0.812 123.638 122.820 0.010 0.000 1.940 74 A HA 0.023 4.360 4.320 0.028 0.000 0.219 74 A C 2.398 180.070 177.584 0.147 0.000 1.176 74 A CA 2.132 54.168 52.037 -0.002 0.000 0.631 74 A CB -1.219 17.694 19.000 -0.146 0.000 0.814 74 A HN 0.578 nan 8.150 nan 0.000 0.446 75 G N -1.240 107.667 108.800 0.180 0.000 2.422 75 G HA2 -0.153 3.824 3.960 0.028 0.000 0.218 75 G HA3 -0.153 3.824 3.960 0.028 0.000 0.218 75 G C 1.539 176.391 174.900 -0.080 0.000 1.146 75 G CA 1.615 46.742 45.100 0.045 0.000 0.769 75 G HN 0.439 nan 8.290 nan 0.000 0.547 76 T N 0.674 115.128 114.554 -0.167 0.000 2.904 76 T HA -0.045 4.322 4.350 0.028 0.000 0.267 76 T C 2.562 177.104 174.700 -0.264 0.000 1.059 76 T CA 0.990 62.914 62.100 -0.293 0.000 1.137 76 T CB -0.078 68.561 68.868 -0.380 0.000 0.879 76 T HN 0.080 nan 8.240 nan 0.000 0.467 77 V N 0.700 120.527 119.914 -0.146 0.000 2.270 77 V HA 0.046 4.183 4.120 0.028 0.000 0.245 77 V C 2.297 178.333 176.094 -0.097 0.000 1.043 77 V CA 1.998 64.231 62.300 -0.112 0.000 1.014 77 V CB -0.595 31.184 31.823 -0.073 0.000 0.645 77 V HN 0.605 nan 8.190 nan 0.000 0.447 78 G N -0.717 108.057 108.800 -0.043 0.000 4.399 78 G HA2 0.176 4.153 3.960 0.028 0.000 0.268 78 G HA3 0.176 4.153 3.960 0.028 0.000 0.268 78 G C 0.273 175.197 174.900 0.040 0.000 1.038 78 G CA 0.593 45.681 45.100 -0.022 0.000 0.811 78 G HN 0.534 nan 8.290 nan 0.000 0.408 79 S N -0.378 115.340 115.700 0.030 0.000 2.584 79 S HA 0.284 4.771 4.470 0.028 0.000 0.270 79 S C 1.423 175.940 174.600 -0.139 0.000 1.346 79 S CA -0.240 57.910 58.200 -0.083 0.000 1.018 79 S CB 2.079 65.126 63.200 -0.254 0.000 0.899 79 S HN 0.280 nan 8.310 nan 0.000 0.542 80 R N 0.585 120.989 120.500 -0.160 0.000 2.081 80 R HA -0.104 4.253 4.340 0.028 0.000 0.235 80 R C 1.650 177.807 176.300 -0.239 0.000 1.131 80 R CA 2.077 58.085 56.100 -0.154 0.000 0.960 80 R CB -0.888 29.343 30.300 -0.115 0.000 0.856 80 R HN 0.854 nan 8.270 nan 0.000 0.436 81 T N -0.966 113.338 114.554 -0.416 0.000 2.983 81 T HA 0.011 4.378 4.350 0.028 0.000 0.250 81 T C 0.727 174.994 174.700 -0.721 0.000 1.037 81 T CA 0.776 62.477 62.100 -0.664 0.000 1.142 81 T CB -0.019 68.193 68.868 -1.092 0.000 0.876 81 T HN 0.286 nan 8.240 nan 0.000 0.455 82 Y N 1.236 121.418 120.300 -0.196 0.000 2.458 82 Y HA 0.520 5.084 4.550 0.022 0.000 0.256 82 Y C 1.397 177.123 175.900 -0.290 0.000 1.159 82 Y CA -1.220 56.736 58.100 -0.240 0.000 1.261 82 Y CB 0.048 38.347 38.460 -0.269 0.000 1.119 82 Y HN 0.122 nan 8.280 nan 0.000 0.524 83 G N -0.510 108.178 108.800 -0.188 0.000 2.410 83 G HA2 0.411 4.388 3.960 0.028 0.000 0.330 83 G HA3 0.411 4.388 3.960 0.028 0.000 0.330 83 G C 0.545 175.285 174.900 -0.266 0.000 1.142 83 G CA -0.396 44.579 45.100 -0.209 0.000 0.902 83 G HN 0.008 nan 8.290 nan 0.000 0.491 84 V N 1.372 121.120 119.914 -0.277 0.000 2.323 84 V HA 0.082 4.219 4.120 0.028 0.000 0.244 84 V C 1.902 177.912 176.094 -0.140 0.000 1.041 84 V CA 2.012 64.162 62.300 -0.249 0.000 1.025 84 V CB -0.357 31.341 31.823 -0.208 0.000 0.656 84 V HN 0.819 nan 8.190 nan 0.000 0.451 85 A N -0.264 122.495 122.820 -0.102 0.000 2.654 85 A HA 0.412 4.749 4.320 0.028 0.000 0.345 85 A C 0.838 178.382 177.584 -0.066 0.000 1.368 85 A CA -0.449 51.568 52.037 -0.034 0.000 0.895 85 A CB 0.149 19.162 19.000 0.021 0.000 1.143 85 A HN 0.394 nan 8.150 nan 0.000 0.490 86 K N 0.354 120.689 120.400 -0.108 0.000 2.525 86 K HA -0.010 4.327 4.320 0.028 0.000 0.192 86 K C 0.403 176.980 176.600 -0.039 0.000 1.029 86 K CA 0.865 57.095 56.287 -0.096 0.000 1.029 86 K CB 0.156 32.569 32.500 -0.146 0.000 0.814 86 K HN 0.406 nan 8.250 nan 0.000 0.503 87 K N -0.197 120.190 120.400 -0.022 0.000 2.469 87 K HA 0.084 4.421 4.320 0.028 0.000 0.204 87 K C 0.004 176.579 176.600 -0.041 0.000 1.047 87 K CA -0.038 56.239 56.287 -0.017 0.000 1.072 87 K CB 1.373 33.875 32.500 0.004 0.000 0.863 87 K HN -0.097 nan 8.250 nan 0.000 0.530 88 T N 0.991 115.510 114.554 -0.059 0.000 2.813 88 T HA 0.099 4.466 4.350 0.028 0.000 0.297 88 T C -0.260 174.337 174.700 -0.171 0.000 1.036 88 T CA -0.224 61.813 62.100 -0.104 0.000 1.044 88 T CB 0.487 69.292 68.868 -0.104 0.000 0.993 88 T HN -0.005 nan 8.240 nan 0.000 0.535 89 Q N 2.526 122.162 119.800 -0.273 0.000 2.256 89 Q HA 0.424 4.781 4.340 0.028 0.000 0.254 89 Q C -0.688 174.876 176.000 -0.726 0.000 0.916 89 Q CA -0.246 55.283 55.803 -0.457 0.000 0.932 89 Q CB 1.537 29.975 28.738 -0.500 0.000 1.207 89 Q HN 0.552 nan 8.270 nan 0.000 0.426 90 L N 3.251 124.065 121.223 -0.682 0.000 2.322 90 L HA 0.501 4.858 4.340 0.028 0.000 0.281 90 L C -0.845 175.630 176.870 -0.659 0.000 1.014 90 L CA -0.581 53.879 54.840 -0.632 0.000 0.815 90 L CB 0.734 42.521 42.059 -0.454 0.000 1.247 90 L HN 0.389 nan 8.230 nan 0.000 0.421 91 F N 0.913 120.662 119.950 -0.335 0.000 2.477 91 F HA 0.568 5.113 4.527 0.030 0.000 0.335 91 F C 0.768 176.479 175.800 -0.149 0.000 1.130 91 F CA -1.207 56.603 58.000 -0.316 0.000 0.948 91 F CB 1.791 40.404 39.000 -0.646 0.000 1.154 91 F HN 0.368 nan 8.300 nan 0.000 0.439 92 G N 1.957 110.807 108.800 0.084 0.000 2.338 92 G HA2 0.543 4.520 3.960 0.028 0.000 0.298 92 G HA3 0.543 4.520 3.960 0.028 0.000 0.298 92 G C -1.367 173.598 174.900 0.109 0.000 1.140 92 G CA -0.545 44.584 45.100 0.048 0.000 0.860 92 G HN 0.452 nan 8.290 nan 0.000 0.470 93 V N 2.811 122.803 119.914 0.131 0.000 2.380 93 V HA 0.301 4.438 4.120 0.028 0.000 0.286 93 V C 0.212 176.366 176.094 0.100 0.000 1.015 93 V CA -0.982 61.389 62.300 0.118 0.000 0.834 93 V CB 1.480 33.443 31.823 0.235 0.000 1.009 93 V HN 0.796 nan 8.190 nan 0.000 0.428 94 K N 3.885 124.331 120.400 0.077 0.000 2.183 94 K HA 0.277 4.614 4.320 0.028 0.000 0.272 94 K C 0.822 177.624 176.600 0.336 0.000 1.113 94 K CA -0.178 56.192 56.287 0.138 0.000 0.949 94 K CB 0.851 33.409 32.500 0.096 0.000 1.365 94 K HN 0.682 nan 8.250 nan 0.000 0.420 95 V N 2.168 122.253 119.914 0.285 0.000 3.590 95 V HA 0.233 4.370 4.120 0.028 0.000 0.265 95 V C 0.303 176.609 176.094 0.353 0.000 1.239 95 V CA -0.040 62.435 62.300 0.292 0.000 1.117 95 V CB -0.369 31.514 31.823 0.101 0.000 0.818 95 V HN 0.413 nan 8.190 nan 0.000 0.451 96 L N 2.461 123.812 121.223 0.215 0.000 2.329 96 L HA 0.567 4.924 4.340 0.028 0.000 0.279 96 L C -0.053 176.644 176.870 -0.289 0.000 1.014 96 L CA -0.850 54.022 54.840 0.052 0.000 0.814 96 L CB 1.595 43.712 42.059 0.097 0.000 1.257 96 L HN 0.296 nan 8.230 nan 0.000 0.424 97 D N -0.067 120.018 120.400 -0.526 0.000 2.380 97 D HA -0.017 4.640 4.640 0.028 0.000 0.254 97 D C 0.301 176.414 176.300 -0.312 0.000 1.288 97 D CA -0.379 53.174 54.000 -0.745 0.000 1.008 97 D CB 0.610 41.046 40.800 -0.607 0.000 1.099 97 D HN 0.368 nan 8.370 nan 0.000 0.537 98 D N -1.550 118.710 120.400 -0.233 0.000 2.371 98 D HA -0.052 4.605 4.640 0.028 0.000 0.221 98 D C 0.569 176.833 176.300 -0.060 0.000 0.986 98 D CA 0.544 54.474 54.000 -0.116 0.000 0.899 98 D CB -0.461 40.291 40.800 -0.081 0.000 0.902 98 D HN 0.446 nan 8.370 nan 0.000 0.530 99 N N -0.522 118.139 118.700 -0.065 0.000 2.336 99 N HA 0.148 4.905 4.740 0.028 0.000 0.189 99 N C 1.136 176.630 175.510 -0.027 0.000 1.113 99 N CA 0.382 53.413 53.050 -0.032 0.000 0.858 99 N CB 0.820 39.290 38.487 -0.028 0.000 0.970 99 N HN 0.078 nan 8.380 nan 0.000 0.471 100 G N 0.120 108.906 108.800 -0.023 0.000 2.143 100 G HA2 -0.261 3.716 3.960 0.028 0.000 0.249 100 G HA3 -0.261 3.716 3.960 0.028 0.000 0.249 100 G C -0.122 174.768 174.900 -0.016 0.000 0.981 100 G CA 0.038 45.142 45.100 0.008 0.000 0.665 100 G HN 0.303 nan 8.290 nan 0.000 0.528 101 S N -0.656 115.026 115.700 -0.031 0.000 2.593 101 S HA 0.867 5.354 4.470 0.028 0.000 0.297 101 S C 0.348 174.957 174.600 0.015 0.000 1.112 101 S CA 0.025 58.214 58.200 -0.019 0.000 1.043 101 S CB 2.129 65.315 63.200 -0.024 0.000 1.054 101 S HN 1.622 nan 8.310 nan 0.000 0.516 102 G N 1.175 109.993 108.800 0.030 0.000 2.766 102 G HA2 0.508 4.485 3.960 0.028 0.000 0.297 102 G HA3 0.508 4.485 3.960 0.028 0.000 0.297 102 G C -1.859 173.052 174.900 0.018 0.000 1.431 102 G CA -0.934 44.218 45.100 0.087 0.000 1.042 102 G HN 0.506 nan 8.290 nan 0.000 0.542 103 Q N 1.077 120.892 119.800 0.024 0.000 2.364 103 Q HA 0.247 4.604 4.340 0.028 0.000 0.267 103 Q C 0.542 176.568 176.000 0.044 0.000 0.999 103 Q CA -0.563 55.230 55.803 -0.016 0.000 0.886 103 Q CB 0.978 29.710 28.738 -0.010 0.000 1.243 103 Q HN 0.559 nan 8.270 nan 0.000 0.415 104 Y N 0.832 121.108 120.300 -0.040 0.000 2.193 104 Y HA -0.265 4.302 4.550 0.028 0.000 0.285 104 Y C 2.426 178.274 175.900 -0.086 0.000 1.166 104 Y CA 1.484 59.550 58.100 -0.056 0.000 1.181 104 Y CB -0.588 37.842 38.460 -0.050 0.000 0.976 104 Y HN 0.788 nan 8.280 nan 0.000 0.520 105 S N -1.117 114.626 115.700 0.071 0.000 2.382 105 S HA -0.172 4.315 4.470 0.028 0.000 0.228 105 S C 2.110 176.631 174.600 -0.131 0.000 1.027 105 S CA 1.892 60.074 58.200 -0.030 0.000 0.991 105 S CB -0.328 62.853 63.200 -0.033 0.000 0.823 105 S HN 0.523 nan 8.310 nan 0.000 0.469 106 T N 2.064 116.513 114.554 -0.176 0.000 2.812 106 T HA 0.127 4.494 4.350 0.028 0.000 0.264 106 T C 1.692 176.151 174.700 -0.401 0.000 1.042 106 T CA 1.247 63.099 62.100 -0.413 0.000 1.140 106 T CB -0.277 68.362 68.868 -0.381 0.000 0.870 106 T HN 0.389 nan 8.240 nan 0.000 0.445 107 I N 0.698 121.182 120.570 -0.145 0.000 2.208 107 I HA -0.154 4.033 4.170 0.028 0.000 0.245 107 I C 2.186 178.249 176.117 -0.088 0.000 1.097 107 I CA 1.326 62.589 61.300 -0.062 0.000 1.363 107 I CB -0.388 37.659 38.000 0.078 0.000 1.051 107 I HN 0.221 nan 8.210 nan 0.000 0.413 108 I N 0.707 121.219 120.570 -0.097 0.000 2.179 108 I HA -0.297 3.890 4.170 0.028 0.000 0.242 108 I C 2.810 178.874 176.117 -0.087 0.000 1.088 108 I CA 1.388 62.631 61.300 -0.095 0.000 1.357 108 I CB -0.473 37.470 38.000 -0.096 0.000 1.051 108 I HN 0.186 nan 8.210 nan 0.000 0.409 109 A N 0.860 123.592 122.820 -0.148 0.000 1.908 109 A HA -0.173 4.165 4.320 0.028 0.000 0.218 109 A C 2.427 180.022 177.584 0.018 0.000 1.181 109 A CA 2.027 54.001 52.037 -0.105 0.000 0.627 109 A CB -1.475 17.384 19.000 -0.235 0.000 0.818 109 A HN 0.484 nan 8.150 nan 0.000 0.445 110 G N -0.883 107.866 108.800 -0.085 0.000 2.422 110 G HA2 -0.204 3.773 3.960 0.028 0.000 0.218 110 G HA3 -0.204 3.773 3.960 0.028 0.000 0.218 110 G C 1.645 176.645 174.900 0.167 0.000 1.146 110 G CA 1.144 46.334 45.100 0.150 0.000 0.769 110 G HN 0.470 nan 8.290 nan 0.000 0.547 111 M N 0.480 120.112 119.600 0.053 0.000 2.099 111 M HA -0.035 4.462 4.480 0.028 0.000 0.262 111 M C 2.084 178.384 176.300 -0.000 0.000 1.067 111 M CA 1.346 56.654 55.300 0.013 0.000 1.124 111 M CB -0.311 32.275 32.600 -0.023 0.000 1.353 111 M HN 0.063 nan 8.290 nan 0.000 0.410 112 D N 0.043 120.453 120.400 0.017 0.000 2.178 112 D HA -0.146 4.511 4.640 0.028 0.000 0.201 112 D C 1.660 177.972 176.300 0.020 0.000 0.980 112 D CA 1.077 55.079 54.000 0.004 0.000 0.842 112 D CB -0.323 40.482 40.800 0.009 0.000 0.948 112 D HN 0.297 nan 8.370 nan 0.000 0.472 113 F N 1.494 121.428 119.950 -0.027 0.000 2.095 113 F HA -0.245 4.299 4.527 0.028 0.000 0.298 113 F C 2.171 177.903 175.800 -0.114 0.000 1.104 113 F CA 1.183 59.167 58.000 -0.027 0.000 1.232 113 F CB -0.242 38.790 39.000 0.054 0.000 0.987 113 F HN -0.221 nan 8.300 nan 0.000 0.475 114 V N 0.833 120.623 119.914 -0.207 0.000 2.343 114 V HA -0.318 3.819 4.120 0.028 0.000 0.247 114 V C 2.786 178.570 176.094 -0.515 0.000 1.051 114 V CA 1.747 63.696 62.300 -0.585 0.000 1.036 114 V CB -1.627 29.840 31.823 -0.593 0.000 0.654 114 V HN 0.534 nan 8.190 nan 0.000 0.451 115 A N -0.782 121.859 122.820 -0.299 0.000 1.940 115 A HA -0.250 4.087 4.320 0.028 0.000 0.219 115 A C 2.551 180.004 177.584 -0.217 0.000 1.176 115 A CA 2.406 54.317 52.037 -0.211 0.000 0.631 115 A CB -0.624 18.298 19.000 -0.130 0.000 0.814 115 A HN 0.499 nan 8.150 nan 0.000 0.446 116 S N -0.840 114.700 115.700 -0.267 0.000 2.388 116 S HA -0.133 4.354 4.470 0.028 0.000 0.223 116 S C 1.788 176.192 174.600 -0.328 0.000 1.034 116 S CA 1.355 59.404 58.200 -0.252 0.000 0.963 116 S CB -0.391 62.677 63.200 -0.220 0.000 0.827 116 S HN 0.611 nan 8.310 nan 0.000 0.481 117 D N 1.361 121.419 120.400 -0.570 0.000 2.221 117 D HA -0.159 4.498 4.640 0.028 0.000 0.204 117 D C 1.996 178.146 176.300 -0.250 0.000 0.982 117 D CA 1.406 55.065 54.000 -0.569 0.000 0.857 117 D CB -0.147 40.030 40.800 -1.038 0.000 0.934 117 D HN 0.687 nan 8.370 nan 0.000 0.475 118 K N -0.202 120.096 120.400 -0.170 0.000 2.211 118 K HA -0.145 4.192 4.320 0.028 0.000 0.204 118 K C 1.341 177.924 176.600 -0.029 0.000 1.047 118 K CA 1.502 57.798 56.287 0.016 0.000 0.935 118 K CB -0.433 32.093 32.500 0.043 0.000 0.728 118 K HN 0.164 nan 8.250 nan 0.000 0.452 119 N N 0.582 119.233 118.700 -0.083 0.000 2.550 119 N HA -0.025 4.732 4.740 0.028 0.000 0.186 119 N C 0.554 176.023 175.510 -0.068 0.000 1.110 119 N CA 0.392 53.402 53.050 -0.066 0.000 0.912 119 N CB 0.086 38.529 38.487 -0.073 0.000 0.968 119 N HN 0.259 nan 8.380 nan 0.000 0.448 120 N N 0.216 118.858 118.700 -0.095 0.000 2.203 120 N HA 0.108 4.865 4.740 0.028 0.000 0.207 120 N C -0.528 174.920 175.510 -0.102 0.000 1.130 120 N CA 0.230 53.222 53.050 -0.096 0.000 0.861 120 N CB 0.548 38.963 38.487 -0.120 0.000 1.005 120 N HN 0.102 nan 8.380 nan 0.000 0.507 121 R N 0.336 120.789 120.500 -0.078 0.000 2.854 121 R HA 0.351 4.708 4.340 0.028 0.000 0.271 121 R C -0.675 175.647 176.300 0.038 0.000 0.996 121 R CA -0.721 55.349 56.100 -0.049 0.000 0.961 121 R CB 0.539 30.778 30.300 -0.102 0.000 1.182 121 R HN -0.115 nan 8.270 nan 0.000 0.479 122 N N 0.134 118.880 118.700 0.078 0.000 2.462 122 N HA 0.232 4.989 4.740 0.028 0.000 0.242 122 N C -1.092 174.470 175.510 0.087 0.000 1.010 122 N CA -0.064 53.026 53.050 0.067 0.000 0.939 122 N CB 0.447 38.962 38.487 0.047 0.000 1.127 122 N HN 0.439 nan 8.380 nan 0.000 0.509 123 c N 4.740 123.382 118.600 0.071 0.000 3.471 123 c HA 0.265 4.852 4.570 0.028 0.000 0.191 123 c C -1.082 173.028 174.090 0.033 0.000 1.480 123 c CA -0.921 55.446 56.329 0.063 0.000 1.281 123 c CB 0.566 43.142 42.510 0.109 0.000 1.898 123 c HN 0.621 nan 8.230 nan 0.000 0.533 124 P HA -0.141 nan 4.420 nan 0.000 0.219 124 P C 1.263 178.560 177.300 -0.004 0.000 1.146 124 P CA 1.511 64.614 63.100 0.005 0.000 0.808 124 P CB 0.276 31.976 31.700 -0.001 0.000 0.779 125 K N -0.672 119.723 120.400 -0.008 0.000 2.400 125 K HA 0.300 4.637 4.320 0.028 0.000 0.194 125 K C 1.332 177.923 176.600 -0.014 0.000 1.033 125 K CA 0.597 56.871 56.287 -0.021 0.000 1.021 125 K CB 0.183 32.662 32.500 -0.035 0.000 0.808 125 K HN 0.285 nan 8.250 nan 0.000 0.505 126 G N -0.130 108.674 108.800 0.006 0.000 2.347 126 G HA2 -0.003 3.974 3.960 0.028 0.000 0.477 126 G HA3 -0.003 3.974 3.960 0.028 0.000 0.477 126 G C -1.629 173.299 174.900 0.047 0.000 1.349 126 G CA -0.931 44.181 45.100 0.020 0.000 1.000 126 G HN -0.125 nan 8.290 nan 0.000 0.605 127 V N -0.324 119.632 119.914 0.070 0.000 2.656 127 V HA 0.797 4.934 4.120 0.028 0.000 0.307 127 V C 0.097 176.261 176.094 0.116 0.000 1.051 127 V CA -0.763 61.614 62.300 0.128 0.000 0.893 127 V CB 1.653 33.583 31.823 0.178 0.000 0.999 127 V HN 1.018 nan 8.190 nan 0.000 0.426 128 V N 2.415 122.416 119.914 0.145 0.000 2.914 128 V HA 0.944 5.082 4.120 0.028 0.000 0.314 128 V C -0.026 176.180 176.094 0.186 0.000 1.084 128 V CA -0.615 61.757 62.300 0.121 0.000 0.963 128 V CB 2.091 33.961 31.823 0.078 0.000 1.025 128 V HN 1.065 nan 8.190 nan 0.000 0.432 129 A N 1.797 124.698 122.820 0.135 0.000 2.356 129 A HA 0.808 5.145 4.320 0.028 0.000 0.310 129 A C -0.514 177.131 177.584 0.101 0.000 1.075 129 A CA -0.500 51.626 52.037 0.148 0.000 0.746 129 A CB 1.867 20.921 19.000 0.089 0.000 1.221 129 A HN 0.721 nan 8.150 nan 0.000 0.443 130 S N 1.884 117.646 115.700 0.104 0.000 2.474 130 S HA 0.625 5.112 4.470 0.028 0.000 0.321 130 S C -0.915 173.734 174.600 0.081 0.000 1.080 130 S CA -0.387 57.860 58.200 0.077 0.000 1.106 130 S CB -0.043 63.193 63.200 0.059 0.000 0.984 130 S HN 0.566 nan 8.310 nan 0.000 0.464 131 L N 4.647 125.916 121.223 0.075 0.000 2.387 131 L HA 0.376 4.733 4.340 0.028 0.000 0.259 131 L C 0.079 177.004 176.870 0.091 0.000 1.050 131 L CA -0.285 54.603 54.840 0.081 0.000 0.922 131 L CB 1.369 43.466 42.059 0.063 0.000 1.280 131 L HN 0.529 nan 8.230 nan 0.000 0.449 132 S N 4.499 120.271 115.700 0.121 0.000 3.965 132 S HA 0.497 4.984 4.470 0.028 0.000 0.195 132 S C -0.274 174.424 174.600 0.163 0.000 1.449 132 S CA -0.409 57.878 58.200 0.145 0.000 0.965 132 S CB -0.560 62.755 63.200 0.192 0.000 1.459 132 S HN 0.411 nan 8.310 nan 0.000 0.476 133 L N -2.010 119.278 121.223 0.108 0.000 2.892 133 L HA 1.081 5.438 4.340 0.028 0.000 0.269 133 L C -0.371 176.553 176.870 0.090 0.000 1.058 133 L CA -0.798 54.099 54.840 0.095 0.000 0.923 133 L CB 0.706 42.844 42.059 0.131 0.000 1.518 133 L HN 0.236 nan 8.230 nan 0.000 0.402 134 G N -2.292 106.575 108.800 0.112 0.000 2.328 134 G HA2 0.665 4.642 3.960 0.028 0.000 0.299 134 G HA3 0.665 4.642 3.960 0.028 0.000 0.299 134 G C -1.062 173.959 174.900 0.202 0.000 1.435 134 G CA 0.241 45.442 45.100 0.170 0.000 0.865 134 G HN 1.528 nan 8.290 nan 0.000 0.601 135 G N -1.508 107.490 108.800 0.330 0.000 2.753 135 G HA2 0.836 4.813 3.960 0.028 0.000 0.303 135 G HA3 0.836 4.813 3.960 0.028 0.000 0.303 135 G C 0.368 175.512 174.900 0.406 0.000 1.242 135 G CA 0.494 45.772 45.100 0.297 0.000 0.810 135 G HN 1.698 nan 8.290 nan 0.000 0.515 136 G N -1.454 107.507 108.800 0.269 0.000 2.636 136 G HA2 0.396 4.373 3.960 0.028 0.000 0.246 136 G HA3 0.396 4.373 3.960 0.028 0.000 0.246 136 G C -0.282 174.723 174.900 0.175 0.000 1.216 136 G CA -0.154 45.026 45.100 0.133 0.000 0.854 136 G HN 0.754 nan 8.290 nan 0.000 0.572 137 Y N 0.578 120.854 120.300 -0.039 0.000 2.810 137 Y HA 0.289 4.856 4.550 0.028 0.000 0.332 137 Y C 0.639 176.546 175.900 0.012 0.000 1.243 137 Y CA 1.006 59.090 58.100 -0.025 0.000 1.537 137 Y CB 0.536 38.954 38.460 -0.071 0.000 1.265 137 Y HN 0.464 nan 8.280 nan 0.000 0.572 138 S N 3.860 119.069 115.700 -0.819 0.000 2.720 138 S HA 0.265 4.752 4.470 0.028 0.000 0.278 138 S C 0.481 174.601 174.600 -0.799 0.000 1.172 138 S CA -0.218 57.618 58.200 -0.606 0.000 1.019 138 S CB 0.625 63.544 63.200 -0.468 0.000 1.049 138 S HN 0.898 nan 8.310 nan 0.000 0.483 139 S N 3.829 119.212 115.700 -0.527 0.000 2.399 139 S HA -0.085 4.402 4.470 0.028 0.000 0.231 139 S C 1.745 176.207 174.600 -0.229 0.000 1.022 139 S CA 1.576 59.601 58.200 -0.292 0.000 0.983 139 S CB -0.586 62.598 63.200 -0.027 0.000 0.803 139 S HN 0.601 nan 8.310 nan 0.000 0.480 140 S N 1.247 116.816 115.700 -0.218 0.000 2.383 140 S HA 0.029 4.516 4.470 0.028 0.000 0.227 140 S C 1.944 176.400 174.600 -0.240 0.000 1.026 140 S CA 1.087 59.179 58.200 -0.181 0.000 0.981 140 S CB -0.489 62.628 63.200 -0.137 0.000 0.818 140 S HN 0.434 nan 8.310 nan 0.000 0.472 141 V N 2.800 122.485 119.914 -0.382 0.000 2.358 141 V HA -0.152 3.985 4.120 0.028 0.000 0.246 141 V C 2.087 178.009 176.094 -0.287 0.000 1.047 141 V CA 1.566 63.611 62.300 -0.425 0.000 1.035 141 V CB -0.838 30.525 31.823 -0.767 0.000 0.658 141 V HN 0.382 nan 8.190 nan 0.000 0.452 142 N N 0.060 118.582 118.700 -0.297 0.000 2.104 142 N HA -0.160 4.597 4.740 0.028 0.000 0.190 142 N C 2.131 177.568 175.510 -0.122 0.000 1.024 142 N CA 1.806 54.743 53.050 -0.188 0.000 0.853 142 N CB -0.581 37.796 38.487 -0.184 0.000 1.008 142 N HN 0.420 nan 8.380 nan 0.000 0.424 143 S N -0.018 115.608 115.700 -0.124 0.000 2.382 143 S HA -0.012 4.475 4.470 0.028 0.000 0.228 143 S C 1.922 176.477 174.600 -0.076 0.000 1.027 143 S CA 1.198 59.349 58.200 -0.081 0.000 0.991 143 S CB -0.288 62.868 63.200 -0.074 0.000 0.823 143 S HN 0.394 nan 8.310 nan 0.000 0.469 144 A N 1.363 124.125 122.820 -0.097 0.000 1.902 144 A HA 0.184 4.521 4.320 0.028 0.000 0.217 144 A C 2.478 180.022 177.584 -0.067 0.000 1.181 144 A CA 1.864 53.852 52.037 -0.081 0.000 0.623 144 A CB -1.411 17.531 19.000 -0.096 0.000 0.818 144 A HN 0.757 nan 8.150 nan 0.000 0.443 145 A N -0.147 122.629 122.820 -0.073 0.000 1.902 145 A HA 0.146 4.483 4.320 0.028 0.000 0.217 145 A C 2.500 180.061 177.584 -0.038 0.000 1.181 145 A CA 2.128 54.135 52.037 -0.051 0.000 0.623 145 A CB -1.005 17.965 19.000 -0.050 0.000 0.818 145 A HN 1.073 nan 8.150 nan 0.000 0.443 146 A N -0.244 122.552 122.820 -0.040 0.000 1.902 146 A HA -0.165 4.172 4.320 0.028 0.000 0.217 146 A C 2.253 179.821 177.584 -0.027 0.000 1.181 146 A CA 1.503 53.524 52.037 -0.027 0.000 0.623 146 A CB -0.459 18.527 19.000 -0.024 0.000 0.818 146 A HN 0.557 nan 8.150 nan 0.000 0.443 147 R N -1.232 119.247 120.500 -0.036 0.000 2.073 147 R HA -0.108 4.250 4.340 0.028 0.000 0.234 147 R C 2.126 178.402 176.300 -0.040 0.000 1.134 147 R CA 1.396 57.474 56.100 -0.036 0.000 0.952 147 R CB -0.631 29.645 30.300 -0.041 0.000 0.850 147 R HN 0.481 nan 8.270 nan 0.000 0.433 148 L N 1.504 122.700 121.223 -0.045 0.000 2.012 148 L HA -0.238 4.119 4.340 0.028 0.000 0.210 148 L C 2.427 179.274 176.870 -0.039 0.000 1.073 148 L CA 1.923 56.731 54.840 -0.053 0.000 0.748 148 L CB -0.682 41.345 42.059 -0.054 0.000 0.891 148 L HN 0.083 nan 8.230 nan 0.000 0.431 149 Q N -0.309 119.477 119.800 -0.024 0.000 2.061 149 Q HA -0.200 4.157 4.340 0.028 0.000 0.204 149 Q C 2.364 178.357 176.000 -0.012 0.000 0.984 149 Q CA 2.572 58.369 55.803 -0.011 0.000 0.846 149 Q CB -0.531 28.205 28.738 -0.003 0.000 0.902 149 Q HN 0.742 nan 8.270 nan 0.000 0.421 150 S N -0.516 115.175 115.700 -0.015 0.000 2.400 150 S HA -0.196 4.292 4.470 0.028 0.000 0.232 150 S C 1.989 176.578 174.600 -0.019 0.000 1.025 150 S CA 1.380 59.571 58.200 -0.014 0.000 0.993 150 S CB -0.949 62.241 63.200 -0.016 0.000 0.808 150 S HN 0.533 nan 8.310 nan 0.000 0.478 151 S N 0.892 116.575 115.700 -0.028 0.000 2.555 151 S HA 0.342 4.829 4.470 0.028 0.000 0.230 151 S C 1.444 176.027 174.600 -0.028 0.000 0.978 151 S CA 0.599 58.778 58.200 -0.035 0.000 0.934 151 S CB -0.740 62.427 63.200 -0.055 0.000 0.766 151 S HN 1.705 nan 8.310 nan 0.000 0.533 152 G N -0.388 108.401 108.800 -0.018 0.000 2.151 152 G HA2 -0.102 3.875 3.960 0.028 0.000 0.156 152 G HA3 -0.102 3.875 3.960 0.028 0.000 0.156 152 G C -0.337 174.564 174.900 0.002 0.000 1.017 152 G CA -0.253 44.843 45.100 -0.007 0.000 0.686 152 G HN 0.691 nan 8.290 nan 0.000 0.503 153 V N 1.885 121.799 119.914 -0.001 0.000 2.495 153 V HA 0.655 4.792 4.120 0.028 0.000 0.298 153 V C 0.683 176.791 176.094 0.023 0.000 1.031 153 V CA -1.021 61.288 62.300 0.015 0.000 0.871 153 V CB 1.830 33.647 31.823 -0.010 0.000 0.988 153 V HN 0.426 nan 8.190 nan 0.000 0.432 154 M N 5.859 125.483 119.600 0.040 0.000 2.350 154 M HA 0.277 4.774 4.480 0.028 0.000 0.338 154 M C -0.947 175.381 176.300 0.046 0.000 1.559 154 M CA 0.270 55.595 55.300 0.043 0.000 1.217 154 M CB 0.573 33.203 32.600 0.050 0.000 1.808 154 M HN 0.443 nan 8.290 nan 0.000 0.458 155 V N 5.923 125.859 119.914 0.036 0.000 2.364 155 V HA 0.578 4.715 4.120 0.028 0.000 0.272 155 V C 0.305 176.423 176.094 0.039 0.000 1.036 155 V CA -0.778 61.543 62.300 0.034 0.000 0.880 155 V CB 0.783 32.616 31.823 0.017 0.000 0.991 155 V HN 0.902 nan 8.190 nan 0.000 0.460 156 A N 5.481 128.329 122.820 0.047 0.000 2.303 156 A HA 0.877 5.214 4.320 0.028 0.000 0.320 156 A C -0.461 177.149 177.584 0.044 0.000 1.192 156 A CA -0.527 51.538 52.037 0.046 0.000 0.821 156 A CB 1.522 20.555 19.000 0.055 0.000 1.188 156 A HN 1.316 nan 8.150 nan 0.000 0.492 157 V N -0.013 119.921 119.914 0.035 0.000 2.823 157 V HA 0.915 5.052 4.120 0.028 0.000 0.312 157 V C 0.247 176.358 176.094 0.028 0.000 1.072 157 V CA -0.526 61.795 62.300 0.036 0.000 0.937 157 V CB 1.219 33.059 31.823 0.028 0.000 1.013 157 V HN 1.710 nan 8.190 nan 0.000 0.430 158 A N 2.905 125.747 122.820 0.037 0.000 2.477 158 A HA 0.702 5.039 4.320 0.028 0.000 0.246 158 A C 1.467 179.052 177.584 0.001 0.000 1.078 158 A CA 0.244 52.297 52.037 0.027 0.000 0.770 158 A CB 0.693 19.717 19.000 0.041 0.000 1.011 158 A HN 2.143 nan 8.150 nan 0.000 0.494 159 A N 2.105 124.909 122.820 -0.027 0.000 2.014 159 A HA 0.455 4.792 4.320 0.028 0.000 0.218 159 A C 1.472 179.002 177.584 -0.090 0.000 1.163 159 A CA 1.576 53.579 52.037 -0.055 0.000 0.652 159 A CB -0.848 18.092 19.000 -0.101 0.000 0.808 159 A HN 2.840 nan 8.150 nan 0.000 0.449 160 G N -1.588 107.164 108.800 -0.079 0.000 2.539 160 G HA2 0.017 3.994 3.960 0.028 0.000 0.686 160 G HA3 0.017 3.994 3.960 0.028 0.000 0.686 160 G C -0.788 174.062 174.900 -0.083 0.000 1.258 160 G CA -0.242 44.758 45.100 -0.168 0.000 0.846 160 G HN 0.229 nan 8.290 nan 0.000 0.647 161 N N 0.907 119.556 118.700 -0.086 0.000 2.458 161 N HA 0.169 4.926 4.740 0.028 0.000 0.274 161 N C 0.793 176.325 175.510 0.037 0.000 1.242 161 N CA -0.365 52.728 53.050 0.072 0.000 0.904 161 N CB 0.318 38.768 38.487 -0.061 0.000 1.206 161 N HN 0.528 nan 8.380 nan 0.000 0.510 162 N N 0.723 119.383 118.700 -0.067 0.000 2.236 162 N HA 0.000 4.757 4.740 0.028 0.000 0.196 162 N C -0.057 175.482 175.510 0.049 0.000 1.114 162 N CA -0.049 52.977 53.050 -0.040 0.000 0.859 162 N CB 0.330 38.728 38.487 -0.148 0.000 0.982 162 N HN 0.365 nan 8.380 nan 0.000 0.493 163 N N 0.679 119.435 118.700 0.094 0.000 2.714 163 N HA -0.236 4.521 4.740 0.028 0.000 0.252 163 N C -0.838 174.785 175.510 0.189 0.000 1.014 163 N CA 0.203 53.367 53.050 0.189 0.000 0.735 163 N CB -0.519 38.085 38.487 0.195 0.000 0.924 163 N HN 0.339 nan 8.380 nan 0.000 0.540 164 A N 0.119 122.859 122.820 -0.134 0.000 2.564 164 A HA 0.408 4.745 4.320 0.028 0.000 0.288 164 A C -0.989 176.094 177.584 -0.834 0.000 1.164 164 A CA -0.635 51.230 52.037 -0.286 0.000 0.712 164 A CB 1.234 20.256 19.000 0.037 0.000 1.303 164 A HN 0.309 nan 8.150 nan 0.000 0.418 165 D N 0.951 121.041 120.400 -0.518 0.000 2.401 165 D HA 0.337 4.994 4.640 0.028 0.000 0.254 165 D C 1.215 177.491 176.300 -0.040 0.000 1.192 165 D CA 0.739 54.536 54.000 -0.338 0.000 0.885 165 D CB 1.443 42.223 40.800 -0.032 0.000 1.147 165 D HN 0.577 nan 8.370 nan 0.000 0.478 166 A N 4.656 127.456 122.820 -0.035 0.000 2.216 166 A HA -0.162 4.175 4.320 0.028 0.000 0.214 166 A C 1.963 179.665 177.584 0.197 0.000 1.160 166 A CA 0.886 53.013 52.037 0.149 0.000 0.725 166 A CB -0.294 18.728 19.000 0.037 0.000 0.784 166 A HN 0.748 nan 8.150 nan 0.000 0.472 167 R N -0.101 120.461 120.500 0.104 0.000 2.200 167 R HA -0.091 4.266 4.340 0.028 0.000 0.234 167 R C 0.799 177.129 176.300 0.049 0.000 1.127 167 R CA 2.018 58.160 56.100 0.070 0.000 0.989 167 R CB -0.779 29.532 30.300 0.018 0.000 0.869 167 R HN 0.531 nan 8.270 nan 0.000 0.459 168 N N -0.974 117.718 118.700 -0.013 0.000 2.268 168 N HA 0.108 4.865 4.740 0.028 0.000 0.204 168 N C -1.159 174.062 175.510 -0.481 0.000 1.124 168 N CA -0.177 52.721 53.050 -0.253 0.000 0.838 168 N CB 0.337 38.580 38.487 -0.406 0.000 0.994 168 N HN 0.157 nan 8.380 nan 0.000 0.489 169 Y N -0.917 119.467 120.300 0.141 0.000 2.545 169 Y HA 0.520 5.088 4.550 0.030 0.000 0.348 169 Y C -0.185 175.770 175.900 0.091 0.000 1.002 169 Y CA -1.036 57.133 58.100 0.116 0.000 1.039 169 Y CB 1.928 40.427 38.460 0.064 0.000 1.271 169 Y HN -0.272 nan 8.280 nan 0.000 0.467 170 S N 2.390 118.205 115.700 0.191 0.000 2.536 170 S HA 0.340 4.827 4.470 0.028 0.000 0.287 170 S C -2.428 172.193 174.600 0.034 0.000 1.101 170 S CA -1.292 56.912 58.200 0.006 0.000 0.950 170 S CB 2.119 65.170 63.200 -0.249 0.000 1.056 170 S HN 0.479 nan 8.310 nan 0.000 0.481 171 P HA 0.149 nan 4.420 nan 0.000 0.249 171 P C 0.979 178.287 177.300 0.014 0.000 1.241 171 P CA 0.109 63.184 63.100 -0.041 0.000 0.781 171 P CB -0.150 31.522 31.700 -0.047 0.000 1.088 172 A N 1.760 124.616 122.820 0.059 0.000 1.958 172 A HA -0.218 4.119 4.320 0.028 0.000 0.221 172 A C 2.301 179.928 177.584 0.072 0.000 1.178 172 A CA 2.512 54.588 52.037 0.065 0.000 0.642 172 A CB -1.485 17.568 19.000 0.089 0.000 0.816 172 A HN 0.426 nan 8.150 nan 0.000 0.453 173 S N -0.576 115.187 115.700 0.105 0.000 2.603 173 S HA 0.084 4.571 4.470 0.028 0.000 0.220 173 S C 0.569 175.228 174.600 0.098 0.000 0.967 173 S CA 0.503 58.779 58.200 0.127 0.000 0.920 173 S CB -0.211 63.125 63.200 0.227 0.000 0.773 173 S HN 0.504 nan 8.310 nan 0.000 0.529 174 E N 3.165 123.396 120.200 0.052 0.000 2.328 174 E HA 0.231 4.598 4.350 0.028 0.000 0.265 174 E C -1.877 174.742 176.600 0.033 0.000 1.057 174 E CA -2.316 54.103 56.400 0.031 0.000 0.916 174 E CB 0.846 30.542 29.700 -0.007 0.000 0.993 174 E HN 0.104 nan 8.360 nan 0.000 0.446 175 P HA -0.127 nan 4.420 nan 0.000 0.218 175 P C 0.790 178.106 177.300 0.026 0.000 1.149 175 P CA 1.335 64.454 63.100 0.033 0.000 0.817 175 P CB 0.175 31.895 31.700 0.033 0.000 0.785 176 S N -1.664 114.048 115.700 0.020 0.000 2.562 176 S HA 0.080 4.567 4.470 0.028 0.000 0.221 176 S C 0.861 175.471 174.600 0.017 0.000 0.975 176 S CA -0.031 58.179 58.200 0.017 0.000 0.918 176 S CB -1.293 61.914 63.200 0.011 0.000 0.772 176 S HN 0.055 nan 8.310 nan 0.000 0.531 177 V N -1.890 118.034 119.914 0.016 0.000 3.096 177 V HA 0.609 4.746 4.120 0.028 0.000 0.319 177 V C 0.186 176.294 176.094 0.023 0.000 1.082 177 V CA -1.462 60.849 62.300 0.018 0.000 1.022 177 V CB 0.911 32.741 31.823 0.011 0.000 1.103 177 V HN 0.256 nan 8.190 nan 0.000 0.455 178 c N 2.278 120.894 118.600 0.027 0.000 2.256 178 c HA 0.622 5.210 4.570 0.028 0.000 0.333 178 c C 0.717 174.816 174.090 0.015 0.000 1.183 178 c CA 0.107 56.453 56.329 0.028 0.000 1.692 178 c CB -0.996 41.539 42.510 0.042 0.000 2.274 178 c HN 1.012 nan 8.230 nan 0.000 0.509 179 T N 5.309 119.862 114.554 -0.001 0.000 2.743 179 T HA 0.405 4.772 4.350 0.028 0.000 0.293 179 T C -0.215 174.440 174.700 -0.075 0.000 0.945 179 T CA -0.204 61.883 62.100 -0.023 0.000 1.030 179 T CB 0.894 69.752 68.868 -0.018 0.000 0.912 179 T HN 0.481 nan 8.240 nan 0.000 0.483 180 V N 3.462 123.327 119.914 -0.081 0.000 2.357 180 V HA 0.649 4.786 4.120 0.028 0.000 0.284 180 V C 0.865 176.836 176.094 -0.205 0.000 1.018 180 V CA -0.837 61.388 62.300 -0.125 0.000 0.841 180 V CB 1.429 33.238 31.823 -0.023 0.000 0.991 180 V HN 1.001 nan 8.190 nan 0.000 0.437 181 G N 3.032 111.526 108.800 -0.511 0.000 2.547 181 G HA2 0.704 4.681 3.960 0.028 0.000 0.291 181 G HA3 0.704 4.681 3.960 0.028 0.000 0.291 181 G C -0.398 174.443 174.900 -0.098 0.000 1.211 181 G CA -0.158 44.603 45.100 -0.566 0.000 0.950 181 G HN 1.075 nan 8.290 nan 0.000 0.504 182 A N -0.189 122.757 122.820 0.210 0.000 2.350 182 A HA 0.805 5.142 4.320 0.028 0.000 0.324 182 A C 0.236 178.012 177.584 0.320 0.000 1.118 182 A CA -0.120 52.086 52.037 0.282 0.000 0.783 182 A CB 1.412 20.575 19.000 0.271 0.000 1.236 182 A HN 1.608 nan 8.150 nan 0.000 0.457 183 S N 0.828 116.688 115.700 0.266 0.000 2.638 183 S HA 0.790 5.277 4.470 0.028 0.000 0.302 183 S C -0.773 173.970 174.600 0.238 0.000 1.096 183 S CA -0.458 57.844 58.200 0.170 0.000 0.953 183 S CB 1.597 64.885 63.200 0.145 0.000 1.107 183 S HN 0.855 nan 8.310 nan 0.000 0.503 184 D N -0.511 119.939 120.400 0.083 0.000 2.494 184 D HA 0.319 4.976 4.640 0.028 0.000 0.259 184 D C 0.902 176.860 176.300 -0.570 0.000 1.109 184 D CA -1.117 52.836 54.000 -0.078 0.000 1.040 184 D CB 0.663 41.413 40.800 -0.084 0.000 1.175 184 D HN 0.549 nan 8.370 nan 0.000 0.584 185 R N -0.682 119.009 120.500 -1.349 0.000 2.285 185 R HA -0.108 4.249 4.340 0.028 0.000 0.213 185 R C 0.086 175.768 176.300 -1.030 0.000 1.068 185 R CA 0.785 55.795 56.100 -1.816 0.000 1.004 185 R CB -0.240 28.794 30.300 -2.110 0.000 0.873 185 R HN 0.548 nan 8.270 nan 0.000 0.467 186 Y N 0.685 120.759 120.300 -0.377 0.000 2.571 186 Y HA 0.219 4.778 4.550 0.015 0.000 0.275 186 Y C -0.200 175.609 175.900 -0.152 0.000 1.179 186 Y CA -0.672 57.299 58.100 -0.214 0.000 1.242 186 Y CB 0.411 38.765 38.460 -0.176 0.000 1.126 186 Y HN 0.076 nan 8.280 nan 0.000 0.524 187 D N 0.370 120.728 120.400 -0.071 0.000 2.945 187 D HA -0.213 4.444 4.640 0.028 0.000 0.225 187 D C -0.161 176.103 176.300 -0.060 0.000 1.158 187 D CA 0.592 54.566 54.000 -0.044 0.000 0.805 187 D CB -0.894 39.887 40.800 -0.032 0.000 1.098 187 D HN 0.415 nan 8.370 nan 0.000 0.426 188 R N 0.320 120.790 120.500 -0.051 0.000 2.404 188 R HA 0.407 4.764 4.340 0.028 0.000 0.291 188 R C 0.832 177.067 176.300 -0.108 0.000 1.025 188 R CA -0.818 55.236 56.100 -0.076 0.000 0.991 188 R CB 1.357 31.628 30.300 -0.048 0.000 1.053 188 R HN 0.049 nan 8.270 nan 0.000 0.479 189 R N 1.527 121.932 120.500 -0.158 0.000 2.537 189 R HA -0.024 4.333 4.340 0.028 0.000 0.281 189 R C -0.572 175.650 176.300 -0.131 0.000 0.988 189 R CA 0.313 56.322 56.100 -0.151 0.000 1.077 189 R CB 0.450 30.667 30.300 -0.139 0.000 0.932 189 R HN 0.572 nan 8.270 nan 0.000 0.409 190 S N 2.391 117.985 115.700 -0.177 0.000 2.558 190 S HA -0.074 4.413 4.470 0.028 0.000 0.288 190 S C 1.452 175.746 174.600 -0.511 0.000 1.318 190 S CA 0.076 58.008 58.200 -0.446 0.000 1.056 190 S CB 1.272 63.950 63.200 -0.871 0.000 0.853 190 S HN 0.828 nan 8.310 nan 0.000 0.505 191 S N 2.209 117.674 115.700 -0.391 0.000 2.419 191 S HA -0.158 4.329 4.470 0.028 0.000 0.233 191 S C 1.302 175.857 174.600 -0.076 0.000 1.016 191 S CA 1.128 59.239 58.200 -0.147 0.000 0.974 191 S CB -0.655 62.539 63.200 -0.011 0.000 0.786 191 S HN 0.827 nan 8.310 nan 0.000 0.492 192 F N 1.414 121.415 119.950 0.084 0.000 2.776 192 F HA 0.509 5.051 4.527 0.025 0.000 0.300 192 F C 0.891 176.738 175.800 0.079 0.000 1.116 192 F CA -0.723 57.318 58.000 0.068 0.000 1.375 192 F CB -0.870 38.154 39.000 0.040 0.000 1.109 192 F HN 0.101 nan 8.300 nan 0.000 0.585 193 S N 1.642 117.260 115.700 -0.137 0.000 2.533 193 S HA 0.119 4.606 4.470 0.028 0.000 0.282 193 S C 0.245 174.946 174.600 0.169 0.000 1.304 193 S CA -0.453 57.798 58.200 0.085 0.000 1.063 193 S CB -0.316 62.926 63.200 0.071 0.000 0.881 193 S HN 0.501 nan 8.310 nan 0.000 0.493 194 N N 2.117 120.858 118.700 0.068 0.000 2.326 194 N HA 0.367 5.124 4.740 0.028 0.000 0.239 194 N C -0.633 174.906 175.510 0.050 0.000 1.301 194 N CA 0.234 53.231 53.050 -0.089 0.000 0.909 194 N CB 0.325 38.695 38.487 -0.195 0.000 1.156 194 N HN 0.742 nan 8.380 nan 0.000 0.462 195 Y N -2.894 117.461 120.300 0.092 0.000 2.967 195 Y HA 0.777 5.344 4.550 0.028 0.000 0.311 195 Y C 0.012 175.972 175.900 0.101 0.000 1.555 195 Y CA -0.864 57.312 58.100 0.127 0.000 1.084 195 Y CB 0.652 39.216 38.460 0.174 0.000 1.508 195 Y HN 0.720 nan 8.280 nan 0.000 0.457 196 G N -0.167 108.866 108.800 0.389 0.000 2.423 196 G HA2 0.166 4.143 3.960 0.028 0.000 0.684 196 G HA3 0.166 4.143 3.960 0.028 0.000 0.684 196 G C 0.334 175.326 174.900 0.153 0.000 1.309 196 G CA -0.078 45.170 45.100 0.247 0.000 0.950 196 G HN 1.584 nan 8.290 nan 0.000 0.587 197 S N -1.333 114.435 115.700 0.114 0.000 2.400 197 S HA -0.103 4.384 4.470 0.028 0.000 0.232 197 S C 2.338 176.975 174.600 0.061 0.000 1.025 197 S CA 2.333 60.579 58.200 0.077 0.000 0.993 197 S CB -0.076 63.162 63.200 0.062 0.000 0.808 197 S HN 1.896 nan 8.310 nan 0.000 0.478 198 V N 0.659 120.607 119.914 0.058 0.000 3.141 198 V HA 0.231 4.368 4.120 0.028 0.000 0.265 198 V C 0.602 176.712 176.094 0.026 0.000 1.126 198 V CA 0.411 62.738 62.300 0.045 0.000 1.141 198 V CB -0.717 31.138 31.823 0.053 0.000 0.743 198 V HN 0.404 nan 8.190 nan 0.000 0.492 199 L N 0.981 122.215 121.223 0.018 0.000 2.456 199 L HA 0.173 4.530 4.340 0.028 0.000 0.272 199 L C 1.283 178.148 176.870 -0.007 0.000 1.189 199 L CA 0.967 55.786 54.840 -0.035 0.000 0.846 199 L CB 0.457 42.464 42.059 -0.087 0.000 1.111 199 L HN 0.233 nan 8.230 nan 0.000 0.475 200 D N 2.000 122.383 120.400 -0.028 0.000 2.422 200 D HA 0.241 4.898 4.640 0.028 0.000 0.218 200 D C -0.079 176.240 176.300 0.032 0.000 1.047 200 D CA 0.544 54.552 54.000 0.014 0.000 0.885 200 D CB 1.319 42.132 40.800 0.021 0.000 1.035 200 D HN 0.255 nan 8.370 nan 0.000 0.502 201 I N -0.605 119.952 120.570 -0.022 0.000 2.897 201 I HA 0.281 4.468 4.170 0.028 0.000 0.299 201 I C -2.023 174.042 176.117 -0.086 0.000 1.527 201 I CA -0.691 60.638 61.300 0.047 0.000 0.979 201 I CB 1.908 39.948 38.000 0.066 0.000 1.360 201 I HN -0.351 nan 8.210 nan 0.000 0.495 202 F N 3.413 123.397 119.950 0.056 0.000 2.492 202 F HA 0.883 5.427 4.527 0.028 0.000 0.327 202 F C 0.759 176.584 175.800 0.042 0.000 1.079 202 F CA -0.178 57.853 58.000 0.052 0.000 0.967 202 F CB 2.216 41.242 39.000 0.044 0.000 1.169 202 F HN 0.500 nan 8.300 nan 0.000 0.472 203 G N 1.261 110.175 108.800 0.190 0.000 2.680 203 G HA2 0.615 4.592 3.960 0.028 0.000 0.290 203 G HA3 0.615 4.592 3.960 0.028 0.000 0.290 203 G C -3.266 171.624 174.900 -0.016 0.000 1.355 203 G CA -2.074 43.058 45.100 0.053 0.000 0.903 203 G HN 0.225 nan 8.290 nan 0.000 0.474 204 P HA 0.197 nan 4.420 nan 0.000 0.263 204 P C 0.641 177.849 177.300 -0.154 0.000 1.195 204 P CA 0.585 63.454 63.100 -0.385 0.000 0.762 204 P CB 1.206 32.149 31.700 -1.261 0.000 0.799 205 G N 1.785 110.700 108.800 0.191 0.000 3.314 205 G HA2 0.045 4.022 3.960 0.028 0.000 0.230 205 G HA3 0.045 4.022 3.960 0.028 0.000 0.230 205 G C -0.137 175.029 174.900 0.444 0.000 1.058 205 G CA 0.117 45.401 45.100 0.307 0.000 0.926 205 G HN 0.415 nan 8.290 nan 0.000 0.564 206 T N 1.576 116.432 114.554 0.503 0.000 2.767 206 T HA 0.483 4.850 4.350 0.028 0.000 0.284 206 T C 0.374 175.372 174.700 0.497 0.000 0.973 206 T CA 0.096 62.474 62.100 0.465 0.000 0.996 206 T CB 1.328 70.387 68.868 0.320 0.000 0.927 206 T HN 0.239 nan 8.240 nan 0.000 0.456 207 S N 2.402 118.310 115.700 0.346 0.000 3.766 207 S HA -0.108 4.379 4.470 0.028 0.000 0.416 207 S C -0.056 174.776 174.600 0.386 0.000 0.902 207 S CA -0.147 58.239 58.200 0.310 0.000 1.283 207 S CB -1.175 62.179 63.200 0.258 0.000 0.891 207 S HN 0.574 nan 8.310 nan 0.000 0.556 208 I N 1.932 122.661 120.570 0.265 0.000 2.307 208 I HA 0.349 4.536 4.170 0.028 0.000 0.289 208 I C 0.266 176.495 176.117 0.187 0.000 1.021 208 I CA -0.730 60.681 61.300 0.184 0.000 1.224 208 I CB 1.049 39.185 38.000 0.226 0.000 1.376 208 I HN 0.387 nan 8.210 nan 0.000 0.470 209 L N 6.617 127.878 121.223 0.062 0.000 2.319 209 L HA 0.485 4.842 4.340 0.028 0.000 0.280 209 L C 0.238 176.908 176.870 -0.334 0.000 1.099 209 L CA 1.057 55.859 54.840 -0.063 0.000 0.828 209 L CB 0.923 42.959 42.059 -0.039 0.000 1.150 209 L HN 0.736 nan 8.230 nan 0.000 0.442 210 S N 1.611 116.946 115.700 -0.608 0.000 2.727 210 S HA 0.617 5.104 4.470 0.028 0.000 0.278 210 S C -0.774 173.370 174.600 -0.759 0.000 1.186 210 S CA -0.086 57.556 58.200 -0.929 0.000 0.836 210 S CB 0.852 63.362 63.200 -1.149 0.000 1.186 210 S HN 0.886 nan 8.310 nan 0.000 0.499 211 T N 0.543 114.758 114.554 -0.565 0.000 2.903 211 T HA 0.373 4.740 4.350 0.028 0.000 0.314 211 T C -0.392 174.377 174.700 0.114 0.000 1.078 211 T CA -0.214 61.682 62.100 -0.341 0.000 1.114 211 T CB 0.326 68.816 68.868 -0.630 0.000 0.987 211 T HN 0.546 nan 8.240 nan 0.000 0.548 212 W N 2.313 123.614 121.300 0.002 0.000 3.047 212 W HA 0.498 5.177 4.660 0.032 0.000 0.341 212 W C -0.445 176.175 176.519 0.168 0.000 1.225 212 W CA -1.657 55.750 57.345 0.103 0.000 1.150 212 W CB 1.619 31.130 29.460 0.086 0.000 1.470 212 W HN 0.926 nan 8.180 nan 0.000 0.578 213 I N 0.706 121.154 120.570 -0.203 0.000 3.060 213 I HA 0.496 4.683 4.170 0.028 0.000 0.285 213 I C 1.131 177.312 176.117 0.106 0.000 1.190 213 I CA 0.989 62.248 61.300 -0.069 0.000 1.363 213 I CB 0.171 38.031 38.000 -0.234 0.000 1.396 213 I HN 0.758 nan 8.210 nan 0.000 0.607 214 G N 2.282 111.115 108.800 0.055 0.000 2.160 214 G HA2 -0.044 3.933 3.960 0.028 0.000 0.251 214 G HA3 -0.044 3.933 3.960 0.028 0.000 0.251 214 G C 0.953 175.848 174.900 -0.008 0.000 1.008 214 G CA 0.316 45.440 45.100 0.041 0.000 0.724 214 G HN 2.263 nan 8.290 nan 0.000 0.514 215 G N -1.573 107.173 108.800 -0.091 0.000 2.221 215 G HA2 0.106 4.083 3.960 0.028 0.000 0.265 215 G HA3 0.106 4.083 3.960 0.028 0.000 0.265 215 G C 0.767 175.544 174.900 -0.205 0.000 1.041 215 G CA 1.552 46.374 45.100 -0.463 0.000 0.807 215 G HN 2.410 nan 8.290 nan 0.000 0.502 216 S N -1.322 114.469 115.700 0.151 0.000 2.776 216 S HA 0.938 5.425 4.470 0.028 0.000 0.306 216 S C 0.062 174.839 174.600 0.295 0.000 1.114 216 S CA 0.473 58.798 58.200 0.208 0.000 0.973 216 S CB 2.441 65.760 63.200 0.199 0.000 1.250 216 S HN 1.686 nan 8.310 nan 0.000 0.549 217 T N -1.795 112.842 114.554 0.140 0.000 2.864 217 T HA 0.822 5.189 4.350 0.028 0.000 0.299 217 T C -1.002 173.668 174.700 -0.050 0.000 1.166 217 T CA -0.851 61.248 62.100 -0.001 0.000 1.007 217 T CB 1.787 70.553 68.868 -0.171 0.000 1.219 217 T HN 0.871 nan 8.240 nan 0.000 0.506 218 R N -0.035 120.411 120.500 -0.090 0.000 2.594 218 R HA 0.617 4.974 4.340 0.028 0.000 0.265 218 R C -1.496 174.786 176.300 -0.030 0.000 1.070 218 R CA -0.361 55.644 56.100 -0.159 0.000 0.909 218 R CB 2.307 32.383 30.300 -0.374 0.000 1.243 218 R HN 0.858 nan 8.270 nan 0.000 0.455 219 S N 4.473 120.130 115.700 -0.071 0.000 2.429 219 S HA 0.721 5.208 4.470 0.028 0.000 0.302 219 S C -0.237 174.310 174.600 -0.087 0.000 1.115 219 S CA -0.599 57.610 58.200 0.015 0.000 1.095 219 S CB 0.085 63.303 63.200 0.029 0.000 0.987 219 S HN 0.454 nan 8.310 nan 0.000 0.474 220 I N 1.113 121.622 120.570 -0.102 0.000 3.264 220 I HA 0.783 4.970 4.170 0.028 0.000 0.315 220 I C -0.698 175.388 176.117 -0.051 0.000 1.154 220 I CA -0.941 60.251 61.300 -0.180 0.000 0.962 220 I CB 2.112 39.894 38.000 -0.363 0.000 1.265 220 I HN 0.410 nan 8.210 nan 0.000 0.463 221 S N 0.235 115.892 115.700 -0.071 0.000 2.542 221 S HA 0.983 5.470 4.470 0.028 0.000 0.293 221 S C -0.304 174.174 174.600 -0.202 0.000 1.089 221 S CA -0.353 57.850 58.200 0.005 0.000 0.961 221 S CB 1.751 65.004 63.200 0.088 0.000 1.062 221 S HN 1.315 nan 8.310 nan 0.000 0.483 222 G N 0.323 109.088 108.800 -0.059 0.000 2.340 222 G HA2 0.302 4.279 3.960 0.028 0.000 0.300 222 G HA3 0.302 4.279 3.960 0.028 0.000 0.300 222 G C 0.335 175.369 174.900 0.224 0.000 1.488 222 G CA -0.026 44.948 45.100 -0.209 0.000 0.878 222 G HN 0.713 nan 8.290 nan 0.000 0.618 223 T N -1.808 112.901 114.554 0.259 0.000 2.977 223 T HA -0.035 4.333 4.350 0.028 0.000 0.271 223 T C 2.291 177.070 174.700 0.131 0.000 1.105 223 T CA 2.243 64.469 62.100 0.211 0.000 1.116 223 T CB -0.115 68.840 68.868 0.146 0.000 0.878 223 T HN 0.471 nan 8.240 nan 0.000 0.509 224 S N 1.124 116.880 115.700 0.093 0.000 2.419 224 S HA 0.014 4.501 4.470 0.028 0.000 0.235 224 S C 1.731 176.426 174.600 0.158 0.000 1.019 224 S CA 1.275 59.542 58.200 0.111 0.000 0.982 224 S CB -0.378 62.873 63.200 0.087 0.000 0.789 224 S HN 0.399 nan 8.310 nan 0.000 0.490 225 M N 0.450 120.158 119.600 0.179 0.000 2.394 225 M HA 0.303 4.800 4.480 0.028 0.000 0.266 225 M C 2.128 178.603 176.300 0.292 0.000 1.098 225 M CA 0.645 56.087 55.300 0.236 0.000 1.149 225 M CB -0.677 32.074 32.600 0.252 0.000 1.369 225 M HN 0.258 nan 8.290 nan 0.000 0.450 226 A N -0.561 122.404 122.820 0.241 0.000 1.897 226 A HA -0.106 4.231 4.320 0.028 0.000 0.215 226 A C 2.244 179.942 177.584 0.191 0.000 1.181 226 A CA 2.075 54.237 52.037 0.210 0.000 0.620 226 A CB -1.201 17.886 19.000 0.145 0.000 0.821 226 A HN 0.429 nan 8.150 nan 0.000 0.443 227 T N 1.005 115.643 114.554 0.140 0.000 2.635 227 T HA -0.109 4.258 4.350 0.028 0.000 0.267 227 T C -0.255 174.501 174.700 0.094 0.000 1.040 227 T CA 1.889 64.050 62.100 0.101 0.000 1.156 227 T CB -1.197 67.722 68.868 0.085 0.000 0.863 227 T HN 0.500 nan 8.240 nan 0.000 0.430 228 P HA -0.090 nan 4.420 nan 0.000 0.223 228 P C 1.163 178.438 177.300 -0.042 0.000 1.151 228 P CA 1.179 64.283 63.100 0.006 0.000 0.787 228 P CB -0.205 31.477 31.700 -0.030 0.000 0.788 229 H N -0.302 118.752 119.070 -0.027 0.000 2.353 229 H HA -0.047 4.525 4.556 0.027 0.000 0.300 229 H C 2.030 177.345 175.328 -0.021 0.000 1.090 229 H CA 1.243 57.254 56.048 -0.063 0.000 1.327 229 H CB -0.556 29.153 29.762 -0.088 0.000 1.383 229 H HN -0.003 nan 8.280 nan 0.000 0.508 230 V N 1.064 121.063 119.914 0.142 0.000 2.358 230 V HA -0.201 3.936 4.120 0.028 0.000 0.246 230 V C 2.822 178.967 176.094 0.084 0.000 1.047 230 V CA 1.354 63.719 62.300 0.107 0.000 1.035 230 V CB -0.881 30.999 31.823 0.094 0.000 0.658 230 V HN 0.440 nan 8.190 nan 0.000 0.452 231 A N 0.655 123.513 122.820 0.064 0.000 1.877 231 A HA -0.105 4.232 4.320 0.028 0.000 0.216 231 A C 2.430 180.039 177.584 0.041 0.000 1.186 231 A CA 2.013 54.081 52.037 0.052 0.000 0.620 231 A CB -1.282 17.743 19.000 0.042 0.000 0.822 231 A HN 0.516 nan 8.150 nan 0.000 0.443 232 G N -0.295 108.512 108.800 0.012 0.000 2.418 232 G HA2 -0.145 3.832 3.960 0.028 0.000 0.217 232 G HA3 -0.145 3.832 3.960 0.028 0.000 0.217 232 G C 1.488 176.423 174.900 0.058 0.000 1.158 232 G CA 1.211 46.311 45.100 -0.000 0.000 0.771 232 G HN 0.489 nan 8.290 nan 0.000 0.545 233 L N 1.472 122.737 121.223 0.070 0.000 2.012 233 L HA 0.103 4.460 4.340 0.028 0.000 0.210 233 L C 3.063 180.050 176.870 0.194 0.000 1.073 233 L CA 2.210 57.129 54.840 0.131 0.000 0.748 233 L CB -0.830 41.303 42.059 0.123 0.000 0.891 233 L HN 0.238 nan 8.230 nan 0.000 0.431 234 A N -0.406 122.496 122.820 0.137 0.000 1.883 234 A HA -0.166 4.171 4.320 0.028 0.000 0.217 234 A C 2.474 180.111 177.584 0.089 0.000 1.186 234 A CA 2.174 54.279 52.037 0.113 0.000 0.624 234 A CB -1.306 17.747 19.000 0.087 0.000 0.822 234 A HN 0.606 nan 8.150 nan 0.000 0.444 235 A N -1.396 121.474 122.820 0.083 0.000 1.883 235 A HA -0.147 4.190 4.320 0.028 0.000 0.217 235 A C 2.165 179.792 177.584 0.071 0.000 1.186 235 A CA 1.773 53.843 52.037 0.054 0.000 0.624 235 A CB -0.944 18.074 19.000 0.031 0.000 0.822 235 A HN 0.840 nan 8.150 nan 0.000 0.444 236 Y N 0.535 120.830 120.300 -0.008 0.000 2.128 236 Y HA -0.202 4.367 4.550 0.031 0.000 0.284 236 Y C 1.909 177.806 175.900 -0.005 0.000 1.154 236 Y CA 2.089 60.187 58.100 -0.004 0.000 1.149 236 Y CB -0.303 38.167 38.460 0.017 0.000 0.976 236 Y HN 0.212 nan 8.280 nan 0.000 0.505 237 L N -0.601 120.651 121.223 0.048 0.000 2.141 237 L HA -0.214 4.143 4.340 0.028 0.000 0.209 237 L C 2.463 179.231 176.870 -0.169 0.000 1.094 237 L CA 1.383 56.166 54.840 -0.094 0.000 0.763 237 L CB -0.446 41.629 42.059 0.027 0.000 0.908 237 L HN 0.337 nan 8.230 nan 0.000 0.437 238 M N -0.556 118.983 119.600 -0.101 0.000 2.132 238 M HA -0.161 4.336 4.480 0.028 0.000 0.263 238 M C 2.449 178.683 176.300 -0.111 0.000 1.065 238 M CA 2.254 57.496 55.300 -0.098 0.000 1.122 238 M CB -0.615 31.957 32.600 -0.047 0.000 1.365 238 M HN 0.384 nan 8.290 nan 0.000 0.411 239 T N -0.623 113.859 114.554 -0.120 0.000 2.788 239 T HA -0.121 4.246 4.350 0.028 0.000 0.268 239 T C 1.669 176.272 174.700 -0.162 0.000 1.044 239 T CA 1.082 63.106 62.100 -0.126 0.000 1.139 239 T CB -0.760 68.036 68.868 -0.120 0.000 0.867 239 T HN 0.368 nan 8.240 nan 0.000 0.454 240 L N 0.849 121.927 121.223 -0.241 0.000 2.465 240 L HA 0.215 4.572 4.340 0.028 0.000 0.224 240 L C 2.185 178.966 176.870 -0.149 0.000 1.145 240 L CA 0.693 55.402 54.840 -0.219 0.000 0.834 240 L CB -0.846 41.034 42.059 -0.299 0.000 0.944 240 L HN 0.678 nan 8.230 nan 0.000 0.451 241 G N -0.273 108.441 108.800 -0.144 0.000 2.143 241 G HA2 -0.272 3.705 3.960 0.028 0.000 0.248 241 G HA3 -0.272 3.705 3.960 0.028 0.000 0.248 241 G C 0.998 175.809 174.900 -0.149 0.000 0.991 241 G CA 0.292 45.320 45.100 -0.119 0.000 0.689 241 G HN 0.249 nan 8.290 nan 0.000 0.522 242 K N -0.631 119.636 120.400 -0.221 0.000 2.305 242 K HA 0.150 4.487 4.320 0.028 0.000 0.199 242 K C 1.147 177.432 176.600 -0.526 0.000 1.047 242 K CA 1.310 57.394 56.287 -0.338 0.000 0.976 242 K CB 0.358 32.621 32.500 -0.395 0.000 0.765 242 K HN 0.502 nan 8.250 nan 0.000 0.474 243 T N -0.382 113.933 114.554 -0.397 0.000 2.711 243 T HA 0.281 4.648 4.350 0.028 0.000 0.302 243 T C -1.418 173.192 174.700 -0.149 0.000 1.373 243 T CA -0.536 61.375 62.100 -0.315 0.000 1.000 243 T CB 1.677 70.287 68.868 -0.430 0.000 1.483 243 T HN 0.222 nan 8.240 nan 0.000 0.499 244 T N -1.043 113.463 114.554 -0.080 0.000 2.864 244 T HA 0.754 5.121 4.350 0.028 0.000 0.289 244 T C 1.494 176.188 174.700 -0.010 0.000 1.082 244 T CA -0.008 62.069 62.100 -0.039 0.000 1.009 244 T CB 1.026 69.880 68.868 -0.024 0.000 1.234 244 T HN 0.804 nan 8.240 nan 0.000 0.526 245 A N 0.561 123.382 122.820 0.002 0.000 1.908 245 A HA 0.199 4.536 4.320 0.028 0.000 0.218 245 A C 2.490 180.086 177.584 0.021 0.000 1.181 245 A CA 2.109 54.156 52.037 0.016 0.000 0.627 245 A CB -1.519 17.492 19.000 0.017 0.000 0.818 245 A HN 1.368 nan 8.150 nan 0.000 0.445 246 A N -0.397 122.432 122.820 0.016 0.000 2.066 246 A HA 0.085 4.422 4.320 0.028 0.000 0.218 246 A C 2.143 179.746 177.584 0.033 0.000 1.157 246 A CA 1.901 53.951 52.037 0.021 0.000 0.670 246 A CB -0.429 18.580 19.000 0.015 0.000 0.804 246 A HN 0.997 nan 8.150 nan 0.000 0.453 247 S N -2.049 113.674 115.700 0.037 0.000 2.603 247 S HA 0.503 4.990 4.470 0.028 0.000 0.232 247 S C 1.682 176.342 174.600 0.100 0.000 1.016 247 S CA 0.594 58.831 58.200 0.063 0.000 0.976 247 S CB 0.128 63.363 63.200 0.058 0.000 0.921 247 S HN 0.636 nan 8.310 nan 0.000 0.516 248 A N 1.162 124.030 122.820 0.080 0.000 1.902 248 A HA -0.064 4.273 4.320 0.028 0.000 0.217 248 A C 2.368 180.046 177.584 0.156 0.000 1.181 248 A CA 1.396 53.501 52.037 0.114 0.000 0.623 248 A CB -1.463 17.581 19.000 0.072 0.000 0.818 248 A HN 0.679 nan 8.150 nan 0.000 0.443 249 c N -0.881 117.786 118.600 0.111 0.000 2.432 249 c HA -0.067 4.520 4.570 0.028 0.000 0.277 249 c C 2.784 176.940 174.090 0.109 0.000 1.249 249 c CA 1.482 57.871 56.329 0.101 0.000 1.725 249 c CB -1.267 41.285 42.510 0.070 0.000 2.028 249 c HN 0.677 nan 8.230 nan 0.000 0.477 250 R N -1.418 119.147 120.500 0.108 0.000 2.083 250 R HA -0.169 4.188 4.340 0.028 0.000 0.237 250 R C 2.241 178.612 176.300 0.120 0.000 1.137 250 R CA 2.325 58.484 56.100 0.099 0.000 0.951 250 R CB -0.719 29.637 30.300 0.093 0.000 0.851 250 R HN 0.779 nan 8.270 nan 0.000 0.434 251 Y N 0.648 120.978 120.300 0.049 0.000 2.181 251 Y HA -0.177 4.389 4.550 0.028 0.000 0.288 251 Y C 1.850 177.791 175.900 0.069 0.000 1.146 251 Y CA 1.722 59.855 58.100 0.054 0.000 1.164 251 Y CB -0.100 38.390 38.460 0.049 0.000 0.982 251 Y HN 0.020 nan 8.280 nan 0.000 0.515 252 I N -0.005 120.686 120.570 0.202 0.000 2.226 252 I HA -0.352 3.835 4.170 0.028 0.000 0.245 252 I C 2.663 178.812 176.117 0.053 0.000 1.100 252 I CA 1.265 62.645 61.300 0.133 0.000 1.374 252 I CB -0.716 37.388 38.000 0.174 0.000 1.057 252 I HN 0.351 nan 8.210 nan 0.000 0.413 253 A N 0.449 123.302 122.820 0.056 0.000 1.902 253 A HA -0.246 4.091 4.320 0.028 0.000 0.217 253 A C 1.934 179.520 177.584 0.004 0.000 1.181 253 A CA 2.098 54.162 52.037 0.045 0.000 0.623 253 A CB -0.618 18.413 19.000 0.051 0.000 0.818 253 A HN 0.341 nan 8.150 nan 0.000 0.443 254 D N -0.449 119.922 120.400 -0.049 0.000 2.149 254 D HA -0.106 4.551 4.640 0.028 0.000 0.198 254 D C 1.957 178.190 176.300 -0.112 0.000 0.990 254 D CA 2.016 55.964 54.000 -0.087 0.000 0.839 254 D CB -0.393 40.327 40.800 -0.135 0.000 0.948 254 D HN 0.633 nan 8.370 nan 0.000 0.460 255 T N -2.535 111.914 114.554 -0.175 0.000 3.069 255 T HA 0.530 4.897 4.350 0.028 0.000 0.252 255 T C 0.750 175.511 174.700 0.100 0.000 1.053 255 T CA -0.194 61.838 62.100 -0.113 0.000 0.964 255 T CB 0.214 68.891 68.868 -0.320 0.000 1.005 255 T HN 0.080 nan 8.240 nan 0.000 0.532 256 A N 1.772 124.649 122.820 0.096 0.000 2.406 256 A HA 0.404 4.741 4.320 0.028 0.000 0.243 256 A C 0.213 177.878 177.584 0.135 0.000 1.082 256 A CA -0.557 51.577 52.037 0.162 0.000 0.786 256 A CB -0.321 18.749 19.000 0.117 0.000 1.029 256 A HN 0.608 nan 8.150 nan 0.000 0.495 257 N N 0.528 119.278 118.700 0.084 0.000 2.468 257 N HA 0.240 4.997 4.740 0.028 0.000 0.265 257 N C -0.645 174.863 175.510 -0.004 0.000 1.199 257 N CA 0.475 53.500 53.050 -0.042 0.000 0.928 257 N CB 0.433 38.843 38.487 -0.129 0.000 1.059 257 N HN 0.507 nan 8.380 nan 0.000 0.467 258 K N 1.169 121.560 120.400 -0.015 0.000 2.244 258 K HA 0.395 4.732 4.320 0.028 0.000 0.260 258 K C 0.606 177.192 176.600 -0.024 0.000 0.951 258 K CA -0.723 55.560 56.287 -0.007 0.000 0.826 258 K CB 1.840 34.340 32.500 0.000 0.000 1.108 258 K HN 0.692 nan 8.250 nan 0.000 0.433 259 G N 2.359 111.141 108.800 -0.030 0.000 2.143 259 G HA2 -0.232 3.745 3.960 0.028 0.000 0.248 259 G HA3 -0.232 3.745 3.960 0.028 0.000 0.248 259 G C 0.097 174.967 174.900 -0.050 0.000 0.991 259 G CA 0.266 45.342 45.100 -0.040 0.000 0.689 259 G HN 0.742 nan 8.290 nan 0.000 0.522 260 D N -0.320 120.046 120.400 -0.057 0.000 2.367 260 D HA 0.187 4.844 4.640 0.028 0.000 0.207 260 D C 1.523 177.779 176.300 -0.074 0.000 1.034 260 D CA 0.151 54.116 54.000 -0.058 0.000 0.861 260 D CB 0.428 41.195 40.800 -0.054 0.000 0.943 260 D HN 0.471 nan 8.370 nan 0.000 0.515 261 L N 1.127 122.284 121.223 -0.111 0.000 2.357 261 L HA 0.253 4.610 4.340 0.028 0.000 0.273 261 L C 0.838 177.622 176.870 -0.144 0.000 1.080 261 L CA -0.488 54.258 54.840 -0.157 0.000 0.803 261 L CB 1.425 43.308 42.059 -0.292 0.000 1.174 261 L HN -0.124 nan 8.230 nan 0.000 0.443 262 S N 0.566 116.188 115.700 -0.131 0.000 2.690 262 S HA 0.333 4.820 4.470 0.028 0.000 0.291 262 S C 0.327 174.851 174.600 -0.126 0.000 1.138 262 S CA -0.643 57.493 58.200 -0.107 0.000 1.013 262 S CB 1.450 64.605 63.200 -0.076 0.000 1.053 262 S HN 0.733 nan 8.310 nan 0.000 0.539 263 N N -0.335 118.305 118.700 -0.101 0.000 2.735 263 N HA -0.130 4.627 4.740 0.028 0.000 0.248 263 N C -0.893 174.539 175.510 -0.131 0.000 1.083 263 N CA 0.448 53.436 53.050 -0.103 0.000 0.703 263 N CB -1.446 36.986 38.487 -0.092 0.000 1.005 263 N HN 0.659 nan 8.380 nan 0.000 0.550 264 I N 1.193 121.679 120.570 -0.139 0.000 2.337 264 I HA 0.261 4.448 4.170 0.028 0.000 0.291 264 I C -1.455 174.610 176.117 -0.085 0.000 1.046 264 I CA -1.681 59.537 61.300 -0.136 0.000 1.324 264 I CB 0.268 38.167 38.000 -0.168 0.000 1.409 264 I HN 0.033 nan 8.210 nan 0.000 0.494 265 P HA 0.037 nan 4.420 nan 0.000 0.268 265 P C -0.180 177.141 177.300 0.035 0.000 1.205 265 P CA -0.301 62.738 63.100 -0.100 0.000 0.771 265 P CB 0.315 31.820 31.700 -0.324 0.000 0.858 266 F N 2.273 122.192 119.950 -0.053 0.000 2.604 266 F HA 0.199 4.743 4.527 0.028 0.000 0.393 266 F C 1.625 177.436 175.800 0.019 0.000 1.043 266 F CA 2.260 60.252 58.000 -0.014 0.000 1.227 266 F CB -0.314 38.678 39.000 -0.014 0.000 1.016 266 F HN 0.666 nan 8.300 nan 0.000 0.556 267 G N 2.810 111.423 108.800 -0.311 0.000 2.194 267 G HA2 -0.222 3.755 3.960 0.028 0.000 0.236 267 G HA3 -0.222 3.755 3.960 0.028 0.000 0.236 267 G C 0.233 175.124 174.900 -0.016 0.000 0.987 267 G CA 0.029 45.045 45.100 -0.139 0.000 0.635 267 G HN 0.826 nan 8.290 nan 0.000 0.520 268 T N 1.546 116.113 114.554 0.022 0.000 2.867 268 T HA 0.582 4.949 4.350 0.028 0.000 0.282 268 T C 0.761 175.520 174.700 0.099 0.000 1.000 268 T CA 0.135 62.308 62.100 0.122 0.000 1.042 268 T CB 2.149 71.154 68.868 0.229 0.000 0.973 268 T HN 1.353 nan 8.240 nan 0.000 0.465 269 V N 2.174 122.177 119.914 0.149 0.000 2.788 269 V HA 0.205 4.342 4.120 0.028 0.000 0.307 269 V C 0.406 176.599 176.094 0.164 0.000 1.069 269 V CA -0.390 61.989 62.300 0.132 0.000 1.173 269 V CB -0.014 31.895 31.823 0.142 0.000 0.925 269 V HN 0.960 nan 8.190 nan 0.000 0.492 270 N N 4.072 122.805 118.700 0.056 0.000 3.091 270 N HA 0.570 5.327 4.740 0.028 0.000 0.255 270 N C -1.106 174.419 175.510 0.025 0.000 1.204 270 N CA -0.462 52.578 53.050 -0.016 0.000 0.990 270 N CB 0.145 38.596 38.487 -0.061 0.000 1.260 270 N HN 0.785 nan 8.380 nan 0.000 0.502 271 L N 2.483 123.775 121.223 0.116 0.000 2.438 271 L HA 0.504 4.861 4.340 0.028 0.000 0.270 271 L C -1.297 175.688 176.870 0.192 0.000 0.972 271 L CA -0.983 53.936 54.840 0.132 0.000 0.831 271 L CB 1.996 44.139 42.059 0.140 0.000 1.273 271 L HN 0.251 nan 8.230 nan 0.000 0.405 272 L N 3.284 124.586 121.223 0.131 0.000 2.325 272 L HA 0.762 5.119 4.340 0.028 0.000 0.281 272 L C 0.306 177.273 176.870 0.162 0.000 1.004 272 L CA -0.164 54.766 54.840 0.150 0.000 0.823 272 L CB 1.650 43.760 42.059 0.085 0.000 1.236 272 L HN 0.695 nan 8.230 nan 0.000 0.415 273 A N 4.362 127.284 122.820 0.169 0.000 2.567 273 A HA 0.263 4.600 4.320 0.028 0.000 0.240 273 A C -1.148 176.586 177.584 0.250 0.000 1.053 273 A CA 0.633 52.778 52.037 0.179 0.000 0.755 273 A CB -0.445 18.639 19.000 0.139 0.000 0.978 273 A HN 0.802 nan 8.150 nan 0.000 0.507 274 Y N 2.098 122.458 120.300 0.100 0.000 2.442 274 Y HA 0.308 4.875 4.550 0.028 0.000 0.330 274 Y C 0.586 176.579 175.900 0.155 0.000 1.100 274 Y CA -0.988 57.181 58.100 0.115 0.000 1.034 274 Y CB 1.120 39.638 38.460 0.097 0.000 1.285 274 Y HN 0.823 nan 8.280 nan 0.000 0.440 275 N N 3.159 121.762 118.700 -0.161 0.000 2.467 275 N HA -0.088 4.669 4.740 0.028 0.000 0.184 275 N C -0.538 174.815 175.510 -0.262 0.000 1.106 275 N CA 0.580 53.569 53.050 -0.102 0.000 0.892 275 N CB -0.133 38.347 38.487 -0.011 0.000 0.969 275 N HN 0.759 nan 8.380 nan 0.000 0.454 276 N N -0.165 117.885 118.700 -1.083 0.000 2.696 276 N HA -0.271 4.486 4.740 0.028 0.000 0.249 276 N C -1.233 174.206 175.510 -0.118 0.000 1.090 276 N CA 0.621 53.239 53.050 -0.720 0.000 0.716 276 N CB -1.328 36.988 38.487 -0.286 0.000 1.020 276 N HN 0.525 nan 8.380 nan 0.000 0.548 277 Y N 1.286 121.509 120.300 -0.128 0.000 2.359 277 Y HA 0.340 4.906 4.550 0.027 0.000 0.334 277 Y C 0.448 176.367 175.900 0.031 0.000 1.058 277 Y CA 0.052 58.172 58.100 0.033 0.000 1.244 277 Y CB 0.534 39.059 38.460 0.108 0.000 1.187 277 Y HN 0.217 nan 8.280 nan 0.000 0.510 278 Q N 5.456 124.916 119.800 -0.567 0.000 2.400 278 Q HA 0.774 5.131 4.340 0.028 0.000 0.255 278 Q C 0.042 175.504 176.000 -0.897 0.000 1.008 278 Q CA -0.414 55.074 55.803 -0.525 0.000 0.841 278 Q CB 0.658 nan 28.738 nan 0.000 1.220 278 Q HN 1.161 nan 8.270 nan 0.000 0.474 279 A N 0.000 122.342 122.820 -0.797 0.000 2.254 279 A HA 0.000 4.337 4.320 0.028 0.000 0.244 279 A CA 0.000 51.712 52.037 -0.542 0.000 0.836 279 A CB 0.000 18.821 19.000 -0.299 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486