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 2igk_1_G DATA FIRST_RESID 43 DATA SEQUENCE MDIKYDVVIV GSGPIGCTYA RELVGAGYKV AMFDIGEIDS GLKIGAHKKN DATA SEQUENCE TVEYQKNIDK FVNVIQGQLM SVSVPVNTLV VDTLSPTSWQ ASTFFVRNGS DATA SEQUENCE NPEQDPLRNL SGQAVTRVVG GMSTHWTCAT PRFDREQRPL LVKDDADADD DATA SEQUENCE AEWDRLYTKA ESYFQTGTDQ FKESIRHNLV LNKLTEEYKG QRDFQQIPLA DATA SEQUENCE ATRRSPTFVE WSSANTVFDL QNRPNTDAPE ERFNLFPAVA CERVVRNALN DATA SEQUENCE SEIESLHIHD LISGDRFEIK ADVYVLTAGA VHNTQLLVNS GFGQLGRPNP DATA SEQUENCE ANPPELLPSL GSYITEQSLV FCQTVMSTEL IDSVKSDMTI RGTPGELTYS DATA SEQUENCE VTYTPGASTN KHPDWWNEKV KNHMMQHQED PLPIPFEDPE PQVTTLFQPS DATA SEQUENCE HPWHTQIHRD AFSYGAVQQS IDSRLIVDWR FFGRTEPKEE NKLWFSDKIT DATA SEQUENCE DAYNMPQPTF DFRFPAGRTS KEAEDMMTDM CVMSAKIGGF LPGSLPQFME DATA SEQUENCE PGLVLHLGGT HRMGFDEKED NCCVNTDSRV FGFKNLFLGG CGNIPTAYGA DATA SEQUENCE NPTLTAMSLA IKSCEYIKQN FTPSPFT 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 43 M HA 0.000 nan 4.480 nan 0.000 0.227 43 M C 0.000 176.283 176.300 -0.028 0.000 1.140 43 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 43 M CB 0.000 32.471 32.600 -0.214 0.000 1.302 44 D N 0.568 120.992 120.400 0.039 0.000 2.352 44 D HA 0.293 4.933 4.640 0.000 0.000 0.238 44 D C 0.034 176.251 176.300 -0.138 0.000 1.286 44 D CA 0.256 54.206 54.000 -0.083 0.000 0.923 44 D CB 0.779 41.451 40.800 -0.213 0.000 1.146 44 D HN 0.410 nan 8.370 nan 0.000 0.471 45 I N 0.719 121.197 120.570 -0.153 0.000 3.021 45 I HA 0.123 4.293 4.170 0.000 0.000 0.303 45 I C -0.273 175.672 176.117 -0.287 0.000 1.044 45 I CA -0.321 60.899 61.300 -0.133 0.000 1.266 45 I CB 0.500 38.462 38.000 -0.064 0.000 1.447 45 I HN 0.337 nan 8.210 nan 0.000 0.593 46 K N 2.853 123.139 120.400 -0.189 0.000 5.919 46 K HA -0.235 4.085 4.320 0.000 0.000 0.658 46 K C -2.015 174.311 176.600 -0.456 0.000 2.204 46 K CA 1.161 57.330 56.287 -0.196 0.000 1.592 46 K CB -0.629 31.810 32.500 -0.101 0.000 1.855 46 K HN 0.420 nan 8.250 nan 0.000 0.277 47 Y N 2.000 122.294 120.300 -0.009 0.000 2.587 47 Y HA 0.278 4.828 4.550 0.000 0.000 0.337 47 Y C 1.337 177.213 175.900 -0.041 0.000 1.065 47 Y CA -0.712 57.370 58.100 -0.029 0.000 1.126 47 Y CB 1.650 40.088 38.460 -0.037 0.000 1.279 47 Y HN 0.609 nan 8.280 nan 0.000 0.489 48 D N 0.186 120.670 120.400 0.140 0.000 2.103 48 D HA 0.003 4.643 4.640 0.000 0.000 0.199 48 D C -0.280 176.016 176.300 -0.007 0.000 0.978 48 D CA 1.397 55.460 54.000 0.105 0.000 0.829 48 D CB 0.194 41.125 40.800 0.219 0.000 0.981 48 D HN 0.106 nan 8.370 nan 0.000 0.464 49 V N 1.107 121.008 119.914 -0.022 0.000 2.709 49 V HA 0.384 4.504 4.120 0.000 0.000 0.308 49 V C -0.316 175.678 176.094 -0.166 0.000 1.062 49 V CA -1.029 61.167 62.300 -0.173 0.000 0.901 49 V CB 2.520 34.219 31.823 -0.208 0.000 1.003 49 V HN -0.014 nan 8.190 nan 0.000 0.425 50 V N 2.877 122.649 119.914 -0.235 0.000 2.495 50 V HA 0.740 4.860 4.120 0.000 0.000 0.298 50 V C -0.634 175.400 176.094 -0.100 0.000 1.031 50 V CA -0.620 61.598 62.300 -0.136 0.000 0.871 50 V CB 1.710 33.520 31.823 -0.021 0.000 0.988 50 V HN 0.683 nan 8.190 nan 0.000 0.432 51 I N 4.052 124.586 120.570 -0.061 0.000 2.465 51 I HA 0.503 4.673 4.170 0.000 0.000 0.291 51 I C -0.633 175.500 176.117 0.026 0.000 1.014 51 I CA -0.971 60.280 61.300 -0.082 0.000 1.093 51 I CB 2.324 40.261 38.000 -0.106 0.000 1.267 51 I HN 0.430 nan 8.210 nan 0.000 0.431 52 V N 5.296 125.211 119.914 0.002 0.000 2.333 52 V HA 0.797 4.917 4.120 0.000 0.000 0.274 52 V C 0.400 176.500 176.094 0.010 0.000 1.028 52 V CA -0.264 62.064 62.300 0.047 0.000 0.851 52 V CB 0.642 32.468 31.823 0.005 0.000 1.000 52 V HN 1.062 nan 8.190 nan 0.000 0.456 53 G N 3.859 112.681 108.800 0.036 0.000 3.055 53 G HA2 -0.012 3.948 3.960 0.000 0.000 0.685 53 G HA3 -0.012 3.948 3.960 0.000 0.000 0.685 53 G C -0.059 174.855 174.900 0.022 0.000 1.212 53 G CA -0.250 44.861 45.100 0.019 0.000 0.822 53 G HN 1.239 nan 8.290 nan 0.000 0.610 54 S N 1.054 116.771 115.700 0.028 0.000 2.588 54 S HA 0.600 5.071 4.470 0.000 0.000 0.245 54 S C 1.306 175.917 174.600 0.018 0.000 1.021 54 S CA 0.696 58.919 58.200 0.039 0.000 1.006 54 S CB 0.633 63.870 63.200 0.062 0.000 0.830 54 S HN 1.892 nan 8.310 nan 0.000 0.468 55 G N 2.654 111.453 108.800 -0.002 0.000 2.611 55 G HA2 0.393 4.353 3.960 0.000 0.000 0.273 55 G HA3 0.393 4.353 3.960 0.000 0.000 0.273 55 G C -1.208 173.669 174.900 -0.039 0.000 1.305 55 G CA -1.301 43.780 45.100 -0.032 0.000 1.010 55 G HN 0.243 nan 8.290 nan 0.000 0.509 56 P HA -0.056 nan 4.420 nan 0.000 0.220 56 P C 1.703 178.948 177.300 -0.092 0.000 1.148 56 P CA 0.774 63.828 63.100 -0.076 0.000 0.803 56 P CB 0.196 31.870 31.700 -0.044 0.000 0.782 57 I N -0.043 120.503 120.570 -0.040 0.000 2.339 57 I HA -0.014 4.156 4.170 0.000 0.000 0.245 57 I C 2.696 178.862 176.117 0.082 0.000 1.096 57 I CA 1.516 62.822 61.300 0.010 0.000 1.408 57 I CB -2.266 35.766 38.000 0.054 0.000 1.092 57 I HN -0.006 nan 8.210 nan 0.000 0.423 58 G N 0.471 109.300 108.800 0.048 0.000 2.469 58 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 58 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 58 G C 1.734 176.627 174.900 -0.013 0.000 1.136 58 G CA 1.096 46.215 45.100 0.033 0.000 0.759 58 G HN 0.411 nan 8.290 nan 0.000 0.562 59 C N 0.445 119.713 119.300 -0.054 0.000 2.448 59 C HA 0.078 4.538 4.460 0.000 0.000 0.280 59 C C 3.146 178.005 174.990 -0.219 0.000 1.398 59 C CA 1.243 60.185 59.018 -0.127 0.000 1.774 59 C CB -0.904 26.817 27.740 -0.033 0.000 1.888 59 C HN 0.449 nan 8.230 nan 0.000 0.519 60 T N -0.037 114.411 114.554 -0.176 0.000 2.737 60 T HA -0.143 4.207 4.350 0.000 0.000 0.265 60 T C 1.457 175.989 174.700 -0.280 0.000 1.038 60 T CA 1.557 63.514 62.100 -0.240 0.000 1.144 60 T CB -0.369 68.376 68.868 -0.204 0.000 0.866 60 T HN 0.558 nan 8.240 nan 0.000 0.434 61 Y N 1.468 121.621 120.300 -0.245 0.000 2.181 61 Y HA -0.035 4.515 4.550 0.000 0.000 0.288 61 Y C 2.729 178.409 175.900 -0.367 0.000 1.146 61 Y CA 0.898 58.834 58.100 -0.272 0.000 1.164 61 Y CB -0.641 37.677 38.460 -0.237 0.000 0.982 61 Y HN 0.192 nan 8.280 nan 0.000 0.515 62 A N 0.177 122.810 122.820 -0.312 0.000 1.877 62 A HA -0.240 4.080 4.320 0.000 0.000 0.216 62 A C 2.289 179.334 177.584 -0.898 0.000 1.186 62 A CA 1.896 53.508 52.037 -0.709 0.000 0.620 62 A CB -0.747 17.582 19.000 -1.119 0.000 0.822 62 A HN 0.426 nan 8.150 nan 0.000 0.443 63 R N -0.541 119.510 120.500 -0.747 0.000 2.083 63 R HA -0.155 4.185 4.340 0.000 0.000 0.237 63 R C 2.064 178.169 176.300 -0.325 0.000 1.137 63 R CA 1.702 57.507 56.100 -0.492 0.000 0.951 63 R CB -0.241 29.774 30.300 -0.475 0.000 0.851 63 R HN 0.541 nan 8.270 nan 0.000 0.434 64 E N 0.442 120.465 120.200 -0.294 0.000 2.047 64 E HA -0.169 4.181 4.350 0.000 0.000 0.191 64 E C 2.114 178.641 176.600 -0.122 0.000 0.987 64 E CA 1.210 57.509 56.400 -0.168 0.000 0.799 64 E CB -0.051 29.540 29.700 -0.181 0.000 0.752 64 E HN 0.420 nan 8.360 nan 0.000 0.449 65 L N 0.115 121.234 121.223 -0.173 0.000 2.202 65 L HA -0.045 4.295 4.340 0.000 0.000 0.205 65 L C 2.525 179.420 176.870 0.041 0.000 1.083 65 L CA 0.263 55.043 54.840 -0.100 0.000 0.790 65 L CB -0.272 41.623 42.059 -0.273 0.000 0.942 65 L HN -0.065 nan 8.230 nan 0.000 0.452 66 V N 0.616 120.470 119.914 -0.100 0.000 2.343 66 V HA -0.180 3.940 4.120 0.000 0.000 0.247 66 V C 2.629 178.738 176.094 0.026 0.000 1.051 66 V CA 2.042 64.324 62.300 -0.031 0.000 1.036 66 V CB -1.120 30.623 31.823 -0.133 0.000 0.654 66 V HN 0.557 nan 8.190 nan 0.000 0.451 67 G N -0.469 108.327 108.800 -0.005 0.000 2.432 67 G HA2 -0.146 3.814 3.960 0.000 0.000 0.219 67 G HA3 -0.146 3.814 3.960 0.000 0.000 0.219 67 G C 1.470 176.396 174.900 0.043 0.000 1.135 67 G CA 0.841 45.953 45.100 0.020 0.000 0.767 67 G HN 0.630 nan 8.290 nan 0.000 0.550 68 A N -0.479 122.392 122.820 0.086 0.000 2.251 68 A HA 0.490 4.810 4.320 0.000 0.000 0.209 68 A C 1.888 179.497 177.584 0.042 0.000 1.187 68 A CA 1.192 53.296 52.037 0.112 0.000 0.823 68 A CB -0.372 18.771 19.000 0.238 0.000 0.846 68 A HN 1.555 nan 8.150 nan 0.000 0.486 69 G N -2.169 106.656 108.800 0.040 0.000 2.141 69 G HA2 -0.263 3.697 3.960 0.000 0.000 0.231 69 G HA3 -0.263 3.697 3.960 0.000 0.000 0.231 69 G C -0.081 174.751 174.900 -0.115 0.000 0.984 69 G CA 0.080 45.153 45.100 -0.045 0.000 0.660 69 G HN 0.392 nan 8.290 nan 0.000 0.525 70 Y N 0.466 120.748 120.300 -0.031 0.000 2.336 70 Y HA 0.423 4.973 4.550 0.000 0.000 0.331 70 Y C 1.132 177.008 175.900 -0.041 0.000 1.211 70 Y CA 0.029 58.110 58.100 -0.032 0.000 1.346 70 Y CB 0.749 39.186 38.460 -0.039 0.000 1.271 70 Y HN 0.073 nan 8.280 nan 0.000 0.538 71 K N 2.876 123.339 120.400 0.104 0.000 2.310 71 K HA 0.400 4.721 4.320 0.000 0.000 0.290 71 K C -1.515 175.180 176.600 0.157 0.000 1.077 71 K CA -0.129 56.200 56.287 0.070 0.000 0.922 71 K CB 0.104 32.618 32.500 0.022 0.000 1.057 71 K HN 0.487 nan 8.250 nan 0.000 0.479 72 V N 3.211 123.199 119.914 0.123 0.000 2.495 72 V HA 0.564 4.684 4.120 0.000 0.000 0.298 72 V C -0.429 175.556 176.094 -0.182 0.000 1.031 72 V CA -0.911 61.412 62.300 0.038 0.000 0.871 72 V CB 1.556 33.439 31.823 0.100 0.000 0.988 72 V HN 0.888 nan 8.190 nan 0.000 0.432 73 A N 5.852 128.394 122.820 -0.463 0.000 2.330 73 A HA 0.930 5.250 4.320 0.000 0.000 0.327 73 A C -0.636 176.585 177.584 -0.605 0.000 1.155 73 A CA -0.594 50.938 52.037 -0.841 0.000 0.803 73 A CB 1.483 19.579 19.000 -1.507 0.000 1.208 73 A HN 0.915 nan 8.150 nan 0.000 0.477 74 M N 2.423 121.601 119.600 -0.703 0.000 2.393 74 M HA 0.760 5.240 4.480 0.000 0.000 0.316 74 M C -2.142 173.842 176.300 -0.526 0.000 1.087 74 M CA -0.442 54.636 55.300 -0.370 0.000 0.937 74 M CB 1.217 33.799 32.600 -0.031 0.000 1.668 74 M HN 0.587 nan 8.290 nan 0.000 0.438 75 F N 2.105 122.045 119.950 -0.016 0.000 2.508 75 F HA 0.583 5.110 4.527 0.000 0.000 0.325 75 F C -0.146 175.652 175.800 -0.002 0.000 1.090 75 F CA -0.447 57.566 58.000 0.020 0.000 0.945 75 F CB 1.540 40.534 39.000 -0.009 0.000 1.156 75 F HN 0.479 nan 8.300 nan 0.000 0.463 76 D N 2.372 122.876 120.400 0.173 0.000 2.819 76 D HA 0.232 4.872 4.640 0.000 0.000 0.232 76 D C 0.348 176.678 176.300 0.050 0.000 1.160 76 D CA -0.341 53.706 54.000 0.079 0.000 0.858 76 D CB 2.579 43.406 40.800 0.045 0.000 1.610 76 D HN 0.648 nan 8.370 nan 0.000 0.481 77 I N 1.726 122.276 120.570 -0.033 0.000 2.761 77 I HA 0.097 4.268 4.170 0.000 0.000 0.261 77 I C 1.098 177.175 176.117 -0.067 0.000 1.198 77 I CA 0.648 61.884 61.300 -0.107 0.000 1.482 77 I CB 0.152 37.969 38.000 -0.306 0.000 1.100 77 I HN 0.330 nan 8.210 nan 0.000 0.445 78 G N 0.124 108.903 108.800 -0.036 0.000 2.543 78 G HA2 0.386 4.346 3.960 0.000 0.000 0.290 78 G HA3 0.386 4.346 3.960 0.000 0.000 0.290 78 G C -0.862 174.056 174.900 0.031 0.000 1.310 78 G CA -0.401 44.704 45.100 0.008 0.000 1.025 78 G HN 0.314 nan 8.290 nan 0.000 0.502 79 E N -1.409 118.815 120.200 0.040 0.000 2.359 79 E HA 0.365 4.716 4.350 0.000 0.000 0.266 79 E C -0.562 176.064 176.600 0.042 0.000 0.920 79 E CA -0.748 55.678 56.400 0.043 0.000 0.788 79 E CB 2.576 32.304 29.700 0.046 0.000 1.279 79 E HN 0.272 nan 8.360 nan 0.000 0.438 80 I N 2.478 123.071 120.570 0.039 0.000 2.452 80 I HA 0.049 4.219 4.170 0.000 0.000 0.287 80 I C -0.119 176.027 176.117 0.047 0.000 1.079 80 I CA 0.538 61.863 61.300 0.041 0.000 1.387 80 I CB 0.174 38.193 38.000 0.032 0.000 1.404 80 I HN 0.534 nan 8.210 nan 0.000 0.522 81 D N 2.750 123.184 120.400 0.058 0.000 3.285 81 D HA 0.018 4.658 4.640 0.000 0.000 0.314 81 D C -0.155 176.198 176.300 0.089 0.000 1.601 81 D CA -0.283 53.758 54.000 0.067 0.000 0.772 81 D CB -0.095 40.743 40.800 0.063 0.000 1.312 81 D HN 0.224 nan 8.370 nan 0.000 0.550 82 S N -0.095 115.662 115.700 0.093 0.000 2.843 82 S HA 0.635 5.105 4.470 0.000 0.000 0.249 82 S C 0.764 175.437 174.600 0.121 0.000 1.047 82 S CA 0.072 58.346 58.200 0.123 0.000 1.042 82 S CB 0.738 64.010 63.200 0.120 0.000 0.936 82 S HN 0.890 nan 8.310 nan 0.000 0.531 83 G N 1.309 110.169 108.800 0.100 0.000 2.681 83 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 83 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 83 G C 0.331 175.269 174.900 0.065 0.000 1.353 83 G CA -0.279 44.873 45.100 0.087 0.000 0.872 83 G HN 0.300 nan 8.290 nan 0.000 0.557 84 L N 0.103 121.358 121.223 0.054 0.000 2.201 84 L HA 0.079 4.419 4.340 0.000 0.000 0.212 84 L C 1.609 178.497 176.870 0.029 0.000 1.105 84 L CA 1.146 56.007 54.840 0.034 0.000 0.775 84 L CB -0.338 41.736 42.059 0.025 0.000 0.913 84 L HN 0.339 nan 8.230 nan 0.000 0.440 85 K N 1.734 122.162 120.400 0.045 0.000 2.273 85 K HA 0.315 4.635 4.320 0.000 0.000 0.287 85 K C -0.283 176.343 176.600 0.045 0.000 1.089 85 K CA -0.217 56.093 56.287 0.038 0.000 0.909 85 K CB 0.754 33.290 32.500 0.061 0.000 1.123 85 K HN 0.088 nan 8.250 nan 0.000 0.473 86 I N 1.813 122.394 120.570 0.019 0.000 2.618 86 I HA -0.065 4.105 4.170 0.000 0.000 0.284 86 I C 1.392 177.533 176.117 0.041 0.000 1.146 86 I CA 0.693 62.011 61.300 0.029 0.000 1.425 86 I CB 0.350 38.359 38.000 0.015 0.000 1.383 86 I HN 0.951 nan 8.210 nan 0.000 0.562 87 G N 4.179 113.014 108.800 0.058 0.000 2.153 87 G HA2 -0.205 3.755 3.960 0.000 0.000 0.252 87 G HA3 -0.205 3.755 3.960 0.000 0.000 0.252 87 G C 0.291 175.243 174.900 0.086 0.000 0.994 87 G CA 0.115 45.252 45.100 0.061 0.000 0.698 87 G HN 0.993 nan 8.290 nan 0.000 0.521 88 A N -0.480 122.407 122.820 0.112 0.000 2.257 88 A HA 0.649 4.969 4.320 0.000 0.000 0.289 88 A C 0.515 178.228 177.584 0.215 0.000 1.095 88 A CA -0.364 51.776 52.037 0.170 0.000 0.836 88 A CB 0.356 19.457 19.000 0.169 0.000 1.111 88 A HN 0.599 nan 8.150 nan 0.000 0.497 89 H N 0.420 119.625 119.070 0.226 0.000 2.848 89 H HA 0.117 4.673 4.556 0.000 0.000 0.317 89 H C 0.648 176.107 175.328 0.218 0.000 1.046 89 H CA 0.714 56.910 56.048 0.247 0.000 1.470 89 H CB 0.848 30.772 29.762 0.270 0.000 1.483 89 H HN 0.672 nan 8.280 nan 0.000 0.548 90 K N 3.377 123.996 120.400 0.365 0.000 2.439 90 K HA -0.056 4.265 4.320 0.000 0.000 0.197 90 K C 1.681 178.539 176.600 0.431 0.000 1.041 90 K CA 0.452 57.000 56.287 0.434 0.000 0.970 90 K CB 0.406 33.184 32.500 0.463 0.000 0.773 90 K HN 0.425 nan 8.250 nan 0.000 0.479 91 K N 0.851 121.355 120.400 0.174 0.000 2.486 91 K HA 0.012 4.332 4.320 0.000 0.000 0.194 91 K C 0.409 177.024 176.600 0.025 0.000 1.033 91 K CA 0.328 56.378 56.287 -0.396 0.000 1.004 91 K CB 0.227 32.109 32.500 -1.030 0.000 0.798 91 K HN 0.064 nan 8.250 nan 0.000 0.495 92 N N 1.717 120.535 118.700 0.198 0.000 2.416 92 N HA -0.041 4.699 4.740 0.000 0.000 0.215 92 N C -0.222 175.518 175.510 0.383 0.000 1.208 92 N CA 0.336 53.518 53.050 0.219 0.000 0.834 92 N CB 0.318 38.992 38.487 0.312 0.000 1.072 92 N HN 0.235 nan 8.380 nan 0.000 0.472 93 T N -3.897 110.871 114.554 0.355 0.000 2.928 93 T HA 0.302 4.652 4.350 0.000 0.000 0.284 93 T C 1.702 176.597 174.700 0.325 0.000 1.008 93 T CA -0.790 61.507 62.100 0.328 0.000 1.057 93 T CB 1.648 70.663 68.868 0.245 0.000 1.018 93 T HN -0.197 nan 8.240 nan 0.000 0.493 94 V N 1.449 121.530 119.914 0.280 0.000 2.324 94 V HA -0.166 3.954 4.120 0.000 0.000 0.250 94 V C 2.910 179.073 176.094 0.115 0.000 1.060 94 V CA 1.929 64.363 62.300 0.224 0.000 1.042 94 V CB -0.841 31.053 31.823 0.119 0.000 0.650 94 V HN 0.890 nan 8.190 nan 0.000 0.450 95 E N -0.601 119.605 120.200 0.010 0.000 2.085 95 E HA -0.210 4.141 4.350 0.000 0.000 0.194 95 E C 2.105 178.633 176.600 -0.121 0.000 0.994 95 E CA 1.647 57.976 56.400 -0.118 0.000 0.801 95 E CB -0.262 29.260 29.700 -0.296 0.000 0.743 95 E HN 0.774 nan 8.360 nan 0.000 0.453 96 Y N 0.802 121.174 120.300 0.119 0.000 2.475 96 Y HA -0.006 4.544 4.550 0.000 0.000 0.289 96 Y C 2.348 178.272 175.900 0.040 0.000 1.121 96 Y CA 0.487 58.643 58.100 0.093 0.000 1.257 96 Y CB -0.039 38.477 38.460 0.094 0.000 1.026 96 Y HN -0.010 nan 8.280 nan 0.000 0.555 97 Q N 0.372 120.269 119.800 0.161 0.000 2.291 97 Q HA -0.124 4.216 4.340 0.000 0.000 0.205 97 Q C 1.568 177.630 176.000 0.104 0.000 0.970 97 Q CA 1.131 56.985 55.803 0.085 0.000 0.876 97 Q CB -0.009 28.764 28.738 0.059 0.000 0.935 97 Q HN 0.509 nan 8.270 nan 0.000 0.455 98 K N -0.025 120.438 120.400 0.105 0.000 2.276 98 K HA 0.093 4.413 4.320 0.000 0.000 0.198 98 K C 0.297 176.945 176.600 0.080 0.000 1.052 98 K CA 0.274 56.608 56.287 0.079 0.000 0.984 98 K CB 0.604 33.137 32.500 0.055 0.000 0.836 98 K HN 0.063 nan 8.250 nan 0.000 0.490 99 N N 1.467 120.233 118.700 0.111 0.000 2.791 99 N HA 0.067 4.807 4.740 0.000 0.000 0.265 99 N C 0.127 175.772 175.510 0.225 0.000 1.580 99 N CA 0.010 53.141 53.050 0.134 0.000 0.809 99 N CB 1.301 39.849 38.487 0.103 0.000 1.178 99 N HN 0.022 nan 8.380 nan 0.000 0.499 100 I N 0.634 121.319 120.570 0.192 0.000 2.394 100 I HA -0.168 4.002 4.170 0.000 0.000 0.251 100 I C 0.784 177.037 176.117 0.226 0.000 1.136 100 I CA 1.420 62.842 61.300 0.202 0.000 1.425 100 I CB 0.215 38.288 38.000 0.122 0.000 1.079 100 I HN 0.161 nan 8.210 nan 0.000 0.425 101 D N 0.971 121.498 120.400 0.213 0.000 2.309 101 D HA -0.146 4.494 4.640 0.000 0.000 0.212 101 D C 1.930 178.341 176.300 0.184 0.000 0.968 101 D CA 0.590 54.718 54.000 0.214 0.000 0.882 101 D CB -0.006 40.953 40.800 0.264 0.000 0.918 101 D HN 0.249 nan 8.370 nan 0.000 0.503 102 K N -0.014 120.530 120.400 0.240 0.000 2.362 102 K HA -0.069 4.251 4.320 0.000 0.000 0.200 102 K C 1.710 178.432 176.600 0.203 0.000 1.046 102 K CA 0.013 56.450 56.287 0.250 0.000 0.952 102 K CB -0.451 32.253 32.500 0.340 0.000 0.753 102 K HN 0.226 nan 8.250 nan 0.000 0.466 103 F N 1.149 121.088 119.950 -0.018 0.000 2.365 103 F HA -0.146 4.381 4.527 0.000 0.000 0.300 103 F C 2.062 177.742 175.800 -0.199 0.000 1.090 103 F CA 0.413 58.227 58.000 -0.311 0.000 1.408 103 F CB -0.175 38.599 39.000 -0.376 0.000 1.060 103 F HN -0.223 nan 8.300 nan 0.000 0.534 104 V N 0.863 120.702 119.914 -0.126 0.000 2.380 104 V HA -0.393 3.727 4.120 0.000 0.000 0.251 104 V C 1.806 177.721 176.094 -0.298 0.000 1.063 104 V CA 2.815 64.983 62.300 -0.220 0.000 1.055 104 V CB -0.648 31.058 31.823 -0.195 0.000 0.657 104 V HN 0.480 nan 8.190 nan 0.000 0.455 105 N N -0.465 118.095 118.700 -0.233 0.000 2.149 105 N HA -0.157 4.583 4.740 0.000 0.000 0.188 105 N C 1.646 176.981 175.510 -0.291 0.000 1.019 105 N CA 1.684 54.612 53.050 -0.204 0.000 0.857 105 N CB -0.318 38.113 38.487 -0.093 0.000 0.997 105 N HN 0.441 nan 8.380 nan 0.000 0.426 106 V N 1.203 120.829 119.914 -0.481 0.000 2.343 106 V HA -0.192 3.928 4.120 0.000 0.000 0.247 106 V C 2.047 177.805 176.094 -0.560 0.000 1.051 106 V CA 1.368 63.335 62.300 -0.556 0.000 1.036 106 V CB -0.542 30.714 31.823 -0.945 0.000 0.654 106 V HN 0.298 nan 8.190 nan 0.000 0.451 107 I N -0.169 119.972 120.570 -0.715 0.000 2.127 107 I HA -0.356 3.814 4.170 0.000 0.000 0.241 107 I C 2.713 178.571 176.117 -0.431 0.000 1.075 107 I CA 1.893 62.819 61.300 -0.623 0.000 1.334 107 I CB -0.462 37.223 38.000 -0.524 0.000 1.040 107 I HN 0.354 nan 8.210 nan 0.000 0.405 108 Q N 0.309 119.915 119.800 -0.324 0.000 2.167 108 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 108 Q C 2.309 178.205 176.000 -0.173 0.000 0.970 108 Q CA 1.369 57.038 55.803 -0.224 0.000 0.855 108 Q CB -0.367 28.257 28.738 -0.191 0.000 0.911 108 Q HN 0.658 nan 8.270 nan 0.000 0.438 109 G N 1.333 110.027 108.800 -0.176 0.000 2.509 109 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 109 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 109 G C 0.981 175.829 174.900 -0.086 0.000 1.124 109 G CA 0.593 45.625 45.100 -0.114 0.000 0.776 109 G HN 0.459 nan 8.290 nan 0.000 0.547 110 Q N -0.580 119.153 119.800 -0.113 0.000 2.141 110 Q HA 0.454 4.794 4.340 0.000 0.000 0.248 110 Q C -0.435 175.545 176.000 -0.034 0.000 0.834 110 Q CA -0.296 55.480 55.803 -0.045 0.000 1.096 110 Q CB 0.162 28.899 28.738 -0.003 0.000 1.189 110 Q HN 0.239 nan 8.270 nan 0.000 0.471 111 L N 2.108 123.290 121.223 -0.068 0.000 2.298 111 L HA 0.555 4.895 4.340 0.000 0.000 0.284 111 L C -0.690 176.178 176.870 -0.003 0.000 1.013 111 L CA -0.750 54.071 54.840 -0.032 0.000 0.824 111 L CB 1.587 43.597 42.059 -0.082 0.000 1.221 111 L HN 0.242 nan 8.230 nan 0.000 0.418 112 M N 2.066 121.691 119.600 0.042 0.000 2.227 112 M HA 0.353 4.833 4.480 0.000 0.000 0.335 112 M C -0.065 176.274 176.300 0.064 0.000 1.053 112 M CA -0.476 54.855 55.300 0.052 0.000 0.973 112 M CB 1.362 34.013 32.600 0.086 0.000 1.623 112 M HN 0.343 nan 8.290 nan 0.000 0.434 113 S N 1.779 117.504 115.700 0.041 0.000 2.549 113 S HA 0.194 4.664 4.470 0.000 0.000 0.286 113 S C 1.629 176.271 174.600 0.069 0.000 1.314 113 S CA -0.596 57.630 58.200 0.043 0.000 1.062 113 S CB 1.073 64.284 63.200 0.017 0.000 0.865 113 S HN 0.535 nan 8.310 nan 0.000 0.498 114 V N 2.366 122.338 119.914 0.097 0.000 2.323 114 V HA 0.003 4.123 4.120 0.000 0.000 0.244 114 V C 1.182 177.292 176.094 0.028 0.000 1.041 114 V CA 1.388 63.745 62.300 0.094 0.000 1.025 114 V CB 0.013 31.946 31.823 0.184 0.000 0.656 114 V HN 0.787 nan 8.190 nan 0.000 0.451 115 S N -0.544 115.193 115.700 0.061 0.000 2.750 115 S HA 0.527 4.997 4.470 0.000 0.000 0.276 115 S C -1.131 173.476 174.600 0.011 0.000 1.165 115 S CA -0.430 57.766 58.200 -0.007 0.000 1.047 115 S CB 1.422 64.589 63.200 -0.054 0.000 1.056 115 S HN 0.008 nan 8.310 nan 0.000 0.481 116 V N 7.897 127.802 119.914 -0.015 0.000 2.384 116 V HA 0.559 4.679 4.120 0.000 0.000 0.287 116 V C -1.957 174.119 176.094 -0.030 0.000 1.020 116 V CA -1.816 60.474 62.300 -0.018 0.000 0.850 116 V CB 1.618 33.430 31.823 -0.019 0.000 0.987 116 V HN 0.698 nan 8.190 nan 0.000 0.436 117 P HA 0.152 nan 4.420 nan 0.000 0.272 117 P C -0.175 177.100 177.300 -0.043 0.000 1.240 117 P CA -0.092 62.987 63.100 -0.034 0.000 0.791 117 P CB 0.933 32.613 31.700 -0.033 0.000 0.978 118 V N 2.497 122.388 119.914 -0.037 0.000 2.599 118 V HA -0.033 4.087 4.120 0.000 0.000 0.300 118 V C 1.288 177.332 176.094 -0.083 0.000 1.034 118 V CA 0.177 62.451 62.300 -0.043 0.000 1.115 118 V CB -0.611 31.208 31.823 -0.007 0.000 0.934 118 V HN 0.630 nan 8.190 nan 0.000 0.485 119 N N 3.567 122.211 118.700 -0.095 0.000 2.488 119 N HA 0.103 4.843 4.740 0.000 0.000 0.274 119 N C 0.559 175.915 175.510 -0.257 0.000 1.111 119 N CA 0.361 53.332 53.050 -0.132 0.000 0.974 119 N CB 1.568 40.004 38.487 -0.085 0.000 1.089 119 N HN 0.858 nan 8.380 nan 0.000 0.465 120 T N 0.798 115.083 114.554 -0.449 0.000 3.252 120 T HA 0.279 4.629 4.350 0.000 0.000 0.286 120 T C 0.773 175.032 174.700 -0.735 0.000 1.013 120 T CA -0.439 60.982 62.100 -1.132 0.000 0.914 120 T CB -0.417 67.861 68.868 -0.982 0.000 1.131 120 T HN 0.272 nan 8.240 nan 0.000 0.529 121 L N 1.940 123.001 121.223 -0.269 0.000 2.416 121 L HA 0.385 4.725 4.340 0.000 0.000 0.272 121 L C 0.023 176.950 176.870 0.096 0.000 1.161 121 L CA -0.719 54.074 54.840 -0.078 0.000 0.845 121 L CB 1.004 43.040 42.059 -0.039 0.000 1.119 121 L HN 0.080 nan 8.230 nan 0.000 0.464 122 V N 4.759 124.741 119.914 0.115 0.000 2.385 122 V HA 0.165 4.285 4.120 0.000 0.000 0.269 122 V C 0.137 176.297 176.094 0.109 0.000 1.043 122 V CA -0.474 61.939 62.300 0.189 0.000 0.906 122 V CB 1.540 33.455 31.823 0.153 0.000 0.995 122 V HN 0.403 nan 8.190 nan 0.000 0.467 123 V N 5.479 125.457 119.914 0.107 0.000 2.294 123 V HA 0.311 4.431 4.120 0.000 0.000 0.272 123 V C 0.249 176.372 176.094 0.049 0.000 1.027 123 V CA -0.446 61.894 62.300 0.067 0.000 0.823 123 V CB 1.155 33.018 31.823 0.067 0.000 1.030 123 V HN 1.062 nan 8.190 nan 0.000 0.457 124 D N 1.870 122.292 120.400 0.036 0.000 2.501 124 D HA 0.009 4.649 4.640 0.000 0.000 0.226 124 D C 1.182 177.491 176.300 0.015 0.000 1.198 124 D CA 0.179 54.191 54.000 0.020 0.000 0.830 124 D CB 0.350 41.160 40.800 0.018 0.000 1.014 124 D HN 0.541 nan 8.370 nan 0.000 0.496 125 T N -1.931 112.635 114.554 0.020 0.000 3.215 125 T HA 0.306 4.656 4.350 0.000 0.000 0.271 125 T C 0.751 175.462 174.700 0.019 0.000 1.012 125 T CA -0.570 61.540 62.100 0.016 0.000 0.899 125 T CB -0.319 68.559 68.868 0.016 0.000 1.089 125 T HN 0.034 nan 8.240 nan 0.000 0.552 126 L N 2.144 123.381 121.223 0.022 0.000 2.506 126 L HA 0.214 4.554 4.340 0.000 0.000 0.281 126 L C 1.163 178.044 176.870 0.018 0.000 1.228 126 L CA -0.382 54.473 54.840 0.026 0.000 0.850 126 L CB 0.212 42.290 42.059 0.032 0.000 1.110 126 L HN 0.259 nan 8.230 nan 0.000 0.496 127 S N 2.290 118.004 115.700 0.022 0.000 2.560 127 S HA 0.101 4.571 4.470 0.000 0.000 0.284 127 S C -1.392 173.214 174.600 0.010 0.000 1.327 127 S CA -1.034 57.176 58.200 0.016 0.000 1.055 127 S CB 0.859 64.072 63.200 0.022 0.000 0.868 127 S HN 0.407 nan 8.310 nan 0.000 0.506 128 P HA -0.088 nan 4.420 nan 0.000 0.218 128 P C 1.354 178.652 177.300 -0.003 0.000 1.146 128 P CA 1.418 64.512 63.100 -0.009 0.000 0.813 128 P CB -0.172 31.522 31.700 -0.010 0.000 0.778 129 T N -5.525 109.036 114.554 0.012 0.000 3.055 129 T HA 0.075 4.425 4.350 0.000 0.000 0.265 129 T C 1.031 175.759 174.700 0.047 0.000 1.111 129 T CA 0.130 62.245 62.100 0.024 0.000 1.118 129 T CB -0.599 68.285 68.868 0.028 0.000 0.909 129 T HN -0.097 nan 8.240 nan 0.000 0.501 130 S N 1.359 117.091 115.700 0.052 0.000 2.564 130 S HA 0.285 4.756 4.470 0.000 0.000 0.278 130 S C -0.518 174.157 174.600 0.126 0.000 1.333 130 S CA -1.004 57.255 58.200 0.100 0.000 1.048 130 S CB 0.155 63.410 63.200 0.092 0.000 0.900 130 S HN 0.603 nan 8.310 nan 0.000 0.505 131 W N 3.062 124.369 121.300 0.012 0.000 2.264 131 W HA 0.213 4.873 4.660 0.000 0.000 0.331 131 W C 0.209 176.742 176.519 0.024 0.000 1.364 131 W CA 0.259 57.611 57.345 0.011 0.000 1.253 131 W CB 0.224 29.689 29.460 0.009 0.000 1.215 131 W HN 0.526 nan 8.180 nan 0.000 0.561 132 Q N 4.770 124.200 119.800 -0.616 0.000 2.331 132 Q HA 0.584 4.924 4.340 0.000 0.000 0.272 132 Q C -0.842 174.658 176.000 -0.834 0.000 1.062 132 Q CA -0.864 54.683 55.803 -0.426 0.000 0.806 132 Q CB 1.864 30.445 28.738 -0.261 0.000 1.312 132 Q HN 0.613 nan 8.270 nan 0.000 0.431 133 A N 1.918 124.500 122.820 -0.397 0.000 2.351 133 A HA 0.373 4.693 4.320 0.000 0.000 0.257 133 A C 0.363 177.784 177.584 -0.272 0.000 1.087 133 A CA -0.137 51.743 52.037 -0.261 0.000 0.798 133 A CB 0.880 20.022 19.000 0.236 0.000 1.033 133 A HN 0.839 nan 8.150 nan 0.000 0.488 134 S N -0.625 114.943 115.700 -0.221 0.000 2.517 134 S HA 0.143 4.613 4.470 0.000 0.000 0.214 134 S C 0.760 175.257 174.600 -0.171 0.000 0.991 134 S CA 0.743 58.829 58.200 -0.190 0.000 0.906 134 S CB -0.027 63.079 63.200 -0.158 0.000 0.789 134 S HN 1.113 nan 8.310 nan 0.000 0.513 135 T N -1.237 113.255 114.554 -0.103 0.000 2.865 135 T HA 0.649 4.999 4.350 0.000 0.000 0.294 135 T C -1.020 173.617 174.700 -0.105 0.000 1.119 135 T CA -0.743 61.289 62.100 -0.112 0.000 1.007 135 T CB 0.734 69.639 68.868 0.061 0.000 1.225 135 T HN -0.079 nan 8.240 nan 0.000 0.515 136 F N 3.012 123.040 119.950 0.129 0.000 2.567 136 F HA 0.414 4.941 4.527 0.000 0.000 0.352 136 F C 0.351 176.189 175.800 0.063 0.000 1.229 136 F CA -1.649 56.380 58.000 0.048 0.000 1.228 136 F CB -0.761 38.240 39.000 0.002 0.000 1.568 136 F HN 0.553 nan 8.300 nan 0.000 0.634 137 F N -0.472 119.580 119.950 0.169 0.000 2.368 137 F HA 0.626 5.153 4.527 0.000 0.000 0.308 137 F C -0.081 175.790 175.800 0.119 0.000 1.198 137 F CA -1.750 56.326 58.000 0.126 0.000 1.130 137 F CB -0.221 38.844 39.000 0.109 0.000 1.300 137 F HN -0.150 nan 8.300 nan 0.000 0.537 138 V N 2.539 122.580 119.914 0.212 0.000 2.446 138 V HA 0.291 4.411 4.120 0.000 0.000 0.276 138 V C 0.124 176.245 176.094 0.045 0.000 1.030 138 V CA 0.003 62.352 62.300 0.082 0.000 1.033 138 V CB -0.387 31.505 31.823 0.115 0.000 0.993 138 V HN 0.727 nan 8.190 nan 0.000 0.477 139 R N 3.748 124.187 120.500 -0.101 0.000 2.771 139 R HA 0.444 4.784 4.340 0.000 0.000 0.274 139 R C 0.023 176.287 176.300 -0.060 0.000 0.987 139 R CA -0.930 55.090 56.100 -0.133 0.000 0.908 139 R CB 1.400 31.490 30.300 -0.351 0.000 1.213 139 R HN 0.705 nan 8.270 nan 0.000 0.468 140 N N 0.799 119.484 118.700 -0.024 0.000 2.721 140 N HA -0.201 4.539 4.740 0.000 0.000 0.249 140 N C 0.490 175.990 175.510 -0.017 0.000 1.072 140 N CA 1.568 54.605 53.050 -0.021 0.000 0.710 140 N CB -1.151 37.317 38.487 -0.033 0.000 0.993 140 N HN 1.078 nan 8.380 nan 0.000 0.547 141 G N -1.715 107.081 108.800 -0.006 0.000 2.168 141 G HA2 -0.344 3.616 3.960 0.000 0.000 0.263 141 G HA3 -0.344 3.616 3.960 0.000 0.000 0.263 141 G C 0.334 175.229 174.900 -0.008 0.000 0.977 141 G CA 1.005 46.104 45.100 -0.003 0.000 0.659 141 G HN 1.346 nan 8.290 nan 0.000 0.533 142 S N -0.573 115.116 115.700 -0.017 0.000 2.576 142 S HA 0.419 4.889 4.470 0.000 0.000 0.272 142 S C 0.161 174.751 174.600 -0.016 0.000 1.352 142 S CA 0.205 58.391 58.200 -0.023 0.000 1.021 142 S CB 1.652 64.831 63.200 -0.035 0.000 0.887 142 S HN 0.760 nan 8.310 nan 0.000 0.542 143 N N 1.932 120.615 118.700 -0.029 0.000 2.501 143 N HA 0.376 5.116 4.740 0.000 0.000 0.245 143 N C -1.775 173.718 175.510 -0.027 0.000 0.974 143 N CA -2.548 50.477 53.050 -0.041 0.000 0.941 143 N CB 1.344 39.777 38.487 -0.090 0.000 1.122 143 N HN 0.355 nan 8.380 nan 0.000 0.507 144 P HA -0.027 nan 4.420 nan 0.000 0.233 144 P C 0.297 177.618 177.300 0.036 0.000 1.167 144 P CA 0.772 63.889 63.100 0.028 0.000 0.770 144 P CB 0.565 32.297 31.700 0.053 0.000 0.837 145 E N -0.169 120.038 120.200 0.012 0.000 2.274 145 E HA -0.096 4.255 4.350 0.000 0.000 0.194 145 E C 0.913 177.516 176.600 0.006 0.000 0.996 145 E CA 0.591 57.017 56.400 0.044 0.000 0.840 145 E CB -0.117 29.550 29.700 -0.055 0.000 0.772 145 E HN 0.305 nan 8.360 nan 0.000 0.491 146 Q N 2.189 121.956 119.800 -0.054 0.000 2.295 146 Q HA 0.027 4.367 4.340 0.000 0.000 0.259 146 Q C -0.786 175.219 176.000 0.008 0.000 0.976 146 Q CA -0.173 55.596 55.803 -0.055 0.000 0.923 146 Q CB 0.826 29.521 28.738 -0.071 0.000 1.185 146 Q HN -0.193 nan 8.270 nan 0.000 0.410 147 D N 5.949 126.373 120.400 0.040 0.000 2.358 147 D HA 0.073 4.713 4.640 0.000 0.000 0.258 147 D C -1.687 174.627 176.300 0.023 0.000 1.223 147 D CA -1.880 52.145 54.000 0.041 0.000 0.886 147 D CB 1.286 42.124 40.800 0.063 0.000 1.120 147 D HN 0.434 nan 8.370 nan 0.000 0.482 148 P HA -0.099 nan 4.420 nan 0.000 0.221 148 P C 1.299 178.600 177.300 0.001 0.000 1.145 148 P CA 0.761 63.858 63.100 -0.006 0.000 0.795 148 P CB 0.328 32.012 31.700 -0.027 0.000 0.775 149 L N -1.406 119.822 121.223 0.009 0.000 2.592 149 L HA 0.159 4.499 4.340 0.000 0.000 0.227 149 L C 1.402 178.287 176.870 0.025 0.000 1.127 149 L CA 0.280 55.127 54.840 0.012 0.000 0.884 149 L CB -0.165 41.898 42.059 0.006 0.000 1.065 149 L HN -0.154 nan 8.230 nan 0.000 0.457 150 R N -0.099 120.425 120.500 0.040 0.000 2.772 150 R HA 0.220 4.560 4.340 0.000 0.000 0.358 150 R C -0.456 175.902 176.300 0.097 0.000 1.143 150 R CA -0.274 55.864 56.100 0.063 0.000 1.153 150 R CB 0.289 30.628 30.300 0.064 0.000 1.329 150 R HN 0.037 nan 8.270 nan 0.000 0.615 151 N N 0.483 119.215 118.700 0.053 0.000 2.471 151 N HA 0.403 5.143 4.740 0.000 0.000 0.288 151 N C -0.798 174.612 175.510 -0.167 0.000 1.220 151 N CA -0.694 52.365 53.050 0.014 0.000 0.893 151 N CB 1.245 39.738 38.487 0.011 0.000 1.256 151 N HN 0.097 nan 8.380 nan 0.000 0.534 152 L N 1.999 122.954 121.223 -0.446 0.000 2.504 152 L HA 0.216 4.556 4.340 0.000 0.000 0.249 152 L C 1.339 177.997 176.870 -0.353 0.000 1.120 152 L CA -0.256 54.193 54.840 -0.652 0.000 0.997 152 L CB 0.524 41.772 42.059 -1.353 0.000 1.349 152 L HN 0.658 nan 8.230 nan 0.000 0.439 153 S N -0.325 115.274 115.700 -0.169 0.000 2.419 153 S HA -0.124 4.346 4.470 0.000 0.000 0.233 153 S C 1.816 176.367 174.600 -0.080 0.000 1.016 153 S CA 1.039 59.191 58.200 -0.081 0.000 0.974 153 S CB -0.190 62.980 63.200 -0.049 0.000 0.786 153 S HN 0.638 nan 8.310 nan 0.000 0.492 154 G N 0.564 109.298 108.800 -0.110 0.000 2.650 154 G HA2 0.044 4.004 3.960 0.000 0.000 0.214 154 G HA3 0.044 4.004 3.960 0.000 0.000 0.214 154 G C 0.624 175.475 174.900 -0.081 0.000 1.136 154 G CA -0.180 44.868 45.100 -0.087 0.000 0.789 154 G HN 0.390 nan 8.290 nan 0.000 0.536 155 Q N 0.581 120.309 119.800 -0.121 0.000 2.311 155 Q HA 0.507 4.847 4.340 0.000 0.000 0.272 155 Q C -0.085 175.938 176.000 0.038 0.000 1.012 155 Q CA 0.250 56.017 55.803 -0.061 0.000 0.891 155 Q CB 1.379 30.042 28.738 -0.126 0.000 1.201 155 Q HN 0.286 nan 8.270 nan 0.000 0.391 156 A N 2.076 124.933 122.820 0.062 0.000 2.594 156 A HA 0.767 5.087 4.320 0.000 0.000 0.291 156 A C -0.993 176.663 177.584 0.119 0.000 1.105 156 A CA -0.533 51.553 52.037 0.080 0.000 0.694 156 A CB 1.400 20.425 19.000 0.041 0.000 1.291 156 A HN 0.489 nan 8.150 nan 0.000 0.410 157 V N -2.230 117.768 119.914 0.140 0.000 3.001 157 V HA 0.946 5.066 4.120 0.000 0.000 0.314 157 V C -0.495 175.686 176.094 0.144 0.000 1.099 157 V CA -0.495 61.909 62.300 0.174 0.000 0.989 157 V CB 1.601 33.587 31.823 0.272 0.000 1.040 157 V HN 0.896 nan 8.190 nan 0.000 0.434 158 T N 2.794 117.433 114.554 0.141 0.000 2.824 158 T HA 0.621 4.971 4.350 0.000 0.000 0.282 158 T C -0.396 174.346 174.700 0.070 0.000 0.993 158 T CA -0.496 61.676 62.100 0.119 0.000 0.967 158 T CB 1.216 70.191 68.868 0.178 0.000 0.960 158 T HN 0.785 nan 8.240 nan 0.000 0.441 159 R N 2.417 122.945 120.500 0.047 0.000 2.443 159 R HA 0.607 4.948 4.340 0.000 0.000 0.287 159 R C -0.794 175.521 176.300 0.024 0.000 1.425 159 R CA -0.598 55.503 56.100 0.001 0.000 1.300 159 R CB 0.943 31.216 30.300 -0.045 0.000 1.129 159 R HN 0.527 nan 8.270 nan 0.000 0.577 160 V N -1.875 118.055 119.914 0.028 0.000 3.178 160 V HA 0.475 4.595 4.120 0.000 0.000 0.302 160 V C -0.049 176.063 176.094 0.029 0.000 1.262 160 V CA -1.158 61.164 62.300 0.036 0.000 1.030 160 V CB 1.954 33.808 31.823 0.052 0.000 1.074 160 V HN 0.126 nan 8.190 nan 0.000 0.438 161 V N 2.816 122.751 119.914 0.035 0.000 2.540 161 V HA 0.502 4.622 4.120 0.000 0.000 0.297 161 V C 1.693 177.807 176.094 0.033 0.000 1.024 161 V CA 1.942 64.264 62.300 0.036 0.000 1.105 161 V CB 0.014 31.862 31.823 0.042 0.000 0.938 161 V HN 2.063 nan 8.190 nan 0.000 0.482 162 G N 3.299 112.113 108.800 0.024 0.000 2.213 162 G HA2 0.003 3.963 3.960 0.000 0.000 0.236 162 G HA3 0.003 3.963 3.960 0.000 0.000 0.236 162 G C 0.991 175.867 174.900 -0.039 0.000 0.991 162 G CA 0.246 45.348 45.100 0.003 0.000 0.629 162 G HN 2.133 nan 8.290 nan 0.000 0.517 163 G N 0.109 108.896 108.800 -0.021 0.000 2.574 163 G HA2 -0.246 3.714 3.960 0.000 0.000 0.282 163 G HA3 -0.246 3.714 3.960 0.000 0.000 0.282 163 G C 1.155 175.999 174.900 -0.092 0.000 1.257 163 G CA 1.165 46.243 45.100 -0.036 0.000 0.956 163 G HN 1.107 nan 8.290 nan 0.000 0.560 164 M N 1.420 120.929 119.600 -0.151 0.000 2.549 164 M HA -0.003 4.477 4.480 0.000 0.000 0.260 164 M C 2.674 178.631 176.300 -0.571 0.000 1.076 164 M CA 1.749 56.820 55.300 -0.382 0.000 1.090 164 M CB -0.237 32.233 32.600 -0.218 0.000 1.418 164 M HN 0.732 nan 8.290 nan 0.000 0.486 165 S N -0.455 114.964 115.700 -0.468 0.000 2.603 165 S HA -0.060 4.410 4.470 0.000 0.000 0.229 165 S C 1.683 176.145 174.600 -0.229 0.000 0.972 165 S CA 1.106 58.913 58.200 -0.655 0.000 0.935 165 S CB -0.956 61.862 63.200 -0.636 0.000 0.769 165 S HN 0.575 nan 8.310 nan 0.000 0.536 166 T N -0.613 113.816 114.554 -0.208 0.000 3.085 166 T HA 0.010 4.360 4.350 0.000 0.000 0.263 166 T C 1.381 175.917 174.700 -0.273 0.000 1.127 166 T CA 0.908 62.918 62.100 -0.149 0.000 1.103 166 T CB -0.686 68.183 68.868 0.003 0.000 0.921 166 T HN 0.910 nan 8.240 nan 0.000 0.510 167 H N -1.934 117.066 119.070 -0.115 0.000 3.540 167 H HA 0.201 4.758 4.556 0.000 0.000 0.259 167 H C 0.545 176.075 175.328 0.337 0.000 1.197 167 H CA -1.048 55.061 56.048 0.103 0.000 1.136 167 H CB -0.464 29.359 29.762 0.100 0.000 1.605 167 H HN 0.478 nan 8.280 nan 0.000 0.657 168 W N 2.797 124.038 121.300 -0.098 0.000 2.042 168 W HA 0.242 4.902 4.660 0.000 0.000 0.358 168 W C 0.069 176.702 176.519 0.191 0.000 1.325 168 W CA 0.022 57.427 57.345 0.099 0.000 1.311 168 W CB -0.245 29.202 29.460 -0.021 0.000 1.210 168 W HN -0.179 nan 8.180 nan 0.000 0.620 169 T N 0.918 115.462 114.554 -0.016 0.000 3.055 169 T HA -0.026 4.324 4.350 0.000 0.000 0.265 169 T C 1.073 175.381 174.700 -0.653 0.000 1.111 169 T CA 1.327 63.258 62.100 -0.282 0.000 1.118 169 T CB -0.495 68.364 68.868 -0.015 0.000 0.909 169 T HN 0.669 nan 8.240 nan 0.000 0.501 170 C N 0.847 119.399 119.300 -1.247 0.000 4.617 170 C HA -0.097 4.363 4.460 0.000 0.000 0.260 170 C C 1.078 175.583 174.990 -0.809 0.000 1.288 170 C CA -0.819 57.146 59.018 -1.756 0.000 1.668 170 C CB -2.660 24.538 27.740 -0.904 0.000 1.518 170 C HN 0.769 nan 8.230 nan 0.000 0.708 171 A N 1.142 123.710 122.820 -0.421 0.000 2.404 171 A HA 0.555 4.876 4.320 0.000 0.000 0.273 171 A C 0.770 178.285 177.584 -0.114 0.000 1.144 171 A CA 1.129 53.064 52.037 -0.171 0.000 0.806 171 A CB 0.177 19.143 19.000 -0.055 0.000 1.080 171 A HN 1.354 nan 8.150 nan 0.000 0.509 172 T N 1.712 116.217 114.554 -0.082 0.000 3.401 172 T HA 0.517 4.867 4.350 0.000 0.000 0.341 172 T C -2.686 171.979 174.700 -0.057 0.000 1.674 172 T CA -1.475 60.616 62.100 -0.015 0.000 1.600 172 T CB 0.568 69.475 68.868 0.064 0.000 0.974 172 T HN 0.465 nan 8.240 nan 0.000 0.672 173 P HA 0.392 nan 4.420 nan 0.000 0.279 173 P C -0.229 176.926 177.300 -0.242 0.000 1.252 173 P CA -0.687 62.318 63.100 -0.158 0.000 0.811 173 P CB 1.231 32.813 31.700 -0.197 0.000 1.035 174 R N 0.829 121.101 120.500 -0.380 0.000 2.615 174 R HA 0.404 4.744 4.340 0.000 0.000 0.270 174 R C 0.111 176.285 176.300 -0.211 0.000 1.081 174 R CA -0.461 55.210 56.100 -0.715 0.000 1.154 174 R CB 0.144 29.847 30.300 -0.994 0.000 1.063 174 R HN 0.366 nan 8.270 nan 0.000 0.519 175 F N 1.944 121.675 119.950 -0.365 0.000 2.412 175 F HA 0.043 4.570 4.527 0.000 0.000 0.348 175 F C 1.046 176.667 175.800 -0.300 0.000 1.102 175 F CA -1.542 56.263 58.000 -0.324 0.000 1.196 175 F CB 0.222 39.020 39.000 -0.338 0.000 1.144 175 F HN 0.560 nan 8.300 nan 0.000 0.541 176 D N 2.580 122.914 120.400 -0.109 0.000 2.384 176 D HA 0.090 4.730 4.640 0.000 0.000 0.244 176 D C 1.035 177.254 176.300 -0.135 0.000 1.251 176 D CA -0.367 53.566 54.000 -0.112 0.000 0.961 176 D CB 0.554 41.298 40.800 -0.093 0.000 1.116 176 D HN 0.486 nan 8.370 nan 0.000 0.484 177 R N -0.343 120.100 120.500 -0.095 0.000 2.091 177 R HA -0.165 4.175 4.340 0.000 0.000 0.238 177 R C 2.056 178.300 176.300 -0.094 0.000 1.136 177 R CA 1.829 57.877 56.100 -0.086 0.000 0.959 177 R CB -0.410 29.872 30.300 -0.029 0.000 0.856 177 R HN 0.747 nan 8.270 nan 0.000 0.437 178 E N 0.821 120.962 120.200 -0.098 0.000 2.333 178 E HA -0.226 4.124 4.350 0.000 0.000 0.198 178 E C 1.220 177.715 176.600 -0.175 0.000 1.007 178 E CA 1.087 57.437 56.400 -0.085 0.000 0.845 178 E CB -0.024 29.669 29.700 -0.012 0.000 0.766 178 E HN 0.467 nan 8.360 nan 0.000 0.507 179 Q N 0.133 119.740 119.800 -0.321 0.000 2.282 179 Q HA 0.185 4.526 4.340 0.000 0.000 0.206 179 Q C 0.258 176.165 176.000 -0.156 0.000 0.878 179 Q CA -0.208 55.337 55.803 -0.431 0.000 0.944 179 Q CB 0.704 28.876 28.738 -0.943 0.000 1.100 179 Q HN 0.043 nan 8.270 nan 0.000 0.509 180 R N 2.058 122.508 120.500 -0.083 0.000 2.514 180 R HA 0.326 4.666 4.340 0.000 0.000 0.301 180 R C -2.586 173.682 176.300 -0.053 0.000 0.962 180 R CA -2.082 53.959 56.100 -0.100 0.000 0.882 180 R CB 1.135 31.196 30.300 -0.398 0.000 1.143 180 R HN -0.116 nan 8.270 nan 0.000 0.452 181 P HA 0.076 nan 4.420 nan 0.000 0.274 181 P C -0.643 176.809 177.300 0.254 0.000 1.231 181 P CA -0.168 63.013 63.100 0.136 0.000 0.790 181 P CB 0.732 32.534 31.700 0.170 0.000 0.951 182 L N 2.423 123.772 121.223 0.209 0.000 2.380 182 L HA 0.167 4.507 4.340 0.000 0.000 0.273 182 L C 1.731 178.754 176.870 0.254 0.000 1.138 182 L CA -0.187 54.845 54.840 0.321 0.000 0.832 182 L CB 0.140 42.437 42.059 0.395 0.000 1.124 182 L HN 0.334 nan 8.230 nan 0.000 0.454 183 L N 3.359 124.773 121.223 0.318 0.000 2.515 183 L HA 0.212 4.552 4.340 0.000 0.000 0.223 183 L C -0.189 176.855 176.870 0.290 0.000 1.079 183 L CA 0.187 55.096 54.840 0.114 0.000 0.857 183 L CB 0.618 42.534 42.059 -0.238 0.000 1.050 183 L HN 0.324 nan 8.230 nan 0.000 0.476 184 V N 1.345 121.449 119.914 0.316 0.000 2.525 184 V HA 0.212 4.332 4.120 0.000 0.000 0.299 184 V C -0.292 175.905 176.094 0.172 0.000 1.034 184 V CA -1.096 61.327 62.300 0.206 0.000 0.863 184 V CB 1.726 33.611 31.823 0.103 0.000 0.999 184 V HN 0.170 nan 8.190 nan 0.000 0.423 185 K N 2.509 122.883 120.400 -0.043 0.000 2.202 185 K HA 0.298 4.618 4.320 0.000 0.000 0.264 185 K C -0.181 176.384 176.600 -0.059 0.000 1.010 185 K CA -0.504 55.693 56.287 -0.150 0.000 0.940 185 K CB 0.416 32.606 32.500 -0.516 0.000 0.983 185 K HN 0.650 nan 8.250 nan 0.000 0.475 186 D N 1.135 121.520 120.400 -0.025 0.000 2.706 186 D HA -0.189 4.451 4.640 0.000 0.000 0.230 186 D C -0.693 175.610 176.300 0.005 0.000 1.184 186 D CA 1.438 55.432 54.000 -0.009 0.000 0.628 186 D CB -0.727 40.054 40.800 -0.031 0.000 1.019 186 D HN 0.725 nan 8.370 nan 0.000 0.415 187 D N -1.638 118.779 120.400 0.028 0.000 2.668 187 D HA 0.325 4.965 4.640 0.000 0.000 0.234 187 D C 0.757 177.091 176.300 0.058 0.000 1.349 187 D CA 0.128 54.148 54.000 0.034 0.000 0.889 187 D CB 0.262 41.076 40.800 0.024 0.000 1.520 187 D HN -0.001 nan 8.370 nan 0.000 0.521 188 A N 2.080 124.936 122.820 0.059 0.000 1.969 188 A HA -0.123 4.197 4.320 0.000 0.000 0.218 188 A C 1.614 179.245 177.584 0.079 0.000 1.169 188 A CA 1.352 53.434 52.037 0.075 0.000 0.635 188 A CB 0.032 19.069 19.000 0.061 0.000 0.810 188 A HN 0.421 nan 8.150 nan 0.000 0.445 189 D N 0.031 120.468 120.400 0.061 0.000 2.149 189 D HA 0.038 4.678 4.640 0.000 0.000 0.201 189 D C 2.238 178.576 176.300 0.063 0.000 0.972 189 D CA 1.351 55.386 54.000 0.058 0.000 0.835 189 D CB -0.432 40.394 40.800 0.042 0.000 0.966 189 D HN 0.400 nan 8.370 nan 0.000 0.476 190 A N 0.927 123.781 122.820 0.056 0.000 1.902 190 A HA -0.223 4.097 4.320 0.000 0.000 0.217 190 A C 1.971 179.599 177.584 0.072 0.000 1.181 190 A CA 2.060 54.127 52.037 0.050 0.000 0.623 190 A CB -0.675 18.348 19.000 0.038 0.000 0.818 190 A HN 0.183 nan 8.150 nan 0.000 0.443 191 D N -0.297 120.170 120.400 0.110 0.000 2.097 191 D HA -0.165 4.475 4.640 0.000 0.000 0.195 191 D C 1.304 177.762 176.300 0.262 0.000 0.989 191 D CA 1.610 55.721 54.000 0.186 0.000 0.827 191 D CB -0.162 40.775 40.800 0.228 0.000 0.966 191 D HN 0.348 nan 8.370 nan 0.000 0.456 192 D N -0.315 120.208 120.400 0.205 0.000 2.123 192 D HA -0.136 4.504 4.640 0.000 0.000 0.196 192 D C 1.955 178.362 176.300 0.179 0.000 0.992 192 D CA 1.496 55.617 54.000 0.201 0.000 0.833 192 D CB -0.546 40.329 40.800 0.126 0.000 0.954 192 D HN 0.337 nan 8.370 nan 0.000 0.455 193 A N 0.472 123.359 122.820 0.112 0.000 1.930 193 A HA -0.166 4.155 4.320 0.000 0.000 0.217 193 A C 2.121 179.732 177.584 0.044 0.000 1.175 193 A CA 1.722 53.802 52.037 0.072 0.000 0.627 193 A CB -0.411 18.614 19.000 0.041 0.000 0.815 193 A HN 0.148 nan 8.150 nan 0.000 0.443 194 E N -0.844 119.364 120.200 0.013 0.000 2.072 194 E HA -0.170 4.180 4.350 0.000 0.000 0.191 194 E C 1.663 178.168 176.600 -0.158 0.000 0.985 194 E CA 1.366 57.702 56.400 -0.107 0.000 0.801 194 E CB -0.456 29.133 29.700 -0.185 0.000 0.750 194 E HN 0.714 nan 8.360 nan 0.000 0.452 195 W N 0.773 122.033 121.300 -0.065 0.000 2.358 195 W HA -0.099 4.561 4.660 0.000 0.000 0.303 195 W C 2.143 178.650 176.519 -0.018 0.000 1.208 195 W CA 1.305 58.573 57.345 -0.130 0.000 1.274 195 W CB -0.380 29.048 29.460 -0.054 0.000 1.138 195 W HN 0.241 nan 8.180 nan 0.000 0.515 196 D N 0.013 120.581 120.400 0.280 0.000 2.123 196 D HA -0.235 4.405 4.640 0.000 0.000 0.196 196 D C 2.169 178.540 176.300 0.118 0.000 0.992 196 D CA 1.611 55.741 54.000 0.217 0.000 0.833 196 D CB -0.199 40.687 40.800 0.144 0.000 0.954 196 D HN -0.037 nan 8.370 nan 0.000 0.455 197 R N -0.323 120.197 120.500 0.033 0.000 2.081 197 R HA -0.078 4.262 4.340 0.000 0.000 0.235 197 R C 2.404 178.658 176.300 -0.078 0.000 1.131 197 R CA 1.044 57.127 56.100 -0.028 0.000 0.960 197 R CB -0.269 29.995 30.300 -0.061 0.000 0.856 197 R HN 0.276 nan 8.270 nan 0.000 0.436 198 L N -0.523 120.617 121.223 -0.138 0.000 2.027 198 L HA -0.167 4.173 4.340 0.000 0.000 0.206 198 L C 2.327 179.118 176.870 -0.130 0.000 1.074 198 L CA 1.117 55.819 54.840 -0.230 0.000 0.745 198 L CB -0.609 41.198 42.059 -0.420 0.000 0.898 198 L HN 0.186 nan 8.230 nan 0.000 0.433 199 Y N 0.423 120.716 120.300 -0.012 0.000 2.165 199 Y HA -0.254 4.296 4.550 0.000 0.000 0.286 199 Y C 2.878 178.751 175.900 -0.045 0.000 1.155 199 Y CA 1.569 59.672 58.100 0.005 0.000 1.164 199 Y CB -1.154 37.343 38.460 0.061 0.000 0.978 199 Y HN 0.144 nan 8.280 nan 0.000 0.513 200 T N -0.426 114.199 114.554 0.119 0.000 2.746 200 T HA -0.214 4.136 4.350 0.000 0.000 0.267 200 T C 1.990 176.648 174.700 -0.070 0.000 1.039 200 T CA 1.744 63.860 62.100 0.027 0.000 1.142 200 T CB -0.161 68.715 68.868 0.015 0.000 0.866 200 T HN 0.225 nan 8.240 nan 0.000 0.444 201 K N 0.778 121.077 120.400 -0.169 0.000 2.057 201 K HA 0.063 4.383 4.320 0.000 0.000 0.206 201 K C 2.495 178.751 176.600 -0.573 0.000 1.050 201 K CA 1.027 57.078 56.287 -0.393 0.000 0.935 201 K CB -0.279 31.944 32.500 -0.460 0.000 0.715 201 K HN 0.252 nan 8.250 nan 0.000 0.439 202 A N 1.261 123.870 122.820 -0.352 0.000 1.933 202 A HA -0.208 4.112 4.320 0.000 0.000 0.218 202 A C 1.811 179.393 177.584 -0.002 0.000 1.175 202 A CA 1.781 53.685 52.037 -0.222 0.000 0.628 202 A CB -0.490 18.490 19.000 -0.034 0.000 0.814 202 A HN 0.459 nan 8.150 nan 0.000 0.444 203 E N -0.622 119.615 120.200 0.063 0.000 2.110 203 E HA -0.144 4.206 4.350 0.000 0.000 0.193 203 E C 2.257 178.933 176.600 0.126 0.000 0.988 203 E CA 1.139 57.621 56.400 0.137 0.000 0.804 203 E CB -0.190 29.565 29.700 0.091 0.000 0.745 203 E HN 0.583 nan 8.360 nan 0.000 0.458 204 S N -0.322 115.399 115.700 0.035 0.000 2.359 204 S HA -0.178 4.292 4.470 0.000 0.000 0.224 204 S C 1.816 176.546 174.600 0.217 0.000 1.035 204 S CA 1.048 59.294 58.200 0.077 0.000 1.018 204 S CB -0.219 62.983 63.200 0.003 0.000 0.876 204 S HN 0.278 nan 8.310 nan 0.000 0.448 205 Y N 0.004 120.314 120.300 0.017 0.000 2.224 205 Y HA 0.044 4.594 4.550 0.000 0.000 0.289 205 Y C 2.025 177.964 175.900 0.066 0.000 1.146 205 Y CA 0.285 58.365 58.100 -0.032 0.000 1.182 205 Y CB -0.977 37.377 38.460 -0.178 0.000 0.983 205 Y HN 0.331 nan 8.280 nan 0.000 0.524 206 F N 0.156 120.260 119.950 0.256 0.000 2.743 206 F HA 0.051 4.578 4.527 0.000 0.000 0.297 206 F C 0.824 176.738 175.800 0.189 0.000 1.131 206 F CA 0.126 58.269 58.000 0.240 0.000 1.426 206 F CB -0.295 38.867 39.000 0.270 0.000 1.116 206 F HN -0.021 nan 8.300 nan 0.000 0.583 207 Q N 0.598 120.587 119.800 0.315 0.000 2.463 207 Q HA -0.193 4.147 4.340 0.000 0.000 0.299 207 Q C 0.070 176.157 176.000 0.145 0.000 1.353 207 Q CA 0.738 56.652 55.803 0.185 0.000 0.828 207 Q CB -2.624 26.201 28.738 0.145 0.000 1.157 207 Q HN 0.209 nan 8.270 nan 0.000 0.436 208 T N -0.083 114.570 114.554 0.166 0.000 2.916 208 T HA 0.473 4.823 4.350 0.000 0.000 0.303 208 T C 0.767 175.501 174.700 0.057 0.000 1.025 208 T CA 0.551 62.714 62.100 0.106 0.000 1.142 208 T CB 1.340 70.282 68.868 0.124 0.000 0.947 208 T HN 0.490 nan 8.240 nan 0.000 0.544 209 G N 0.550 109.367 108.800 0.030 0.000 2.684 209 G HA2 0.547 4.507 3.960 0.000 0.000 0.290 209 G HA3 0.547 4.507 3.960 0.000 0.000 0.290 209 G C 0.038 174.949 174.900 0.018 0.000 1.425 209 G CA -0.587 44.522 45.100 0.014 0.000 0.822 209 G HN 0.632 nan 8.290 nan 0.000 0.482 210 T N -2.394 112.170 114.554 0.018 0.000 3.288 210 T HA 0.274 4.624 4.350 0.000 0.000 0.293 210 T C 0.079 174.798 174.700 0.031 0.000 1.008 210 T CA 0.468 62.588 62.100 0.034 0.000 0.929 210 T CB 0.370 69.262 68.868 0.041 0.000 1.152 210 T HN 0.509 nan 8.240 nan 0.000 0.517 211 D N 0.167 120.567 120.400 0.000 0.000 2.527 211 D HA 0.077 4.717 4.640 0.000 0.000 0.224 211 D C 1.229 177.473 176.300 -0.094 0.000 1.217 211 D CA -0.120 53.861 54.000 -0.032 0.000 0.819 211 D CB -0.059 40.716 40.800 -0.042 0.000 1.061 211 D HN 0.243 nan 8.370 nan 0.000 0.515 212 Q N -0.472 119.275 119.800 -0.089 0.000 2.436 212 Q HA 0.179 4.519 4.340 0.000 0.000 0.209 212 Q C 0.189 175.836 176.000 -0.588 0.000 0.965 212 Q CA 0.858 56.479 55.803 -0.303 0.000 0.910 212 Q CB -0.213 28.317 28.738 -0.346 0.000 0.980 212 Q HN 0.284 nan 8.270 nan 0.000 0.491 213 F N -0.252 119.535 119.950 -0.272 0.000 2.735 213 F HA 0.231 4.758 4.527 0.000 0.000 0.308 213 F C 1.149 176.754 175.800 -0.326 0.000 1.112 213 F CA -0.566 57.234 58.000 -0.333 0.000 1.235 213 F CB 0.392 39.111 39.000 -0.467 0.000 1.027 213 F HN -0.010 nan 8.300 nan 0.000 0.528 214 K N 0.257 120.575 120.400 -0.137 0.000 2.209 214 K HA -0.121 4.199 4.320 0.000 0.000 0.204 214 K C 0.762 177.307 176.600 -0.092 0.000 1.048 214 K CA 1.683 57.938 56.287 -0.054 0.000 0.940 214 K CB -0.169 32.280 32.500 -0.086 0.000 0.729 214 K HN 0.324 nan 8.250 nan 0.000 0.451 215 E N 1.611 121.649 120.200 -0.269 0.000 2.496 215 E HA 0.058 4.408 4.350 0.000 0.000 0.200 215 E C -0.706 175.795 176.600 -0.165 0.000 1.016 215 E CA -0.360 55.713 56.400 -0.545 0.000 0.962 215 E CB 0.966 30.183 29.700 -0.805 0.000 1.071 215 E HN 0.236 nan 8.360 nan 0.000 0.457 216 S N 0.373 116.091 115.700 0.030 0.000 2.548 216 S HA 0.162 4.632 4.470 0.000 0.000 0.277 216 S C 1.156 175.830 174.600 0.124 0.000 1.315 216 S CA -0.420 57.839 58.200 0.099 0.000 1.050 216 S CB 0.605 63.927 63.200 0.203 0.000 0.918 216 S HN 0.206 nan 8.310 nan 0.000 0.497 217 I N 4.560 125.077 120.570 -0.089 0.000 2.202 217 I HA -0.116 4.054 4.170 0.000 0.000 0.242 217 I C 2.716 178.663 176.117 -0.282 0.000 1.091 217 I CA 1.047 62.061 61.300 -0.476 0.000 1.368 217 I CB -0.200 37.288 38.000 -0.854 0.000 1.058 217 I HN 0.704 nan 8.210 nan 0.000 0.410 218 R N -0.490 119.933 120.500 -0.128 0.000 2.081 218 R HA -0.238 4.102 4.340 0.000 0.000 0.235 218 R C 2.342 178.668 176.300 0.043 0.000 1.131 218 R CA 1.773 57.848 56.100 -0.042 0.000 0.960 218 R CB -0.724 29.568 30.300 -0.012 0.000 0.856 218 R HN 0.437 nan 8.270 nan 0.000 0.436 219 H N 1.237 120.325 119.070 0.030 0.000 2.319 219 H HA -0.055 4.501 4.556 0.000 0.000 0.299 219 H C 1.791 177.189 175.328 0.116 0.000 1.092 219 H CA 1.902 57.991 56.048 0.067 0.000 1.302 219 H CB -0.091 29.743 29.762 0.121 0.000 1.373 219 H HN 0.131 nan 8.280 nan 0.000 0.497 220 N N 0.095 118.892 118.700 0.161 0.000 2.188 220 N HA -0.131 4.609 4.740 0.000 0.000 0.184 220 N C 2.041 177.703 175.510 0.253 0.000 1.018 220 N CA 1.037 54.234 53.050 0.245 0.000 0.858 220 N CB -0.267 38.568 38.487 0.580 0.000 0.989 220 N HN 0.302 nan 8.380 nan 0.000 0.426 221 L N 1.357 122.741 121.223 0.268 0.000 2.013 221 L HA -0.141 4.199 4.340 0.000 0.000 0.212 221 L C 2.162 179.091 176.870 0.098 0.000 1.073 221 L CA 1.428 56.425 54.840 0.262 0.000 0.753 221 L CB -0.573 41.589 42.059 0.171 0.000 0.890 221 L HN -0.106 nan 8.230 nan 0.000 0.432 222 V N -0.916 119.002 119.914 0.008 0.000 2.323 222 V HA -0.218 3.902 4.120 0.000 0.000 0.244 222 V C 2.391 178.409 176.094 -0.127 0.000 1.041 222 V CA 1.478 63.747 62.300 -0.052 0.000 1.025 222 V CB -0.532 31.235 31.823 -0.094 0.000 0.656 222 V HN 0.516 nan 8.190 nan 0.000 0.451 223 L N 1.061 122.172 121.223 -0.187 0.000 2.012 223 L HA -0.175 4.165 4.340 0.000 0.000 0.210 223 L C 2.166 178.967 176.870 -0.116 0.000 1.073 223 L CA 2.099 56.818 54.840 -0.203 0.000 0.748 223 L CB -0.921 40.975 42.059 -0.272 0.000 0.891 223 L HN 0.318 nan 8.230 nan 0.000 0.431 224 N N -0.117 118.565 118.700 -0.030 0.000 2.188 224 N HA -0.189 4.551 4.740 0.000 0.000 0.184 224 N C 1.830 177.320 175.510 -0.032 0.000 1.018 224 N CA 1.274 54.323 53.050 -0.002 0.000 0.858 224 N CB -0.319 38.193 38.487 0.042 0.000 0.989 224 N HN 0.298 nan 8.380 nan 0.000 0.426 225 K N 1.467 121.847 120.400 -0.033 0.000 2.057 225 K HA 0.054 4.374 4.320 0.000 0.000 0.207 225 K C 1.931 178.483 176.600 -0.079 0.000 1.049 225 K CA 0.922 57.187 56.287 -0.035 0.000 0.931 225 K CB -0.427 32.072 32.500 -0.001 0.000 0.714 225 K HN 0.125 nan 8.250 nan 0.000 0.440 226 L N -0.088 121.014 121.223 -0.201 0.000 2.109 226 L HA -0.119 4.221 4.340 0.000 0.000 0.207 226 L C 2.208 178.901 176.870 -0.295 0.000 1.086 226 L CA 1.454 56.066 54.840 -0.379 0.000 0.760 226 L CB -0.662 40.754 42.059 -1.071 0.000 0.910 226 L HN 0.230 nan 8.230 nan 0.000 0.437 227 T N -0.702 113.720 114.554 -0.220 0.000 2.684 227 T HA -0.257 4.094 4.350 0.000 0.000 0.267 227 T C 1.802 176.557 174.700 0.093 0.000 1.036 227 T CA 1.744 63.883 62.100 0.064 0.000 1.148 227 T CB -0.136 68.774 68.868 0.070 0.000 0.863 227 T HN 0.406 nan 8.240 nan 0.000 0.436 228 E N 0.666 120.880 120.200 0.022 0.000 2.072 228 E HA -0.174 4.177 4.350 0.000 0.000 0.191 228 E C 2.060 178.659 176.600 -0.002 0.000 0.985 228 E CA 0.935 57.342 56.400 0.012 0.000 0.801 228 E CB 0.005 29.695 29.700 -0.017 0.000 0.750 228 E HN 0.407 nan 8.360 nan 0.000 0.452 229 E N -0.240 119.945 120.200 -0.025 0.000 2.150 229 E HA -0.159 4.191 4.350 0.000 0.000 0.193 229 E C 1.051 177.498 176.600 -0.255 0.000 0.985 229 E CA 0.910 57.220 56.400 -0.150 0.000 0.814 229 E CB -0.099 29.482 29.700 -0.199 0.000 0.752 229 E HN 0.467 nan 8.360 nan 0.000 0.466 230 Y N 0.654 121.002 120.300 0.082 0.000 2.625 230 Y HA 0.171 4.721 4.550 0.000 0.000 0.285 230 Y C 0.655 176.625 175.900 0.117 0.000 1.168 230 Y CA -0.336 57.851 58.100 0.145 0.000 1.250 230 Y CB 0.150 38.805 38.460 0.324 0.000 1.130 230 Y HN -0.250 nan 8.280 nan 0.000 0.526 231 K N 0.764 121.255 120.400 0.152 0.000 2.491 231 K HA 0.083 4.403 4.320 0.000 0.000 0.279 231 K C 1.272 177.932 176.600 0.099 0.000 1.026 231 K CA 1.246 57.602 56.287 0.115 0.000 1.070 231 K CB -0.118 32.418 32.500 0.059 0.000 0.887 231 K HN 0.638 nan 8.250 nan 0.000 0.481 232 G N 3.169 112.029 108.800 0.100 0.000 2.168 232 G HA2 -0.315 3.645 3.960 0.000 0.000 0.263 232 G HA3 -0.315 3.645 3.960 0.000 0.000 0.263 232 G C 0.517 175.471 174.900 0.090 0.000 0.977 232 G CA 0.940 46.088 45.100 0.079 0.000 0.659 232 G HN 0.769 nan 8.290 nan 0.000 0.533 233 Q N -1.598 118.282 119.800 0.133 0.000 2.586 233 Q HA 0.268 4.608 4.340 0.000 0.000 0.243 233 Q C 1.176 177.256 176.000 0.133 0.000 0.846 233 Q CA 0.109 55.999 55.803 0.146 0.000 0.959 233 Q CB 0.951 29.808 28.738 0.198 0.000 1.227 233 Q HN 0.457 nan 8.270 nan 0.000 0.611 234 R N 0.664 121.253 120.500 0.149 0.000 2.698 234 R HA 0.398 4.739 4.340 0.000 0.000 0.275 234 R C -1.614 174.682 176.300 -0.006 0.000 1.001 234 R CA -0.684 55.395 56.100 -0.035 0.000 0.896 234 R CB 1.800 31.867 30.300 -0.387 0.000 1.218 234 R HN -0.013 nan 8.270 nan 0.000 0.462 235 D N 1.307 121.628 120.400 -0.130 0.000 2.198 235 D HA 0.439 5.079 4.640 0.000 0.000 0.247 235 D C -0.783 175.373 176.300 -0.240 0.000 1.010 235 D CA 0.014 53.992 54.000 -0.037 0.000 0.880 235 D CB 1.269 42.066 40.800 -0.005 0.000 1.209 235 D HN 0.149 nan 8.370 nan 0.000 0.451 236 F N 0.540 120.497 119.950 0.012 0.000 2.546 236 F HA 0.402 4.929 4.527 0.000 0.000 0.320 236 F C 0.551 176.365 175.800 0.024 0.000 1.076 236 F CA -0.613 57.385 58.000 -0.002 0.000 0.928 236 F CB 1.881 40.874 39.000 -0.011 0.000 1.189 236 F HN 0.207 nan 8.300 nan 0.000 0.465 237 Q N 0.009 119.928 119.800 0.198 0.000 2.814 237 Q HA 0.345 4.685 4.340 0.000 0.000 0.322 237 Q C -1.519 174.595 176.000 0.190 0.000 0.888 237 Q CA -1.313 54.589 55.803 0.166 0.000 0.768 237 Q CB 1.712 30.514 28.738 0.107 0.000 1.443 237 Q HN 0.609 nan 8.270 nan 0.000 0.497 238 Q N 0.879 120.808 119.800 0.214 0.000 2.337 238 Q HA 0.212 4.552 4.340 0.000 0.000 0.270 238 Q C -0.532 175.534 176.000 0.109 0.000 1.002 238 Q CA -0.178 55.756 55.803 0.219 0.000 0.888 238 Q CB 0.487 29.312 28.738 0.145 0.000 1.222 238 Q HN 0.557 nan 8.270 nan 0.000 0.400 239 I N 6.630 127.242 120.570 0.069 0.000 2.821 239 I HA -0.085 4.085 4.170 0.000 0.000 0.294 239 I C -1.966 174.168 176.117 0.027 0.000 1.210 239 I CA -1.217 60.101 61.300 0.030 0.000 1.430 239 I CB 0.114 38.097 38.000 -0.028 0.000 1.356 239 I HN 0.470 nan 8.210 nan 0.000 0.563 240 P HA 0.211 nan 4.420 nan 0.000 0.267 240 P C -0.924 176.373 177.300 -0.004 0.000 1.209 240 P CA 0.204 63.310 63.100 0.010 0.000 0.763 240 P CB 0.446 32.139 31.700 -0.011 0.000 0.816 241 L N 2.351 123.580 121.223 0.011 0.000 2.386 241 L HA 0.620 4.960 4.340 0.000 0.000 0.271 241 L C 0.229 177.094 176.870 -0.009 0.000 0.993 241 L CA -1.200 53.642 54.840 0.004 0.000 0.819 241 L CB 2.157 44.284 42.059 0.113 0.000 1.294 241 L HN 0.241 nan 8.230 nan 0.000 0.414 242 A N 3.134 125.907 122.820 -0.079 0.000 2.539 242 A HA 0.745 5.065 4.320 0.000 0.000 0.306 242 A C 0.063 177.662 177.584 0.026 0.000 1.392 242 A CA 0.220 52.248 52.037 -0.014 0.000 1.060 242 A CB -0.377 18.550 19.000 -0.123 0.000 1.134 242 A HN 0.828 nan 8.150 nan 0.000 0.542 243 A N 2.020 124.827 122.820 -0.021 0.000 2.581 243 A HA 0.687 5.007 4.320 0.000 0.000 0.294 243 A C -0.504 176.966 177.584 -0.189 0.000 1.035 243 A CA -0.475 51.453 52.037 -0.182 0.000 0.684 243 A CB 0.560 19.272 19.000 -0.480 0.000 1.282 243 A HN 0.689 nan 8.150 nan 0.000 0.417 244 T N 1.506 115.923 114.554 -0.229 0.000 2.840 244 T HA 0.491 4.841 4.350 0.000 0.000 0.287 244 T C 0.031 174.580 174.700 -0.252 0.000 0.991 244 T CA -0.417 61.574 62.100 -0.181 0.000 0.964 244 T CB 1.158 69.977 68.868 -0.083 0.000 0.954 244 T HN 0.729 nan 8.240 nan 0.000 0.438 245 R N 2.442 122.779 120.500 -0.271 0.000 2.489 245 R HA 0.201 4.541 4.340 0.000 0.000 0.287 245 R C 0.856 177.069 176.300 -0.145 0.000 1.053 245 R CA -0.254 55.679 56.100 -0.279 0.000 1.036 245 R CB 0.370 30.472 30.300 -0.329 0.000 0.966 245 R HN 0.436 nan 8.270 nan 0.000 0.432 246 R N 1.176 121.640 120.500 -0.060 0.000 2.225 246 R HA 0.120 4.460 4.340 0.000 0.000 0.194 246 R C 0.252 176.533 176.300 -0.032 0.000 0.957 246 R CA 0.718 56.812 56.100 -0.011 0.000 1.042 246 R CB 0.374 30.718 30.300 0.074 0.000 1.004 246 R HN 0.767 nan 8.270 nan 0.000 0.509 247 S N -1.310 114.377 115.700 -0.021 0.000 2.643 247 S HA 0.368 4.838 4.470 0.000 0.000 0.270 247 S C -2.628 171.938 174.600 -0.056 0.000 1.166 247 S CA -1.050 57.131 58.200 -0.032 0.000 0.815 247 S CB 2.107 65.306 63.200 -0.002 0.000 1.139 247 S HN -0.260 nan 8.310 nan 0.000 0.472 248 P HA 0.050 nan 4.420 nan 0.000 0.225 248 P C 0.915 178.185 177.300 -0.050 0.000 1.148 248 P CA 1.559 64.617 63.100 -0.070 0.000 0.779 248 P CB -0.156 31.520 31.700 -0.041 0.000 0.780 249 T N -6.561 107.995 114.554 0.003 0.000 3.170 249 T HA 0.309 4.659 4.350 0.000 0.000 0.288 249 T C -0.314 174.443 174.700 0.095 0.000 0.992 249 T CA -0.377 61.745 62.100 0.037 0.000 0.909 249 T CB -0.649 68.259 68.868 0.067 0.000 1.133 249 T HN -0.123 nan 8.240 nan 0.000 0.530 250 F N 1.526 121.413 119.950 -0.105 0.000 2.617 250 F HA 0.648 5.175 4.527 0.000 0.000 0.325 250 F C -1.531 174.139 175.800 -0.216 0.000 1.179 250 F CA -1.094 56.841 58.000 -0.108 0.000 0.965 250 F CB 1.879 40.834 39.000 -0.075 0.000 1.232 250 F HN -0.098 nan 8.300 nan 0.000 0.461 251 V N 5.442 125.001 119.914 -0.592 0.000 2.417 251 V HA 0.283 4.403 4.120 0.000 0.000 0.291 251 V C -0.306 175.245 176.094 -0.906 0.000 1.024 251 V CA -0.750 61.102 62.300 -0.746 0.000 0.861 251 V CB 1.650 32.831 31.823 -1.070 0.000 0.985 251 V HN 0.716 nan 8.190 nan 0.000 0.436 252 E N 4.699 124.624 120.200 -0.458 0.000 2.001 252 E HA 0.168 4.518 4.350 0.000 0.000 0.279 252 E C -1.086 175.317 176.600 -0.328 0.000 1.045 252 E CA -0.577 55.701 56.400 -0.203 0.000 0.833 252 E CB 0.483 30.251 29.700 0.113 0.000 1.077 252 E HN 0.632 nan 8.360 nan 0.000 0.397 253 W N 2.851 124.045 121.300 -0.176 0.000 2.190 253 W HA 0.117 4.777 4.660 0.000 0.000 0.330 253 W C 0.646 177.183 176.519 0.029 0.000 1.299 253 W CA -0.494 56.728 57.345 -0.204 0.000 1.215 253 W CB 0.881 29.982 29.460 -0.598 0.000 1.147 253 W HN 0.327 nan 8.180 nan 0.000 0.563 254 S N 1.568 117.464 115.700 0.326 0.000 2.632 254 S HA 0.626 5.096 4.470 0.000 0.000 0.267 254 S C 0.119 175.132 174.600 0.689 0.000 1.276 254 S CA -0.639 57.820 58.200 0.431 0.000 0.998 254 S CB 1.152 64.607 63.200 0.425 0.000 0.953 254 S HN 0.507 nan 8.310 nan 0.000 0.547 255 S N -0.256 115.798 115.700 0.591 0.000 2.757 255 S HA 0.698 5.168 4.470 0.000 0.000 0.285 255 S C 0.838 175.639 174.600 0.336 0.000 1.196 255 S CA -0.339 58.155 58.200 0.490 0.000 0.856 255 S CB 0.531 63.944 63.200 0.354 0.000 1.212 255 S HN 0.707 nan 8.310 nan 0.000 0.516 256 A N 1.619 124.531 122.820 0.154 0.000 1.927 256 A HA -0.214 4.106 4.320 0.000 0.000 0.220 256 A C 2.009 179.648 177.584 0.093 0.000 1.185 256 A CA 2.236 54.325 52.037 0.088 0.000 0.639 256 A CB -1.595 17.421 19.000 0.026 0.000 0.820 256 A HN 0.867 nan 8.150 nan 0.000 0.451 257 N N -0.642 118.119 118.700 0.101 0.000 2.137 257 N HA -0.166 4.574 4.740 0.000 0.000 0.190 257 N C 1.577 177.119 175.510 0.053 0.000 1.017 257 N CA 2.106 55.191 53.050 0.058 0.000 0.859 257 N CB -0.256 38.277 38.487 0.078 0.000 1.002 257 N HN 0.475 nan 8.380 nan 0.000 0.428 258 T N 0.491 115.126 114.554 0.135 0.000 2.788 258 T HA -0.062 4.288 4.350 0.000 0.000 0.268 258 T C 2.053 176.798 174.700 0.075 0.000 1.044 258 T CA 1.086 63.270 62.100 0.141 0.000 1.139 258 T CB -0.169 68.861 68.868 0.269 0.000 0.867 258 T HN 0.059 nan 8.240 nan 0.000 0.454 259 V N -0.491 119.457 119.914 0.056 0.000 2.323 259 V HA 0.159 4.279 4.120 0.000 0.000 0.244 259 V C 0.495 176.553 176.094 -0.061 0.000 1.041 259 V CA 0.989 63.244 62.300 -0.075 0.000 1.025 259 V CB -0.283 31.455 31.823 -0.142 0.000 0.656 259 V HN 0.499 nan 8.190 nan 0.000 0.451 260 F N 0.847 120.676 119.950 -0.201 0.000 2.605 260 F HA 0.369 4.896 4.527 0.000 0.000 0.320 260 F C 0.255 175.935 175.800 -0.200 0.000 1.159 260 F CA -1.523 56.325 58.000 -0.254 0.000 0.999 260 F CB 1.351 40.144 39.000 -0.345 0.000 1.258 260 F HN 0.170 nan 8.300 nan 0.000 0.464 261 D N 5.028 124.966 120.400 -0.769 0.000 2.371 261 D HA -0.080 4.560 4.640 0.000 0.000 0.221 261 D C 1.224 177.255 176.300 -0.448 0.000 0.986 261 D CA 1.157 54.868 54.000 -0.481 0.000 0.899 261 D CB -0.066 40.505 40.800 -0.381 0.000 0.902 261 D HN 0.706 nan 8.370 nan 0.000 0.530 262 L N -2.094 118.702 121.223 -0.713 0.000 4.625 262 L HA -0.250 4.090 4.340 0.000 0.000 0.428 262 L C -0.121 176.742 176.870 -0.012 0.000 1.129 262 L CA 0.526 55.251 54.840 -0.191 0.000 0.978 262 L CB -1.371 40.714 42.059 0.043 0.000 2.043 262 L HN 0.241 nan 8.230 nan 0.000 0.847 263 Q N 0.854 120.539 119.800 -0.192 0.000 2.327 263 Q HA 0.233 4.573 4.340 0.000 0.000 0.254 263 Q C 0.388 176.470 176.000 0.136 0.000 0.952 263 Q CA -0.152 55.625 55.803 -0.042 0.000 0.884 263 Q CB 0.674 29.343 28.738 -0.115 0.000 1.224 263 Q HN 0.125 nan 8.270 nan 0.000 0.422 264 N N 1.832 120.600 118.700 0.113 0.000 2.454 264 N HA 0.091 4.831 4.740 0.000 0.000 0.254 264 N C -0.293 175.285 175.510 0.114 0.000 1.228 264 N CA 0.415 53.532 53.050 0.113 0.000 0.900 264 N CB 0.589 39.039 38.487 -0.060 0.000 1.089 264 N HN 0.268 nan 8.380 nan 0.000 0.449 265 R N 1.127 121.717 120.500 0.150 0.000 2.795 265 R HA 0.491 4.831 4.340 0.000 0.000 0.275 265 R C -2.442 173.892 176.300 0.055 0.000 0.981 265 R CA -1.641 54.522 56.100 0.106 0.000 0.917 265 R CB 1.799 32.188 30.300 0.149 0.000 1.202 265 R HN 0.384 nan 8.270 nan 0.000 0.469 266 P HA 0.048 nan 4.420 nan 0.000 0.269 266 P C -1.310 176.033 177.300 0.072 0.000 1.209 266 P CA -0.120 63.041 63.100 0.101 0.000 0.776 266 P CB 0.552 32.368 31.700 0.194 0.000 0.876 267 N N -1.025 117.709 118.700 0.057 0.000 2.902 267 N HA 0.256 4.996 4.740 0.000 0.000 0.268 267 N C 0.611 176.136 175.510 0.026 0.000 1.450 267 N CA -0.767 52.302 53.050 0.032 0.000 0.819 267 N CB -0.556 37.937 38.487 0.009 0.000 1.540 267 N HN 0.043 nan 8.380 nan 0.000 0.545 268 T N -0.661 113.901 114.554 0.012 0.000 2.759 268 T HA -0.121 4.230 4.350 0.000 0.000 0.269 268 T C 0.305 175.008 174.700 0.005 0.000 1.042 268 T CA 1.981 64.086 62.100 0.008 0.000 1.140 268 T CB -0.533 68.335 68.868 0.000 0.000 0.864 268 T HN 0.558 nan 8.240 nan 0.000 0.455 269 D N 0.587 120.984 120.400 -0.005 0.000 2.277 269 D HA 0.255 4.896 4.640 0.000 0.000 0.208 269 D C 0.689 176.988 176.300 -0.003 0.000 0.962 269 D CA 0.567 54.560 54.000 -0.012 0.000 0.865 269 D CB 0.167 40.948 40.800 -0.032 0.000 0.939 269 D HN 0.375 nan 8.370 nan 0.000 0.510 270 A N 0.276 123.103 122.820 0.011 0.000 3.409 270 A HA 0.286 4.606 4.320 0.000 0.000 0.282 270 A C -2.062 175.560 177.584 0.064 0.000 1.064 270 A CA -0.802 51.253 52.037 0.030 0.000 0.889 270 A CB 0.642 19.653 19.000 0.018 0.000 1.251 270 A HN -0.116 nan 8.150 nan 0.000 0.538 271 P HA -0.048 nan 4.420 nan 0.000 0.233 271 P C 0.437 177.852 177.300 0.193 0.000 1.167 271 P CA 1.024 64.187 63.100 0.104 0.000 0.770 271 P CB 0.417 32.155 31.700 0.063 0.000 0.837 272 E N -0.341 119.968 120.200 0.182 0.000 2.548 272 E HA 0.134 4.484 4.350 0.000 0.000 0.206 272 E C 0.110 176.834 176.600 0.206 0.000 1.005 272 E CA -0.090 56.484 56.400 0.290 0.000 0.951 272 E CB 0.521 30.340 29.700 0.198 0.000 1.035 272 E HN 0.455 nan 8.360 nan 0.000 0.470 273 E N 1.008 121.273 120.200 0.109 0.000 2.227 273 E HA 0.453 4.803 4.350 0.000 0.000 0.268 273 E C -0.266 176.301 176.600 -0.055 0.000 0.990 273 E CA -0.548 55.871 56.400 0.031 0.000 0.856 273 E CB 1.494 31.238 29.700 0.073 0.000 1.159 273 E HN -0.112 nan 8.360 nan 0.000 0.401 274 R N 1.622 122.083 120.500 -0.066 0.000 2.502 274 R HA 0.446 4.786 4.340 0.000 0.000 0.298 274 R C -1.627 174.736 176.300 0.105 0.000 1.018 274 R CA -0.552 55.488 56.100 -0.099 0.000 0.899 274 R CB 1.069 31.189 30.300 -0.301 0.000 1.181 274 R HN 0.405 nan 8.270 nan 0.000 0.444 275 F N 2.214 122.133 119.950 -0.052 0.000 2.622 275 F HA 0.428 4.956 4.527 0.000 0.000 0.318 275 F C -1.781 173.953 175.800 -0.110 0.000 1.135 275 F CA -0.627 57.344 58.000 -0.048 0.000 1.015 275 F CB 1.969 41.011 39.000 0.069 0.000 1.275 275 F HN 0.419 nan 8.300 nan 0.000 0.457 276 N N 4.711 122.704 118.700 -1.178 0.000 2.295 276 N HA 0.605 5.345 4.740 0.000 0.000 0.293 276 N C -2.061 172.416 175.510 -1.721 0.000 1.040 276 N CA -0.659 51.655 53.050 -1.226 0.000 0.840 276 N CB 2.382 40.337 38.487 -0.887 0.000 1.468 276 N HN 0.569 nan 8.380 nan 0.000 0.478 277 L N 2.413 122.847 121.223 -1.314 0.000 2.295 277 L HA 0.639 4.979 4.340 0.000 0.000 0.285 277 L C -1.638 174.678 176.870 -0.922 0.000 1.035 277 L CA -0.299 54.024 54.840 -0.862 0.000 0.806 277 L CB 0.216 42.125 42.059 -0.250 0.000 1.214 277 L HN 0.473 nan 8.230 nan 0.000 0.426 278 F N 6.281 125.978 119.950 -0.422 0.000 2.443 278 F HA 0.531 5.058 4.527 0.000 0.000 0.369 278 F C -2.124 173.630 175.800 -0.076 0.000 1.090 278 F CA -2.046 55.803 58.000 -0.251 0.000 1.129 278 F CB 0.764 39.574 39.000 -0.316 0.000 1.367 278 F HN 0.419 nan 8.300 nan 0.000 0.465 279 P HA 0.320 nan 4.420 nan 0.000 0.276 279 P C -0.018 177.346 177.300 0.106 0.000 1.261 279 P CA -0.164 62.984 63.100 0.080 0.000 0.800 279 P CB 1.013 32.738 31.700 0.041 0.000 1.066 280 A N -0.940 121.926 122.820 0.075 0.000 2.822 280 A HA -0.099 4.221 4.320 0.000 0.000 0.287 280 A C -0.060 177.560 177.584 0.061 0.000 1.479 280 A CA 0.696 52.770 52.037 0.061 0.000 0.779 280 A CB -2.436 16.599 19.000 0.058 0.000 1.022 280 A HN 0.259 nan 8.150 nan 0.000 0.532 281 V N -0.122 119.843 119.914 0.085 0.000 2.409 281 V HA 0.654 4.774 4.120 0.000 0.000 0.290 281 V C 0.634 176.736 176.094 0.014 0.000 1.017 281 V CA -0.330 62.018 62.300 0.081 0.000 0.841 281 V CB 1.381 33.342 31.823 0.229 0.000 1.003 281 V HN 1.490 nan 8.190 nan 0.000 0.426 282 A N 4.171 126.974 122.820 -0.029 0.000 2.404 282 A HA 0.431 4.751 4.320 0.000 0.000 0.273 282 A C 0.164 177.722 177.584 -0.043 0.000 1.144 282 A CA -0.101 51.900 52.037 -0.059 0.000 0.806 282 A CB -0.054 18.946 19.000 -0.000 0.000 1.080 282 A HN 0.853 nan 8.150 nan 0.000 0.509 283 C N 2.884 122.136 119.300 -0.080 0.000 2.347 283 C HA 0.359 4.819 4.460 0.000 0.000 0.353 283 C C 1.373 176.328 174.990 -0.059 0.000 1.273 283 C CA -0.256 58.703 59.018 -0.098 0.000 1.861 283 C CB -0.280 27.396 27.740 -0.106 0.000 2.420 283 C HN 1.031 nan 8.230 nan 0.000 0.542 284 E N 0.954 121.135 120.200 -0.031 0.000 2.256 284 E HA 0.148 4.498 4.350 0.000 0.000 0.198 284 E C 0.358 176.936 176.600 -0.036 0.000 0.908 284 E CA 0.372 56.764 56.400 -0.013 0.000 0.915 284 E CB 0.542 30.257 29.700 0.024 0.000 0.890 284 E HN 0.590 nan 8.360 nan 0.000 0.484 285 R N 0.689 121.163 120.500 -0.043 0.000 2.604 285 R HA 0.275 4.615 4.340 0.000 0.000 0.270 285 R C -1.249 174.966 176.300 -0.142 0.000 1.052 285 R CA -0.512 55.532 56.100 -0.094 0.000 0.902 285 R CB 2.536 32.764 30.300 -0.120 0.000 1.233 285 R HN -0.075 nan 8.270 nan 0.000 0.455 286 V N 0.056 119.878 119.914 -0.153 0.000 2.481 286 V HA 0.588 4.708 4.120 0.000 0.000 0.286 286 V C -0.045 175.915 176.094 -0.223 0.000 1.042 286 V CA -0.747 61.423 62.300 -0.218 0.000 0.928 286 V CB 1.689 33.369 31.823 -0.238 0.000 0.986 286 V HN 0.376 nan 8.190 nan 0.000 0.462 287 V N 5.571 125.314 119.914 -0.285 0.000 2.383 287 V HA 0.446 4.566 4.120 0.000 0.000 0.275 287 V C 0.634 176.648 176.094 -0.133 0.000 1.036 287 V CA -0.437 61.715 62.300 -0.246 0.000 0.889 287 V CB 0.872 32.513 31.823 -0.303 0.000 0.985 287 V HN 0.934 nan 8.190 nan 0.000 0.459 288 R N 3.839 124.292 120.500 -0.080 0.000 2.441 288 R HA 0.295 4.635 4.340 0.000 0.000 0.284 288 R C 0.307 176.623 176.300 0.025 0.000 1.070 288 R CA -0.564 55.568 56.100 0.054 0.000 1.047 288 R CB 0.656 30.965 30.300 0.015 0.000 1.016 288 R HN 0.863 nan 8.270 nan 0.000 0.477 289 N N 1.490 120.225 118.700 0.058 0.000 2.399 289 N HA 0.009 4.749 4.740 0.000 0.000 0.250 289 N C 0.569 176.070 175.510 -0.015 0.000 1.272 289 N CA 0.086 53.140 53.050 0.008 0.000 0.928 289 N CB 0.584 39.073 38.487 0.004 0.000 1.158 289 N HN 0.573 nan 8.380 nan 0.000 0.463 290 A N 0.802 123.608 122.820 -0.024 0.000 1.978 290 A HA -0.104 4.216 4.320 0.000 0.000 0.220 290 A C 2.141 179.697 177.584 -0.047 0.000 1.170 290 A CA 1.071 53.089 52.037 -0.032 0.000 0.636 290 A CB -0.851 18.134 19.000 -0.025 0.000 0.810 290 A HN 0.670 nan 8.150 nan 0.000 0.448 291 L N -0.857 120.330 121.223 -0.061 0.000 2.552 291 L HA -0.040 4.300 4.340 0.000 0.000 0.227 291 L C 0.042 176.822 176.870 -0.149 0.000 1.146 291 L CA 0.033 54.821 54.840 -0.088 0.000 0.858 291 L CB -0.475 41.533 42.059 -0.085 0.000 0.969 291 L HN 0.410 nan 8.230 nan 0.000 0.451 292 N N 0.112 118.715 118.700 -0.162 0.000 2.725 292 N HA -0.186 4.554 4.740 0.000 0.000 0.251 292 N C 0.890 175.856 175.510 -0.907 0.000 1.031 292 N CA 1.059 53.914 53.050 -0.326 0.000 0.720 292 N CB -1.201 37.230 38.487 -0.093 0.000 0.930 292 N HN 0.548 nan 8.380 nan 0.000 0.543 293 S N -2.070 113.194 115.700 -0.726 0.000 2.649 293 S HA 0.254 4.724 4.470 0.000 0.000 0.246 293 S C 0.259 174.577 174.600 -0.470 0.000 1.057 293 S CA -0.114 57.703 58.200 -0.638 0.000 1.051 293 S CB 1.565 64.606 63.200 -0.264 0.000 1.018 293 S HN 0.395 nan 8.310 nan 0.000 0.569 294 E N 0.315 120.353 120.200 -0.269 0.000 2.375 294 E HA 0.414 4.764 4.350 0.000 0.000 0.280 294 E C -1.668 175.105 176.600 0.287 0.000 0.972 294 E CA -0.853 55.620 56.400 0.121 0.000 0.782 294 E CB 1.285 31.032 29.700 0.078 0.000 1.229 294 E HN 0.113 nan 8.360 nan 0.000 0.439 295 I N 3.510 124.219 120.570 0.233 0.000 2.395 295 I HA 0.122 4.292 4.170 0.000 0.000 0.289 295 I C 0.938 176.992 176.117 -0.105 0.000 1.023 295 I CA 0.133 61.390 61.300 -0.072 0.000 1.350 295 I CB 1.207 38.901 38.000 -0.511 0.000 1.409 295 I HN 0.700 nan 8.210 nan 0.000 0.507 296 E N 3.174 123.306 120.200 -0.113 0.000 2.340 296 E HA 0.080 4.430 4.350 0.000 0.000 0.198 296 E C 0.307 176.940 176.600 0.055 0.000 0.961 296 E CA 0.370 56.779 56.400 0.013 0.000 0.905 296 E CB 0.598 30.309 29.700 0.019 0.000 0.884 296 E HN 0.741 nan 8.360 nan 0.000 0.491 297 S N -0.525 115.121 115.700 -0.090 0.000 2.643 297 S HA 0.482 4.952 4.470 0.000 0.000 0.266 297 S C -1.608 172.969 174.600 -0.038 0.000 1.130 297 S CA -1.057 57.199 58.200 0.092 0.000 0.817 297 S CB 1.168 64.472 63.200 0.172 0.000 1.107 297 S HN 0.012 nan 8.310 nan 0.000 0.471 298 L N 1.719 123.045 121.223 0.173 0.000 2.325 298 L HA 0.571 4.911 4.340 0.000 0.000 0.281 298 L C -0.879 176.081 176.870 0.150 0.000 1.004 298 L CA -0.162 54.727 54.840 0.080 0.000 0.823 298 L CB 1.075 43.209 42.059 0.125 0.000 1.236 298 L HN 0.910 nan 8.230 nan 0.000 0.415 299 H N 6.140 125.169 119.070 -0.069 0.000 2.620 299 H HA 0.511 5.067 4.556 0.000 0.000 0.313 299 H C -0.240 175.033 175.328 -0.091 0.000 1.075 299 H CA -0.471 55.541 56.048 -0.060 0.000 1.397 299 H CB 1.162 30.894 29.762 -0.050 0.000 1.446 299 H HN 0.688 nan 8.280 nan 0.000 0.493 300 I N -0.027 120.545 120.570 0.002 0.000 3.108 300 I HA 0.442 4.612 4.170 0.000 0.000 0.312 300 I C -0.881 175.295 176.117 0.099 0.000 1.095 300 I CA -0.977 60.295 61.300 -0.047 0.000 1.000 300 I CB 2.999 40.831 38.000 -0.279 0.000 1.229 300 I HN 0.592 nan 8.210 nan 0.000 0.454 301 H N 2.178 121.243 119.070 -0.008 0.000 3.013 301 H HA 0.218 4.774 4.556 0.000 0.000 0.326 301 H C -1.654 173.721 175.328 0.077 0.000 0.973 301 H CA -0.666 55.400 56.048 0.028 0.000 1.369 301 H CB 1.644 31.415 29.762 0.016 0.000 1.598 301 H HN 0.787 nan 8.280 nan 0.000 0.518 302 D N 5.666 126.105 120.400 0.065 0.000 2.338 302 D HA 0.015 4.655 4.640 0.000 0.000 0.255 302 D C 1.077 177.245 176.300 -0.220 0.000 1.237 302 D CA -0.116 53.894 54.000 0.017 0.000 0.883 302 D CB 0.986 41.918 40.800 0.221 0.000 1.087 302 D HN 0.666 nan 8.370 nan 0.000 0.485 303 L N 4.247 125.346 121.223 -0.207 0.000 2.395 303 L HA -0.077 4.263 4.340 0.000 0.000 0.218 303 L C 1.934 178.760 176.870 -0.073 0.000 1.130 303 L CA 0.094 54.803 54.840 -0.217 0.000 0.826 303 L CB -0.064 41.954 42.059 -0.069 0.000 0.941 303 L HN 0.505 nan 8.230 nan 0.000 0.451 304 I N -0.367 120.193 120.570 -0.016 0.000 2.270 304 I HA -0.150 4.020 4.170 0.000 0.000 0.239 304 I C 2.749 178.883 176.117 0.029 0.000 1.080 304 I CA 1.689 63.001 61.300 0.019 0.000 1.383 304 I CB -1.178 36.846 38.000 0.040 0.000 1.097 304 I HN 0.292 nan 8.210 nan 0.000 0.420 305 S N 0.506 116.237 115.700 0.051 0.000 2.436 305 S HA 0.069 4.539 4.470 0.000 0.000 0.228 305 S C 1.846 176.482 174.600 0.061 0.000 1.014 305 S CA 0.929 59.169 58.200 0.068 0.000 0.950 305 S CB -0.028 63.241 63.200 0.115 0.000 0.784 305 S HN 0.637 nan 8.310 nan 0.000 0.504 306 G N 0.938 109.768 108.800 0.051 0.000 2.176 306 G HA2 -0.196 3.764 3.960 0.000 0.000 0.253 306 G HA3 -0.196 3.764 3.960 0.000 0.000 0.253 306 G C -0.380 174.626 174.900 0.178 0.000 0.979 306 G CA 0.165 45.343 45.100 0.130 0.000 0.641 306 G HN 0.568 nan 8.290 nan 0.000 0.530 307 D N 0.406 120.856 120.400 0.082 0.000 2.339 307 D HA 0.544 5.184 4.640 0.000 0.000 0.245 307 D C 0.954 177.159 176.300 -0.159 0.000 1.115 307 D CA 0.152 54.078 54.000 -0.123 0.000 0.917 307 D CB 0.600 41.242 40.800 -0.262 0.000 1.192 307 D HN 0.375 nan 8.370 nan 0.000 0.428 308 R N 0.761 120.985 120.500 -0.459 0.000 2.711 308 R HA 0.643 4.983 4.340 0.000 0.000 0.284 308 R C -0.797 175.084 176.300 -0.698 0.000 0.968 308 R CA -0.668 55.222 56.100 -0.349 0.000 0.924 308 R CB 1.306 31.458 30.300 -0.247 0.000 1.162 308 R HN 0.305 nan 8.270 nan 0.000 0.465 309 F N -0.237 119.638 119.950 -0.125 0.000 2.662 309 F HA 0.291 4.818 4.527 0.000 0.000 0.312 309 F C -0.284 175.398 175.800 -0.196 0.000 1.113 309 F CA -0.953 56.961 58.000 -0.142 0.000 0.951 309 F CB 1.903 40.840 39.000 -0.105 0.000 1.344 309 F HN 0.403 nan 8.300 nan 0.000 0.462 310 E N 2.313 122.560 120.200 0.078 0.000 2.199 310 E HA 0.534 4.884 4.350 0.000 0.000 0.265 310 E C -1.793 174.887 176.600 0.133 0.000 0.882 310 E CA -0.592 55.848 56.400 0.067 0.000 0.759 310 E CB 1.362 31.068 29.700 0.011 0.000 1.148 310 E HN 0.452 nan 8.360 nan 0.000 0.412 311 I N 3.428 124.083 120.570 0.140 0.000 2.404 311 I HA 0.368 4.538 4.170 0.000 0.000 0.293 311 I C -0.103 176.161 176.117 0.244 0.000 0.992 311 I CA -0.852 60.546 61.300 0.164 0.000 1.149 311 I CB 1.286 39.341 38.000 0.092 0.000 1.315 311 I HN 0.596 nan 8.210 nan 0.000 0.446 312 K N 3.985 124.523 120.400 0.230 0.000 2.164 312 K HA 0.857 5.177 4.320 0.000 0.000 0.258 312 K C -0.944 175.748 176.600 0.154 0.000 0.951 312 K CA -0.317 56.111 56.287 0.234 0.000 0.844 312 K CB 2.077 34.677 32.500 0.165 0.000 1.099 312 K HN 0.836 nan 8.250 nan 0.000 0.435 313 A N 2.213 125.040 122.820 0.013 0.000 2.602 313 A HA 0.346 4.666 4.320 0.000 0.000 0.290 313 A C -0.591 176.881 177.584 -0.188 0.000 1.114 313 A CA -0.671 51.249 52.037 -0.196 0.000 0.683 313 A CB 1.019 19.711 19.000 -0.513 0.000 1.281 313 A HN 0.756 nan 8.150 nan 0.000 0.416 314 D N -0.549 119.779 120.400 -0.119 0.000 2.194 314 D HA 0.122 4.762 4.640 0.000 0.000 0.204 314 D C 0.304 176.495 176.300 -0.182 0.000 0.964 314 D CA 1.679 55.670 54.000 -0.015 0.000 0.846 314 D CB 0.232 41.081 40.800 0.082 0.000 0.962 314 D HN 0.229 nan 8.370 nan 0.000 0.490 315 V N 0.579 120.235 119.914 -0.430 0.000 2.709 315 V HA 0.282 4.402 4.120 0.000 0.000 0.308 315 V C -1.325 174.497 176.094 -0.454 0.000 1.062 315 V CA -0.908 61.142 62.300 -0.418 0.000 0.901 315 V CB 1.948 33.419 31.823 -0.587 0.000 1.003 315 V HN -0.080 nan 8.190 nan 0.000 0.425 316 Y N 2.781 123.061 120.300 -0.033 0.000 2.328 316 Y HA 0.707 5.257 4.550 0.000 0.000 0.336 316 Y C -0.132 175.729 175.900 -0.064 0.000 0.960 316 Y CA -0.969 57.101 58.100 -0.049 0.000 1.134 316 Y CB 2.078 40.509 38.460 -0.047 0.000 1.166 316 Y HN 0.345 nan 8.280 nan 0.000 0.464 317 V N 5.465 125.342 119.914 -0.062 0.000 2.444 317 V HA 0.393 4.513 4.120 0.000 0.000 0.294 317 V C -0.442 175.517 176.094 -0.224 0.000 1.022 317 V CA -0.919 61.231 62.300 -0.249 0.000 0.850 317 V CB 1.706 33.153 31.823 -0.626 0.000 0.992 317 V HN 0.603 nan 8.190 nan 0.000 0.426 318 L N 5.228 126.317 121.223 -0.224 0.000 2.262 318 L HA 0.554 4.894 4.340 0.000 0.000 0.288 318 L C 0.307 177.071 176.870 -0.177 0.000 1.035 318 L CA -0.163 54.566 54.840 -0.186 0.000 0.820 318 L CB 1.519 43.445 42.059 -0.221 0.000 1.204 318 L HN 0.814 nan 8.230 nan 0.000 0.424 319 T N -1.485 113.000 114.554 -0.114 0.000 3.630 319 T HA 0.378 4.728 4.350 0.000 0.000 0.238 319 T C 0.608 175.310 174.700 0.005 0.000 1.195 319 T CA -0.175 61.900 62.100 -0.043 0.000 1.433 319 T CB 1.066 69.912 68.868 -0.036 0.000 0.940 319 T HN 0.537 nan 8.240 nan 0.000 0.641 320 A N 0.788 123.620 122.820 0.020 0.000 2.308 320 A HA 0.785 5.105 4.320 0.000 0.000 0.217 320 A C 1.360 179.016 177.584 0.120 0.000 1.216 320 A CA 0.092 52.162 52.037 0.055 0.000 0.864 320 A CB -0.593 18.437 19.000 0.050 0.000 0.902 320 A HN 1.741 nan 8.150 nan 0.000 0.499 321 G N -2.575 106.301 108.800 0.127 0.000 2.629 321 G HA2 0.291 4.251 3.960 0.000 0.000 0.686 321 G HA3 0.291 4.251 3.960 0.000 0.000 0.686 321 G C 0.712 175.727 174.900 0.191 0.000 1.232 321 G CA -0.280 44.913 45.100 0.155 0.000 0.803 321 G HN 1.256 nan 8.290 nan 0.000 0.638 322 A N -0.220 122.701 122.820 0.168 0.000 1.940 322 A HA 0.178 4.498 4.320 0.000 0.000 0.219 322 A C 2.627 180.303 177.584 0.154 0.000 1.176 322 A CA 3.243 55.366 52.037 0.143 0.000 0.631 322 A CB -0.334 18.724 19.000 0.096 0.000 0.814 322 A HN 1.586 nan 8.150 nan 0.000 0.446 323 V N -1.215 118.763 119.914 0.106 0.000 2.379 323 V HA -0.163 3.957 4.120 0.000 0.000 0.243 323 V C 2.217 178.278 176.094 -0.055 0.000 1.035 323 V CA 2.100 64.412 62.300 0.019 0.000 1.035 323 V CB -0.920 30.828 31.823 -0.125 0.000 0.673 323 V HN 0.723 nan 8.190 nan 0.000 0.457 324 H N -0.214 118.935 119.070 0.131 0.000 2.502 324 H HA -0.003 4.553 4.556 0.000 0.000 0.283 324 H C 2.248 177.574 175.328 -0.004 0.000 1.015 324 H CA 1.026 57.105 56.048 0.052 0.000 1.298 324 H CB 0.068 29.839 29.762 0.016 0.000 1.411 324 H HN 0.303 nan 8.280 nan 0.000 0.556 325 N N -0.287 118.477 118.700 0.107 0.000 2.120 325 N HA -0.114 4.626 4.740 0.000 0.000 0.188 325 N C 1.702 177.187 175.510 -0.041 0.000 1.024 325 N CA 1.698 54.745 53.050 -0.004 0.000 0.852 325 N CB -0.406 38.061 38.487 -0.034 0.000 1.003 325 N HN 0.319 nan 8.380 nan 0.000 0.424 326 T N 0.735 115.335 114.554 0.076 0.000 2.777 326 T HA -0.154 4.196 4.350 0.000 0.000 0.266 326 T C 1.845 176.380 174.700 -0.275 0.000 1.040 326 T CA 1.034 63.173 62.100 0.066 0.000 1.141 326 T CB -0.169 68.881 68.868 0.304 0.000 0.868 326 T HN 0.345 nan 8.240 nan 0.000 0.444 327 Q N 0.376 119.896 119.800 -0.467 0.000 2.050 327 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 327 Q C 2.333 178.046 176.000 -0.478 0.000 0.980 327 Q CA 1.171 56.387 55.803 -0.977 0.000 0.840 327 Q CB -0.288 28.181 28.738 -0.448 0.000 0.898 327 Q HN 0.493 nan 8.270 nan 0.000 0.424 328 L N 0.264 121.347 121.223 -0.232 0.000 2.046 328 L HA -0.191 4.149 4.340 0.000 0.000 0.208 328 L C 2.207 178.980 176.870 -0.160 0.000 1.077 328 L CA 0.936 55.681 54.840 -0.158 0.000 0.747 328 L CB -0.104 41.883 42.059 -0.120 0.000 0.896 328 L HN 0.324 nan 8.230 nan 0.000 0.432 329 L N -1.493 119.616 121.223 -0.190 0.000 2.027 329 L HA -0.211 4.129 4.340 0.000 0.000 0.206 329 L C 2.445 179.333 176.870 0.030 0.000 1.074 329 L CA 0.948 55.704 54.840 -0.140 0.000 0.745 329 L CB -0.523 41.365 42.059 -0.285 0.000 0.898 329 L HN 0.077 nan 8.230 nan 0.000 0.433 330 V N 0.029 119.884 119.914 -0.098 0.000 2.343 330 V HA -0.293 3.827 4.120 0.000 0.000 0.247 330 V C 2.123 178.176 176.094 -0.068 0.000 1.051 330 V CA 2.067 64.329 62.300 -0.065 0.000 1.036 330 V CB -0.729 31.006 31.823 -0.148 0.000 0.654 330 V HN 0.494 nan 8.190 nan 0.000 0.451 331 N N -0.006 118.613 118.700 -0.136 0.000 2.443 331 N HA -0.115 4.625 4.740 0.000 0.000 0.184 331 N C 1.572 177.053 175.510 -0.049 0.000 1.037 331 N CA 1.242 54.241 53.050 -0.084 0.000 0.896 331 N CB -0.069 38.361 38.487 -0.095 0.000 0.959 331 N HN 0.399 nan 8.380 nan 0.000 0.442 332 S N -1.639 114.054 115.700 -0.011 0.000 2.556 332 S HA 0.310 4.780 4.470 0.000 0.000 0.216 332 S C 1.072 175.628 174.600 -0.073 0.000 0.970 332 S CA 0.307 58.505 58.200 -0.003 0.000 0.912 332 S CB 0.557 63.818 63.200 0.102 0.000 0.790 332 S HN 0.554 nan 8.310 nan 0.000 0.504 333 G N 1.046 109.810 108.800 -0.060 0.000 2.144 333 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 333 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 333 G C -0.079 174.695 174.900 -0.209 0.000 0.988 333 G CA -0.548 44.467 45.100 -0.142 0.000 0.659 333 G HN 0.409 nan 8.290 nan 0.000 0.522 334 F N 0.895 120.799 119.950 -0.078 0.000 2.371 334 F HA 0.552 5.079 4.527 0.000 0.000 0.329 334 F C 1.579 177.374 175.800 -0.008 0.000 1.107 334 F CA 0.965 58.929 58.000 -0.059 0.000 1.137 334 F CB 1.086 40.017 39.000 -0.115 0.000 1.214 334 F HN 0.774 nan 8.300 nan 0.000 0.536 335 G N 1.948 110.878 108.800 0.217 0.000 2.564 335 G HA2 -0.290 3.670 3.960 0.000 0.000 0.273 335 G HA3 -0.290 3.670 3.960 0.000 0.000 0.273 335 G C -0.785 174.183 174.900 0.115 0.000 1.242 335 G CA -0.041 45.159 45.100 0.166 0.000 0.951 335 G HN 0.825 nan 8.290 nan 0.000 0.564 336 Q N -1.086 118.788 119.800 0.123 0.000 2.356 336 Q HA 0.662 5.003 4.340 0.000 0.000 0.270 336 Q C -0.893 175.185 176.000 0.131 0.000 1.058 336 Q CA -1.020 54.836 55.803 0.090 0.000 0.802 336 Q CB 1.762 30.532 28.738 0.055 0.000 1.303 336 Q HN 0.818 nan 8.270 nan 0.000 0.444 337 L N 3.252 124.538 121.223 0.106 0.000 2.375 337 L HA 0.777 5.117 4.340 0.000 0.000 0.271 337 L C 0.289 177.234 176.870 0.125 0.000 1.107 337 L CA 1.684 56.614 54.840 0.149 0.000 0.806 337 L CB 1.152 43.274 42.059 0.105 0.000 1.146 337 L HN 0.850 nan 8.230 nan 0.000 0.447 338 G N 3.454 112.380 108.800 0.211 0.000 2.728 338 G HA2 -0.223 3.737 3.960 0.000 0.000 0.294 338 G HA3 -0.223 3.737 3.960 0.000 0.000 0.294 338 G C -0.491 174.288 174.900 -0.201 0.000 1.342 338 G CA -0.193 44.984 45.100 0.129 0.000 0.866 338 G HN 0.907 nan 8.290 nan 0.000 0.534 339 R N 0.811 120.974 120.500 -0.561 0.000 2.522 339 R HA 0.367 4.707 4.340 0.000 0.000 0.284 339 R C -1.854 173.996 176.300 -0.749 0.000 1.032 339 R CA -0.632 54.709 56.100 -1.266 0.000 1.049 339 R CB 0.021 29.849 30.300 -0.786 0.000 0.956 339 R HN 0.361 nan 8.270 nan 0.000 0.422 340 P HA -0.050 nan 4.420 nan 0.000 0.265 340 P C -1.298 175.840 177.300 -0.269 0.000 1.193 340 P CA 0.290 63.150 63.100 -0.400 0.000 0.765 340 P CB 0.419 31.912 31.700 -0.345 0.000 0.823 341 N N 3.319 121.920 118.700 -0.166 0.000 2.558 341 N HA 0.190 4.930 4.740 0.000 0.000 0.285 341 N C -2.265 173.200 175.510 -0.074 0.000 1.112 341 N CA -1.807 51.173 53.050 -0.117 0.000 0.857 341 N CB 1.700 40.124 38.487 -0.106 0.000 1.376 341 N HN 0.065 nan 8.380 nan 0.000 0.526 342 P HA 0.137 nan 4.420 nan 0.000 0.249 342 P C 0.524 177.808 177.300 -0.028 0.000 1.241 342 P CA 0.265 63.341 63.100 -0.039 0.000 0.781 342 P CB 0.257 31.934 31.700 -0.038 0.000 1.088 343 A N -0.829 121.972 122.820 -0.032 0.000 2.197 343 A HA 0.091 4.411 4.320 0.000 0.000 0.210 343 A C 1.174 178.746 177.584 -0.020 0.000 1.180 343 A CA 0.117 52.140 52.037 -0.024 0.000 0.846 343 A CB -0.272 18.713 19.000 -0.026 0.000 0.884 343 A HN 0.116 nan 8.150 nan 0.000 0.487 344 N N 1.625 120.311 118.700 -0.023 0.000 2.904 344 N HA 0.213 4.953 4.740 0.000 0.000 0.257 344 N C -3.078 172.425 175.510 -0.011 0.000 1.363 344 N CA -1.251 51.789 53.050 -0.017 0.000 0.856 344 N CB 1.232 39.707 38.487 -0.020 0.000 1.166 344 N HN 0.131 nan 8.380 nan 0.000 0.499 345 P HA 0.167 nan 4.420 nan 0.000 0.266 345 P C -2.647 174.663 177.300 0.015 0.000 1.195 345 P CA -0.662 62.444 63.100 0.009 0.000 0.768 345 P CB -0.119 31.589 31.700 0.014 0.000 0.838 346 P HA 0.069 nan 4.420 nan 0.000 0.269 346 P C 1.052 178.373 177.300 0.034 0.000 1.209 346 P CA 0.019 63.140 63.100 0.035 0.000 0.776 346 P CB 0.547 32.284 31.700 0.062 0.000 0.876 347 E N 2.229 122.440 120.200 0.019 0.000 2.051 347 E HA -0.109 4.241 4.350 0.000 0.000 0.192 347 E C -0.135 176.490 176.600 0.043 0.000 0.991 347 E CA 1.002 57.411 56.400 0.016 0.000 0.799 347 E CB -0.026 29.669 29.700 -0.009 0.000 0.748 347 E HN 0.359 nan 8.360 nan 0.000 0.449 348 L N 1.003 122.260 121.223 0.056 0.000 2.346 348 L HA 0.316 4.656 4.340 0.000 0.000 0.276 348 L C -0.223 176.764 176.870 0.195 0.000 1.006 348 L CA -0.919 53.998 54.840 0.127 0.000 0.817 348 L CB 1.799 43.895 42.059 0.061 0.000 1.272 348 L HN 0.163 nan 8.230 nan 0.000 0.421 349 L N 3.350 124.710 121.223 0.229 0.000 3.746 349 L HA -0.169 4.171 4.340 0.000 0.000 0.542 349 L C -1.462 175.518 176.870 0.184 0.000 1.268 349 L CA -0.454 54.524 54.840 0.231 0.000 0.818 349 L CB -0.843 41.380 42.059 0.273 0.000 1.472 349 L HN 0.606 nan 8.230 nan 0.000 0.843 350 P HA -0.101 nan 4.420 nan 0.000 0.225 350 P C 1.207 178.605 177.300 0.162 0.000 1.148 350 P CA 0.965 64.142 63.100 0.129 0.000 0.779 350 P CB 0.347 32.105 31.700 0.096 0.000 0.780 351 S N -0.609 115.208 115.700 0.194 0.000 2.593 351 S HA 0.070 4.540 4.470 0.000 0.000 0.217 351 S C 0.824 175.585 174.600 0.268 0.000 0.966 351 S CA -0.406 57.957 58.200 0.270 0.000 0.914 351 S CB -0.674 62.677 63.200 0.251 0.000 0.776 351 S HN 0.075 nan 8.310 nan 0.000 0.523 352 L N 2.281 123.638 121.223 0.223 0.000 2.513 352 L HA 0.394 4.734 4.340 0.000 0.000 0.272 352 L C 1.173 178.183 176.870 0.233 0.000 1.187 352 L CA 1.132 56.104 54.840 0.221 0.000 0.895 352 L CB -0.285 41.891 42.059 0.195 0.000 1.147 352 L HN 0.335 nan 8.230 nan 0.000 0.483 353 G N 2.397 111.344 108.800 0.244 0.000 2.168 353 G HA2 -0.271 3.689 3.960 0.000 0.000 0.263 353 G HA3 -0.271 3.689 3.960 0.000 0.000 0.263 353 G C 0.412 175.434 174.900 0.204 0.000 0.977 353 G CA 0.393 45.635 45.100 0.236 0.000 0.659 353 G HN 0.820 nan 8.290 nan 0.000 0.533 354 S N -1.673 114.156 115.700 0.216 0.000 2.704 354 S HA 0.656 5.126 4.470 0.000 0.000 0.305 354 S C 0.405 175.146 174.600 0.236 0.000 1.107 354 S CA 0.060 58.325 58.200 0.109 0.000 0.993 354 S CB 0.904 64.076 63.200 -0.048 0.000 1.110 354 S HN 0.919 nan 8.310 nan 0.000 0.534 355 Y N -0.938 119.430 120.300 0.113 0.000 4.177 355 Y HA -0.209 4.341 4.550 0.000 0.000 0.227 355 Y C 0.538 176.520 175.900 0.137 0.000 1.154 355 Y CA 0.233 58.398 58.100 0.109 0.000 1.887 355 Y CB -2.204 36.316 38.460 0.100 0.000 1.594 355 Y HN 0.602 nan 8.280 nan 0.000 0.668 356 I N -0.059 120.662 120.570 0.251 0.000 2.754 356 I HA 0.474 4.644 4.170 0.000 0.000 0.285 356 I C 0.670 176.956 176.117 0.281 0.000 1.166 356 I CA 0.423 61.873 61.300 0.251 0.000 1.417 356 I CB 1.252 39.403 38.000 0.252 0.000 1.382 356 I HN 0.195 nan 8.210 nan 0.000 0.588 357 T N 1.761 116.445 114.554 0.217 0.000 2.893 357 T HA 0.695 5.045 4.350 0.000 0.000 0.291 357 T C -0.692 174.050 174.700 0.070 0.000 1.028 357 T CA -0.703 61.514 62.100 0.195 0.000 0.995 357 T CB 2.164 71.087 68.868 0.091 0.000 1.051 357 T HN 0.820 nan 8.240 nan 0.000 0.470 358 E N 0.837 121.060 120.200 0.039 0.000 2.331 358 E HA 0.357 4.707 4.350 0.000 0.000 0.275 358 E C -1.244 175.481 176.600 0.208 0.000 0.895 358 E CA -0.539 55.841 56.400 -0.033 0.000 0.753 358 E CB 2.107 31.559 29.700 -0.412 0.000 1.216 358 E HN 0.709 nan 8.360 nan 0.000 0.434 359 Q N 1.091 121.031 119.800 0.234 0.000 2.293 359 Q HA 0.483 4.823 4.340 0.000 0.000 0.251 359 Q C -0.423 175.798 176.000 0.369 0.000 0.930 359 Q CA -0.498 55.494 55.803 0.316 0.000 0.893 359 Q CB 1.346 30.309 28.738 0.375 0.000 1.215 359 Q HN 0.465 nan 8.270 nan 0.000 0.425 360 S N 1.535 117.384 115.700 0.249 0.000 2.562 360 S HA 0.313 4.783 4.470 0.000 0.000 0.281 360 S C -0.675 173.976 174.600 0.085 0.000 1.333 360 S CA -0.404 57.804 58.200 0.013 0.000 1.052 360 S CB 0.348 63.463 63.200 -0.143 0.000 0.884 360 S HN 0.385 nan 8.310 nan 0.000 0.506 361 L N 4.279 125.516 121.223 0.023 0.000 2.436 361 L HA 0.717 5.057 4.340 0.000 0.000 0.268 361 L C -0.837 175.890 176.870 -0.239 0.000 0.974 361 L CA -0.660 54.086 54.840 -0.158 0.000 0.826 361 L CB 1.708 43.643 42.059 -0.207 0.000 1.291 361 L HN 0.477 nan 8.230 nan 0.000 0.406 362 V N 1.865 121.556 119.914 -0.371 0.000 2.769 362 V HA 0.772 4.892 4.120 0.000 0.000 0.312 362 V C -0.950 174.996 176.094 -0.246 0.000 1.058 362 V CA -0.697 61.307 62.300 -0.493 0.000 0.952 362 V CB 1.674 33.022 31.823 -0.793 0.000 1.019 362 V HN 0.846 nan 8.190 nan 0.000 0.445 363 F N 4.168 123.895 119.950 -0.372 0.000 2.608 363 F HA 0.843 5.370 4.527 0.000 0.000 0.309 363 F C -0.482 175.175 175.800 -0.239 0.000 1.103 363 F CA -0.247 57.615 58.000 -0.230 0.000 0.954 363 F CB 1.387 40.294 39.000 -0.154 0.000 1.267 363 F HN 1.204 nan 8.300 nan 0.000 0.444 364 C N 2.927 121.578 119.300 -1.081 0.000 3.332 364 C HA 0.808 5.268 4.460 0.000 0.000 0.329 364 C C -1.702 172.712 174.990 -0.959 0.000 1.434 364 C CA -0.654 57.696 59.018 -1.112 0.000 1.314 364 C CB 1.733 29.073 27.740 -0.666 0.000 1.664 364 C HN 0.981 nan 8.230 nan 0.000 0.457 365 Q N 0.657 120.123 119.800 -0.557 0.000 2.387 365 Q HA 0.754 5.094 4.340 0.000 0.000 0.273 365 Q C -0.497 175.523 176.000 0.034 0.000 1.089 365 Q CA -0.225 55.482 55.803 -0.160 0.000 0.824 365 Q CB 2.691 31.325 28.738 -0.173 0.000 1.367 365 Q HN 0.932 nan 8.270 nan 0.000 0.443 366 T N -2.458 112.200 114.554 0.173 0.000 2.924 366 T HA 0.688 5.038 4.350 0.000 0.000 0.291 366 T C -0.483 174.275 174.700 0.096 0.000 1.045 366 T CA -0.731 61.438 62.100 0.115 0.000 1.015 366 T CB 1.267 70.220 68.868 0.142 0.000 1.103 366 T HN 0.259 nan 8.240 nan 0.000 0.496 367 V N 2.667 122.605 119.914 0.040 0.000 2.384 367 V HA 0.392 4.512 4.120 0.000 0.000 0.287 367 V C 0.321 176.426 176.094 0.018 0.000 1.020 367 V CA -0.911 61.405 62.300 0.027 0.000 0.850 367 V CB 1.164 32.993 31.823 0.009 0.000 0.987 367 V HN 1.020 nan 8.190 nan 0.000 0.436 368 M N 4.862 124.479 119.600 0.029 0.000 2.248 368 M HA 0.082 4.562 4.480 0.000 0.000 0.343 368 M C 0.894 177.200 176.300 0.009 0.000 1.243 368 M CA 0.705 56.023 55.300 0.031 0.000 1.025 368 M CB 0.594 33.211 32.600 0.028 0.000 1.759 368 M HN 0.925 nan 8.290 nan 0.000 0.452 369 S N 2.530 118.233 115.700 0.004 0.000 2.573 369 S HA 0.051 4.521 4.470 0.000 0.000 0.277 369 S C 0.982 175.583 174.600 0.001 0.000 1.346 369 S CA -0.088 58.106 58.200 -0.010 0.000 1.034 369 S CB 0.498 63.687 63.200 -0.019 0.000 0.879 369 S HN 0.807 nan 8.310 nan 0.000 0.528 370 T N 1.924 116.475 114.554 -0.005 0.000 2.720 370 T HA -0.125 4.225 4.350 0.000 0.000 0.268 370 T C 1.670 176.376 174.700 0.010 0.000 1.037 370 T CA 1.767 63.869 62.100 0.003 0.000 1.144 370 T CB -0.478 68.388 68.868 -0.002 0.000 0.864 370 T HN 0.754 nan 8.240 nan 0.000 0.444 371 E N 0.740 120.943 120.200 0.004 0.000 2.049 371 E HA -0.132 4.218 4.350 0.000 0.000 0.198 371 E C 2.268 178.884 176.600 0.027 0.000 1.007 371 E CA 1.135 57.540 56.400 0.009 0.000 0.809 371 E CB -0.354 29.344 29.700 -0.003 0.000 0.749 371 E HN 0.438 nan 8.360 nan 0.000 0.450 372 L N 0.731 121.972 121.223 0.031 0.000 2.046 372 L HA -0.201 4.139 4.340 0.000 0.000 0.208 372 L C 2.487 179.398 176.870 0.068 0.000 1.077 372 L CA 0.495 55.369 54.840 0.057 0.000 0.747 372 L CB -0.357 41.736 42.059 0.057 0.000 0.896 372 L HN 0.198 nan 8.230 nan 0.000 0.432 373 I N 0.047 120.644 120.570 0.044 0.000 2.179 373 I HA -0.288 3.882 4.170 0.000 0.000 0.242 373 I C 2.188 178.336 176.117 0.053 0.000 1.088 373 I CA 1.559 62.882 61.300 0.038 0.000 1.357 373 I CB -1.171 36.842 38.000 0.020 0.000 1.051 373 I HN 0.281 nan 8.210 nan 0.000 0.409 374 D N 0.735 121.164 120.400 0.049 0.000 2.149 374 D HA -0.149 4.491 4.640 0.000 0.000 0.198 374 D C 2.374 178.721 176.300 0.079 0.000 0.990 374 D CA 1.709 55.741 54.000 0.054 0.000 0.839 374 D CB -0.155 40.668 40.800 0.038 0.000 0.948 374 D HN 0.388 nan 8.370 nan 0.000 0.460 375 S N 0.031 115.787 115.700 0.094 0.000 2.419 375 S HA -0.122 4.348 4.470 0.000 0.000 0.233 375 S C 2.180 176.929 174.600 0.247 0.000 1.016 375 S CA 0.828 59.114 58.200 0.144 0.000 0.974 375 S CB -0.542 62.732 63.200 0.123 0.000 0.786 375 S HN 0.091 nan 8.310 nan 0.000 0.492 376 V N 3.051 123.090 119.914 0.208 0.000 2.380 376 V HA -0.196 3.925 4.120 0.000 0.000 0.251 376 V C 2.206 178.418 176.094 0.196 0.000 1.063 376 V CA 2.241 64.686 62.300 0.242 0.000 1.055 376 V CB -0.871 31.008 31.823 0.094 0.000 0.657 376 V HN 0.837 nan 8.190 nan 0.000 0.455 377 K N 0.346 120.827 120.400 0.135 0.000 2.498 377 K HA 0.185 4.505 4.320 0.000 0.000 0.207 377 K C 1.583 178.243 176.600 0.099 0.000 1.033 377 K CA 0.665 57.017 56.287 0.107 0.000 1.138 377 K CB 0.183 32.732 32.500 0.082 0.000 0.860 377 K HN 0.425 nan 8.250 nan 0.000 0.490 378 S N 0.896 116.671 115.700 0.126 0.000 2.400 378 S HA -0.175 4.295 4.470 0.000 0.000 0.232 378 S C 0.973 175.597 174.600 0.041 0.000 1.025 378 S CA 1.314 59.557 58.200 0.072 0.000 0.993 378 S CB -0.270 62.958 63.200 0.046 0.000 0.808 378 S HN 0.332 nan 8.310 nan 0.000 0.478 379 D N 0.828 121.262 120.400 0.057 0.000 2.339 379 D HA 0.226 4.866 4.640 0.000 0.000 0.217 379 D C 0.140 176.485 176.300 0.075 0.000 1.050 379 D CA 0.258 54.280 54.000 0.037 0.000 0.856 379 D CB -0.023 40.783 40.800 0.009 0.000 0.922 379 D HN 0.390 nan 8.370 nan 0.000 0.518 380 M N 0.458 120.100 119.600 0.070 0.000 2.249 380 M HA 0.220 4.700 4.480 0.000 0.000 0.351 380 M C 0.222 176.551 176.300 0.048 0.000 1.180 380 M CA 0.069 55.416 55.300 0.078 0.000 1.127 380 M CB 1.190 33.828 32.600 0.063 0.000 1.546 380 M HN -0.335 nan 8.290 nan 0.000 0.461 381 T N 4.471 119.047 114.554 0.037 0.000 2.756 381 T HA 0.654 5.004 4.350 0.000 0.000 0.290 381 T C -0.032 174.646 174.700 -0.037 0.000 0.985 381 T CA -0.326 61.775 62.100 0.002 0.000 0.955 381 T CB 0.399 69.265 68.868 -0.003 0.000 0.930 381 T HN 0.416 nan 8.240 nan 0.000 0.451 382 I N 4.762 125.309 120.570 -0.037 0.000 2.362 382 I HA 0.561 4.731 4.170 0.000 0.000 0.289 382 I C 0.285 176.371 176.117 -0.052 0.000 0.994 382 I CA -0.703 60.547 61.300 -0.082 0.000 1.158 382 I CB 1.112 39.104 38.000 -0.013 0.000 1.315 382 I HN 0.526 nan 8.210 nan 0.000 0.451 383 R N 4.796 125.234 120.500 -0.103 0.000 2.799 383 R HA 0.914 5.254 4.340 0.000 0.000 0.270 383 R C -0.273 176.038 176.300 0.018 0.000 1.010 383 R CA -0.418 55.669 56.100 -0.022 0.000 0.916 383 R CB 1.993 32.280 30.300 -0.022 0.000 1.228 383 R HN 0.793 nan 8.270 nan 0.000 0.469 384 G N 0.333 109.189 108.800 0.093 0.000 2.728 384 G HA2 -0.142 3.818 3.960 0.000 0.000 0.294 384 G HA3 -0.142 3.818 3.960 0.000 0.000 0.294 384 G C -1.083 173.973 174.900 0.260 0.000 1.342 384 G CA -0.233 44.966 45.100 0.165 0.000 0.866 384 G HN 0.690 nan 8.290 nan 0.000 0.534 385 T N 2.974 117.646 114.554 0.197 0.000 2.807 385 T HA 0.660 5.010 4.350 0.000 0.000 0.279 385 T C -2.377 172.264 174.700 -0.099 0.000 0.993 385 T CA -0.667 61.479 62.100 0.076 0.000 0.970 385 T CB 1.864 70.746 68.868 0.023 0.000 0.950 385 T HN 0.484 nan 8.240 nan 0.000 0.441 386 P HA 0.195 nan 4.420 nan 0.000 0.264 386 P C 0.975 178.066 177.300 -0.347 0.000 1.183 386 P CA 1.007 63.593 63.100 -0.857 0.000 0.763 386 P CB 0.370 31.623 31.700 -0.745 0.000 0.807 387 G N 1.320 109.968 108.800 -0.254 0.000 2.258 387 G HA2 -0.177 3.783 3.960 0.000 0.000 0.233 387 G HA3 -0.177 3.783 3.960 0.000 0.000 0.233 387 G C 0.148 175.024 174.900 -0.040 0.000 1.006 387 G CA 0.226 45.261 45.100 -0.108 0.000 0.620 387 G HN 0.679 nan 8.290 nan 0.000 0.511 388 E N 0.381 120.571 120.200 -0.017 0.000 2.285 388 E HA 0.681 5.031 4.350 0.000 0.000 0.254 388 E C 1.042 177.677 176.600 0.059 0.000 1.011 388 E CA -0.934 55.478 56.400 0.020 0.000 0.873 388 E CB 0.678 30.390 29.700 0.019 0.000 1.229 388 E HN 0.014 nan 8.360 nan 0.000 0.422 389 L N 0.632 121.883 121.223 0.048 0.000 2.217 389 L HA -0.078 4.262 4.340 0.000 0.000 0.211 389 L C 2.429 179.336 176.870 0.062 0.000 1.107 389 L CA 2.080 56.949 54.840 0.049 0.000 0.783 389 L CB -1.831 40.245 42.059 0.029 0.000 0.919 389 L HN 0.818 nan 8.230 nan 0.000 0.442 390 T N -4.224 110.373 114.554 0.071 0.000 3.035 390 T HA -0.179 4.171 4.350 0.000 0.000 0.268 390 T C 0.816 175.579 174.700 0.105 0.000 1.109 390 T CA 0.042 62.184 62.100 0.070 0.000 1.119 390 T CB -0.685 68.221 68.868 0.064 0.000 0.900 390 T HN 0.100 nan 8.240 nan 0.000 0.503 391 Y N 2.809 123.108 120.300 -0.002 0.000 2.569 391 Y HA 0.418 4.968 4.550 0.000 0.000 0.332 391 Y C 0.229 176.128 175.900 -0.001 0.000 1.120 391 Y CA -0.834 57.265 58.100 -0.001 0.000 1.416 391 Y CB 0.235 38.692 38.460 -0.004 0.000 1.210 391 Y HN 0.162 nan 8.280 nan 0.000 0.528 392 S N 5.254 120.697 115.700 -0.428 0.000 2.571 392 S HA 0.738 5.208 4.470 0.000 0.000 0.284 392 S C -1.912 172.404 174.600 -0.474 0.000 1.128 392 S CA -0.686 57.311 58.200 -0.338 0.000 0.970 392 S CB 0.773 63.880 63.200 -0.155 0.000 1.039 392 S HN 0.418 nan 8.310 nan 0.000 0.485 393 V N 4.774 124.483 119.914 -0.343 0.000 2.407 393 V HA 0.714 4.834 4.120 0.000 0.000 0.291 393 V C 0.031 176.086 176.094 -0.064 0.000 1.018 393 V CA -0.475 61.695 62.300 -0.216 0.000 0.842 393 V CB 1.294 33.021 31.823 -0.159 0.000 0.996 393 V HN 1.035 nan 8.190 nan 0.000 0.426 394 T N 1.630 116.174 114.554 -0.017 0.000 2.883 394 T HA 0.869 5.219 4.350 0.000 0.000 0.296 394 T C -1.044 173.733 174.700 0.129 0.000 1.117 394 T CA -0.792 61.324 62.100 0.026 0.000 1.006 394 T CB 2.322 71.155 68.868 -0.058 0.000 1.191 394 T HN 0.765 nan 8.240 nan 0.000 0.508 395 Y N -1.841 118.448 120.300 -0.019 0.000 2.609 395 Y HA 0.771 5.321 4.550 0.000 0.000 0.342 395 Y C -0.784 175.108 175.900 -0.014 0.000 1.058 395 Y CA -1.345 56.747 58.100 -0.013 0.000 1.055 395 Y CB 0.881 39.341 38.460 -0.001 0.000 1.292 395 Y HN 0.632 nan 8.280 nan 0.000 0.476 396 T N 4.774 119.305 114.554 -0.039 0.000 2.762 396 T HA 0.379 4.729 4.350 0.000 0.000 0.303 396 T C -2.704 171.988 174.700 -0.014 0.000 0.977 396 T CA -1.257 60.776 62.100 -0.113 0.000 0.961 396 T CB 0.481 69.328 68.868 -0.036 0.000 0.944 396 T HN 0.375 nan 8.240 nan 0.000 0.481 397 P HA 0.224 nan 4.420 nan 0.000 0.267 397 P C 1.223 178.556 177.300 0.055 0.000 1.200 397 P CA 0.637 63.785 63.100 0.080 0.000 0.772 397 P CB 0.417 32.124 31.700 0.012 0.000 0.855 398 G N 1.549 110.393 108.800 0.074 0.000 2.377 398 G HA2 -0.306 3.654 3.960 0.000 0.000 0.250 398 G HA3 -0.306 3.654 3.960 0.000 0.000 0.250 398 G C 0.539 175.449 174.900 0.016 0.000 1.039 398 G CA 0.190 45.311 45.100 0.035 0.000 0.625 398 G HN 0.889 nan 8.290 nan 0.000 0.526 399 A N 0.761 123.592 122.820 0.018 0.000 2.584 399 A HA 0.497 4.817 4.320 0.000 0.000 0.239 399 A C 1.814 179.388 177.584 -0.017 0.000 1.043 399 A CA 1.578 53.615 52.037 0.000 0.000 0.756 399 A CB 0.111 19.115 19.000 0.005 0.000 0.963 399 A HN 1.853 nan 8.150 nan 0.000 0.511 400 S N 1.612 117.298 115.700 -0.023 0.000 2.428 400 S HA -0.152 4.318 4.470 0.000 0.000 0.230 400 S C 1.515 176.084 174.600 -0.051 0.000 1.014 400 S CA 1.454 59.633 58.200 -0.035 0.000 0.957 400 S CB -0.898 62.285 63.200 -0.028 0.000 0.784 400 S HN 1.239 nan 8.310 nan 0.000 0.499 401 T N -0.446 114.080 114.554 -0.047 0.000 3.118 401 T HA 0.121 4.471 4.350 0.000 0.000 0.260 401 T C 0.427 175.075 174.700 -0.086 0.000 1.139 401 T CA -0.134 61.930 62.100 -0.060 0.000 1.085 401 T CB -0.679 68.163 68.868 -0.044 0.000 0.934 401 T HN 0.215 nan 8.240 nan 0.000 0.518 402 N N 2.216 120.863 118.700 -0.088 0.000 2.497 402 N HA 0.186 4.926 4.740 0.000 0.000 0.268 402 N C 0.925 176.293 175.510 -0.238 0.000 1.171 402 N CA -0.236 52.737 53.050 -0.129 0.000 0.948 402 N CB 1.051 39.487 38.487 -0.085 0.000 1.069 402 N HN 0.191 nan 8.380 nan 0.000 0.460 403 K N 1.193 121.364 120.400 -0.382 0.000 2.365 403 K HA 0.039 4.359 4.320 0.000 0.000 0.197 403 K C -0.070 175.954 176.600 -0.960 0.000 1.042 403 K CA 0.689 56.595 56.287 -0.635 0.000 0.987 403 K CB 0.166 32.221 32.500 -0.742 0.000 0.779 403 K HN 0.572 nan 8.250 nan 0.000 0.484 404 H N 0.181 118.928 119.070 -0.537 0.000 2.679 404 H HA 0.311 4.867 4.556 0.000 0.000 0.367 404 H C -2.308 172.688 175.328 -0.553 0.000 1.162 404 H CA -2.332 53.231 56.048 -0.808 0.000 1.181 404 H CB 1.543 30.415 29.762 -1.483 0.000 1.693 404 H HN -0.116 nan 8.280 nan 0.000 0.538 405 P HA 0.022 nan 4.420 nan 0.000 0.272 405 P C 0.258 177.323 177.300 -0.392 0.000 1.240 405 P CA -0.228 62.649 63.100 -0.373 0.000 0.791 405 P CB 1.400 32.842 31.700 -0.430 0.000 0.978 406 D N -0.068 120.237 120.400 -0.158 0.000 2.117 406 D HA -0.115 4.525 4.640 0.000 0.000 0.198 406 D C 1.922 178.216 176.300 -0.010 0.000 0.982 406 D CA 1.180 55.173 54.000 -0.012 0.000 0.828 406 D CB -0.548 40.343 40.800 0.152 0.000 0.967 406 D HN 0.595 nan 8.370 nan 0.000 0.464 407 W N 0.316 121.684 121.300 0.113 0.000 2.350 407 W HA -0.176 4.484 4.660 0.000 0.000 0.289 407 W C 1.854 178.445 176.519 0.121 0.000 1.215 407 W CA 0.347 57.755 57.345 0.105 0.000 1.236 407 W CB -1.316 28.201 29.460 0.095 0.000 1.130 407 W HN 0.099 nan 8.180 nan 0.000 0.541 408 W N 3.336 124.174 121.300 -0.769 0.000 2.409 408 W HA -0.105 4.555 4.660 0.000 0.000 0.299 408 W C 1.816 178.080 176.519 -0.426 0.000 1.203 408 W CA 1.455 58.370 57.345 -0.717 0.000 1.298 408 W CB -1.039 27.745 29.460 -1.126 0.000 1.127 408 W HN -0.136 nan 8.180 nan 0.000 0.528 409 N N 1.103 119.730 118.700 -0.122 0.000 2.188 409 N HA -0.185 4.555 4.740 0.000 0.000 0.184 409 N C 1.517 176.729 175.510 -0.496 0.000 1.018 409 N CA 1.847 54.631 53.050 -0.444 0.000 0.858 409 N CB -0.603 37.260 38.487 -1.039 0.000 0.989 409 N HN 0.187 nan 8.380 nan 0.000 0.426 410 E N 1.577 121.623 120.200 -0.257 0.000 2.051 410 E HA -0.087 4.263 4.350 0.000 0.000 0.192 410 E C 1.607 178.246 176.600 0.065 0.000 0.991 410 E CA 1.390 57.825 56.400 0.058 0.000 0.799 410 E CB 0.017 29.828 29.700 0.185 0.000 0.748 410 E HN 0.235 nan 8.360 nan 0.000 0.449 411 K N -0.383 120.046 120.400 0.048 0.000 2.057 411 K HA -0.090 4.230 4.320 0.000 0.000 0.207 411 K C 2.149 178.751 176.600 0.003 0.000 1.049 411 K CA 1.380 57.689 56.287 0.037 0.000 0.931 411 K CB -0.164 32.352 32.500 0.025 0.000 0.714 411 K HN 0.062 nan 8.250 nan 0.000 0.440 412 V N 2.017 121.900 119.914 -0.052 0.000 2.307 412 V HA -0.239 3.881 4.120 0.000 0.000 0.245 412 V C 2.433 178.561 176.094 0.056 0.000 1.045 412 V CA 1.613 63.896 62.300 -0.028 0.000 1.024 412 V CB -0.399 31.399 31.823 -0.041 0.000 0.651 412 V HN 0.345 nan 8.190 nan 0.000 0.449 413 K N 0.258 120.686 120.400 0.045 0.000 2.026 413 K HA -0.230 4.090 4.320 0.000 0.000 0.208 413 K C 1.992 178.649 176.600 0.094 0.000 1.048 413 K CA 1.936 58.283 56.287 0.099 0.000 0.929 413 K CB -0.223 32.405 32.500 0.214 0.000 0.713 413 K HN 0.415 nan 8.250 nan 0.000 0.439 414 N N 0.394 119.155 118.700 0.101 0.000 2.188 414 N HA -0.172 4.568 4.740 0.000 0.000 0.184 414 N C 1.754 177.316 175.510 0.087 0.000 1.018 414 N CA 1.330 54.431 53.050 0.086 0.000 0.858 414 N CB -0.614 37.930 38.487 0.095 0.000 0.989 414 N HN 0.441 nan 8.380 nan 0.000 0.426 415 H N 0.567 119.653 119.070 0.027 0.000 2.321 415 H HA 0.079 4.635 4.556 0.000 0.000 0.300 415 H C 2.053 177.409 175.328 0.047 0.000 1.087 415 H CA 1.788 57.855 56.048 0.030 0.000 1.319 415 H CB -0.092 29.610 29.762 -0.101 0.000 1.379 415 H HN 0.094 nan 8.280 nan 0.000 0.501 416 M N -1.060 118.529 119.600 -0.018 0.000 2.175 416 M HA -0.105 4.376 4.480 0.000 0.000 0.264 416 M C 2.191 178.533 176.300 0.070 0.000 1.063 416 M CA 1.457 56.757 55.300 -0.000 0.000 1.119 416 M CB -0.031 32.641 32.600 0.119 0.000 1.377 416 M HN 0.376 nan 8.290 nan 0.000 0.415 417 M N 0.372 119.998 119.600 0.042 0.000 2.193 417 M HA -0.125 4.355 4.480 0.000 0.000 0.265 417 M C 1.824 178.113 176.300 -0.019 0.000 1.071 417 M CA 1.918 57.252 55.300 0.056 0.000 1.140 417 M CB -0.124 32.486 32.600 0.017 0.000 1.369 417 M HN 0.143 nan 8.290 nan 0.000 0.423 418 Q N -1.253 118.466 119.800 -0.135 0.000 2.389 418 Q HA -0.006 4.334 4.340 0.000 0.000 0.204 418 Q C -0.125 175.522 176.000 -0.588 0.000 0.944 418 Q CA 0.657 56.263 55.803 -0.329 0.000 0.908 418 Q CB 0.246 28.758 28.738 -0.376 0.000 1.002 418 Q HN 0.512 nan 8.270 nan 0.000 0.493 419 H N 0.109 119.099 119.070 -0.134 0.000 2.379 419 H HA 0.183 4.739 4.556 0.000 0.000 0.229 419 H C 0.106 175.345 175.328 -0.148 0.000 1.423 419 H CA -0.104 55.861 56.048 -0.138 0.000 1.375 419 H CB 0.498 30.104 29.762 -0.259 0.000 1.592 419 H HN 0.262 nan 8.280 nan 0.000 0.507 420 Q N 0.587 120.369 119.800 -0.031 0.000 2.364 420 Q HA -0.120 4.221 4.340 0.000 0.000 0.207 420 Q C 1.816 177.754 176.000 -0.103 0.000 0.970 420 Q CA 0.988 56.729 55.803 -0.103 0.000 0.888 420 Q CB 0.397 29.036 28.738 -0.165 0.000 0.951 420 Q HN 0.527 nan 8.270 nan 0.000 0.469 421 E N 1.324 121.515 120.200 -0.015 0.000 2.427 421 E HA -0.107 4.243 4.350 0.000 0.000 0.196 421 E C -0.362 176.263 176.600 0.042 0.000 1.028 421 E CA 0.521 56.925 56.400 0.007 0.000 0.864 421 E CB 0.018 29.744 29.700 0.044 0.000 0.813 421 E HN 0.183 nan 8.360 nan 0.000 0.514 422 D N 1.950 122.388 120.400 0.062 0.000 2.232 422 D HA 0.134 4.774 4.640 0.000 0.000 0.242 422 D C -1.629 174.715 176.300 0.073 0.000 1.093 422 D CA -2.130 51.936 54.000 0.109 0.000 0.845 422 D CB 1.631 42.528 40.800 0.162 0.000 1.124 422 D HN -0.164 nan 8.370 nan 0.000 0.467 423 P HA 0.120 nan 4.420 nan 0.000 0.255 423 P C -0.279 177.063 177.300 0.070 0.000 1.248 423 P CA 0.122 63.258 63.100 0.059 0.000 0.807 423 P CB 0.379 32.107 31.700 0.045 0.000 1.150 424 L N 1.729 123.009 121.223 0.095 0.000 2.334 424 L HA 0.391 4.731 4.340 0.000 0.000 0.273 424 L C -1.378 175.537 176.870 0.075 0.000 1.013 424 L CA -2.270 52.604 54.840 0.056 0.000 0.816 424 L CB 2.586 44.649 42.059 0.008 0.000 1.278 424 L HN -0.305 nan 8.230 nan 0.000 0.431 425 P HA 0.088 nan 4.420 nan 0.000 0.251 425 P C 0.228 177.394 177.300 -0.223 0.000 1.223 425 P CA 0.477 63.584 63.100 0.012 0.000 0.796 425 P CB 0.463 32.172 31.700 0.015 0.000 1.068 426 I N 2.413 122.764 120.570 -0.364 0.000 2.416 426 I HA 0.197 4.367 4.170 0.000 0.000 0.288 426 I C -2.098 173.520 176.117 -0.832 0.000 1.051 426 I CA -2.662 58.361 61.300 -0.462 0.000 1.375 426 I CB 0.444 38.270 38.000 -0.290 0.000 1.407 426 I HN -0.225 nan 8.210 nan 0.000 0.516 427 P HA -0.018 nan 4.420 nan 0.000 0.267 427 P C 0.364 177.438 177.300 -0.377 0.000 1.200 427 P CA 0.033 62.761 63.100 -0.620 0.000 0.772 427 P CB 0.338 31.907 31.700 -0.218 0.000 0.855 428 F N 0.970 120.814 119.950 -0.175 0.000 2.126 428 F HA -0.155 4.372 4.527 0.000 0.000 0.299 428 F C 1.725 177.486 175.800 -0.064 0.000 1.096 428 F CA 1.657 59.595 58.000 -0.103 0.000 1.255 428 F CB -1.049 37.904 39.000 -0.079 0.000 0.997 428 F HN 0.416 nan 8.300 nan 0.000 0.479 429 E N -0.411 119.879 120.200 0.150 0.000 2.444 429 E HA 0.005 4.355 4.350 0.000 0.000 0.191 429 E C -0.192 176.430 176.600 0.036 0.000 1.041 429 E CA -0.194 56.258 56.400 0.087 0.000 0.883 429 E CB -0.297 29.453 29.700 0.083 0.000 1.024 429 E HN 0.200 nan 8.360 nan 0.000 0.470 430 D N 2.868 123.267 120.400 -0.001 0.000 2.472 430 D HA 0.004 4.644 4.640 0.000 0.000 0.248 430 D C -2.254 174.063 176.300 0.028 0.000 1.174 430 D CA -1.373 52.613 54.000 -0.023 0.000 0.883 430 D CB 0.698 41.443 40.800 -0.092 0.000 1.149 430 D HN -0.122 nan 8.370 nan 0.000 0.488 431 P HA 0.035 nan 4.420 nan 0.000 0.269 431 P C -0.330 177.094 177.300 0.205 0.000 1.217 431 P CA -0.256 62.943 63.100 0.165 0.000 0.783 431 P CB 0.371 32.166 31.700 0.159 0.000 0.898 432 E N 2.575 122.918 120.200 0.238 0.000 2.392 432 E HA 0.172 4.522 4.350 0.000 0.000 0.259 432 E C -2.494 174.156 176.600 0.084 0.000 1.108 432 E CA -1.885 54.582 56.400 0.113 0.000 0.916 432 E CB -0.872 28.857 29.700 0.049 0.000 0.989 432 E HN 0.215 nan 8.360 nan 0.000 0.432 433 P HA 0.086 nan 4.420 nan 0.000 0.271 433 P C -0.564 176.744 177.300 0.013 0.000 1.218 433 P CA -0.001 63.171 63.100 0.121 0.000 0.780 433 P CB 0.412 32.123 31.700 0.018 0.000 0.901 434 Q N 1.093 120.992 119.800 0.163 0.000 3.394 434 Q HA 0.296 4.636 4.340 0.000 0.000 0.285 434 Q C -1.109 174.970 176.000 0.132 0.000 0.866 434 Q CA -0.295 55.471 55.803 -0.062 0.000 0.844 434 Q CB 1.152 29.584 28.738 -0.511 0.000 1.472 434 Q HN 0.182 nan 8.270 nan 0.000 0.401 435 V N 0.680 120.632 119.914 0.062 0.000 2.547 435 V HA 0.716 4.836 4.120 0.000 0.000 0.299 435 V C 0.196 176.301 176.094 0.018 0.000 1.040 435 V CA -0.313 62.021 62.300 0.056 0.000 0.913 435 V CB 2.002 33.798 31.823 -0.046 0.000 0.992 435 V HN 0.446 nan 8.190 nan 0.000 0.449 436 T N 1.948 116.553 114.554 0.085 0.000 2.900 436 T HA 0.487 4.837 4.350 0.000 0.000 0.303 436 T C -0.935 173.741 174.700 -0.041 0.000 1.142 436 T CA -0.331 61.767 62.100 -0.003 0.000 1.007 436 T CB 1.887 70.725 68.868 -0.049 0.000 1.156 436 T HN 0.813 nan 8.240 nan 0.000 0.490 437 T N 4.512 118.887 114.554 -0.298 0.000 2.791 437 T HA 0.600 4.950 4.350 0.000 0.000 0.288 437 T C -0.123 174.432 174.700 -0.241 0.000 0.999 437 T CA -0.594 61.161 62.100 -0.575 0.000 0.952 437 T CB -0.147 67.902 68.868 -1.365 0.000 0.938 437 T HN 0.523 nan 8.240 nan 0.000 0.444 438 L N 4.463 125.624 121.223 -0.102 0.000 2.467 438 L HA 0.381 4.721 4.340 0.000 0.000 0.270 438 L C 0.756 177.638 176.870 0.018 0.000 1.205 438 L CA -0.879 53.987 54.840 0.043 0.000 0.828 438 L CB 0.208 42.288 42.059 0.035 0.000 1.101 438 L HN 0.626 nan 8.230 nan 0.000 0.479 439 F N 2.833 122.717 119.950 -0.111 0.000 2.604 439 F HA -0.081 4.446 4.527 0.000 0.000 0.390 439 F C 0.277 175.822 175.800 -0.425 0.000 1.053 439 F CA 0.645 58.485 58.000 -0.267 0.000 1.256 439 F CB 0.121 39.015 39.000 -0.176 0.000 0.996 439 F HN 0.392 nan 8.300 nan 0.000 0.564 440 Q N 6.468 125.798 119.800 -0.784 0.000 2.456 440 Q HA 0.260 4.600 4.340 0.000 0.000 0.284 440 Q C -2.008 173.565 176.000 -0.712 0.000 1.061 440 Q CA -1.768 53.662 55.803 -0.622 0.000 0.799 440 Q CB 1.479 29.705 28.738 -0.853 0.000 1.445 440 Q HN 0.229 nan 8.270 nan 0.000 0.411 441 P HA -0.181 nan 4.420 nan 0.000 0.216 441 P C 1.089 178.175 177.300 -0.357 0.000 1.150 441 P CA 1.924 64.857 63.100 -0.277 0.000 0.843 441 P CB 0.261 31.887 31.700 -0.123 0.000 0.787 442 S N -1.660 113.830 115.700 -0.350 0.000 2.562 442 S HA -0.086 4.384 4.470 0.000 0.000 0.221 442 S C 0.480 174.892 174.600 -0.313 0.000 0.975 442 S CA 0.116 58.182 58.200 -0.222 0.000 0.918 442 S CB -1.247 61.923 63.200 -0.048 0.000 0.772 442 S HN 0.433 nan 8.310 nan 0.000 0.531 443 H N -1.444 117.181 119.070 -0.742 0.000 2.596 443 H HA 0.457 5.013 4.556 0.000 0.000 0.240 443 H C -3.257 170.895 175.328 -1.961 0.000 1.406 443 H CA -1.717 53.481 56.048 -1.417 0.000 1.504 443 H CB 0.426 29.654 29.762 -0.890 0.000 1.688 443 H HN 0.051 nan 8.280 nan 0.000 0.546 444 P HA 0.088 nan 4.420 nan 0.000 0.218 444 P C -1.244 175.343 177.300 -1.188 0.000 1.793 444 P CA 0.180 62.154 63.100 -1.877 0.000 0.941 444 P CB -1.058 30.110 31.700 -0.886 0.000 1.919 445 W N -0.492 120.416 121.300 -0.654 0.000 3.167 445 W HA 0.534 5.195 4.660 0.000 0.000 0.324 445 W C -0.755 175.807 176.519 0.072 0.000 1.230 445 W CA -1.298 56.002 57.345 -0.074 0.000 1.184 445 W CB 0.058 29.532 29.460 0.023 0.000 1.414 445 W HN -0.022 nan 8.180 nan 0.000 0.551 446 H N 1.089 120.414 119.070 0.425 0.000 2.505 446 H HA 0.697 5.253 4.556 0.000 0.000 0.351 446 H C -0.150 175.330 175.328 0.253 0.000 1.151 446 H CA 0.438 56.643 56.048 0.263 0.000 1.339 446 H CB 1.396 31.274 29.762 0.195 0.000 1.483 446 H HN 0.570 nan 8.280 nan 0.000 0.558 447 T N 1.977 116.190 114.554 -0.568 0.000 2.900 447 T HA 0.510 4.860 4.350 0.000 0.000 0.295 447 T C -0.803 173.619 174.700 -0.462 0.000 1.044 447 T CA -1.136 60.689 62.100 -0.459 0.000 0.995 447 T CB 1.702 70.183 68.868 -0.644 0.000 1.072 447 T HN 0.656 nan 8.240 nan 0.000 0.473 448 Q N 1.594 121.325 119.800 -0.115 0.000 2.274 448 Q HA 0.540 4.880 4.340 0.000 0.000 0.268 448 Q C -1.288 174.614 176.000 -0.163 0.000 1.015 448 Q CA -0.548 55.088 55.803 -0.277 0.000 0.775 448 Q CB 2.484 30.940 28.738 -0.471 0.000 1.256 448 Q HN 0.702 nan 8.270 nan 0.000 0.442 449 I N 3.894 124.330 120.570 -0.224 0.000 2.495 449 I HA 0.384 4.554 4.170 0.000 0.000 0.277 449 I C -0.336 175.667 176.117 -0.189 0.000 1.045 449 I CA -0.243 60.812 61.300 -0.409 0.000 1.135 449 I CB 0.429 38.062 38.000 -0.611 0.000 1.241 449 I HN 0.764 nan 8.210 nan 0.000 0.469 450 H N 4.013 122.900 119.070 -0.306 0.000 3.075 450 H HA 0.633 5.189 4.556 0.000 0.000 0.263 450 H C -1.260 173.996 175.328 -0.120 0.000 1.549 450 H CA -1.327 54.613 56.048 -0.180 0.000 1.192 450 H CB 1.333 31.012 29.762 -0.138 0.000 1.898 450 H HN 0.121 nan 8.280 nan 0.000 0.696 451 R N 1.302 121.599 120.500 -0.338 0.000 2.574 451 R HA 0.289 4.629 4.340 0.000 0.000 0.288 451 R C -1.468 174.549 176.300 -0.472 0.000 1.004 451 R CA -0.515 55.372 56.100 -0.355 0.000 0.895 451 R CB 1.882 32.119 30.300 -0.105 0.000 1.191 451 R HN 0.923 nan 8.270 nan 0.000 0.444 452 D N 0.361 120.519 120.400 -0.404 0.000 2.714 452 D HA 0.363 5.003 4.640 0.000 0.000 0.278 452 D C -0.581 175.709 176.300 -0.017 0.000 1.102 452 D CA -0.807 53.062 54.000 -0.217 0.000 1.108 452 D CB 0.443 41.125 40.800 -0.197 0.000 1.444 452 D HN 0.371 nan 8.370 nan 0.000 0.568 453 A N -0.231 122.603 122.820 0.023 0.000 2.573 453 A HA 0.269 4.589 4.320 0.000 0.000 0.266 453 A C -0.783 176.873 177.584 0.120 0.000 1.007 453 A CA 0.485 52.579 52.037 0.096 0.000 0.878 453 A CB -1.312 17.759 19.000 0.118 0.000 0.886 453 A HN 0.410 nan 8.150 nan 0.000 0.507 454 F N 2.089 122.001 119.950 -0.063 0.000 2.569 454 F HA 0.481 5.008 4.527 0.000 0.000 0.312 454 F C 0.429 176.072 175.800 -0.261 0.000 1.109 454 F CA -0.335 57.525 58.000 -0.233 0.000 0.919 454 F CB 2.221 40.974 39.000 -0.413 0.000 1.211 454 F HN 0.360 nan 8.300 nan 0.000 0.446 455 S N 5.020 120.123 115.700 -0.994 0.000 2.592 455 S HA 0.355 4.825 4.470 0.000 0.000 0.305 455 S C -1.100 173.235 174.600 -0.441 0.000 1.118 455 S CA -0.256 57.598 58.200 -0.576 0.000 1.075 455 S CB -0.615 62.252 63.200 -0.554 0.000 1.107 455 S HN 0.439 nan 8.310 nan 0.000 0.503 456 Y N 2.623 122.970 120.300 0.078 0.000 2.359 456 Y HA 0.376 4.926 4.550 0.000 0.000 0.334 456 Y C 1.510 177.464 175.900 0.090 0.000 1.058 456 Y CA 0.030 58.245 58.100 0.191 0.000 1.244 456 Y CB 0.464 39.046 38.460 0.204 0.000 1.187 456 Y HN 0.677 nan 8.280 nan 0.000 0.510 457 G N 1.435 110.371 108.800 0.226 0.000 2.720 457 G HA2 0.154 4.114 3.960 0.000 0.000 0.237 457 G HA3 0.154 4.114 3.960 0.000 0.000 0.237 457 G C 0.967 175.955 174.900 0.147 0.000 1.239 457 G CA 0.011 45.197 45.100 0.143 0.000 0.847 457 G HN 0.926 nan 8.290 nan 0.000 0.593 458 A N 0.612 123.488 122.820 0.093 0.000 1.972 458 A HA -0.007 4.313 4.320 0.000 0.000 0.219 458 A C 2.470 180.097 177.584 0.072 0.000 1.169 458 A CA 1.932 54.013 52.037 0.074 0.000 0.635 458 A CB -0.301 18.728 19.000 0.049 0.000 0.810 458 A HN 0.569 nan 8.150 nan 0.000 0.446 459 V N -0.442 119.519 119.914 0.078 0.000 2.407 459 V HA -0.227 3.893 4.120 0.000 0.000 0.245 459 V C 2.486 178.628 176.094 0.080 0.000 1.041 459 V CA 1.925 64.266 62.300 0.068 0.000 1.040 459 V CB -0.773 31.087 31.823 0.062 0.000 0.671 459 V HN 0.637 nan 8.190 nan 0.000 0.455 460 Q N -0.273 119.604 119.800 0.128 0.000 2.230 460 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 460 Q C 2.138 178.173 176.000 0.058 0.000 0.963 460 Q CA 1.016 56.909 55.803 0.149 0.000 0.866 460 Q CB -0.176 28.759 28.738 0.328 0.000 0.931 460 Q HN 0.670 nan 8.270 nan 0.000 0.452 461 Q N -0.048 119.794 119.800 0.070 0.000 2.508 461 Q HA -0.090 4.250 4.340 0.000 0.000 0.214 461 Q C 1.793 177.783 176.000 -0.018 0.000 0.979 461 Q CA 0.657 56.457 55.803 -0.005 0.000 0.911 461 Q CB -0.044 28.722 28.738 0.047 0.000 0.969 461 Q HN 0.147 nan 8.270 nan 0.000 0.504 462 S N -0.143 115.559 115.700 0.004 0.000 2.489 462 S HA 0.018 4.488 4.470 0.000 0.000 0.228 462 S C 0.755 175.347 174.600 -0.014 0.000 0.995 462 S CA 0.048 58.249 58.200 0.002 0.000 0.934 462 S CB 0.298 63.508 63.200 0.017 0.000 0.771 462 S HN 0.150 nan 8.310 nan 0.000 0.522 463 I N 2.684 123.233 120.570 -0.034 0.000 2.353 463 I HA 0.253 4.423 4.170 0.000 0.000 0.293 463 I C 0.336 176.410 176.117 -0.071 0.000 0.992 463 I CA -0.719 60.557 61.300 -0.041 0.000 1.268 463 I CB 0.897 38.877 38.000 -0.034 0.000 1.387 463 I HN 0.159 nan 8.210 nan 0.000 0.478 464 D N 3.845 124.222 120.400 -0.039 0.000 2.487 464 D HA -0.094 4.546 4.640 0.000 0.000 0.243 464 D C 1.124 177.387 176.300 -0.062 0.000 1.154 464 D CA 0.407 54.387 54.000 -0.032 0.000 0.876 464 D CB 1.108 41.913 40.800 0.008 0.000 1.161 464 D HN 0.583 nan 8.370 nan 0.000 0.478 465 S N 3.723 119.374 115.700 -0.081 0.000 2.419 465 S HA -0.163 4.307 4.470 0.000 0.000 0.235 465 S C 1.752 176.326 174.600 -0.044 0.000 1.019 465 S CA 1.018 59.155 58.200 -0.105 0.000 0.982 465 S CB 0.080 63.230 63.200 -0.083 0.000 0.789 465 S HN 0.498 nan 8.310 nan 0.000 0.490 466 R N 0.227 120.717 120.500 -0.017 0.000 2.189 466 R HA 0.087 4.427 4.340 0.000 0.000 0.223 466 R C 1.881 178.169 176.300 -0.020 0.000 1.092 466 R CA 1.025 57.115 56.100 -0.017 0.000 0.989 466 R CB -0.256 30.028 30.300 -0.027 0.000 0.876 466 R HN 0.432 nan 8.270 nan 0.000 0.457 467 L N 0.292 121.504 121.223 -0.017 0.000 2.418 467 L HA 0.097 4.437 4.340 0.000 0.000 0.218 467 L C 0.726 177.602 176.870 0.010 0.000 1.125 467 L CA 0.256 55.093 54.840 -0.005 0.000 0.835 467 L CB 0.029 42.085 42.059 -0.005 0.000 0.953 467 L HN 0.067 nan 8.230 nan 0.000 0.454 468 I N 0.180 120.751 120.570 0.001 0.000 2.365 468 I HA 0.216 4.386 4.170 0.000 0.000 0.291 468 I C -0.537 175.601 176.117 0.035 0.000 1.004 468 I CA -0.280 61.035 61.300 0.026 0.000 1.311 468 I CB 1.698 39.702 38.000 0.005 0.000 1.401 468 I HN -0.285 nan 8.210 nan 0.000 0.491 469 V N 5.023 124.977 119.914 0.066 0.000 2.709 469 V HA 0.335 4.455 4.120 0.000 0.000 0.308 469 V C -0.817 175.270 176.094 -0.011 0.000 1.062 469 V CA -0.867 61.430 62.300 -0.006 0.000 0.901 469 V CB 2.170 33.987 31.823 -0.010 0.000 1.003 469 V HN 0.580 nan 8.190 nan 0.000 0.425 470 D N 2.410 122.739 120.400 -0.118 0.000 2.210 470 D HA 0.451 5.091 4.640 0.000 0.000 0.249 470 D C -1.013 175.206 176.300 -0.135 0.000 1.062 470 D CA 0.059 54.026 54.000 -0.057 0.000 0.891 470 D CB 1.417 42.216 40.800 -0.002 0.000 1.186 470 D HN 0.435 nan 8.370 nan 0.000 0.432 471 W N 1.318 122.579 121.300 -0.065 0.000 2.538 471 W HA 0.450 5.110 4.660 0.000 0.000 0.322 471 W C 0.259 176.804 176.519 0.042 0.000 1.028 471 W CA -0.831 56.517 57.345 0.006 0.000 1.228 471 W CB 1.340 30.684 29.460 -0.192 0.000 1.356 471 W HN -0.077 nan 8.180 nan 0.000 0.452 472 R N 3.051 123.782 120.500 0.384 0.000 2.502 472 R HA 0.484 4.825 4.340 0.000 0.000 0.298 472 R C -1.542 174.980 176.300 0.370 0.000 1.018 472 R CA -0.822 55.415 56.100 0.227 0.000 0.899 472 R CB 1.582 31.998 30.300 0.194 0.000 1.181 472 R HN 0.182 nan 8.270 nan 0.000 0.444 473 F N 2.791 122.630 119.950 -0.184 0.000 2.480 473 F HA 0.537 5.064 4.527 0.000 0.000 0.329 473 F C -0.296 175.422 175.800 -0.137 0.000 1.091 473 F CA -1.495 56.492 58.000 -0.022 0.000 0.972 473 F CB 1.170 40.088 39.000 -0.137 0.000 1.150 473 F HN 0.290 nan 8.300 nan 0.000 0.467 474 F N 0.971 121.124 119.950 0.339 0.000 2.507 474 F HA 0.639 5.166 4.527 0.000 0.000 0.328 474 F C 0.583 176.598 175.800 0.359 0.000 1.136 474 F CA -1.141 57.055 58.000 0.326 0.000 0.930 474 F CB 1.554 40.795 39.000 0.402 0.000 1.166 474 F HN 0.514 nan 8.300 nan 0.000 0.436 475 G N 2.109 111.162 108.800 0.422 0.000 2.477 475 G HA2 0.630 4.591 3.960 0.000 0.000 0.304 475 G HA3 0.630 4.591 3.960 0.000 0.000 0.304 475 G C -0.800 174.302 174.900 0.336 0.000 1.175 475 G CA -1.000 44.331 45.100 0.386 0.000 0.907 475 G HN 0.703 nan 8.290 nan 0.000 0.509 476 R N -0.881 119.808 120.500 0.315 0.000 2.540 476 R HA 0.677 5.017 4.340 0.000 0.000 0.287 476 R C -1.021 175.379 176.300 0.166 0.000 0.980 476 R CA -0.613 55.594 56.100 0.178 0.000 0.966 476 R CB 1.394 31.816 30.300 0.203 0.000 1.106 476 R HN 0.271 nan 8.270 nan 0.000 0.480 477 T N 1.764 116.378 114.554 0.101 0.000 2.786 477 T HA 0.114 4.464 4.350 0.000 0.000 0.283 477 T C -0.750 174.025 174.700 0.125 0.000 0.992 477 T CA -0.599 61.612 62.100 0.185 0.000 0.954 477 T CB 1.310 70.359 68.868 0.302 0.000 0.934 477 T HN 0.666 nan 8.240 nan 0.000 0.440 478 E N 4.916 125.194 120.200 0.130 0.000 2.480 478 E HA 0.055 4.405 4.350 0.000 0.000 0.258 478 E C -2.072 174.601 176.600 0.121 0.000 0.984 478 E CA -1.324 55.142 56.400 0.110 0.000 0.930 478 E CB 0.480 30.237 29.700 0.095 0.000 0.936 478 E HN 0.203 nan 8.360 nan 0.000 0.466 479 P HA 0.074 nan 4.420 nan 0.000 0.271 479 P C -1.216 176.225 177.300 0.235 0.000 1.226 479 P CA 0.227 63.458 63.100 0.218 0.000 0.765 479 P CB 0.655 32.503 31.700 0.246 0.000 0.835 480 K N 2.689 123.180 120.400 0.152 0.000 2.443 480 K HA 0.157 4.477 4.320 0.000 0.000 0.252 480 K C 0.905 177.357 176.600 -0.248 0.000 0.933 480 K CA -0.664 55.633 56.287 0.017 0.000 0.792 480 K CB 2.441 34.911 32.500 -0.050 0.000 1.185 480 K HN 0.448 nan 8.250 nan 0.000 0.425 481 E N 2.154 122.056 120.200 -0.497 0.000 2.118 481 E HA -0.224 4.126 4.350 0.000 0.000 0.195 481 E C 1.055 177.393 176.600 -0.437 0.000 0.992 481 E CA 1.577 57.413 56.400 -0.940 0.000 0.804 481 E CB 0.486 29.843 29.700 -0.571 0.000 0.741 481 E HN 0.543 nan 8.360 nan 0.000 0.458 482 E N 0.352 120.408 120.200 -0.240 0.000 2.347 482 E HA -0.109 4.241 4.350 0.000 0.000 0.196 482 E C 0.035 176.573 176.600 -0.103 0.000 1.008 482 E CA 0.288 56.602 56.400 -0.144 0.000 0.852 482 E CB -0.307 29.326 29.700 -0.111 0.000 0.783 482 E HN 0.081 nan 8.360 nan 0.000 0.505 483 N N 2.165 120.792 118.700 -0.122 0.000 2.420 483 N HA 0.147 4.887 4.740 0.000 0.000 0.262 483 N C -0.684 174.883 175.510 0.096 0.000 1.144 483 N CA 0.289 53.325 53.050 -0.024 0.000 0.952 483 N CB 0.953 39.393 38.487 -0.078 0.000 1.081 483 N HN 0.127 nan 8.380 nan 0.000 0.480 484 K N 1.323 121.837 120.400 0.189 0.000 2.464 484 K HA 0.428 4.748 4.320 0.000 0.000 0.253 484 K C -1.126 175.620 176.600 0.244 0.000 0.933 484 K CA -0.932 55.483 56.287 0.213 0.000 0.801 484 K CB 2.418 35.056 32.500 0.229 0.000 1.271 484 K HN 0.179 nan 8.250 nan 0.000 0.430 485 L N 4.316 125.628 121.223 0.148 0.000 2.298 485 L HA 0.543 4.883 4.340 0.000 0.000 0.284 485 L C -1.155 175.632 176.870 -0.139 0.000 1.013 485 L CA -0.127 54.624 54.840 -0.147 0.000 0.824 485 L CB 0.431 42.421 42.059 -0.115 0.000 1.221 485 L HN 0.679 nan 8.230 nan 0.000 0.418 486 W N 3.620 124.633 121.300 -0.479 0.000 2.967 486 W HA 0.659 5.319 4.660 0.000 0.000 0.342 486 W C -2.066 173.987 176.519 -0.776 0.000 1.162 486 W CA -1.215 55.895 57.345 -0.392 0.000 1.085 486 W CB 0.877 30.258 29.460 -0.132 0.000 1.460 486 W HN 0.324 nan 8.180 nan 0.000 0.584 487 F N 1.455 121.584 119.950 0.299 0.000 2.529 487 F HA 0.333 4.861 4.527 0.000 0.000 0.320 487 F C 0.762 176.725 175.800 0.271 0.000 1.118 487 F CA -0.917 57.140 58.000 0.096 0.000 0.915 487 F CB 2.111 41.147 39.000 0.059 0.000 1.161 487 F HN 0.269 nan 8.300 nan 0.000 0.445 488 S N 0.912 116.758 115.700 0.243 0.000 2.572 488 S HA 0.083 4.553 4.470 0.000 0.000 0.279 488 S C 0.652 175.401 174.600 0.248 0.000 1.341 488 S CA -0.521 57.860 58.200 0.301 0.000 1.043 488 S CB 0.414 63.694 63.200 0.133 0.000 0.887 488 S HN 0.680 nan 8.310 nan 0.000 0.516 489 D N 2.454 122.985 120.400 0.218 0.000 2.328 489 D HA 0.162 4.803 4.640 0.000 0.000 0.221 489 D C 0.887 177.250 176.300 0.104 0.000 1.072 489 D CA 0.241 54.325 54.000 0.140 0.000 0.850 489 D CB 0.226 41.090 40.800 0.106 0.000 0.922 489 D HN 0.420 nan 8.370 nan 0.000 0.516 490 K N -0.157 120.309 120.400 0.110 0.000 2.485 490 K HA 0.134 4.454 4.320 0.000 0.000 0.200 490 K C 0.056 176.699 176.600 0.072 0.000 1.344 490 K CA -0.116 56.219 56.287 0.081 0.000 0.948 490 K CB 0.958 33.504 32.500 0.076 0.000 1.454 490 K HN -0.020 nan 8.250 nan 0.000 0.502 491 I N 3.650 124.265 120.570 0.076 0.000 2.529 491 I HA 0.086 4.256 4.170 0.000 0.000 0.284 491 I C 0.676 176.829 176.117 0.060 0.000 1.082 491 I CA 0.223 61.557 61.300 0.056 0.000 1.406 491 I CB 0.867 38.889 38.000 0.036 0.000 1.405 491 I HN 0.215 nan 8.210 nan 0.000 0.548 492 T N 1.462 116.048 114.554 0.054 0.000 2.930 492 T HA 0.616 4.966 4.350 0.000 0.000 0.290 492 T C -0.384 174.353 174.700 0.062 0.000 1.052 492 T CA -0.923 61.216 62.100 0.066 0.000 1.017 492 T CB 2.331 71.236 68.868 0.061 0.000 1.137 492 T HN 0.542 nan 8.240 nan 0.000 0.511 493 D N 0.242 120.696 120.400 0.091 0.000 2.511 493 D HA 0.513 5.153 4.640 0.000 0.000 0.276 493 D C 1.699 178.042 176.300 0.072 0.000 1.220 493 D CA -0.448 53.610 54.000 0.097 0.000 1.077 493 D CB -0.044 40.854 40.800 0.163 0.000 1.126 493 D HN 0.640 nan 8.370 nan 0.000 0.583 494 A N -1.291 121.563 122.820 0.056 0.000 2.024 494 A HA -0.167 4.153 4.320 0.000 0.000 0.220 494 A C 1.289 178.707 177.584 -0.277 0.000 1.164 494 A CA 1.116 53.087 52.037 -0.110 0.000 0.643 494 A CB -1.052 17.858 19.000 -0.150 0.000 0.806 494 A HN 0.568 nan 8.150 nan 0.000 0.451 495 Y N -1.353 118.973 120.300 0.043 0.000 2.658 495 Y HA 0.242 4.792 4.550 0.000 0.000 0.276 495 Y C 0.753 176.685 175.900 0.053 0.000 1.167 495 Y CA -0.147 57.981 58.100 0.047 0.000 1.230 495 Y CB -0.275 38.202 38.460 0.029 0.000 1.144 495 Y HN 0.436 nan 8.280 nan 0.000 0.529 496 N N -0.198 118.576 118.700 0.122 0.000 2.741 496 N HA -0.176 4.564 4.740 0.000 0.000 0.250 496 N C -0.659 174.908 175.510 0.096 0.000 1.115 496 N CA 0.656 53.759 53.050 0.088 0.000 0.724 496 N CB -0.511 38.012 38.487 0.059 0.000 1.090 496 N HN 0.153 nan 8.380 nan 0.000 0.558 497 M N -0.364 119.313 119.600 0.129 0.000 2.654 497 M HA 0.445 4.925 4.480 0.000 0.000 0.310 497 M C -2.095 174.276 176.300 0.119 0.000 1.211 497 M CA -2.046 53.319 55.300 0.109 0.000 0.947 497 M CB 0.570 33.244 32.600 0.123 0.000 1.647 497 M HN -0.265 nan 8.290 nan 0.000 0.481 498 P HA 0.001 nan 4.420 nan 0.000 0.262 498 P C -0.643 176.812 177.300 0.258 0.000 1.182 498 P CA 0.073 63.277 63.100 0.173 0.000 0.761 498 P CB 0.197 32.011 31.700 0.189 0.000 0.795 499 Q N 7.071 126.961 119.800 0.150 0.000 2.271 499 Q HA 0.163 4.503 4.340 0.000 0.000 0.273 499 Q C -2.262 173.681 176.000 -0.095 0.000 1.051 499 Q CA -1.874 53.960 55.803 0.053 0.000 0.901 499 Q CB -0.225 28.503 28.738 -0.017 0.000 1.174 499 Q HN 0.292 nan 8.270 nan 0.000 0.385 500 P HA 0.100 nan 4.420 nan 0.000 0.269 500 P C -1.025 175.759 177.300 -0.861 0.000 1.209 500 P CA -0.098 62.552 63.100 -0.750 0.000 0.776 500 P CB 0.977 32.315 31.700 -0.604 0.000 0.876 501 T N 2.501 116.306 114.554 -1.248 0.000 2.952 501 T HA 0.517 4.867 4.350 0.000 0.000 0.305 501 T C -0.681 173.295 174.700 -1.206 0.000 1.064 501 T CA -0.112 61.264 62.100 -1.208 0.000 1.008 501 T CB 0.519 68.355 68.868 -1.720 0.000 1.078 501 T HN 0.049 nan 8.240 nan 0.000 0.459 502 F N 1.786 121.455 119.950 -0.468 0.000 2.425 502 F HA 0.560 5.087 4.527 0.000 0.000 0.331 502 F C 0.617 176.362 175.800 -0.092 0.000 1.085 502 F CA -0.931 56.920 58.000 -0.249 0.000 1.028 502 F CB 1.117 40.024 39.000 -0.155 0.000 1.177 502 F HN 0.387 nan 8.300 nan 0.000 0.487 503 D N 2.904 123.473 120.400 0.281 0.000 2.389 503 D HA 0.228 4.868 4.640 0.000 0.000 0.256 503 D C -1.816 174.624 176.300 0.233 0.000 1.239 503 D CA -0.105 54.049 54.000 0.256 0.000 0.925 503 D CB 0.410 41.392 40.800 0.303 0.000 1.145 503 D HN 0.305 nan 8.370 nan 0.000 0.542 504 F N 3.308 123.260 119.950 0.004 0.000 2.569 504 F HA 0.599 5.126 4.527 0.000 0.000 0.312 504 F C -1.186 174.514 175.800 -0.166 0.000 1.109 504 F CA -0.597 57.338 58.000 -0.107 0.000 0.919 504 F CB 1.402 40.275 39.000 -0.212 0.000 1.211 504 F HN 0.030 nan 8.300 nan 0.000 0.446 505 R N 4.393 124.366 120.500 -0.878 0.000 2.698 505 R HA 0.345 4.685 4.340 0.000 0.000 0.275 505 R C -1.665 174.046 176.300 -0.982 0.000 1.001 505 R CA -0.940 54.777 56.100 -0.640 0.000 0.896 505 R CB 1.757 31.896 30.300 -0.269 0.000 1.218 505 R HN 0.599 nan 8.270 nan 0.000 0.462 506 F N 3.065 122.812 119.950 -0.338 0.000 2.578 506 F HA 0.173 4.700 4.527 0.000 0.000 0.381 506 F C -1.292 174.384 175.800 -0.207 0.000 1.069 506 F CA -1.034 56.840 58.000 -0.209 0.000 1.231 506 F CB -0.045 38.957 39.000 0.003 0.000 1.086 506 F HN 0.140 nan 8.300 nan 0.000 0.564 507 P HA 0.154 nan 4.420 nan 0.000 0.268 507 P C -0.598 176.715 177.300 0.022 0.000 1.205 507 P CA -0.225 62.852 63.100 -0.038 0.000 0.771 507 P CB 0.595 32.285 31.700 -0.017 0.000 0.858 508 A N 2.601 125.421 122.820 0.000 0.000 2.327 508 A HA 0.590 4.910 4.320 0.000 0.000 0.255 508 A C 1.106 178.705 177.584 0.025 0.000 1.099 508 A CA 0.687 52.730 52.037 0.011 0.000 0.801 508 A CB -0.956 18.043 19.000 -0.002 0.000 1.062 508 A HN 0.822 nan 8.150 nan 0.000 0.496 509 G N -0.148 108.668 108.800 0.028 0.000 2.496 509 G HA2 -0.269 3.692 3.960 0.000 0.000 0.243 509 G HA3 -0.269 3.692 3.960 0.000 0.000 0.243 509 G C 1.054 175.985 174.900 0.052 0.000 1.176 509 G CA 0.773 45.895 45.100 0.036 0.000 0.940 509 G HN 0.981 nan 8.290 nan 0.000 0.573 510 R N -0.310 120.226 120.500 0.061 0.000 2.113 510 R HA -0.125 4.215 4.340 0.000 0.000 0.244 510 R C 2.868 179.227 176.300 0.098 0.000 1.142 510 R CA 2.881 59.028 56.100 0.079 0.000 0.953 510 R CB -0.948 29.401 30.300 0.081 0.000 0.860 510 R HN 0.642 nan 8.270 nan 0.000 0.438 511 T N -0.062 114.554 114.554 0.103 0.000 2.684 511 T HA -0.113 4.237 4.350 0.000 0.000 0.267 511 T C 1.929 176.688 174.700 0.100 0.000 1.036 511 T CA 1.820 63.998 62.100 0.131 0.000 1.148 511 T CB -0.165 68.799 68.868 0.159 0.000 0.863 511 T HN 0.279 nan 8.240 nan 0.000 0.436 512 S N 0.499 116.240 115.700 0.069 0.000 2.371 512 S HA -0.011 4.459 4.470 0.000 0.000 0.224 512 S C 2.016 176.631 174.600 0.024 0.000 1.029 512 S CA 0.883 59.094 58.200 0.018 0.000 0.978 512 S CB -0.149 63.056 63.200 0.009 0.000 0.833 512 S HN 0.509 nan 8.310 nan 0.000 0.466 513 K N 1.421 121.852 120.400 0.052 0.000 2.057 513 K HA -0.098 4.222 4.320 0.000 0.000 0.206 513 K C 1.842 178.503 176.600 0.102 0.000 1.050 513 K CA 1.368 57.694 56.287 0.065 0.000 0.935 513 K CB -0.106 32.435 32.500 0.069 0.000 0.715 513 K HN 0.337 nan 8.250 nan 0.000 0.439 514 E N 0.046 120.331 120.200 0.142 0.000 2.106 514 E HA -0.162 4.188 4.350 0.000 0.000 0.192 514 E C 1.969 178.665 176.600 0.161 0.000 0.984 514 E CA 0.927 57.468 56.400 0.236 0.000 0.806 514 E CB -0.089 29.784 29.700 0.288 0.000 0.750 514 E HN 0.453 nan 8.360 nan 0.000 0.458 515 A N 1.387 124.271 122.820 0.106 0.000 1.902 515 A HA -0.249 4.071 4.320 0.000 0.000 0.217 515 A C 2.079 179.737 177.584 0.123 0.000 1.181 515 A CA 1.813 53.908 52.037 0.098 0.000 0.623 515 A CB -0.354 18.663 19.000 0.028 0.000 0.818 515 A HN 0.153 nan 8.150 nan 0.000 0.443 516 E N 0.414 120.670 120.200 0.093 0.000 2.107 516 E HA -0.138 4.213 4.350 0.000 0.000 0.191 516 E C 1.244 177.832 176.600 -0.021 0.000 0.982 516 E CA 1.439 57.896 56.400 0.095 0.000 0.809 516 E CB -0.279 29.451 29.700 0.051 0.000 0.756 516 E HN 0.496 nan 8.360 nan 0.000 0.459 517 D N -0.101 120.283 120.400 -0.025 0.000 2.178 517 D HA -0.163 4.477 4.640 0.000 0.000 0.201 517 D C 1.863 177.928 176.300 -0.392 0.000 0.980 517 D CA 1.061 55.030 54.000 -0.052 0.000 0.842 517 D CB -0.274 40.623 40.800 0.163 0.000 0.948 517 D HN 0.310 nan 8.370 nan 0.000 0.472 518 M N -0.265 118.898 119.600 -0.729 0.000 2.086 518 M HA -0.206 4.274 4.480 0.000 0.000 0.261 518 M C 2.038 177.929 176.300 -0.681 0.000 1.067 518 M CA 1.236 55.777 55.300 -1.266 0.000 1.116 518 M CB 0.005 32.108 32.600 -0.828 0.000 1.348 518 M HN -0.023 nan 8.290 nan 0.000 0.407 519 M N 0.204 119.522 119.600 -0.470 0.000 2.065 519 M HA -0.175 4.305 4.480 0.000 0.000 0.259 519 M C 1.811 177.897 176.300 -0.357 0.000 1.069 519 M CA 2.435 57.454 55.300 -0.468 0.000 1.110 519 M CB -1.035 31.358 32.600 -0.345 0.000 1.328 519 M HN 0.247 nan 8.290 nan 0.000 0.405 520 T N 0.061 114.477 114.554 -0.231 0.000 2.746 520 T HA -0.169 4.181 4.350 0.000 0.000 0.267 520 T C 1.487 176.114 174.700 -0.122 0.000 1.039 520 T CA 1.810 63.827 62.100 -0.139 0.000 1.142 520 T CB -0.609 68.222 68.868 -0.061 0.000 0.866 520 T HN 0.546 nan 8.240 nan 0.000 0.444 521 D N 0.560 120.884 120.400 -0.127 0.000 2.123 521 D HA -0.082 4.558 4.640 0.000 0.000 0.196 521 D C 2.061 178.363 176.300 0.003 0.000 0.992 521 D CA 0.923 54.964 54.000 0.069 0.000 0.833 521 D CB -0.230 40.712 40.800 0.238 0.000 0.954 521 D HN 0.296 nan 8.370 nan 0.000 0.455 522 M N -0.532 118.830 119.600 -0.398 0.000 2.117 522 M HA -0.179 4.301 4.480 0.000 0.000 0.262 522 M C 1.955 177.956 176.300 -0.498 0.000 1.065 522 M CA 1.351 56.120 55.300 -0.885 0.000 1.114 522 M CB -0.153 31.675 32.600 -1.287 0.000 1.361 522 M HN 0.200 nan 8.290 nan 0.000 0.408 523 C N -0.416 118.697 119.300 -0.311 0.000 2.432 523 C HA -0.108 4.352 4.460 0.000 0.000 0.277 523 C C 2.670 177.566 174.990 -0.157 0.000 1.249 523 C CA 0.888 59.830 59.018 -0.127 0.000 1.725 523 C CB -0.945 26.772 27.740 -0.039 0.000 2.028 523 C HN 0.498 nan 8.230 nan 0.000 0.477 524 V N 0.577 120.433 119.914 -0.098 0.000 2.295 524 V HA -0.296 3.824 4.120 0.000 0.000 0.246 524 V C 2.386 178.466 176.094 -0.024 0.000 1.049 524 V CA 2.328 64.603 62.300 -0.041 0.000 1.024 524 V CB -0.653 31.197 31.823 0.044 0.000 0.648 524 V HN 0.588 nan 8.190 nan 0.000 0.447 525 M N 0.646 120.274 119.600 0.047 0.000 2.156 525 M HA -0.145 4.335 4.480 0.000 0.000 0.264 525 M C 2.439 178.630 176.300 -0.182 0.000 1.067 525 M CA 2.181 57.585 55.300 0.172 0.000 1.131 525 M CB -0.173 32.689 32.600 0.436 0.000 1.368 525 M HN 0.548 nan 8.290 nan 0.000 0.416 526 S N 0.432 115.696 115.700 -0.725 0.000 2.419 526 S HA -0.038 4.432 4.470 0.000 0.000 0.233 526 S C 1.938 176.141 174.600 -0.663 0.000 1.016 526 S CA 0.913 58.236 58.200 -1.461 0.000 0.974 526 S CB -0.776 61.276 63.200 -1.913 0.000 0.786 526 S HN 0.556 nan 8.310 nan 0.000 0.492 527 A N 1.940 124.481 122.820 -0.465 0.000 2.070 527 A HA 0.024 4.344 4.320 0.000 0.000 0.220 527 A C 2.156 179.615 177.584 -0.207 0.000 1.159 527 A CA 1.228 53.046 52.037 -0.364 0.000 0.656 527 A CB -0.507 18.297 19.000 -0.327 0.000 0.800 527 A HN 0.624 nan 8.150 nan 0.000 0.453 528 K N -0.686 119.638 120.400 -0.127 0.000 2.288 528 K HA 0.030 4.350 4.320 0.000 0.000 0.201 528 K C 1.120 177.719 176.600 -0.002 0.000 1.048 528 K CA 0.730 56.991 56.287 -0.044 0.000 0.956 528 K CB 0.006 32.519 32.500 0.021 0.000 0.746 528 K HN 0.392 nan 8.250 nan 0.000 0.461 529 I N -0.754 119.831 120.570 0.025 0.000 3.172 529 I HA 0.151 4.321 4.170 0.000 0.000 0.278 529 I C 1.076 177.213 176.117 0.033 0.000 1.174 529 I CA 0.569 61.933 61.300 0.106 0.000 1.445 529 I CB 0.156 38.370 38.000 0.356 0.000 1.175 529 I HN 0.087 nan 8.210 nan 0.000 0.447 530 G N -0.661 108.102 108.800 -0.062 0.000 2.356 530 G HA2 0.456 4.416 3.960 0.000 0.000 0.294 530 G HA3 0.456 4.416 3.960 0.000 0.000 0.294 530 G C -0.600 174.159 174.900 -0.236 0.000 1.423 530 G CA -0.178 44.863 45.100 -0.098 0.000 0.806 530 G HN 0.262 nan 8.290 nan 0.000 0.527 531 G N -1.008 107.652 108.800 -0.232 0.000 2.572 531 G HA2 0.530 4.490 3.960 0.000 0.000 0.261 531 G HA3 0.530 4.490 3.960 0.000 0.000 0.261 531 G C -0.152 174.580 174.900 -0.280 0.000 1.197 531 G CA -0.469 44.408 45.100 -0.371 0.000 0.870 531 G HN 0.460 nan 8.290 nan 0.000 0.548 532 F N -0.632 119.222 119.950 -0.159 0.000 2.602 532 F HA 0.150 4.677 4.527 0.000 0.000 0.367 532 F C 0.758 176.498 175.800 -0.099 0.000 1.126 532 F CA -0.695 57.206 58.000 -0.165 0.000 1.321 532 F CB 0.533 39.427 39.000 -0.177 0.000 1.094 532 F HN 0.187 nan 8.300 nan 0.000 0.594 533 L N 6.171 127.469 121.223 0.124 0.000 2.315 533 L HA 0.411 4.751 4.340 0.000 0.000 0.283 533 L C -2.403 174.513 176.870 0.076 0.000 1.089 533 L CA -1.866 53.020 54.840 0.078 0.000 0.833 533 L CB 0.066 42.166 42.059 0.069 0.000 1.170 533 L HN 0.273 nan 8.230 nan 0.000 0.442 534 P HA 0.168 nan 4.420 nan 0.000 0.263 534 P C 0.651 177.996 177.300 0.075 0.000 1.175 534 P CA 1.138 64.275 63.100 0.062 0.000 0.761 534 P CB 0.635 32.367 31.700 0.054 0.000 0.794 535 G N 1.907 110.744 108.800 0.062 0.000 2.217 535 G HA2 -0.224 3.736 3.960 0.000 0.000 0.246 535 G HA3 -0.224 3.736 3.960 0.000 0.000 0.246 535 G C 0.477 175.448 174.900 0.119 0.000 0.990 535 G CA 0.181 45.336 45.100 0.092 0.000 0.627 535 G HN 0.524 nan 8.290 nan 0.000 0.522 536 S N 0.769 116.509 115.700 0.067 0.000 2.526 536 S HA 0.512 4.982 4.470 0.000 0.000 0.220 536 S C 0.416 174.909 174.600 -0.179 0.000 1.159 536 S CA -0.534 57.685 58.200 0.033 0.000 1.196 536 S CB 0.255 63.444 63.200 -0.020 0.000 1.225 536 S HN 0.463 nan 8.310 nan 0.000 0.432 537 L N 2.732 123.846 121.223 -0.181 0.000 2.453 537 L HA 0.377 4.717 4.340 0.000 0.000 0.261 537 L C -1.979 174.583 176.870 -0.513 0.000 1.179 537 L CA -2.226 52.365 54.840 -0.415 0.000 0.813 537 L CB 0.041 41.928 42.059 -0.288 0.000 1.110 537 L HN 0.083 nan 8.230 nan 0.000 0.466 538 P HA 0.011 nan 4.420 nan 0.000 0.264 538 P C -1.471 175.588 177.300 -0.402 0.000 1.193 538 P CA 0.094 62.792 63.100 -0.669 0.000 0.763 538 P CB 0.603 31.809 31.700 -0.824 0.000 0.810 539 Q N 1.694 121.302 119.800 -0.320 0.000 2.578 539 Q HA 0.462 4.802 4.340 0.000 0.000 0.284 539 Q C -1.491 174.363 176.000 -0.245 0.000 0.960 539 Q CA -0.893 54.806 55.803 -0.173 0.000 0.809 539 Q CB 0.619 29.336 28.738 -0.036 0.000 1.462 539 Q HN 0.109 nan 8.270 nan 0.000 0.392 540 F N 1.596 121.489 119.950 -0.096 0.000 2.412 540 F HA 0.307 4.834 4.527 0.000 0.000 0.348 540 F C 0.697 176.462 175.800 -0.059 0.000 1.102 540 F CA -0.394 57.548 58.000 -0.095 0.000 1.196 540 F CB 0.970 39.902 39.000 -0.114 0.000 1.144 540 F HN 0.375 nan 8.300 nan 0.000 0.541 541 M N 1.930 121.575 119.600 0.075 0.000 2.241 541 M HA 0.077 4.558 4.480 0.000 0.000 0.335 541 M C 0.380 176.718 176.300 0.064 0.000 1.122 541 M CA -0.176 55.141 55.300 0.028 0.000 1.164 541 M CB 0.393 32.964 32.600 -0.050 0.000 1.459 541 M HN 0.603 nan 8.290 nan 0.000 0.461 542 E N 2.945 123.157 120.200 0.021 0.000 2.708 542 E HA -0.045 4.305 4.350 0.000 0.000 0.260 542 E C -2.134 174.486 176.600 0.032 0.000 0.937 542 E CA -1.064 55.348 56.400 0.019 0.000 0.953 542 E CB 0.326 30.012 29.700 -0.024 0.000 0.915 542 E HN 0.208 nan 8.360 nan 0.000 0.487 543 P HA 0.017 nan 4.420 nan 0.000 0.262 543 P C 0.279 177.513 177.300 -0.110 0.000 1.199 543 P CA 1.114 64.255 63.100 0.068 0.000 0.763 543 P CB 0.630 32.359 31.700 0.048 0.000 0.790 544 G N 2.614 111.355 108.800 -0.098 0.000 2.195 544 G HA2 -0.317 3.643 3.960 0.000 0.000 0.246 544 G HA3 -0.317 3.643 3.960 0.000 0.000 0.246 544 G C 0.748 175.595 174.900 -0.087 0.000 0.984 544 G CA 0.156 45.155 45.100 -0.170 0.000 0.633 544 G HN 0.517 nan 8.290 nan 0.000 0.525 545 L N 1.144 122.332 121.223 -0.058 0.000 2.127 545 L HA 0.115 4.455 4.340 0.000 0.000 0.211 545 L C 2.885 179.734 176.870 -0.035 0.000 1.089 545 L CA 2.522 57.332 54.840 -0.051 0.000 0.757 545 L CB -0.542 41.479 42.059 -0.063 0.000 0.899 545 L HN 0.578 nan 8.230 nan 0.000 0.434 546 V N 0.179 120.077 119.914 -0.026 0.000 2.439 546 V HA -0.253 3.867 4.120 0.000 0.000 0.253 546 V C 1.553 177.561 176.094 -0.145 0.000 1.074 546 V CA 1.654 63.930 62.300 -0.040 0.000 1.076 546 V CB -0.328 31.530 31.823 0.059 0.000 0.664 546 V HN 0.522 nan 8.190 nan 0.000 0.461 547 L N -0.098 121.107 121.223 -0.029 0.000 3.597 547 L HA -0.236 4.104 4.340 0.000 0.000 0.440 547 L C 0.267 177.273 176.870 0.226 0.000 1.277 547 L CA 0.972 55.855 54.840 0.071 0.000 0.852 547 L CB -2.576 39.553 42.059 0.116 0.000 1.708 547 L HN 0.594 nan 8.230 nan 0.000 0.885 548 H N -0.626 118.562 119.070 0.197 0.000 2.505 548 H HA 0.297 4.853 4.556 0.000 0.000 0.260 548 H C 0.419 175.896 175.328 0.249 0.000 1.168 548 H CA -1.149 55.058 56.048 0.265 0.000 0.945 548 H CB 0.726 30.698 29.762 0.350 0.000 1.800 548 H HN 0.195 nan 8.280 nan 0.000 0.586 549 L N 2.127 123.500 121.223 0.251 0.000 2.601 549 L HA 0.141 4.481 4.340 0.000 0.000 0.277 549 L C 0.653 177.660 176.870 0.228 0.000 1.219 549 L CA 0.794 55.732 54.840 0.164 0.000 0.915 549 L CB 0.150 42.273 42.059 0.108 0.000 1.160 549 L HN 0.342 nan 8.230 nan 0.000 0.494 550 G N 2.047 110.994 108.800 0.246 0.000 2.730 550 G HA2 0.550 4.510 3.960 0.000 0.000 0.289 550 G HA3 0.550 4.510 3.960 0.000 0.000 0.289 550 G C 0.360 175.368 174.900 0.179 0.000 1.341 550 G CA -0.269 44.994 45.100 0.271 0.000 0.932 550 G HN 1.282 nan 8.290 nan 0.000 0.481 551 G N -1.185 107.687 108.800 0.120 0.000 2.179 551 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 551 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 551 G C 1.405 176.369 174.900 0.106 0.000 0.977 551 G CA 1.512 46.690 45.100 0.130 0.000 0.641 551 G HN 1.877 nan 8.290 nan 0.000 0.533 552 T N -1.747 112.823 114.554 0.027 0.000 3.007 552 T HA 0.114 4.464 4.350 0.000 0.000 0.270 552 T C 1.108 175.882 174.700 0.123 0.000 1.107 552 T CA 1.931 64.082 62.100 0.084 0.000 1.118 552 T CB -0.317 68.609 68.868 0.096 0.000 0.889 552 T HN 1.535 nan 8.240 nan 0.000 0.506 553 H N -0.270 118.874 119.070 0.123 0.000 2.823 553 H HA 0.448 5.004 4.556 0.000 0.000 0.222 553 H C -0.076 175.290 175.328 0.064 0.000 1.414 553 H CA -1.369 54.725 56.048 0.076 0.000 1.289 553 H CB -0.412 29.360 29.762 0.016 0.000 1.970 553 H HN 0.364 nan 8.280 nan 0.000 0.517 554 R N 0.603 121.189 120.500 0.142 0.000 2.641 554 R HA 0.298 4.638 4.340 0.000 0.000 0.269 554 R C -0.387 175.968 176.300 0.092 0.000 1.074 554 R CA -0.699 55.457 56.100 0.093 0.000 1.133 554 R CB 0.961 31.306 30.300 0.076 0.000 1.029 554 R HN 0.460 nan 8.270 nan 0.000 0.488 555 M N 1.537 121.168 119.600 0.051 0.000 2.277 555 M HA 0.433 4.914 4.480 0.000 0.000 0.350 555 M C -0.551 175.738 176.300 -0.017 0.000 1.180 555 M CA 0.180 55.482 55.300 0.004 0.000 1.103 555 M CB 1.557 34.138 32.600 -0.031 0.000 1.577 555 M HN 0.951 nan 8.290 nan 0.000 0.459 556 G N 2.280 111.078 108.800 -0.003 0.000 2.600 556 G HA2 0.429 4.389 3.960 0.000 0.000 0.293 556 G HA3 0.429 4.389 3.960 0.000 0.000 0.293 556 G C -0.859 174.024 174.900 -0.028 0.000 1.408 556 G CA -0.670 44.385 45.100 -0.075 0.000 0.782 556 G HN 0.679 nan 8.290 nan 0.000 0.482 557 F N -0.072 119.973 119.950 0.159 0.000 2.163 557 F HA 0.228 4.755 4.527 0.000 0.000 0.297 557 F C 1.142 177.061 175.800 0.198 0.000 1.094 557 F CA 1.180 59.277 58.000 0.161 0.000 1.290 557 F CB 0.345 39.400 39.000 0.092 0.000 1.017 557 F HN 0.389 nan 8.300 nan 0.000 0.483 558 D N -0.910 119.651 120.400 0.269 0.000 2.593 558 D HA 0.129 4.769 4.640 0.000 0.000 0.251 558 D C 0.758 176.912 176.300 -0.243 0.000 1.140 558 D CA -0.245 53.764 54.000 0.015 0.000 0.855 558 D CB 1.219 42.041 40.800 0.037 0.000 1.267 558 D HN 0.090 nan 8.370 nan 0.000 0.532 559 E N 3.233 122.927 120.200 -0.844 0.000 2.065 559 E HA -0.318 4.032 4.350 0.000 0.000 0.201 559 E C 1.338 177.754 176.600 -0.306 0.000 1.016 559 E CA 1.421 57.283 56.400 -0.897 0.000 0.818 559 E CB 0.254 29.258 29.700 -1.160 0.000 0.749 559 E HN 0.468 nan 8.360 nan 0.000 0.453 560 K N 0.111 120.379 120.400 -0.219 0.000 2.067 560 K HA -0.120 4.200 4.320 0.000 0.000 0.203 560 K C 2.115 178.684 176.600 -0.052 0.000 1.048 560 K CA 1.173 57.401 56.287 -0.098 0.000 0.954 560 K CB -0.003 32.452 32.500 -0.076 0.000 0.737 560 K HN 0.071 nan 8.250 nan 0.000 0.444 561 E N 0.201 120.376 120.200 -0.042 0.000 2.150 561 E HA -0.131 4.219 4.350 0.000 0.000 0.193 561 E C 0.528 177.128 176.600 0.001 0.000 0.985 561 E CA 1.054 57.451 56.400 -0.004 0.000 0.814 561 E CB 0.255 29.966 29.700 0.018 0.000 0.752 561 E HN 0.334 nan 8.360 nan 0.000 0.466 562 D N -0.056 120.340 120.400 -0.007 0.000 2.402 562 D HA 0.051 4.691 4.640 0.000 0.000 0.216 562 D C -0.659 175.582 176.300 -0.098 0.000 1.128 562 D CA -0.014 53.977 54.000 -0.015 0.000 0.833 562 D CB 0.090 40.919 40.800 0.049 0.000 0.971 562 D HN 0.100 nan 8.370 nan 0.000 0.503 563 N N 0.663 119.302 118.700 -0.102 0.000 2.667 563 N HA -0.187 4.553 4.740 0.000 0.000 0.263 563 N C -0.302 175.126 175.510 -0.137 0.000 1.038 563 N CA 0.559 53.518 53.050 -0.151 0.000 0.749 563 N CB -1.358 36.891 38.487 -0.397 0.000 0.892 563 N HN 0.421 nan 8.380 nan 0.000 0.546 564 C N -3.366 115.941 119.300 0.011 0.000 3.285 564 C HA 0.782 5.242 4.460 0.000 0.000 0.320 564 C C 1.314 176.494 174.990 0.317 0.000 1.411 564 C CA -0.665 58.434 59.018 0.137 0.000 1.429 564 C CB 1.601 29.437 27.740 0.160 0.000 1.812 564 C HN 0.478 nan 8.230 nan 0.000 0.454 565 C N 0.280 119.782 119.300 0.337 0.000 2.937 565 C HA 0.495 4.955 4.460 0.000 0.000 0.426 565 C C 0.647 175.703 174.990 0.110 0.000 1.321 565 C CA 0.635 59.838 59.018 0.307 0.000 2.082 565 C CB -0.262 27.579 27.740 0.169 0.000 2.834 565 C HN 0.967 nan 8.230 nan 0.000 0.593 566 V N 1.314 121.175 119.914 -0.088 0.000 2.914 566 V HA 0.714 4.834 4.120 0.000 0.000 0.314 566 V C -0.801 174.931 176.094 -0.605 0.000 1.084 566 V CA -0.652 61.352 62.300 -0.492 0.000 0.963 566 V CB 1.548 33.225 31.823 -0.244 0.000 1.025 566 V HN 0.412 nan 8.190 nan 0.000 0.432 567 N N 0.720 118.928 118.700 -0.820 0.000 2.431 567 N HA 0.274 5.014 4.740 0.000 0.000 0.289 567 N C 1.037 176.403 175.510 -0.241 0.000 1.277 567 N CA 0.162 52.964 53.050 -0.414 0.000 0.972 567 N CB -0.097 38.183 38.487 -0.346 0.000 1.143 567 N HN 0.914 nan 8.380 nan 0.000 0.578 568 T N -4.691 109.765 114.554 -0.163 0.000 3.163 568 T HA -0.005 4.345 4.350 0.000 0.000 0.260 568 T C 0.119 174.739 174.700 -0.134 0.000 1.156 568 T CA 0.641 62.645 62.100 -0.160 0.000 1.072 568 T CB -0.423 68.363 68.868 -0.137 0.000 0.937 568 T HN 0.444 nan 8.240 nan 0.000 0.528 569 D N 1.068 121.380 120.400 -0.147 0.000 2.339 569 D HA 0.163 4.803 4.640 0.000 0.000 0.217 569 D C 0.554 176.854 176.300 0.000 0.000 1.050 569 D CA 0.155 54.090 54.000 -0.110 0.000 0.856 569 D CB 0.119 40.728 40.800 -0.317 0.000 0.922 569 D HN 0.352 nan 8.370 nan 0.000 0.518 570 S N 0.239 115.905 115.700 -0.057 0.000 3.490 570 S HA -0.247 4.223 4.470 0.000 0.000 0.301 570 S C 0.532 175.113 174.600 -0.032 0.000 1.233 570 S CA 0.404 58.601 58.200 -0.004 0.000 0.914 570 S CB -1.403 61.870 63.200 0.122 0.000 1.047 570 S HN 0.468 nan 8.310 nan 0.000 0.602 571 R N 1.208 121.570 120.500 -0.231 0.000 2.308 571 R HA 0.457 4.797 4.340 0.000 0.000 0.305 571 R C -0.065 175.909 176.300 -0.544 0.000 1.053 571 R CA -0.392 55.385 56.100 -0.539 0.000 0.957 571 R CB 0.662 30.587 30.300 -0.625 0.000 1.022 571 R HN 0.139 nan 8.270 nan 0.000 0.461 572 V N 6.406 126.032 119.914 -0.480 0.000 2.485 572 V HA 0.012 4.132 4.120 0.000 0.000 0.287 572 V C 0.118 176.135 176.094 -0.129 0.000 1.022 572 V CA 0.177 62.277 62.300 -0.333 0.000 1.067 572 V CB -0.138 31.480 31.823 -0.341 0.000 0.967 572 V HN 0.567 nan 8.190 nan 0.000 0.479 573 F N 3.991 123.971 119.950 0.049 0.000 2.623 573 F HA 0.361 4.888 4.527 0.000 0.000 0.386 573 F C 1.602 177.531 175.800 0.216 0.000 1.068 573 F CA 1.543 59.601 58.000 0.097 0.000 1.265 573 F CB -0.177 38.875 39.000 0.086 0.000 1.026 573 F HN 0.786 nan 8.300 nan 0.000 0.568 574 G N 2.038 111.027 108.800 0.315 0.000 2.241 574 G HA2 -0.296 3.664 3.960 0.000 0.000 0.244 574 G HA3 -0.296 3.664 3.960 0.000 0.000 0.244 574 G C -0.130 174.716 174.900 -0.089 0.000 0.998 574 G CA -0.449 44.731 45.100 0.133 0.000 0.621 574 G HN 0.438 nan 8.290 nan 0.000 0.519 575 F N 1.164 121.136 119.950 0.036 0.000 2.426 575 F HA 0.619 5.146 4.527 0.000 0.000 0.348 575 F C 1.319 177.103 175.800 -0.027 0.000 1.124 575 F CA -1.081 56.925 58.000 0.010 0.000 1.008 575 F CB 1.725 40.728 39.000 0.006 0.000 1.139 575 F HN -0.248 nan 8.300 nan 0.000 0.452 576 K N 1.747 122.229 120.400 0.136 0.000 2.148 576 K HA -0.089 4.231 4.320 0.000 0.000 0.204 576 K C 0.793 177.590 176.600 0.328 0.000 1.050 576 K CA 1.055 57.467 56.287 0.208 0.000 0.942 576 K CB -0.058 32.575 32.500 0.222 0.000 0.724 576 K HN 0.662 nan 8.250 nan 0.000 0.446 577 N N -0.062 118.795 118.700 0.262 0.000 2.377 577 N HA 0.041 4.781 4.740 0.000 0.000 0.259 577 N C -0.715 174.879 175.510 0.141 0.000 1.332 577 N CA -0.342 52.897 53.050 0.315 0.000 0.877 577 N CB -0.038 38.686 38.487 0.396 0.000 1.299 577 N HN -0.068 nan 8.380 nan 0.000 0.501 578 L N 0.598 121.678 121.223 -0.238 0.000 2.376 578 L HA 0.696 5.036 4.340 0.000 0.000 0.275 578 L C -1.866 174.621 176.870 -0.639 0.000 0.987 578 L CA -0.628 54.059 54.840 -0.255 0.000 0.828 578 L CB 0.901 42.818 42.059 -0.237 0.000 1.249 578 L HN -0.037 nan 8.230 nan 0.000 0.409 579 F N 4.817 124.675 119.950 -0.153 0.000 2.563 579 F HA 0.679 5.206 4.527 0.000 0.000 0.316 579 F C -0.556 175.082 175.800 -0.269 0.000 1.076 579 F CA -0.728 57.160 58.000 -0.186 0.000 0.921 579 F CB 1.869 40.787 39.000 -0.136 0.000 1.209 579 F HN 0.189 nan 8.300 nan 0.000 0.462 580 L N 1.686 122.859 121.223 -0.083 0.000 2.346 580 L HA 0.891 5.231 4.340 0.000 0.000 0.274 580 L C 0.011 176.874 176.870 -0.012 0.000 1.007 580 L CA -0.813 53.905 54.840 -0.203 0.000 0.818 580 L CB 1.950 43.739 42.059 -0.450 0.000 1.284 580 L HN 0.792 nan 8.230 nan 0.000 0.424 581 G N 0.302 109.107 108.800 0.009 0.000 2.524 581 G HA2 0.785 4.745 3.960 0.000 0.000 0.310 581 G HA3 0.785 4.745 3.960 0.000 0.000 0.310 581 G C -0.525 174.487 174.900 0.186 0.000 1.279 581 G CA -0.241 44.971 45.100 0.187 0.000 0.974 581 G HN 0.969 nan 8.290 nan 0.000 0.484 582 G N -1.136 107.772 108.800 0.181 0.000 2.343 582 G HA2 0.053 4.013 3.960 0.000 0.000 0.465 582 G HA3 0.053 4.013 3.960 0.000 0.000 0.465 582 G C 0.799 175.758 174.900 0.098 0.000 1.282 582 G CA 0.086 45.269 45.100 0.139 0.000 0.996 582 G HN 1.171 nan 8.290 nan 0.000 0.521 583 C N 0.662 119.999 119.300 0.061 0.000 2.419 583 C HA 0.199 4.659 4.460 0.000 0.000 0.283 583 C C 3.029 178.004 174.990 -0.025 0.000 1.373 583 C CA 1.854 60.887 59.018 0.026 0.000 1.781 583 C CB -1.325 26.462 27.740 0.079 0.000 1.886 583 C HN 1.279 nan 8.230 nan 0.000 0.520 584 G N 1.012 109.707 108.800 -0.175 0.000 2.498 584 G HA2 -0.205 3.756 3.960 0.000 0.000 0.219 584 G HA3 -0.205 3.756 3.960 0.000 0.000 0.219 584 G C 1.418 175.972 174.900 -0.578 0.000 1.119 584 G CA 0.676 45.407 45.100 -0.616 0.000 0.766 584 G HN 0.543 nan 8.290 nan 0.000 0.552 585 N N 0.356 118.945 118.700 -0.186 0.000 2.331 585 N HA 0.019 4.759 4.740 0.000 0.000 0.180 585 N C 0.950 176.483 175.510 0.038 0.000 1.019 585 N CA 0.165 53.243 53.050 0.046 0.000 0.881 585 N CB 0.006 38.562 38.487 0.116 0.000 0.972 585 N HN 0.306 nan 8.380 nan 0.000 0.435 586 I N 2.910 123.504 120.570 0.040 0.000 2.517 586 I HA 0.032 4.202 4.170 0.000 0.000 0.285 586 I C -1.360 174.856 176.117 0.165 0.000 1.106 586 I CA -0.936 60.422 61.300 0.096 0.000 1.402 586 I CB 1.185 39.216 38.000 0.052 0.000 1.399 586 I HN -0.044 nan 8.210 nan 0.000 0.535 587 P HA 0.070 nan 4.420 nan 0.000 0.267 587 P C 0.214 177.605 177.300 0.152 0.000 1.289 587 P CA 0.184 63.359 63.100 0.125 0.000 0.866 587 P CB 0.263 31.995 31.700 0.054 0.000 1.309 588 T N -2.088 112.591 114.554 0.209 0.000 2.897 588 T HA 0.686 5.036 4.350 0.000 0.000 0.278 588 T C 0.193 175.012 174.700 0.198 0.000 0.981 588 T CA -0.863 61.343 62.100 0.176 0.000 0.973 588 T CB 1.223 70.180 68.868 0.148 0.000 1.092 588 T HN 0.055 nan 8.240 nan 0.000 0.543 589 A N 1.767 124.638 122.820 0.085 0.000 2.302 589 A HA 0.612 4.932 4.320 0.000 0.000 0.295 589 A C -0.666 176.866 177.584 -0.087 0.000 1.235 589 A CA -0.857 51.175 52.037 -0.009 0.000 0.876 589 A CB -0.838 18.188 19.000 0.043 0.000 1.133 589 A HN 0.873 nan 8.150 nan 0.000 0.533 590 Y N -0.340 119.865 120.300 -0.158 0.000 2.512 590 Y HA 0.711 5.261 4.550 0.000 0.000 0.348 590 Y C 0.735 176.504 175.900 -0.217 0.000 0.990 590 Y CA -0.666 57.138 58.100 -0.494 0.000 1.033 590 Y CB 1.426 39.330 38.460 -0.926 0.000 1.259 590 Y HN 0.395 nan 8.280 nan 0.000 0.461 591 G N 0.699 109.437 108.800 -0.103 0.000 2.673 591 G HA2 0.373 4.333 3.960 0.000 0.000 0.208 591 G HA3 0.373 4.333 3.960 0.000 0.000 0.208 591 G C 0.466 175.479 174.900 0.190 0.000 1.128 591 G CA 0.184 45.434 45.100 0.250 0.000 0.805 591 G HN 0.953 nan 8.290 nan 0.000 0.526 592 A N 0.741 123.486 122.820 -0.124 0.000 2.406 592 A HA 0.461 4.781 4.320 0.000 0.000 0.243 592 A C -0.060 177.419 177.584 -0.176 0.000 1.082 592 A CA -0.462 51.376 52.037 -0.332 0.000 0.786 592 A CB 0.040 18.852 19.000 -0.312 0.000 1.029 592 A HN 0.368 nan 8.150 nan 0.000 0.495 593 N N 1.997 120.462 118.700 -0.392 0.000 2.483 593 N HA 0.240 4.980 4.740 0.000 0.000 0.264 593 N C -1.991 173.419 175.510 -0.166 0.000 1.197 593 N CA -0.885 51.924 53.050 -0.401 0.000 0.927 593 N CB 0.460 38.788 38.487 -0.266 0.000 1.065 593 N HN 0.419 nan 8.380 nan 0.000 0.461 594 P HA -0.012 nan 4.420 nan 0.000 0.240 594 P C 0.459 177.658 177.300 -0.170 0.000 1.190 594 P CA 0.683 63.665 63.100 -0.197 0.000 0.781 594 P CB 0.335 31.863 31.700 -0.286 0.000 0.931 595 T N 0.855 115.390 114.554 -0.033 0.000 2.777 595 T HA -0.112 4.238 4.350 0.000 0.000 0.266 595 T C 1.753 176.540 174.700 0.145 0.000 1.040 595 T CA 0.891 63.035 62.100 0.072 0.000 1.141 595 T CB -0.776 68.174 68.868 0.136 0.000 0.868 595 T HN 0.018 nan 8.240 nan 0.000 0.444 596 L N 1.048 122.385 121.223 0.189 0.000 2.083 596 L HA -0.091 4.249 4.340 0.000 0.000 0.209 596 L C 2.492 179.446 176.870 0.141 0.000 1.083 596 L CA 1.692 56.687 54.840 0.258 0.000 0.752 596 L CB -0.975 41.221 42.059 0.228 0.000 0.899 596 L HN 0.191 nan 8.230 nan 0.000 0.433 597 T N -0.495 114.021 114.554 -0.063 0.000 2.737 597 T HA -0.134 4.216 4.350 0.000 0.000 0.265 597 T C 1.909 176.532 174.700 -0.127 0.000 1.038 597 T CA 1.268 63.240 62.100 -0.214 0.000 1.144 597 T CB -0.479 67.848 68.868 -0.901 0.000 0.866 597 T HN 0.513 nan 8.240 nan 0.000 0.434 598 A N 1.462 124.209 122.820 -0.122 0.000 1.940 598 A HA -0.101 4.219 4.320 0.000 0.000 0.219 598 A C 2.305 179.856 177.584 -0.056 0.000 1.176 598 A CA 1.894 53.896 52.037 -0.059 0.000 0.631 598 A CB -0.735 18.250 19.000 -0.025 0.000 0.814 598 A HN 0.542 nan 8.150 nan 0.000 0.446 599 M N -0.380 119.191 119.600 -0.048 0.000 2.132 599 M HA -0.136 4.344 4.480 0.000 0.000 0.263 599 M C 2.165 178.372 176.300 -0.155 0.000 1.065 599 M CA 2.080 57.319 55.300 -0.101 0.000 1.122 599 M CB -0.164 32.367 32.600 -0.115 0.000 1.365 599 M HN 0.373 nan 8.290 nan 0.000 0.411 600 S N 1.280 116.890 115.700 -0.149 0.000 2.359 600 S HA -0.167 4.303 4.470 0.000 0.000 0.224 600 S C 1.751 176.154 174.600 -0.328 0.000 1.035 600 S CA 1.611 59.654 58.200 -0.262 0.000 1.018 600 S CB -0.654 62.340 63.200 -0.344 0.000 0.876 600 S HN 0.525 nan 8.310 nan 0.000 0.448 601 L N 1.028 122.098 121.223 -0.256 0.000 2.079 601 L HA -0.163 4.177 4.340 0.000 0.000 0.210 601 L C 2.751 179.484 176.870 -0.229 0.000 1.081 601 L CA 1.217 55.910 54.840 -0.244 0.000 0.752 601 L CB -0.693 41.293 42.059 -0.120 0.000 0.896 601 L HN 0.335 nan 8.230 nan 0.000 0.433 602 A N 0.162 122.837 122.820 -0.240 0.000 1.930 602 A HA -0.126 4.194 4.320 0.000 0.000 0.217 602 A C 2.218 179.479 177.584 -0.538 0.000 1.175 602 A CA 1.240 53.022 52.037 -0.425 0.000 0.627 602 A CB -0.541 18.206 19.000 -0.421 0.000 0.815 602 A HN 0.332 nan 8.150 nan 0.000 0.443 603 I N -0.425 119.926 120.570 -0.364 0.000 2.179 603 I HA -0.282 3.888 4.170 0.000 0.000 0.242 603 I C 2.519 178.470 176.117 -0.277 0.000 1.088 603 I CA 1.895 63.017 61.300 -0.297 0.000 1.357 603 I CB -0.227 37.622 38.000 -0.250 0.000 1.051 603 I HN 0.363 nan 8.210 nan 0.000 0.409 604 K N 0.496 120.728 120.400 -0.281 0.000 2.063 604 K HA -0.250 4.070 4.320 0.000 0.000 0.208 604 K C 2.349 178.854 176.600 -0.158 0.000 1.048 604 K CA 1.956 58.105 56.287 -0.231 0.000 0.928 604 K CB -0.155 32.172 32.500 -0.289 0.000 0.713 604 K HN 0.174 nan 8.250 nan 0.000 0.442 605 S N -0.135 115.455 115.700 -0.184 0.000 2.368 605 S HA -0.155 4.315 4.470 0.000 0.000 0.225 605 S C 2.078 176.581 174.600 -0.161 0.000 1.030 605 S CA 1.411 59.548 58.200 -0.104 0.000 0.999 605 S CB -0.506 62.684 63.200 -0.018 0.000 0.844 605 S HN 0.577 nan 8.310 nan 0.000 0.459 606 C N 1.639 120.756 119.300 -0.305 0.000 2.411 606 C HA -0.028 4.432 4.460 0.000 0.000 0.279 606 C C 2.519 177.420 174.990 -0.148 0.000 1.288 606 C CA 0.891 59.747 59.018 -0.270 0.000 1.764 606 C CB -1.546 26.000 27.740 -0.323 0.000 1.974 606 C HN 0.687 nan 8.230 nan 0.000 0.498 607 E N -0.634 119.504 120.200 -0.104 0.000 2.085 607 E HA -0.258 4.092 4.350 0.000 0.000 0.194 607 E C 1.843 178.446 176.600 0.005 0.000 0.994 607 E CA 1.558 57.929 56.400 -0.048 0.000 0.801 607 E CB -0.309 29.360 29.700 -0.053 0.000 0.743 607 E HN 0.844 nan 8.360 nan 0.000 0.453 608 Y N 1.204 121.465 120.300 -0.064 0.000 2.163 608 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 608 Y C 1.987 177.910 175.900 0.038 0.000 1.136 608 Y CA 1.435 59.541 58.100 0.010 0.000 1.147 608 Y CB -0.117 38.388 38.460 0.074 0.000 0.987 608 Y HN -0.073 nan 8.280 nan 0.000 0.509 609 I N 0.347 120.948 120.570 0.052 0.000 2.264 609 I HA -0.335 3.835 4.170 0.000 0.000 0.248 609 I C 2.324 178.467 176.117 0.044 0.000 1.111 609 I CA 1.603 62.909 61.300 0.010 0.000 1.382 609 I CB -0.392 37.402 38.000 -0.344 0.000 1.060 609 I HN 0.200 nan 8.210 nan 0.000 0.418 610 K N 0.405 120.793 120.400 -0.019 0.000 2.097 610 K HA -0.174 4.146 4.320 0.000 0.000 0.205 610 K C 1.939 178.580 176.600 0.069 0.000 1.050 610 K CA 1.196 57.540 56.287 0.095 0.000 0.938 610 K CB -0.078 32.458 32.500 0.061 0.000 0.718 610 K HN 0.442 nan 8.250 nan 0.000 0.442 611 Q N -0.225 119.544 119.800 -0.051 0.000 2.451 611 Q HA 0.049 4.389 4.340 0.000 0.000 0.206 611 Q C 0.814 176.697 176.000 -0.196 0.000 0.947 611 Q CA 0.437 56.174 55.803 -0.110 0.000 0.937 611 Q CB 0.384 29.037 28.738 -0.142 0.000 1.025 611 Q HN 0.266 nan 8.270 nan 0.000 0.511 612 N N -0.931 117.628 118.700 -0.235 0.000 2.143 612 N HA 0.167 4.907 4.740 0.000 0.000 0.222 612 N C -0.931 174.189 175.510 -0.649 0.000 1.264 612 N CA 0.244 53.012 53.050 -0.470 0.000 0.897 612 N CB 1.035 39.067 38.487 -0.759 0.000 1.092 612 N HN -0.001 nan 8.380 nan 0.000 0.516 613 F N 0.157 120.132 119.950 0.042 0.000 2.601 613 F HA 0.370 4.897 4.527 0.000 0.000 0.309 613 F C 0.002 175.929 175.800 0.211 0.000 1.089 613 F CA -0.651 57.432 58.000 0.139 0.000 0.940 613 F CB 1.986 41.089 39.000 0.171 0.000 1.273 613 F HN -0.395 nan 8.300 nan 0.000 0.450 614 T N 3.562 118.297 114.554 0.302 0.000 2.797 614 T HA 0.438 4.788 4.350 0.000 0.000 0.279 614 T C -2.652 172.040 174.700 -0.013 0.000 0.991 614 T CA -1.414 60.738 62.100 0.086 0.000 0.979 614 T CB 1.470 70.357 68.868 0.031 0.000 0.943 614 T HN 0.160 nan 8.240 nan 0.000 0.444 615 P HA 0.150 nan 4.420 nan 0.000 0.268 615 P C 0.017 177.229 177.300 -0.147 0.000 1.205 615 P CA -0.415 62.424 63.100 -0.434 0.000 0.771 615 P CB 0.373 31.639 31.700 -0.724 0.000 0.858 616 S N 2.906 118.569 115.700 -0.063 0.000 2.579 616 S HA 0.291 4.761 4.470 0.000 0.000 0.275 616 S C -2.230 172.366 174.600 -0.008 0.000 1.345 616 S CA -0.945 57.246 58.200 -0.015 0.000 1.031 616 S CB -0.948 62.255 63.200 0.004 0.000 0.892 616 S HN 0.293 nan 8.310 nan 0.000 0.529 617 P HA 0.191 nan 4.420 nan 0.000 0.271 617 P C -0.792 176.606 177.300 0.163 0.000 1.216 617 P CA -0.440 62.698 63.100 0.063 0.000 0.771 617 P CB 0.103 31.830 31.700 0.045 0.000 0.864 618 F N 3.921 123.854 119.950 -0.028 0.000 2.509 618 F HA 0.367 4.894 4.527 0.000 0.000 0.350 618 F C 0.336 176.128 175.800 -0.014 0.000 1.220 618 F CA -0.019 57.970 58.000 -0.018 0.000 1.151 618 F CB -0.883 38.109 39.000 -0.013 0.000 1.379 618 F HN 0.166 nan 8.300 nan 0.000 0.610 619 T N 0.000 114.724 114.554 0.284 0.000 3.816 619 T HA 0.000 4.350 4.350 0.000 0.000 0.228 619 T CA 0.000 62.130 62.100 0.050 0.000 1.349 619 T CB 0.000 68.882 68.868 0.023 0.000 0.612 619 T HN 0.000 nan 8.240 nan 0.000 0.658