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 1dxl_1_C DATA FIRST_RESID 4 DATA SEQUENCE SDENDVVIIG GGPGGYVAAI KAAQLGFKTT CIEKRGALGG TcLNVGcIPS DATA SEQUENCE KALLHSSHMY HEAKHSFANH GVKVSNVEID LAAMMGQKDK AVSNLTRGIE DATA SEQUENCE GLFKKNKVTY VKGYGKFVSP SEISVDTIEG ENTVVKGKHI IIATGSDVKS DATA SEQUENCE LPGVTIDEKK IVSSTGALAL SEIPKKLVVI GAGYIGLEMG SVWGRIGSEV DATA SEQUENCE TVVEFASEIV PTMDAEIRKQ FQRSLEKQGM KFKLKTKVVG VDTSGDGVKL DATA SEQUENCE TVEPSAGGEQ TIIEADVVLV SAGRTPFTSG LNLDKIGVET DKLGRILVNE DATA SEQUENCE RFSTNVSGVY AIGDVIPGPM LAHKAEEDGV ACVEYLAGKV GHVDYDKVPG DATA SEQUENCE VVYTNPEVAS VGKTEEQVKE TGVEYRVGKF PFMANSRAKA IDNAEGLVKI DATA SEQUENCE IAEKETDKIL GVHIMAPNAG ELIHEAAIAL QYDASSEDIA RVCHAHPTMS DATA SEQUENCE EAIKEAAMAT YDKPIHI 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.607 174.600 0.011 0.000 1.055 4 S CA 0.000 58.206 58.200 0.010 0.000 1.107 4 S CB 0.000 63.209 63.200 0.014 0.000 0.593 5 D N 0.903 121.311 120.400 0.013 0.000 2.425 5 D HA 0.377 5.017 4.640 -0.000 0.000 0.274 5 D C -0.399 175.911 176.300 0.016 0.000 1.242 5 D CA -0.052 53.956 54.000 0.014 0.000 1.060 5 D CB 0.365 41.173 40.800 0.015 0.000 1.112 5 D HN 0.425 nan 8.370 nan 0.000 0.561 6 E N 0.110 120.320 120.200 0.017 0.000 2.301 6 E HA 0.309 4.659 4.350 -0.000 0.000 0.275 6 E C -0.286 176.330 176.600 0.027 0.000 1.030 6 E CA -0.529 55.883 56.400 0.020 0.000 0.852 6 E CB 0.960 30.671 29.700 0.019 0.000 1.060 6 E HN 0.313 nan 8.360 nan 0.000 0.401 7 N N 1.162 119.882 118.700 0.034 0.000 3.201 7 N HA 0.204 4.944 4.740 -0.000 0.000 0.344 7 N C 0.015 175.570 175.510 0.075 0.000 1.465 7 N CA -0.561 52.518 53.050 0.048 0.000 0.731 7 N CB 0.785 39.296 38.487 0.039 0.000 1.677 7 N HN 0.354 nan 8.380 nan 0.000 0.631 8 D N -0.212 120.260 120.400 0.120 0.000 2.431 8 D HA 0.164 4.804 4.640 -0.000 0.000 0.235 8 D C -0.193 176.223 176.300 0.193 0.000 0.980 8 D CA 0.996 55.125 54.000 0.216 0.000 0.912 8 D CB 1.048 42.078 40.800 0.384 0.000 1.056 8 D HN 0.065 nan 8.370 nan 0.000 0.494 9 V N 1.892 121.854 119.914 0.079 0.000 2.588 9 V HA 0.378 4.498 4.120 -0.000 0.000 0.304 9 V C -0.086 175.991 176.094 -0.028 0.000 1.042 9 V CA -0.739 61.540 62.300 -0.036 0.000 0.877 9 V CB 2.368 34.041 31.823 -0.251 0.000 0.996 9 V HN -0.208 nan 8.190 nan 0.000 0.425 10 V N 5.385 125.289 119.914 -0.015 0.000 2.715 10 V HA 0.644 4.764 4.120 -0.000 0.000 0.310 10 V C -0.498 175.579 176.094 -0.028 0.000 1.054 10 V CA -0.644 61.644 62.300 -0.019 0.000 0.928 10 V CB 2.179 33.991 31.823 -0.018 0.000 1.007 10 V HN 0.723 nan 8.190 nan 0.000 0.437 11 I N 3.921 124.477 120.570 -0.024 0.000 2.534 11 I HA 0.430 4.600 4.170 -0.000 0.000 0.286 11 I C -0.926 175.195 176.117 0.006 0.000 1.094 11 I CA -0.226 61.067 61.300 -0.012 0.000 1.055 11 I CB 2.083 40.069 38.000 -0.024 0.000 1.225 11 I HN 0.478 nan 8.210 nan 0.000 0.435 12 I N 6.156 126.725 120.570 -0.001 0.000 2.282 12 I HA 0.613 4.783 4.170 -0.000 0.000 0.290 12 I C 0.493 176.630 176.117 0.033 0.000 1.090 12 I CA -0.123 61.178 61.300 0.001 0.000 1.231 12 I CB 0.731 38.710 38.000 -0.035 0.000 1.434 12 I HN 0.773 nan 8.210 nan 0.000 0.487 13 G N 3.289 112.115 108.800 0.043 0.000 2.151 13 G HA2 0.181 4.141 3.960 -0.000 0.000 0.183 13 G HA3 0.181 4.141 3.960 -0.000 0.000 0.183 13 G C -0.047 174.889 174.900 0.060 0.000 1.472 13 G CA -0.656 44.469 45.100 0.042 0.000 1.060 13 G HN 0.730 nan 8.290 nan 0.000 0.641 14 G N 0.378 109.204 108.800 0.043 0.000 3.562 14 G HA2 0.580 4.540 3.960 -0.000 0.000 0.279 14 G HA3 0.580 4.540 3.960 -0.000 0.000 0.279 14 G C 0.810 175.745 174.900 0.059 0.000 1.314 14 G CA 0.812 45.939 45.100 0.045 0.000 1.189 14 G HN 1.042 nan 8.290 nan 0.000 0.562 15 G N 0.075 108.927 108.800 0.086 0.000 2.857 15 G HA2 0.522 4.482 3.960 -0.000 0.000 0.217 15 G HA3 0.522 4.482 3.960 -0.000 0.000 0.217 15 G C -1.402 173.611 174.900 0.188 0.000 1.357 15 G CA -0.920 44.249 45.100 0.115 0.000 1.033 15 G HN -0.041 nan 8.290 nan 0.000 0.571 16 P HA -0.085 nan 4.420 nan 0.000 0.214 16 P C 2.069 179.234 177.300 -0.224 0.000 1.163 16 P CA 2.105 65.120 63.100 -0.141 0.000 0.889 16 P CB -0.071 31.586 31.700 -0.073 0.000 0.790 17 G N -0.865 107.865 108.800 -0.116 0.000 2.440 17 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 17 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 17 G C 1.696 176.531 174.900 -0.110 0.000 1.154 17 G CA 1.100 46.128 45.100 -0.120 0.000 0.767 17 G HN 0.391 nan 8.290 nan 0.000 0.552 18 G N 0.235 109.013 108.800 -0.036 0.000 2.439 18 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.212 18 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.212 18 G C 1.686 176.638 174.900 0.087 0.000 1.199 18 G CA 1.023 46.134 45.100 0.019 0.000 0.807 18 G HN 0.561 nan 8.290 nan 0.000 0.537 19 Y N 1.289 121.651 120.300 0.103 0.000 2.315 19 Y HA -0.045 4.505 4.550 -0.000 0.000 0.288 19 Y C 2.235 178.230 175.900 0.158 0.000 1.154 19 Y CA 1.273 59.537 58.100 0.273 0.000 1.229 19 Y CB -0.693 37.855 38.460 0.146 0.000 0.980 19 Y HN 0.034 nan 8.280 nan 0.000 0.540 20 V N 1.160 120.862 119.914 -0.354 0.000 2.302 20 V HA -0.140 3.980 4.120 -0.000 0.000 0.243 20 V C 2.904 178.890 176.094 -0.180 0.000 1.036 20 V CA 1.532 63.634 62.300 -0.330 0.000 1.020 20 V CB -1.476 30.077 31.823 -0.450 0.000 0.657 20 V HN 0.576 nan 8.190 nan 0.000 0.453 21 A N 0.435 123.146 122.820 -0.182 0.000 1.892 21 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 21 A C 2.427 179.905 177.584 -0.177 0.000 1.188 21 A CA 2.594 54.521 52.037 -0.183 0.000 0.631 21 A CB -0.992 17.901 19.000 -0.179 0.000 0.822 21 A HN 0.592 nan 8.150 nan 0.000 0.447 22 A N 0.153 122.884 122.820 -0.149 0.000 1.842 22 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 22 A C 2.144 179.586 177.584 -0.236 0.000 1.206 22 A CA 1.808 53.708 52.037 -0.229 0.000 0.630 22 A CB -0.896 17.911 19.000 -0.322 0.000 0.839 22 A HN 0.524 nan 8.150 nan 0.000 0.447 23 I N -0.656 119.811 120.570 -0.172 0.000 2.151 23 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 23 I C 2.592 178.662 176.117 -0.079 0.000 1.080 23 I CA 2.113 63.352 61.300 -0.102 0.000 1.339 23 I CB -0.414 37.603 38.000 0.027 0.000 1.039 23 I HN 0.359 nan 8.210 nan 0.000 0.409 24 K N 1.653 122.000 120.400 -0.088 0.000 2.044 24 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 24 K C 2.061 178.630 176.600 -0.051 0.000 1.049 24 K CA 1.942 58.186 56.287 -0.072 0.000 0.927 24 K CB -0.581 31.857 32.500 -0.103 0.000 0.713 24 K HN 0.300 nan 8.250 nan 0.000 0.443 25 A N 0.724 123.479 122.820 -0.108 0.000 1.859 25 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 25 A C 2.455 180.088 177.584 0.082 0.000 1.209 25 A CA 2.905 54.877 52.037 -0.108 0.000 0.639 25 A CB -1.550 17.286 19.000 -0.274 0.000 0.835 25 A HN 0.497 nan 8.150 nan 0.000 0.450 26 A N -1.132 121.684 122.820 -0.006 0.000 1.958 26 A HA -0.291 4.029 4.320 -0.000 0.000 0.221 26 A C 2.124 179.733 177.584 0.041 0.000 1.178 26 A CA 1.956 54.002 52.037 0.014 0.000 0.642 26 A CB -0.670 18.290 19.000 -0.066 0.000 0.816 26 A HN 0.711 nan 8.150 nan 0.000 0.453 27 Q N -0.964 118.851 119.800 0.025 0.000 2.167 27 Q HA 0.016 4.356 4.340 -0.000 0.000 0.202 27 Q C 1.792 177.820 176.000 0.046 0.000 0.970 27 Q CA 0.989 56.806 55.803 0.024 0.000 0.855 27 Q CB -0.180 28.563 28.738 0.007 0.000 0.911 27 Q HN 0.689 nan 8.270 nan 0.000 0.438 28 L N -0.884 120.404 121.223 0.108 0.000 2.554 28 L HA 0.061 4.401 4.340 -0.000 0.000 0.226 28 L C 0.934 177.818 176.870 0.024 0.000 1.137 28 L CA 0.529 55.440 54.840 0.119 0.000 0.863 28 L CB 0.170 42.393 42.059 0.273 0.000 0.985 28 L HN 0.406 nan 8.230 nan 0.000 0.451 29 G N -0.731 108.097 108.800 0.047 0.000 2.135 29 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.183 29 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.183 29 G C -0.177 174.644 174.900 -0.132 0.000 1.004 29 G CA -0.691 44.362 45.100 -0.077 0.000 0.677 29 G HN 0.103 nan 8.290 nan 0.000 0.512 30 F N 0.611 120.542 119.950 -0.032 0.000 2.458 30 F HA 0.603 5.130 4.527 -0.000 0.000 0.330 30 F C 0.905 176.688 175.800 -0.029 0.000 1.082 30 F CA -0.920 57.066 58.000 -0.024 0.000 0.995 30 F CB 1.355 40.337 39.000 -0.030 0.000 1.170 30 F HN -0.168 nan 8.300 nan 0.000 0.478 31 K N 1.769 122.280 120.400 0.184 0.000 2.349 31 K HA 0.389 4.709 4.320 -0.000 0.000 0.288 31 K C -0.695 175.950 176.600 0.075 0.000 1.058 31 K CA -0.067 56.274 56.287 0.090 0.000 0.953 31 K CB 0.638 33.177 32.500 0.065 0.000 0.997 31 K HN 0.609 nan 8.250 nan 0.000 0.477 32 T N 1.474 116.034 114.554 0.010 0.000 2.893 32 T HA 0.355 4.705 4.350 -0.000 0.000 0.291 32 T C -0.563 174.097 174.700 -0.066 0.000 1.028 32 T CA -0.730 61.342 62.100 -0.047 0.000 0.995 32 T CB 1.847 70.646 68.868 -0.115 0.000 1.051 32 T HN 0.343 nan 8.240 nan 0.000 0.470 33 T N 1.516 116.040 114.554 -0.051 0.000 2.949 33 T HA 0.395 4.745 4.350 -0.000 0.000 0.300 33 T C -0.605 174.097 174.700 0.004 0.000 0.988 33 T CA -0.489 61.602 62.100 -0.015 0.000 0.993 33 T CB 0.813 69.692 68.868 0.018 0.000 0.984 33 T HN 0.832 nan 8.240 nan 0.000 0.442 34 C N 5.451 124.781 119.300 0.050 0.000 2.350 34 C HA 0.782 5.242 4.460 -0.000 0.000 0.348 34 C C -0.339 174.767 174.990 0.194 0.000 1.260 34 C CA -0.693 58.399 59.018 0.123 0.000 1.966 34 C CB -1.304 26.587 27.740 0.251 0.000 2.380 34 C HN 0.850 nan 8.230 nan 0.000 0.535 35 I N 5.046 125.697 120.570 0.135 0.000 2.418 35 I HA 0.495 4.664 4.170 -0.000 0.000 0.287 35 I C -0.408 175.776 176.117 0.111 0.000 1.008 35 I CA -0.037 61.341 61.300 0.130 0.000 1.104 35 I CB 1.468 39.502 38.000 0.056 0.000 1.264 35 I HN 0.715 nan 8.210 nan 0.000 0.438 36 E N 5.806 126.096 120.200 0.151 0.000 2.308 36 E HA 0.268 4.618 4.350 -0.000 0.000 0.275 36 E C -0.042 176.586 176.600 0.048 0.000 0.890 36 E CA -0.622 55.827 56.400 0.081 0.000 0.754 36 E CB 1.851 31.606 29.700 0.091 0.000 1.207 36 E HN 0.681 nan 8.360 nan 0.000 0.426 37 K N 3.610 123.973 120.400 -0.062 0.000 2.167 37 K HA 0.065 4.385 4.320 -0.000 0.000 0.203 37 K C 1.233 177.822 176.600 -0.018 0.000 1.052 37 K CA -0.057 56.189 56.287 -0.068 0.000 0.956 37 K CB 0.201 32.540 32.500 -0.268 0.000 0.735 37 K HN 0.279 nan 8.250 nan 0.000 0.451 38 R N 0.631 121.115 120.500 -0.026 0.000 2.971 38 R HA -0.041 4.298 4.340 -0.000 0.000 0.278 38 R C 1.299 177.610 176.300 0.019 0.000 1.022 38 R CA 0.817 56.910 56.100 -0.012 0.000 1.187 38 R CB 0.115 30.394 30.300 -0.036 0.000 1.126 38 R HN 0.280 nan 8.270 nan 0.000 0.510 39 G N 0.696 109.503 108.800 0.011 0.000 2.424 39 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.214 39 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.214 39 G C 0.064 174.994 174.900 0.050 0.000 1.202 39 G CA 0.639 45.751 45.100 0.021 0.000 0.793 39 G HN 0.764 nan 8.290 nan 0.000 0.534 40 A N -0.735 122.092 122.820 0.011 0.000 2.264 40 A HA 0.678 4.998 4.320 -0.000 0.000 0.304 40 A C 0.916 178.449 177.584 -0.084 0.000 1.100 40 A CA -0.613 51.411 52.037 -0.022 0.000 0.839 40 A CB 1.034 19.995 19.000 -0.067 0.000 1.121 40 A HN 0.232 nan 8.150 nan 0.000 0.496 41 L N 1.162 122.250 121.223 -0.226 0.000 2.599 41 L HA 0.097 4.437 4.340 -0.000 0.000 0.230 41 L C 1.678 178.323 176.870 -0.375 0.000 1.141 41 L CA 0.327 54.920 54.840 -0.412 0.000 0.877 41 L CB -0.599 40.974 42.059 -0.811 0.000 1.009 41 L HN 0.968 nan 8.230 nan 0.000 0.447 42 G N -0.700 107.929 108.800 -0.284 0.000 2.590 42 G HA2 0.277 4.237 3.960 -0.000 0.000 0.276 42 G HA3 0.277 4.237 3.960 -0.000 0.000 0.276 42 G C 0.439 175.252 174.900 -0.144 0.000 1.337 42 G CA 0.129 45.078 45.100 -0.252 0.000 1.030 42 G HN 0.313 nan 8.290 nan 0.000 0.534 43 G N -2.461 106.296 108.800 -0.072 0.000 2.641 43 G HA2 0.385 4.345 3.960 -0.000 0.000 0.239 43 G HA3 0.385 4.345 3.960 -0.000 0.000 0.239 43 G C 0.888 175.745 174.900 -0.073 0.000 1.402 43 G CA 0.572 45.651 45.100 -0.035 0.000 1.046 43 G HN 0.493 nan 8.290 nan 0.000 0.565 44 T N -0.800 113.704 114.554 -0.083 0.000 3.088 44 T HA -0.067 4.283 4.350 -0.000 0.000 0.259 44 T C 2.075 176.722 174.700 -0.088 0.000 1.122 44 T CA 0.888 62.924 62.100 -0.107 0.000 1.095 44 T CB -0.354 68.430 68.868 -0.140 0.000 0.930 44 T HN 0.440 nan 8.240 nan 0.000 0.508 45 c N 0.593 119.151 118.600 -0.071 0.000 2.518 45 c HA 0.154 4.723 4.570 -0.000 0.000 0.279 45 c C 2.451 176.502 174.090 -0.065 0.000 1.279 45 c CA 0.204 56.496 56.329 -0.061 0.000 1.703 45 c CB -1.172 41.319 42.510 -0.032 0.000 2.072 45 c HN 0.474 nan 8.230 nan 0.000 0.487 46 L N 2.029 123.213 121.223 -0.065 0.000 2.093 46 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 46 L C 2.031 178.850 176.870 -0.084 0.000 1.085 46 L CA 2.054 56.844 54.840 -0.084 0.000 0.755 46 L CB -0.995 40.993 42.059 -0.119 0.000 0.904 46 L HN 0.442 nan 8.230 nan 0.000 0.435 47 N N -1.286 117.365 118.700 -0.081 0.000 2.409 47 N HA 0.075 4.815 4.740 -0.000 0.000 0.174 47 N C 0.168 175.643 175.510 -0.059 0.000 1.037 47 N CA 0.850 53.857 53.050 -0.072 0.000 0.898 47 N CB 0.937 39.379 38.487 -0.075 0.000 1.010 47 N HN 0.239 nan 8.380 nan 0.000 0.445 48 V N 0.097 119.974 119.914 -0.063 0.000 2.719 48 V HA 0.551 4.671 4.120 -0.000 0.000 0.330 48 V C 0.459 176.520 176.094 -0.054 0.000 1.224 48 V CA -0.254 62.016 62.300 -0.051 0.000 1.314 48 V CB 0.705 32.495 31.823 -0.055 0.000 1.416 48 V HN 0.355 nan 8.190 nan 0.000 0.651 49 G N -1.226 107.539 108.800 -0.058 0.000 2.667 49 G HA2 0.088 4.048 3.960 -0.000 0.000 0.081 49 G HA3 0.088 4.048 3.960 -0.000 0.000 0.081 49 G C 0.794 175.649 174.900 -0.075 0.000 1.105 49 G CA 0.649 45.711 45.100 -0.064 0.000 1.326 49 G HN 0.069 nan 8.290 nan 0.000 0.603 50 c N 1.056 119.604 118.600 -0.087 0.000 2.189 50 c HA -0.259 4.311 4.570 -0.000 0.000 0.241 50 c C 2.720 176.730 174.090 -0.132 0.000 1.054 50 c CA 1.679 57.940 56.329 -0.113 0.000 1.822 50 c CB -1.460 40.996 42.510 -0.090 0.000 1.728 50 c HN 0.481 nan 8.230 nan 0.000 0.382 51 I N 1.631 122.137 120.570 -0.106 0.000 2.045 51 I HA -0.089 4.081 4.170 -0.000 0.000 0.233 51 I C -0.067 175.995 176.117 -0.090 0.000 1.048 51 I CA 1.712 62.951 61.300 -0.102 0.000 1.313 51 I CB -3.163 34.785 38.000 -0.088 0.000 1.043 51 I HN 0.223 nan 8.210 nan 0.000 0.393 52 P HA -0.207 nan 4.420 nan 0.000 0.216 52 P C 2.221 179.484 177.300 -0.062 0.000 1.167 52 P CA 2.546 65.611 63.100 -0.058 0.000 0.914 52 P CB -0.099 31.575 31.700 -0.044 0.000 0.793 53 S N -1.341 114.322 115.700 -0.061 0.000 2.368 53 S HA -0.257 4.213 4.470 -0.000 0.000 0.226 53 S C 1.928 176.487 174.600 -0.068 0.000 1.044 53 S CA 2.025 60.191 58.200 -0.055 0.000 1.062 53 S CB -0.744 62.431 63.200 -0.042 0.000 0.931 53 S HN -0.082 nan 8.310 nan 0.000 0.440 54 K N 1.465 121.800 120.400 -0.109 0.000 2.057 54 K HA 0.165 4.485 4.320 -0.000 0.000 0.207 54 K C 2.166 178.733 176.600 -0.055 0.000 1.049 54 K CA 1.280 57.493 56.287 -0.123 0.000 0.931 54 K CB -1.147 31.218 32.500 -0.226 0.000 0.714 54 K HN 0.410 nan 8.250 nan 0.000 0.440 55 A N 0.948 123.732 122.820 -0.061 0.000 1.842 55 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 55 A C 2.189 179.772 177.584 -0.001 0.000 1.206 55 A CA 1.869 53.889 52.037 -0.029 0.000 0.630 55 A CB -1.090 17.883 19.000 -0.046 0.000 0.839 55 A HN 0.252 nan 8.150 nan 0.000 0.447 56 L N -0.757 120.433 121.223 -0.055 0.000 2.064 56 L HA -0.280 4.060 4.340 -0.000 0.000 0.216 56 L C 2.691 179.511 176.870 -0.082 0.000 1.077 56 L CA 1.596 56.369 54.840 -0.112 0.000 0.766 56 L CB -0.620 41.319 42.059 -0.201 0.000 0.890 56 L HN 0.450 nan 8.230 nan 0.000 0.435 57 L N -1.376 119.825 121.223 -0.038 0.000 2.042 57 L HA -0.302 4.038 4.340 -0.000 0.000 0.210 57 L C 2.710 179.620 176.870 0.066 0.000 1.076 57 L CA 1.420 56.264 54.840 0.005 0.000 0.749 57 L CB -0.726 41.351 42.059 0.029 0.000 0.893 57 L HN 0.403 nan 8.230 nan 0.000 0.432 58 H N -0.651 118.418 119.070 -0.001 0.000 2.333 58 H HA -0.100 4.456 4.556 -0.000 0.000 0.302 58 H C 2.381 177.755 175.328 0.077 0.000 1.075 58 H CA 1.625 57.701 56.048 0.045 0.000 1.348 58 H CB 0.396 30.168 29.762 0.017 0.000 1.393 58 H HN 0.245 nan 8.280 nan 0.000 0.509 59 S N 0.478 116.220 115.700 0.071 0.000 2.359 59 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 59 S C 2.460 177.063 174.600 0.006 0.000 1.035 59 S CA 1.696 59.907 58.200 0.019 0.000 1.018 59 S CB -0.398 62.808 63.200 0.010 0.000 0.876 59 S HN 0.642 nan 8.310 nan 0.000 0.448 60 S N 1.225 116.923 115.700 -0.004 0.000 2.383 60 S HA -0.224 4.246 4.470 -0.000 0.000 0.229 60 S C 1.761 176.428 174.600 0.111 0.000 1.030 60 S CA 1.351 59.573 58.200 0.037 0.000 1.002 60 S CB -0.884 62.289 63.200 -0.044 0.000 0.829 60 S HN 0.711 nan 8.310 nan 0.000 0.467 61 H N 1.315 120.357 119.070 -0.048 0.000 2.428 61 H HA 0.113 4.669 4.556 -0.000 0.000 0.296 61 H C 1.948 177.230 175.328 -0.076 0.000 1.062 61 H CA 1.418 57.429 56.048 -0.061 0.000 1.350 61 H CB -0.136 29.559 29.762 -0.111 0.000 1.403 61 H HN 0.428 nan 8.280 nan 0.000 0.533 62 M N -0.451 119.050 119.600 -0.165 0.000 2.099 62 M HA -0.185 4.295 4.480 -0.000 0.000 0.262 62 M C 2.355 178.531 176.300 -0.207 0.000 1.067 62 M CA 1.579 56.749 55.300 -0.216 0.000 1.124 62 M CB -0.655 31.869 32.600 -0.126 0.000 1.353 62 M HN 0.213 nan 8.290 nan 0.000 0.410 63 Y N 0.590 120.798 120.300 -0.155 0.000 2.053 63 Y HA -0.372 4.178 4.550 -0.000 0.000 0.277 63 Y C 2.521 178.333 175.900 -0.145 0.000 1.159 63 Y CA 2.460 60.483 58.100 -0.128 0.000 1.125 63 Y CB -1.065 37.358 38.460 -0.063 0.000 0.969 63 Y HN 0.311 nan 8.280 nan 0.000 0.492 64 H N -0.070 118.766 119.070 -0.389 0.000 2.319 64 H HA -0.160 4.396 4.556 -0.000 0.000 0.297 64 H C 2.057 177.110 175.328 -0.459 0.000 1.097 64 H CA 2.373 58.161 56.048 -0.433 0.000 1.285 64 H CB -0.125 29.494 29.762 -0.239 0.000 1.368 64 H HN 0.366 nan 8.280 nan 0.000 0.495 65 E N 0.010 119.951 120.200 -0.433 0.000 2.204 65 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 65 E C 2.302 178.509 176.600 -0.655 0.000 0.990 65 E CA 0.845 56.974 56.400 -0.452 0.000 0.821 65 E CB -0.328 29.102 29.700 -0.449 0.000 0.750 65 E HN 0.663 nan 8.360 nan 0.000 0.477 66 A N 1.223 123.523 122.820 -0.868 0.000 1.929 66 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 66 A C 2.110 179.270 177.584 -0.706 0.000 1.176 66 A CA 1.213 52.524 52.037 -1.211 0.000 0.628 66 A CB -0.224 18.243 19.000 -0.888 0.000 0.816 66 A HN 0.066 nan 8.150 nan 0.000 0.444 67 K N -1.897 118.148 120.400 -0.591 0.000 2.296 67 K HA -0.110 4.210 4.320 -0.000 0.000 0.200 67 K C 1.219 177.604 176.600 -0.359 0.000 1.048 67 K CA 1.312 57.350 56.287 -0.415 0.000 0.966 67 K CB -0.034 32.218 32.500 -0.414 0.000 0.754 67 K HN 0.633 nan 8.250 nan 0.000 0.466 68 H N -2.099 116.694 119.070 -0.463 0.000 2.735 68 H HA 0.232 4.788 4.556 -0.000 0.000 0.250 68 H C 1.749 176.987 175.328 -0.151 0.000 0.948 68 H CA 0.512 56.374 56.048 -0.309 0.000 1.137 68 H CB 0.696 30.218 29.762 -0.400 0.000 1.440 68 H HN -0.024 nan 8.280 nan 0.000 0.444 69 S N 0.158 115.857 115.700 -0.002 0.000 2.387 69 S HA -0.030 4.440 4.470 -0.000 0.000 0.221 69 S C 1.412 176.211 174.600 0.330 0.000 1.041 69 S CA 0.289 58.585 58.200 0.159 0.000 0.959 69 S CB -0.130 63.191 63.200 0.202 0.000 0.843 69 S HN 0.141 nan 8.310 nan 0.000 0.488 70 F N 2.822 122.800 119.950 0.046 0.000 2.127 70 F HA -0.307 4.220 4.527 -0.000 0.000 0.299 70 F C 2.466 178.302 175.800 0.061 0.000 1.068 70 F CA 0.506 58.540 58.000 0.057 0.000 1.263 70 F CB -1.623 37.370 39.000 -0.011 0.000 1.016 70 F HN 0.178 nan 8.300 nan 0.000 0.491 71 A N 0.500 123.447 122.820 0.212 0.000 1.862 71 A HA -0.340 3.980 4.320 -0.000 0.000 0.214 71 A C 2.243 179.862 177.584 0.059 0.000 1.228 71 A CA 2.079 54.168 52.037 0.087 0.000 0.665 71 A CB -1.433 17.576 19.000 0.015 0.000 0.845 71 A HN 0.386 nan 8.150 nan 0.000 0.459 72 N N -0.729 117.976 118.700 0.008 0.000 2.313 72 N HA -0.217 4.523 4.740 -0.000 0.000 0.196 72 N C 1.252 176.649 175.510 -0.188 0.000 0.995 72 N CA 1.762 54.752 53.050 -0.101 0.000 0.899 72 N CB -0.497 37.896 38.487 -0.156 0.000 0.977 72 N HN 0.698 nan 8.380 nan 0.000 0.451 73 H N -2.042 117.038 119.070 0.017 0.000 2.575 73 H HA 0.220 4.776 4.556 -0.000 0.000 0.267 73 H C 1.279 176.580 175.328 -0.046 0.000 0.966 73 H CA 0.843 56.880 56.048 -0.018 0.000 1.165 73 H CB 0.477 30.214 29.762 -0.041 0.000 1.433 73 H HN 0.362 nan 8.280 nan 0.000 0.544 74 G N 0.881 109.716 108.800 0.058 0.000 2.159 74 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.227 74 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.227 74 G C 0.126 175.020 174.900 -0.010 0.000 0.986 74 G CA 0.247 45.357 45.100 0.016 0.000 0.651 74 G HN 0.190 nan 8.290 nan 0.000 0.523 75 V N 1.188 121.096 119.914 -0.011 0.000 2.240 75 V HA 0.456 4.576 4.120 -0.000 0.000 0.265 75 V C 0.606 176.741 176.094 0.069 0.000 1.073 75 V CA -0.717 61.544 62.300 -0.065 0.000 0.857 75 V CB 1.110 32.715 31.823 -0.364 0.000 1.114 75 V HN 0.393 nan 8.190 nan 0.000 0.469 76 K N 3.830 124.259 120.400 0.048 0.000 2.276 76 K HA 0.619 4.939 4.320 -0.000 0.000 0.283 76 K C -0.626 176.022 176.600 0.079 0.000 1.044 76 K CA -0.299 56.026 56.287 0.063 0.000 0.944 76 K CB 1.254 33.771 32.500 0.029 0.000 1.012 76 K HN 0.581 nan 8.250 nan 0.000 0.472 77 V N 0.720 120.684 119.914 0.082 0.000 2.962 77 V HA 0.338 4.458 4.120 -0.000 0.000 0.313 77 V C 0.317 176.429 176.094 0.031 0.000 1.099 77 V CA -0.863 61.479 62.300 0.071 0.000 0.971 77 V CB 1.747 33.633 31.823 0.105 0.000 1.028 77 V HN 0.832 nan 8.190 nan 0.000 0.430 78 S N 0.921 116.635 115.700 0.023 0.000 2.370 78 S HA 0.190 4.660 4.470 -0.000 0.000 0.214 78 S C 0.474 175.077 174.600 0.004 0.000 1.033 78 S CA 0.458 58.665 58.200 0.011 0.000 0.941 78 S CB -0.094 63.114 63.200 0.013 0.000 0.886 78 S HN 0.860 nan 8.310 nan 0.000 0.521 79 N N 1.620 120.328 118.700 0.013 0.000 2.491 79 N HA 0.408 5.148 4.740 -0.000 0.000 0.274 79 N C -1.510 174.020 175.510 0.033 0.000 1.023 79 N CA -0.126 52.935 53.050 0.018 0.000 0.902 79 N CB 2.180 40.680 38.487 0.022 0.000 1.267 79 N HN -0.005 nan 8.380 nan 0.000 0.503 80 V N 2.228 122.163 119.914 0.035 0.000 2.432 80 V HA 0.312 4.432 4.120 -0.000 0.000 0.275 80 V C 0.586 176.791 176.094 0.185 0.000 1.043 80 V CA -0.215 62.133 62.300 0.080 0.000 0.925 80 V CB 1.266 33.081 31.823 -0.014 0.000 0.985 80 V HN 0.542 nan 8.190 nan 0.000 0.466 81 E N 3.623 123.926 120.200 0.172 0.000 2.449 81 E HA 0.704 5.054 4.350 -0.000 0.000 0.254 81 E C -1.638 174.975 176.600 0.021 0.000 0.907 81 E CA -1.027 55.436 56.400 0.105 0.000 0.840 81 E CB 2.606 32.334 29.700 0.047 0.000 1.459 81 E HN 0.409 nan 8.360 nan 0.000 0.407 82 I N 1.132 121.642 120.570 -0.100 0.000 2.534 82 I HA 0.087 4.256 4.170 -0.000 0.000 0.286 82 I C -0.803 175.264 176.117 -0.084 0.000 1.094 82 I CA -0.374 60.821 61.300 -0.176 0.000 1.055 82 I CB 1.636 39.399 38.000 -0.395 0.000 1.225 82 I HN 0.259 nan 8.210 nan 0.000 0.435 83 D N 5.933 126.306 120.400 -0.045 0.000 2.619 83 D HA 0.080 4.720 4.640 -0.000 0.000 0.224 83 D C 1.318 177.606 176.300 -0.020 0.000 1.133 83 D CA -0.135 53.853 54.000 -0.019 0.000 1.017 83 D CB 0.535 41.333 40.800 -0.004 0.000 1.077 83 D HN 0.536 nan 8.370 nan 0.000 0.503 84 L N 3.045 124.257 121.223 -0.020 0.000 2.089 84 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 84 L C 2.112 178.993 176.870 0.017 0.000 1.079 84 L CA 2.302 57.144 54.840 0.004 0.000 0.758 84 L CB -0.263 41.827 42.059 0.051 0.000 0.891 84 L HN 0.331 nan 8.230 nan 0.000 0.433 85 A N -0.855 121.975 122.820 0.016 0.000 1.933 85 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 85 A C 2.408 179.998 177.584 0.010 0.000 1.175 85 A CA 1.819 53.867 52.037 0.017 0.000 0.628 85 A CB -1.030 17.978 19.000 0.013 0.000 0.814 85 A HN 0.607 nan 8.150 nan 0.000 0.444 86 A N -0.643 122.180 122.820 0.004 0.000 1.825 86 A HA -0.069 4.250 4.320 -0.000 0.000 0.214 86 A C 2.207 179.790 177.584 -0.003 0.000 1.206 86 A CA 1.727 53.765 52.037 0.002 0.000 0.609 86 A CB -0.731 18.271 19.000 0.003 0.000 0.851 86 A HN 0.473 nan 8.150 nan 0.000 0.445 87 M N -1.320 118.273 119.600 -0.012 0.000 2.609 87 M HA -0.327 4.153 4.480 -0.000 0.000 0.261 87 M C 2.272 178.559 176.300 -0.021 0.000 1.061 87 M CA 2.347 57.632 55.300 -0.026 0.000 1.068 87 M CB -0.518 32.046 32.600 -0.061 0.000 1.258 87 M HN 0.369 nan 8.290 nan 0.000 0.471 88 M N -0.327 119.266 119.600 -0.012 0.000 2.252 88 M HA -0.170 4.310 4.480 -0.000 0.000 0.257 88 M C 2.113 178.412 176.300 -0.002 0.000 1.077 88 M CA 1.909 57.210 55.300 0.001 0.000 1.066 88 M CB -2.323 30.294 32.600 0.028 0.000 1.380 88 M HN 0.524 nan 8.290 nan 0.000 0.412 89 G N -0.655 108.144 108.800 -0.002 0.000 2.464 89 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.214 89 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.214 89 G C 1.356 176.251 174.900 -0.008 0.000 1.218 89 G CA 0.725 45.823 45.100 -0.003 0.000 0.794 89 G HN 0.477 nan 8.290 nan 0.000 0.542 90 Q N 0.898 120.694 119.800 -0.007 0.000 2.082 90 Q HA -0.266 4.074 4.340 -0.000 0.000 0.211 90 Q C 2.420 178.409 176.000 -0.017 0.000 1.002 90 Q CA 2.465 58.264 55.803 -0.008 0.000 0.868 90 Q CB -0.438 28.301 28.738 0.003 0.000 0.931 90 Q HN 0.596 nan 8.270 nan 0.000 0.414 91 K N -0.032 120.355 120.400 -0.020 0.000 1.987 91 K HA -0.207 4.113 4.320 -0.000 0.000 0.216 91 K C 1.660 178.242 176.600 -0.030 0.000 1.051 91 K CA 1.977 58.246 56.287 -0.029 0.000 0.942 91 K CB -0.329 32.151 32.500 -0.033 0.000 0.722 91 K HN 0.213 nan 8.250 nan 0.000 0.444 92 D N 0.876 121.263 120.400 -0.022 0.000 2.116 92 D HA -0.214 4.426 4.640 -0.000 0.000 0.193 92 D C 1.935 178.218 176.300 -0.028 0.000 0.998 92 D CA 1.239 55.226 54.000 -0.023 0.000 0.836 92 D CB -0.247 40.544 40.800 -0.014 0.000 0.951 92 D HN 0.377 nan 8.370 nan 0.000 0.449 93 K N 1.062 121.448 120.400 -0.024 0.000 2.015 93 K HA -0.236 4.084 4.320 -0.000 0.000 0.216 93 K C 2.114 178.692 176.600 -0.036 0.000 1.052 93 K CA 1.835 58.106 56.287 -0.027 0.000 0.937 93 K CB -0.201 32.287 32.500 -0.021 0.000 0.719 93 K HN 0.034 nan 8.250 nan 0.000 0.446 94 A N 0.898 123.695 122.820 -0.039 0.000 1.865 94 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 94 A C 2.361 179.909 177.584 -0.060 0.000 1.191 94 A CA 2.058 54.065 52.037 -0.050 0.000 0.623 94 A CB -0.940 18.029 19.000 -0.052 0.000 0.826 94 A HN 0.229 nan 8.150 nan 0.000 0.444 95 V N 1.063 120.942 119.914 -0.058 0.000 2.231 95 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 95 V C 3.058 179.107 176.094 -0.074 0.000 1.054 95 V CA 2.805 65.064 62.300 -0.067 0.000 1.015 95 V CB -1.252 30.536 31.823 -0.058 0.000 0.638 95 V HN 0.851 nan 8.190 nan 0.000 0.444 96 S N 0.342 116.005 115.700 -0.062 0.000 2.365 96 S HA -0.382 4.088 4.470 -0.000 0.000 0.221 96 S C 1.854 176.410 174.600 -0.074 0.000 1.037 96 S CA 2.230 60.392 58.200 -0.064 0.000 1.060 96 S CB -1.317 61.855 63.200 -0.047 0.000 0.974 96 S HN 0.704 nan 8.310 nan 0.000 0.427 97 N N 1.225 119.887 118.700 -0.063 0.000 2.073 97 N HA -0.190 4.549 4.740 -0.000 0.000 0.199 97 N C 1.837 177.297 175.510 -0.083 0.000 1.023 97 N CA 1.770 54.782 53.050 -0.064 0.000 0.880 97 N CB -0.383 38.072 38.487 -0.054 0.000 1.052 97 N HN 0.445 nan 8.380 nan 0.000 0.449 98 L N 0.037 121.204 121.223 -0.094 0.000 2.017 98 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 98 L C 2.846 179.617 176.870 -0.165 0.000 1.073 98 L CA 1.779 56.547 54.840 -0.119 0.000 0.745 98 L CB -1.028 40.961 42.059 -0.117 0.000 0.894 98 L HN 0.498 nan 8.230 nan 0.000 0.432 99 T N -2.060 112.394 114.554 -0.166 0.000 2.665 99 T HA -0.293 4.057 4.350 -0.000 0.000 0.268 99 T C 1.980 176.548 174.700 -0.218 0.000 1.035 99 T CA 1.381 63.352 62.100 -0.214 0.000 1.151 99 T CB -0.441 68.328 68.868 -0.164 0.000 0.862 99 T HN 0.271 nan 8.240 nan 0.000 0.438 100 R N 0.991 121.402 120.500 -0.148 0.000 2.096 100 R HA -0.028 4.312 4.340 -0.000 0.000 0.240 100 R C 3.016 179.234 176.300 -0.136 0.000 1.139 100 R CA 1.493 57.522 56.100 -0.119 0.000 0.952 100 R CB -1.218 29.035 30.300 -0.077 0.000 0.854 100 R HN 0.617 nan 8.270 nan 0.000 0.436 101 G N 1.298 110.017 108.800 -0.136 0.000 2.469 101 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 101 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 101 G C 1.443 176.241 174.900 -0.170 0.000 1.150 101 G CA 0.888 45.913 45.100 -0.125 0.000 0.763 101 G HN 0.219 nan 8.290 nan 0.000 0.561 102 I N 0.099 120.494 120.570 -0.293 0.000 2.353 102 I HA -0.053 4.117 4.170 -0.000 0.000 0.248 102 I C 2.601 178.428 176.117 -0.484 0.000 1.119 102 I CA 1.169 62.199 61.300 -0.451 0.000 1.417 102 I CB -0.178 37.359 38.000 -0.772 0.000 1.078 102 I HN 0.278 nan 8.210 nan 0.000 0.421 103 E N 1.244 121.192 120.200 -0.420 0.000 2.077 103 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 103 E C 2.266 178.796 176.600 -0.118 0.000 0.989 103 E CA 1.379 57.571 56.400 -0.347 0.000 0.800 103 E CB -0.224 29.365 29.700 -0.186 0.000 0.746 103 E HN 0.461 nan 8.360 nan 0.000 0.452 104 G N 0.509 109.258 108.800 -0.085 0.000 2.470 104 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 104 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 104 G C 1.446 176.365 174.900 0.031 0.000 1.121 104 G CA 0.378 45.470 45.100 -0.014 0.000 0.766 104 G HN 0.209 nan 8.290 nan 0.000 0.553 105 L N -1.058 120.187 121.223 0.036 0.000 2.270 105 L HA 0.227 4.567 4.340 -0.000 0.000 0.210 105 L C 2.478 179.502 176.870 0.257 0.000 1.104 105 L CA 0.174 55.086 54.840 0.121 0.000 0.804 105 L CB -0.216 41.921 42.059 0.131 0.000 0.937 105 L HN 0.212 nan 8.230 nan 0.000 0.450 106 F N 0.586 120.514 119.950 -0.037 0.000 2.163 106 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 106 F C 2.536 178.340 175.800 0.006 0.000 1.094 106 F CA 0.823 58.811 58.000 -0.020 0.000 1.290 106 F CB 0.084 39.051 39.000 -0.055 0.000 1.017 106 F HN -0.058 nan 8.300 nan 0.000 0.483 107 K N 0.464 120.983 120.400 0.197 0.000 2.032 107 K HA -0.245 4.074 4.320 -0.000 0.000 0.209 107 K C 1.956 178.601 176.600 0.075 0.000 1.048 107 K CA 1.517 57.873 56.287 0.114 0.000 0.927 107 K CB -0.201 32.349 32.500 0.084 0.000 0.712 107 K HN 0.088 nan 8.250 nan 0.000 0.441 108 K N 0.888 121.331 120.400 0.072 0.000 1.991 108 K HA -0.130 4.190 4.320 -0.000 0.000 0.212 108 K C 1.388 178.010 176.600 0.037 0.000 1.049 108 K CA 1.657 57.973 56.287 0.048 0.000 0.932 108 K CB 0.029 32.558 32.500 0.048 0.000 0.717 108 K HN 0.117 nan 8.250 nan 0.000 0.441 109 N N 1.041 119.763 118.700 0.037 0.000 2.449 109 N HA -0.022 4.718 4.740 -0.000 0.000 0.191 109 N C -0.630 174.868 175.510 -0.021 0.000 1.161 109 N CA 0.454 53.506 53.050 0.003 0.000 0.863 109 N CB 0.449 38.929 38.487 -0.012 0.000 0.980 109 N HN 0.194 nan 8.380 nan 0.000 0.458 110 K N -0.174 120.225 120.400 -0.003 0.000 3.125 110 K HA -0.116 4.204 4.320 -0.000 0.000 0.268 110 K C -0.761 175.806 176.600 -0.054 0.000 1.078 110 K CA 0.096 56.379 56.287 -0.008 0.000 0.775 110 K CB -1.718 30.782 32.500 -0.001 0.000 1.253 110 K HN -0.041 nan 8.250 nan 0.000 0.486 111 V N 0.940 120.776 119.914 -0.130 0.000 2.649 111 V HA 0.109 4.229 4.120 -0.000 0.000 0.292 111 V C 0.964 177.018 176.094 -0.067 0.000 1.055 111 V CA -0.123 62.001 62.300 -0.293 0.000 1.023 111 V CB 1.741 32.941 31.823 -1.038 0.000 0.992 111 V HN 0.187 nan 8.190 nan 0.000 0.480 112 T N 4.937 119.480 114.554 -0.018 0.000 2.811 112 T HA 0.235 4.585 4.350 -0.000 0.000 0.309 112 T C -0.391 174.439 174.700 0.216 0.000 1.005 112 T CA 0.048 62.205 62.100 0.095 0.000 0.955 112 T CB -0.337 68.564 68.868 0.055 0.000 0.970 112 T HN 0.600 nan 8.240 nan 0.000 0.496 113 Y N 4.412 124.808 120.300 0.161 0.000 2.584 113 Y HA 0.386 4.936 4.550 -0.000 0.000 0.351 113 Y C -0.437 175.524 175.900 0.102 0.000 1.030 113 Y CA -0.734 57.491 58.100 0.208 0.000 1.332 113 Y CB 0.308 38.901 38.460 0.222 0.000 1.148 113 Y HN 0.242 nan 8.280 nan 0.000 0.528 114 V N 8.317 128.370 119.914 0.232 0.000 2.294 114 V HA 0.145 4.265 4.120 -0.000 0.000 0.272 114 V C -0.334 175.707 176.094 -0.087 0.000 1.027 114 V CA -0.852 61.441 62.300 -0.012 0.000 0.823 114 V CB 0.992 32.843 31.823 0.046 0.000 1.030 114 V HN 0.676 nan 8.190 nan 0.000 0.457 115 K N 3.978 124.191 120.400 -0.313 0.000 2.379 115 K HA 0.616 4.936 4.320 -0.000 0.000 0.284 115 K C 0.557 177.118 176.600 -0.065 0.000 1.044 115 K CA 0.296 56.450 56.287 -0.222 0.000 0.974 115 K CB 1.154 33.467 32.500 -0.312 0.000 0.962 115 K HN 0.912 nan 8.250 nan 0.000 0.474 116 G N 1.885 110.687 108.800 0.003 0.000 2.359 116 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.293 116 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.293 116 G C -2.241 172.717 174.900 0.097 0.000 1.300 116 G CA -0.955 44.178 45.100 0.053 0.000 0.888 116 G HN 0.513 nan 8.290 nan 0.000 0.541 117 Y N 1.629 121.943 120.300 0.023 0.000 2.478 117 Y HA 0.512 5.062 4.550 -0.000 0.000 0.329 117 Y C 1.125 177.036 175.900 0.018 0.000 0.967 117 Y CA -0.173 57.947 58.100 0.033 0.000 1.255 117 Y CB 0.837 39.318 38.460 0.035 0.000 1.103 117 Y HN 0.881 nan 8.280 nan 0.000 0.497 118 G N 4.343 113.298 108.800 0.259 0.000 2.559 118 G HA2 0.182 4.142 3.960 -0.000 0.000 0.235 118 G HA3 0.182 4.142 3.960 -0.000 0.000 0.235 118 G C -1.078 173.949 174.900 0.212 0.000 1.266 118 G CA -0.242 44.948 45.100 0.150 0.000 0.847 118 G HN 0.606 nan 8.290 nan 0.000 0.583 119 K N 1.355 121.801 120.400 0.077 0.000 2.635 119 K HA 0.165 4.484 4.320 -0.000 0.000 0.266 119 K C -1.046 175.607 176.600 0.089 0.000 1.033 119 K CA -0.726 55.624 56.287 0.106 0.000 0.919 119 K CB 0.798 33.340 32.500 0.070 0.000 1.289 119 K HN 0.322 nan 8.250 nan 0.000 0.463 120 F N 2.821 122.806 119.950 0.059 0.000 2.608 120 F HA -0.045 4.482 4.527 -0.000 0.000 0.380 120 F C 1.370 177.188 175.800 0.031 0.000 1.083 120 F CA 0.451 58.479 58.000 0.046 0.000 1.266 120 F CB 0.881 39.906 39.000 0.041 0.000 1.076 120 F HN 0.270 nan 8.300 nan 0.000 0.574 121 V N 1.621 121.666 119.914 0.218 0.000 3.477 121 V HA 0.175 4.295 4.120 -0.000 0.000 0.297 121 V C -0.185 175.987 176.094 0.130 0.000 1.433 121 V CA 0.758 63.136 62.300 0.131 0.000 1.052 121 V CB -0.057 31.811 31.823 0.075 0.000 0.895 121 V HN 0.819 nan 8.190 nan 0.000 0.438 122 S N -1.703 114.116 115.700 0.198 0.000 2.714 122 S HA 0.261 4.731 4.470 -0.000 0.000 0.284 122 S C -3.001 171.737 174.600 0.230 0.000 1.019 122 S CA -0.426 57.864 58.200 0.150 0.000 0.856 122 S CB 0.992 64.249 63.200 0.095 0.000 1.075 122 S HN -0.061 nan 8.310 nan 0.000 0.455 123 P HA 0.025 nan 4.420 nan 0.000 0.231 123 P C 0.850 178.270 177.300 0.201 0.000 1.154 123 P CA 1.488 64.682 63.100 0.156 0.000 0.762 123 P CB 0.120 31.853 31.700 0.056 0.000 0.790 124 S N -2.207 113.588 115.700 0.160 0.000 2.631 124 S HA 0.131 4.601 4.470 -0.000 0.000 0.246 124 S C 0.425 175.078 174.600 0.089 0.000 1.068 124 S CA -0.253 58.013 58.200 0.111 0.000 0.995 124 S CB 0.137 63.374 63.200 0.062 0.000 0.944 124 S HN -0.003 nan 8.310 nan 0.000 0.529 125 E N 1.003 121.264 120.200 0.101 0.000 2.183 125 E HA 0.515 4.864 4.350 -0.000 0.000 0.271 125 E C -1.275 175.341 176.600 0.027 0.000 0.919 125 E CA -0.430 56.003 56.400 0.056 0.000 0.781 125 E CB 2.064 31.796 29.700 0.053 0.000 1.140 125 E HN 0.346 nan 8.360 nan 0.000 0.402 126 I N 1.660 122.206 120.570 -0.040 0.000 2.509 126 I HA 0.206 4.376 4.170 -0.000 0.000 0.293 126 I C 0.018 176.108 176.117 -0.045 0.000 1.020 126 I CA -0.514 60.717 61.300 -0.114 0.000 1.088 126 I CB 2.064 39.921 38.000 -0.239 0.000 1.267 126 I HN 0.392 nan 8.210 nan 0.000 0.430 127 S N 4.388 120.076 115.700 -0.020 0.000 2.687 127 S HA 0.702 5.172 4.470 -0.000 0.000 0.283 127 S C -0.449 174.172 174.600 0.036 0.000 1.170 127 S CA -0.354 57.855 58.200 0.015 0.000 1.008 127 S CB 1.397 64.614 63.200 0.028 0.000 1.026 127 S HN 0.381 nan 8.310 nan 0.000 0.541 128 V N 2.811 122.754 119.914 0.048 0.000 3.317 128 V HA 0.191 4.311 4.120 -0.000 0.000 0.363 128 V C -1.479 174.661 176.094 0.077 0.000 1.205 128 V CA -0.761 61.592 62.300 0.088 0.000 1.598 128 V CB 0.426 32.289 31.823 0.067 0.000 0.958 128 V HN 0.863 nan 8.190 nan 0.000 0.534 129 D N 2.711 123.142 120.400 0.052 0.000 2.376 129 D HA 0.160 4.800 4.640 -0.000 0.000 0.278 129 D C 0.881 177.215 176.300 0.057 0.000 1.384 129 D CA 0.742 54.755 54.000 0.021 0.000 1.033 129 D CB 0.426 41.206 40.800 -0.032 0.000 1.102 129 D HN 0.418 nan 8.370 nan 0.000 0.530 130 T N 2.039 116.626 114.554 0.056 0.000 2.902 130 T HA -0.027 4.323 4.350 -0.000 0.000 0.301 130 T C 1.658 176.391 174.700 0.054 0.000 1.012 130 T CA -0.464 61.676 62.100 0.067 0.000 1.151 130 T CB 0.733 69.621 68.868 0.033 0.000 0.946 130 T HN 0.430 nan 8.240 nan 0.000 0.542 131 I N 1.660 122.276 120.570 0.077 0.000 3.102 131 I HA -0.129 4.041 4.170 -0.000 0.000 0.278 131 I C 1.727 177.862 176.117 0.030 0.000 1.316 131 I CA 1.264 62.595 61.300 0.052 0.000 1.425 131 I CB -0.071 37.974 38.000 0.075 0.000 1.073 131 I HN 0.716 nan 8.210 nan 0.000 0.503 132 E N 0.401 120.616 120.200 0.026 0.000 2.442 132 E HA 0.114 4.464 4.350 -0.000 0.000 0.195 132 E C 1.204 177.809 176.600 0.008 0.000 1.030 132 E CA 0.578 56.987 56.400 0.014 0.000 0.869 132 E CB 0.315 30.021 29.700 0.010 0.000 0.857 132 E HN 0.615 nan 8.360 nan 0.000 0.505 133 G N 1.742 110.546 108.800 0.008 0.000 2.141 133 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.164 133 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.164 133 G C -0.429 174.472 174.900 0.002 0.000 1.009 133 G CA -0.386 44.716 45.100 0.003 0.000 0.677 133 G HN 0.213 nan 8.290 nan 0.000 0.508 134 E N -0.081 120.123 120.200 0.005 0.000 2.199 134 E HA 0.557 4.907 4.350 -0.000 0.000 0.265 134 E C -0.825 175.781 176.600 0.008 0.000 0.882 134 E CA -1.015 55.388 56.400 0.004 0.000 0.759 134 E CB 1.802 31.503 29.700 0.001 0.000 1.148 134 E HN 0.143 nan 8.360 nan 0.000 0.412 135 N N 1.862 120.566 118.700 0.007 0.000 2.430 135 N HA 0.245 4.985 4.740 -0.000 0.000 0.290 135 N C -1.328 174.187 175.510 0.009 0.000 1.063 135 N CA -0.331 52.725 53.050 0.010 0.000 0.883 135 N CB 1.434 39.926 38.487 0.008 0.000 1.465 135 N HN 0.480 nan 8.380 nan 0.000 0.493 136 T N -0.539 114.021 114.554 0.010 0.000 2.922 136 T HA 0.793 5.143 4.350 -0.000 0.000 0.281 136 T C -0.397 174.309 174.700 0.010 0.000 1.005 136 T CA -0.689 61.415 62.100 0.008 0.000 0.982 136 T CB 1.201 70.072 68.868 0.005 0.000 1.158 136 T HN 0.141 nan 8.240 nan 0.000 0.566 137 V N 0.414 120.332 119.914 0.008 0.000 2.760 137 V HA 0.712 4.832 4.120 -0.000 0.000 0.309 137 V C -0.730 175.367 176.094 0.005 0.000 1.077 137 V CA -0.908 61.396 62.300 0.007 0.000 0.910 137 V CB 1.660 33.489 31.823 0.010 0.000 1.008 137 V HN 0.989 nan 8.190 nan 0.000 0.424 138 V N 2.500 122.412 119.914 -0.003 0.000 2.925 138 V HA 0.868 4.988 4.120 -0.000 0.000 0.311 138 V C -0.714 175.376 176.094 -0.007 0.000 1.104 138 V CA -0.814 61.484 62.300 -0.003 0.000 0.954 138 V CB 2.113 33.933 31.823 -0.005 0.000 1.022 138 V HN 1.002 nan 8.190 nan 0.000 0.427 139 K N 1.409 121.812 120.400 0.005 0.000 2.495 139 K HA 0.968 5.287 4.320 -0.000 0.000 0.268 139 K C -0.472 176.140 176.600 0.020 0.000 1.008 139 K CA -0.467 55.828 56.287 0.014 0.000 0.882 139 K CB 2.124 34.636 32.500 0.021 0.000 1.443 139 K HN 1.360 nan 8.250 nan 0.000 0.447 140 G N 0.292 109.108 108.800 0.026 0.000 2.601 140 G HA2 0.251 4.211 3.960 -0.000 0.000 0.291 140 G HA3 0.251 4.211 3.960 -0.000 0.000 0.291 140 G C -0.326 174.559 174.900 -0.026 0.000 1.456 140 G CA -0.668 44.448 45.100 0.026 0.000 0.804 140 G HN 0.364 nan 8.290 nan 0.000 0.499 141 K N -0.670 119.674 120.400 -0.094 0.000 2.211 141 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 141 K C 0.075 176.251 176.600 -0.707 0.000 1.047 141 K CA 1.253 57.307 56.287 -0.389 0.000 0.935 141 K CB -0.248 31.994 32.500 -0.431 0.000 0.728 141 K HN 0.668 nan 8.250 nan 0.000 0.452 142 H N -2.080 117.052 119.070 0.103 0.000 2.996 142 H HA 0.443 4.999 4.556 -0.000 0.000 0.368 142 H C -0.934 174.459 175.328 0.109 0.000 1.185 142 H CA -0.619 55.512 56.048 0.138 0.000 1.160 142 H CB 1.714 31.490 29.762 0.023 0.000 1.820 142 H HN -0.171 nan 8.280 nan 0.000 0.547 143 I N 3.021 123.792 120.570 0.334 0.000 2.447 143 I HA 0.314 4.484 4.170 -0.000 0.000 0.287 143 I C -0.655 175.630 176.117 0.280 0.000 1.023 143 I CA -0.573 60.866 61.300 0.231 0.000 1.083 143 I CB 1.667 39.789 38.000 0.204 0.000 1.245 143 I HN 0.428 nan 8.210 nan 0.000 0.434 144 I N 7.070 127.729 120.570 0.148 0.000 2.312 144 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 144 I C 0.062 176.260 176.117 0.135 0.000 1.008 144 I CA -0.418 60.971 61.300 0.148 0.000 1.226 144 I CB 1.013 39.023 38.000 0.016 0.000 1.371 144 I HN 0.347 nan 8.210 nan 0.000 0.468 145 I N 6.251 126.946 120.570 0.208 0.000 2.396 145 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 145 I C 0.769 176.968 176.117 0.136 0.000 1.056 145 I CA 0.298 61.717 61.300 0.199 0.000 1.365 145 I CB 1.038 39.204 38.000 0.276 0.000 1.407 145 I HN 0.725 nan 8.210 nan 0.000 0.509 146 A N 4.368 127.249 122.820 0.102 0.000 2.709 146 A HA 0.262 4.582 4.320 -0.000 0.000 0.241 146 A C 0.427 178.057 177.584 0.077 0.000 0.879 146 A CA -0.467 51.614 52.037 0.073 0.000 1.120 146 A CB -0.189 18.833 19.000 0.037 0.000 1.226 146 A HN 0.698 nan 8.150 nan 0.000 0.468 147 T N -2.640 111.984 114.554 0.117 0.000 2.795 147 T HA 0.480 4.830 4.350 -0.000 0.000 0.314 147 T C 1.252 176.033 174.700 0.136 0.000 1.069 147 T CA 0.305 62.496 62.100 0.152 0.000 1.071 147 T CB 1.219 70.216 68.868 0.215 0.000 0.988 147 T HN 0.612 nan 8.240 nan 0.000 0.543 148 G N 0.592 109.461 108.800 0.114 0.000 3.056 148 G HA2 0.496 4.455 3.960 -0.000 0.000 0.175 148 G HA3 0.496 4.455 3.960 -0.000 0.000 0.175 148 G C 0.095 175.024 174.900 0.047 0.000 1.894 148 G CA 0.166 45.266 45.100 -0.000 0.000 0.910 148 G HN 1.709 nan 8.290 nan 0.000 0.462 149 S N -1.723 113.931 115.700 -0.078 0.000 2.597 149 S HA 0.529 4.999 4.470 -0.000 0.000 0.274 149 S C -1.710 172.785 174.600 -0.175 0.000 1.132 149 S CA -0.551 57.648 58.200 -0.001 0.000 0.835 149 S CB 2.308 65.502 63.200 -0.010 0.000 1.092 149 S HN 0.662 nan 8.310 nan 0.000 0.457 150 D N -0.470 119.922 120.400 -0.013 0.000 2.744 150 D HA 0.587 5.227 4.640 -0.000 0.000 0.304 150 D C -0.623 175.695 176.300 0.031 0.000 1.179 150 D CA -0.569 53.400 54.000 -0.052 0.000 1.024 150 D CB 1.747 42.593 40.800 0.077 0.000 1.453 150 D HN 0.602 nan 8.370 nan 0.000 0.529 151 V N 1.458 121.393 119.914 0.035 0.000 2.901 151 V HA 0.104 4.223 4.120 -0.000 0.000 0.307 151 V C 0.795 176.929 176.094 0.066 0.000 1.084 151 V CA 0.075 62.403 62.300 0.047 0.000 1.184 151 V CB 0.548 32.397 31.823 0.044 0.000 0.941 151 V HN 0.372 nan 8.190 nan 0.000 0.493 152 K N 2.703 123.139 120.400 0.060 0.000 2.349 152 K HA 0.219 4.539 4.320 -0.000 0.000 0.288 152 K C -0.089 176.539 176.600 0.046 0.000 1.058 152 K CA 0.320 56.639 56.287 0.055 0.000 0.953 152 K CB 0.931 33.462 32.500 0.051 0.000 0.997 152 K HN 0.737 nan 8.250 nan 0.000 0.477 153 S N 4.487 120.213 115.700 0.043 0.000 2.411 153 S HA 0.133 4.603 4.470 -0.000 0.000 0.304 153 S C -0.277 174.336 174.600 0.022 0.000 1.098 153 S CA -0.702 57.519 58.200 0.036 0.000 1.068 153 S CB 0.075 63.299 63.200 0.040 0.000 1.032 153 S HN 0.402 nan 8.310 nan 0.000 0.511 154 L N 7.648 128.883 121.223 0.019 0.000 2.281 154 L HA 0.422 4.762 4.340 -0.000 0.000 0.285 154 L C -1.317 175.560 176.870 0.011 0.000 1.074 154 L CA -1.818 53.028 54.840 0.011 0.000 0.817 154 L CB 0.311 42.377 42.059 0.012 0.000 1.168 154 L HN 0.271 nan 8.230 nan 0.000 0.434 155 P HA -0.169 nan 4.420 nan 0.000 0.216 155 P C 1.296 178.602 177.300 0.011 0.000 1.157 155 P CA 1.852 64.956 63.100 0.007 0.000 0.880 155 P CB -0.006 31.696 31.700 0.003 0.000 0.791 156 G N 0.874 109.681 108.800 0.013 0.000 2.844 156 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.211 156 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.211 156 G C 0.784 175.693 174.900 0.014 0.000 1.368 156 G CA 1.311 46.421 45.100 0.017 0.000 0.815 156 G HN 0.218 nan 8.290 nan 0.000 0.649 157 V N 0.146 120.069 119.914 0.015 0.000 3.489 157 V HA 0.508 4.628 4.120 -0.000 0.000 0.297 157 V C 0.600 176.702 176.094 0.013 0.000 1.071 157 V CA 0.267 62.575 62.300 0.013 0.000 1.074 157 V CB 1.055 32.885 31.823 0.013 0.000 1.188 157 V HN 0.685 nan 8.190 nan 0.000 0.458 158 T N -1.097 113.464 114.554 0.012 0.000 2.864 158 T HA 0.580 4.930 4.350 -0.000 0.000 0.299 158 T C -0.536 174.173 174.700 0.015 0.000 1.166 158 T CA -0.669 61.440 62.100 0.014 0.000 1.007 158 T CB 1.373 70.248 68.868 0.012 0.000 1.219 158 T HN 0.232 nan 8.240 nan 0.000 0.506 159 I N 2.502 123.083 120.570 0.019 0.000 2.856 159 I HA 0.059 4.229 4.170 -0.000 0.000 0.312 159 I C 0.080 176.206 176.117 0.015 0.000 1.186 159 I CA 0.434 61.747 61.300 0.021 0.000 2.036 159 I CB -0.842 37.176 38.000 0.029 0.000 1.589 159 I HN 0.448 nan 8.210 nan 0.000 0.968 160 D N 6.069 126.474 120.400 0.009 0.000 2.638 160 D HA 0.076 4.716 4.640 -0.000 0.000 0.245 160 D C 1.234 177.533 176.300 -0.001 0.000 1.176 160 D CA -0.052 53.949 54.000 0.003 0.000 0.996 160 D CB 0.402 41.201 40.800 -0.002 0.000 1.012 160 D HN 0.492 nan 8.370 nan 0.000 0.515 161 E N 0.819 121.021 120.200 0.004 0.000 2.340 161 E HA -0.285 4.065 4.350 -0.000 0.000 0.246 161 E C 1.081 177.676 176.600 -0.009 0.000 1.077 161 E CA 1.435 57.837 56.400 0.002 0.000 1.060 161 E CB 0.060 29.763 29.700 0.006 0.000 0.935 161 E HN 0.148 nan 8.360 nan 0.000 0.495 162 K N 0.546 120.938 120.400 -0.012 0.000 2.505 162 K HA 0.105 4.425 4.320 -0.000 0.000 0.192 162 K C 1.032 177.612 176.600 -0.033 0.000 1.025 162 K CA 0.452 56.725 56.287 -0.023 0.000 1.086 162 K CB 0.410 32.899 32.500 -0.018 0.000 0.840 162 K HN 0.175 nan 8.250 nan 0.000 0.514 163 K N -0.398 119.984 120.400 -0.029 0.000 2.639 163 K HA 0.230 4.550 4.320 -0.000 0.000 0.242 163 K C -0.004 176.573 176.600 -0.040 0.000 1.386 163 K CA -0.504 55.763 56.287 -0.034 0.000 0.780 163 K CB 0.260 32.747 32.500 -0.022 0.000 1.790 163 K HN -0.163 nan 8.250 nan 0.000 0.369 164 I N 2.851 123.405 120.570 -0.026 0.000 2.396 164 I HA 0.076 4.246 4.170 -0.000 0.000 0.292 164 I C -0.305 175.801 176.117 -0.018 0.000 0.999 164 I CA -0.544 60.742 61.300 -0.023 0.000 1.310 164 I CB 1.369 39.363 38.000 -0.010 0.000 1.404 164 I HN 0.028 nan 8.210 nan 0.000 0.496 165 V N 3.210 123.111 119.914 -0.021 0.000 2.617 165 V HA 0.784 4.904 4.120 -0.000 0.000 0.298 165 V C 0.123 176.227 176.094 0.017 0.000 1.048 165 V CA -0.795 61.500 62.300 -0.008 0.000 0.964 165 V CB 1.256 33.064 31.823 -0.025 0.000 1.004 165 V HN 0.791 nan 8.190 nan 0.000 0.466 166 S N 1.555 117.270 115.700 0.024 0.000 2.525 166 S HA 0.425 4.894 4.470 -0.000 0.000 0.290 166 S C 0.993 175.620 174.600 0.045 0.000 1.152 166 S CA 0.040 58.261 58.200 0.034 0.000 1.072 166 S CB 1.357 64.573 63.200 0.027 0.000 1.027 166 S HN 0.869 nan 8.310 nan 0.000 0.500 167 S N 2.921 118.650 115.700 0.047 0.000 2.411 167 S HA -0.291 4.179 4.470 -0.000 0.000 0.293 167 S C 2.004 176.637 174.600 0.054 0.000 1.146 167 S CA 2.646 60.875 58.200 0.048 0.000 1.337 167 S CB -1.706 61.502 63.200 0.014 0.000 1.258 167 S HN 0.955 nan 8.310 nan 0.000 0.453 168 T N 1.544 116.117 114.554 0.031 0.000 2.607 168 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 168 T C 2.010 176.743 174.700 0.056 0.000 1.049 168 T CA 1.574 63.692 62.100 0.031 0.000 1.162 168 T CB -1.364 67.512 68.868 0.012 0.000 0.863 168 T HN 0.606 nan 8.240 nan 0.000 0.424 169 G N 1.537 110.364 108.800 0.046 0.000 2.513 169 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.219 169 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.219 169 G C 1.890 176.838 174.900 0.079 0.000 1.160 169 G CA 1.280 46.407 45.100 0.044 0.000 0.767 169 G HN 0.664 nan 8.290 nan 0.000 0.571 170 A N 0.476 123.359 122.820 0.106 0.000 1.948 170 A HA -0.000 4.320 4.320 -0.000 0.000 0.220 170 A C 2.333 180.183 177.584 0.443 0.000 1.177 170 A CA 1.553 53.717 52.037 0.212 0.000 0.636 170 A CB -0.371 18.757 19.000 0.213 0.000 0.815 170 A HN 0.412 nan 8.150 nan 0.000 0.449 171 L N -1.969 119.419 121.223 0.275 0.000 2.591 171 L HA 0.181 4.521 4.340 -0.000 0.000 0.228 171 L C 1.603 178.604 176.870 0.218 0.000 1.133 171 L CA 0.529 55.503 54.840 0.223 0.000 0.880 171 L CB -0.011 42.104 42.059 0.093 0.000 1.033 171 L HN 0.401 nan 8.230 nan 0.000 0.450 172 A N -0.172 122.781 122.820 0.221 0.000 2.594 172 A HA 0.415 4.735 4.320 -0.000 0.000 0.292 172 A C 0.452 178.125 177.584 0.147 0.000 1.026 172 A CA -0.478 51.655 52.037 0.160 0.000 0.983 172 A CB 0.106 19.156 19.000 0.083 0.000 1.233 172 A HN 0.108 nan 8.150 nan 0.000 0.519 173 L N 0.193 121.532 121.223 0.193 0.000 2.473 173 L HA 0.154 4.494 4.340 -0.000 0.000 0.265 173 L C 1.509 178.425 176.870 0.077 0.000 1.243 173 L CA 0.545 55.389 54.840 0.006 0.000 0.822 173 L CB 0.574 42.425 42.059 -0.346 0.000 1.101 173 L HN 0.448 nan 8.230 nan 0.000 0.507 174 S N -1.852 113.851 115.700 0.004 0.000 2.819 174 S HA 0.242 4.712 4.470 -0.000 0.000 0.249 174 S C -0.074 174.534 174.600 0.013 0.000 1.030 174 S CA -0.514 57.706 58.200 0.034 0.000 1.052 174 S CB 0.230 63.440 63.200 0.016 0.000 1.017 174 S HN 0.703 nan 8.310 nan 0.000 0.576 175 E N 1.218 121.398 120.200 -0.034 0.000 2.349 175 E HA 0.300 4.650 4.350 -0.000 0.000 0.290 175 E C -1.296 175.234 176.600 -0.116 0.000 0.901 175 E CA -0.593 55.779 56.400 -0.046 0.000 0.800 175 E CB 1.272 30.938 29.700 -0.058 0.000 1.303 175 E HN 0.370 nan 8.360 nan 0.000 0.397 176 I N 6.690 127.250 120.570 -0.017 0.000 2.769 176 I HA 0.040 4.210 4.170 -0.000 0.000 0.285 176 I C -1.609 174.453 176.117 -0.091 0.000 1.173 176 I CA -0.885 60.410 61.300 -0.009 0.000 1.389 176 I CB -0.218 37.853 38.000 0.119 0.000 1.404 176 I HN 0.299 nan 8.210 nan 0.000 0.544 177 P HA 0.095 nan 4.420 nan 0.000 0.274 177 P C -0.038 177.223 177.300 -0.065 0.000 1.237 177 P CA -0.442 62.569 63.100 -0.147 0.000 0.793 177 P CB 1.437 33.003 31.700 -0.223 0.000 0.977 178 K N 0.928 121.304 120.400 -0.041 0.000 2.067 178 K HA 0.058 4.378 4.320 -0.000 0.000 0.203 178 K C 0.844 177.443 176.600 -0.001 0.000 1.048 178 K CA 1.288 57.570 56.287 -0.009 0.000 0.954 178 K CB -0.027 32.469 32.500 -0.007 0.000 0.737 178 K HN 0.443 nan 8.250 nan 0.000 0.444 179 K N 0.876 121.267 120.400 -0.016 0.000 2.450 179 K HA 0.271 4.591 4.320 -0.000 0.000 0.257 179 K C -1.508 175.076 176.600 -0.027 0.000 0.953 179 K CA -0.516 55.766 56.287 -0.009 0.000 0.844 179 K CB 1.056 33.553 32.500 -0.006 0.000 1.103 179 K HN -0.134 nan 8.250 nan 0.000 0.429 180 L N 4.072 125.285 121.223 -0.016 0.000 2.381 180 L HA 0.589 4.928 4.340 -0.000 0.000 0.268 180 L C -1.613 175.256 176.870 -0.001 0.000 0.997 180 L CA -0.658 54.164 54.840 -0.030 0.000 0.818 180 L CB 2.105 44.135 42.059 -0.049 0.000 1.310 180 L HN 0.328 nan 8.230 nan 0.000 0.416 181 V N 4.708 124.616 119.914 -0.009 0.000 2.656 181 V HA 0.581 4.701 4.120 -0.000 0.000 0.307 181 V C -0.770 175.324 176.094 0.000 0.000 1.051 181 V CA -0.731 61.569 62.300 -0.001 0.000 0.893 181 V CB 2.138 33.956 31.823 -0.009 0.000 0.999 181 V HN 0.524 nan 8.190 nan 0.000 0.426 182 V N 5.587 125.502 119.914 0.002 0.000 2.370 182 V HA 0.415 4.535 4.120 -0.000 0.000 0.283 182 V C 0.798 176.882 176.094 -0.017 0.000 1.023 182 V CA -0.103 62.201 62.300 0.007 0.000 0.857 182 V CB 1.358 33.198 31.823 0.028 0.000 0.985 182 V HN 0.768 nan 8.190 nan 0.000 0.443 183 I N 2.893 123.462 120.570 -0.002 0.000 2.185 183 I HA 0.090 4.260 4.170 -0.000 0.000 0.235 183 I C 1.849 177.962 176.117 -0.007 0.000 1.069 183 I CA 1.269 62.567 61.300 -0.004 0.000 1.354 183 I CB -0.129 37.878 38.000 0.013 0.000 1.093 183 I HN 0.802 nan 8.210 nan 0.000 0.411 184 G N 0.293 109.101 108.800 0.013 0.000 2.432 184 G HA2 0.335 4.295 3.960 -0.000 0.000 0.239 184 G HA3 0.335 4.295 3.960 -0.000 0.000 0.239 184 G C -0.221 174.668 174.900 -0.019 0.000 1.291 184 G CA 0.110 45.215 45.100 0.009 0.000 0.863 184 G HN 0.496 nan 8.290 nan 0.000 0.560 185 A N 2.288 125.075 122.820 -0.054 0.000 3.218 185 A HA 0.741 5.061 4.320 -0.000 0.000 0.321 185 A C 0.796 178.334 177.584 -0.075 0.000 1.012 185 A CA 0.229 52.215 52.037 -0.085 0.000 0.948 185 A CB 0.102 19.000 19.000 -0.170 0.000 1.050 185 A HN 1.181 nan 8.150 nan 0.000 0.492 186 G N -0.699 108.044 108.800 -0.095 0.000 3.211 186 G HA2 0.468 4.428 3.960 -0.000 0.000 0.167 186 G HA3 0.468 4.428 3.960 -0.000 0.000 0.167 186 G C 0.736 175.623 174.900 -0.022 0.000 1.212 186 G CA 0.158 45.118 45.100 -0.233 0.000 0.928 186 G HN 0.335 nan 8.290 nan 0.000 0.607 187 Y N 0.294 120.653 120.300 0.099 0.000 1.993 187 Y HA -0.128 4.422 4.550 -0.000 0.000 0.237 187 Y C 2.675 178.644 175.900 0.115 0.000 1.071 187 Y CA 1.495 59.660 58.100 0.107 0.000 1.046 187 Y CB -1.616 36.894 38.460 0.083 0.000 0.949 187 Y HN 0.213 nan 8.280 nan 0.000 0.497 188 I N 0.992 121.965 120.570 0.672 0.000 2.236 188 I HA -0.320 3.850 4.170 -0.000 0.000 0.249 188 I C 2.692 178.965 176.117 0.260 0.000 1.102 188 I CA 1.640 63.125 61.300 0.308 0.000 1.365 188 I CB -1.250 36.856 38.000 0.176 0.000 1.051 188 I HN 0.548 nan 8.210 nan 0.000 0.420 189 G N 1.551 110.516 108.800 0.274 0.000 2.771 189 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.214 189 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.214 189 G C 1.495 176.495 174.900 0.166 0.000 1.331 189 G CA 0.838 46.039 45.100 0.168 0.000 0.812 189 G HN 0.333 nan 8.290 nan 0.000 0.628 190 L N 0.523 121.849 121.223 0.172 0.000 2.230 190 L HA -0.226 4.114 4.340 -0.000 0.000 0.217 190 L C 2.824 179.805 176.870 0.184 0.000 1.090 190 L CA 1.593 56.547 54.840 0.189 0.000 0.771 190 L CB -0.615 41.595 42.059 0.251 0.000 0.892 190 L HN 0.425 nan 8.230 nan 0.000 0.438 191 E N -0.228 120.088 120.200 0.193 0.000 2.006 191 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 191 E C 2.307 178.986 176.600 0.132 0.000 0.993 191 E CA 1.241 57.738 56.400 0.162 0.000 0.808 191 E CB -0.100 29.698 29.700 0.163 0.000 0.764 191 E HN 0.391 nan 8.360 nan 0.000 0.449 192 M N 0.270 119.964 119.600 0.157 0.000 2.108 192 M HA -0.073 4.406 4.480 -0.000 0.000 0.261 192 M C 2.481 178.929 176.300 0.246 0.000 1.066 192 M CA 1.536 56.963 55.300 0.212 0.000 1.107 192 M CB -1.914 30.856 32.600 0.283 0.000 1.356 192 M HN 0.197 nan 8.290 nan 0.000 0.406 193 G N -0.259 108.659 108.800 0.196 0.000 2.547 193 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.221 193 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.221 193 G C 1.893 176.886 174.900 0.155 0.000 1.140 193 G CA 1.614 46.819 45.100 0.174 0.000 0.760 193 G HN 0.506 nan 8.290 nan 0.000 0.583 194 S N -1.007 114.764 115.700 0.119 0.000 2.388 194 S HA 0.065 4.535 4.470 -0.000 0.000 0.223 194 S C 2.473 177.094 174.600 0.036 0.000 1.034 194 S CA 0.549 58.791 58.200 0.070 0.000 0.963 194 S CB -0.142 63.090 63.200 0.054 0.000 0.827 194 S HN 0.175 nan 8.310 nan 0.000 0.481 195 V N 1.024 120.927 119.914 -0.019 0.000 2.227 195 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 195 V C 1.898 177.875 176.094 -0.195 0.000 1.046 195 V CA 2.336 64.514 62.300 -0.203 0.000 1.015 195 V CB -0.887 30.657 31.823 -0.466 0.000 0.648 195 V HN 0.655 nan 8.190 nan 0.000 0.460 196 W N 0.169 121.493 121.300 0.039 0.000 2.335 196 W HA -0.064 4.596 4.660 -0.000 0.000 0.311 196 W C 2.563 179.106 176.519 0.039 0.000 1.213 196 W CA 1.113 58.475 57.345 0.029 0.000 1.274 196 W CB -1.267 28.207 29.460 0.022 0.000 1.148 196 W HN 0.388 nan 8.180 nan 0.000 0.498 197 G N 0.545 109.505 108.800 0.266 0.000 2.507 197 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.221 197 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.221 197 G C 1.508 176.495 174.900 0.146 0.000 1.119 197 G CA 1.225 46.428 45.100 0.172 0.000 0.751 197 G HN 0.250 nan 8.290 nan 0.000 0.574 198 R N -0.584 119.992 120.500 0.127 0.000 2.062 198 R HA 0.149 4.489 4.340 -0.000 0.000 0.226 198 R C 2.410 178.881 176.300 0.285 0.000 1.125 198 R CA 0.540 56.744 56.100 0.174 0.000 0.966 198 R CB -0.348 30.023 30.300 0.118 0.000 0.861 198 R HN 0.188 nan 8.270 nan 0.000 0.433 199 I N -0.226 120.449 120.570 0.175 0.000 2.399 199 I HA -0.193 3.977 4.170 -0.000 0.000 0.254 199 I C 1.578 177.741 176.117 0.077 0.000 1.146 199 I CA 2.066 63.397 61.300 0.051 0.000 1.412 199 I CB -0.648 37.370 38.000 0.029 0.000 1.076 199 I HN 0.579 nan 8.210 nan 0.000 0.432 200 G N -1.578 107.322 108.800 0.166 0.000 3.465 200 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.219 200 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.219 200 G C 0.511 175.486 174.900 0.125 0.000 0.984 200 G CA 0.100 45.284 45.100 0.139 0.000 0.864 200 G HN 0.284 nan 8.290 nan 0.000 0.485 201 S N 0.406 116.195 115.700 0.148 0.000 2.572 201 S HA 0.405 4.875 4.470 -0.000 0.000 0.267 201 S C 0.011 174.669 174.600 0.096 0.000 1.361 201 S CA 0.268 58.534 58.200 0.111 0.000 1.009 201 S CB 1.484 64.761 63.200 0.129 0.000 0.888 201 S HN 0.450 nan 8.310 nan 0.000 0.553 202 E N 1.041 121.280 120.200 0.065 0.000 2.155 202 E HA 0.481 4.831 4.350 -0.000 0.000 0.264 202 E C -0.882 175.751 176.600 0.055 0.000 0.886 202 E CA -0.664 55.772 56.400 0.059 0.000 0.752 202 E CB 0.908 30.634 29.700 0.043 0.000 1.133 202 E HN 0.460 nan 8.360 nan 0.000 0.414 203 V N 1.371 121.327 119.914 0.070 0.000 2.919 203 V HA 0.859 4.979 4.120 -0.000 0.000 0.316 203 V C -0.431 175.704 176.094 0.069 0.000 1.077 203 V CA -0.356 61.985 62.300 0.069 0.000 0.977 203 V CB 1.755 33.637 31.823 0.098 0.000 1.039 203 V HN 0.721 nan 8.190 nan 0.000 0.441 204 T N 0.161 114.746 114.554 0.051 0.000 3.032 204 T HA 0.715 5.065 4.350 -0.000 0.000 0.312 204 T C -0.851 173.846 174.700 -0.005 0.000 1.078 204 T CA -0.563 61.562 62.100 0.042 0.000 1.028 204 T CB 1.135 70.019 68.868 0.027 0.000 1.091 204 T HN 1.318 nan 8.240 nan 0.000 0.457 205 V N 1.740 121.611 119.914 -0.071 0.000 2.483 205 V HA 0.784 4.903 4.120 -0.000 0.000 0.295 205 V C -0.202 175.767 176.094 -0.209 0.000 1.035 205 V CA -0.959 61.236 62.300 -0.176 0.000 0.896 205 V CB 1.624 33.229 31.823 -0.364 0.000 0.986 205 V HN 0.858 nan 8.190 nan 0.000 0.447 206 V N 3.018 122.848 119.914 -0.140 0.000 2.325 206 V HA 0.497 4.617 4.120 -0.000 0.000 0.280 206 V C -0.340 175.704 176.094 -0.084 0.000 1.016 206 V CA -0.267 61.971 62.300 -0.104 0.000 0.818 206 V CB 1.258 33.052 31.823 -0.049 0.000 1.019 206 V HN 1.013 nan 8.190 nan 0.000 0.434 207 E N 2.453 122.591 120.200 -0.105 0.000 2.195 207 E HA 0.423 4.773 4.350 -0.000 0.000 0.271 207 E C 0.105 176.721 176.600 0.027 0.000 0.923 207 E CA -0.667 55.710 56.400 -0.038 0.000 0.790 207 E CB 1.551 31.202 29.700 -0.082 0.000 1.155 207 E HN 0.362 nan 8.360 nan 0.000 0.402 208 F N 3.197 123.114 119.950 -0.054 0.000 2.234 208 F HA 0.329 4.856 4.527 -0.000 0.000 0.296 208 F C 0.778 176.560 175.800 -0.031 0.000 1.089 208 F CA 0.917 58.896 58.000 -0.036 0.000 1.343 208 F CB -0.162 38.822 39.000 -0.026 0.000 1.040 208 F HN 0.520 nan 8.300 nan 0.000 0.498 209 A N 0.039 123.027 122.820 0.280 0.000 2.386 209 A HA 0.262 4.581 4.320 -0.000 0.000 0.246 209 A C 1.622 179.239 177.584 0.056 0.000 1.089 209 A CA 0.342 52.489 52.037 0.183 0.000 0.790 209 A CB -0.205 18.865 19.000 0.117 0.000 1.042 209 A HN 0.505 nan 8.150 nan 0.000 0.497 210 S N 0.030 115.761 115.700 0.051 0.000 2.359 210 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 210 S C 0.628 175.245 174.600 0.029 0.000 1.035 210 S CA 1.424 59.637 58.200 0.022 0.000 1.018 210 S CB -0.320 62.898 63.200 0.029 0.000 0.876 210 S HN 0.737 nan 8.310 nan 0.000 0.448 211 E N 0.526 120.751 120.200 0.042 0.000 2.404 211 E HA 0.561 4.911 4.350 -0.000 0.000 0.264 211 E C -0.407 176.228 176.600 0.058 0.000 0.946 211 E CA -1.000 55.436 56.400 0.060 0.000 0.806 211 E CB 1.747 31.486 29.700 0.066 0.000 1.334 211 E HN 0.479 nan 8.360 nan 0.000 0.429 212 I N -1.988 118.646 120.570 0.106 0.000 2.365 212 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 212 I C 0.023 176.210 176.117 0.117 0.000 1.004 212 I CA -1.041 60.323 61.300 0.106 0.000 1.311 212 I CB 0.951 39.101 38.000 0.251 0.000 1.401 212 I HN 0.135 nan 8.210 nan 0.000 0.491 213 V N 5.733 125.682 119.914 0.058 0.000 4.923 213 V HA -0.157 3.963 4.120 -0.000 0.000 0.378 213 V C -1.140 174.978 176.094 0.040 0.000 0.678 213 V CA 0.394 62.717 62.300 0.039 0.000 1.503 213 V CB -1.425 30.471 31.823 0.121 0.000 1.812 213 V HN 0.928 nan 8.190 nan 0.000 0.469 214 P HA -0.165 nan 4.420 nan 0.000 0.216 214 P C 1.679 178.990 177.300 0.019 0.000 1.153 214 P CA 2.102 65.212 63.100 0.016 0.000 0.844 214 P CB 0.018 31.720 31.700 0.005 0.000 0.787 215 T N -3.555 111.006 114.554 0.013 0.000 2.881 215 T HA -0.070 4.280 4.350 -0.000 0.000 0.270 215 T C 1.189 175.914 174.700 0.041 0.000 1.068 215 T CA 0.180 62.295 62.100 0.025 0.000 1.131 215 T CB -0.946 67.937 68.868 0.025 0.000 0.871 215 T HN -0.002 nan 8.240 nan 0.000 0.479 216 M N 3.135 122.760 119.600 0.040 0.000 2.248 216 M HA 0.050 4.529 4.480 -0.000 0.000 0.345 216 M C 0.125 176.442 176.300 0.028 0.000 1.243 216 M CA -0.110 55.220 55.300 0.049 0.000 1.090 216 M CB 0.421 33.050 32.600 0.047 0.000 1.683 216 M HN 0.219 nan 8.290 nan 0.000 0.450 217 D N 4.250 124.651 120.400 0.001 0.000 2.472 217 D HA -0.001 4.639 4.640 -0.000 0.000 0.248 217 D C 0.759 177.012 176.300 -0.079 0.000 1.174 217 D CA 0.589 54.506 54.000 -0.138 0.000 0.883 217 D CB 0.974 41.465 40.800 -0.515 0.000 1.149 217 D HN 0.799 nan 8.370 nan 0.000 0.488 218 A N 5.361 128.148 122.820 -0.055 0.000 1.879 218 A HA -0.333 3.987 4.320 -0.000 0.000 0.222 218 A C 1.960 179.537 177.584 -0.012 0.000 1.368 218 A CA 2.368 54.394 52.037 -0.018 0.000 0.707 218 A CB -1.002 17.986 19.000 -0.019 0.000 0.846 218 A HN 0.875 nan 8.150 nan 0.000 0.468 219 E N -1.039 119.141 120.200 -0.033 0.000 2.082 219 E HA -0.259 4.091 4.350 -0.000 0.000 0.215 219 E C 1.950 178.552 176.600 0.003 0.000 1.048 219 E CA 2.014 58.403 56.400 -0.018 0.000 0.869 219 E CB -0.255 29.424 29.700 -0.035 0.000 0.773 219 E HN 0.532 nan 8.360 nan 0.000 0.466 220 I N 0.772 121.334 120.570 -0.013 0.000 2.163 220 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 220 I C 2.666 178.837 176.117 0.090 0.000 1.085 220 I CA 1.626 62.943 61.300 0.027 0.000 1.347 220 I CB -1.448 36.553 38.000 0.001 0.000 1.044 220 I HN 0.265 nan 8.210 nan 0.000 0.408 221 R N 1.415 121.969 120.500 0.090 0.000 2.094 221 R HA -0.227 4.113 4.340 -0.000 0.000 0.239 221 R C 2.296 178.687 176.300 0.152 0.000 1.137 221 R CA 1.848 58.052 56.100 0.172 0.000 0.943 221 R CB -0.101 30.274 30.300 0.125 0.000 0.850 221 R HN 0.302 nan 8.270 nan 0.000 0.433 222 K N 0.325 120.773 120.400 0.081 0.000 1.981 222 K HA -0.291 4.029 4.320 -0.000 0.000 0.228 222 K C 2.273 178.900 176.600 0.044 0.000 1.050 222 K CA 2.556 58.871 56.287 0.047 0.000 1.001 222 K CB -0.422 32.095 32.500 0.028 0.000 0.738 222 K HN 0.385 nan 8.250 nan 0.000 0.447 223 Q N -0.459 119.376 119.800 0.058 0.000 2.197 223 Q HA -0.216 4.124 4.340 -0.000 0.000 0.207 223 Q C 2.043 178.102 176.000 0.098 0.000 0.984 223 Q CA 1.555 57.394 55.803 0.060 0.000 0.869 223 Q CB -0.218 28.561 28.738 0.069 0.000 0.906 223 Q HN 0.301 nan 8.270 nan 0.000 0.426 224 F N 1.361 121.297 119.950 -0.024 0.000 2.113 224 F HA -0.200 4.327 4.527 -0.000 0.000 0.297 224 F C 2.386 178.141 175.800 -0.076 0.000 1.103 224 F CA 1.803 59.786 58.000 -0.029 0.000 1.248 224 F CB -0.476 38.522 39.000 -0.002 0.000 0.999 224 F HN 0.018 nan 8.300 nan 0.000 0.475 225 Q N 0.366 120.036 119.800 -0.216 0.000 2.030 225 Q HA -0.295 4.045 4.340 -0.000 0.000 0.204 225 Q C 2.547 178.267 176.000 -0.466 0.000 0.986 225 Q CA 2.121 57.640 55.803 -0.473 0.000 0.843 225 Q CB -0.423 28.152 28.738 -0.271 0.000 0.904 225 Q HN 0.426 nan 8.270 nan 0.000 0.420 226 R N -0.295 120.057 120.500 -0.247 0.000 2.170 226 R HA -0.148 4.191 4.340 -0.000 0.000 0.242 226 R C 2.313 178.507 176.300 -0.178 0.000 1.145 226 R CA 1.581 57.571 56.100 -0.184 0.000 0.984 226 R CB -0.243 30.003 30.300 -0.089 0.000 0.869 226 R HN 0.175 nan 8.270 nan 0.000 0.455 227 S N -0.188 115.405 115.700 -0.178 0.000 2.371 227 S HA 0.036 4.506 4.470 -0.000 0.000 0.221 227 S C 1.842 176.310 174.600 -0.221 0.000 1.036 227 S CA 0.469 58.589 58.200 -0.134 0.000 0.965 227 S CB -0.073 63.108 63.200 -0.031 0.000 0.845 227 S HN 0.354 nan 8.310 nan 0.000 0.475 228 L N 1.305 122.289 121.223 -0.398 0.000 2.079 228 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 228 L C 2.582 179.252 176.870 -0.333 0.000 1.081 228 L CA 1.583 56.177 54.840 -0.410 0.000 0.752 228 L CB -0.588 41.093 42.059 -0.630 0.000 0.896 228 L HN 0.468 nan 8.230 nan 0.000 0.433 229 E N 0.779 120.740 120.200 -0.399 0.000 2.012 229 E HA -0.280 4.070 4.350 -0.000 0.000 0.211 229 E C 1.592 178.096 176.600 -0.160 0.000 1.029 229 E CA 1.637 57.856 56.400 -0.301 0.000 0.867 229 E CB -0.032 29.506 29.700 -0.271 0.000 0.790 229 E HN 0.302 nan 8.360 nan 0.000 0.482 230 K N 0.283 120.609 120.400 -0.124 0.000 2.703 230 K HA -0.189 4.131 4.320 -0.000 0.000 0.198 230 K C 0.711 177.276 176.600 -0.058 0.000 1.017 230 K CA 0.648 56.893 56.287 -0.069 0.000 0.961 230 K CB -0.146 32.323 32.500 -0.052 0.000 0.793 230 K HN 0.261 nan 8.250 nan 0.000 0.489 231 Q N -0.500 119.254 119.800 -0.077 0.000 2.084 231 Q HA 0.129 4.469 4.340 -0.000 0.000 0.230 231 Q C -0.131 175.848 176.000 -0.035 0.000 0.806 231 Q CA -0.239 55.523 55.803 -0.067 0.000 1.083 231 Q CB 1.622 30.296 28.738 -0.108 0.000 1.208 231 Q HN 0.389 nan 8.270 nan 0.000 0.462 232 G N 2.033 110.820 108.800 -0.023 0.000 2.325 232 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.274 232 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.274 232 G C 0.119 175.041 174.900 0.036 0.000 0.921 232 G CA 0.848 45.953 45.100 0.010 0.000 1.340 232 G HN 0.469 nan 8.290 nan 0.000 0.447 233 M N -0.223 119.408 119.600 0.050 0.000 2.296 233 M HA 0.266 4.746 4.480 -0.000 0.000 0.291 233 M C 0.244 176.657 176.300 0.188 0.000 1.013 233 M CA -0.138 55.236 55.300 0.122 0.000 1.089 233 M CB 0.315 33.010 32.600 0.157 0.000 1.677 233 M HN 0.179 nan 8.290 nan 0.000 0.584 234 K N 1.575 122.080 120.400 0.175 0.000 6.478 234 K HA -0.175 4.145 4.320 -0.000 0.000 0.706 234 K C -1.509 175.296 176.600 0.343 0.000 2.136 234 K CA 0.713 57.117 56.287 0.195 0.000 1.616 234 K CB -1.516 31.045 32.500 0.102 0.000 1.834 234 K HN 0.266 nan 8.250 nan 0.000 0.304 235 F N 3.238 123.174 119.950 -0.024 0.000 2.303 235 F HA 0.213 4.740 4.527 -0.000 0.000 0.368 235 F C 1.220 177.008 175.800 -0.019 0.000 1.105 235 F CA -0.669 57.316 58.000 -0.025 0.000 1.153 235 F CB 0.832 39.811 39.000 -0.036 0.000 1.362 235 F HN 0.099 nan 8.300 nan 0.000 0.511 236 K N 5.314 125.702 120.400 -0.019 0.000 2.229 236 K HA 0.346 4.666 4.320 -0.000 0.000 0.247 236 K C -0.041 176.510 176.600 -0.082 0.000 1.117 236 K CA -0.180 56.089 56.287 -0.030 0.000 1.036 236 K CB 0.499 32.980 32.500 -0.032 0.000 1.654 236 K HN 0.529 nan 8.250 nan 0.000 0.405 237 L N 1.548 122.737 121.223 -0.057 0.000 2.479 237 L HA 0.110 4.450 4.340 -0.000 0.000 0.248 237 L C 0.982 177.805 176.870 -0.079 0.000 1.205 237 L CA -0.125 54.672 54.840 -0.072 0.000 0.817 237 L CB 0.241 42.291 42.059 -0.013 0.000 1.162 237 L HN 0.589 nan 8.230 nan 0.000 0.486 238 K N -1.505 118.839 120.400 -0.093 0.000 2.905 238 K HA -0.227 4.093 4.320 -0.000 0.000 0.256 238 K C 0.262 176.719 176.600 -0.240 0.000 1.008 238 K CA 0.886 57.075 56.287 -0.163 0.000 0.752 238 K CB -1.833 30.588 32.500 -0.131 0.000 1.216 238 K HN 0.819 nan 8.250 nan 0.000 0.479 239 T N -0.636 113.816 114.554 -0.170 0.000 2.994 239 T HA 0.449 4.799 4.350 -0.000 0.000 0.322 239 T C 0.339 174.954 174.700 -0.143 0.000 1.199 239 T CA -0.607 61.404 62.100 -0.148 0.000 0.945 239 T CB 1.273 70.094 68.868 -0.078 0.000 1.754 239 T HN 0.257 nan 8.240 nan 0.000 0.571 240 K N -1.090 119.289 120.400 -0.036 0.000 2.556 240 K HA 0.439 4.759 4.320 -0.000 0.000 0.289 240 K C -0.496 176.154 176.600 0.085 0.000 1.040 240 K CA -0.628 55.709 56.287 0.083 0.000 0.894 240 K CB 1.531 34.080 32.500 0.081 0.000 1.547 240 K HN 0.203 nan 8.250 nan 0.000 0.417 241 V N 1.874 121.860 119.914 0.120 0.000 3.515 241 V HA 0.015 4.135 4.120 -0.000 0.000 0.298 241 V C 0.281 176.404 176.094 0.049 0.000 1.206 241 V CA 0.003 62.345 62.300 0.070 0.000 1.253 241 V CB -0.485 31.376 31.823 0.063 0.000 1.035 241 V HN 0.334 nan 8.190 nan 0.000 0.428 242 V N 2.582 122.521 119.914 0.042 0.000 2.506 242 V HA 0.106 4.226 4.120 -0.000 0.000 0.296 242 V C 1.615 177.721 176.094 0.019 0.000 1.004 242 V CA 0.612 62.929 62.300 0.027 0.000 1.150 242 V CB -0.272 31.560 31.823 0.015 0.000 0.911 242 V HN 0.668 nan 8.190 nan 0.000 0.476 243 G N 5.194 114.004 108.800 0.018 0.000 2.228 243 G HA2 0.156 4.116 3.960 -0.000 0.000 0.242 243 G HA3 0.156 4.116 3.960 -0.000 0.000 0.242 243 G C 0.235 175.139 174.900 0.008 0.000 0.987 243 G CA 0.520 45.628 45.100 0.012 0.000 0.893 243 G HN 1.160 nan 8.290 nan 0.000 0.418 244 V N 0.406 120.324 119.914 0.006 0.000 4.263 244 V HA 0.900 5.020 4.120 -0.000 0.000 0.280 244 V C -0.286 175.809 176.094 0.001 0.000 1.327 244 V CA -0.807 61.494 62.300 0.002 0.000 0.863 244 V CB 1.687 33.511 31.823 0.001 0.000 1.289 244 V HN 0.533 nan 8.190 nan 0.000 0.450 245 D N 0.100 120.499 120.400 -0.002 0.000 2.736 245 D HA 0.548 5.188 4.640 -0.000 0.000 0.243 245 D C -0.942 175.355 176.300 -0.005 0.000 1.304 245 D CA -0.016 53.983 54.000 -0.003 0.000 0.934 245 D CB 1.725 42.523 40.800 -0.003 0.000 1.382 245 D HN 0.994 nan 8.370 nan 0.000 0.571 246 T N -1.176 113.376 114.554 -0.004 0.000 2.963 246 T HA 0.591 4.941 4.350 -0.000 0.000 0.343 246 T C 0.235 174.931 174.700 -0.005 0.000 1.146 246 T CA -0.583 61.513 62.100 -0.006 0.000 1.016 246 T CB 0.859 69.724 68.868 -0.005 0.000 1.046 246 T HN 0.174 nan 8.240 nan 0.000 0.496 247 S N 1.171 116.868 115.700 -0.006 0.000 3.784 247 S HA 0.307 4.777 4.470 -0.000 0.000 0.112 247 S C 0.584 175.180 174.600 -0.006 0.000 0.832 247 S CA 0.087 58.283 58.200 -0.006 0.000 1.313 247 S CB -0.753 62.445 63.200 -0.004 0.000 0.938 247 S HN 1.103 nan 8.310 nan 0.000 0.711 248 G N 0.449 109.245 108.800 -0.008 0.000 3.291 248 G HA2 0.406 4.366 3.960 -0.000 0.000 0.173 248 G HA3 0.406 4.366 3.960 -0.000 0.000 0.173 248 G C -1.430 173.463 174.900 -0.010 0.000 1.099 248 G CA -0.260 44.836 45.100 -0.008 0.000 0.794 248 G HN 0.226 nan 8.290 nan 0.000 0.651 249 D N 1.516 121.910 120.400 -0.011 0.000 2.545 249 D HA 0.408 5.048 4.640 -0.000 0.000 0.227 249 D C 1.218 177.507 176.300 -0.018 0.000 1.150 249 D CA 1.351 55.343 54.000 -0.013 0.000 1.046 249 D CB 0.176 40.968 40.800 -0.012 0.000 1.098 249 D HN 0.841 nan 8.370 nan 0.000 0.502 250 G N 0.787 109.575 108.800 -0.020 0.000 3.675 250 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.275 250 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.275 250 G C -0.167 174.719 174.900 -0.023 0.000 1.648 250 G CA -0.002 45.082 45.100 -0.026 0.000 1.093 250 G HN 0.541 nan 8.290 nan 0.000 0.617 251 V N 0.918 120.818 119.914 -0.022 0.000 2.881 251 V HA 0.449 4.569 4.120 -0.000 0.000 0.275 251 V C -0.773 175.312 176.094 -0.016 0.000 1.518 251 V CA -0.766 61.524 62.300 -0.018 0.000 0.936 251 V CB 1.732 33.544 31.823 -0.019 0.000 1.165 251 V HN 0.755 nan 8.190 nan 0.000 0.447 252 K N 4.412 124.805 120.400 -0.011 0.000 2.164 252 K HA 0.750 5.070 4.320 -0.000 0.000 0.258 252 K C -0.782 175.813 176.600 -0.007 0.000 0.951 252 K CA -0.652 55.630 56.287 -0.009 0.000 0.844 252 K CB 2.187 34.682 32.500 -0.007 0.000 1.099 252 K HN 0.462 nan 8.250 nan 0.000 0.435 253 L N 1.041 122.260 121.223 -0.007 0.000 2.439 253 L HA 0.376 4.716 4.340 -0.000 0.000 0.259 253 L C 0.098 176.966 176.870 -0.004 0.000 1.129 253 L CA -0.268 54.569 54.840 -0.005 0.000 0.803 253 L CB 1.346 43.402 42.059 -0.006 0.000 1.161 253 L HN 0.601 nan 8.230 nan 0.000 0.462 254 T N 1.262 115.815 114.554 -0.002 0.000 3.187 254 T HA 0.473 4.823 4.350 -0.000 0.000 0.328 254 T C -0.918 173.782 174.700 -0.001 0.000 0.951 254 T CA -0.307 61.792 62.100 -0.002 0.000 1.049 254 T CB 1.257 70.125 68.868 0.000 0.000 1.015 254 T HN 0.197 nan 8.240 nan 0.000 0.461 255 V N 2.871 122.782 119.914 -0.005 0.000 2.760 255 V HA 0.565 4.685 4.120 -0.000 0.000 0.309 255 V C -0.440 175.644 176.094 -0.016 0.000 1.077 255 V CA -0.905 61.391 62.300 -0.007 0.000 0.910 255 V CB 2.315 34.133 31.823 -0.009 0.000 1.008 255 V HN 0.806 nan 8.190 nan 0.000 0.424 256 E N 6.214 126.404 120.200 -0.017 0.000 2.171 256 E HA 0.510 4.860 4.350 -0.000 0.000 0.271 256 E C -2.565 174.003 176.600 -0.054 0.000 0.916 256 E CA -2.267 54.116 56.400 -0.028 0.000 0.774 256 E CB 2.490 32.181 29.700 -0.016 0.000 1.128 256 E HN 0.449 nan 8.360 nan 0.000 0.403 257 P HA -0.112 nan 4.420 nan 0.000 0.267 257 P C 0.622 177.810 177.300 -0.187 0.000 1.201 257 P CA 0.233 63.248 63.100 -0.142 0.000 0.775 257 P CB 0.828 32.459 31.700 -0.115 0.000 0.854 258 S N 1.836 117.312 115.700 -0.373 0.000 2.380 258 S HA -0.236 4.234 4.470 -0.000 0.000 0.229 258 S C 1.777 176.270 174.600 -0.178 0.000 1.043 258 S CA 1.399 59.305 58.200 -0.490 0.000 1.038 258 S CB -1.297 61.238 63.200 -1.109 0.000 0.872 258 S HN 0.634 nan 8.310 nan 0.000 0.456 259 A N 2.742 125.461 122.820 -0.169 0.000 1.889 259 A HA 0.545 4.865 4.320 -0.000 0.000 0.209 259 A C 1.383 178.931 177.584 -0.061 0.000 1.315 259 A CA 0.841 52.823 52.037 -0.093 0.000 0.611 259 A CB -1.366 17.586 19.000 -0.080 0.000 0.950 259 A HN 0.732 nan 8.150 nan 0.000 0.477 260 G N -2.326 106.441 108.800 -0.054 0.000 2.667 260 G HA2 0.489 4.449 3.960 -0.000 0.000 0.310 260 G HA3 0.489 4.449 3.960 -0.000 0.000 0.310 260 G C 0.219 175.100 174.900 -0.032 0.000 1.259 260 G CA -0.203 44.876 45.100 -0.035 0.000 1.019 260 G HN 0.912 nan 8.290 nan 0.000 0.496 261 G N -1.189 107.599 108.800 -0.020 0.000 2.398 261 G HA2 0.488 4.448 3.960 -0.000 0.000 0.246 261 G HA3 0.488 4.448 3.960 -0.000 0.000 0.246 261 G C -0.016 174.874 174.900 -0.016 0.000 1.289 261 G CA 1.016 46.107 45.100 -0.015 0.000 0.869 261 G HN 1.011 nan 8.290 nan 0.000 0.543 262 E N 0.340 120.531 120.200 -0.014 0.000 4.311 262 E HA 0.014 4.363 4.350 -0.000 0.000 0.424 262 E C -1.114 175.478 176.600 -0.014 0.000 1.853 262 E CA -0.539 55.852 56.400 -0.014 0.000 2.235 262 E CB -0.522 29.167 29.700 -0.019 0.000 1.213 262 E HN 0.633 nan 8.360 nan 0.000 0.462 263 Q N 1.481 121.272 119.800 -0.014 0.000 4.109 263 Q HA 0.079 4.419 4.340 -0.000 0.000 0.112 263 Q C -1.339 174.654 176.000 -0.011 0.000 0.839 263 Q CA 0.532 56.327 55.803 -0.013 0.000 1.022 263 Q CB -0.447 28.286 28.738 -0.009 0.000 1.438 263 Q HN 0.629 nan 8.270 nan 0.000 0.544 264 T N 0.796 115.342 114.554 -0.013 0.000 2.560 264 T HA 0.212 4.562 4.350 -0.000 0.000 0.354 264 T C 0.116 174.811 174.700 -0.008 0.000 1.051 264 T CA 0.241 62.336 62.100 -0.010 0.000 1.032 264 T CB 0.327 69.188 68.868 -0.011 0.000 1.057 264 T HN 0.368 nan 8.240 nan 0.000 0.529 265 I N 0.512 121.078 120.570 -0.006 0.000 2.560 265 I HA 0.356 4.526 4.170 -0.000 0.000 0.283 265 I C -0.664 175.450 176.117 -0.004 0.000 1.115 265 I CA -0.543 60.754 61.300 -0.005 0.000 1.066 265 I CB 0.943 38.941 38.000 -0.004 0.000 1.221 265 I HN 0.459 nan 8.210 nan 0.000 0.450 266 I N 5.665 126.232 120.570 -0.005 0.000 2.474 266 I HA 0.290 4.460 4.170 -0.000 0.000 0.287 266 I C 0.399 176.513 176.117 -0.004 0.000 1.048 266 I CA -0.424 60.873 61.300 -0.005 0.000 1.383 266 I CB 0.393 38.389 38.000 -0.006 0.000 1.412 266 I HN 0.376 nan 8.210 nan 0.000 0.531 267 E N 4.848 125.046 120.200 -0.003 0.000 2.214 267 E HA 0.807 5.157 4.350 -0.000 0.000 0.274 267 E C -0.795 175.802 176.600 -0.006 0.000 0.977 267 E CA -0.835 55.562 56.400 -0.005 0.000 0.827 267 E CB 2.345 32.043 29.700 -0.003 0.000 1.130 267 E HN 0.742 nan 8.360 nan 0.000 0.394 268 A N 2.146 124.960 122.820 -0.011 0.000 2.580 268 A HA 0.245 4.565 4.320 -0.000 0.000 0.301 268 A C -0.491 177.077 177.584 -0.026 0.000 1.054 268 A CA -0.657 51.370 52.037 -0.017 0.000 0.751 268 A CB 0.735 19.724 19.000 -0.017 0.000 1.275 268 A HN 0.478 nan 8.150 nan 0.000 0.403 269 D N 0.019 120.398 120.400 -0.034 0.000 2.078 269 D HA 0.153 4.793 4.640 -0.000 0.000 0.193 269 D C 0.647 176.911 176.300 -0.060 0.000 0.990 269 D CA 2.385 56.356 54.000 -0.047 0.000 0.827 269 D CB 0.133 40.898 40.800 -0.058 0.000 0.975 269 D HN 0.392 nan 8.370 nan 0.000 0.451 270 V N -0.452 119.416 119.914 -0.076 0.000 3.078 270 V HA 0.417 4.537 4.120 -0.000 0.000 0.311 270 V C -0.937 175.116 176.094 -0.068 0.000 1.138 270 V CA -0.952 61.298 62.300 -0.083 0.000 1.007 270 V CB 2.737 34.484 31.823 -0.127 0.000 1.045 270 V HN -0.179 nan 8.190 nan 0.000 0.432 271 V N 3.543 123.425 119.914 -0.053 0.000 2.448 271 V HA 0.508 4.628 4.120 -0.000 0.000 0.295 271 V C -0.558 175.522 176.094 -0.023 0.000 1.025 271 V CA -0.686 61.595 62.300 -0.031 0.000 0.859 271 V CB 1.515 33.327 31.823 -0.018 0.000 0.988 271 V HN 0.623 nan 8.190 nan 0.000 0.431 272 L N 6.017 127.236 121.223 -0.007 0.000 2.265 272 L HA 0.529 4.869 4.340 -0.000 0.000 0.288 272 L C -0.097 176.789 176.870 0.027 0.000 1.058 272 L CA 0.192 55.042 54.840 0.017 0.000 0.809 272 L CB 1.462 43.551 42.059 0.050 0.000 1.179 272 L HN 0.475 nan 8.230 nan 0.000 0.429 273 V N 5.124 125.057 119.914 0.031 0.000 2.284 273 V HA 0.176 4.296 4.120 -0.000 0.000 0.260 273 V C 0.918 177.045 176.094 0.054 0.000 1.084 273 V CA 0.087 62.408 62.300 0.035 0.000 0.894 273 V CB 0.463 32.304 31.823 0.029 0.000 1.119 273 V HN 0.927 nan 8.190 nan 0.000 0.484 274 S N 4.491 120.229 115.700 0.063 0.000 2.596 274 S HA 0.484 4.954 4.470 -0.000 0.000 0.248 274 S C 0.888 175.543 174.600 0.092 0.000 1.162 274 S CA 0.084 58.342 58.200 0.096 0.000 1.185 274 S CB -0.230 63.037 63.200 0.112 0.000 0.833 274 S HN 0.839 nan 8.310 nan 0.000 0.472 275 A N 0.958 123.819 122.820 0.070 0.000 2.262 275 A HA 0.701 5.020 4.320 -0.000 0.000 0.275 275 A C 1.162 178.803 177.584 0.095 0.000 1.402 275 A CA 0.051 52.121 52.037 0.054 0.000 0.817 275 A CB -1.016 18.005 19.000 0.035 0.000 1.271 275 A HN 0.667 nan 8.150 nan 0.000 0.520 276 G N -1.565 107.283 108.800 0.079 0.000 2.485 276 G HA2 0.507 4.467 3.960 -0.000 0.000 0.260 276 G HA3 0.507 4.467 3.960 -0.000 0.000 0.260 276 G C -0.084 174.885 174.900 0.116 0.000 1.459 276 G CA -0.551 44.625 45.100 0.127 0.000 1.060 276 G HN 0.736 nan 8.290 nan 0.000 0.546 277 R N -1.306 119.258 120.500 0.107 0.000 2.698 277 R HA 0.526 4.866 4.340 -0.000 0.000 0.275 277 R C -0.742 175.599 176.300 0.069 0.000 1.001 277 R CA -0.561 55.580 56.100 0.069 0.000 0.896 277 R CB 2.299 32.616 30.300 0.029 0.000 1.218 277 R HN 0.748 nan 8.270 nan 0.000 0.462 278 T N -0.932 113.668 114.554 0.078 0.000 2.942 278 T HA 0.583 4.933 4.350 -0.000 0.000 0.289 278 T C -2.511 172.259 174.700 0.117 0.000 1.044 278 T CA -2.233 59.919 62.100 0.087 0.000 1.023 278 T CB 2.014 70.936 68.868 0.090 0.000 1.123 278 T HN 0.241 nan 8.240 nan 0.000 0.512 279 P HA 0.235 nan 4.420 nan 0.000 0.272 279 P C -1.159 176.293 177.300 0.253 0.000 1.254 279 P CA -0.373 62.813 63.100 0.143 0.000 0.795 279 P CB 0.319 32.081 31.700 0.104 0.000 1.022 280 F N 0.381 120.352 119.950 0.036 0.000 2.434 280 F HA 0.302 4.829 4.527 -0.000 0.000 0.355 280 F C 0.562 176.400 175.800 0.064 0.000 1.115 280 F CA -0.106 57.921 58.000 0.045 0.000 1.010 280 F CB 0.820 39.840 39.000 0.032 0.000 1.234 280 F HN 0.154 nan 8.300 nan 0.000 0.439 281 T N -0.392 114.118 114.554 -0.074 0.000 3.058 281 T HA 0.115 4.465 4.350 -0.000 0.000 0.278 281 T C 0.763 175.407 174.700 -0.093 0.000 0.974 281 T CA -0.077 62.007 62.100 -0.027 0.000 0.893 281 T CB 0.137 69.010 68.868 0.008 0.000 1.138 281 T HN 0.398 nan 8.240 nan 0.000 0.529 282 S N 0.611 116.147 115.700 -0.274 0.000 2.596 282 S HA 0.425 4.895 4.470 -0.000 0.000 0.260 282 S C 1.947 176.504 174.600 -0.071 0.000 1.336 282 S CA 0.847 58.918 58.200 -0.215 0.000 0.993 282 S CB -0.100 62.899 63.200 -0.335 0.000 0.923 282 S HN 0.936 nan 8.310 nan 0.000 0.567 283 G N 0.808 109.584 108.800 -0.040 0.000 2.366 283 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.263 283 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.263 283 G C 0.112 175.058 174.900 0.077 0.000 0.986 283 G CA 0.909 45.987 45.100 -0.037 0.000 0.632 283 G HN 0.877 nan 8.290 nan 0.000 0.555 284 L N 1.605 122.904 121.223 0.128 0.000 2.331 284 L HA 0.438 4.778 4.340 -0.000 0.000 0.278 284 L C 0.359 177.318 176.870 0.149 0.000 1.106 284 L CA -0.396 54.560 54.840 0.194 0.000 0.824 284 L CB 0.477 42.661 42.059 0.209 0.000 1.142 284 L HN 0.264 nan 8.230 nan 0.000 0.443 285 N N 6.171 124.995 118.700 0.206 0.000 2.448 285 N HA 0.137 4.877 4.740 -0.000 0.000 0.250 285 N C 0.141 175.703 175.510 0.088 0.000 1.136 285 N CA -0.205 52.928 53.050 0.138 0.000 0.953 285 N CB 0.436 39.016 38.487 0.155 0.000 1.251 285 N HN 0.617 nan 8.380 nan 0.000 0.502 286 L N 1.134 122.357 121.223 0.001 0.000 2.672 286 L HA 0.021 4.361 4.340 -0.000 0.000 0.236 286 L C 1.556 178.370 176.870 -0.093 0.000 1.186 286 L CA -0.065 54.714 54.840 -0.102 0.000 0.977 286 L CB -0.561 41.452 42.059 -0.077 0.000 1.203 286 L HN 0.600 nan 8.230 nan 0.000 0.448 287 D N 1.507 121.883 120.400 -0.041 0.000 1.319 287 D HA -0.209 4.431 4.640 -0.000 0.000 0.277 287 D C 1.450 177.724 176.300 -0.043 0.000 1.308 287 D CA 0.952 54.938 54.000 -0.024 0.000 1.078 287 D CB 0.348 41.157 40.800 0.015 0.000 2.027 287 D HN 0.107 nan 8.370 nan 0.000 0.622 288 K N -0.304 120.084 120.400 -0.019 0.000 2.259 288 K HA -0.213 4.106 4.320 -0.000 0.000 0.206 288 K C 2.066 178.636 176.600 -0.050 0.000 1.044 288 K CA 1.825 58.099 56.287 -0.022 0.000 0.931 288 K CB -0.507 31.995 32.500 0.004 0.000 0.726 288 K HN 0.493 nan 8.250 nan 0.000 0.467 289 I N -3.086 117.425 120.570 -0.098 0.000 2.130 289 I HA 0.008 4.178 4.170 -0.000 0.000 0.232 289 I C 1.497 177.535 176.117 -0.131 0.000 1.064 289 I CA 1.325 62.535 61.300 -0.149 0.000 1.338 289 I CB -0.597 37.208 38.000 -0.324 0.000 1.084 289 I HN 0.221 nan 8.210 nan 0.000 0.404 290 G N 1.073 109.784 108.800 -0.148 0.000 2.155 290 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.135 290 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.135 290 G C 0.075 174.910 174.900 -0.109 0.000 1.023 290 G CA -0.117 44.919 45.100 -0.106 0.000 0.688 290 G HN 0.329 nan 8.290 nan 0.000 0.499 291 V N 0.505 120.330 119.914 -0.149 0.000 2.832 291 V HA 0.079 4.199 4.120 -0.000 0.000 0.299 291 V C 0.984 177.036 176.094 -0.070 0.000 1.201 291 V CA 1.437 63.666 62.300 -0.118 0.000 1.325 291 V CB 1.196 32.944 31.823 -0.126 0.000 0.871 291 V HN 0.550 nan 8.190 nan 0.000 0.509 292 E N 3.589 123.758 120.200 -0.052 0.000 2.092 292 E HA 0.393 4.743 4.350 -0.000 0.000 0.271 292 E C 0.232 176.821 176.600 -0.019 0.000 0.919 292 E CA -0.494 55.886 56.400 -0.035 0.000 0.760 292 E CB 1.154 30.832 29.700 -0.035 0.000 1.106 292 E HN 0.924 nan 8.360 nan 0.000 0.408 293 T N 1.279 115.825 114.554 -0.013 0.000 2.867 293 T HA 0.351 4.701 4.350 -0.000 0.000 0.286 293 T C 0.154 174.854 174.700 -0.000 0.000 1.022 293 T CA -0.676 61.423 62.100 -0.001 0.000 0.933 293 T CB 1.152 70.022 68.868 0.003 0.000 1.280 293 T HN 0.323 nan 8.240 nan 0.000 0.566 294 D N -0.740 119.664 120.400 0.006 0.000 2.650 294 D HA 0.348 4.987 4.640 -0.000 0.000 0.255 294 D C 0.895 177.198 176.300 0.005 0.000 1.135 294 D CA -0.793 53.210 54.000 0.006 0.000 1.099 294 D CB 1.399 42.206 40.800 0.011 0.000 1.273 294 D HN 0.564 nan 8.370 nan 0.000 0.628 295 K N -0.122 120.280 120.400 0.004 0.000 2.504 295 K HA 0.092 4.411 4.320 -0.000 0.000 0.195 295 K C 1.314 177.917 176.600 0.005 0.000 1.036 295 K CA 0.643 56.931 56.287 0.003 0.000 0.984 295 K CB 0.222 32.722 32.500 0.001 0.000 0.788 295 K HN 0.149 nan 8.250 nan 0.000 0.488 296 L N -0.998 120.232 121.223 0.010 0.000 2.766 296 L HA 0.211 4.551 4.340 -0.000 0.000 0.242 296 L C 0.944 177.827 176.870 0.022 0.000 1.136 296 L CA 0.064 54.913 54.840 0.015 0.000 0.933 296 L CB 0.778 42.847 42.059 0.017 0.000 1.241 296 L HN 0.374 nan 8.230 nan 0.000 0.522 297 G N 0.359 109.171 108.800 0.020 0.000 2.176 297 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.232 297 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.232 297 G C 0.677 175.597 174.900 0.035 0.000 0.986 297 G CA -0.172 44.943 45.100 0.025 0.000 0.643 297 G HN 0.241 nan 8.290 nan 0.000 0.522 298 R N -0.259 120.263 120.500 0.037 0.000 3.074 298 R HA 0.669 5.009 4.340 -0.000 0.000 0.193 298 R C 0.508 176.834 176.300 0.044 0.000 0.992 298 R CA 0.289 56.418 56.100 0.047 0.000 1.177 298 R CB 0.109 30.438 30.300 0.048 0.000 0.860 298 R HN 0.330 nan 8.270 nan 0.000 0.490 299 I N 1.407 122.009 120.570 0.052 0.000 2.531 299 I HA 0.197 4.367 4.170 -0.000 0.000 0.283 299 I C -0.275 175.868 176.117 0.043 0.000 1.083 299 I CA -0.640 60.687 61.300 0.046 0.000 1.071 299 I CB 1.773 39.813 38.000 0.066 0.000 1.210 299 I HN 0.386 nan 8.210 nan 0.000 0.450 300 L N 6.842 128.077 121.223 0.020 0.000 2.506 300 L HA 0.415 4.755 4.340 -0.000 0.000 0.281 300 L C -0.664 176.211 176.870 0.007 0.000 1.228 300 L CA 0.528 55.373 54.840 0.009 0.000 0.850 300 L CB 1.091 43.145 42.059 -0.007 0.000 1.110 300 L HN 0.536 nan 8.230 nan 0.000 0.496 301 V N 4.058 123.969 119.914 -0.004 0.000 3.232 301 V HA 0.461 4.581 4.120 -0.000 0.000 0.303 301 V C -1.066 174.988 176.094 -0.067 0.000 1.311 301 V CA -0.634 61.657 62.300 -0.015 0.000 1.061 301 V CB 2.455 34.303 31.823 0.042 0.000 1.085 301 V HN 1.086 nan 8.190 nan 0.000 0.447 302 N N 1.181 119.834 118.700 -0.079 0.000 2.671 302 N HA 0.387 5.127 4.740 -0.000 0.000 0.303 302 N C 0.618 176.032 175.510 -0.159 0.000 1.277 302 N CA -0.008 52.980 53.050 -0.104 0.000 0.933 302 N CB 0.522 38.963 38.487 -0.077 0.000 1.190 302 N HN 0.675 nan 8.380 nan 0.000 0.600 303 E N -0.262 119.860 120.200 -0.129 0.000 2.114 303 E HA -0.177 4.173 4.350 -0.000 0.000 0.199 303 E C 0.719 177.333 176.600 0.023 0.000 1.008 303 E CA 1.243 57.578 56.400 -0.108 0.000 0.810 303 E CB -0.103 29.547 29.700 -0.084 0.000 0.739 303 E HN 0.443 nan 8.360 nan 0.000 0.456 304 R N -0.117 120.396 120.500 0.021 0.000 2.449 304 R HA 0.077 4.416 4.340 -0.000 0.000 0.262 304 R C -0.400 176.233 176.300 0.554 0.000 1.006 304 R CA -0.210 56.013 56.100 0.205 0.000 1.104 304 R CB -0.197 30.049 30.300 -0.090 0.000 1.206 304 R HN 0.156 nan 8.270 nan 0.000 0.538 305 F N -0.261 119.838 119.950 0.248 0.000 3.090 305 F HA -0.303 4.224 4.527 -0.000 0.000 0.282 305 F C 0.492 176.424 175.800 0.221 0.000 0.923 305 F CA 0.771 58.920 58.000 0.248 0.000 0.977 305 F CB -1.669 37.510 39.000 0.299 0.000 0.954 305 F HN 0.012 nan 8.300 nan 0.000 0.695 306 S N -0.628 115.135 115.700 0.106 0.000 2.593 306 S HA 0.714 5.184 4.470 -0.000 0.000 0.297 306 S C 0.759 175.254 174.600 -0.175 0.000 1.112 306 S CA 0.046 58.059 58.200 -0.312 0.000 1.043 306 S CB 1.346 64.277 63.200 -0.449 0.000 1.054 306 S HN 0.342 nan 8.310 nan 0.000 0.516 307 T N 1.891 116.316 114.554 -0.214 0.000 5.079 307 T HA 0.206 4.556 4.350 -0.000 0.000 0.289 307 T C 0.976 175.612 174.700 -0.107 0.000 0.923 307 T CA 0.629 62.660 62.100 -0.115 0.000 1.458 307 T CB -0.542 68.266 68.868 -0.100 0.000 1.841 307 T HN 0.714 nan 8.240 nan 0.000 0.357 308 N N -0.411 118.231 118.700 -0.097 0.000 2.210 308 N HA 0.164 4.904 4.740 -0.000 0.000 0.203 308 N C -0.413 175.046 175.510 -0.086 0.000 1.175 308 N CA -0.111 52.890 53.050 -0.080 0.000 0.894 308 N CB 0.184 38.631 38.487 -0.067 0.000 1.041 308 N HN 0.405 nan 8.380 nan 0.000 0.506 309 V N 1.470 121.321 119.914 -0.105 0.000 2.334 309 V HA 0.307 4.426 4.120 -0.000 0.000 0.281 309 V C 0.518 176.557 176.094 -0.093 0.000 1.016 309 V CA -1.065 61.179 62.300 -0.093 0.000 0.832 309 V CB 1.018 32.775 31.823 -0.110 0.000 0.999 309 V HN 0.235 nan 8.190 nan 0.000 0.439 310 S N 4.117 119.779 115.700 -0.063 0.000 2.554 310 S HA 0.306 4.775 4.470 -0.000 0.000 0.290 310 S C 1.576 176.182 174.600 0.009 0.000 1.309 310 S CA 1.228 59.404 58.200 -0.042 0.000 1.047 310 S CB 0.255 63.456 63.200 0.001 0.000 0.828 310 S HN 2.081 nan 8.310 nan 0.000 0.509 311 G N 1.958 110.810 108.800 0.087 0.000 2.245 311 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.264 311 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.264 311 G C 0.064 175.167 174.900 0.338 0.000 0.985 311 G CA 0.349 45.612 45.100 0.272 0.000 0.625 311 G HN 1.357 nan 8.290 nan 0.000 0.536 312 V N 0.900 120.881 119.914 0.112 0.000 2.357 312 V HA 0.696 4.816 4.120 -0.000 0.000 0.284 312 V C -0.362 175.749 176.094 0.029 0.000 1.018 312 V CA -1.173 61.242 62.300 0.192 0.000 0.841 312 V CB 0.842 32.730 31.823 0.109 0.000 0.991 312 V HN 0.234 nan 8.190 nan 0.000 0.437 313 Y N 2.311 122.715 120.300 0.173 0.000 2.446 313 Y HA 0.833 5.382 4.550 -0.000 0.000 0.338 313 Y C 0.327 176.322 175.900 0.158 0.000 1.055 313 Y CA -0.871 57.323 58.100 0.158 0.000 1.101 313 Y CB 2.260 40.797 38.460 0.128 0.000 1.221 313 Y HN 0.746 nan 8.280 nan 0.000 0.460 314 A N 3.835 126.846 122.820 0.318 0.000 2.408 314 A HA 0.863 5.183 4.320 -0.000 0.000 0.295 314 A C -1.177 176.577 177.584 0.283 0.000 1.040 314 A CA -0.624 51.562 52.037 0.248 0.000 0.707 314 A CB 0.744 19.864 19.000 0.200 0.000 1.235 314 A HN 0.761 nan 8.150 nan 0.000 0.418 315 I N -0.505 120.166 120.570 0.167 0.000 2.894 315 I HA 0.940 5.110 4.170 -0.000 0.000 0.302 315 I C 0.352 176.508 176.117 0.065 0.000 1.188 315 I CA -0.208 61.162 61.300 0.116 0.000 1.014 315 I CB 2.119 40.066 38.000 -0.088 0.000 1.242 315 I HN 1.823 nan 8.210 nan 0.000 0.430 316 G N 3.955 112.791 108.800 0.059 0.000 2.464 316 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 316 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 316 G C -0.232 174.663 174.900 -0.009 0.000 1.186 316 G CA 0.351 45.446 45.100 -0.008 0.000 1.010 316 G HN 0.731 nan 8.290 nan 0.000 0.585 317 D N 0.712 121.102 120.400 -0.017 0.000 2.352 317 D HA 0.195 4.835 4.640 -0.000 0.000 0.232 317 D C 2.231 178.554 176.300 0.038 0.000 1.055 317 D CA 1.120 55.114 54.000 -0.010 0.000 0.891 317 D CB 0.090 40.874 40.800 -0.026 0.000 0.897 317 D HN 0.544 nan 8.370 nan 0.000 0.529 318 V N -0.211 119.743 119.914 0.067 0.000 3.621 318 V HA 0.207 4.327 4.120 -0.000 0.000 0.285 318 V C 1.044 177.196 176.094 0.096 0.000 1.346 318 V CA -0.139 62.218 62.300 0.095 0.000 1.104 318 V CB -0.806 31.089 31.823 0.119 0.000 0.913 318 V HN 0.103 nan 8.190 nan 0.000 0.432 319 I N -3.168 117.460 120.570 0.097 0.000 3.067 319 I HA 0.729 4.899 4.170 -0.000 0.000 0.312 319 I C -2.956 173.214 176.117 0.088 0.000 1.073 319 I CA -2.872 58.495 61.300 0.112 0.000 1.016 319 I CB 2.010 40.116 38.000 0.177 0.000 1.227 319 I HN -0.158 nan 8.210 nan 0.000 0.456 320 P HA 0.324 nan 4.420 nan 0.000 0.267 320 P C -0.167 177.194 177.300 0.102 0.000 1.201 320 P CA 0.841 63.995 63.100 0.089 0.000 0.775 320 P CB 0.326 32.081 31.700 0.092 0.000 0.854 321 G N 1.887 110.718 108.800 0.051 0.000 2.459 321 G HA2 0.024 3.984 3.960 -0.000 0.000 0.685 321 G HA3 0.024 3.984 3.960 -0.000 0.000 0.685 321 G C -3.127 171.683 174.900 -0.150 0.000 1.303 321 G CA -1.029 44.037 45.100 -0.057 0.000 0.907 321 G HN 0.502 nan 8.290 nan 0.000 0.632 322 P HA 0.134 nan 4.420 nan 0.000 0.264 322 P C 0.235 177.430 177.300 -0.175 0.000 1.183 322 P CA 0.298 63.317 63.100 -0.135 0.000 0.763 322 P CB 0.337 31.960 31.700 -0.129 0.000 0.807 323 M N 3.991 123.532 119.600 -0.099 0.000 3.396 323 M HA 0.255 4.735 4.480 -0.000 0.000 0.255 323 M C -0.138 176.071 176.300 -0.152 0.000 1.398 323 M CA 0.105 55.337 55.300 -0.114 0.000 1.554 323 M CB -0.357 32.206 32.600 -0.062 0.000 1.070 323 M HN 0.239 nan 8.290 nan 0.000 0.587 324 L N -0.209 120.877 121.223 -0.228 0.000 2.354 324 L HA 0.592 4.932 4.340 -0.000 0.000 0.269 324 L C 1.246 177.931 176.870 -0.308 0.000 1.005 324 L CA -0.532 54.129 54.840 -0.299 0.000 0.819 324 L CB 1.918 43.671 42.059 -0.510 0.000 1.311 324 L HN 0.541 nan 8.230 nan 0.000 0.423 325 A N 1.206 123.914 122.820 -0.186 0.000 1.892 325 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 325 A C 1.935 179.483 177.584 -0.060 0.000 1.188 325 A CA 2.058 54.050 52.037 -0.075 0.000 0.631 325 A CB -0.872 18.147 19.000 0.031 0.000 0.822 325 A HN 0.932 nan 8.150 nan 0.000 0.447 326 H N -1.487 117.564 119.070 -0.031 0.000 2.495 326 H HA 0.043 4.599 4.556 -0.000 0.000 0.287 326 H C 1.681 176.989 175.328 -0.034 0.000 1.033 326 H CA 1.266 57.297 56.048 -0.027 0.000 1.307 326 H CB -0.299 29.466 29.762 0.006 0.000 1.401 326 H HN 0.435 nan 8.280 nan 0.000 0.555 327 K N 1.885 122.113 120.400 -0.286 0.000 2.062 327 K HA 0.022 4.342 4.320 -0.000 0.000 0.205 327 K C 2.222 178.740 176.600 -0.137 0.000 1.051 327 K CA 1.051 57.215 56.287 -0.205 0.000 0.941 327 K CB -0.238 32.042 32.500 -0.365 0.000 0.719 327 K HN 0.268 nan 8.250 nan 0.000 0.440 328 A N 1.866 124.595 122.820 -0.152 0.000 1.841 328 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 328 A C 2.003 179.525 177.584 -0.103 0.000 1.199 328 A CA 2.012 53.982 52.037 -0.111 0.000 0.621 328 A CB -0.798 18.139 19.000 -0.104 0.000 0.835 328 A HN 0.527 nan 8.150 nan 0.000 0.445 329 E N -0.715 119.425 120.200 -0.100 0.000 2.136 329 E HA -0.300 4.050 4.350 -0.000 0.000 0.202 329 E C 2.069 178.610 176.600 -0.098 0.000 1.019 329 E CA 1.624 57.950 56.400 -0.123 0.000 0.819 329 E CB -0.232 29.411 29.700 -0.094 0.000 0.739 329 E HN 0.774 nan 8.360 nan 0.000 0.458 330 E N 0.442 120.622 120.200 -0.033 0.000 2.023 330 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 330 E C 1.809 178.393 176.600 -0.025 0.000 1.003 330 E CA 1.535 57.943 56.400 0.013 0.000 0.809 330 E CB 0.068 29.835 29.700 0.112 0.000 0.755 330 E HN 0.220 nan 8.360 nan 0.000 0.449 331 D N -0.449 119.937 120.400 -0.022 0.000 2.106 331 D HA -0.167 4.473 4.640 -0.000 0.000 0.191 331 D C 1.862 177.788 176.300 -0.623 0.000 0.997 331 D CA 1.381 55.214 54.000 -0.278 0.000 0.834 331 D CB -0.868 39.841 40.800 -0.152 0.000 0.956 331 D HN 0.354 nan 8.370 nan 0.000 0.448 332 G N 0.989 109.570 108.800 -0.366 0.000 2.491 332 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 332 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 332 G C 1.924 176.639 174.900 -0.309 0.000 1.180 332 G CA 1.350 46.252 45.100 -0.330 0.000 0.774 332 G HN 0.258 nan 8.290 nan 0.000 0.562 333 V N 1.678 121.451 119.914 -0.235 0.000 2.237 333 V HA -0.122 3.998 4.120 -0.000 0.000 0.245 333 V C 3.379 179.346 176.094 -0.210 0.000 1.046 333 V CA 2.146 64.331 62.300 -0.191 0.000 1.007 333 V CB -1.163 30.579 31.823 -0.135 0.000 0.638 333 V HN 0.520 nan 8.190 nan 0.000 0.445 334 A N -0.774 121.926 122.820 -0.201 0.000 1.915 334 A HA -0.388 3.931 4.320 -0.000 0.000 0.220 334 A C 2.446 179.847 177.584 -0.304 0.000 1.198 334 A CA 2.631 54.540 52.037 -0.214 0.000 0.647 334 A CB -1.458 17.522 19.000 -0.034 0.000 0.825 334 A HN 0.650 nan 8.150 nan 0.000 0.456 335 C N -1.185 117.882 119.300 -0.388 0.000 2.388 335 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 335 C C 2.701 177.577 174.990 -0.190 0.000 1.210 335 C CA 1.506 60.369 59.018 -0.259 0.000 1.743 335 C CB -1.482 25.994 27.740 -0.440 0.000 2.047 335 C HN 0.456 nan 8.230 nan 0.000 0.458 336 V N 0.876 120.632 119.914 -0.263 0.000 2.332 336 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 336 V C 2.440 178.452 176.094 -0.135 0.000 1.055 336 V CA 2.487 64.619 62.300 -0.280 0.000 1.038 336 V CB -0.854 30.801 31.823 -0.280 0.000 0.651 336 V HN 0.626 nan 8.190 nan 0.000 0.450 337 E N -1.184 118.958 120.200 -0.098 0.000 2.110 337 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 337 E C 2.122 178.771 176.600 0.080 0.000 0.988 337 E CA 1.600 57.987 56.400 -0.021 0.000 0.804 337 E CB -0.236 29.420 29.700 -0.073 0.000 0.745 337 E HN 0.731 nan 8.360 nan 0.000 0.458 338 Y N 0.736 121.037 120.300 0.001 0.000 2.163 338 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 338 Y C 2.351 178.237 175.900 -0.023 0.000 1.136 338 Y CA 0.361 58.472 58.100 0.019 0.000 1.147 338 Y CB 0.034 38.529 38.460 0.059 0.000 0.987 338 Y HN 0.017 nan 8.280 nan 0.000 0.509 339 L N -0.701 120.546 121.223 0.041 0.000 2.127 339 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 339 L C 2.597 179.542 176.870 0.124 0.000 1.089 339 L CA 0.991 55.759 54.840 -0.121 0.000 0.757 339 L CB -0.661 41.118 42.059 -0.465 0.000 0.899 339 L HN 0.201 nan 8.230 nan 0.000 0.434 340 A N -0.569 122.381 122.820 0.217 0.000 2.119 340 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 340 A C 1.824 179.490 177.584 0.137 0.000 1.153 340 A CA 1.038 53.236 52.037 0.269 0.000 0.692 340 A CB -0.414 18.735 19.000 0.250 0.000 0.799 340 A HN 0.561 nan 8.150 nan 0.000 0.458 341 G N -1.278 107.608 108.800 0.142 0.000 2.159 341 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.227 341 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.227 341 G C 0.335 175.314 174.900 0.132 0.000 0.986 341 G CA 0.512 45.684 45.100 0.119 0.000 0.651 341 G HN 0.559 nan 8.290 nan 0.000 0.523 342 K N -0.833 119.659 120.400 0.153 0.000 2.646 342 K HA 0.695 5.015 4.320 -0.000 0.000 0.270 342 K C 0.174 176.903 176.600 0.215 0.000 1.026 342 K CA -0.493 55.879 56.287 0.141 0.000 1.043 342 K CB 1.126 33.682 32.500 0.094 0.000 1.383 342 K HN 0.056 nan 8.250 nan 0.000 0.513 343 V N 1.190 121.221 119.914 0.196 0.000 2.347 343 V HA 0.309 4.428 4.120 -0.000 0.000 0.280 343 V C 0.242 176.401 176.094 0.109 0.000 1.021 343 V CA -0.905 61.535 62.300 0.233 0.000 0.847 343 V CB 0.954 32.920 31.823 0.239 0.000 0.990 343 V HN 0.829 nan 8.190 nan 0.000 0.444 344 G N 2.949 111.455 108.800 -0.491 0.000 2.377 344 G HA2 0.600 4.560 3.960 -0.000 0.000 0.299 344 G HA3 0.600 4.560 3.960 -0.000 0.000 0.299 344 G C -0.964 173.785 174.900 -0.253 0.000 1.150 344 G CA -0.259 44.519 45.100 -0.538 0.000 0.847 344 G HN 0.741 nan 8.290 nan 0.000 0.501 345 H N -0.782 118.170 119.070 -0.196 0.000 2.637 345 H HA 0.632 5.188 4.556 -0.000 0.000 0.363 345 H C 0.009 175.339 175.328 0.003 0.000 1.131 345 H CA -0.718 55.293 56.048 -0.062 0.000 1.183 345 H CB 2.068 31.811 29.762 -0.031 0.000 1.637 345 H HN 0.542 nan 8.280 nan 0.000 0.531 346 V N -0.634 119.360 119.914 0.134 0.000 3.114 346 V HA 0.666 4.786 4.120 -0.000 0.000 0.308 346 V C -0.987 175.108 176.094 0.002 0.000 1.168 346 V CA -0.831 61.546 62.300 0.128 0.000 1.015 346 V CB 2.839 34.763 31.823 0.169 0.000 1.050 346 V HN 0.801 nan 8.190 nan 0.000 0.433 347 D N 0.363 120.783 120.400 0.034 0.000 2.914 347 D HA 0.195 4.835 4.640 -0.000 0.000 0.236 347 D C -0.025 176.349 176.300 0.124 0.000 1.405 347 D CA -0.307 53.678 54.000 -0.026 0.000 0.900 347 D CB 0.250 41.056 40.800 0.010 0.000 1.518 347 D HN 0.721 nan 8.370 nan 0.000 0.548 348 Y N -0.050 120.267 120.300 0.028 0.000 2.716 348 Y HA -0.063 4.487 4.550 -0.000 0.000 0.302 348 Y C 1.371 177.277 175.900 0.010 0.000 1.160 348 Y CA -0.043 58.070 58.100 0.021 0.000 1.362 348 Y CB 0.291 38.763 38.460 0.019 0.000 0.988 348 Y HN 0.121 nan 8.280 nan 0.000 0.546 349 D N -0.072 120.399 120.400 0.119 0.000 2.350 349 D HA -0.011 4.629 4.640 -0.000 0.000 0.213 349 D C 1.168 177.492 176.300 0.039 0.000 1.031 349 D CA 0.741 54.779 54.000 0.064 0.000 0.861 349 D CB 0.162 40.977 40.800 0.025 0.000 0.926 349 D HN 0.330 nan 8.370 nan 0.000 0.520 350 K N -0.151 120.278 120.400 0.050 0.000 2.413 350 K HA 0.194 4.514 4.320 -0.000 0.000 0.204 350 K C -0.146 176.480 176.600 0.043 0.000 1.041 350 K CA -0.073 56.224 56.287 0.017 0.000 1.082 350 K CB 2.249 34.742 32.500 -0.011 0.000 0.871 350 K HN -0.120 nan 8.250 nan 0.000 0.535 351 V N 5.922 125.893 119.914 0.095 0.000 2.397 351 V HA 0.061 4.181 4.120 -0.000 0.000 0.262 351 V C -1.742 174.419 176.094 0.112 0.000 1.047 351 V CA -1.392 60.990 62.300 0.136 0.000 1.003 351 V CB -0.163 31.731 31.823 0.118 0.000 1.037 351 V HN 0.163 nan 8.190 nan 0.000 0.480 352 P HA 0.175 nan 4.420 nan 0.000 0.270 352 P C 0.016 177.381 177.300 0.109 0.000 1.227 352 P CA 0.099 63.211 63.100 0.021 0.000 0.788 352 P CB 0.865 32.486 31.700 -0.131 0.000 0.926 353 G N -0.321 108.478 108.800 -0.001 0.000 2.609 353 G HA2 0.557 4.517 3.960 -0.000 0.000 0.308 353 G HA3 0.557 4.517 3.960 -0.000 0.000 0.308 353 G C -1.504 173.351 174.900 -0.075 0.000 1.369 353 G CA -0.501 44.609 45.100 0.017 0.000 0.958 353 G HN 0.349 nan 8.290 nan 0.000 0.499 354 V N 2.408 122.275 119.914 -0.079 0.000 2.569 354 V HA 0.389 4.509 4.120 -0.000 0.000 0.301 354 V C -0.273 175.543 176.094 -0.463 0.000 1.044 354 V CA -0.824 61.273 62.300 -0.338 0.000 0.874 354 V CB 1.684 33.217 31.823 -0.483 0.000 1.002 354 V HN 0.583 nan 8.190 nan 0.000 0.424 355 V N 5.236 124.890 119.914 -0.432 0.000 2.407 355 V HA 0.299 4.419 4.120 -0.000 0.000 0.278 355 V C -0.168 175.692 176.094 -0.390 0.000 1.037 355 V CA -0.285 61.865 62.300 -0.250 0.000 0.900 355 V CB 1.222 32.953 31.823 -0.153 0.000 0.983 355 V HN 0.861 nan 8.190 nan 0.000 0.459 356 Y N 2.641 122.963 120.300 0.037 0.000 2.676 356 Y HA 0.133 4.683 4.550 -0.000 0.000 0.331 356 Y C 1.714 177.632 175.900 0.031 0.000 1.128 356 Y CA -0.508 57.603 58.100 0.019 0.000 1.360 356 Y CB -0.676 37.791 38.460 0.011 0.000 1.176 356 Y HN 0.757 nan 8.280 nan 0.000 0.518 357 T N -3.644 110.993 114.554 0.137 0.000 2.667 357 T HA -0.040 4.310 4.350 -0.000 0.000 0.305 357 T C 1.452 176.201 174.700 0.081 0.000 1.022 357 T CA -0.112 62.085 62.100 0.162 0.000 0.995 357 T CB 0.730 69.798 68.868 0.333 0.000 1.026 357 T HN 0.316 nan 8.240 nan 0.000 0.527 358 N N 1.441 120.170 118.700 0.048 0.000 2.005 358 N HA -0.030 4.709 4.740 -0.000 0.000 0.199 358 N C -1.975 173.535 175.510 0.001 0.000 1.054 358 N CA 1.085 54.121 53.050 -0.023 0.000 0.864 358 N CB -1.636 36.838 38.487 -0.022 0.000 1.063 358 N HN 0.461 nan 8.380 nan 0.000 0.428 359 P HA 0.188 nan 4.420 nan 0.000 0.282 359 P C -0.789 176.532 177.300 0.035 0.000 1.249 359 P CA 0.049 63.179 63.100 0.049 0.000 0.806 359 P CB 1.036 32.803 31.700 0.113 0.000 0.984 360 E N 0.357 120.513 120.200 -0.073 0.000 2.280 360 E HA 0.460 4.810 4.350 -0.000 0.000 0.264 360 E C -0.841 175.613 176.600 -0.243 0.000 1.064 360 E CA -0.861 55.436 56.400 -0.172 0.000 0.900 360 E CB 1.090 30.668 29.700 -0.202 0.000 1.123 360 E HN 0.086 nan 8.360 nan 0.000 0.418 361 V N 1.214 120.910 119.914 -0.362 0.000 2.447 361 V HA 0.507 4.627 4.120 -0.000 0.000 0.292 361 V C -0.682 175.241 176.094 -0.285 0.000 1.021 361 V CA -0.727 61.359 62.300 -0.356 0.000 0.850 361 V CB 1.312 32.773 31.823 -0.603 0.000 1.005 361 V HN 0.736 nan 8.190 nan 0.000 0.426 362 A N 3.877 126.578 122.820 -0.197 0.000 2.342 362 A HA 0.986 5.306 4.320 -0.000 0.000 0.323 362 A C -0.033 177.450 177.584 -0.168 0.000 1.125 362 A CA -0.368 51.555 52.037 -0.191 0.000 0.785 362 A CB 1.646 20.537 19.000 -0.181 0.000 1.221 362 A HN 1.135 nan 8.150 nan 0.000 0.463 363 S N 0.393 115.971 115.700 -0.204 0.000 2.564 363 S HA 0.844 5.314 4.470 -0.000 0.000 0.274 363 S C -1.100 173.316 174.600 -0.307 0.000 1.124 363 S CA -0.664 57.330 58.200 -0.344 0.000 0.869 363 S CB 1.648 64.651 63.200 -0.328 0.000 1.105 363 S HN 1.162 nan 8.310 nan 0.000 0.472 364 V N 1.226 120.912 119.914 -0.380 0.000 2.932 364 V HA 0.851 4.971 4.120 -0.000 0.000 0.307 364 V C 0.742 176.702 176.094 -0.223 0.000 1.147 364 V CA 0.651 62.812 62.300 -0.233 0.000 0.951 364 V CB 1.239 32.949 31.823 -0.188 0.000 1.031 364 V HN 1.936 nan 8.190 nan 0.000 0.426 365 G N 4.469 113.196 108.800 -0.120 0.000 2.527 365 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.227 365 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.227 365 G C -0.583 174.296 174.900 -0.034 0.000 1.291 365 G CA -0.237 44.822 45.100 -0.068 0.000 0.904 365 G HN 0.662 nan 8.290 nan 0.000 0.577 366 K N 0.663 121.074 120.400 0.018 0.000 2.106 366 K HA 0.627 4.947 4.320 -0.000 0.000 0.246 366 K C 0.702 177.419 176.600 0.194 0.000 0.987 366 K CA 0.187 56.513 56.287 0.065 0.000 0.904 366 K CB 1.471 33.983 32.500 0.020 0.000 1.071 366 K HN 1.015 nan 8.250 nan 0.000 0.453 367 T N -2.579 112.058 114.554 0.139 0.000 2.918 367 T HA 0.094 4.444 4.350 -0.000 0.000 0.283 367 T C 1.239 175.872 174.700 -0.112 0.000 1.001 367 T CA -0.468 61.647 62.100 0.024 0.000 1.041 367 T CB 1.442 70.305 68.868 -0.008 0.000 1.028 367 T HN 0.686 nan 8.240 nan 0.000 0.511 368 E N 0.626 120.690 120.200 -0.227 0.000 2.058 368 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 368 E C 1.695 178.183 176.600 -0.186 0.000 0.997 368 E CA 1.761 58.006 56.400 -0.257 0.000 0.801 368 E CB -0.121 29.446 29.700 -0.221 0.000 0.746 368 E HN 0.824 nan 8.360 nan 0.000 0.450 369 E N 0.704 120.836 120.200 -0.113 0.000 2.086 369 E HA -0.265 4.085 4.350 -0.000 0.000 0.200 369 E C 2.173 178.742 176.600 -0.052 0.000 1.012 369 E CA 2.099 58.463 56.400 -0.061 0.000 0.812 369 E CB -0.208 29.472 29.700 -0.034 0.000 0.743 369 E HN 0.479 nan 8.360 nan 0.000 0.453 370 Q N 0.146 119.917 119.800 -0.048 0.000 2.046 370 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 370 Q C 2.313 178.284 176.000 -0.049 0.000 0.975 370 Q CA 1.578 57.363 55.803 -0.030 0.000 0.836 370 Q CB -0.386 28.346 28.738 -0.011 0.000 0.896 370 Q HN 0.160 nan 8.270 nan 0.000 0.428 371 V N 1.764 121.616 119.914 -0.103 0.000 2.546 371 V HA -0.271 3.849 4.120 -0.000 0.000 0.254 371 V C 2.156 178.194 176.094 -0.093 0.000 1.076 371 V CA 1.816 64.032 62.300 -0.140 0.000 1.087 371 V CB -0.587 31.042 31.823 -0.324 0.000 0.674 371 V HN 0.310 nan 8.190 nan 0.000 0.470 372 K N -0.145 120.211 120.400 -0.073 0.000 2.007 372 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 372 K C 2.183 178.813 176.600 0.050 0.000 1.047 372 K CA 1.508 57.825 56.287 0.049 0.000 0.937 372 K CB -0.206 32.322 32.500 0.047 0.000 0.718 372 K HN 0.552 nan 8.250 nan 0.000 0.438 373 E N 0.114 120.326 120.200 0.020 0.000 2.136 373 E HA -0.246 4.104 4.350 -0.000 0.000 0.202 373 E C 1.875 178.493 176.600 0.030 0.000 1.019 373 E CA 2.009 58.422 56.400 0.022 0.000 0.819 373 E CB -0.394 29.313 29.700 0.012 0.000 0.739 373 E HN 0.448 nan 8.360 nan 0.000 0.458 374 T N -1.860 112.712 114.554 0.029 0.000 3.098 374 T HA 0.026 4.376 4.350 -0.000 0.000 0.266 374 T C 1.555 176.288 174.700 0.055 0.000 1.145 374 T CA 0.645 62.767 62.100 0.037 0.000 1.092 374 T CB -0.370 68.518 68.868 0.033 0.000 0.908 374 T HN 0.348 nan 8.240 nan 0.000 0.526 375 G N 0.703 109.546 108.800 0.073 0.000 2.361 375 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.294 375 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.294 375 G C 0.052 175.006 174.900 0.090 0.000 1.004 375 G CA 0.342 45.491 45.100 0.082 0.000 0.870 375 G HN 0.722 nan 8.290 nan 0.000 0.510 376 V N 0.307 120.296 119.914 0.125 0.000 2.439 376 V HA 0.238 4.358 4.120 -0.000 0.000 0.282 376 V C 0.852 177.045 176.094 0.166 0.000 1.039 376 V CA -0.810 61.561 62.300 0.119 0.000 0.913 376 V CB 1.640 33.529 31.823 0.109 0.000 0.983 376 V HN 0.445 nan 8.190 nan 0.000 0.460 377 E N 4.656 124.902 120.200 0.077 0.000 2.498 377 E HA 0.141 4.491 4.350 -0.000 0.000 0.252 377 E C -1.126 175.498 176.600 0.040 0.000 1.025 377 E CA 0.396 56.794 56.400 -0.002 0.000 0.938 377 E CB 0.207 29.892 29.700 -0.025 0.000 0.947 377 E HN 0.636 nan 8.360 nan 0.000 0.478 378 Y N 0.839 121.152 120.300 0.021 0.000 2.605 378 Y HA 0.661 5.211 4.550 -0.000 0.000 0.343 378 Y C -0.432 175.484 175.900 0.026 0.000 1.036 378 Y CA -1.458 56.657 58.100 0.025 0.000 1.065 378 Y CB 1.121 39.596 38.460 0.025 0.000 1.288 378 Y HN 0.189 nan 8.280 nan 0.000 0.481 379 R N 0.708 121.325 120.500 0.194 0.000 2.875 379 R HA 0.881 5.221 4.340 -0.000 0.000 0.251 379 R C -1.656 174.815 176.300 0.286 0.000 1.123 379 R CA -1.305 54.870 56.100 0.126 0.000 1.064 379 R CB 2.295 32.645 30.300 0.084 0.000 1.205 379 R HN 0.614 nan 8.270 nan 0.000 0.503 380 V N 0.354 120.377 119.914 0.182 0.000 2.733 380 V HA 0.554 4.674 4.120 -0.000 0.000 0.306 380 V C -0.288 175.868 176.094 0.102 0.000 1.084 380 V CA -0.804 61.591 62.300 0.159 0.000 0.905 380 V CB 2.059 33.980 31.823 0.163 0.000 1.010 380 V HN 0.943 nan 8.190 nan 0.000 0.424 381 G N 3.138 111.996 108.800 0.096 0.000 2.448 381 G HA2 0.816 4.776 3.960 -0.000 0.000 0.324 381 G HA3 0.816 4.776 3.960 -0.000 0.000 0.324 381 G C -1.173 173.774 174.900 0.078 0.000 1.203 381 G CA -0.615 44.536 45.100 0.085 0.000 0.954 381 G HN 0.588 nan 8.290 nan 0.000 0.480 382 K N 0.118 120.568 120.400 0.083 0.000 2.546 382 K HA 0.486 4.806 4.320 -0.000 0.000 0.264 382 K C -2.145 174.538 176.600 0.138 0.000 0.937 382 K CA -0.672 55.662 56.287 0.079 0.000 0.833 382 K CB 2.888 35.411 32.500 0.038 0.000 1.378 382 K HN 0.450 nan 8.250 nan 0.000 0.432 383 F N 3.636 123.527 119.950 -0.098 0.000 2.608 383 F HA 0.502 5.029 4.527 -0.000 0.000 0.309 383 F C -2.709 172.959 175.800 -0.219 0.000 1.103 383 F CA -1.570 56.346 58.000 -0.140 0.000 0.954 383 F CB 2.266 41.169 39.000 -0.162 0.000 1.267 383 F HN 0.283 nan 8.300 nan 0.000 0.444 384 P HA 0.299 nan 4.420 nan 0.000 0.292 384 P C -0.083 177.069 177.300 -0.246 0.000 1.300 384 P CA -0.342 62.584 63.100 -0.290 0.000 0.900 384 P CB 1.708 33.249 31.700 -0.266 0.000 1.139 385 F N 0.268 120.262 119.950 0.073 0.000 2.451 385 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 385 F C 2.448 178.284 175.800 0.061 0.000 1.101 385 F CA 0.959 59.023 58.000 0.107 0.000 1.436 385 F CB -0.389 38.659 39.000 0.081 0.000 1.074 385 F HN 0.095 nan 8.300 nan 0.000 0.553 386 M N -0.629 119.043 119.600 0.120 0.000 2.358 386 M HA -0.097 4.382 4.480 -0.000 0.000 0.264 386 M C 2.198 178.518 176.300 0.034 0.000 1.064 386 M CA 1.086 56.425 55.300 0.065 0.000 1.093 386 M CB -1.201 31.405 32.600 0.010 0.000 1.401 386 M HN 0.179 nan 8.290 nan 0.000 0.440 387 A N -0.302 122.499 122.820 -0.030 0.000 2.238 387 A HA 0.029 4.349 4.320 -0.000 0.000 0.210 387 A C 0.992 178.727 177.584 0.251 0.000 1.179 387 A CA -0.119 51.934 52.037 0.027 0.000 0.827 387 A CB -0.374 18.455 19.000 -0.285 0.000 0.856 387 A HN 0.435 nan 8.150 nan 0.000 0.488 388 N N 0.978 119.846 118.700 0.279 0.000 2.399 388 N HA 0.065 4.805 4.740 -0.000 0.000 0.259 388 N C 0.676 176.257 175.510 0.118 0.000 1.160 388 N CA 0.442 53.624 53.050 0.218 0.000 0.946 388 N CB 0.632 39.300 38.487 0.302 0.000 1.156 388 N HN 0.181 nan 8.380 nan 0.000 0.489 389 S N 3.622 119.344 115.700 0.038 0.000 2.390 389 S HA -0.275 4.195 4.470 -0.000 0.000 0.234 389 S C 1.721 176.333 174.600 0.021 0.000 1.063 389 S CA 1.630 59.842 58.200 0.020 0.000 1.108 389 S CB -0.186 62.983 63.200 -0.052 0.000 0.975 389 S HN 0.684 nan 8.310 nan 0.000 0.442 390 R N 1.707 122.196 120.500 -0.018 0.000 2.080 390 R HA -0.032 4.308 4.340 -0.000 0.000 0.236 390 R C 2.273 178.613 176.300 0.066 0.000 1.137 390 R CA 1.958 58.069 56.100 0.018 0.000 0.943 390 R CB -1.155 29.148 30.300 0.006 0.000 0.846 390 R HN 0.331 nan 8.270 nan 0.000 0.431 391 A N 0.954 123.839 122.820 0.109 0.000 1.883 391 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 391 A C 1.988 179.636 177.584 0.107 0.000 1.186 391 A CA 1.854 53.962 52.037 0.118 0.000 0.624 391 A CB -0.524 18.601 19.000 0.207 0.000 0.822 391 A HN 0.235 nan 8.150 nan 0.000 0.444 392 K N -0.183 120.283 120.400 0.110 0.000 2.002 392 K HA -0.071 4.249 4.320 -0.000 0.000 0.209 392 K C 2.215 178.864 176.600 0.081 0.000 1.048 392 K CA 1.451 57.793 56.287 0.090 0.000 0.930 392 K CB -1.127 31.425 32.500 0.086 0.000 0.714 392 K HN 0.454 nan 8.250 nan 0.000 0.438 393 A N 1.133 124.000 122.820 0.078 0.000 2.139 393 A HA -0.144 4.176 4.320 -0.000 0.000 0.221 393 A C 1.917 179.559 177.584 0.096 0.000 1.159 393 A CA 1.230 53.314 52.037 0.078 0.000 0.662 393 A CB -0.371 18.674 19.000 0.074 0.000 0.796 393 A HN 0.164 nan 8.150 nan 0.000 0.463 394 I N -1.831 118.801 120.570 0.104 0.000 3.526 394 I HA 0.043 4.213 4.170 -0.000 0.000 0.294 394 I C 0.358 176.591 176.117 0.194 0.000 1.229 394 I CA 0.886 62.271 61.300 0.141 0.000 1.408 394 I CB -0.742 37.316 38.000 0.097 0.000 1.127 394 I HN 0.395 nan 8.210 nan 0.000 0.439 395 D N 2.447 122.925 120.400 0.129 0.000 2.778 395 D HA -0.258 4.382 4.640 -0.000 0.000 0.246 395 D C -0.115 176.263 176.300 0.130 0.000 1.107 395 D CA 0.432 54.498 54.000 0.109 0.000 0.732 395 D CB -1.450 39.389 40.800 0.065 0.000 1.055 395 D HN 0.416 nan 8.370 nan 0.000 0.429 396 N N -0.292 118.467 118.700 0.099 0.000 2.785 396 N HA 0.531 5.271 4.740 -0.000 0.000 0.224 396 N C -0.435 175.095 175.510 0.034 0.000 1.448 396 N CA 0.271 53.365 53.050 0.073 0.000 0.748 396 N CB 0.512 39.040 38.487 0.068 0.000 1.385 396 N HN 0.199 nan 8.380 nan 0.000 0.538 397 A N 0.847 123.704 122.820 0.063 0.000 2.594 397 A HA 0.247 4.567 4.320 -0.000 0.000 0.287 397 A C 0.452 178.115 177.584 0.132 0.000 1.227 397 A CA -0.342 51.758 52.037 0.107 0.000 0.952 397 A CB -0.002 19.083 19.000 0.141 0.000 1.161 397 A HN 0.492 nan 8.150 nan 0.000 0.524 398 E N 0.270 120.509 120.200 0.065 0.000 2.373 398 E HA 0.437 4.786 4.350 -0.000 0.000 0.267 398 E C 0.626 177.307 176.600 0.135 0.000 1.032 398 E CA 1.037 57.489 56.400 0.086 0.000 0.889 398 E CB 0.602 30.334 29.700 0.053 0.000 0.984 398 E HN 0.752 nan 8.360 nan 0.000 0.425 399 G N 1.658 110.589 108.800 0.219 0.000 2.384 399 G HA2 0.152 4.112 3.960 -0.000 0.000 0.668 399 G HA3 0.152 4.112 3.960 -0.000 0.000 0.668 399 G C -1.234 173.942 174.900 0.460 0.000 1.280 399 G CA -0.466 44.849 45.100 0.358 0.000 0.992 399 G HN 0.903 nan 8.290 nan 0.000 0.512 400 L N -3.960 117.512 121.223 0.415 0.000 2.866 400 L HA 0.837 5.177 4.340 -0.000 0.000 0.262 400 L C -1.078 175.860 176.870 0.113 0.000 0.986 400 L CA -1.467 53.438 54.840 0.108 0.000 0.925 400 L CB 1.279 43.370 42.059 0.054 0.000 1.484 400 L HN 0.994 nan 8.230 nan 0.000 0.414 401 V N 1.264 121.168 119.914 -0.016 0.000 2.581 401 V HA 0.655 4.775 4.120 -0.000 0.000 0.303 401 V C -0.436 175.686 176.094 0.048 0.000 1.041 401 V CA -0.480 61.838 62.300 0.029 0.000 0.907 401 V CB 1.746 33.544 31.823 -0.042 0.000 0.994 401 V HN 0.799 nan 8.190 nan 0.000 0.442 402 K N 4.364 124.808 120.400 0.073 0.000 2.578 402 K HA 0.651 4.971 4.320 -0.000 0.000 0.250 402 K C -1.806 174.853 176.600 0.099 0.000 0.955 402 K CA -0.510 55.823 56.287 0.076 0.000 0.825 402 K CB 1.582 34.119 32.500 0.062 0.000 1.151 402 K HN 0.666 nan 8.250 nan 0.000 0.432 403 I N 5.392 126.013 120.570 0.084 0.000 2.441 403 I HA 0.425 4.595 4.170 -0.000 0.000 0.295 403 I C -0.329 175.843 176.117 0.091 0.000 0.994 403 I CA -1.076 60.277 61.300 0.088 0.000 1.144 403 I CB 1.877 39.919 38.000 0.071 0.000 1.314 403 I HN 0.482 nan 8.210 nan 0.000 0.445 404 I N 4.992 125.614 120.570 0.086 0.000 2.406 404 I HA 0.704 4.874 4.170 -0.000 0.000 0.290 404 I C -0.174 175.993 176.117 0.083 0.000 0.999 404 I CA -0.341 61.001 61.300 0.070 0.000 1.124 404 I CB 1.814 39.811 38.000 -0.004 0.000 1.289 404 I HN 0.638 nan 8.210 nan 0.000 0.441 405 A N 5.172 128.075 122.820 0.137 0.000 2.539 405 A HA 0.552 4.872 4.320 -0.000 0.000 0.296 405 A C -0.792 176.894 177.584 0.171 0.000 1.073 405 A CA -0.725 51.389 52.037 0.128 0.000 0.700 405 A CB 1.187 20.256 19.000 0.115 0.000 1.296 405 A HN 0.692 nan 8.150 nan 0.000 0.405 406 E N 1.393 121.669 120.200 0.128 0.000 2.417 406 E HA 0.007 4.356 4.350 -0.000 0.000 0.261 406 E C 0.437 177.101 176.600 0.106 0.000 1.000 406 E CA -0.051 56.426 56.400 0.128 0.000 0.919 406 E CB 1.146 30.897 29.700 0.085 0.000 0.955 406 E HN 0.669 nan 8.360 nan 0.000 0.455 407 K N 3.099 123.555 120.400 0.093 0.000 2.032 407 K HA -0.265 4.055 4.320 -0.000 0.000 0.209 407 K C 1.837 178.466 176.600 0.049 0.000 1.048 407 K CA 1.753 58.072 56.287 0.052 0.000 0.927 407 K CB 0.115 32.615 32.500 0.000 0.000 0.712 407 K HN 0.349 nan 8.250 nan 0.000 0.441 408 E N 0.132 120.359 120.200 0.044 0.000 2.005 408 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 408 E C 1.856 178.482 176.600 0.043 0.000 1.010 408 E CA 2.797 59.219 56.400 0.038 0.000 0.825 408 E CB -0.614 29.106 29.700 0.033 0.000 0.769 408 E HN 0.469 nan 8.360 nan 0.000 0.456 409 T N -2.574 112.007 114.554 0.044 0.000 2.857 409 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 409 T C 0.951 175.675 174.700 0.041 0.000 1.048 409 T CA 1.304 63.428 62.100 0.039 0.000 1.139 409 T CB -0.184 68.706 68.868 0.037 0.000 0.874 409 T HN 0.327 nan 8.240 nan 0.000 0.455 410 D N 0.101 120.534 120.400 0.056 0.000 2.926 410 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 410 D C 0.009 176.334 176.300 0.043 0.000 0.996 410 D CA 0.752 54.788 54.000 0.060 0.000 1.001 410 D CB -1.717 39.106 40.800 0.038 0.000 1.060 410 D HN 0.668 nan 8.370 nan 0.000 0.444 411 K N 1.008 121.433 120.400 0.042 0.000 2.448 411 K HA 0.214 4.534 4.320 -0.000 0.000 0.278 411 K C 0.555 177.181 176.600 0.042 0.000 1.009 411 K CA -0.137 56.171 56.287 0.035 0.000 0.995 411 K CB 0.323 32.845 32.500 0.035 0.000 0.917 411 K HN 0.231 nan 8.250 nan 0.000 0.481 412 I N 6.724 127.313 120.570 0.033 0.000 2.416 412 I HA -0.058 4.112 4.170 -0.000 0.000 0.288 412 I C 1.114 177.246 176.117 0.026 0.000 1.051 412 I CA -0.109 61.212 61.300 0.034 0.000 1.375 412 I CB 0.734 38.748 38.000 0.025 0.000 1.407 412 I HN 0.672 nan 8.210 nan 0.000 0.516 413 L N 5.721 126.962 121.223 0.031 0.000 2.357 413 L HA 0.355 4.695 4.340 -0.000 0.000 0.211 413 L C 1.002 177.881 176.870 0.015 0.000 1.075 413 L CA 0.110 54.961 54.840 0.017 0.000 0.830 413 L CB -0.169 41.893 42.059 0.006 0.000 0.996 413 L HN 0.734 nan 8.230 nan 0.000 0.467 414 G N -0.585 108.236 108.800 0.035 0.000 2.703 414 G HA2 0.538 4.498 3.960 -0.000 0.000 0.294 414 G HA3 0.538 4.498 3.960 -0.000 0.000 0.294 414 G C -1.927 173.016 174.900 0.072 0.000 1.451 414 G CA -0.274 44.855 45.100 0.048 0.000 0.869 414 G HN -0.278 nan 8.290 nan 0.000 0.516 415 V N 1.808 121.687 119.914 -0.059 0.000 2.612 415 V HA 0.499 4.619 4.120 -0.000 0.000 0.301 415 V C -1.170 174.835 176.094 -0.147 0.000 1.059 415 V CA -0.850 61.455 62.300 0.008 0.000 0.886 415 V CB 1.708 33.514 31.823 -0.027 0.000 1.007 415 V HN 0.881 nan 8.190 nan 0.000 0.426 416 H N 4.322 123.379 119.070 -0.022 0.000 2.524 416 H HA 0.801 5.357 4.556 -0.000 0.000 0.353 416 H C -0.671 174.650 175.328 -0.010 0.000 1.136 416 H CA -0.602 55.427 56.048 -0.031 0.000 1.193 416 H CB 1.927 31.669 29.762 -0.034 0.000 1.558 416 H HN 0.528 nan 8.280 nan 0.000 0.515 417 I N 2.616 123.230 120.570 0.074 0.000 2.569 417 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 417 I C -0.913 175.234 176.117 0.050 0.000 1.088 417 I CA -0.570 60.784 61.300 0.089 0.000 1.047 417 I CB 2.124 40.180 38.000 0.093 0.000 1.237 417 I HN 0.383 nan 8.210 nan 0.000 0.421 418 M N 6.304 125.970 119.600 0.109 0.000 2.190 418 M HA 0.848 5.328 4.480 -0.000 0.000 0.312 418 M C -1.073 175.302 176.300 0.124 0.000 0.990 418 M CA -0.021 55.312 55.300 0.056 0.000 0.927 418 M CB 1.541 34.183 32.600 0.071 0.000 1.571 418 M HN 0.858 nan 8.290 nan 0.000 0.427 419 A N 5.183 128.000 122.820 -0.004 0.000 2.441 419 A HA 0.749 5.069 4.320 -0.000 0.000 0.295 419 A C -3.316 174.172 177.584 -0.161 0.000 0.992 419 A CA -0.947 51.000 52.037 -0.150 0.000 0.603 419 A CB 0.859 19.620 19.000 -0.399 0.000 1.385 419 A HN 0.507 nan 8.150 nan 0.000 0.470 420 P HA 0.413 nan 4.420 nan 0.000 0.279 420 P C -0.280 176.939 177.300 -0.136 0.000 1.252 420 P CA 0.151 63.166 63.100 -0.141 0.000 0.811 420 P CB 0.529 32.154 31.700 -0.126 0.000 1.035 421 N N -0.978 117.677 118.700 -0.075 0.000 2.708 421 N HA -0.221 4.519 4.740 -0.000 0.000 0.251 421 N C 0.998 176.488 175.510 -0.034 0.000 1.123 421 N CA 1.298 54.327 53.050 -0.035 0.000 0.739 421 N CB -1.898 36.565 38.487 -0.041 0.000 1.113 421 N HN 0.539 nan 8.380 nan 0.000 0.561 422 A N -0.336 122.446 122.820 -0.064 0.000 2.014 422 A HA 0.217 4.537 4.320 -0.000 0.000 0.218 422 A C 2.337 179.901 177.584 -0.033 0.000 1.163 422 A CA 1.560 53.572 52.037 -0.043 0.000 0.652 422 A CB -0.620 18.339 19.000 -0.068 0.000 0.808 422 A HN 0.452 nan 8.150 nan 0.000 0.449 423 G N -0.634 108.138 108.800 -0.046 0.000 2.527 423 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 423 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 423 G C 1.306 176.290 174.900 0.140 0.000 1.117 423 G CA 1.073 46.177 45.100 0.007 0.000 0.759 423 G HN 0.497 nan 8.290 nan 0.000 0.556 424 E N 0.076 120.348 120.200 0.121 0.000 2.134 424 E HA 0.124 4.474 4.350 -0.000 0.000 0.194 424 E C 2.753 179.466 176.600 0.189 0.000 0.937 424 E CA -0.101 56.398 56.400 0.166 0.000 0.874 424 E CB -0.635 29.110 29.700 0.076 0.000 0.853 424 E HN 0.376 nan 8.360 nan 0.000 0.471 425 L N 1.435 122.722 121.223 0.106 0.000 2.137 425 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 425 L C 2.630 179.546 176.870 0.077 0.000 1.085 425 L CA 1.038 55.939 54.840 0.102 0.000 0.760 425 L CB -0.556 41.570 42.059 0.112 0.000 0.893 425 L HN 0.104 nan 8.230 nan 0.000 0.434 426 I N -0.635 119.943 120.570 0.013 0.000 2.423 426 I HA -0.320 3.850 4.170 -0.000 0.000 0.254 426 I C 2.254 178.286 176.117 -0.141 0.000 1.151 426 I CA 1.328 62.568 61.300 -0.100 0.000 1.421 426 I CB -0.042 37.824 38.000 -0.224 0.000 1.079 426 I HN 0.332 nan 8.210 nan 0.000 0.431 427 H N -0.060 118.999 119.070 -0.017 0.000 2.491 427 H HA -0.164 4.392 4.556 -0.000 0.000 0.290 427 H C 2.063 177.391 175.328 -0.001 0.000 1.050 427 H CA 1.334 57.371 56.048 -0.018 0.000 1.309 427 H CB -0.001 29.748 29.762 -0.022 0.000 1.392 427 H HN 0.441 nan 8.280 nan 0.000 0.554 428 E N 0.563 120.833 120.200 0.117 0.000 2.077 428 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 428 E C 2.268 178.904 176.600 0.060 0.000 0.989 428 E CA 0.936 57.389 56.400 0.089 0.000 0.800 428 E CB -0.029 29.733 29.700 0.103 0.000 0.746 428 E HN 0.503 nan 8.360 nan 0.000 0.452 429 A N 1.094 123.931 122.820 0.028 0.000 1.872 429 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 429 A C 2.424 179.994 177.584 -0.024 0.000 1.187 429 A CA 1.475 53.512 52.037 -0.001 0.000 0.614 429 A CB -0.819 18.165 19.000 -0.027 0.000 0.826 429 A HN 0.398 nan 8.150 nan 0.000 0.442 430 A N 0.054 122.839 122.820 -0.058 0.000 1.927 430 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 430 A C 2.204 179.762 177.584 -0.044 0.000 1.185 430 A CA 1.839 53.827 52.037 -0.082 0.000 0.639 430 A CB -0.631 18.276 19.000 -0.155 0.000 0.820 430 A HN 0.780 nan 8.150 nan 0.000 0.451 431 I N -1.262 119.315 120.570 0.011 0.000 2.277 431 I HA -0.045 4.125 4.170 -0.000 0.000 0.243 431 I C 2.590 178.724 176.117 0.028 0.000 1.094 431 I CA 1.344 62.657 61.300 0.021 0.000 1.393 431 I CB -0.249 37.808 38.000 0.095 0.000 1.078 431 I HN 0.292 nan 8.210 nan 0.000 0.417 432 A N 1.034 123.887 122.820 0.054 0.000 1.917 432 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 432 A C 2.305 179.906 177.584 0.029 0.000 1.182 432 A CA 2.198 54.276 52.037 0.067 0.000 0.633 432 A CB -1.155 17.874 19.000 0.050 0.000 0.819 432 A HN 0.612 nan 8.150 nan 0.000 0.448 433 L N -0.775 120.438 121.223 -0.018 0.000 2.141 433 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 433 L C 2.575 179.389 176.870 -0.092 0.000 1.094 433 L CA 2.299 57.114 54.840 -0.041 0.000 0.763 433 L CB -0.327 41.700 42.059 -0.054 0.000 0.908 433 L HN 0.515 nan 8.230 nan 0.000 0.437 434 Q N -0.127 119.558 119.800 -0.192 0.000 2.181 434 Q HA -0.230 4.110 4.340 -0.000 0.000 0.205 434 Q C 0.332 176.025 176.000 -0.511 0.000 0.980 434 Q CA 1.878 57.432 55.803 -0.414 0.000 0.862 434 Q CB -0.276 28.049 28.738 -0.689 0.000 0.905 434 Q HN 0.711 nan 8.270 nan 0.000 0.429 435 Y N 0.648 120.952 120.300 0.008 0.000 2.722 435 Y HA 0.258 4.808 4.550 -0.000 0.000 0.314 435 Y C -0.505 175.398 175.900 0.005 0.000 1.008 435 Y CA -0.804 57.301 58.100 0.007 0.000 1.294 435 Y CB 0.343 38.805 38.460 0.003 0.000 1.231 435 Y HN 0.025 nan 8.280 nan 0.000 0.558 436 D N 0.870 121.316 120.400 0.077 0.000 2.745 436 D HA -0.212 4.428 4.640 -0.000 0.000 0.225 436 D C 0.495 176.832 176.300 0.061 0.000 1.212 436 D CA 0.990 55.023 54.000 0.055 0.000 0.632 436 D CB -0.508 40.323 40.800 0.052 0.000 0.994 436 D HN 0.507 nan 8.370 nan 0.000 0.407 437 A N 0.405 123.263 122.820 0.063 0.000 2.257 437 A HA 0.662 4.981 4.320 -0.000 0.000 0.289 437 A C 0.795 178.390 177.584 0.019 0.000 1.095 437 A CA 0.064 52.128 52.037 0.045 0.000 0.836 437 A CB 1.088 20.122 19.000 0.057 0.000 1.111 437 A HN 0.318 nan 8.150 nan 0.000 0.497 438 S N -0.616 115.080 115.700 -0.008 0.000 2.681 438 S HA 0.439 4.909 4.470 -0.000 0.000 0.299 438 S C 0.931 175.495 174.600 -0.061 0.000 1.113 438 S CA 0.117 58.299 58.200 -0.029 0.000 1.013 438 S CB 1.296 64.462 63.200 -0.056 0.000 1.076 438 S HN 0.717 nan 8.310 nan 0.000 0.534 439 S N 0.978 116.646 115.700 -0.054 0.000 2.372 439 S HA -0.241 4.229 4.470 -0.000 0.000 0.227 439 S C 1.703 176.178 174.600 -0.208 0.000 1.044 439 S CA 1.966 60.134 58.200 -0.052 0.000 1.050 439 S CB -0.828 62.407 63.200 0.059 0.000 0.901 439 S HN 0.911 nan 8.310 nan 0.000 0.447 440 E N 1.199 121.093 120.200 -0.511 0.000 2.058 440 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 440 E C 1.549 177.977 176.600 -0.287 0.000 0.997 440 E CA 1.596 57.540 56.400 -0.760 0.000 0.801 440 E CB -0.155 29.029 29.700 -0.861 0.000 0.746 440 E HN 0.334 nan 8.360 nan 0.000 0.450 441 D N 0.571 120.865 120.400 -0.177 0.000 2.137 441 D HA -0.241 4.398 4.640 -0.000 0.000 0.189 441 D C 2.060 178.343 176.300 -0.030 0.000 0.998 441 D CA 1.630 55.584 54.000 -0.077 0.000 0.839 441 D CB -0.522 40.253 40.800 -0.042 0.000 0.962 441 D HN 0.361 nan 8.370 nan 0.000 0.446 442 I N 0.249 120.814 120.570 -0.008 0.000 2.286 442 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 442 I C 2.025 178.201 176.117 0.098 0.000 1.115 442 I CA 1.472 62.803 61.300 0.052 0.000 1.392 442 I CB 0.035 38.066 38.000 0.050 0.000 1.065 442 I HN -0.077 nan 8.210 nan 0.000 0.418 443 A N 0.528 123.369 122.820 0.035 0.000 2.067 443 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 443 A C 2.374 180.004 177.584 0.076 0.000 1.158 443 A CA 1.205 53.276 52.037 0.057 0.000 0.661 443 A CB -0.591 18.450 19.000 0.069 0.000 0.801 443 A HN 0.488 nan 8.150 nan 0.000 0.452 444 R N -0.659 119.861 120.500 0.034 0.000 2.236 444 R HA 0.077 4.416 4.340 -0.000 0.000 0.208 444 R C -0.199 176.132 176.300 0.050 0.000 1.036 444 R CA 0.165 56.284 56.100 0.032 0.000 1.001 444 R CB -0.092 30.203 30.300 -0.010 0.000 0.896 444 R HN 0.303 nan 8.270 nan 0.000 0.464 445 V N 0.895 120.855 119.914 0.075 0.000 2.555 445 V HA -0.030 4.090 4.120 -0.000 0.000 0.286 445 V C 0.337 176.452 176.094 0.036 0.000 1.044 445 V CA -0.617 61.693 62.300 0.016 0.000 1.026 445 V CB 1.062 32.848 31.823 -0.061 0.000 0.981 445 V HN 0.269 nan 8.190 nan 0.000 0.480 446 C N 6.974 126.257 119.300 -0.029 0.000 2.627 446 C HA 0.344 4.804 4.460 -0.000 0.000 0.404 446 C C 0.387 175.328 174.990 -0.083 0.000 1.340 446 C CA -0.391 58.637 59.018 0.017 0.000 1.758 446 C CB -1.564 26.177 27.740 0.003 0.000 2.501 446 C HN 0.903 nan 8.230 nan 0.000 0.588 447 H N 3.330 122.403 119.070 0.005 0.000 2.472 447 H HA 0.539 5.095 4.556 -0.000 0.000 0.335 447 H C 0.506 175.849 175.328 0.024 0.000 1.136 447 H CA 0.357 56.408 56.048 0.004 0.000 1.264 447 H CB 1.108 30.858 29.762 -0.019 0.000 1.486 447 H HN 0.879 nan 8.280 nan 0.000 0.517 448 A N 2.688 125.568 122.820 0.101 0.000 2.450 448 A HA 0.178 4.498 4.320 -0.000 0.000 0.255 448 A C -0.317 177.351 177.584 0.140 0.000 1.096 448 A CA -0.063 52.032 52.037 0.097 0.000 0.778 448 A CB -0.182 18.853 19.000 0.059 0.000 1.031 448 A HN 0.781 nan 8.150 nan 0.000 0.494 449 H N 4.109 123.201 119.070 0.037 0.000 2.469 449 H HA 0.593 5.149 4.556 -0.000 0.000 0.342 449 H C -2.576 172.768 175.328 0.026 0.000 1.115 449 H CA -2.035 54.028 56.048 0.025 0.000 1.204 449 H CB 1.777 31.548 29.762 0.016 0.000 1.492 449 H HN 0.554 nan 8.280 nan 0.000 0.499 450 P HA 0.243 nan 4.420 nan 0.000 0.301 450 P C -1.072 176.172 177.300 -0.093 0.000 1.348 450 P CA -0.471 62.459 63.100 -0.283 0.000 0.826 450 P CB 1.363 32.950 31.700 -0.188 0.000 0.945 451 T N -0.184 114.308 114.554 -0.103 0.000 2.900 451 T HA 0.312 4.662 4.350 -0.000 0.000 0.303 451 T C 1.324 176.039 174.700 0.025 0.000 1.142 451 T CA -0.864 61.232 62.100 -0.007 0.000 1.007 451 T CB 1.096 69.987 68.868 0.038 0.000 1.156 451 T HN -0.001 nan 8.240 nan 0.000 0.490 452 M N 1.410 121.061 119.600 0.084 0.000 2.082 452 M HA -0.087 4.393 4.480 -0.000 0.000 0.258 452 M C 2.453 178.863 176.300 0.183 0.000 1.069 452 M CA 1.658 57.080 55.300 0.204 0.000 1.102 452 M CB -2.060 30.631 32.600 0.152 0.000 1.336 452 M HN 0.816 nan 8.290 nan 0.000 0.404 453 S N 0.503 116.277 115.700 0.123 0.000 2.428 453 S HA -0.204 4.266 4.470 -0.000 0.000 0.240 453 S C 1.694 176.292 174.600 -0.003 0.000 1.036 453 S CA 1.319 59.590 58.200 0.118 0.000 1.009 453 S CB -0.434 62.875 63.200 0.183 0.000 0.803 453 S HN 0.541 nan 8.310 nan 0.000 0.486 454 E N 0.948 121.104 120.200 -0.075 0.000 2.204 454 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 454 E C 2.364 178.694 176.600 -0.450 0.000 0.990 454 E CA 0.868 57.102 56.400 -0.277 0.000 0.821 454 E CB -0.262 29.284 29.700 -0.256 0.000 0.750 454 E HN 0.580 nan 8.360 nan 0.000 0.477 455 A N 1.495 124.098 122.820 -0.363 0.000 1.865 455 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 455 A C 2.179 179.490 177.584 -0.454 0.000 1.191 455 A CA 1.255 52.965 52.037 -0.546 0.000 0.623 455 A CB -0.670 18.003 19.000 -0.545 0.000 0.826 455 A HN 0.159 nan 8.150 nan 0.000 0.444 456 I N -0.423 119.993 120.570 -0.257 0.000 2.264 456 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 456 I C 2.564 178.522 176.117 -0.265 0.000 1.111 456 I CA 1.944 63.140 61.300 -0.172 0.000 1.382 456 I CB -0.306 37.666 38.000 -0.048 0.000 1.060 456 I HN 0.435 nan 8.210 nan 0.000 0.418 457 K N 0.907 121.016 120.400 -0.484 0.000 2.057 457 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 457 K C 2.000 178.386 176.600 -0.357 0.000 1.049 457 K CA 1.339 57.301 56.287 -0.540 0.000 0.931 457 K CB 0.082 32.049 32.500 -0.889 0.000 0.714 457 K HN 0.236 nan 8.250 nan 0.000 0.440 458 E N 0.397 120.289 120.200 -0.513 0.000 2.047 458 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 458 E C 2.025 178.495 176.600 -0.218 0.000 0.987 458 E CA 1.092 57.184 56.400 -0.512 0.000 0.799 458 E CB -0.272 28.591 29.700 -1.394 0.000 0.752 458 E HN 0.425 nan 8.360 nan 0.000 0.449 459 A N 1.730 124.438 122.820 -0.187 0.000 1.948 459 A HA -0.180 4.139 4.320 -0.000 0.000 0.220 459 A C 2.413 180.012 177.584 0.025 0.000 1.177 459 A CA 2.234 54.270 52.037 -0.002 0.000 0.636 459 A CB -0.580 18.414 19.000 -0.010 0.000 0.815 459 A HN 0.278 nan 8.150 nan 0.000 0.449 460 A N -0.471 122.347 122.820 -0.003 0.000 1.845 460 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 460 A C 2.264 179.947 177.584 0.166 0.000 1.195 460 A CA 1.863 53.940 52.037 0.066 0.000 0.616 460 A CB -0.630 18.390 19.000 0.032 0.000 0.832 460 A HN 0.518 nan 8.150 nan 0.000 0.443 461 M N -0.228 119.457 119.600 0.142 0.000 2.082 461 M HA -0.220 4.260 4.480 -0.000 0.000 0.258 461 M C 2.290 178.618 176.300 0.047 0.000 1.069 461 M CA 1.645 57.046 55.300 0.168 0.000 1.102 461 M CB -0.526 32.118 32.600 0.072 0.000 1.336 461 M HN 0.454 nan 8.290 nan 0.000 0.404 462 A N -0.716 122.140 122.820 0.059 0.000 2.272 462 A HA -0.098 4.222 4.320 -0.000 0.000 0.213 462 A C 1.965 179.583 177.584 0.056 0.000 1.183 462 A CA 1.726 53.795 52.037 0.054 0.000 0.719 462 A CB -0.800 18.261 19.000 0.101 0.000 0.771 462 A HN 0.511 nan 8.150 nan 0.000 0.484 463 T N -1.682 112.935 114.554 0.105 0.000 3.146 463 T HA 0.073 4.423 4.350 -0.000 0.000 0.235 463 T C 1.691 176.482 174.700 0.151 0.000 0.985 463 T CA 1.286 63.468 62.100 0.136 0.000 1.265 463 T CB -0.346 68.624 68.868 0.170 0.000 0.946 463 T HN 0.741 nan 8.240 nan 0.000 0.418 464 Y N 1.097 121.415 120.300 0.030 0.000 2.544 464 Y HA 0.418 4.968 4.550 -0.000 0.000 0.286 464 Y C 1.002 176.914 175.900 0.021 0.000 1.141 464 Y CA 0.133 58.248 58.100 0.026 0.000 1.299 464 Y CB -0.260 38.215 38.460 0.026 0.000 1.030 464 Y HN 0.197 nan 8.280 nan 0.000 0.543 465 D N -0.005 119.933 120.400 -0.770 0.000 3.576 465 D HA 0.271 4.911 4.640 -0.000 0.000 0.159 465 D C -1.316 174.801 176.300 -0.304 0.000 1.244 465 D CA -0.451 53.153 54.000 -0.661 0.000 1.449 465 D CB 0.644 40.812 40.800 -1.053 0.000 1.315 465 D HN -0.009 nan 8.370 nan 0.000 0.294 466 K N 0.272 120.525 120.400 -0.245 0.000 2.588 466 K HA 0.396 4.716 4.320 -0.000 0.000 0.250 466 K C -2.775 173.799 176.600 -0.044 0.000 0.972 466 K CA -1.649 54.577 56.287 -0.101 0.000 0.821 466 K CB 1.926 34.380 32.500 -0.077 0.000 1.249 466 K HN 0.125 nan 8.250 nan 0.000 0.442 467 P HA 0.029 nan 4.420 nan 0.000 0.268 467 P C 0.151 177.504 177.300 0.089 0.000 1.208 467 P CA 0.039 63.189 63.100 0.084 0.000 0.777 467 P CB 0.713 32.524 31.700 0.184 0.000 0.875 468 I N 0.695 121.348 120.570 0.138 0.000 3.928 468 I HA 0.057 4.226 4.170 -0.000 0.000 0.335 468 I C 0.564 176.626 176.117 -0.092 0.000 1.325 468 I CA 0.315 61.652 61.300 0.061 0.000 1.107 468 I CB -0.377 37.677 38.000 0.091 0.000 1.014 468 I HN 0.387 nan 8.210 nan 0.000 0.400 469 H N -0.733 118.437 119.070 0.167 0.000 3.007 469 H HA 0.459 5.015 4.556 -0.000 0.000 0.251 469 H C -0.546 174.899 175.328 0.196 0.000 1.188 469 H CA -0.151 56.026 56.048 0.214 0.000 1.017 469 H CB 0.991 30.933 29.762 0.300 0.000 1.805 469 H HN 0.045 nan 8.280 nan 0.000 0.659 470 I N 0.000 120.687 120.570 0.195 0.000 2.984 470 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 470 I CA 0.000 61.324 61.300 0.039 0.000 1.566 470 I CB 0.000 37.939 38.000 -0.101 0.000 1.214 470 I HN 0.000 nan 8.210 nan 0.000 0.494