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_B 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 0.000 174.608 174.600 0.013 0.000 1.055 4 S CA 0.000 58.206 58.200 0.011 0.000 1.107 4 S CB 0.000 63.207 63.200 0.011 0.000 0.593 5 D N 1.446 121.854 120.400 0.014 0.000 2.525 5 D HA 0.143 4.783 4.640 0.000 0.000 0.229 5 D C -0.593 175.719 176.300 0.021 0.000 1.202 5 D CA 0.022 54.031 54.000 0.016 0.000 0.828 5 D CB 0.587 41.396 40.800 0.015 0.000 1.008 5 D HN 0.284 nan 8.370 nan 0.000 0.493 6 E N 0.853 121.067 120.200 0.023 0.000 2.244 6 E HA 0.344 4.694 4.350 0.000 0.000 0.260 6 E C 0.423 177.043 176.600 0.033 0.000 0.884 6 E CA -0.438 55.978 56.400 0.028 0.000 0.777 6 E CB 1.573 31.285 29.700 0.020 0.000 1.197 6 E HN -0.032 nan 8.360 nan 0.000 0.416 7 N N 1.177 119.906 118.700 0.049 0.000 2.050 7 N HA -0.056 4.684 4.740 0.000 0.000 0.293 7 N C 0.469 176.033 175.510 0.090 0.000 1.155 7 N CA -0.116 52.966 53.050 0.053 0.000 0.731 7 N CB 0.511 39.022 38.487 0.039 0.000 1.741 7 N HN 0.204 nan 8.380 nan 0.000 0.662 8 D N 1.757 122.235 120.400 0.130 0.000 2.137 8 D HA -0.046 4.594 4.640 0.000 0.000 0.193 8 D C 0.544 177.021 176.300 0.295 0.000 0.993 8 D CA 1.469 55.617 54.000 0.245 0.000 0.846 8 D CB 0.318 41.303 40.800 0.308 0.000 0.990 8 D HN -0.037 nan 8.370 nan 0.000 0.448 9 V N 0.968 121.007 119.914 0.209 0.000 2.540 9 V HA 0.403 4.523 4.120 0.000 0.000 0.302 9 V C -0.013 176.114 176.094 0.055 0.000 1.035 9 V CA -0.797 61.570 62.300 0.112 0.000 0.873 9 V CB 2.294 34.075 31.823 -0.070 0.000 0.992 9 V HN -0.142 nan 8.190 nan 0.000 0.428 10 V N 5.745 125.700 119.914 0.068 0.000 2.448 10 V HA 0.578 4.698 4.120 0.000 0.000 0.295 10 V C -0.404 175.706 176.094 0.028 0.000 1.025 10 V CA -0.373 61.948 62.300 0.034 0.000 0.859 10 V CB 1.712 33.553 31.823 0.029 0.000 0.988 10 V HN 0.746 nan 8.190 nan 0.000 0.431 11 I N 5.519 126.091 120.570 0.004 0.000 2.439 11 I HA 0.455 4.626 4.170 0.000 0.000 0.285 11 I C -0.462 175.666 176.117 0.018 0.000 1.021 11 I CA -0.297 61.010 61.300 0.011 0.000 1.091 11 I CB 2.040 40.035 38.000 -0.008 0.000 1.242 11 I HN 0.474 nan 8.210 nan 0.000 0.439 12 I N 6.347 126.926 120.570 0.014 0.000 2.268 12 I HA 0.564 4.734 4.170 0.000 0.000 0.290 12 I C 0.472 176.612 176.117 0.037 0.000 1.125 12 I CA -0.089 61.219 61.300 0.012 0.000 1.236 12 I CB 0.294 38.279 38.000 -0.025 0.000 1.469 12 I HN 0.767 nan 8.210 nan 0.000 0.512 13 G N 2.736 111.565 108.800 0.048 0.000 2.146 13 G HA2 0.243 4.203 3.960 0.000 0.000 0.261 13 G HA3 0.243 4.203 3.960 0.000 0.000 0.261 13 G C -0.005 174.937 174.900 0.071 0.000 1.745 13 G CA -0.501 44.628 45.100 0.049 0.000 0.905 13 G HN 0.548 nan 8.290 nan 0.000 0.746 14 G N 0.181 109.017 108.800 0.061 0.000 3.337 14 G HA2 0.545 4.505 3.960 0.000 0.000 0.246 14 G HA3 0.545 4.505 3.960 0.000 0.000 0.246 14 G C 0.947 175.906 174.900 0.098 0.000 1.131 14 G CA 0.931 46.073 45.100 0.070 0.000 0.773 14 G HN 1.076 nan 8.290 nan 0.000 0.544 15 G N 0.615 109.468 108.800 0.088 0.000 2.508 15 G HA2 0.392 4.353 3.960 0.000 0.000 0.278 15 G HA3 0.392 4.353 3.960 0.000 0.000 0.278 15 G C -1.090 173.893 174.900 0.137 0.000 1.389 15 G CA -0.682 44.480 45.100 0.102 0.000 1.050 15 G HN -0.044 nan 8.290 nan 0.000 0.522 16 P HA -0.095 nan 4.420 nan 0.000 0.214 16 P C 2.120 179.243 177.300 -0.294 0.000 1.163 16 P CA 2.059 65.033 63.100 -0.210 0.000 0.889 16 P CB -0.132 31.497 31.700 -0.119 0.000 0.790 17 G N -0.672 108.030 108.800 -0.164 0.000 2.476 17 G HA2 -0.251 3.710 3.960 0.000 0.000 0.218 17 G HA3 -0.251 3.710 3.960 0.000 0.000 0.218 17 G C 1.747 176.563 174.900 -0.140 0.000 1.164 17 G CA 1.178 46.179 45.100 -0.165 0.000 0.768 17 G HN 0.384 nan 8.290 nan 0.000 0.560 18 G N 0.288 109.054 108.800 -0.058 0.000 2.424 18 G HA2 -0.123 3.837 3.960 0.000 0.000 0.214 18 G HA3 -0.123 3.837 3.960 0.000 0.000 0.214 18 G C 1.714 176.668 174.900 0.090 0.000 1.202 18 G CA 1.186 46.295 45.100 0.014 0.000 0.793 18 G HN 0.615 nan 8.290 nan 0.000 0.534 19 Y N 1.186 121.543 120.300 0.094 0.000 2.421 19 Y HA 0.080 4.631 4.550 0.000 0.000 0.292 19 Y C 2.204 178.209 175.900 0.175 0.000 1.136 19 Y CA 0.985 59.232 58.100 0.245 0.000 1.255 19 Y CB -0.540 37.936 38.460 0.025 0.000 0.991 19 Y HN 0.037 nan 8.280 nan 0.000 0.552 20 V N 1.201 120.870 119.914 -0.409 0.000 2.331 20 V HA -0.105 4.015 4.120 0.000 0.000 0.242 20 V C 2.902 178.909 176.094 -0.145 0.000 1.034 20 V CA 1.384 63.491 62.300 -0.322 0.000 1.027 20 V CB -1.562 29.990 31.823 -0.451 0.000 0.667 20 V HN 0.530 nan 8.190 nan 0.000 0.457 21 A N 0.808 123.528 122.820 -0.168 0.000 1.896 21 A HA -0.315 4.006 4.320 0.000 0.000 0.220 21 A C 2.448 179.949 177.584 -0.137 0.000 1.206 21 A CA 3.074 55.012 52.037 -0.164 0.000 0.647 21 A CB -1.157 17.747 19.000 -0.160 0.000 0.828 21 A HN 0.655 nan 8.150 nan 0.000 0.455 22 A N -0.593 122.173 122.820 -0.089 0.000 1.883 22 A HA -0.119 4.202 4.320 0.000 0.000 0.217 22 A C 2.180 179.690 177.584 -0.124 0.000 1.186 22 A CA 1.760 53.712 52.037 -0.143 0.000 0.624 22 A CB -0.585 18.308 19.000 -0.179 0.000 0.822 22 A HN 0.554 nan 8.150 nan 0.000 0.444 23 I N -1.248 119.330 120.570 0.013 0.000 2.406 23 I HA -0.146 4.025 4.170 0.000 0.000 0.249 23 I C 2.457 178.576 176.117 0.003 0.000 1.122 23 I CA 1.502 62.831 61.300 0.048 0.000 1.431 23 I CB -0.175 37.925 38.000 0.167 0.000 1.087 23 I HN 0.247 nan 8.210 nan 0.000 0.424 24 K N 1.954 122.335 120.400 -0.032 0.000 2.057 24 K HA -0.131 4.190 4.320 0.000 0.000 0.207 24 K C 2.006 178.586 176.600 -0.034 0.000 1.049 24 K CA 1.775 58.038 56.287 -0.040 0.000 0.931 24 K CB -0.419 32.031 32.500 -0.083 0.000 0.714 24 K HN 0.259 nan 8.250 nan 0.000 0.440 25 A N 0.806 123.573 122.820 -0.089 0.000 1.841 25 A HA -0.105 4.215 4.320 0.000 0.000 0.216 25 A C 2.443 180.084 177.584 0.095 0.000 1.199 25 A CA 2.570 54.548 52.037 -0.098 0.000 0.621 25 A CB -1.520 17.345 19.000 -0.227 0.000 0.835 25 A HN 0.443 nan 8.150 nan 0.000 0.445 26 A N -1.062 121.780 122.820 0.037 0.000 1.997 26 A HA -0.289 4.031 4.320 0.000 0.000 0.221 26 A C 2.102 179.732 177.584 0.077 0.000 1.172 26 A CA 1.951 54.023 52.037 0.059 0.000 0.645 26 A CB -0.656 18.341 19.000 -0.005 0.000 0.813 26 A HN 0.707 nan 8.150 nan 0.000 0.454 27 Q N -1.044 118.795 119.800 0.065 0.000 2.172 27 Q HA 0.032 4.372 4.340 0.000 0.000 0.200 27 Q C 1.863 177.912 176.000 0.081 0.000 0.964 27 Q CA 0.950 56.788 55.803 0.059 0.000 0.855 27 Q CB -0.143 28.620 28.738 0.041 0.000 0.918 27 Q HN 0.700 nan 8.270 nan 0.000 0.444 28 L N -1.220 120.090 121.223 0.146 0.000 2.418 28 L HA 0.066 4.406 4.340 0.000 0.000 0.218 28 L C 0.990 177.941 176.870 0.135 0.000 1.125 28 L CA 0.682 55.639 54.840 0.195 0.000 0.835 28 L CB 0.296 42.552 42.059 0.329 0.000 0.953 28 L HN 0.414 nan 8.230 nan 0.000 0.454 29 G N -0.839 108.038 108.800 0.128 0.000 2.147 29 G HA2 -0.190 3.770 3.960 0.000 0.000 0.128 29 G HA3 -0.190 3.770 3.960 0.000 0.000 0.128 29 G C -0.267 174.530 174.900 -0.171 0.000 1.026 29 G CA -0.763 44.299 45.100 -0.064 0.000 0.693 29 G HN 0.059 nan 8.290 nan 0.000 0.499 30 F N 0.927 120.872 119.950 -0.008 0.000 2.450 30 F HA 0.602 5.129 4.527 0.001 0.000 0.332 30 F C 0.810 176.605 175.800 -0.008 0.000 1.093 30 F CA -0.981 57.020 58.000 0.002 0.000 1.003 30 F CB 1.475 40.475 39.000 0.001 0.000 1.151 30 F HN -0.178 nan 8.300 nan 0.000 0.474 31 K N 2.096 122.605 120.400 0.182 0.000 2.349 31 K HA 0.391 4.711 4.320 0.000 0.000 0.289 31 K C -0.577 176.086 176.600 0.104 0.000 1.064 31 K CA -0.082 56.264 56.287 0.097 0.000 0.947 31 K CB 0.587 33.127 32.500 0.068 0.000 1.007 31 K HN 0.616 nan 8.250 nan 0.000 0.478 32 T N 1.364 115.940 114.554 0.037 0.000 2.908 32 T HA 0.406 4.756 4.350 0.000 0.000 0.290 32 T C -0.461 174.200 174.700 -0.066 0.000 1.034 32 T CA -0.699 61.392 62.100 -0.016 0.000 1.010 32 T CB 1.859 70.683 68.868 -0.074 0.000 1.068 32 T HN 0.345 nan 8.240 nan 0.000 0.481 33 T N 1.246 115.764 114.554 -0.060 0.000 2.991 33 T HA 0.439 4.790 4.350 0.000 0.000 0.303 33 T C -0.936 173.738 174.700 -0.042 0.000 1.015 33 T CA -0.509 61.561 62.100 -0.050 0.000 1.007 33 T CB 0.979 69.847 68.868 0.001 0.000 1.034 33 T HN 0.828 nan 8.240 nan 0.000 0.446 34 C N 5.438 124.715 119.300 -0.038 0.000 2.355 34 C HA 0.827 5.287 4.460 0.000 0.000 0.332 34 C C -0.588 174.495 174.990 0.156 0.000 1.255 34 C CA -0.738 58.308 59.018 0.046 0.000 1.792 34 C CB -1.262 26.529 27.740 0.086 0.000 2.300 34 C HN 0.870 nan 8.230 nan 0.000 0.515 35 I N 4.776 125.423 120.570 0.129 0.000 2.465 35 I HA 0.522 4.693 4.170 0.000 0.000 0.291 35 I C -0.426 175.779 176.117 0.147 0.000 1.014 35 I CA -0.059 61.334 61.300 0.154 0.000 1.093 35 I CB 1.627 39.673 38.000 0.077 0.000 1.267 35 I HN 0.717 nan 8.210 nan 0.000 0.431 36 E N 5.868 126.194 120.200 0.209 0.000 2.274 36 E HA 0.212 4.562 4.350 0.000 0.000 0.269 36 E C 0.239 176.895 176.600 0.093 0.000 0.891 36 E CA -0.616 55.862 56.400 0.130 0.000 0.784 36 E CB 1.471 31.244 29.700 0.122 0.000 1.225 36 E HN 0.680 nan 8.360 nan 0.000 0.412 37 K N 3.889 124.274 120.400 -0.026 0.000 2.147 37 K HA -0.084 4.236 4.320 0.000 0.000 0.205 37 K C 1.166 177.752 176.600 -0.025 0.000 1.049 37 K CA 0.347 56.598 56.287 -0.059 0.000 0.936 37 K CB 0.071 32.393 32.500 -0.297 0.000 0.722 37 K HN 0.305 nan 8.250 nan 0.000 0.446 38 R N 0.752 121.233 120.500 -0.031 0.000 2.863 38 R HA -0.011 4.329 4.340 0.000 0.000 0.273 38 R C 1.299 177.612 176.300 0.021 0.000 1.057 38 R CA 0.665 56.753 56.100 -0.020 0.000 1.191 38 R CB 0.234 30.512 30.300 -0.036 0.000 1.104 38 R HN 0.243 nan 8.270 nan 0.000 0.519 39 G N 1.377 110.183 108.800 0.010 0.000 2.604 39 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 39 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 39 G C 0.155 175.091 174.900 0.058 0.000 1.265 39 G CA 0.787 45.901 45.100 0.023 0.000 0.804 39 G HN 0.792 nan 8.290 nan 0.000 0.579 40 A N -0.930 121.903 122.820 0.023 0.000 2.271 40 A HA 0.661 4.982 4.320 0.000 0.000 0.288 40 A C 1.020 178.574 177.584 -0.050 0.000 1.094 40 A CA -0.594 51.444 52.037 0.003 0.000 0.828 40 A CB 0.903 19.874 19.000 -0.048 0.000 1.091 40 A HN 0.301 nan 8.150 nan 0.000 0.493 41 L N 1.111 122.233 121.223 -0.168 0.000 2.599 41 L HA 0.083 4.423 4.340 0.000 0.000 0.230 41 L C 1.615 178.283 176.870 -0.337 0.000 1.141 41 L CA 0.173 54.804 54.840 -0.348 0.000 0.877 41 L CB -0.658 40.995 42.059 -0.676 0.000 1.009 41 L HN 0.920 nan 8.230 nan 0.000 0.447 42 G N -0.977 107.674 108.800 -0.249 0.000 2.667 42 G HA2 0.305 4.265 3.960 0.000 0.000 0.250 42 G HA3 0.305 4.265 3.960 0.000 0.000 0.250 42 G C 0.700 175.534 174.900 -0.111 0.000 1.212 42 G CA 0.113 45.082 45.100 -0.218 0.000 0.874 42 G HN 0.277 nan 8.290 nan 0.000 0.561 43 G N -1.162 107.621 108.800 -0.028 0.000 3.197 43 G HA2 0.286 4.246 3.960 0.000 0.000 0.167 43 G HA3 0.286 4.246 3.960 0.000 0.000 0.167 43 G C 1.027 175.910 174.900 -0.028 0.000 1.914 43 G CA 1.212 46.318 45.100 0.010 0.000 0.956 43 G HN 0.578 nan 8.290 nan 0.000 0.480 44 T N -1.472 113.066 114.554 -0.026 0.000 2.964 44 T HA 0.014 4.365 4.350 0.000 0.000 0.249 44 T C 1.329 176.007 174.700 -0.036 0.000 1.000 44 T CA 0.072 62.146 62.100 -0.043 0.000 0.992 44 T CB 0.038 68.877 68.868 -0.049 0.000 1.087 44 T HN 0.328 nan 8.240 nan 0.000 0.489 45 c N 2.847 121.434 118.600 -0.022 0.000 2.463 45 c HA 0.492 5.062 4.570 0.000 0.000 0.430 45 c C 1.060 175.135 174.090 -0.025 0.000 1.288 45 c CA 0.089 56.408 56.329 -0.018 0.000 1.619 45 c CB -2.217 40.297 42.510 0.005 0.000 1.864 45 c HN 0.462 nan 8.230 nan 0.000 0.595 46 L N 0.356 121.553 121.223 -0.043 0.000 3.760 46 L HA 0.258 4.598 4.340 0.000 0.000 0.405 46 L C 1.094 177.924 176.870 -0.067 0.000 0.943 46 L CA 1.104 55.906 54.840 -0.064 0.000 1.739 46 L CB -0.655 41.352 42.059 -0.087 0.000 2.459 46 L HN 0.290 nan 8.230 nan 0.000 0.586 47 N N -0.189 118.476 118.700 -0.060 0.000 2.348 47 N HA 0.256 4.996 4.740 0.000 0.000 0.183 47 N C 0.658 176.142 175.510 -0.043 0.000 1.094 47 N CA 1.357 54.374 53.050 -0.055 0.000 0.885 47 N CB 1.571 40.023 38.487 -0.058 0.000 1.065 47 N HN 0.253 nan 8.380 nan 0.000 0.472 48 V N -3.392 116.498 119.914 -0.040 0.000 3.845 48 V HA 0.701 4.821 4.120 0.000 0.000 0.603 48 V C 0.256 176.336 176.094 -0.024 0.000 1.846 48 V CA -0.282 62.001 62.300 -0.028 0.000 2.544 48 V CB 0.475 32.280 31.823 -0.030 0.000 1.176 48 V HN 0.164 nan 8.190 nan 0.000 0.653 49 G N -0.812 107.970 108.800 -0.029 0.000 3.400 49 G HA2 0.317 4.278 3.960 0.000 0.000 0.167 49 G HA3 0.317 4.278 3.960 0.000 0.000 0.167 49 G C 0.740 175.618 174.900 -0.036 0.000 1.196 49 G CA 0.634 45.719 45.100 -0.026 0.000 1.174 49 G HN 0.221 nan 8.290 nan 0.000 0.681 50 c N 0.792 119.365 118.600 -0.044 0.000 2.957 50 c HA -0.194 4.377 4.570 0.000 0.000 0.267 50 c C 2.701 176.730 174.090 -0.102 0.000 1.122 50 c CA 1.202 57.484 56.329 -0.077 0.000 1.781 50 c CB -1.424 41.041 42.510 -0.075 0.000 1.607 50 c HN 0.473 nan 8.230 nan 0.000 0.367 51 I N 1.812 122.322 120.570 -0.100 0.000 2.496 51 I HA -0.246 3.924 4.170 0.000 0.000 0.220 51 I C -0.104 175.962 176.117 -0.085 0.000 0.937 51 I CA 2.613 63.852 61.300 -0.101 0.000 1.248 51 I CB -3.115 34.834 38.000 -0.085 0.000 0.955 51 I HN 0.295 nan 8.210 nan 0.000 0.374 52 P HA -0.216 nan 4.420 nan 0.000 0.219 52 P C 2.176 179.447 177.300 -0.048 0.000 1.158 52 P CA 2.673 65.744 63.100 -0.048 0.000 0.895 52 P CB -0.111 31.571 31.700 -0.030 0.000 0.792 53 S N -1.651 114.022 115.700 -0.045 0.000 2.370 53 S HA -0.200 4.270 4.470 0.000 0.000 0.226 53 S C 1.877 176.444 174.600 -0.055 0.000 1.033 53 S CA 1.673 59.852 58.200 -0.035 0.000 1.011 53 S CB -0.581 62.609 63.200 -0.017 0.000 0.852 53 S HN -0.080 nan 8.310 nan 0.000 0.457 54 K N 1.585 121.925 120.400 -0.101 0.000 2.057 54 K HA 0.238 4.558 4.320 0.000 0.000 0.206 54 K C 2.237 178.807 176.600 -0.050 0.000 1.050 54 K CA 1.272 57.489 56.287 -0.118 0.000 0.935 54 K CB -1.169 31.200 32.500 -0.220 0.000 0.715 54 K HN 0.379 nan 8.250 nan 0.000 0.439 55 A N 1.042 123.825 122.820 -0.062 0.000 1.859 55 A HA -0.196 4.124 4.320 0.000 0.000 0.217 55 A C 2.222 179.797 177.584 -0.015 0.000 1.198 55 A CA 1.687 53.699 52.037 -0.043 0.000 0.629 55 A CB -0.897 18.069 19.000 -0.058 0.000 0.830 55 A HN 0.223 nan 8.150 nan 0.000 0.446 56 L N -0.781 120.410 121.223 -0.053 0.000 1.990 56 L HA -0.254 4.086 4.340 0.000 0.000 0.213 56 L C 2.718 179.549 176.870 -0.065 0.000 1.072 56 L CA 1.730 56.511 54.840 -0.100 0.000 0.755 56 L CB -0.844 41.112 42.059 -0.172 0.000 0.889 56 L HN 0.435 nan 8.230 nan 0.000 0.432 57 L N -0.973 120.230 121.223 -0.032 0.000 2.010 57 L HA -0.360 3.980 4.340 0.000 0.000 0.219 57 L C 2.810 179.719 176.870 0.064 0.000 1.077 57 L CA 1.838 56.682 54.840 0.006 0.000 0.773 57 L CB -0.980 41.099 42.059 0.033 0.000 0.892 57 L HN 0.409 nan 8.230 nan 0.000 0.436 58 H N -0.396 118.675 119.070 0.003 0.000 2.353 58 H HA -0.115 4.441 4.556 0.001 0.000 0.300 58 H C 2.362 177.733 175.328 0.071 0.000 1.090 58 H CA 1.832 57.912 56.048 0.054 0.000 1.327 58 H CB 0.302 30.079 29.762 0.024 0.000 1.383 58 H HN 0.285 nan 8.280 nan 0.000 0.508 59 S N 0.201 116.008 115.700 0.178 0.000 2.348 59 S HA -0.153 4.318 4.470 0.000 0.000 0.221 59 S C 2.424 177.055 174.600 0.052 0.000 1.033 59 S CA 1.473 59.736 58.200 0.107 0.000 1.010 59 S CB -0.334 62.887 63.200 0.036 0.000 0.891 59 S HN 0.672 nan 8.310 nan 0.000 0.442 60 S N 0.902 116.609 115.700 0.012 0.000 2.469 60 S HA -0.164 4.306 4.470 0.000 0.000 0.238 60 S C 1.646 176.312 174.600 0.110 0.000 0.998 60 S CA 1.065 59.281 58.200 0.027 0.000 0.957 60 S CB -0.711 62.442 63.200 -0.078 0.000 0.764 60 S HN 0.706 nan 8.310 nan 0.000 0.514 61 H N 1.246 120.286 119.070 -0.050 0.000 2.355 61 H HA 0.129 4.685 4.556 0.000 0.000 0.303 61 H C 2.067 177.346 175.328 -0.081 0.000 1.061 61 H CA 1.276 57.276 56.048 -0.080 0.000 1.368 61 H CB -0.167 29.491 29.762 -0.173 0.000 1.412 61 H HN 0.381 nan 8.280 nan 0.000 0.523 62 M N -0.017 119.466 119.600 -0.194 0.000 2.082 62 M HA -0.261 4.220 4.480 0.000 0.000 0.258 62 M C 2.409 178.575 176.300 -0.223 0.000 1.069 62 M CA 1.968 57.125 55.300 -0.239 0.000 1.102 62 M CB -0.696 31.858 32.600 -0.076 0.000 1.336 62 M HN 0.306 nan 8.290 nan 0.000 0.404 63 Y N 0.283 120.486 120.300 -0.161 0.000 2.070 63 Y HA -0.337 4.213 4.550 0.000 0.000 0.280 63 Y C 2.462 178.272 175.900 -0.150 0.000 1.148 63 Y CA 2.409 60.428 58.100 -0.136 0.000 1.125 63 Y CB -0.962 37.456 38.460 -0.070 0.000 0.975 63 Y HN 0.285 nan 8.280 nan 0.000 0.492 64 H N 0.246 119.113 119.070 -0.339 0.000 2.265 64 H HA -0.178 4.378 4.556 0.000 0.000 0.293 64 H C 2.119 177.190 175.328 -0.429 0.000 1.089 64 H CA 2.518 58.329 56.048 -0.395 0.000 1.244 64 H CB -0.258 29.378 29.762 -0.211 0.000 1.355 64 H HN 0.337 nan 8.280 nan 0.000 0.485 65 E N -0.040 119.899 120.200 -0.435 0.000 2.219 65 E HA -0.182 4.169 4.350 0.000 0.000 0.198 65 E C 2.217 178.399 176.600 -0.697 0.000 0.998 65 E CA 0.999 57.107 56.400 -0.487 0.000 0.818 65 E CB -0.438 28.946 29.700 -0.527 0.000 0.741 65 E HN 0.658 nan 8.360 nan 0.000 0.477 66 A N 0.740 123.027 122.820 -0.888 0.000 2.072 66 A HA -0.071 4.249 4.320 0.000 0.000 0.216 66 A C 2.055 179.276 177.584 -0.604 0.000 1.156 66 A CA 0.887 52.244 52.037 -1.134 0.000 0.701 66 A CB -0.111 18.335 19.000 -0.923 0.000 0.816 66 A HN 0.045 nan 8.150 nan 0.000 0.458 67 K N -1.784 118.288 120.400 -0.547 0.000 2.361 67 K HA -0.038 4.283 4.320 0.000 0.000 0.196 67 K C 1.069 177.441 176.600 -0.380 0.000 1.039 67 K CA 1.016 57.062 56.287 -0.400 0.000 1.001 67 K CB 0.022 32.272 32.500 -0.417 0.000 0.795 67 K HN 0.611 nan 8.250 nan 0.000 0.495 68 H N -2.004 116.805 119.070 -0.435 0.000 2.545 68 H HA 0.233 4.789 4.556 0.000 0.000 0.251 68 H C 1.771 177.024 175.328 -0.125 0.000 0.934 68 H CA 0.532 56.410 56.048 -0.283 0.000 1.116 68 H CB 0.666 30.200 29.762 -0.381 0.000 1.439 68 H HN -0.030 nan 8.280 nan 0.000 0.445 69 S N 0.348 116.057 115.700 0.016 0.000 2.356 69 S HA -0.048 4.422 4.470 0.000 0.000 0.219 69 S C 1.482 176.260 174.600 0.297 0.000 1.036 69 S CA 0.439 58.729 58.200 0.151 0.000 0.965 69 S CB -0.187 63.100 63.200 0.146 0.000 0.864 69 S HN 0.127 nan 8.310 nan 0.000 0.471 70 F N 2.725 122.671 119.950 -0.007 0.000 2.079 70 F HA -0.316 4.211 4.527 0.000 0.000 0.296 70 F C 2.581 178.410 175.800 0.048 0.000 1.084 70 F CA 0.605 58.607 58.000 0.004 0.000 1.236 70 F CB -1.551 37.418 39.000 -0.052 0.000 0.984 70 F HN 0.191 nan 8.300 nan 0.000 0.488 71 A N 0.271 123.209 122.820 0.197 0.000 1.848 71 A HA -0.334 3.986 4.320 0.000 0.000 0.217 71 A C 2.221 179.853 177.584 0.080 0.000 1.220 71 A CA 2.158 54.250 52.037 0.091 0.000 0.645 71 A CB -1.362 17.656 19.000 0.031 0.000 0.842 71 A HN 0.405 nan 8.150 nan 0.000 0.451 72 N N -0.583 118.160 118.700 0.073 0.000 2.396 72 N HA -0.182 4.558 4.740 0.000 0.000 0.191 72 N C 1.029 176.488 175.510 -0.086 0.000 1.015 72 N CA 1.355 54.397 53.050 -0.013 0.000 0.893 72 N CB -0.493 37.967 38.487 -0.045 0.000 0.956 72 N HN 0.719 nan 8.380 nan 0.000 0.445 73 H N -1.645 117.426 119.070 0.001 0.000 2.520 73 H HA 0.218 4.774 4.556 0.001 0.000 0.284 73 H C 0.727 176.018 175.328 -0.061 0.000 1.037 73 H CA 0.468 56.496 56.048 -0.034 0.000 1.168 73 H CB 0.228 29.954 29.762 -0.060 0.000 1.497 73 H HN 0.224 nan 8.280 nan 0.000 0.547 74 G N 1.471 110.295 108.800 0.041 0.000 2.256 74 G HA2 -0.241 3.719 3.960 0.000 0.000 0.272 74 G HA3 -0.241 3.719 3.960 0.000 0.000 0.272 74 G C -0.272 174.612 174.900 -0.027 0.000 1.076 74 G CA 0.262 45.363 45.100 0.003 0.000 0.882 74 G HN 0.216 nan 8.290 nan 0.000 0.497 75 V N 0.924 120.818 119.914 -0.033 0.000 2.447 75 V HA 0.511 4.631 4.120 0.000 0.000 0.292 75 V C -0.195 175.905 176.094 0.011 0.000 1.021 75 V CA -1.161 61.082 62.300 -0.096 0.000 0.850 75 V CB 1.790 33.395 31.823 -0.364 0.000 1.005 75 V HN 0.255 nan 8.190 nan 0.000 0.426 76 K N 3.740 124.148 120.400 0.013 0.000 2.182 76 K HA 0.743 5.064 4.320 0.000 0.000 0.262 76 K C -0.704 175.928 176.600 0.052 0.000 0.957 76 K CA -0.454 55.855 56.287 0.038 0.000 0.842 76 K CB 2.296 34.806 32.500 0.015 0.000 1.099 76 K HN 0.556 nan 8.250 nan 0.000 0.438 77 V N -0.552 119.401 119.914 0.064 0.000 2.656 77 V HA 0.375 4.495 4.120 0.000 0.000 0.307 77 V C 0.792 176.902 176.094 0.026 0.000 1.051 77 V CA -0.729 61.606 62.300 0.059 0.000 0.893 77 V CB 1.812 33.685 31.823 0.084 0.000 0.999 77 V HN 0.646 nan 8.190 nan 0.000 0.426 78 S N 2.587 118.300 115.700 0.022 0.000 2.446 78 S HA 0.173 4.643 4.470 0.000 0.000 0.225 78 S C 0.525 175.131 174.600 0.010 0.000 1.016 78 S CA 0.573 58.781 58.200 0.012 0.000 0.943 78 S CB -0.319 62.889 63.200 0.013 0.000 0.786 78 S HN 0.897 nan 8.310 nan 0.000 0.508 79 N N 0.279 118.989 118.700 0.016 0.000 2.521 79 N HA 0.322 5.062 4.740 0.000 0.000 0.269 79 N C -1.731 173.798 175.510 0.031 0.000 1.079 79 N CA -0.202 52.860 53.050 0.019 0.000 0.980 79 N CB 2.216 40.716 38.487 0.022 0.000 1.667 79 N HN -0.120 nan 8.380 nan 0.000 0.498 80 V N 1.306 121.245 119.914 0.042 0.000 2.680 80 V HA 0.659 4.779 4.120 0.000 0.000 0.309 80 V C -0.262 175.927 176.094 0.157 0.000 1.052 80 V CA -0.574 61.775 62.300 0.082 0.000 0.908 80 V CB 2.305 34.144 31.823 0.026 0.000 1.001 80 V HN 0.680 nan 8.190 nan 0.000 0.431 81 E N 2.852 123.161 120.200 0.182 0.000 2.437 81 E HA 0.590 4.940 4.350 0.000 0.000 0.280 81 E C -2.036 174.578 176.600 0.023 0.000 1.044 81 E CA -0.991 55.477 56.400 0.114 0.000 0.826 81 E CB 2.323 32.053 29.700 0.050 0.000 1.358 81 E HN 0.417 nan 8.360 nan 0.000 0.459 82 I N 1.159 121.655 120.570 -0.124 0.000 2.355 82 I HA 0.165 4.335 4.170 0.000 0.000 0.288 82 I C -0.298 175.764 176.117 -0.093 0.000 0.999 82 I CA -0.466 60.718 61.300 -0.194 0.000 1.163 82 I CB 0.973 38.727 38.000 -0.410 0.000 1.316 82 I HN 0.418 nan 8.210 nan 0.000 0.454 83 D N 5.872 126.240 120.400 -0.053 0.000 2.619 83 D HA 0.034 4.675 4.640 0.000 0.000 0.224 83 D C 1.353 177.634 176.300 -0.032 0.000 1.133 83 D CA -0.212 53.771 54.000 -0.027 0.000 1.017 83 D CB 0.398 41.192 40.800 -0.010 0.000 1.077 83 D HN 0.528 nan 8.370 nan 0.000 0.503 84 L N 3.000 124.201 121.223 -0.037 0.000 2.151 84 L HA -0.252 4.088 4.340 0.000 0.000 0.215 84 L C 1.991 178.861 176.870 -0.000 0.000 1.084 84 L CA 2.381 57.210 54.840 -0.020 0.000 0.764 84 L CB -0.362 41.713 42.059 0.027 0.000 0.891 84 L HN 0.307 nan 8.230 nan 0.000 0.435 85 A N -0.937 121.884 122.820 0.003 0.000 1.930 85 A HA 0.003 4.323 4.320 0.000 0.000 0.217 85 A C 2.432 180.016 177.584 -0.001 0.000 1.175 85 A CA 1.583 53.623 52.037 0.007 0.000 0.627 85 A CB -0.974 18.029 19.000 0.005 0.000 0.815 85 A HN 0.597 nan 8.150 nan 0.000 0.443 86 A N -0.626 122.190 122.820 -0.007 0.000 1.841 86 A HA -0.069 4.252 4.320 0.000 0.000 0.214 86 A C 2.237 179.813 177.584 -0.013 0.000 1.195 86 A CA 1.766 53.799 52.037 -0.008 0.000 0.611 86 A CB -0.637 18.359 19.000 -0.006 0.000 0.835 86 A HN 0.516 nan 8.150 nan 0.000 0.443 87 M N -1.155 118.431 119.600 -0.024 0.000 2.352 87 M HA -0.280 4.200 4.480 0.000 0.000 0.260 87 M C 2.189 178.469 176.300 -0.033 0.000 1.068 87 M CA 2.340 57.618 55.300 -0.037 0.000 1.082 87 M CB -0.323 32.233 32.600 -0.073 0.000 1.262 87 M HN 0.353 nan 8.290 nan 0.000 0.444 88 M N -0.165 119.421 119.600 -0.025 0.000 2.192 88 M HA -0.185 4.296 4.480 0.000 0.000 0.256 88 M C 2.129 178.422 176.300 -0.012 0.000 1.076 88 M CA 1.905 57.199 55.300 -0.009 0.000 1.075 88 M CB -2.314 30.298 32.600 0.020 0.000 1.368 88 M HN 0.562 nan 8.290 nan 0.000 0.406 89 G N -0.591 108.202 108.800 -0.012 0.000 2.434 89 G HA2 -0.253 3.707 3.960 0.000 0.000 0.214 89 G HA3 -0.253 3.707 3.960 0.000 0.000 0.214 89 G C 1.354 176.243 174.900 -0.020 0.000 1.202 89 G CA 0.788 45.880 45.100 -0.013 0.000 0.788 89 G HN 0.514 nan 8.290 nan 0.000 0.539 90 Q N 0.982 120.770 119.800 -0.021 0.000 2.112 90 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 90 Q C 2.402 178.382 176.000 -0.034 0.000 0.987 90 Q CA 2.245 58.032 55.803 -0.026 0.000 0.858 90 Q CB -0.395 28.329 28.738 -0.023 0.000 0.905 90 Q HN 0.604 nan 8.270 nan 0.000 0.420 91 K N 0.119 120.498 120.400 -0.034 0.000 1.987 91 K HA -0.213 4.107 4.320 0.000 0.000 0.216 91 K C 1.585 178.163 176.600 -0.038 0.000 1.051 91 K CA 1.992 58.255 56.287 -0.039 0.000 0.942 91 K CB -0.326 32.152 32.500 -0.036 0.000 0.722 91 K HN 0.191 nan 8.250 nan 0.000 0.444 92 D N 0.892 121.274 120.400 -0.029 0.000 2.092 92 D HA -0.213 4.428 4.640 0.000 0.000 0.193 92 D C 1.932 178.211 176.300 -0.035 0.000 0.994 92 D CA 1.280 55.263 54.000 -0.028 0.000 0.828 92 D CB -0.321 40.468 40.800 -0.019 0.000 0.963 92 D HN 0.378 nan 8.370 nan 0.000 0.450 93 K N 1.041 121.422 120.400 -0.032 0.000 2.052 93 K HA -0.248 4.072 4.320 0.000 0.000 0.215 93 K C 2.056 178.630 176.600 -0.044 0.000 1.053 93 K CA 1.853 58.119 56.287 -0.034 0.000 0.934 93 K CB -0.175 32.306 32.500 -0.031 0.000 0.717 93 K HN 0.054 nan 8.250 nan 0.000 0.450 94 A N 0.863 123.654 122.820 -0.049 0.000 1.858 94 A HA -0.119 4.201 4.320 0.000 0.000 0.216 94 A C 2.336 179.880 177.584 -0.067 0.000 1.190 94 A CA 1.840 53.841 52.037 -0.060 0.000 0.617 94 A CB -0.843 18.117 19.000 -0.066 0.000 0.827 94 A HN 0.203 nan 8.150 nan 0.000 0.443 95 V N 1.059 120.935 119.914 -0.063 0.000 2.215 95 V HA -0.343 3.777 4.120 0.000 0.000 0.249 95 V C 3.079 179.127 176.094 -0.076 0.000 1.054 95 V CA 2.903 65.161 62.300 -0.069 0.000 1.012 95 V CB -1.274 30.514 31.823 -0.057 0.000 0.639 95 V HN 0.846 nan 8.190 nan 0.000 0.448 96 S N 0.366 116.027 115.700 -0.064 0.000 2.359 96 S HA -0.392 4.078 4.470 0.000 0.000 0.222 96 S C 1.828 176.383 174.600 -0.076 0.000 1.038 96 S CA 2.307 60.467 58.200 -0.066 0.000 1.051 96 S CB -1.353 61.817 63.200 -0.049 0.000 0.944 96 S HN 0.696 nan 8.310 nan 0.000 0.433 97 N N 1.301 119.961 118.700 -0.067 0.000 2.073 97 N HA -0.201 4.540 4.740 0.000 0.000 0.199 97 N C 1.778 177.235 175.510 -0.088 0.000 1.023 97 N CA 1.913 54.922 53.050 -0.068 0.000 0.880 97 N CB -0.442 38.008 38.487 -0.061 0.000 1.052 97 N HN 0.479 nan 8.380 nan 0.000 0.449 98 L N -0.180 120.983 121.223 -0.100 0.000 2.046 98 L HA -0.177 4.163 4.340 0.000 0.000 0.208 98 L C 2.816 179.581 176.870 -0.176 0.000 1.077 98 L CA 1.698 56.462 54.840 -0.127 0.000 0.747 98 L CB -1.006 40.978 42.059 -0.124 0.000 0.896 98 L HN 0.512 nan 8.230 nan 0.000 0.432 99 T N -2.072 112.379 114.554 -0.171 0.000 2.652 99 T HA -0.264 4.086 4.350 0.000 0.000 0.267 99 T C 1.992 176.565 174.700 -0.211 0.000 1.039 99 T CA 1.225 63.197 62.100 -0.213 0.000 1.153 99 T CB -0.397 68.377 68.868 -0.156 0.000 0.863 99 T HN 0.248 nan 8.240 nan 0.000 0.428 100 R N 1.037 121.452 120.500 -0.141 0.000 2.094 100 R HA -0.053 4.287 4.340 0.000 0.000 0.239 100 R C 3.010 179.226 176.300 -0.139 0.000 1.137 100 R CA 1.658 57.689 56.100 -0.114 0.000 0.943 100 R CB -1.339 28.916 30.300 -0.075 0.000 0.850 100 R HN 0.607 nan 8.270 nan 0.000 0.433 101 G N 1.295 110.012 108.800 -0.139 0.000 2.505 101 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 101 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 101 G C 1.467 176.246 174.900 -0.201 0.000 1.145 101 G CA 0.981 45.999 45.100 -0.137 0.000 0.761 101 G HN 0.212 nan 8.290 nan 0.000 0.571 102 I N 0.169 120.543 120.570 -0.327 0.000 2.142 102 I HA -0.151 4.019 4.170 0.000 0.000 0.240 102 I C 2.679 178.462 176.117 -0.556 0.000 1.078 102 I CA 1.625 62.601 61.300 -0.540 0.000 1.343 102 I CB -0.319 37.181 38.000 -0.834 0.000 1.046 102 I HN 0.304 nan 8.210 nan 0.000 0.405 103 E N 0.968 120.893 120.200 -0.459 0.000 2.070 103 E HA -0.243 4.107 4.350 0.000 0.000 0.197 103 E C 2.146 178.672 176.600 -0.124 0.000 1.004 103 E CA 1.665 57.873 56.400 -0.321 0.000 0.805 103 E CB -0.334 29.287 29.700 -0.132 0.000 0.744 103 E HN 0.517 nan 8.360 nan 0.000 0.451 104 G N 0.267 109.010 108.800 -0.095 0.000 2.498 104 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 104 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 104 G C 1.439 176.345 174.900 0.011 0.000 1.119 104 G CA 0.378 45.464 45.100 -0.022 0.000 0.766 104 G HN 0.207 nan 8.290 nan 0.000 0.552 105 L N -0.954 120.259 121.223 -0.018 0.000 2.127 105 L HA 0.177 4.517 4.340 0.000 0.000 0.203 105 L C 2.607 179.621 176.870 0.241 0.000 1.080 105 L CA 0.443 55.327 54.840 0.072 0.000 0.768 105 L CB -0.299 41.783 42.059 0.037 0.000 0.924 105 L HN 0.229 nan 8.230 nan 0.000 0.444 106 F N 0.627 120.564 119.950 -0.021 0.000 2.126 106 F HA -0.289 4.239 4.527 0.001 0.000 0.299 106 F C 2.567 178.380 175.800 0.020 0.000 1.096 106 F CA 0.934 58.934 58.000 -0.000 0.000 1.255 106 F CB -0.093 38.894 39.000 -0.020 0.000 0.997 106 F HN 0.031 nan 8.300 nan 0.000 0.479 107 K N 0.391 120.925 120.400 0.223 0.000 2.063 107 K HA -0.233 4.087 4.320 0.000 0.000 0.208 107 K C 1.926 178.583 176.600 0.094 0.000 1.048 107 K CA 1.341 57.706 56.287 0.131 0.000 0.928 107 K CB -0.208 32.349 32.500 0.095 0.000 0.713 107 K HN 0.164 nan 8.250 nan 0.000 0.442 108 K N 0.996 121.452 120.400 0.093 0.000 1.973 108 K HA -0.119 4.201 4.320 0.000 0.000 0.212 108 K C 1.563 178.202 176.600 0.064 0.000 1.047 108 K CA 1.597 57.925 56.287 0.068 0.000 0.937 108 K CB 0.022 32.560 32.500 0.064 0.000 0.721 108 K HN 0.087 nan 8.250 nan 0.000 0.440 109 N N 1.134 119.882 118.700 0.079 0.000 2.571 109 N HA -0.061 4.679 4.740 0.000 0.000 0.189 109 N C -0.461 175.065 175.510 0.027 0.000 1.154 109 N CA 0.702 53.784 53.050 0.053 0.000 0.907 109 N CB 0.246 38.769 38.487 0.060 0.000 0.977 109 N HN 0.229 nan 8.380 nan 0.000 0.449 110 K N -0.634 119.787 120.400 0.034 0.000 3.218 110 K HA -0.101 4.219 4.320 0.000 0.000 0.276 110 K C -0.867 175.710 176.600 -0.039 0.000 1.173 110 K CA 0.050 56.345 56.287 0.014 0.000 0.812 110 K CB -1.898 30.612 32.500 0.016 0.000 1.275 110 K HN -0.062 nan 8.250 nan 0.000 0.504 111 V N 1.410 121.252 119.914 -0.119 0.000 2.555 111 V HA 0.071 4.191 4.120 0.000 0.000 0.286 111 V C 0.995 176.993 176.094 -0.161 0.000 1.044 111 V CA 0.059 62.163 62.300 -0.326 0.000 1.026 111 V CB 1.549 32.733 31.823 -1.065 0.000 0.981 111 V HN 0.172 nan 8.190 nan 0.000 0.480 112 T N 5.779 120.274 114.554 -0.099 0.000 2.739 112 T HA 0.223 4.574 4.350 0.000 0.000 0.298 112 T C -0.363 174.406 174.700 0.115 0.000 0.929 112 T CA 0.084 62.200 62.100 0.027 0.000 1.014 112 T CB -0.281 68.600 68.868 0.022 0.000 0.914 112 T HN 0.598 nan 8.240 nan 0.000 0.509 113 Y N 3.933 124.274 120.300 0.069 0.000 2.393 113 Y HA 0.410 4.960 4.550 0.000 0.000 0.338 113 Y C -0.511 175.441 175.900 0.086 0.000 1.029 113 Y CA -0.769 57.424 58.100 0.156 0.000 1.239 113 Y CB 0.502 39.119 38.460 0.262 0.000 1.170 113 Y HN 0.250 nan 8.280 nan 0.000 0.515 114 V N 8.101 128.196 119.914 0.300 0.000 2.305 114 V HA 0.150 4.270 4.120 0.000 0.000 0.275 114 V C -0.525 175.555 176.094 -0.023 0.000 1.020 114 V CA -0.988 61.333 62.300 0.034 0.000 0.811 114 V CB 1.047 32.909 31.823 0.065 0.000 1.031 114 V HN 0.720 nan 8.190 nan 0.000 0.439 115 K N 3.499 123.744 120.400 -0.259 0.000 2.416 115 K HA 0.573 4.893 4.320 0.000 0.000 0.283 115 K C 0.606 177.189 176.600 -0.029 0.000 1.037 115 K CA 0.407 56.597 56.287 -0.162 0.000 0.995 115 K CB 0.953 33.291 32.500 -0.270 0.000 0.938 115 K HN 0.893 nan 8.250 nan 0.000 0.475 116 G N 1.846 110.669 108.800 0.039 0.000 2.337 116 G HA2 -0.011 3.949 3.960 0.000 0.000 0.298 116 G HA3 -0.011 3.949 3.960 0.000 0.000 0.298 116 G C -2.180 172.799 174.900 0.133 0.000 1.335 116 G CA -0.953 44.193 45.100 0.078 0.000 0.875 116 G HN 0.564 nan 8.290 nan 0.000 0.579 117 Y N 1.949 122.266 120.300 0.028 0.000 2.931 117 Y HA 0.486 5.036 4.550 0.000 0.000 0.330 117 Y C 1.283 177.193 175.900 0.016 0.000 1.115 117 Y CA -0.307 57.814 58.100 0.036 0.000 1.283 117 Y CB 0.130 38.615 38.460 0.041 0.000 1.215 117 Y HN 0.942 nan 8.280 nan 0.000 0.534 118 G N 3.952 112.915 108.800 0.271 0.000 2.765 118 G HA2 -0.018 3.942 3.960 0.000 0.000 0.230 118 G HA3 -0.018 3.942 3.960 0.000 0.000 0.230 118 G C -0.915 174.080 174.900 0.159 0.000 1.238 118 G CA 0.030 45.212 45.100 0.138 0.000 0.854 118 G HN 0.611 nan 8.290 nan 0.000 0.579 119 K N 0.853 121.255 120.400 0.003 0.000 2.575 119 K HA 0.122 4.442 4.320 0.000 0.000 0.271 119 K C -1.135 175.454 176.600 -0.018 0.000 1.013 119 K CA -0.761 55.540 56.287 0.023 0.000 0.939 119 K CB 0.635 33.141 32.500 0.010 0.000 1.328 119 K HN 0.298 nan 8.250 nan 0.000 0.450 120 F N 3.282 123.251 119.950 0.032 0.000 2.602 120 F HA -0.019 4.509 4.527 0.000 0.000 0.385 120 F C 1.427 177.231 175.800 0.007 0.000 1.063 120 F CA 0.316 58.327 58.000 0.018 0.000 1.233 120 F CB 0.946 39.952 39.000 0.010 0.000 1.067 120 F HN 0.286 nan 8.300 nan 0.000 0.564 121 V N 1.625 121.650 119.914 0.184 0.000 3.661 121 V HA 0.136 4.257 4.120 0.000 0.000 0.271 121 V C 0.089 176.251 176.094 0.114 0.000 1.315 121 V CA 0.833 63.198 62.300 0.108 0.000 1.072 121 V CB -0.004 31.852 31.823 0.055 0.000 0.830 121 V HN 0.798 nan 8.190 nan 0.000 0.443 122 S N -1.876 113.932 115.700 0.179 0.000 2.683 122 S HA 0.302 4.772 4.470 0.000 0.000 0.278 122 S C -2.978 171.743 174.600 0.203 0.000 1.059 122 S CA -0.483 57.794 58.200 0.129 0.000 0.847 122 S CB 1.067 64.312 63.200 0.075 0.000 1.078 122 S HN -0.057 nan 8.310 nan 0.000 0.456 123 P HA 0.030 nan 4.420 nan 0.000 0.231 123 P C 0.772 178.164 177.300 0.153 0.000 1.154 123 P CA 1.341 64.490 63.100 0.081 0.000 0.762 123 P CB 0.112 31.801 31.700 -0.019 0.000 0.790 124 S N -2.140 113.639 115.700 0.133 0.000 2.649 124 S HA 0.144 4.614 4.470 0.000 0.000 0.246 124 S C 0.213 174.860 174.600 0.077 0.000 1.057 124 S CA -0.275 57.980 58.200 0.091 0.000 1.051 124 S CB 0.159 63.384 63.200 0.042 0.000 1.018 124 S HN 0.018 nan 8.310 nan 0.000 0.569 125 E N 1.105 121.362 120.200 0.096 0.000 2.293 125 E HA 0.558 4.908 4.350 0.000 0.000 0.270 125 E C -1.261 175.349 176.600 0.017 0.000 0.879 125 E CA -0.850 55.576 56.400 0.044 0.000 0.756 125 E CB 2.229 31.952 29.700 0.039 0.000 1.208 125 E HN 0.398 nan 8.360 nan 0.000 0.428 126 I N -1.696 118.836 120.570 -0.063 0.000 2.769 126 I HA 0.500 4.670 4.170 0.000 0.000 0.298 126 I C -0.615 175.471 176.117 -0.052 0.000 1.128 126 I CA -0.517 60.714 61.300 -0.116 0.000 1.031 126 I CB 2.411 40.206 38.000 -0.342 0.000 1.235 126 I HN 0.286 nan 8.210 nan 0.000 0.423 127 S N 4.200 119.884 115.700 -0.027 0.000 2.592 127 S HA 0.579 5.049 4.470 0.000 0.000 0.305 127 S C 0.103 174.707 174.600 0.007 0.000 1.118 127 S CA -0.498 57.698 58.200 -0.007 0.000 1.075 127 S CB -0.432 62.766 63.200 -0.004 0.000 1.107 127 S HN 0.515 nan 8.310 nan 0.000 0.503 128 V N 4.751 124.676 119.914 0.018 0.000 3.766 128 V HA 0.422 4.542 4.120 0.000 0.000 0.286 128 V C 0.655 176.774 176.094 0.042 0.000 1.055 128 V CA 0.242 62.574 62.300 0.053 0.000 1.060 128 V CB 0.457 32.304 31.823 0.041 0.000 1.210 128 V HN 1.008 nan 8.190 nan 0.000 0.457 129 D N -1.570 118.866 120.400 0.060 0.000 4.316 129 D HA 0.138 4.779 4.640 0.000 0.000 0.371 129 D C -1.011 175.324 176.300 0.060 0.000 1.672 129 D CA 0.085 54.108 54.000 0.038 0.000 0.942 129 D CB 1.050 41.856 40.800 0.010 0.000 1.461 129 D HN 0.688 nan 8.370 nan 0.000 0.579 130 T N -1.154 113.428 114.554 0.047 0.000 2.654 130 T HA 0.444 4.794 4.350 0.000 0.000 0.303 130 T C -0.963 173.764 174.700 0.046 0.000 1.656 130 T CA -0.880 61.257 62.100 0.061 0.000 0.971 130 T CB 0.571 69.463 68.868 0.040 0.000 1.811 130 T HN 0.488 nan 8.240 nan 0.000 0.483 131 I N 2.022 122.623 120.570 0.052 0.000 2.291 131 I HA 0.370 4.540 4.170 0.000 0.000 0.290 131 I C 0.834 176.966 176.117 0.025 0.000 1.050 131 I CA 0.099 61.424 61.300 0.041 0.000 1.245 131 I CB 0.371 38.403 38.000 0.053 0.000 1.405 131 I HN 0.977 nan 8.210 nan 0.000 0.478 132 E N 3.977 124.186 120.200 0.016 0.000 2.340 132 E HA -0.164 4.186 4.350 0.000 0.000 0.240 132 E C -0.289 176.316 176.600 0.008 0.000 1.154 132 E CA 0.369 56.775 56.400 0.010 0.000 0.717 132 E CB -0.712 28.994 29.700 0.009 0.000 1.250 132 E HN 0.990 nan 8.360 nan 0.000 0.386 133 G N -0.073 108.732 108.800 0.009 0.000 2.727 133 G HA2 0.473 4.434 3.960 0.000 0.000 0.289 133 G HA3 0.473 4.434 3.960 0.000 0.000 0.289 133 G C -0.288 174.615 174.900 0.005 0.000 1.418 133 G CA -0.212 44.892 45.100 0.007 0.000 0.818 133 G HN 0.129 nan 8.290 nan 0.000 0.486 134 E N -0.337 119.864 120.200 0.003 0.000 4.326 134 E HA 0.244 4.595 4.350 0.000 0.000 0.579 134 E C 0.137 176.739 176.600 0.004 0.000 0.353 134 E CA 0.699 57.100 56.400 0.001 0.000 3.853 134 E CB 0.129 29.828 29.700 -0.001 0.000 2.282 134 E HN 0.446 nan 8.360 nan 0.000 0.303 135 N N -0.923 117.780 118.700 0.004 0.000 3.570 135 N HA 0.069 4.809 4.740 0.000 0.000 0.193 135 N C -1.922 173.591 175.510 0.005 0.000 1.465 135 N CA 0.008 53.062 53.050 0.006 0.000 0.791 135 N CB 0.361 38.848 38.487 0.001 0.000 1.677 135 N HN 0.165 nan 8.380 nan 0.000 0.678 136 T N 0.438 114.996 114.554 0.007 0.000 2.855 136 T HA 0.255 4.605 4.350 0.000 0.000 0.314 136 T C 0.159 174.862 174.700 0.005 0.000 1.077 136 T CA -0.143 61.959 62.100 0.004 0.000 1.095 136 T CB 0.897 69.767 68.868 0.003 0.000 0.987 136 T HN 0.127 nan 8.240 nan 0.000 0.546 137 V N 2.760 122.676 119.914 0.003 0.000 2.325 137 V HA 0.510 4.630 4.120 0.000 0.000 0.280 137 V C -0.136 175.960 176.094 0.003 0.000 1.016 137 V CA -0.899 61.402 62.300 0.003 0.000 0.818 137 V CB 0.754 32.579 31.823 0.003 0.000 1.019 137 V HN 0.808 nan 8.190 nan 0.000 0.434 138 V N 1.920 121.833 119.914 -0.001 0.000 2.588 138 V HA 0.846 4.966 4.120 0.000 0.000 0.304 138 V C -0.693 175.397 176.094 -0.007 0.000 1.042 138 V CA -0.790 61.510 62.300 -0.000 0.000 0.877 138 V CB 1.789 33.613 31.823 0.001 0.000 0.996 138 V HN 0.898 nan 8.190 nan 0.000 0.425 139 K N 3.015 123.417 120.400 0.003 0.000 2.501 139 K HA 0.865 5.185 4.320 0.000 0.000 0.252 139 K C -0.530 176.081 176.600 0.018 0.000 0.934 139 K CA 0.002 56.294 56.287 0.008 0.000 0.797 139 K CB 2.342 34.850 32.500 0.013 0.000 1.270 139 K HN 1.288 nan 8.250 nan 0.000 0.431 140 G N 2.246 111.062 108.800 0.027 0.000 2.708 140 G HA2 0.248 4.208 3.960 0.000 0.000 0.289 140 G HA3 0.248 4.208 3.960 0.000 0.000 0.289 140 G C -0.483 174.434 174.900 0.027 0.000 1.416 140 G CA -0.686 44.436 45.100 0.036 0.000 0.829 140 G HN 0.590 nan 8.290 nan 0.000 0.480 141 K N -0.654 119.743 120.400 -0.006 0.000 1.967 141 K HA -0.006 4.314 4.320 0.000 0.000 0.212 141 K C 0.123 176.652 176.600 -0.118 0.000 1.044 141 K CA 1.014 57.225 56.287 -0.127 0.000 0.942 141 K CB -0.252 32.075 32.500 -0.289 0.000 0.726 141 K HN 0.587 nan 8.250 nan 0.000 0.440 142 H N -0.201 118.986 119.070 0.196 0.000 2.562 142 H HA 0.331 4.888 4.556 0.000 0.000 0.314 142 H C -0.576 174.908 175.328 0.260 0.000 1.079 142 H CA -0.279 55.957 56.048 0.312 0.000 1.349 142 H CB 1.026 31.012 29.762 0.373 0.000 1.432 142 H HN 0.071 nan 8.280 nan 0.000 0.479 143 I N 4.522 125.329 120.570 0.394 0.000 2.418 143 I HA 0.237 4.407 4.170 0.000 0.000 0.287 143 I C -0.465 175.868 176.117 0.360 0.000 1.008 143 I CA -0.528 60.948 61.300 0.292 0.000 1.104 143 I CB 1.427 39.568 38.000 0.234 0.000 1.264 143 I HN 0.484 nan 8.210 nan 0.000 0.438 144 I N 7.219 127.943 120.570 0.256 0.000 2.297 144 I HA 0.341 4.511 4.170 0.000 0.000 0.291 144 I C 0.153 176.365 176.117 0.157 0.000 1.033 144 I CA -0.450 60.983 61.300 0.222 0.000 1.253 144 I CB 0.928 38.978 38.000 0.083 0.000 1.396 144 I HN 0.362 nan 8.210 nan 0.000 0.476 145 I N 5.784 126.472 120.570 0.197 0.000 2.529 145 I HA 0.222 4.392 4.170 0.000 0.000 0.284 145 I C 0.873 177.053 176.117 0.106 0.000 1.082 145 I CA 0.381 61.784 61.300 0.172 0.000 1.406 145 I CB 1.221 39.349 38.000 0.214 0.000 1.405 145 I HN 0.760 nan 8.210 nan 0.000 0.548 146 A N 3.866 126.733 122.820 0.079 0.000 2.515 146 A HA 0.204 4.524 4.320 0.000 0.000 0.253 146 A C 0.481 178.099 177.584 0.057 0.000 0.863 146 A CA -0.283 51.782 52.037 0.047 0.000 1.124 146 A CB -0.317 18.693 19.000 0.018 0.000 1.214 146 A HN 0.722 nan 8.150 nan 0.000 0.470 147 T N -2.811 111.794 114.554 0.085 0.000 2.663 147 T HA 0.457 4.807 4.350 0.000 0.000 0.325 147 T C 1.130 175.898 174.700 0.112 0.000 1.059 147 T CA 0.552 62.720 62.100 0.113 0.000 1.039 147 T CB 1.038 69.991 68.868 0.142 0.000 0.996 147 T HN 0.710 nan 8.240 nan 0.000 0.539 148 G N 0.104 108.993 108.800 0.148 0.000 2.968 148 G HA2 0.592 4.552 3.960 0.000 0.000 0.206 148 G HA3 0.592 4.552 3.960 0.000 0.000 0.206 148 G C 0.064 175.042 174.900 0.130 0.000 2.051 148 G CA 0.085 45.242 45.100 0.095 0.000 0.773 148 G HN 1.461 nan 8.290 nan 0.000 0.741 149 S N -1.489 114.272 115.700 0.101 0.000 2.688 149 S HA 0.653 5.123 4.470 0.000 0.000 0.275 149 S C -1.860 172.753 174.600 0.021 0.000 1.175 149 S CA -0.416 57.849 58.200 0.109 0.000 0.818 149 S CB 2.517 65.741 63.200 0.039 0.000 1.157 149 S HN 0.643 nan 8.310 nan 0.000 0.482 150 D N -1.143 119.275 120.400 0.030 0.000 2.692 150 D HA 0.504 5.144 4.640 0.000 0.000 0.290 150 D C -0.308 175.989 176.300 -0.005 0.000 1.281 150 D CA -0.466 53.495 54.000 -0.065 0.000 0.804 150 D CB 1.586 42.263 40.800 -0.204 0.000 1.331 150 D HN 0.560 nan 8.370 nan 0.000 0.432 151 V N 0.705 120.603 119.914 -0.026 0.000 3.840 151 V HA 0.071 4.191 4.120 0.000 0.000 0.300 151 V C 0.663 176.775 176.094 0.030 0.000 1.124 151 V CA 0.543 62.845 62.300 0.003 0.000 1.229 151 V CB 0.182 32.002 31.823 -0.005 0.000 1.114 151 V HN 0.617 nan 8.190 nan 0.000 0.491 152 K N -0.215 120.204 120.400 0.031 0.000 2.435 152 K HA 0.521 4.842 4.320 0.000 0.000 0.251 152 K C 0.262 176.880 176.600 0.030 0.000 0.954 152 K CA -0.345 55.963 56.287 0.036 0.000 0.820 152 K CB 2.065 34.585 32.500 0.034 0.000 1.292 152 K HN 0.715 nan 8.250 nan 0.000 0.436 153 S N 1.734 117.451 115.700 0.028 0.000 2.278 153 S HA 0.391 4.862 4.470 0.000 0.000 0.218 153 S C -0.456 174.153 174.600 0.015 0.000 1.345 153 S CA 0.401 58.614 58.200 0.022 0.000 1.006 153 S CB -0.112 63.101 63.200 0.020 0.000 0.811 153 S HN 0.544 nan 8.310 nan 0.000 0.459 154 L N -0.798 120.431 121.223 0.010 0.000 4.177 154 L HA 0.176 4.517 4.340 0.000 0.000 0.196 154 L C -2.695 174.182 176.870 0.012 0.000 1.035 154 L CA -0.370 54.474 54.840 0.007 0.000 0.999 154 L CB 0.475 42.542 42.059 0.015 0.000 1.332 154 L HN 0.507 nan 8.230 nan 0.000 0.353 155 P HA 0.383 nan 4.420 nan 0.000 0.212 155 P C 0.289 177.603 177.300 0.022 0.000 1.816 155 P CA 0.763 63.874 63.100 0.018 0.000 0.944 155 P CB 0.076 31.788 31.700 0.021 0.000 1.896 156 G N -0.448 108.363 108.800 0.019 0.000 4.706 156 G HA2 0.057 4.017 3.960 0.000 0.000 0.223 156 G HA3 0.057 4.017 3.960 0.000 0.000 0.223 156 G C -0.467 174.441 174.900 0.015 0.000 0.812 156 G CA -0.308 44.803 45.100 0.018 0.000 1.222 156 G HN 0.187 nan 8.290 nan 0.000 0.732 157 V N 0.679 120.601 119.914 0.014 0.000 2.785 157 V HA 0.764 4.884 4.120 0.000 0.000 0.300 157 V C 0.656 176.755 176.094 0.009 0.000 1.062 157 V CA 0.206 62.514 62.300 0.012 0.000 1.029 157 V CB 1.664 33.496 31.823 0.015 0.000 1.024 157 V HN 0.243 nan 8.190 nan 0.000 0.477 158 T N 3.674 118.232 114.554 0.006 0.000 4.099 158 T HA 0.203 4.553 4.350 0.000 0.000 0.216 158 T C 0.001 174.701 174.700 0.001 0.000 0.945 158 T CA -0.390 61.712 62.100 0.003 0.000 1.581 158 T CB -0.246 68.621 68.868 -0.002 0.000 0.752 158 T HN 0.363 nan 8.240 nan 0.000 0.623 159 I N 3.909 124.482 120.570 0.005 0.000 3.333 159 I HA 0.025 4.195 4.170 0.000 0.000 0.320 159 I C 0.227 176.344 176.117 -0.000 0.000 1.031 159 I CA 0.681 61.983 61.300 0.003 0.000 2.846 159 I CB -1.908 36.097 38.000 0.009 0.000 1.782 159 I HN 0.519 nan 8.210 nan 0.000 1.310 160 D N 2.114 122.511 120.400 -0.005 0.000 2.469 160 D HA 0.202 4.843 4.640 0.000 0.000 0.251 160 D C 0.624 176.916 176.300 -0.014 0.000 1.173 160 D CA -0.731 53.265 54.000 -0.008 0.000 0.882 160 D CB 1.303 42.099 40.800 -0.007 0.000 1.129 160 D HN 0.356 nan 8.370 nan 0.000 0.549 161 E N 1.910 122.102 120.200 -0.014 0.000 3.620 161 E HA -0.430 3.920 4.350 0.000 0.000 0.491 161 E C 0.642 177.225 176.600 -0.028 0.000 1.639 161 E CA 2.023 58.412 56.400 -0.018 0.000 1.210 161 E CB 0.011 29.702 29.700 -0.015 0.000 1.098 161 E HN 0.294 nan 8.360 nan 0.000 0.362 162 K N 0.161 120.541 120.400 -0.033 0.000 2.314 162 K HA -0.000 4.320 4.320 0.000 0.000 0.198 162 K C 1.810 178.375 176.600 -0.058 0.000 1.045 162 K CA 1.186 57.444 56.287 -0.049 0.000 0.988 162 K CB -0.177 32.294 32.500 -0.048 0.000 0.783 162 K HN 0.132 nan 8.250 nan 0.000 0.484 163 K N 0.819 121.193 120.400 -0.044 0.000 2.007 163 K HA 0.078 4.399 4.320 0.000 0.000 0.206 163 K C 0.309 176.880 176.600 -0.049 0.000 1.047 163 K CA 1.069 57.330 56.287 -0.044 0.000 0.937 163 K CB 0.279 32.762 32.500 -0.030 0.000 0.718 163 K HN -0.016 nan 8.250 nan 0.000 0.438 164 I N 1.771 122.318 120.570 -0.040 0.000 2.478 164 I HA 0.221 4.391 4.170 0.000 0.000 0.287 164 I C -0.657 175.439 176.117 -0.034 0.000 1.042 164 I CA -1.324 59.954 61.300 -0.036 0.000 1.067 164 I CB 2.047 40.034 38.000 -0.021 0.000 1.233 164 I HN -0.101 nan 8.210 nan 0.000 0.431 165 V N 2.511 122.401 119.914 -0.040 0.000 3.211 165 V HA 0.787 4.907 4.120 0.000 0.000 0.319 165 V C 0.282 176.369 176.094 -0.011 0.000 1.096 165 V CA -0.297 61.984 62.300 -0.030 0.000 1.029 165 V CB 1.565 33.362 31.823 -0.044 0.000 1.137 165 V HN 0.818 nan 8.190 nan 0.000 0.453 166 S N 0.436 116.134 115.700 -0.003 0.000 2.721 166 S HA 0.459 4.929 4.470 0.000 0.000 0.296 166 S C 1.181 175.794 174.600 0.020 0.000 1.093 166 S CA 0.096 58.300 58.200 0.007 0.000 0.959 166 S CB 0.794 63.993 63.200 -0.002 0.000 1.301 166 S HN 0.881 nan 8.310 nan 0.000 0.550 167 S N 1.512 117.226 115.700 0.022 0.000 2.344 167 S HA -0.100 4.370 4.470 0.000 0.000 0.217 167 S C 2.073 176.695 174.600 0.037 0.000 1.033 167 S CA 1.956 60.177 58.200 0.035 0.000 1.017 167 S CB -1.372 61.840 63.200 0.019 0.000 0.941 167 S HN 0.837 nan 8.310 nan 0.000 0.430 168 T N 1.936 116.499 114.554 0.015 0.000 2.624 168 T HA -0.143 4.208 4.350 0.000 0.000 0.268 168 T C 2.061 176.778 174.700 0.030 0.000 1.041 168 T CA 1.510 63.619 62.100 0.015 0.000 1.159 168 T CB -1.282 67.582 68.868 -0.007 0.000 0.863 168 T HN 0.543 nan 8.240 nan 0.000 0.434 169 G N 1.516 110.325 108.800 0.015 0.000 2.491 169 G HA2 -0.127 3.834 3.960 0.000 0.000 0.218 169 G HA3 -0.127 3.834 3.960 0.000 0.000 0.218 169 G C 1.908 176.824 174.900 0.027 0.000 1.180 169 G CA 1.192 46.296 45.100 0.006 0.000 0.774 169 G HN 0.652 nan 8.290 nan 0.000 0.562 170 A N 0.445 123.291 122.820 0.043 0.000 1.948 170 A HA 0.015 4.335 4.320 0.000 0.000 0.220 170 A C 2.323 180.098 177.584 0.320 0.000 1.177 170 A CA 1.452 53.555 52.037 0.110 0.000 0.636 170 A CB -0.385 18.698 19.000 0.140 0.000 0.815 170 A HN 0.397 nan 8.150 nan 0.000 0.449 171 L N -1.823 119.531 121.223 0.219 0.000 2.599 171 L HA 0.147 4.488 4.340 0.000 0.000 0.230 171 L C 1.398 178.390 176.870 0.204 0.000 1.141 171 L CA 0.528 55.496 54.840 0.214 0.000 0.877 171 L CB -0.058 42.061 42.059 0.100 0.000 1.009 171 L HN 0.418 nan 8.230 nan 0.000 0.447 172 A N -0.254 122.684 122.820 0.196 0.000 2.676 172 A HA 0.430 4.750 4.320 0.000 0.000 0.258 172 A C 0.272 177.928 177.584 0.119 0.000 0.898 172 A CA -0.500 51.623 52.037 0.144 0.000 1.087 172 A CB 0.030 19.071 19.000 0.069 0.000 1.214 172 A HN 0.101 nan 8.150 nan 0.000 0.474 173 L N 0.018 121.328 121.223 0.145 0.000 2.456 173 L HA 0.298 4.639 4.340 0.000 0.000 0.246 173 L C 1.332 178.236 176.870 0.056 0.000 1.238 173 L CA 0.507 55.325 54.840 -0.037 0.000 0.826 173 L CB 0.462 42.289 42.059 -0.387 0.000 1.150 173 L HN 0.458 nan 8.230 nan 0.000 0.514 174 S N -1.466 114.232 115.700 -0.004 0.000 2.941 174 S HA 0.369 4.839 4.470 0.000 0.000 0.248 174 S C -0.392 174.213 174.600 0.009 0.000 0.962 174 S CA -0.593 57.626 58.200 0.031 0.000 1.092 174 S CB 0.121 63.328 63.200 0.012 0.000 1.113 174 S HN 0.708 nan 8.310 nan 0.000 0.512 175 E N 1.153 121.347 120.200 -0.010 0.000 3.397 175 E HA 0.152 4.502 4.350 0.000 0.000 0.380 175 E C -1.360 175.196 176.600 -0.073 0.000 0.989 175 E CA -0.439 55.946 56.400 -0.025 0.000 0.783 175 E CB 0.761 30.429 29.700 -0.054 0.000 1.334 175 E HN 0.482 nan 8.360 nan 0.000 0.457 176 I N 6.334 126.932 120.570 0.046 0.000 2.769 176 I HA 0.048 4.218 4.170 0.000 0.000 0.285 176 I C -1.659 174.434 176.117 -0.039 0.000 1.173 176 I CA -0.881 60.469 61.300 0.084 0.000 1.389 176 I CB -0.232 37.862 38.000 0.158 0.000 1.404 176 I HN 0.253 nan 8.210 nan 0.000 0.544 177 P HA 0.091 nan 4.420 nan 0.000 0.275 177 P C 0.075 177.343 177.300 -0.054 0.000 1.227 177 P CA -0.466 62.559 63.100 -0.126 0.000 0.781 177 P CB 1.329 32.903 31.700 -0.211 0.000 0.906 178 K N 1.959 122.336 120.400 -0.039 0.000 1.985 178 K HA -0.042 4.278 4.320 0.000 0.000 0.210 178 K C 0.850 177.442 176.600 -0.014 0.000 1.047 178 K CA 1.519 57.798 56.287 -0.014 0.000 0.932 178 K CB -0.166 32.327 32.500 -0.011 0.000 0.716 178 K HN 0.469 nan 8.250 nan 0.000 0.439 179 K N 0.551 120.934 120.400 -0.029 0.000 2.244 179 K HA 0.294 4.614 4.320 0.000 0.000 0.260 179 K C -1.237 175.333 176.600 -0.050 0.000 0.951 179 K CA -0.570 55.699 56.287 -0.029 0.000 0.826 179 K CB 1.138 33.623 32.500 -0.024 0.000 1.108 179 K HN -0.117 nan 8.250 nan 0.000 0.433 180 L N 3.206 124.400 121.223 -0.049 0.000 2.371 180 L HA 0.627 4.967 4.340 0.000 0.000 0.262 180 L C -1.761 175.077 176.870 -0.055 0.000 1.006 180 L CA -0.682 54.117 54.840 -0.069 0.000 0.818 180 L CB 2.272 44.279 42.059 -0.086 0.000 1.354 180 L HN 0.362 nan 8.230 nan 0.000 0.415 181 V N 3.924 123.804 119.914 -0.056 0.000 2.638 181 V HA 0.599 4.720 4.120 0.000 0.000 0.306 181 V C -0.936 175.135 176.094 -0.040 0.000 1.052 181 V CA -0.670 61.602 62.300 -0.047 0.000 0.885 181 V CB 2.130 33.933 31.823 -0.033 0.000 0.999 181 V HN 0.545 nan 8.190 nan 0.000 0.424 182 V N 5.789 125.679 119.914 -0.039 0.000 2.384 182 V HA 0.424 4.544 4.120 0.000 0.000 0.287 182 V C 0.739 176.834 176.094 0.002 0.000 1.020 182 V CA -0.071 62.220 62.300 -0.015 0.000 0.850 182 V CB 1.465 33.279 31.823 -0.015 0.000 0.987 182 V HN 0.785 nan 8.190 nan 0.000 0.436 183 I N 2.923 123.506 120.570 0.023 0.000 2.188 183 I HA 0.093 4.263 4.170 0.000 0.000 0.237 183 I C 1.893 178.052 176.117 0.070 0.000 1.073 183 I CA 1.340 62.667 61.300 0.045 0.000 1.359 183 I CB -0.141 37.886 38.000 0.045 0.000 1.083 183 I HN 0.799 nan 8.210 nan 0.000 0.412 184 G N -0.052 108.792 108.800 0.073 0.000 2.630 184 G HA2 0.304 4.264 3.960 0.000 0.000 0.236 184 G HA3 0.304 4.264 3.960 0.000 0.000 0.236 184 G C -0.169 174.794 174.900 0.104 0.000 1.248 184 G CA 0.307 45.464 45.100 0.095 0.000 0.844 184 G HN 0.520 nan 8.290 nan 0.000 0.588 185 A N 1.103 123.999 122.820 0.128 0.000 3.176 185 A HA 0.715 5.035 4.320 0.000 0.000 0.265 185 A C 0.693 178.366 177.584 0.148 0.000 0.936 185 A CA 0.432 52.563 52.037 0.157 0.000 1.033 185 A CB 0.136 19.260 19.000 0.207 0.000 1.158 185 A HN 1.288 nan 8.150 nan 0.000 0.485 186 G N -0.905 107.971 108.800 0.126 0.000 3.286 186 G HA2 0.466 4.426 3.960 0.000 0.000 0.166 186 G HA3 0.466 4.426 3.960 0.000 0.000 0.166 186 G C 0.593 175.544 174.900 0.085 0.000 1.155 186 G CA -0.117 45.001 45.100 0.029 0.000 0.871 186 G HN 0.155 nan 8.290 nan 0.000 0.637 187 Y N 0.459 120.822 120.300 0.104 0.000 1.993 187 Y HA -0.116 4.434 4.550 0.001 0.000 0.237 187 Y C 2.898 178.865 175.900 0.112 0.000 1.071 187 Y CA 1.641 59.800 58.100 0.098 0.000 1.046 187 Y CB -1.126 37.379 38.460 0.075 0.000 0.949 187 Y HN 0.184 nan 8.280 nan 0.000 0.497 188 I N 0.346 121.120 120.570 0.339 0.000 2.181 188 I HA -0.371 3.799 4.170 0.000 0.000 0.247 188 I C 2.633 178.851 176.117 0.169 0.000 1.081 188 I CA 1.745 63.166 61.300 0.201 0.000 1.340 188 I CB -1.184 36.902 38.000 0.144 0.000 1.036 188 I HN 0.512 nan 8.210 nan 0.000 0.417 189 G N 1.147 110.048 108.800 0.168 0.000 2.459 189 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 189 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 189 G C 1.660 176.628 174.900 0.114 0.000 1.183 189 G CA 0.630 45.806 45.100 0.126 0.000 0.776 189 G HN 0.302 nan 8.290 nan 0.000 0.552 190 L N 0.242 121.552 121.223 0.144 0.000 2.079 190 L HA -0.111 4.229 4.340 0.000 0.000 0.210 190 L C 2.916 179.864 176.870 0.130 0.000 1.081 190 L CA 1.290 56.214 54.840 0.140 0.000 0.752 190 L CB -0.485 41.727 42.059 0.255 0.000 0.896 190 L HN 0.349 nan 8.230 nan 0.000 0.433 191 E N -0.252 120.040 120.200 0.153 0.000 2.031 191 E HA -0.222 4.128 4.350 0.000 0.000 0.193 191 E C 2.309 178.970 176.600 0.101 0.000 0.994 191 E CA 1.245 57.724 56.400 0.132 0.000 0.800 191 E CB -0.083 29.707 29.700 0.150 0.000 0.752 191 E HN 0.385 nan 8.360 nan 0.000 0.447 192 M N -0.006 119.671 119.600 0.128 0.000 2.117 192 M HA -0.055 4.426 4.480 0.000 0.000 0.262 192 M C 2.517 178.944 176.300 0.212 0.000 1.065 192 M CA 1.444 56.857 55.300 0.188 0.000 1.114 192 M CB -1.655 31.089 32.600 0.239 0.000 1.361 192 M HN 0.174 nan 8.290 nan 0.000 0.408 193 G N -0.642 108.237 108.800 0.132 0.000 2.450 193 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 193 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 193 G C 1.904 176.839 174.900 0.058 0.000 1.130 193 G CA 1.386 46.532 45.100 0.078 0.000 0.760 193 G HN 0.479 nan 8.290 nan 0.000 0.557 194 S N -0.900 114.825 115.700 0.042 0.000 2.348 194 S HA -0.011 4.459 4.470 0.000 0.000 0.219 194 S C 2.548 177.140 174.600 -0.014 0.000 1.033 194 S CA 0.815 59.019 58.200 0.008 0.000 0.974 194 S CB -0.255 62.956 63.200 0.018 0.000 0.868 194 S HN 0.146 nan 8.310 nan 0.000 0.459 195 V N 0.611 120.496 119.914 -0.049 0.000 2.220 195 V HA -0.263 3.858 4.120 0.000 0.000 0.250 195 V C 1.933 177.870 176.094 -0.261 0.000 1.056 195 V CA 2.226 64.402 62.300 -0.206 0.000 1.016 195 V CB -0.856 30.743 31.823 -0.374 0.000 0.639 195 V HN 0.669 nan 8.190 nan 0.000 0.446 196 W N 0.182 121.483 121.300 0.002 0.000 2.402 196 W HA 0.053 4.713 4.660 -0.000 0.000 0.286 196 W C 2.482 179.000 176.519 -0.003 0.000 1.221 196 W CA 0.922 58.263 57.345 -0.007 0.000 1.257 196 W CB -0.982 28.468 29.460 -0.016 0.000 1.120 196 W HN 0.318 nan 8.180 nan 0.000 0.551 197 G N 0.612 109.513 108.800 0.170 0.000 2.422 197 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 197 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 197 G C 1.532 176.486 174.900 0.091 0.000 1.146 197 G CA 0.800 45.961 45.100 0.100 0.000 0.769 197 G HN 0.189 nan 8.290 nan 0.000 0.547 198 R N -0.265 120.275 120.500 0.068 0.000 2.064 198 R HA 0.044 4.384 4.340 0.000 0.000 0.228 198 R C 2.396 178.839 176.300 0.238 0.000 1.144 198 R CA 0.978 57.153 56.100 0.126 0.000 0.932 198 R CB -0.581 29.767 30.300 0.081 0.000 0.833 198 R HN 0.149 nan 8.270 nan 0.000 0.429 199 I N -0.264 120.378 120.570 0.119 0.000 2.367 199 I HA -0.260 3.910 4.170 0.000 0.000 0.256 199 I C 1.607 177.744 176.117 0.034 0.000 1.132 199 I CA 2.271 63.559 61.300 -0.021 0.000 1.397 199 I CB -0.921 37.027 38.000 -0.086 0.000 1.074 199 I HN 0.694 nan 8.210 nan 0.000 0.435 200 G N -1.635 107.245 108.800 0.134 0.000 3.246 200 G HA2 -0.139 3.822 3.960 0.000 0.000 0.218 200 G HA3 -0.139 3.822 3.960 0.000 0.000 0.218 200 G C 0.446 175.411 174.900 0.108 0.000 0.978 200 G CA 0.137 45.310 45.100 0.122 0.000 0.825 200 G HN 0.316 nan 8.290 nan 0.000 0.546 201 S N 0.434 116.213 115.700 0.131 0.000 2.584 201 S HA 0.439 4.909 4.470 0.000 0.000 0.270 201 S C -0.006 174.635 174.600 0.068 0.000 1.346 201 S CA 0.012 58.269 58.200 0.096 0.000 1.018 201 S CB 1.795 65.073 63.200 0.130 0.000 0.899 201 S HN 0.414 nan 8.310 nan 0.000 0.542 202 E N 1.590 121.810 120.200 0.034 0.000 2.073 202 E HA 0.427 4.777 4.350 0.000 0.000 0.269 202 E C -0.520 176.079 176.600 -0.002 0.000 0.917 202 E CA -0.628 55.783 56.400 0.019 0.000 0.757 202 E CB 0.780 30.488 29.700 0.012 0.000 1.111 202 E HN 0.485 nan 8.360 nan 0.000 0.410 203 V N 1.960 121.866 119.914 -0.013 0.000 3.096 203 V HA 0.822 4.942 4.120 0.000 0.000 0.319 203 V C -0.366 175.678 176.094 -0.084 0.000 1.082 203 V CA -0.043 62.231 62.300 -0.045 0.000 1.022 203 V CB 1.778 33.574 31.823 -0.045 0.000 1.103 203 V HN 0.719 nan 8.190 nan 0.000 0.455 204 T N 0.628 115.117 114.554 -0.108 0.000 3.172 204 T HA 0.619 4.969 4.350 0.000 0.000 0.320 204 T C -0.923 173.684 174.700 -0.155 0.000 1.085 204 T CA -0.394 61.626 62.100 -0.133 0.000 1.052 204 T CB 0.899 69.729 68.868 -0.064 0.000 1.107 204 T HN 1.460 nan 8.240 nan 0.000 0.458 205 V N 2.153 121.911 119.914 -0.259 0.000 2.427 205 V HA 0.758 4.878 4.120 0.000 0.000 0.286 205 V C 0.032 176.106 176.094 -0.033 0.000 1.034 205 V CA -0.921 61.263 62.300 -0.192 0.000 0.893 205 V CB 1.410 33.002 31.823 -0.384 0.000 0.982 205 V HN 0.827 nan 8.190 nan 0.000 0.452 206 V N 3.477 123.403 119.914 0.020 0.000 2.326 206 V HA 0.495 4.616 4.120 0.000 0.000 0.281 206 V C -0.178 175.975 176.094 0.099 0.000 1.015 206 V CA -0.222 62.115 62.300 0.061 0.000 0.823 206 V CB 1.175 33.024 31.823 0.043 0.000 1.009 206 V HN 1.023 nan 8.190 nan 0.000 0.436 207 E N 2.491 122.767 120.200 0.127 0.000 2.207 207 E HA 0.416 4.766 4.350 0.000 0.000 0.270 207 E C 0.024 176.717 176.600 0.154 0.000 0.927 207 E CA -0.663 55.830 56.400 0.154 0.000 0.799 207 E CB 1.579 31.378 29.700 0.165 0.000 1.172 207 E HN 0.370 nan 8.360 nan 0.000 0.404 208 F N 2.649 122.628 119.950 0.049 0.000 2.416 208 F HA 0.406 4.934 4.527 0.001 0.000 0.296 208 F C 0.613 176.434 175.800 0.035 0.000 1.099 208 F CA 0.636 58.659 58.000 0.038 0.000 1.427 208 F CB 0.057 39.078 39.000 0.035 0.000 1.079 208 F HN 0.491 nan 8.300 nan 0.000 0.536 209 A N -0.005 122.985 122.820 0.283 0.000 2.386 209 A HA 0.319 4.639 4.320 0.000 0.000 0.248 209 A C 1.542 179.168 177.584 0.071 0.000 1.082 209 A CA 0.282 52.432 52.037 0.190 0.000 0.789 209 A CB 0.001 19.095 19.000 0.156 0.000 1.025 209 A HN 0.468 nan 8.150 nan 0.000 0.490 210 S N 0.500 116.229 115.700 0.048 0.000 2.370 210 S HA -0.082 4.388 4.470 0.000 0.000 0.226 210 S C 0.528 175.127 174.600 -0.002 0.000 1.033 210 S CA 1.452 59.657 58.200 0.008 0.000 1.011 210 S CB -0.294 62.913 63.200 0.011 0.000 0.852 210 S HN 0.733 nan 8.310 nan 0.000 0.457 211 E N 0.530 120.735 120.200 0.008 0.000 2.416 211 E HA 0.507 4.857 4.350 0.000 0.000 0.273 211 E C -0.388 176.213 176.600 0.003 0.000 0.935 211 E CA -0.938 55.451 56.400 -0.018 0.000 0.784 211 E CB 2.000 31.686 29.700 -0.023 0.000 1.301 211 E HN 0.471 nan 8.360 nan 0.000 0.454 212 I N -1.842 118.712 120.570 -0.027 0.000 2.474 212 I HA 0.308 4.478 4.170 0.000 0.000 0.287 212 I C 0.207 176.341 176.117 0.029 0.000 1.048 212 I CA -0.945 60.376 61.300 0.035 0.000 1.383 212 I CB 0.588 38.603 38.000 0.025 0.000 1.412 212 I HN 0.185 nan 8.210 nan 0.000 0.531 213 V N 5.213 125.131 119.914 0.007 0.000 5.574 213 V HA -0.162 3.958 4.120 0.000 0.000 0.296 213 V C -1.035 175.017 176.094 -0.070 0.000 0.678 213 V CA 0.411 62.655 62.300 -0.093 0.000 1.093 213 V CB -1.616 30.153 31.823 -0.091 0.000 1.279 213 V HN 0.933 nan 8.190 nan 0.000 0.446 214 P HA -0.169 nan 4.420 nan 0.000 0.217 214 P C 1.540 178.828 177.300 -0.019 0.000 1.150 214 P CA 2.123 65.213 63.100 -0.017 0.000 0.832 214 P CB 0.048 31.753 31.700 0.008 0.000 0.787 215 T N -4.254 110.276 114.554 -0.040 0.000 3.160 215 T HA 0.058 4.409 4.350 0.000 0.000 0.257 215 T C 0.919 175.606 174.700 -0.022 0.000 1.147 215 T CA -0.135 61.957 62.100 -0.014 0.000 1.064 215 T CB -0.798 68.075 68.868 0.009 0.000 0.949 215 T HN -0.004 nan 8.240 nan 0.000 0.526 216 M N 2.750 122.324 119.600 -0.044 0.000 2.216 216 M HA 0.189 4.669 4.480 0.000 0.000 0.356 216 M C -0.125 176.192 176.300 0.028 0.000 1.205 216 M CA -0.596 54.687 55.300 -0.028 0.000 1.122 216 M CB 0.857 33.415 32.600 -0.069 0.000 1.571 216 M HN 0.129 nan 8.290 nan 0.000 0.464 217 D N 4.153 124.613 120.400 0.101 0.000 2.426 217 D HA -0.005 4.636 4.640 0.000 0.000 0.261 217 D C 0.862 177.176 176.300 0.024 0.000 1.245 217 D CA 0.565 54.612 54.000 0.078 0.000 0.917 217 D CB 0.930 41.789 40.800 0.099 0.000 1.123 217 D HN 0.814 nan 8.370 nan 0.000 0.508 218 A N 5.474 128.296 122.820 0.003 0.000 1.883 218 A HA -0.344 3.976 4.320 0.000 0.000 0.232 218 A C 1.976 179.562 177.584 0.004 0.000 1.671 218 A CA 2.349 54.386 52.037 0.000 0.000 0.748 218 A CB -0.932 18.064 19.000 -0.007 0.000 0.850 218 A HN 0.850 nan 8.150 nan 0.000 0.488 219 E N -1.114 119.081 120.200 -0.008 0.000 2.065 219 E HA -0.229 4.122 4.350 0.000 0.000 0.201 219 E C 1.989 178.601 176.600 0.019 0.000 1.016 219 E CA 1.711 58.110 56.400 -0.002 0.000 0.818 219 E CB -0.220 29.470 29.700 -0.016 0.000 0.749 219 E HN 0.595 nan 8.360 nan 0.000 0.453 220 I N 0.666 121.252 120.570 0.027 0.000 2.226 220 I HA -0.254 3.916 4.170 0.000 0.000 0.245 220 I C 2.613 178.790 176.117 0.099 0.000 1.100 220 I CA 1.316 62.653 61.300 0.062 0.000 1.374 220 I CB -1.232 36.809 38.000 0.067 0.000 1.057 220 I HN 0.203 nan 8.210 nan 0.000 0.413 221 R N 1.584 122.131 120.500 0.079 0.000 2.083 221 R HA -0.197 4.143 4.340 0.000 0.000 0.237 221 R C 2.308 178.662 176.300 0.091 0.000 1.137 221 R CA 1.597 57.767 56.100 0.117 0.000 0.951 221 R CB -0.073 30.260 30.300 0.054 0.000 0.851 221 R HN 0.267 nan 8.270 nan 0.000 0.434 222 K N 0.210 120.631 120.400 0.035 0.000 2.032 222 K HA -0.271 4.049 4.320 0.000 0.000 0.218 222 K C 2.341 178.943 176.600 0.003 0.000 1.054 222 K CA 2.461 58.747 56.287 -0.001 0.000 0.941 222 K CB -0.234 32.265 32.500 -0.003 0.000 0.720 222 K HN 0.419 nan 8.250 nan 0.000 0.449 223 Q N -0.511 119.314 119.800 0.042 0.000 2.123 223 Q HA -0.138 4.202 4.340 0.000 0.000 0.199 223 Q C 2.036 178.080 176.000 0.074 0.000 0.966 223 Q CA 1.093 56.924 55.803 0.048 0.000 0.845 223 Q CB -0.154 28.622 28.738 0.064 0.000 0.907 223 Q HN 0.258 nan 8.270 nan 0.000 0.439 224 F N 1.957 121.895 119.950 -0.021 0.000 2.095 224 F HA -0.293 4.235 4.527 0.001 0.000 0.298 224 F C 2.371 178.155 175.800 -0.026 0.000 1.104 224 F CA 2.078 60.068 58.000 -0.016 0.000 1.232 224 F CB -0.452 38.537 39.000 -0.018 0.000 0.987 224 F HN 0.054 nan 8.300 nan 0.000 0.475 225 Q N 0.216 119.843 119.800 -0.289 0.000 2.030 225 Q HA -0.285 4.055 4.340 0.000 0.000 0.204 225 Q C 2.567 178.387 176.000 -0.300 0.000 0.986 225 Q CA 2.040 57.574 55.803 -0.450 0.000 0.843 225 Q CB -0.392 28.085 28.738 -0.435 0.000 0.904 225 Q HN 0.453 nan 8.270 nan 0.000 0.420 226 R N -0.274 120.122 120.500 -0.174 0.000 2.117 226 R HA -0.160 4.180 4.340 0.000 0.000 0.243 226 R C 2.474 178.724 176.300 -0.083 0.000 1.143 226 R CA 1.632 57.673 56.100 -0.098 0.000 0.968 226 R CB -0.325 29.942 30.300 -0.055 0.000 0.863 226 R HN 0.202 nan 8.270 nan 0.000 0.444 227 S N 0.184 115.819 115.700 -0.108 0.000 2.338 227 S HA -0.054 4.416 4.470 0.000 0.000 0.218 227 S C 1.872 176.406 174.600 -0.110 0.000 1.032 227 S CA 1.065 59.216 58.200 -0.082 0.000 0.999 227 S CB -0.219 62.952 63.200 -0.048 0.000 0.905 227 S HN 0.359 nan 8.310 nan 0.000 0.439 228 L N 1.292 122.384 121.223 -0.219 0.000 2.189 228 L HA -0.147 4.193 4.340 0.000 0.000 0.214 228 L C 2.662 179.546 176.870 0.024 0.000 1.097 228 L CA 1.566 56.337 54.840 -0.116 0.000 0.764 228 L CB -0.522 41.487 42.059 -0.084 0.000 0.900 228 L HN 0.510 nan 8.230 nan 0.000 0.436 229 E N 0.370 120.590 120.200 0.034 0.000 2.150 229 E HA -0.199 4.151 4.350 0.000 0.000 0.193 229 E C 1.983 178.602 176.600 0.032 0.000 0.985 229 E CA 0.944 57.390 56.400 0.077 0.000 0.814 229 E CB 0.226 29.943 29.700 0.028 0.000 0.752 229 E HN 0.445 nan 8.360 nan 0.000 0.466 230 K N -0.137 120.265 120.400 0.003 0.000 2.314 230 K HA -0.015 4.305 4.320 0.000 0.000 0.198 230 K C 1.844 178.441 176.600 -0.005 0.000 1.045 230 K CA 0.455 56.744 56.287 0.005 0.000 0.988 230 K CB 0.216 32.718 32.500 0.005 0.000 0.783 230 K HN 0.114 nan 8.250 nan 0.000 0.484 231 Q N -0.375 119.408 119.800 -0.028 0.000 2.515 231 Q HA 0.026 4.366 4.340 0.000 0.000 0.212 231 Q C 0.901 176.877 176.000 -0.039 0.000 0.970 231 Q CA 0.781 56.547 55.803 -0.061 0.000 0.941 231 Q CB 0.486 29.161 28.738 -0.105 0.000 0.998 231 Q HN 0.507 nan 8.270 nan 0.000 0.518 232 G N -0.201 108.591 108.800 -0.013 0.000 2.255 232 G HA2 -0.201 3.759 3.960 0.000 0.000 0.196 232 G HA3 -0.201 3.759 3.960 0.000 0.000 0.196 232 G C 0.185 175.073 174.900 -0.021 0.000 0.998 232 G CA -0.452 44.645 45.100 -0.006 0.000 0.656 232 G HN 0.136 nan 8.290 nan 0.000 0.490 233 M N 0.553 120.125 119.600 -0.048 0.000 2.242 233 M HA 0.429 4.909 4.480 0.000 0.000 0.344 233 M C 0.271 176.534 176.300 -0.062 0.000 1.140 233 M CA 0.218 55.438 55.300 -0.134 0.000 1.160 233 M CB 1.238 33.634 32.600 -0.341 0.000 1.491 233 M HN 0.158 nan 8.290 nan 0.000 0.459 234 K N 2.600 122.939 120.400 -0.100 0.000 2.483 234 K HA 0.459 4.779 4.320 0.000 0.000 0.256 234 K C -1.704 174.904 176.600 0.012 0.000 0.961 234 K CA -0.346 55.956 56.287 0.025 0.000 0.873 234 K CB 0.826 33.335 32.500 0.016 0.000 1.107 234 K HN 0.356 nan 8.250 nan 0.000 0.432 235 F N 2.370 122.308 119.950 -0.020 0.000 2.371 235 F HA 0.391 4.918 4.527 -0.000 0.000 0.329 235 F C 0.412 176.205 175.800 -0.012 0.000 1.107 235 F CA -0.351 57.640 58.000 -0.015 0.000 1.137 235 F CB 1.172 40.159 39.000 -0.021 0.000 1.214 235 F HN 0.308 nan 8.300 nan 0.000 0.536 236 K N 2.766 123.278 120.400 0.188 0.000 2.545 236 K HA 0.647 4.967 4.320 0.000 0.000 0.252 236 K C -1.525 175.127 176.600 0.086 0.000 0.948 236 K CA -0.303 56.040 56.287 0.095 0.000 0.827 236 K CB 1.152 33.683 32.500 0.052 0.000 1.128 236 K HN 0.483 nan 8.250 nan 0.000 0.429 237 L N 2.154 123.404 121.223 0.046 0.000 2.301 237 L HA 0.508 4.848 4.340 0.000 0.000 0.264 237 L C 0.625 177.464 176.870 -0.051 0.000 1.016 237 L CA -1.005 53.843 54.840 0.013 0.000 0.821 237 L CB 1.490 43.555 42.059 0.010 0.000 1.346 237 L HN 0.641 nan 8.230 nan 0.000 0.429 238 K N -1.308 119.023 120.400 -0.114 0.000 3.547 238 K HA -0.178 4.142 4.320 0.000 0.000 0.309 238 K C -0.014 176.415 176.600 -0.285 0.000 1.324 238 K CA 1.335 57.494 56.287 -0.214 0.000 0.988 238 K CB -0.927 31.494 32.500 -0.131 0.000 1.261 238 K HN 1.004 nan 8.250 nan 0.000 0.444 239 T N -2.082 112.353 114.554 -0.199 0.000 2.907 239 T HA 0.734 5.085 4.350 0.000 0.000 0.290 239 T C -0.711 173.961 174.700 -0.046 0.000 1.066 239 T CA -0.827 61.190 62.100 -0.138 0.000 1.012 239 T CB 3.003 71.840 68.868 -0.052 0.000 1.184 239 T HN 0.228 nan 8.240 nan 0.000 0.522 240 K N 0.211 120.629 120.400 0.029 0.000 2.555 240 K HA 0.618 4.938 4.320 0.000 0.000 0.279 240 K C -1.860 174.793 176.600 0.087 0.000 0.986 240 K CA -0.955 55.413 56.287 0.133 0.000 0.880 240 K CB 2.472 35.159 32.500 0.312 0.000 1.474 240 K HN 0.552 nan 8.250 nan 0.000 0.433 241 V N 2.906 122.871 119.914 0.085 0.000 2.370 241 V HA 0.200 4.320 4.120 0.000 0.000 0.279 241 V C 0.661 176.788 176.094 0.054 0.000 1.029 241 V CA -0.516 61.817 62.300 0.056 0.000 0.870 241 V CB 1.177 33.026 31.823 0.043 0.000 0.984 241 V HN 0.676 nan 8.190 nan 0.000 0.451 242 V N 3.458 123.399 119.914 0.044 0.000 3.085 242 V HA 0.339 4.459 4.120 0.000 0.000 0.245 242 V C 1.206 177.316 176.094 0.027 0.000 1.114 242 V CA 1.149 63.472 62.300 0.039 0.000 1.108 242 V CB 0.607 32.453 31.823 0.038 0.000 0.798 242 V HN 0.891 nan 8.190 nan 0.000 0.471 243 G N -0.193 108.620 108.800 0.022 0.000 2.461 243 G HA2 0.598 4.559 3.960 0.000 0.000 0.323 243 G HA3 0.598 4.559 3.960 0.000 0.000 0.323 243 G C -1.056 173.852 174.900 0.013 0.000 1.229 243 G CA -0.127 44.982 45.100 0.016 0.000 0.941 243 G HN -0.006 nan 8.290 nan 0.000 0.477 244 V N 0.730 120.650 119.914 0.010 0.000 3.271 244 V HA 0.805 4.925 4.120 0.000 0.000 0.305 244 V C -0.774 175.321 176.094 0.003 0.000 1.303 244 V CA -0.744 61.560 62.300 0.006 0.000 1.038 244 V CB 2.289 34.116 31.823 0.006 0.000 1.197 244 V HN 0.819 nan 8.190 nan 0.000 0.478 245 D N -1.342 119.057 120.400 -0.001 0.000 2.484 245 D HA 0.162 4.802 4.640 0.000 0.000 0.223 245 D C 0.030 176.326 176.300 -0.006 0.000 1.350 245 D CA -0.021 53.977 54.000 -0.003 0.000 0.940 245 D CB 0.423 41.221 40.800 -0.003 0.000 1.525 245 D HN 0.505 nan 8.370 nan 0.000 0.504 246 T N 0.109 114.660 114.554 -0.006 0.000 3.308 246 T HA 0.017 4.367 4.350 0.000 0.000 0.255 246 T C 1.063 175.758 174.700 -0.009 0.000 1.162 246 T CA 0.012 62.107 62.100 -0.009 0.000 1.031 246 T CB -0.030 68.834 68.868 -0.008 0.000 0.973 246 T HN 0.299 nan 8.240 nan 0.000 0.544 247 S N 1.624 117.320 115.700 -0.007 0.000 2.962 247 S HA 0.410 4.880 4.470 0.000 0.000 0.320 247 S C 1.542 176.136 174.600 -0.009 0.000 1.186 247 S CA 0.295 58.491 58.200 -0.007 0.000 1.180 247 S CB -1.334 61.863 63.200 -0.005 0.000 1.491 247 S HN 0.766 nan 8.310 nan 0.000 0.556 248 G N 4.853 113.647 108.800 -0.010 0.000 2.574 248 G HA2 -0.338 3.622 3.960 0.000 0.000 0.301 248 G HA3 -0.338 3.622 3.960 0.000 0.000 0.301 248 G C -0.338 174.552 174.900 -0.015 0.000 1.166 248 G CA 0.269 45.362 45.100 -0.012 0.000 0.971 248 G HN 0.944 nan 8.290 nan 0.000 0.542 249 D N 2.391 122.782 120.400 -0.015 0.000 2.455 249 D HA 0.554 5.194 4.640 0.000 0.000 0.234 249 D C 1.010 177.297 176.300 -0.021 0.000 1.224 249 D CA 1.421 55.410 54.000 -0.019 0.000 0.999 249 D CB -0.158 40.633 40.800 -0.017 0.000 1.072 249 D HN 2.152 nan 8.370 nan 0.000 0.514 250 G N 0.276 109.060 108.800 -0.026 0.000 2.795 250 G HA2 -0.080 3.880 3.960 0.000 0.000 0.664 250 G HA3 -0.080 3.880 3.960 0.000 0.000 0.664 250 G C -0.456 174.430 174.900 -0.023 0.000 1.381 250 G CA -0.432 44.650 45.100 -0.029 0.000 0.853 250 G HN 0.592 nan 8.290 nan 0.000 0.545 251 V N 0.120 120.019 119.914 -0.024 0.000 2.997 251 V HA 0.649 4.769 4.120 0.000 0.000 0.311 251 V C 1.073 177.159 176.094 -0.013 0.000 1.066 251 V CA -0.082 62.208 62.300 -0.018 0.000 1.039 251 V CB 1.812 33.624 31.823 -0.018 0.000 1.081 251 V HN 0.751 nan 8.190 nan 0.000 0.467 252 K N 2.030 122.425 120.400 -0.008 0.000 3.167 252 K HA 0.429 4.749 4.320 0.000 0.000 0.208 252 K C -0.631 175.969 176.600 -0.001 0.000 1.159 252 K CA -0.359 55.925 56.287 -0.005 0.000 1.018 252 K CB 0.321 32.819 32.500 -0.004 0.000 0.927 252 K HN 0.531 nan 8.250 nan 0.000 0.476 253 L N 1.531 122.754 121.223 -0.001 0.000 2.742 253 L HA -0.127 4.213 4.340 0.000 0.000 0.297 253 L C 0.135 177.008 176.870 0.007 0.000 1.238 253 L CA 0.858 55.701 54.840 0.004 0.000 0.895 253 L CB -0.240 41.822 42.059 0.004 0.000 1.166 253 L HN 0.233 nan 8.230 nan 0.000 0.494 254 T N 2.922 117.483 114.554 0.011 0.000 2.947 254 T HA 0.371 4.721 4.350 0.000 0.000 0.337 254 T C 0.002 174.712 174.700 0.017 0.000 1.139 254 T CA -0.654 61.454 62.100 0.012 0.000 0.992 254 T CB 0.734 69.610 68.868 0.013 0.000 1.043 254 T HN 0.404 nan 8.240 nan 0.000 0.498 255 V N 1.668 121.589 119.914 0.013 0.000 2.405 255 V HA 0.470 4.590 4.120 0.000 0.000 0.264 255 V C 0.035 176.134 176.094 0.009 0.000 1.048 255 V CA -0.513 61.795 62.300 0.014 0.000 0.966 255 V CB -0.096 31.732 31.823 0.009 0.000 1.015 255 V HN 0.738 nan 8.190 nan 0.000 0.477 256 E N 7.581 127.789 120.200 0.014 0.000 2.199 256 E HA 0.489 4.839 4.350 0.000 0.000 0.269 256 E C -2.376 174.215 176.600 -0.014 0.000 0.899 256 E CA -1.950 54.454 56.400 0.006 0.000 0.772 256 E CB 3.005 32.718 29.700 0.022 0.000 1.155 256 E HN 0.533 nan 8.360 nan 0.000 0.408 257 P HA -0.009 nan 4.420 nan 0.000 0.342 257 P C 0.682 177.880 177.300 -0.171 0.000 1.369 257 P CA -0.032 62.998 63.100 -0.116 0.000 0.800 257 P CB 0.267 31.909 31.700 -0.098 0.000 1.884 258 S N -0.732 114.824 115.700 -0.239 0.000 2.368 258 S HA 0.077 4.547 4.470 0.000 0.000 0.224 258 S C 1.393 175.964 174.600 -0.050 0.000 1.029 258 S CA 1.208 59.262 58.200 -0.244 0.000 0.988 258 S CB -1.013 62.053 63.200 -0.224 0.000 0.838 258 S HN 0.695 nan 8.310 nan 0.000 0.462 259 A N -0.426 122.371 122.820 -0.038 0.000 2.330 259 A HA 0.504 4.825 4.320 0.000 0.000 0.222 259 A C 0.950 178.528 177.584 -0.010 0.000 2.836 259 A CA -0.004 52.032 52.037 -0.002 0.000 1.699 259 A CB -0.761 18.249 19.000 0.017 0.000 0.291 259 A HN 0.607 nan 8.150 nan 0.000 0.657 260 G N 0.451 109.236 108.800 -0.025 0.000 3.284 260 G HA2 0.479 4.439 3.960 0.000 0.000 0.236 260 G HA3 0.479 4.439 3.960 0.000 0.000 0.236 260 G C 0.921 175.812 174.900 -0.014 0.000 1.158 260 G CA 0.685 45.773 45.100 -0.020 0.000 0.774 260 G HN 1.531 nan 8.290 nan 0.000 0.545 261 G N -0.069 108.726 108.800 -0.009 0.000 2.869 261 G HA2 0.137 4.097 3.960 0.000 0.000 0.261 261 G HA3 0.137 4.097 3.960 0.000 0.000 0.261 261 G C -0.073 174.826 174.900 -0.001 0.000 0.468 261 G CA 0.684 45.784 45.100 -0.001 0.000 1.141 261 G HN 0.465 nan 8.290 nan 0.000 0.235 262 E N 0.078 120.279 120.200 0.001 0.000 2.185 262 E HA 0.199 4.549 4.350 0.000 0.000 0.249 262 E C -1.293 175.309 176.600 0.003 0.000 1.408 262 E CA -0.785 55.616 56.400 0.001 0.000 0.937 262 E CB 0.647 30.345 29.700 -0.003 0.000 1.581 262 E HN 0.474 nan 8.360 nan 0.000 0.498 263 Q N 1.019 120.821 119.800 0.003 0.000 2.274 263 Q HA 0.456 4.797 4.340 0.000 0.000 0.268 263 Q C -1.297 174.705 176.000 0.003 0.000 1.015 263 Q CA -0.404 55.402 55.803 0.004 0.000 0.775 263 Q CB 2.349 31.090 28.738 0.005 0.000 1.256 263 Q HN 0.673 nan 8.270 nan 0.000 0.442 264 T N -0.567 113.989 114.554 0.003 0.000 2.841 264 T HA 0.806 5.157 4.350 0.000 0.000 0.296 264 T C -0.521 174.181 174.700 0.003 0.000 1.166 264 T CA -0.669 61.432 62.100 0.002 0.000 1.007 264 T CB 1.185 70.054 68.868 0.001 0.000 1.253 264 T HN 0.345 nan 8.240 nan 0.000 0.511 265 I N 0.112 120.683 120.570 0.002 0.000 2.582 265 I HA 0.566 4.736 4.170 0.000 0.000 0.292 265 I C -1.181 174.936 176.117 0.000 0.000 1.066 265 I CA -1.211 60.090 61.300 0.002 0.000 1.053 265 I CB 1.594 39.594 38.000 0.001 0.000 1.241 265 I HN 0.487 nan 8.210 nan 0.000 0.421 266 I N 4.086 124.656 120.570 -0.000 0.000 2.359 266 I HA 0.355 4.525 4.170 0.000 0.000 0.284 266 I C 0.188 176.301 176.117 -0.007 0.000 1.018 266 I CA -0.751 60.547 61.300 -0.003 0.000 1.173 266 I CB 0.528 38.527 38.000 -0.003 0.000 1.326 266 I HN 0.671 nan 8.210 nan 0.000 0.462 267 E N 4.517 124.712 120.200 -0.009 0.000 2.283 267 E HA 0.707 5.058 4.350 0.000 0.000 0.278 267 E C -0.364 176.226 176.600 -0.017 0.000 1.027 267 E CA -0.422 55.971 56.400 -0.011 0.000 0.843 267 E CB 1.853 31.547 29.700 -0.010 0.000 1.062 267 E HN 0.713 nan 8.360 nan 0.000 0.401 268 A N 2.452 125.258 122.820 -0.022 0.000 2.569 268 A HA 0.412 4.733 4.320 0.000 0.000 0.290 268 A C -0.755 176.806 177.584 -0.039 0.000 1.136 268 A CA -0.694 51.323 52.037 -0.032 0.000 0.710 268 A CB 1.457 20.435 19.000 -0.036 0.000 1.303 268 A HN 0.605 nan 8.150 nan 0.000 0.413 269 D N -1.105 119.263 120.400 -0.053 0.000 2.433 269 D HA 0.458 5.098 4.640 0.000 0.000 0.211 269 D C -0.836 175.410 176.300 -0.089 0.000 1.114 269 D CA 0.756 54.718 54.000 -0.064 0.000 0.837 269 D CB 0.988 41.750 40.800 -0.064 0.000 0.984 269 D HN 0.362 nan 8.370 nan 0.000 0.505 270 V N -0.045 119.815 119.914 -0.091 0.000 2.852 270 V HA 0.089 4.210 4.120 0.000 0.000 0.256 270 V C -1.522 174.515 176.094 -0.095 0.000 1.816 270 V CA -1.020 61.214 62.300 -0.110 0.000 0.898 270 V CB 1.801 33.517 31.823 -0.178 0.000 1.373 270 V HN -0.269 nan 8.190 nan 0.000 0.447 271 V N 4.382 124.249 119.914 -0.078 0.000 2.531 271 V HA 0.624 4.744 4.120 0.000 0.000 0.301 271 V C -0.647 175.417 176.094 -0.051 0.000 1.034 271 V CA -0.676 61.591 62.300 -0.056 0.000 0.865 271 V CB 1.733 33.536 31.823 -0.033 0.000 0.995 271 V HN 0.713 nan 8.190 nan 0.000 0.424 272 L N 6.159 127.358 121.223 -0.040 0.000 2.264 272 L HA 0.620 4.960 4.340 0.000 0.000 0.289 272 L C -0.351 176.522 176.870 0.005 0.000 1.044 272 L CA 0.120 54.949 54.840 -0.018 0.000 0.807 272 L CB 1.503 43.562 42.059 -0.001 0.000 1.192 272 L HN 0.460 nan 8.230 nan 0.000 0.425 273 V N 4.875 124.796 119.914 0.012 0.000 2.304 273 V HA 0.280 4.401 4.120 0.000 0.000 0.269 273 V C 0.635 176.751 176.094 0.038 0.000 1.036 273 V CA -0.121 62.194 62.300 0.025 0.000 0.840 273 V CB 0.923 32.758 31.823 0.020 0.000 1.036 273 V HN 0.898 nan 8.190 nan 0.000 0.466 274 S N 4.821 120.553 115.700 0.053 0.000 2.560 274 S HA 0.551 5.021 4.470 0.000 0.000 0.227 274 S C 0.700 175.348 174.600 0.081 0.000 1.280 274 S CA 0.067 58.310 58.200 0.072 0.000 1.260 274 S CB -0.156 63.099 63.200 0.092 0.000 1.002 274 S HN 0.879 nan 8.310 nan 0.000 0.509 275 A N 1.179 124.037 122.820 0.063 0.000 2.311 275 A HA 0.733 5.053 4.320 0.000 0.000 0.272 275 A C 1.142 178.768 177.584 0.070 0.000 1.438 275 A CA 0.036 52.110 52.037 0.061 0.000 0.819 275 A CB -0.941 18.083 19.000 0.040 0.000 1.336 275 A HN 0.697 nan 8.150 nan 0.000 0.528 276 G N -1.487 107.351 108.800 0.062 0.000 2.489 276 G HA2 0.494 4.454 3.960 0.000 0.000 0.271 276 G HA3 0.494 4.454 3.960 0.000 0.000 0.271 276 G C -0.108 174.819 174.900 0.045 0.000 1.427 276 G CA -0.573 44.566 45.100 0.067 0.000 1.057 276 G HN 0.709 nan 8.290 nan 0.000 0.532 277 R N -0.783 119.737 120.500 0.033 0.000 2.575 277 R HA 0.469 4.810 4.340 0.000 0.000 0.293 277 R C -0.616 175.704 176.300 0.034 0.000 0.983 277 R CA -0.490 55.624 56.100 0.023 0.000 0.887 277 R CB 2.063 32.361 30.300 -0.004 0.000 1.184 277 R HN 0.718 nan 8.270 nan 0.000 0.445 278 T N 0.107 114.695 114.554 0.056 0.000 2.929 278 T HA 0.502 4.852 4.350 0.000 0.000 0.284 278 T C -2.304 172.460 174.700 0.107 0.000 1.014 278 T CA -2.212 59.933 62.100 0.075 0.000 1.051 278 T CB 1.744 70.664 68.868 0.087 0.000 1.028 278 T HN 0.273 nan 8.240 nan 0.000 0.485 279 P HA 0.137 nan 4.420 nan 0.000 0.269 279 P C -1.100 176.319 177.300 0.199 0.000 1.217 279 P CA -0.316 62.852 63.100 0.113 0.000 0.783 279 P CB 0.316 32.060 31.700 0.073 0.000 0.898 280 F N 1.859 121.823 119.950 0.023 0.000 2.552 280 F HA 0.267 4.794 4.527 0.001 0.000 0.369 280 F C 0.696 176.525 175.800 0.048 0.000 1.112 280 F CA -0.325 57.694 58.000 0.031 0.000 1.129 280 F CB 0.548 39.559 39.000 0.019 0.000 1.360 280 F HN 0.198 nan 8.300 nan 0.000 0.473 281 T N -0.644 113.733 114.554 -0.295 0.000 3.176 281 T HA 0.173 4.523 4.350 0.000 0.000 0.263 281 T C 1.393 175.928 174.700 -0.276 0.000 1.021 281 T CA 0.199 62.182 62.100 -0.196 0.000 0.905 281 T CB 0.008 68.833 68.868 -0.071 0.000 1.057 281 T HN 0.340 nan 8.240 nan 0.000 0.558 282 S N 2.099 117.430 115.700 -0.615 0.000 2.404 282 S HA 0.175 4.645 4.470 0.000 0.000 0.191 282 S C 2.374 176.911 174.600 -0.106 0.000 1.254 282 S CA 0.973 58.935 58.200 -0.397 0.000 1.821 282 S CB -1.310 61.539 63.200 -0.585 0.000 0.822 282 S HN 0.677 nan 8.310 nan 0.000 0.370 283 G N 3.597 112.452 108.800 0.091 0.000 2.946 283 G HA2 -0.343 3.617 3.960 0.000 0.000 0.290 283 G HA3 -0.343 3.617 3.960 0.000 0.000 0.290 283 G C 0.686 175.716 174.900 0.218 0.000 1.077 283 G CA 1.979 47.311 45.100 0.388 0.000 0.808 283 G HN 0.723 nan 8.290 nan 0.000 0.792 284 L N -1.717 119.663 121.223 0.261 0.000 2.496 284 L HA 0.151 4.491 4.340 0.000 0.000 0.305 284 L C 0.305 177.282 176.870 0.177 0.000 1.305 284 L CA 0.343 55.309 54.840 0.209 0.000 0.830 284 L CB 0.070 42.273 42.059 0.241 0.000 1.067 284 L HN 0.170 nan 8.230 nan 0.000 0.569 285 N N 0.089 118.951 118.700 0.270 0.000 2.479 285 N HA 0.408 5.148 4.740 0.000 0.000 0.261 285 N C -0.043 175.542 175.510 0.124 0.000 0.979 285 N CA -0.385 52.764 53.050 0.166 0.000 0.930 285 N CB 1.682 40.250 38.487 0.134 0.000 1.172 285 N HN 0.626 nan 8.380 nan 0.000 0.499 286 L N 1.107 122.348 121.223 0.029 0.000 2.467 286 L HA 0.192 4.532 4.340 0.000 0.000 0.213 286 L C 1.874 178.712 176.870 -0.053 0.000 1.053 286 L CA 0.217 55.024 54.840 -0.055 0.000 0.847 286 L CB -0.180 41.850 42.059 -0.047 0.000 1.075 286 L HN 0.449 nan 8.230 nan 0.000 0.479 287 D N 0.476 120.860 120.400 -0.027 0.000 2.280 287 D HA -0.188 4.452 4.640 0.000 0.000 0.206 287 D C 1.563 177.846 176.300 -0.029 0.000 0.988 287 D CA 1.021 55.005 54.000 -0.027 0.000 0.886 287 D CB 0.434 41.223 40.800 -0.019 0.000 0.914 287 D HN 0.146 nan 8.370 nan 0.000 0.473 288 K N 0.461 120.846 120.400 -0.026 0.000 2.260 288 K HA 0.095 4.415 4.320 0.000 0.000 0.191 288 K C 1.084 177.647 176.600 -0.062 0.000 1.076 288 K CA -0.113 56.158 56.287 -0.027 0.000 1.077 288 K CB -1.019 31.482 32.500 0.002 0.000 1.423 288 K HN 0.094 nan 8.250 nan 0.000 0.462 289 I N 2.800 123.311 120.570 -0.099 0.000 2.996 289 I HA -0.049 4.121 4.170 0.000 0.000 0.285 289 I C 0.933 176.961 176.117 -0.148 0.000 1.173 289 I CA 0.094 61.311 61.300 -0.139 0.000 1.396 289 I CB -1.013 36.854 38.000 -0.222 0.000 1.470 289 I HN 0.314 nan 8.210 nan 0.000 0.586 290 G N 6.601 115.342 108.800 -0.099 0.000 2.451 290 G HA2 0.098 4.058 3.960 0.000 0.000 0.287 290 G HA3 0.098 4.058 3.960 0.000 0.000 0.287 290 G C 0.343 175.187 174.900 -0.094 0.000 0.617 290 G CA -0.273 44.776 45.100 -0.084 0.000 2.108 290 G HN 0.433 nan 8.290 nan 0.000 0.531 291 V N 1.514 121.359 119.914 -0.115 0.000 2.953 291 V HA 0.142 4.263 4.120 0.000 0.000 0.304 291 V C 0.649 176.703 176.094 -0.067 0.000 1.073 291 V CA -0.842 61.393 62.300 -0.108 0.000 1.064 291 V CB 1.707 33.443 31.823 -0.146 0.000 1.047 291 V HN 0.478 nan 8.190 nan 0.000 0.478 292 E N 1.925 122.095 120.200 -0.051 0.000 2.220 292 E HA 0.151 4.502 4.350 0.000 0.000 0.272 292 E C 0.028 176.616 176.600 -0.020 0.000 1.099 292 E CA 0.236 56.618 56.400 -0.031 0.000 0.907 292 E CB 0.837 30.524 29.700 -0.022 0.000 1.022 292 E HN 0.688 nan 8.360 nan 0.000 0.428 293 T N 2.292 116.835 114.554 -0.018 0.000 3.380 293 T HA 0.086 4.436 4.350 0.000 0.000 0.289 293 T C 0.432 175.128 174.700 -0.006 0.000 1.012 293 T CA -0.417 61.676 62.100 -0.011 0.000 0.944 293 T CB 0.175 69.032 68.868 -0.018 0.000 1.172 293 T HN 0.248 nan 8.240 nan 0.000 0.502 294 D N 1.112 121.510 120.400 -0.005 0.000 2.378 294 D HA 0.045 4.685 4.640 0.000 0.000 0.227 294 D C 1.257 177.559 176.300 0.002 0.000 1.012 294 D CA 0.811 54.809 54.000 -0.003 0.000 0.905 294 D CB 0.569 41.366 40.800 -0.005 0.000 0.895 294 D HN 0.233 nan 8.370 nan 0.000 0.532 295 K N -0.001 120.404 120.400 0.008 0.000 2.415 295 K HA 0.297 4.617 4.320 0.000 0.000 0.275 295 K C 0.925 177.532 176.600 0.012 0.000 1.019 295 K CA -0.725 55.568 56.287 0.011 0.000 1.173 295 K CB -0.274 32.237 32.500 0.018 0.000 1.602 295 K HN -0.184 nan 8.250 nan 0.000 0.717 296 L N 1.311 122.544 121.223 0.016 0.000 2.885 296 L HA 0.013 4.353 4.340 0.000 0.000 0.258 296 L C 1.063 177.945 176.870 0.020 0.000 1.146 296 L CA 1.424 56.274 54.840 0.016 0.000 0.922 296 L CB -0.942 41.128 42.059 0.019 0.000 1.138 296 L HN 0.970 nan 8.230 nan 0.000 0.431 297 G N -1.819 106.992 108.800 0.017 0.000 2.205 297 G HA2 -0.194 3.766 3.960 0.000 0.000 0.180 297 G HA3 -0.194 3.766 3.960 0.000 0.000 0.180 297 G C 0.485 175.398 174.900 0.021 0.000 1.004 297 G CA -0.631 44.479 45.100 0.017 0.000 0.670 297 G HN 0.322 nan 8.290 nan 0.000 0.496 298 R N -0.102 120.415 120.500 0.027 0.000 2.582 298 R HA 0.561 4.901 4.340 0.000 0.000 0.271 298 R C 0.368 176.688 176.300 0.033 0.000 1.078 298 R CA -0.327 55.795 56.100 0.037 0.000 1.127 298 R CB 0.862 31.189 30.300 0.046 0.000 1.038 298 R HN 0.222 nan 8.270 nan 0.000 0.500 299 I N 4.435 125.033 120.570 0.046 0.000 2.256 299 I HA 0.024 4.194 4.170 0.000 0.000 0.294 299 I C 0.065 176.215 176.117 0.055 0.000 1.127 299 I CA -0.419 60.907 61.300 0.044 0.000 1.247 299 I CB 0.315 38.350 38.000 0.059 0.000 1.460 299 I HN 0.249 nan 8.210 nan 0.000 0.511 300 L N 6.501 127.745 121.223 0.034 0.000 2.653 300 L HA 0.003 4.344 4.340 0.000 0.000 0.288 300 L C 0.203 177.094 176.870 0.034 0.000 1.243 300 L CA 0.963 55.820 54.840 0.028 0.000 0.906 300 L CB -0.277 41.786 42.059 0.007 0.000 1.154 300 L HN 0.341 nan 8.230 nan 0.000 0.498 301 V N 3.529 123.462 119.914 0.032 0.000 3.202 301 V HA 0.584 4.704 4.120 0.000 0.000 0.306 301 V C -0.474 175.597 176.094 -0.038 0.000 1.283 301 V CA -0.791 61.526 62.300 0.030 0.000 1.065 301 V CB 2.664 34.557 31.823 0.117 0.000 1.079 301 V HN 1.049 nan 8.190 nan 0.000 0.448 302 N N 0.561 119.230 118.700 -0.052 0.000 2.741 302 N HA 0.393 5.134 4.740 0.000 0.000 0.310 302 N C 0.597 175.988 175.510 -0.200 0.000 1.295 302 N CA -0.098 52.890 53.050 -0.103 0.000 0.893 302 N CB 0.724 39.176 38.487 -0.058 0.000 1.247 302 N HN 0.663 nan 8.380 nan 0.000 0.596 303 E N -0.016 120.079 120.200 -0.175 0.000 2.086 303 E HA -0.214 4.136 4.350 0.000 0.000 0.205 303 E C 1.100 177.647 176.600 -0.087 0.000 1.027 303 E CA 1.480 57.772 56.400 -0.181 0.000 0.830 303 E CB -0.117 29.505 29.700 -0.130 0.000 0.751 303 E HN 0.471 nan 8.360 nan 0.000 0.456 304 R N -0.653 119.819 120.500 -0.047 0.000 2.319 304 R HA 0.043 4.383 4.340 0.000 0.000 0.204 304 R C -0.091 176.462 176.300 0.422 0.000 0.954 304 R CA 0.024 56.203 56.100 0.131 0.000 1.066 304 R CB -0.010 30.182 30.300 -0.180 0.000 0.991 304 R HN 0.211 nan 8.270 nan 0.000 0.486 305 F N -0.629 119.447 119.950 0.211 0.000 2.999 305 F HA -0.264 4.263 4.527 0.000 0.000 0.291 305 F C 0.211 176.194 175.800 0.304 0.000 0.824 305 F CA 0.400 58.526 58.000 0.211 0.000 1.255 305 F CB -1.642 37.469 39.000 0.185 0.000 1.333 305 F HN -0.061 nan 8.300 nan 0.000 0.502 306 S N 0.274 116.180 115.700 0.344 0.000 2.525 306 S HA 0.683 5.153 4.470 0.000 0.000 0.290 306 S C 0.607 175.249 174.600 0.070 0.000 1.152 306 S CA 0.199 58.528 58.200 0.215 0.000 1.072 306 S CB 1.035 64.325 63.200 0.150 0.000 1.027 306 S HN 0.250 nan 8.310 nan 0.000 0.500 307 T N 2.777 117.326 114.554 -0.007 0.000 2.729 307 T HA 0.222 4.572 4.350 0.000 0.000 0.298 307 T C 0.522 175.192 174.700 -0.050 0.000 1.013 307 T CA -0.865 61.222 62.100 -0.023 0.000 0.957 307 T CB -0.080 68.756 68.868 -0.053 0.000 1.130 307 T HN 0.762 nan 8.240 nan 0.000 0.526 308 N N 0.529 119.197 118.700 -0.053 0.000 3.178 308 N HA 0.287 5.027 4.740 0.000 0.000 0.300 308 N C -0.992 174.470 175.510 -0.080 0.000 1.242 308 N CA -0.269 52.748 53.050 -0.056 0.000 1.192 308 N CB -0.504 37.954 38.487 -0.048 0.000 1.463 308 N HN 0.405 nan 8.380 nan 0.000 0.539 309 V N -0.822 119.036 119.914 -0.093 0.000 3.002 309 V HA 0.095 4.215 4.120 0.000 0.000 0.259 309 V C -0.317 175.696 176.094 -0.134 0.000 1.748 309 V CA -1.071 61.159 62.300 -0.116 0.000 0.954 309 V CB 1.353 33.081 31.823 -0.159 0.000 1.323 309 V HN 0.542 nan 8.190 nan 0.000 0.458 310 S N 2.003 117.636 115.700 -0.111 0.000 2.661 310 S HA 0.570 5.041 4.470 0.000 0.000 0.265 310 S C 1.504 176.013 174.600 -0.151 0.000 1.225 310 S CA 1.068 59.204 58.200 -0.107 0.000 0.986 310 S CB 1.043 64.212 63.200 -0.052 0.000 1.008 310 S HN 2.633 nan 8.310 nan 0.000 0.565 311 G N -0.182 108.546 108.800 -0.121 0.000 2.335 311 G HA2 -0.253 3.707 3.960 0.000 0.000 0.264 311 G HA3 -0.253 3.707 3.960 0.000 0.000 0.264 311 G C 0.244 175.006 174.900 -0.230 0.000 0.990 311 G CA 1.066 46.113 45.100 -0.089 0.000 0.647 311 G HN 0.972 nan 8.290 nan 0.000 0.561 312 V N -0.198 119.469 119.914 -0.412 0.000 2.612 312 V HA 0.766 4.886 4.120 0.000 0.000 0.301 312 V C -0.071 175.579 176.094 -0.740 0.000 1.046 312 V CA -0.781 61.304 62.300 -0.358 0.000 0.946 312 V CB 1.354 33.062 31.823 -0.192 0.000 1.003 312 V HN 0.264 nan 8.190 nan 0.000 0.459 313 Y N 0.913 121.301 120.300 0.146 0.000 2.638 313 Y HA 0.840 5.390 4.550 0.000 0.000 0.339 313 Y C 0.098 176.076 175.900 0.131 0.000 1.084 313 Y CA -0.883 57.299 58.100 0.137 0.000 1.068 313 Y CB 2.305 40.835 38.460 0.117 0.000 1.294 313 Y HN 0.774 nan 8.280 nan 0.000 0.480 314 A N 1.651 124.653 122.820 0.304 0.000 2.574 314 A HA 0.907 5.227 4.320 0.000 0.000 0.297 314 A C -1.493 176.190 177.584 0.165 0.000 1.062 314 A CA -0.593 51.566 52.037 0.203 0.000 0.686 314 A CB 1.426 20.534 19.000 0.179 0.000 1.285 314 A HN 0.878 nan 8.150 nan 0.000 0.403 315 I N -1.744 118.860 120.570 0.056 0.000 2.947 315 I HA 0.855 5.025 4.170 0.000 0.000 0.301 315 I C 0.192 176.286 176.117 -0.038 0.000 1.453 315 I CA -0.024 61.236 61.300 -0.066 0.000 0.984 315 I CB 1.834 39.659 38.000 -0.291 0.000 1.333 315 I HN 2.347 nan 8.210 nan 0.000 0.475 316 G N 3.156 111.921 108.800 -0.058 0.000 2.508 316 G HA2 -0.193 3.768 3.960 0.000 0.000 0.220 316 G HA3 -0.193 3.768 3.960 0.000 0.000 0.220 316 G C -0.207 174.674 174.900 -0.031 0.000 1.287 316 G CA 0.388 45.450 45.100 -0.065 0.000 0.916 316 G HN 0.853 nan 8.290 nan 0.000 0.574 317 D N 0.312 120.693 120.400 -0.031 0.000 2.392 317 D HA 0.075 4.715 4.640 0.000 0.000 0.228 317 D C 2.429 178.746 176.300 0.028 0.000 1.003 317 D CA 1.267 55.257 54.000 -0.016 0.000 0.917 317 D CB -0.077 40.713 40.800 -0.018 0.000 0.890 317 D HN 0.593 nan 8.370 nan 0.000 0.532 318 V N -0.143 119.799 119.914 0.047 0.000 3.506 318 V HA 0.126 4.247 4.120 0.000 0.000 0.263 318 V C 1.314 177.454 176.094 0.077 0.000 1.203 318 V CA 0.040 62.382 62.300 0.068 0.000 1.133 318 V CB -0.829 31.042 31.823 0.079 0.000 0.802 318 V HN 0.128 nan 8.190 nan 0.000 0.459 319 I N -2.302 118.323 120.570 0.091 0.000 2.982 319 I HA 0.685 4.855 4.170 0.000 0.000 0.312 319 I C -2.833 173.355 176.117 0.119 0.000 1.041 319 I CA -2.816 58.559 61.300 0.125 0.000 1.053 319 I CB 1.779 39.903 38.000 0.206 0.000 1.248 319 I HN -0.136 nan 8.210 nan 0.000 0.471 320 P HA 0.387 nan 4.420 nan 0.000 0.269 320 P C -0.226 177.206 177.300 0.220 0.000 1.209 320 P CA 0.604 63.785 63.100 0.135 0.000 0.776 320 P CB 0.542 32.307 31.700 0.109 0.000 0.876 321 G N 1.963 110.865 108.800 0.170 0.000 2.354 321 G HA2 0.074 4.034 3.960 0.000 0.000 0.582 321 G HA3 0.074 4.034 3.960 0.000 0.000 0.582 321 G C -3.192 171.692 174.900 -0.026 0.000 1.316 321 G CA -0.962 44.237 45.100 0.165 0.000 0.995 321 G HN 0.470 nan 8.290 nan 0.000 0.573 322 P HA 0.348 nan 4.420 nan 0.000 0.271 322 P C -0.077 177.102 177.300 -0.201 0.000 1.216 322 P CA -0.118 62.899 63.100 -0.139 0.000 0.776 322 P CB 0.664 32.272 31.700 -0.153 0.000 0.881 323 M N 3.828 123.324 119.600 -0.172 0.000 3.176 323 M HA 0.296 4.776 4.480 0.000 0.000 0.284 323 M C -0.325 175.841 176.300 -0.223 0.000 1.392 323 M CA 0.142 55.333 55.300 -0.183 0.000 1.520 323 M CB -0.364 32.152 32.600 -0.141 0.000 1.100 323 M HN 0.228 nan 8.290 nan 0.000 0.555 324 L N -0.370 120.701 121.223 -0.252 0.000 2.393 324 L HA 0.629 4.970 4.340 0.000 0.000 0.260 324 L C 1.062 177.786 176.870 -0.245 0.000 1.002 324 L CA -0.629 54.059 54.840 -0.253 0.000 0.818 324 L CB 1.846 43.672 42.059 -0.388 0.000 1.369 324 L HN 0.533 nan 8.230 nan 0.000 0.412 325 A N 0.746 123.512 122.820 -0.092 0.000 1.851 325 A HA -0.223 4.098 4.320 0.000 0.000 0.216 325 A C 1.968 179.513 177.584 -0.065 0.000 1.195 325 A CA 2.096 54.113 52.037 -0.033 0.000 0.622 325 A CB -0.932 18.106 19.000 0.064 0.000 0.831 325 A HN 0.956 nan 8.150 nan 0.000 0.444 326 H N -0.906 118.125 119.070 -0.064 0.000 2.491 326 H HA -0.020 4.536 4.556 0.000 0.000 0.290 326 H C 1.690 176.963 175.328 -0.093 0.000 1.050 326 H CA 1.351 57.360 56.048 -0.065 0.000 1.309 326 H CB -0.409 29.339 29.762 -0.023 0.000 1.392 326 H HN 0.451 nan 8.280 nan 0.000 0.554 327 K N 1.804 121.902 120.400 -0.505 0.000 1.985 327 K HA -0.074 4.246 4.320 0.000 0.000 0.210 327 K C 2.303 178.733 176.600 -0.282 0.000 1.047 327 K CA 1.325 57.361 56.287 -0.420 0.000 0.932 327 K CB -0.453 31.732 32.500 -0.524 0.000 0.716 327 K HN 0.275 nan 8.250 nan 0.000 0.439 328 A N 1.802 124.470 122.820 -0.254 0.000 1.848 328 A HA -0.263 4.057 4.320 0.000 0.000 0.217 328 A C 2.007 179.482 177.584 -0.182 0.000 1.220 328 A CA 2.443 54.365 52.037 -0.191 0.000 0.645 328 A CB -1.090 17.817 19.000 -0.154 0.000 0.842 328 A HN 0.605 nan 8.150 nan 0.000 0.451 329 E N -1.047 119.056 120.200 -0.162 0.000 2.172 329 E HA -0.337 4.013 4.350 0.000 0.000 0.213 329 E C 2.074 178.586 176.600 -0.146 0.000 1.051 329 E CA 1.839 58.140 56.400 -0.165 0.000 0.860 329 E CB -0.289 29.344 29.700 -0.112 0.000 0.755 329 E HN 0.786 nan 8.360 nan 0.000 0.462 330 E N 0.240 120.377 120.200 -0.106 0.000 2.085 330 E HA -0.226 4.124 4.350 0.000 0.000 0.194 330 E C 1.658 178.206 176.600 -0.087 0.000 0.994 330 E CA 1.491 57.854 56.400 -0.062 0.000 0.801 330 E CB 0.110 29.806 29.700 -0.007 0.000 0.743 330 E HN 0.248 nan 8.360 nan 0.000 0.453 331 D N -0.525 119.784 120.400 -0.153 0.000 2.084 331 D HA -0.127 4.513 4.640 0.000 0.000 0.196 331 D C 1.903 177.847 176.300 -0.592 0.000 0.985 331 D CA 1.286 55.040 54.000 -0.409 0.000 0.826 331 D CB -0.880 39.642 40.800 -0.464 0.000 0.978 331 D HN 0.332 nan 8.370 nan 0.000 0.456 332 G N 1.131 109.691 108.800 -0.402 0.000 2.529 332 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 332 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 332 G C 1.887 176.606 174.900 -0.302 0.000 1.177 332 G CA 1.297 46.192 45.100 -0.342 0.000 0.773 332 G HN 0.259 nan 8.290 nan 0.000 0.573 333 V N 1.439 121.213 119.914 -0.234 0.000 2.358 333 V HA -0.069 4.052 4.120 0.000 0.000 0.246 333 V C 3.321 179.301 176.094 -0.189 0.000 1.047 333 V CA 1.932 64.122 62.300 -0.183 0.000 1.035 333 V CB -0.875 30.873 31.823 -0.126 0.000 0.658 333 V HN 0.504 nan 8.190 nan 0.000 0.452 334 A N -0.853 121.855 122.820 -0.187 0.000 1.908 334 A HA -0.306 4.014 4.320 0.000 0.000 0.218 334 A C 2.440 179.873 177.584 -0.251 0.000 1.181 334 A CA 2.158 54.075 52.037 -0.199 0.000 0.627 334 A CB -1.228 17.756 19.000 -0.026 0.000 0.818 334 A HN 0.612 nan 8.150 nan 0.000 0.445 335 C N -1.007 118.140 119.300 -0.255 0.000 2.413 335 C HA -0.116 4.345 4.460 0.000 0.000 0.278 335 C C 2.681 177.546 174.990 -0.208 0.000 1.224 335 C CA 1.521 60.433 59.018 -0.177 0.000 1.732 335 C CB -1.417 26.080 27.740 -0.405 0.000 2.050 335 C HN 0.432 nan 8.230 nan 0.000 0.463 336 V N 1.079 120.824 119.914 -0.281 0.000 2.255 336 V HA -0.244 3.876 4.120 0.000 0.000 0.247 336 V C 2.470 178.453 176.094 -0.186 0.000 1.051 336 V CA 2.568 64.675 62.300 -0.323 0.000 1.018 336 V CB -0.941 30.694 31.823 -0.313 0.000 0.641 336 V HN 0.618 nan 8.190 nan 0.000 0.445 337 E N -1.155 118.971 120.200 -0.123 0.000 2.130 337 E HA -0.266 4.084 4.350 0.000 0.000 0.196 337 E C 2.103 178.749 176.600 0.077 0.000 0.998 337 E CA 1.959 58.339 56.400 -0.033 0.000 0.806 337 E CB -0.294 29.364 29.700 -0.070 0.000 0.738 337 E HN 0.734 nan 8.360 nan 0.000 0.459 338 Y N 0.865 121.141 120.300 -0.040 0.000 2.070 338 Y HA -0.250 4.300 4.550 0.000 0.000 0.279 338 Y C 2.525 178.386 175.900 -0.064 0.000 1.134 338 Y CA 0.586 58.668 58.100 -0.029 0.000 1.113 338 Y CB -0.199 38.246 38.460 -0.025 0.000 0.981 338 Y HN 0.004 nan 8.280 nan 0.000 0.487 339 L N -0.350 120.870 121.223 -0.006 0.000 2.103 339 L HA -0.316 4.024 4.340 0.000 0.000 0.215 339 L C 2.446 179.389 176.870 0.120 0.000 1.080 339 L CA 1.162 55.919 54.840 -0.138 0.000 0.764 339 L CB -0.785 40.987 42.059 -0.479 0.000 0.890 339 L HN 0.245 nan 8.230 nan 0.000 0.435 340 A N -0.496 122.446 122.820 0.203 0.000 2.235 340 A HA 0.256 4.576 4.320 0.000 0.000 0.208 340 A C 1.770 179.454 177.584 0.166 0.000 1.172 340 A CA 0.797 53.029 52.037 0.325 0.000 0.786 340 A CB -0.543 18.645 19.000 0.314 0.000 0.804 340 A HN 0.590 nan 8.150 nan 0.000 0.479 341 G N -0.883 108.001 108.800 0.140 0.000 2.143 341 G HA2 -0.250 3.710 3.960 0.000 0.000 0.249 341 G HA3 -0.250 3.710 3.960 0.000 0.000 0.249 341 G C 0.263 175.235 174.900 0.120 0.000 0.981 341 G CA 0.717 45.882 45.100 0.110 0.000 0.665 341 G HN 0.592 nan 8.290 nan 0.000 0.528 342 K N -0.884 119.605 120.400 0.148 0.000 2.416 342 K HA 0.699 5.019 4.320 0.000 0.000 0.244 342 K C 0.249 176.983 176.600 0.223 0.000 1.044 342 K CA -0.724 55.645 56.287 0.137 0.000 0.972 342 K CB 1.624 34.180 32.500 0.093 0.000 1.286 342 K HN 0.056 nan 8.250 nan 0.000 0.500 343 V N 0.968 120.997 119.914 0.191 0.000 2.407 343 V HA 0.354 4.474 4.120 0.000 0.000 0.278 343 V C 0.329 176.496 176.094 0.123 0.000 1.037 343 V CA -0.856 61.624 62.300 0.299 0.000 0.900 343 V CB 1.006 33.002 31.823 0.288 0.000 0.983 343 V HN 0.847 nan 8.190 nan 0.000 0.459 344 G N 2.494 111.125 108.800 -0.281 0.000 2.356 344 G HA2 0.618 4.579 3.960 0.000 0.000 0.322 344 G HA3 0.618 4.579 3.960 0.000 0.000 0.322 344 G C -1.195 173.528 174.900 -0.294 0.000 1.125 344 G CA -0.338 44.452 45.100 -0.516 0.000 0.885 344 G HN 0.740 nan 8.290 nan 0.000 0.467 345 H N -0.098 118.852 119.070 -0.199 0.000 2.689 345 H HA 0.510 5.066 4.556 0.000 0.000 0.346 345 H C -0.028 175.287 175.328 -0.022 0.000 1.037 345 H CA -0.421 55.576 56.048 -0.084 0.000 1.234 345 H CB 2.065 31.806 29.762 -0.035 0.000 1.572 345 H HN 0.525 nan 8.280 nan 0.000 0.524 346 V N 0.346 120.289 119.914 0.048 0.000 2.815 346 V HA 0.616 4.736 4.120 0.000 0.000 0.314 346 V C -0.434 175.703 176.094 0.073 0.000 1.064 346 V CA -0.790 61.585 62.300 0.125 0.000 0.952 346 V CB 2.419 34.372 31.823 0.216 0.000 1.020 346 V HN 0.769 nan 8.190 nan 0.000 0.439 347 D N 0.803 121.303 120.400 0.167 0.000 2.337 347 D HA 0.280 4.920 4.640 0.000 0.000 0.238 347 D C 0.149 176.605 176.300 0.260 0.000 1.331 347 D CA -0.323 53.748 54.000 0.118 0.000 0.967 347 D CB 0.804 41.640 40.800 0.060 0.000 1.382 347 D HN 0.717 nan 8.370 nan 0.000 0.549 348 Y N 0.377 120.675 120.300 -0.003 0.000 2.639 348 Y HA -0.093 4.457 4.550 0.000 0.000 0.297 348 Y C 1.331 177.224 175.900 -0.011 0.000 1.151 348 Y CA -0.018 58.077 58.100 -0.008 0.000 1.335 348 Y CB 0.489 38.945 38.460 -0.006 0.000 0.994 348 Y HN 0.205 nan 8.280 nan 0.000 0.548 349 D N 0.075 120.554 120.400 0.131 0.000 2.323 349 D HA -0.041 4.600 4.640 0.000 0.000 0.209 349 D C 1.146 177.470 176.300 0.041 0.000 0.973 349 D CA 0.960 54.999 54.000 0.066 0.000 0.874 349 D CB 0.071 40.890 40.800 0.031 0.000 0.930 349 D HN 0.300 nan 8.370 nan 0.000 0.521 350 K N -0.079 120.348 120.400 0.046 0.000 2.414 350 K HA 0.196 4.516 4.320 0.000 0.000 0.204 350 K C -0.276 176.339 176.600 0.025 0.000 1.026 350 K CA -0.084 56.212 56.287 0.014 0.000 1.108 350 K CB 2.123 34.618 32.500 -0.009 0.000 0.855 350 K HN -0.113 nan 8.250 nan 0.000 0.517 351 V N 5.512 125.455 119.914 0.049 0.000 2.372 351 V HA 0.094 4.214 4.120 0.000 0.000 0.261 351 V C -1.851 174.283 176.094 0.066 0.000 1.055 351 V CA -1.686 60.652 62.300 0.063 0.000 0.930 351 V CB 0.211 32.022 31.823 -0.019 0.000 1.031 351 V HN 0.172 nan 8.190 nan 0.000 0.479 352 P HA 0.121 nan 4.420 nan 0.000 0.267 352 P C 0.017 177.372 177.300 0.091 0.000 1.201 352 P CA 0.204 63.316 63.100 0.021 0.000 0.775 352 P CB 0.816 32.467 31.700 -0.080 0.000 0.854 353 G N 0.408 109.200 108.800 -0.014 0.000 2.590 353 G HA2 0.564 4.525 3.960 0.000 0.000 0.310 353 G HA3 0.564 4.525 3.960 0.000 0.000 0.310 353 G C -1.390 173.463 174.900 -0.079 0.000 1.347 353 G CA -0.521 44.587 45.100 0.013 0.000 0.963 353 G HN 0.356 nan 8.290 nan 0.000 0.494 354 V N 2.148 122.017 119.914 -0.075 0.000 2.569 354 V HA 0.413 4.533 4.120 0.000 0.000 0.301 354 V C -0.393 175.476 176.094 -0.376 0.000 1.044 354 V CA -0.848 61.258 62.300 -0.324 0.000 0.874 354 V CB 1.749 33.250 31.823 -0.536 0.000 1.002 354 V HN 0.561 nan 8.190 nan 0.000 0.424 355 V N 5.218 124.900 119.914 -0.386 0.000 2.328 355 V HA 0.288 4.408 4.120 0.000 0.000 0.278 355 V C -0.045 175.858 176.094 -0.319 0.000 1.021 355 V CA -0.342 61.831 62.300 -0.210 0.000 0.838 355 V CB 1.036 32.742 31.823 -0.194 0.000 0.999 355 V HN 0.874 nan 8.190 nan 0.000 0.447 356 Y N 2.732 123.047 120.300 0.025 0.000 2.487 356 Y HA 0.031 4.581 4.550 0.000 0.000 0.339 356 Y C 1.865 177.775 175.900 0.017 0.000 1.191 356 Y CA -0.291 57.816 58.100 0.012 0.000 1.279 356 Y CB -1.041 37.427 38.460 0.012 0.000 1.122 356 Y HN 0.754 nan 8.280 nan 0.000 0.500 357 T N -3.349 111.276 114.554 0.119 0.000 2.652 357 T HA -0.081 4.269 4.350 0.000 0.000 0.319 357 T C 1.447 176.179 174.700 0.054 0.000 1.029 357 T CA -0.031 62.152 62.100 0.138 0.000 0.990 357 T CB 0.536 69.580 68.868 0.293 0.000 1.098 357 T HN 0.303 nan 8.240 nan 0.000 0.520 358 N N 1.648 120.360 118.700 0.019 0.000 1.997 358 N HA -0.040 4.700 4.740 0.000 0.000 0.198 358 N C -2.042 173.452 175.510 -0.027 0.000 1.063 358 N CA 0.975 53.983 53.050 -0.071 0.000 0.860 358 N CB -1.720 36.729 38.487 -0.062 0.000 1.063 358 N HN 0.432 nan 8.380 nan 0.000 0.424 359 P HA 0.160 nan 4.420 nan 0.000 0.281 359 P C -0.615 176.719 177.300 0.057 0.000 1.252 359 P CA 0.141 63.278 63.100 0.062 0.000 0.778 359 P CB 0.961 32.747 31.700 0.143 0.000 0.895 360 E N 0.870 121.041 120.200 -0.047 0.000 2.385 360 E HA 0.407 4.757 4.350 0.000 0.000 0.254 360 E C -0.606 175.882 176.600 -0.187 0.000 1.228 360 E CA -0.698 55.617 56.400 -0.143 0.000 0.956 360 E CB 0.610 30.184 29.700 -0.210 0.000 1.116 360 E HN 0.097 nan 8.360 nan 0.000 0.507 361 V N 0.860 120.587 119.914 -0.310 0.000 2.559 361 V HA 0.430 4.550 4.120 0.000 0.000 0.289 361 V C -0.922 175.002 176.094 -0.284 0.000 1.036 361 V CA -0.743 61.374 62.300 -0.305 0.000 0.887 361 V CB 1.385 32.889 31.823 -0.531 0.000 1.022 361 V HN 0.709 nan 8.190 nan 0.000 0.442 362 A N 3.764 126.462 122.820 -0.203 0.000 2.330 362 A HA 0.980 5.301 4.320 0.000 0.000 0.327 362 A C 0.039 177.503 177.584 -0.201 0.000 1.155 362 A CA -0.341 51.574 52.037 -0.202 0.000 0.803 362 A CB 1.497 20.395 19.000 -0.169 0.000 1.208 362 A HN 1.134 nan 8.150 nan 0.000 0.477 363 S N 0.544 116.088 115.700 -0.261 0.000 2.549 363 S HA 0.846 5.317 4.470 0.000 0.000 0.280 363 S C -0.981 173.425 174.600 -0.323 0.000 1.109 363 S CA -0.671 57.265 58.200 -0.440 0.000 0.905 363 S CB 1.662 64.457 63.200 -0.674 0.000 1.081 363 S HN 1.057 nan 8.310 nan 0.000 0.477 364 V N 1.140 120.869 119.914 -0.308 0.000 2.932 364 V HA 0.868 4.988 4.120 0.000 0.000 0.307 364 V C 0.667 176.698 176.094 -0.104 0.000 1.147 364 V CA 0.631 62.832 62.300 -0.165 0.000 0.951 364 V CB 1.264 33.011 31.823 -0.127 0.000 1.031 364 V HN 1.884 nan 8.190 nan 0.000 0.426 365 G N 4.078 112.846 108.800 -0.052 0.000 2.632 365 G HA2 -0.121 3.839 3.960 0.000 0.000 0.224 365 G HA3 -0.121 3.839 3.960 0.000 0.000 0.224 365 G C -0.596 174.319 174.900 0.026 0.000 1.341 365 G CA -0.411 44.688 45.100 -0.002 0.000 0.880 365 G HN 0.675 nan 8.290 nan 0.000 0.566 366 K N 0.466 120.899 120.400 0.056 0.000 2.098 366 K HA 0.552 4.872 4.320 0.000 0.000 0.257 366 K C 0.957 177.648 176.600 0.152 0.000 0.999 366 K CA 0.272 56.598 56.287 0.065 0.000 0.924 366 K CB 1.199 33.704 32.500 0.007 0.000 1.028 366 K HN 0.993 nan 8.250 nan 0.000 0.466 367 T N -2.413 112.215 114.554 0.123 0.000 2.899 367 T HA 0.064 4.415 4.350 0.000 0.000 0.284 367 T C 1.256 175.891 174.700 -0.109 0.000 1.004 367 T CA -0.472 61.685 62.100 0.095 0.000 1.043 367 T CB 1.389 70.318 68.868 0.102 0.000 1.013 367 T HN 0.682 nan 8.240 nan 0.000 0.518 368 E N 0.594 120.666 120.200 -0.213 0.000 2.058 368 E HA -0.232 4.118 4.350 0.000 0.000 0.194 368 E C 1.744 178.242 176.600 -0.170 0.000 0.997 368 E CA 1.753 58.001 56.400 -0.255 0.000 0.801 368 E CB -0.100 29.485 29.700 -0.192 0.000 0.746 368 E HN 0.828 nan 8.360 nan 0.000 0.450 369 E N 0.703 120.852 120.200 -0.085 0.000 2.070 369 E HA -0.250 4.100 4.350 0.000 0.000 0.197 369 E C 2.175 178.747 176.600 -0.047 0.000 1.004 369 E CA 1.887 58.261 56.400 -0.045 0.000 0.805 369 E CB -0.188 29.502 29.700 -0.016 0.000 0.744 369 E HN 0.441 nan 8.360 nan 0.000 0.451 370 Q N 0.224 119.997 119.800 -0.045 0.000 2.061 370 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 370 Q C 2.324 178.285 176.000 -0.065 0.000 0.984 370 Q CA 1.721 57.503 55.803 -0.036 0.000 0.846 370 Q CB -0.439 28.288 28.738 -0.018 0.000 0.902 370 Q HN 0.203 nan 8.270 nan 0.000 0.421 371 V N 1.645 121.477 119.914 -0.136 0.000 2.594 371 V HA -0.237 3.884 4.120 0.000 0.000 0.253 371 V C 2.218 178.220 176.094 -0.153 0.000 1.069 371 V CA 1.703 63.881 62.300 -0.204 0.000 1.082 371 V CB -0.568 30.989 31.823 -0.443 0.000 0.680 371 V HN 0.301 nan 8.190 nan 0.000 0.469 372 K N 0.103 120.436 120.400 -0.112 0.000 2.002 372 K HA -0.196 4.124 4.320 0.000 0.000 0.209 372 K C 2.159 178.780 176.600 0.036 0.000 1.048 372 K CA 1.757 58.062 56.287 0.029 0.000 0.930 372 K CB -0.232 32.296 32.500 0.046 0.000 0.714 372 K HN 0.571 nan 8.250 nan 0.000 0.438 373 E N -0.033 120.172 120.200 0.009 0.000 2.187 373 E HA -0.215 4.135 4.350 0.000 0.000 0.199 373 E C 1.819 178.431 176.600 0.019 0.000 1.004 373 E CA 1.779 58.188 56.400 0.014 0.000 0.813 373 E CB -0.290 29.414 29.700 0.006 0.000 0.736 373 E HN 0.461 nan 8.360 nan 0.000 0.468 374 T N -2.460 112.104 114.554 0.016 0.000 3.085 374 T HA 0.100 4.450 4.350 0.000 0.000 0.263 374 T C 1.630 176.355 174.700 0.042 0.000 1.127 374 T CA 0.557 62.671 62.100 0.023 0.000 1.103 374 T CB -0.025 68.853 68.868 0.017 0.000 0.921 374 T HN 0.305 nan 8.240 nan 0.000 0.510 375 G N 0.736 109.573 108.800 0.062 0.000 2.212 375 G HA2 -0.229 3.732 3.960 0.000 0.000 0.267 375 G HA3 -0.229 3.732 3.960 0.000 0.000 0.267 375 G C 0.102 175.053 174.900 0.085 0.000 1.002 375 G CA 0.308 45.452 45.100 0.073 0.000 0.729 375 G HN 0.717 nan 8.290 nan 0.000 0.517 376 V N 0.602 120.583 119.914 0.111 0.000 2.509 376 V HA 0.262 4.383 4.120 0.000 0.000 0.284 376 V C 0.889 177.089 176.094 0.176 0.000 1.047 376 V CA -0.670 61.698 62.300 0.113 0.000 0.952 376 V CB 1.564 33.446 31.823 0.098 0.000 0.988 376 V HN 0.431 nan 8.190 nan 0.000 0.469 377 E N 4.336 124.592 120.200 0.094 0.000 2.417 377 E HA 0.252 4.602 4.350 0.000 0.000 0.261 377 E C -1.144 175.513 176.600 0.095 0.000 1.000 377 E CA 0.312 56.732 56.400 0.032 0.000 0.919 377 E CB 0.460 30.154 29.700 -0.011 0.000 0.955 377 E HN 0.649 nan 8.360 nan 0.000 0.455 378 Y N 0.239 120.544 120.300 0.009 0.000 2.644 378 Y HA 0.683 5.233 4.550 0.000 0.000 0.338 378 Y C -0.708 175.198 175.900 0.010 0.000 1.119 378 Y CA -1.480 56.626 58.100 0.011 0.000 1.060 378 Y CB 1.292 39.756 38.460 0.007 0.000 1.294 378 Y HN 0.214 nan 8.280 nan 0.000 0.472 379 R N 0.852 121.449 120.500 0.161 0.000 2.750 379 R HA 0.794 5.134 4.340 0.000 0.000 0.281 379 R C -1.851 174.573 176.300 0.208 0.000 0.972 379 R CA -1.214 54.940 56.100 0.090 0.000 0.912 379 R CB 2.709 33.049 30.300 0.066 0.000 1.187 379 R HN 0.622 nan 8.270 nan 0.000 0.464 380 V N 1.254 121.254 119.914 0.143 0.000 2.495 380 V HA 0.611 4.731 4.120 0.000 0.000 0.298 380 V C 0.131 176.270 176.094 0.075 0.000 1.031 380 V CA -0.703 61.671 62.300 0.124 0.000 0.871 380 V CB 1.922 33.818 31.823 0.121 0.000 0.988 380 V HN 0.937 nan 8.190 nan 0.000 0.432 381 G N 3.597 112.438 108.800 0.069 0.000 2.415 381 G HA2 0.751 4.711 3.960 0.000 0.000 0.327 381 G HA3 0.751 4.711 3.960 0.000 0.000 0.327 381 G C -0.961 173.975 174.900 0.059 0.000 1.182 381 G CA -0.534 44.605 45.100 0.065 0.000 0.924 381 G HN 0.601 nan 8.290 nan 0.000 0.470 382 K N 0.062 120.504 120.400 0.070 0.000 2.509 382 K HA 0.648 4.968 4.320 0.000 0.000 0.266 382 K C -2.101 174.585 176.600 0.143 0.000 0.987 382 K CA -0.827 55.501 56.287 0.069 0.000 0.868 382 K CB 2.976 35.491 32.500 0.025 0.000 1.421 382 K HN 0.435 nan 8.250 nan 0.000 0.444 383 F N 2.694 122.581 119.950 -0.106 0.000 2.688 383 F HA 0.238 4.766 4.527 0.001 0.000 0.332 383 F C -2.806 172.856 175.800 -0.230 0.000 1.131 383 F CA -1.145 56.769 58.000 -0.143 0.000 1.113 383 F CB 1.654 40.557 39.000 -0.161 0.000 1.359 383 F HN 0.256 nan 8.300 nan 0.000 0.551 384 P HA 0.253 nan 4.420 nan 0.000 0.281 384 P C 0.317 177.353 177.300 -0.440 0.000 1.249 384 P CA -0.110 62.755 63.100 -0.391 0.000 0.810 384 P CB 1.141 32.658 31.700 -0.305 0.000 1.008 385 F N 0.144 120.083 119.950 -0.020 0.000 2.407 385 F HA -0.049 4.478 4.527 0.000 0.000 0.299 385 F C 2.549 178.346 175.800 -0.005 0.000 1.097 385 F CA 0.829 58.856 58.000 0.045 0.000 1.422 385 F CB -0.472 38.563 39.000 0.058 0.000 1.067 385 F HN 0.100 nan 8.300 nan 0.000 0.539 386 M N -0.411 119.226 119.600 0.061 0.000 2.419 386 M HA -0.189 4.291 4.480 0.000 0.000 0.260 386 M C 1.824 178.113 176.300 -0.017 0.000 1.073 386 M CA 1.234 56.544 55.300 0.018 0.000 1.056 386 M CB -1.256 31.327 32.600 -0.028 0.000 1.394 386 M HN 0.174 nan 8.290 nan 0.000 0.444 387 A N -0.649 122.113 122.820 -0.096 0.000 2.503 387 A HA 0.123 4.443 4.320 0.000 0.000 0.263 387 A C 0.569 178.235 177.584 0.137 0.000 1.258 387 A CA -0.404 51.604 52.037 -0.048 0.000 0.936 387 A CB -0.201 18.650 19.000 -0.248 0.000 1.070 387 A HN 0.425 nan 8.150 nan 0.000 0.522 388 N N 0.415 119.225 118.700 0.184 0.000 2.422 388 N HA 0.133 4.874 4.740 0.000 0.000 0.264 388 N C 0.585 176.157 175.510 0.102 0.000 1.063 388 N CA 0.245 53.418 53.050 0.206 0.000 0.959 388 N CB 1.215 39.906 38.487 0.339 0.000 1.087 388 N HN 0.074 nan 8.380 nan 0.000 0.483 389 S N 3.440 119.144 115.700 0.006 0.000 2.353 389 S HA -0.185 4.285 4.470 0.000 0.000 0.222 389 S C 1.682 176.298 174.600 0.026 0.000 1.035 389 S CA 1.132 59.336 58.200 0.007 0.000 1.025 389 S CB -0.171 63.000 63.200 -0.048 0.000 0.902 389 S HN 0.661 nan 8.310 nan 0.000 0.440 390 R N 2.025 122.520 120.500 -0.008 0.000 2.132 390 R HA -0.110 4.230 4.340 0.000 0.000 0.233 390 R C 2.251 178.590 176.300 0.065 0.000 1.125 390 R CA 2.233 58.351 56.100 0.031 0.000 0.914 390 R CB -1.388 28.928 30.300 0.026 0.000 0.845 390 R HN 0.288 nan 8.270 nan 0.000 0.431 391 A N 1.097 123.975 122.820 0.096 0.000 1.894 391 A HA -0.298 4.022 4.320 0.000 0.000 0.220 391 A C 2.067 179.707 177.584 0.093 0.000 1.237 391 A CA 2.588 54.688 52.037 0.105 0.000 0.660 391 A CB -0.755 18.368 19.000 0.205 0.000 0.835 391 A HN 0.382 nan 8.150 nan 0.000 0.461 392 K N -0.518 119.938 120.400 0.093 0.000 2.097 392 K HA -0.050 4.271 4.320 0.000 0.000 0.206 392 K C 2.208 178.847 176.600 0.066 0.000 1.049 392 K CA 1.301 57.633 56.287 0.074 0.000 0.933 392 K CB -0.966 31.574 32.500 0.067 0.000 0.717 392 K HN 0.529 nan 8.250 nan 0.000 0.442 393 A N 1.145 124.006 122.820 0.068 0.000 2.084 393 A HA -0.143 4.178 4.320 0.000 0.000 0.221 393 A C 1.931 179.565 177.584 0.083 0.000 1.161 393 A CA 1.231 53.309 52.037 0.067 0.000 0.653 393 A CB -0.285 18.758 19.000 0.072 0.000 0.802 393 A HN 0.129 nan 8.150 nan 0.000 0.457 394 I N -2.048 118.582 120.570 0.100 0.000 3.339 394 I HA 0.069 4.239 4.170 0.000 0.000 0.285 394 I C 0.285 176.515 176.117 0.189 0.000 1.201 394 I CA 0.882 62.275 61.300 0.154 0.000 1.434 394 I CB -0.695 37.370 38.000 0.109 0.000 1.152 394 I HN 0.383 nan 8.210 nan 0.000 0.443 395 D N 2.193 122.662 120.400 0.116 0.000 2.823 395 D HA -0.247 4.394 4.640 0.000 0.000 0.248 395 D C -0.077 176.300 176.300 0.129 0.000 1.076 395 D CA 0.401 54.462 54.000 0.103 0.000 0.760 395 D CB -1.512 39.331 40.800 0.072 0.000 1.065 395 D HN 0.423 nan 8.370 nan 0.000 0.432 396 N N -0.434 118.323 118.700 0.096 0.000 2.725 396 N HA 0.500 5.240 4.740 0.000 0.000 0.225 396 N C -0.397 175.133 175.510 0.033 0.000 1.465 396 N CA 0.328 53.421 53.050 0.071 0.000 0.830 396 N CB 0.417 38.945 38.487 0.068 0.000 1.460 396 N HN 0.197 nan 8.380 nan 0.000 0.538 397 A N 0.404 123.261 122.820 0.062 0.000 2.574 397 A HA 0.224 4.544 4.320 0.000 0.000 0.283 397 A C 0.447 178.112 177.584 0.135 0.000 1.270 397 A CA -0.349 51.748 52.037 0.101 0.000 0.945 397 A CB -0.012 19.067 19.000 0.132 0.000 1.127 397 A HN 0.478 nan 8.150 nan 0.000 0.522 398 E N 0.549 120.799 120.200 0.083 0.000 2.392 398 E HA 0.423 4.774 4.350 0.000 0.000 0.264 398 E C 0.592 177.290 176.600 0.162 0.000 1.024 398 E CA 1.003 57.463 56.400 0.101 0.000 0.903 398 E CB 0.503 30.243 29.700 0.067 0.000 0.963 398 E HN 0.824 nan 8.360 nan 0.000 0.432 399 G N 2.032 110.956 108.800 0.207 0.000 2.541 399 G HA2 0.039 3.999 3.960 0.000 0.000 0.686 399 G HA3 0.039 3.999 3.960 0.000 0.000 0.686 399 G C -1.073 174.055 174.900 0.381 0.000 1.286 399 G CA -0.400 44.879 45.100 0.298 0.000 0.894 399 G HN 0.832 nan 8.290 nan 0.000 0.575 400 L N -3.342 118.062 121.223 0.302 0.000 2.720 400 L HA 0.933 5.273 4.340 0.000 0.000 0.261 400 L C -0.978 175.937 176.870 0.075 0.000 1.046 400 L CA -1.427 53.451 54.840 0.062 0.000 0.886 400 L CB 1.692 43.758 42.059 0.012 0.000 1.493 400 L HN 0.903 nan 8.230 nan 0.000 0.407 401 V N 1.431 121.316 119.914 -0.048 0.000 2.495 401 V HA 0.611 4.732 4.120 0.000 0.000 0.298 401 V C -0.491 175.625 176.094 0.036 0.000 1.031 401 V CA -0.445 61.867 62.300 0.019 0.000 0.871 401 V CB 1.630 33.432 31.823 -0.036 0.000 0.988 401 V HN 0.799 nan 8.190 nan 0.000 0.432 402 K N 5.330 125.764 120.400 0.058 0.000 2.565 402 K HA 0.642 4.962 4.320 0.000 0.000 0.249 402 K C -1.788 174.839 176.600 0.045 0.000 0.958 402 K CA -0.541 55.768 56.287 0.036 0.000 0.806 402 K CB 1.773 34.273 32.500 -0.000 0.000 1.194 402 K HN 0.657 nan 8.250 nan 0.000 0.434 403 I N 5.100 125.695 120.570 0.041 0.000 2.525 403 I HA 0.433 4.603 4.170 0.000 0.000 0.301 403 I C -0.237 175.900 176.117 0.035 0.000 0.992 403 I CA -1.199 60.131 61.300 0.051 0.000 1.162 403 I CB 1.840 39.877 38.000 0.061 0.000 1.332 403 I HN 0.503 nan 8.210 nan 0.000 0.458 404 I N 4.727 125.314 120.570 0.028 0.000 2.410 404 I HA 0.590 4.760 4.170 0.000 0.000 0.286 404 I C -0.212 175.934 176.117 0.048 0.000 1.009 404 I CA -0.298 61.012 61.300 0.016 0.000 1.111 404 I CB 1.686 39.635 38.000 -0.085 0.000 1.262 404 I HN 0.607 nan 8.210 nan 0.000 0.443 405 A N 5.409 128.290 122.820 0.102 0.000 2.430 405 A HA 0.630 4.950 4.320 0.000 0.000 0.300 405 A C -0.588 177.080 177.584 0.139 0.000 1.124 405 A CA -0.697 51.400 52.037 0.099 0.000 0.766 405 A CB 1.219 20.273 19.000 0.090 0.000 1.328 405 A HN 0.668 nan 8.150 nan 0.000 0.424 406 E N 0.875 121.137 120.200 0.102 0.000 2.324 406 E HA 0.051 4.401 4.350 0.000 0.000 0.271 406 E C 0.313 176.971 176.600 0.096 0.000 1.028 406 E CA -0.181 56.284 56.400 0.108 0.000 0.890 406 E CB 1.249 30.992 29.700 0.071 0.000 1.004 406 E HN 0.663 nan 8.360 nan 0.000 0.431 407 K N 3.006 123.462 120.400 0.093 0.000 2.103 407 K HA -0.259 4.062 4.320 0.000 0.000 0.207 407 K C 1.793 178.421 176.600 0.047 0.000 1.048 407 K CA 1.696 58.016 56.287 0.054 0.000 0.930 407 K CB 0.174 32.681 32.500 0.013 0.000 0.716 407 K HN 0.329 nan 8.250 nan 0.000 0.444 408 E N -0.114 120.112 120.200 0.044 0.000 2.008 408 E HA -0.127 4.224 4.350 0.000 0.000 0.191 408 E C 1.820 178.441 176.600 0.036 0.000 0.986 408 E CA 2.480 58.901 56.400 0.035 0.000 0.807 408 E CB -0.403 29.316 29.700 0.031 0.000 0.766 408 E HN 0.425 nan 8.360 nan 0.000 0.450 409 T N -2.636 111.940 114.554 0.037 0.000 2.937 409 T HA 0.020 4.371 4.350 0.000 0.000 0.260 409 T C 0.804 175.520 174.700 0.026 0.000 1.051 409 T CA 1.064 63.181 62.100 0.029 0.000 1.141 409 T CB -0.140 68.744 68.868 0.027 0.000 0.879 409 T HN 0.287 nan 8.240 nan 0.000 0.459 410 D N 0.099 120.523 120.400 0.040 0.000 2.954 410 D HA -0.154 4.486 4.640 0.000 0.000 0.200 410 D C 0.036 176.351 176.300 0.025 0.000 1.022 410 D CA 0.807 54.830 54.000 0.039 0.000 1.003 410 D CB -1.697 39.109 40.800 0.010 0.000 1.073 410 D HN 0.680 nan 8.370 nan 0.000 0.438 411 K N 0.704 121.121 120.400 0.029 0.000 2.414 411 K HA 0.276 4.596 4.320 0.000 0.000 0.272 411 K C 0.351 176.971 176.600 0.034 0.000 0.993 411 K CA -0.200 56.102 56.287 0.025 0.000 0.964 411 K CB 0.348 32.865 32.500 0.028 0.000 0.925 411 K HN 0.241 nan 8.250 nan 0.000 0.487 412 I N 5.357 125.945 120.570 0.030 0.000 2.474 412 I HA -0.024 4.146 4.170 0.000 0.000 0.287 412 I C 1.010 177.144 176.117 0.029 0.000 1.048 412 I CA -0.095 61.226 61.300 0.034 0.000 1.383 412 I CB 0.936 38.956 38.000 0.034 0.000 1.412 412 I HN 0.639 nan 8.210 nan 0.000 0.531 413 L N 5.015 126.254 121.223 0.026 0.000 2.425 413 L HA 0.439 4.780 4.340 0.000 0.000 0.215 413 L C 0.931 177.819 176.870 0.030 0.000 1.065 413 L CA 0.005 54.853 54.840 0.013 0.000 0.842 413 L CB -0.036 42.013 42.059 -0.017 0.000 1.033 413 L HN 0.742 nan 8.230 nan 0.000 0.474 414 G N -0.573 108.262 108.800 0.058 0.000 2.673 414 G HA2 0.537 4.497 3.960 0.000 0.000 0.292 414 G HA3 0.537 4.497 3.960 0.000 0.000 0.292 414 G C -2.011 173.003 174.900 0.191 0.000 1.450 414 G CA -0.299 44.886 45.100 0.143 0.000 0.837 414 G HN -0.288 nan 8.290 nan 0.000 0.505 415 V N 1.402 121.464 119.914 0.246 0.000 2.577 415 V HA 0.609 4.730 4.120 0.000 0.000 0.303 415 V C -1.178 175.123 176.094 0.345 0.000 1.042 415 V CA -0.850 61.598 62.300 0.247 0.000 0.872 415 V CB 1.896 33.769 31.823 0.083 0.000 0.998 415 V HN 0.852 nan 8.190 nan 0.000 0.423 416 H N 4.201 123.264 119.070 -0.012 0.000 2.600 416 H HA 0.734 5.291 4.556 0.000 0.000 0.357 416 H C -0.753 174.576 175.328 0.002 0.000 1.106 416 H CA -0.824 55.211 56.048 -0.021 0.000 1.193 416 H CB 1.884 31.630 29.762 -0.027 0.000 1.594 416 H HN 0.487 nan 8.280 nan 0.000 0.526 417 I N 3.008 123.631 120.570 0.089 0.000 2.478 417 I HA 0.282 4.452 4.170 0.000 0.000 0.287 417 I C -0.711 175.452 176.117 0.077 0.000 1.042 417 I CA -0.520 60.844 61.300 0.107 0.000 1.067 417 I CB 1.903 39.970 38.000 0.111 0.000 1.233 417 I HN 0.386 nan 8.210 nan 0.000 0.431 418 M N 7.019 126.700 119.600 0.135 0.000 2.167 418 M HA 0.834 5.314 4.480 0.000 0.000 0.333 418 M C -1.017 175.384 176.300 0.168 0.000 1.030 418 M CA 0.040 55.400 55.300 0.100 0.000 0.963 418 M CB 1.453 34.123 32.600 0.117 0.000 1.589 418 M HN 0.822 nan 8.290 nan 0.000 0.431 419 A N 5.352 128.206 122.820 0.057 0.000 2.489 419 A HA 0.718 5.038 4.320 0.000 0.000 0.293 419 A C -3.278 174.241 177.584 -0.107 0.000 1.004 419 A CA -0.972 51.033 52.037 -0.053 0.000 0.626 419 A CB 0.837 19.724 19.000 -0.189 0.000 1.345 419 A HN 0.554 nan 8.150 nan 0.000 0.447 420 P HA 0.326 nan 4.420 nan 0.000 0.277 420 P C -0.209 177.018 177.300 -0.122 0.000 1.240 420 P CA 0.314 63.339 63.100 -0.126 0.000 0.798 420 P CB 0.537 32.165 31.700 -0.121 0.000 0.979 421 N N -0.340 118.321 118.700 -0.065 0.000 2.681 421 N HA -0.233 4.508 4.740 0.000 0.000 0.250 421 N C 1.070 176.563 175.510 -0.027 0.000 1.133 421 N CA 1.314 54.348 53.050 -0.026 0.000 0.732 421 N CB -1.830 36.640 38.487 -0.028 0.000 1.107 421 N HN 0.552 nan 8.380 nan 0.000 0.559 422 A N -0.464 122.324 122.820 -0.053 0.000 2.067 422 A HA 0.182 4.502 4.320 0.000 0.000 0.219 422 A C 2.282 179.851 177.584 -0.025 0.000 1.158 422 A CA 1.586 53.605 52.037 -0.030 0.000 0.661 422 A CB -0.519 18.452 19.000 -0.048 0.000 0.801 422 A HN 0.456 nan 8.150 nan 0.000 0.452 423 G N -0.851 107.927 108.800 -0.037 0.000 2.598 423 G HA2 -0.037 3.924 3.960 0.000 0.000 0.215 423 G HA3 -0.037 3.924 3.960 0.000 0.000 0.215 423 G C 1.274 176.262 174.900 0.147 0.000 1.131 423 G CA 0.742 45.845 45.100 0.004 0.000 0.785 423 G HN 0.489 nan 8.290 nan 0.000 0.539 424 E N 0.194 120.469 120.200 0.127 0.000 2.162 424 E HA 0.137 4.488 4.350 0.000 0.000 0.193 424 E C 2.678 179.391 176.600 0.189 0.000 0.953 424 E CA -0.143 56.354 56.400 0.161 0.000 0.849 424 E CB -0.287 29.459 29.700 0.077 0.000 0.810 424 E HN 0.364 nan 8.360 nan 0.000 0.470 425 L N 1.142 122.437 121.223 0.120 0.000 2.042 425 L HA -0.139 4.201 4.340 0.000 0.000 0.210 425 L C 2.644 179.574 176.870 0.101 0.000 1.076 425 L CA 1.055 55.966 54.840 0.118 0.000 0.749 425 L CB -0.432 41.703 42.059 0.127 0.000 0.893 425 L HN 0.101 nan 8.230 nan 0.000 0.432 426 I N -0.630 119.968 120.570 0.047 0.000 2.530 426 I HA -0.338 3.832 4.170 0.000 0.000 0.257 426 I C 2.279 178.314 176.117 -0.137 0.000 1.179 426 I CA 1.200 62.466 61.300 -0.057 0.000 1.440 426 I CB -0.068 37.844 38.000 -0.146 0.000 1.087 426 I HN 0.329 nan 8.210 nan 0.000 0.440 427 H N 0.077 119.152 119.070 0.008 0.000 2.456 427 H HA -0.207 4.349 4.556 0.000 0.000 0.296 427 H C 2.109 177.450 175.328 0.023 0.000 1.079 427 H CA 1.597 57.649 56.048 0.007 0.000 1.322 427 H CB -0.064 29.700 29.762 0.002 0.000 1.388 427 H HN 0.423 nan 8.280 nan 0.000 0.538 428 E N 0.254 120.518 120.200 0.106 0.000 2.110 428 E HA -0.178 4.172 4.350 0.000 0.000 0.193 428 E C 2.197 178.835 176.600 0.064 0.000 0.988 428 E CA 0.838 57.290 56.400 0.087 0.000 0.804 428 E CB -0.006 29.754 29.700 0.100 0.000 0.745 428 E HN 0.513 nan 8.360 nan 0.000 0.458 429 A N 1.222 124.064 122.820 0.037 0.000 1.855 429 A HA 0.052 4.373 4.320 0.000 0.000 0.213 429 A C 2.440 180.021 177.584 -0.004 0.000 1.195 429 A CA 1.405 53.456 52.037 0.022 0.000 0.610 429 A CB -0.848 18.158 19.000 0.011 0.000 0.837 429 A HN 0.376 nan 8.150 nan 0.000 0.444 430 A N 0.093 122.879 122.820 -0.058 0.000 1.903 430 A HA -0.242 4.078 4.320 0.000 0.000 0.219 430 A C 2.198 179.759 177.584 -0.039 0.000 1.191 430 A CA 1.904 53.887 52.037 -0.089 0.000 0.638 430 A CB -0.718 18.161 19.000 -0.202 0.000 0.823 430 A HN 0.798 nan 8.150 nan 0.000 0.451 431 I N -1.334 119.249 120.570 0.020 0.000 2.439 431 I HA -0.081 4.089 4.170 0.000 0.000 0.251 431 I C 2.461 178.647 176.117 0.114 0.000 1.139 431 I CA 1.259 62.599 61.300 0.066 0.000 1.438 431 I CB -0.127 37.954 38.000 0.134 0.000 1.085 431 I HN 0.309 nan 8.210 nan 0.000 0.427 432 A N 0.905 123.782 122.820 0.094 0.000 1.872 432 A HA -0.162 4.158 4.320 0.000 0.000 0.214 432 A C 2.260 179.887 177.584 0.071 0.000 1.187 432 A CA 1.507 53.611 52.037 0.111 0.000 0.614 432 A CB -0.940 18.104 19.000 0.073 0.000 0.826 432 A HN 0.553 nan 8.150 nan 0.000 0.442 433 L N -0.440 120.794 121.223 0.018 0.000 2.191 433 L HA -0.208 4.132 4.340 0.000 0.000 0.212 433 L C 2.500 179.335 176.870 -0.059 0.000 1.103 433 L CA 2.276 57.111 54.840 -0.008 0.000 0.769 433 L CB -0.244 41.805 42.059 -0.016 0.000 0.908 433 L HN 0.523 nan 8.230 nan 0.000 0.438 434 Q N -0.109 119.600 119.800 -0.153 0.000 2.226 434 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 434 Q C 0.432 176.146 176.000 -0.477 0.000 0.975 434 Q CA 1.752 57.326 55.803 -0.381 0.000 0.866 434 Q CB -0.289 28.064 28.738 -0.642 0.000 0.915 434 Q HN 0.726 nan 8.270 nan 0.000 0.440 435 Y N 0.823 121.129 120.300 0.009 0.000 2.781 435 Y HA 0.250 4.800 4.550 0.000 0.000 0.326 435 Y C -0.438 175.464 175.900 0.003 0.000 1.019 435 Y CA -0.762 57.341 58.100 0.005 0.000 1.372 435 Y CB 0.339 38.800 38.460 0.001 0.000 1.260 435 Y HN 0.042 nan 8.280 nan 0.000 0.546 436 D N 0.581 121.040 120.400 0.100 0.000 2.706 436 D HA -0.221 4.420 4.640 0.000 0.000 0.230 436 D C 0.554 176.893 176.300 0.065 0.000 1.184 436 D CA 1.029 55.068 54.000 0.065 0.000 0.628 436 D CB -0.678 40.157 40.800 0.057 0.000 1.019 436 D HN 0.501 nan 8.370 nan 0.000 0.415 437 A N 0.166 123.030 122.820 0.072 0.000 2.246 437 A HA 0.695 5.015 4.320 0.000 0.000 0.291 437 A C 0.777 178.372 177.584 0.019 0.000 1.103 437 A CA 0.112 52.177 52.037 0.046 0.000 0.844 437 A CB 0.982 20.017 19.000 0.059 0.000 1.136 437 A HN 0.334 nan 8.150 nan 0.000 0.500 438 S N -0.895 114.799 115.700 -0.011 0.000 2.568 438 S HA 0.465 4.935 4.470 0.000 0.000 0.302 438 S C 0.836 175.390 174.600 -0.076 0.000 1.082 438 S CA 0.100 58.275 58.200 -0.042 0.000 1.009 438 S CB 1.448 64.603 63.200 -0.075 0.000 1.069 438 S HN 0.662 nan 8.310 nan 0.000 0.500 439 S N 1.102 116.758 115.700 -0.074 0.000 2.390 439 S HA -0.270 4.200 4.470 0.000 0.000 0.234 439 S C 1.708 176.187 174.600 -0.202 0.000 1.063 439 S CA 2.202 60.362 58.200 -0.065 0.000 1.108 439 S CB -0.782 62.432 63.200 0.025 0.000 0.975 439 S HN 0.925 nan 8.310 nan 0.000 0.442 440 E N 0.574 120.459 120.200 -0.526 0.000 2.085 440 E HA -0.221 4.130 4.350 0.000 0.000 0.194 440 E C 1.565 178.010 176.600 -0.259 0.000 0.994 440 E CA 1.533 57.495 56.400 -0.729 0.000 0.801 440 E CB -0.100 29.063 29.700 -0.894 0.000 0.743 440 E HN 0.398 nan 8.360 nan 0.000 0.453 441 D N 0.544 120.845 120.400 -0.165 0.000 2.106 441 D HA -0.205 4.436 4.640 0.000 0.000 0.191 441 D C 2.027 178.319 176.300 -0.014 0.000 0.997 441 D CA 1.339 55.299 54.000 -0.067 0.000 0.834 441 D CB -0.335 40.441 40.800 -0.041 0.000 0.956 441 D HN 0.366 nan 8.370 nan 0.000 0.448 442 I N -0.147 120.425 120.570 0.003 0.000 2.830 442 I HA -0.102 4.069 4.170 0.000 0.000 0.263 442 I C 1.860 178.045 176.117 0.113 0.000 1.230 442 I CA 0.694 62.033 61.300 0.065 0.000 1.480 442 I CB 0.150 38.191 38.000 0.069 0.000 1.095 442 I HN -0.147 nan 8.210 nan 0.000 0.455 443 A N 0.656 123.509 122.820 0.055 0.000 2.021 443 A HA -0.061 4.260 4.320 0.000 0.000 0.216 443 A C 2.334 179.974 177.584 0.093 0.000 1.163 443 A CA 0.530 52.612 52.037 0.075 0.000 0.676 443 A CB -0.429 18.640 19.000 0.116 0.000 0.818 443 A HN 0.409 nan 8.150 nan 0.000 0.453 444 R N -0.351 120.185 120.500 0.061 0.000 2.235 444 R HA 0.035 4.375 4.340 0.000 0.000 0.213 444 R C -0.221 176.126 176.300 0.078 0.000 1.059 444 R CA 0.251 56.385 56.100 0.055 0.000 0.997 444 R CB -0.179 30.130 30.300 0.015 0.000 0.884 444 R HN 0.312 nan 8.270 nan 0.000 0.462 445 V N 0.924 120.908 119.914 0.117 0.000 2.572 445 V HA -0.041 4.080 4.120 0.000 0.000 0.291 445 V C 0.409 176.602 176.094 0.165 0.000 1.039 445 V CA -0.632 61.720 62.300 0.087 0.000 1.055 445 V CB 0.970 32.801 31.823 0.013 0.000 0.969 445 V HN 0.257 nan 8.190 nan 0.000 0.482 446 C N 7.260 126.603 119.300 0.072 0.000 2.555 446 C HA 0.379 4.840 4.460 0.000 0.000 0.385 446 C C 0.297 175.343 174.990 0.093 0.000 1.296 446 C CA -0.402 58.690 59.018 0.123 0.000 1.757 446 C CB -1.653 26.123 27.740 0.059 0.000 2.445 446 C HN 0.901 nan 8.230 nan 0.000 0.571 447 H N 3.745 122.828 119.070 0.022 0.000 2.458 447 H HA 0.543 5.100 4.556 0.001 0.000 0.330 447 H C 0.490 175.842 175.328 0.041 0.000 1.111 447 H CA 0.174 56.235 56.048 0.021 0.000 1.245 447 H CB 1.146 30.909 29.762 0.001 0.000 1.456 447 H HN 0.878 nan 8.280 nan 0.000 0.488 448 A N 3.050 125.959 122.820 0.148 0.000 2.524 448 A HA 0.118 4.438 4.320 0.000 0.000 0.250 448 A C -0.153 177.527 177.584 0.159 0.000 1.078 448 A CA 0.085 52.198 52.037 0.127 0.000 0.761 448 A CB -0.386 18.664 19.000 0.083 0.000 1.012 448 A HN 0.767 nan 8.150 nan 0.000 0.500 449 H N 4.303 123.404 119.070 0.052 0.000 2.458 449 H HA 0.597 5.153 4.556 0.000 0.000 0.330 449 H C -2.505 172.845 175.328 0.036 0.000 1.111 449 H CA -2.039 54.031 56.048 0.038 0.000 1.245 449 H CB 1.667 31.446 29.762 0.028 0.000 1.456 449 H HN 0.534 nan 8.280 nan 0.000 0.488 450 P HA 0.246 nan 4.420 nan 0.000 0.300 450 P C -1.199 176.090 177.300 -0.018 0.000 1.356 450 P CA -0.521 62.535 63.100 -0.074 0.000 0.823 450 P CB 1.309 33.042 31.700 0.056 0.000 0.934 451 T N -0.557 113.965 114.554 -0.053 0.000 2.903 451 T HA 0.328 4.678 4.350 0.000 0.000 0.299 451 T C 1.275 176.005 174.700 0.049 0.000 1.093 451 T CA -0.904 61.210 62.100 0.024 0.000 1.002 451 T CB 1.139 70.042 68.868 0.060 0.000 1.127 451 T HN 0.065 nan 8.240 nan 0.000 0.488 452 M N 0.972 120.627 119.600 0.091 0.000 2.446 452 M HA -0.025 4.455 4.480 0.000 0.000 0.263 452 M C 2.149 178.593 176.300 0.240 0.000 1.066 452 M CA 0.818 56.235 55.300 0.195 0.000 1.087 452 M CB -1.545 31.111 32.600 0.093 0.000 1.406 452 M HN 0.728 nan 8.290 nan 0.000 0.459 453 S N 0.802 116.594 115.700 0.154 0.000 2.399 453 S HA -0.131 4.339 4.470 0.000 0.000 0.231 453 S C 1.697 176.352 174.600 0.093 0.000 1.022 453 S CA 1.024 59.328 58.200 0.173 0.000 0.983 453 S CB -0.195 63.129 63.200 0.208 0.000 0.803 453 S HN 0.548 nan 8.310 nan 0.000 0.480 454 E N 1.381 121.574 120.200 -0.012 0.000 2.171 454 E HA -0.171 4.180 4.350 0.000 0.000 0.197 454 E C 2.294 178.678 176.600 -0.359 0.000 0.997 454 E CA 0.997 57.257 56.400 -0.234 0.000 0.810 454 E CB -0.275 29.277 29.700 -0.247 0.000 0.738 454 E HN 0.546 nan 8.360 nan 0.000 0.467 455 A N 1.211 123.897 122.820 -0.224 0.000 1.978 455 A HA -0.197 4.123 4.320 0.000 0.000 0.220 455 A C 2.140 179.542 177.584 -0.304 0.000 1.170 455 A CA 1.155 52.981 52.037 -0.351 0.000 0.636 455 A CB -0.541 18.251 19.000 -0.346 0.000 0.810 455 A HN 0.172 nan 8.150 nan 0.000 0.448 456 I N -0.907 119.575 120.570 -0.146 0.000 2.353 456 I HA -0.201 3.969 4.170 0.000 0.000 0.248 456 I C 2.497 178.520 176.117 -0.156 0.000 1.119 456 I CA 1.637 62.892 61.300 -0.076 0.000 1.417 456 I CB -0.276 37.755 38.000 0.052 0.000 1.078 456 I HN 0.403 nan 8.210 nan 0.000 0.421 457 K N 1.088 121.284 120.400 -0.340 0.000 2.097 457 K HA -0.180 4.140 4.320 0.000 0.000 0.205 457 K C 1.994 178.402 176.600 -0.320 0.000 1.050 457 K CA 1.254 57.284 56.287 -0.428 0.000 0.938 457 K CB 0.127 32.099 32.500 -0.882 0.000 0.718 457 K HN 0.191 nan 8.250 nan 0.000 0.442 458 E N 0.440 120.348 120.200 -0.487 0.000 2.047 458 E HA -0.148 4.202 4.350 0.000 0.000 0.191 458 E C 2.006 178.447 176.600 -0.266 0.000 0.987 458 E CA 1.173 57.242 56.400 -0.552 0.000 0.799 458 E CB -0.277 28.541 29.700 -1.470 0.000 0.752 458 E HN 0.436 nan 8.360 nan 0.000 0.449 459 A N 1.388 124.087 122.820 -0.202 0.000 2.076 459 A HA -0.097 4.223 4.320 0.000 0.000 0.220 459 A C 2.293 179.889 177.584 0.020 0.000 1.160 459 A CA 1.797 53.830 52.037 -0.006 0.000 0.653 459 A CB -0.365 18.643 19.000 0.014 0.000 0.801 459 A HN 0.261 nan 8.150 nan 0.000 0.455 460 A N -0.259 122.561 122.820 0.001 0.000 1.843 460 A HA 0.023 4.343 4.320 0.000 0.000 0.213 460 A C 2.177 179.867 177.584 0.176 0.000 1.202 460 A CA 1.503 53.585 52.037 0.075 0.000 0.607 460 A CB -0.577 18.454 19.000 0.052 0.000 0.847 460 A HN 0.476 nan 8.150 nan 0.000 0.445 461 M N 0.157 119.847 119.600 0.149 0.000 2.106 461 M HA -0.177 4.303 4.480 0.000 0.000 0.259 461 M C 2.277 178.577 176.300 0.001 0.000 1.068 461 M CA 1.591 56.981 55.300 0.151 0.000 1.100 461 M CB -0.530 32.089 32.600 0.031 0.000 1.351 461 M HN 0.424 nan 8.290 nan 0.000 0.404 462 A N -0.422 122.412 122.820 0.023 0.000 2.234 462 A HA -0.112 4.208 4.320 0.000 0.000 0.216 462 A C 2.084 179.688 177.584 0.034 0.000 1.167 462 A CA 1.863 53.914 52.037 0.024 0.000 0.698 462 A CB -0.893 18.152 19.000 0.076 0.000 0.779 462 A HN 0.509 nan 8.150 nan 0.000 0.475 463 T N -1.447 113.161 114.554 0.089 0.000 2.818 463 T HA 0.032 4.383 4.350 0.000 0.000 0.246 463 T C 1.826 176.615 174.700 0.148 0.000 1.036 463 T CA 1.529 63.705 62.100 0.126 0.000 1.160 463 T CB -0.398 68.566 68.868 0.160 0.000 0.869 463 T HN 0.777 nan 8.240 nan 0.000 0.419 464 Y N 1.225 121.536 120.300 0.017 0.000 2.347 464 Y HA 0.331 4.882 4.550 0.001 0.000 0.294 464 Y C 1.512 177.418 175.900 0.010 0.000 1.117 464 Y CA 0.622 58.731 58.100 0.015 0.000 1.184 464 Y CB -0.520 37.949 38.460 0.016 0.000 1.047 464 Y HN 0.162 nan 8.280 nan 0.000 0.546 465 D N 0.084 119.926 120.400 -0.929 0.000 3.305 465 D HA 0.259 4.900 4.640 0.000 0.000 0.221 465 D C -0.949 175.159 176.300 -0.320 0.000 1.187 465 D CA -0.261 53.322 54.000 -0.696 0.000 1.276 465 D CB 0.664 40.847 40.800 -1.027 0.000 0.924 465 D HN 0.074 nan 8.370 nan 0.000 0.189 466 K N -0.431 119.806 120.400 -0.271 0.000 2.550 466 K HA 0.443 4.763 4.320 0.000 0.000 0.252 466 K C -2.851 173.694 176.600 -0.092 0.000 0.943 466 K CA -1.723 54.486 56.287 -0.130 0.000 0.806 466 K CB 2.069 34.511 32.500 -0.097 0.000 1.289 466 K HN 0.058 nan 8.250 nan 0.000 0.435 467 P HA 0.201 nan 4.420 nan 0.000 0.274 467 P C 0.053 177.366 177.300 0.022 0.000 1.237 467 P CA -0.302 62.810 63.100 0.020 0.000 0.793 467 P CB 0.607 32.378 31.700 0.118 0.000 0.977 468 I N 0.351 120.941 120.570 0.034 0.000 3.956 468 I HA 0.076 4.247 4.170 0.000 0.000 0.333 468 I C 0.436 176.393 176.117 -0.266 0.000 1.302 468 I CA 0.450 61.705 61.300 -0.075 0.000 1.122 468 I CB -0.443 37.510 38.000 -0.077 0.000 1.013 468 I HN 0.417 nan 8.210 nan 0.000 0.405 469 H N -0.661 118.487 119.070 0.130 0.000 3.182 469 H HA 0.449 5.005 4.556 0.000 0.000 0.254 469 H C -0.452 175.004 175.328 0.213 0.000 1.197 469 H CA -0.141 56.023 56.048 0.193 0.000 1.061 469 H CB 1.092 31.019 29.762 0.275 0.000 1.722 469 H HN 0.082 nan 8.280 nan 0.000 0.662 470 I N 0.000 120.711 120.570 0.235 0.000 2.984 470 I HA 0.000 4.170 4.170 0.000 0.000 0.288 470 I CA 0.000 61.364 61.300 0.107 0.000 1.566 470 I CB 0.000 38.026 38.000 0.043 0.000 1.214 470 I HN 0.000 nan 8.210 nan 0.000 0.494