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 1cle_1_B DATA FIRST_RESID 1 DATA SEQUENCE APTAKLANGD TITGLNAIIN EAFLGIPFAE PPVGNLRFKD PVPYSGSLNG DATA SEQUENCE QKFTSYGPSc MQQNPEGTFE ENLGKTALDL VMQSKVFQAV LPQSEDcLTI DATA SEQUENCE NVVRPPGTKA GANLPVMLWI FGGGFEIGSP TIFPPAQMVT KSVLMGKPII DATA SEQUENCE HVAVNYRVAS WGFLAGDDIK AEGSGNAGLK DQRLGMQWVA DNIAGFGGDP DATA SEQUENCE SKVTIFGESA GSMSVLCHLI WNDGDNTYKG KPLFRAGIMQ SGAMVPSDPV DATA SEQUENCE DGTYGNEIYD LFVSSAGcGS ASDKLAcLRS ASSDTLLDAT NNTPGFLAYS DATA SEQUENCE SLRLSYLPRP DGKNITDDMY KLVRDGKYAS VPVIIGDQND EGTVFGLSSL DATA SEQUENCE NVTTNAQARA YFKQSFIHAS DAEIDTLMAA YPQDITQGSP FDTGIFNAIT DATA SEQUENCE PQFKRISAVL GDLAFIHARR YFLNHFQGGT KYSFLSKQLS GLPIMGTFHA DATA SEQUENCE NDIVWQDYLL GSGSVIYNNA FIAFATDLDP NTAGLLVNWP KYTSSSQSGN DATA SEQUENCE NLMMINALGL YTGKDNFRTA GYDALMTNPS SFFV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 P HA 0.448 nan 4.420 nan 0.000 0.271 2 P C -0.165 177.226 177.300 0.151 0.000 1.216 2 P CA 0.863 63.980 63.100 0.028 0.000 0.776 2 P CB 1.183 32.833 31.700 -0.085 0.000 0.881 3 T N -0.745 113.961 114.554 0.253 0.000 2.901 3 T HA 0.887 5.204 4.350 -0.055 0.000 0.293 3 T C -1.054 173.744 174.700 0.163 0.000 1.084 3 T CA -0.935 61.337 62.100 0.287 0.000 1.008 3 T CB 2.023 70.966 68.868 0.125 0.000 1.170 3 T HN 0.435 nan 8.240 nan 0.000 0.509 4 A N 0.922 123.686 122.820 -0.094 0.000 2.594 4 A HA 0.775 5.062 4.320 -0.055 0.000 0.295 4 A C -1.230 176.093 177.584 -0.435 0.000 1.071 4 A CA -1.003 50.710 52.037 -0.540 0.000 0.685 4 A CB 1.636 19.696 19.000 -1.566 0.000 1.285 4 A HN 0.889 nan 8.150 nan 0.000 0.405 5 K N 1.578 121.729 120.400 -0.416 0.000 2.274 5 K HA 0.639 4.926 4.320 -0.055 0.000 0.262 5 K C -0.764 175.679 176.600 -0.263 0.000 0.961 5 K CA -0.442 55.696 56.287 -0.248 0.000 0.833 5 K CB 0.971 33.382 32.500 -0.147 0.000 1.102 5 K HN 0.676 nan 8.250 nan 0.000 0.436 6 L N 2.414 123.538 121.223 -0.164 0.000 2.466 6 L HA 0.171 4.478 4.340 -0.055 0.000 0.257 6 L C 1.660 178.462 176.870 -0.113 0.000 1.189 6 L CA -0.207 54.555 54.840 -0.131 0.000 0.813 6 L CB 0.791 42.831 42.059 -0.031 0.000 1.118 6 L HN 0.833 nan 8.230 nan 0.000 0.471 7 A N 1.716 124.452 122.820 -0.140 0.000 1.986 7 A HA -0.211 4.076 4.320 -0.055 0.000 0.220 7 A C 1.713 179.266 177.584 -0.052 0.000 1.171 7 A CA 1.970 53.946 52.037 -0.101 0.000 0.640 7 A CB -0.815 18.114 19.000 -0.119 0.000 0.811 7 A HN 0.954 nan 8.150 nan 0.000 0.451 8 N N -1.025 117.659 118.700 -0.027 0.000 2.521 8 N HA 0.191 4.898 4.740 -0.055 0.000 0.188 8 N C 1.084 176.598 175.510 0.006 0.000 1.146 8 N CA 1.563 54.616 53.050 0.005 0.000 0.893 8 N CB -0.354 38.157 38.487 0.041 0.000 0.975 8 N HN 0.840 nan 8.380 nan 0.000 0.451 9 G N -0.474 108.319 108.800 -0.011 0.000 2.279 9 G HA2 -0.256 3.671 3.960 -0.055 0.000 0.223 9 G HA3 -0.256 3.671 3.960 -0.055 0.000 0.223 9 G C -0.431 174.469 174.900 -0.000 0.000 1.015 9 G CA 0.035 45.129 45.100 -0.010 0.000 0.621 9 G HN 0.455 nan 8.290 nan 0.000 0.506 10 D N 1.702 122.116 120.400 0.024 0.000 2.548 10 D HA 0.421 5.028 4.640 -0.055 0.000 0.231 10 D C 0.506 176.823 176.300 0.027 0.000 1.142 10 D CA 1.183 55.214 54.000 0.051 0.000 0.866 10 D CB 0.694 41.555 40.800 0.102 0.000 1.190 10 D HN 0.184 nan 8.370 nan 0.000 0.469 11 T N 2.053 116.635 114.554 0.047 0.000 2.797 11 T HA 0.615 4.932 4.350 -0.055 0.000 0.279 11 T C 0.257 175.020 174.700 0.104 0.000 0.991 11 T CA -0.675 61.445 62.100 0.033 0.000 0.979 11 T CB 0.519 69.401 68.868 0.024 0.000 0.943 11 T HN 0.309 nan 8.240 nan 0.000 0.444 12 I N -0.434 120.218 120.570 0.138 0.000 3.002 12 I HA 0.819 4.956 4.170 -0.055 0.000 0.310 12 I C -0.521 175.806 176.117 0.351 0.000 1.087 12 I CA -0.863 60.620 61.300 0.305 0.000 1.017 12 I CB 2.470 40.794 38.000 0.540 0.000 1.226 12 I HN 0.329 nan 8.210 nan 0.000 0.443 13 T N 2.175 116.934 114.554 0.343 0.000 2.888 13 T HA 0.709 5.026 4.350 -0.055 0.000 0.284 13 T C 0.125 174.928 174.700 0.171 0.000 1.017 13 T CA -0.420 61.825 62.100 0.243 0.000 1.022 13 T CB 1.706 70.616 68.868 0.070 0.000 1.013 13 T HN 0.985 nan 8.240 nan 0.000 0.465 14 G N 0.731 109.401 108.800 -0.216 0.000 3.107 14 G HA2 0.703 4.630 3.960 -0.055 0.000 0.232 14 G HA3 0.703 4.630 3.960 -0.055 0.000 0.232 14 G C -1.499 173.188 174.900 -0.356 0.000 1.339 14 G CA -0.661 44.059 45.100 -0.634 0.000 1.033 14 G HN 0.668 nan 8.290 nan 0.000 0.567 15 L N 0.037 121.043 121.223 -0.362 0.000 2.341 15 L HA 0.585 4.892 4.340 -0.055 0.000 0.278 15 L C -0.668 176.092 176.870 -0.182 0.000 1.005 15 L CA -0.858 53.859 54.840 -0.206 0.000 0.818 15 L CB 1.889 43.853 42.059 -0.158 0.000 1.259 15 L HN 0.472 nan 8.230 nan 0.000 0.418 16 N N 3.855 122.483 118.700 -0.120 0.000 2.414 16 N HA 0.488 5.194 4.740 -0.055 0.000 0.256 16 N C -0.030 175.442 175.510 -0.063 0.000 1.029 16 N CA 0.260 53.261 53.050 -0.082 0.000 0.948 16 N CB 1.782 40.235 38.487 -0.057 0.000 1.102 16 N HN 0.715 nan 8.380 nan 0.000 0.496 17 A N 3.930 126.717 122.820 -0.055 0.000 2.500 17 A HA 0.363 4.650 4.320 -0.055 0.000 0.267 17 A C 1.220 178.786 177.584 -0.029 0.000 1.290 17 A CA -0.181 51.830 52.037 -0.043 0.000 0.928 17 A CB -0.769 18.203 19.000 -0.045 0.000 1.066 17 A HN 0.900 nan 8.150 nan 0.000 0.516 18 I N -1.785 118.771 120.570 -0.024 0.000 4.519 18 I HA -0.473 3.664 4.170 -0.055 0.000 0.056 18 I C 1.838 177.950 176.117 -0.009 0.000 0.610 18 I CA 2.154 63.445 61.300 -0.015 0.000 0.951 18 I CB -1.145 36.847 38.000 -0.014 0.000 0.858 18 I HN 0.516 nan 8.210 nan 0.000 0.164 19 I N 0.569 121.132 120.570 -0.012 0.000 2.830 19 I HA 0.080 4.217 4.170 -0.055 0.000 0.263 19 I C 0.647 176.763 176.117 -0.002 0.000 1.230 19 I CA 1.388 62.684 61.300 -0.008 0.000 1.480 19 I CB -0.425 37.567 38.000 -0.014 0.000 1.095 19 I HN 0.710 nan 8.210 nan 0.000 0.455 20 N N -0.386 118.312 118.700 -0.004 0.000 3.227 20 N HA 0.347 5.054 4.740 -0.055 0.000 0.241 20 N C -1.593 173.917 175.510 0.000 0.000 1.480 20 N CA -0.930 52.126 53.050 0.010 0.000 0.886 20 N CB 0.878 39.370 38.487 0.008 0.000 1.406 20 N HN 0.150 nan 8.380 nan 0.000 0.514 21 E N -0.663 119.551 120.200 0.024 0.000 2.199 21 E HA 0.767 5.084 4.350 -0.055 0.000 0.269 21 E C -1.239 175.356 176.600 -0.009 0.000 0.899 21 E CA -1.245 55.145 56.400 -0.016 0.000 0.772 21 E CB 2.088 31.810 29.700 0.036 0.000 1.155 21 E HN 0.713 nan 8.360 nan 0.000 0.408 22 A N 2.842 125.574 122.820 -0.148 0.000 2.393 22 A HA 0.677 4.964 4.320 -0.055 0.000 0.306 22 A C -1.457 175.987 177.584 -0.233 0.000 1.050 22 A CA -0.626 51.358 52.037 -0.089 0.000 0.724 22 A CB 0.537 19.478 19.000 -0.099 0.000 1.248 22 A HN 0.532 nan 8.150 nan 0.000 0.424 23 F N 2.625 122.630 119.950 0.092 0.000 2.359 23 F HA 0.451 4.944 4.527 -0.056 0.000 0.370 23 F C -0.220 175.600 175.800 0.032 0.000 1.077 23 F CA -0.283 57.816 58.000 0.165 0.000 1.136 23 F CB 1.166 40.376 39.000 0.350 0.000 1.387 23 F HN 0.351 nan 8.300 nan 0.000 0.468 24 L N 2.065 123.347 121.223 0.098 0.000 2.309 24 L HA 0.731 5.038 4.340 -0.055 0.000 0.282 24 L C 0.969 177.876 176.870 0.062 0.000 1.036 24 L CA -0.904 53.886 54.840 -0.083 0.000 0.806 24 L CB 1.537 43.344 42.059 -0.419 0.000 1.220 24 L HN 0.799 nan 8.230 nan 0.000 0.429 25 G N 2.890 111.698 108.800 0.014 0.000 2.149 25 G HA2 -0.242 3.685 3.960 -0.055 0.000 0.235 25 G HA3 -0.242 3.685 3.960 -0.055 0.000 0.235 25 G C -0.116 174.795 174.900 0.018 0.000 1.018 25 G CA -0.444 44.704 45.100 0.080 0.000 0.728 25 G HN 0.492 nan 8.290 nan 0.000 0.508 26 I N 2.493 122.917 120.570 -0.245 0.000 2.452 26 I HA 0.249 4.386 4.170 -0.055 0.000 0.287 26 I C -1.383 174.523 176.117 -0.352 0.000 1.079 26 I CA -1.996 58.975 61.300 -0.549 0.000 1.387 26 I CB 0.908 38.550 38.000 -0.598 0.000 1.404 26 I HN -0.032 nan 8.210 nan 0.000 0.522 27 P HA 0.044 nan 4.420 nan 0.000 0.282 27 P C -0.178 176.894 177.300 -0.381 0.000 1.262 27 P CA -0.071 62.784 63.100 -0.409 0.000 0.773 27 P CB 0.606 31.947 31.700 -0.598 0.000 0.879 28 F N 1.567 121.316 119.950 -0.336 0.000 2.706 28 F HA 0.695 5.188 4.527 -0.056 0.000 0.308 28 F C 0.088 175.934 175.800 0.076 0.000 1.095 28 F CA -0.691 57.191 58.000 -0.196 0.000 1.244 28 F CB 0.224 38.922 39.000 -0.504 0.000 1.063 28 F HN 0.316 nan 8.300 nan 0.000 0.582 29 A N 0.225 122.829 122.820 -0.360 0.000 2.587 29 A HA 0.583 4.870 4.320 -0.055 0.000 0.293 29 A C -0.856 176.731 177.584 0.006 0.000 1.087 29 A CA -0.818 51.121 52.037 -0.163 0.000 0.692 29 A CB 1.009 19.754 19.000 -0.425 0.000 1.291 29 A HN 0.079 nan 8.150 nan 0.000 0.407 30 E N 1.132 121.375 120.200 0.071 0.000 2.392 30 E HA 0.248 4.565 4.350 -0.055 0.000 0.264 30 E C -2.339 174.263 176.600 0.004 0.000 1.024 30 E CA -1.457 54.989 56.400 0.077 0.000 0.903 30 E CB -0.047 29.667 29.700 0.023 0.000 0.963 30 E HN 0.250 nan 8.360 nan 0.000 0.432 31 P HA -0.010 nan 4.420 nan 0.000 0.258 31 P C -2.157 175.124 177.300 -0.030 0.000 1.187 31 P CA -0.616 62.470 63.100 -0.022 0.000 0.767 31 P CB -0.092 31.608 31.700 0.000 0.000 0.770 32 P HA 0.025 nan 4.420 nan 0.000 0.225 32 P C -0.374 176.893 177.300 -0.054 0.000 1.768 32 P CA 0.368 63.439 63.100 -0.048 0.000 0.943 32 P CB 0.163 31.833 31.700 -0.050 0.000 1.936 33 V N 0.518 120.409 119.914 -0.038 0.000 2.850 33 V HA 0.580 4.667 4.120 -0.055 0.000 0.315 33 V C 1.528 177.607 176.094 -0.025 0.000 1.064 33 V CA 0.763 63.045 62.300 -0.030 0.000 0.979 33 V CB 1.050 32.864 31.823 -0.015 0.000 1.039 33 V HN 0.631 nan 8.190 nan 0.000 0.452 34 G N 3.323 112.115 108.800 -0.014 0.000 2.665 34 G HA2 -0.369 3.557 3.960 -0.055 0.000 0.326 34 G HA3 -0.369 3.557 3.960 -0.055 0.000 0.326 34 G C 0.817 175.713 174.900 -0.007 0.000 1.231 34 G CA 0.865 45.965 45.100 0.000 0.000 0.992 34 G HN 0.704 nan 8.290 nan 0.000 0.549 35 N N 0.942 119.648 118.700 0.010 0.000 2.571 35 N HA 0.076 4.783 4.740 -0.055 0.000 0.189 35 N C 1.961 177.480 175.510 0.014 0.000 1.154 35 N CA 0.705 53.768 53.050 0.023 0.000 0.907 35 N CB 0.007 38.512 38.487 0.030 0.000 0.977 35 N HN 0.479 nan 8.380 nan 0.000 0.449 36 L N 0.023 121.239 121.223 -0.012 0.000 2.585 36 L HA 0.157 4.464 4.340 -0.055 0.000 0.226 36 L C 0.574 177.407 176.870 -0.061 0.000 1.113 36 L CA -0.087 54.743 54.840 -0.016 0.000 0.876 36 L CB 0.271 42.322 42.059 -0.014 0.000 1.072 36 L HN -0.072 nan 8.230 nan 0.000 0.468 37 R N -0.025 120.386 120.500 -0.149 0.000 2.698 37 R HA -0.026 4.281 4.340 -0.055 0.000 0.266 37 R C 0.341 176.416 176.300 -0.375 0.000 1.026 37 R CA 0.120 55.963 56.100 -0.428 0.000 1.102 37 R CB 0.106 29.957 30.300 -0.749 0.000 0.978 37 R HN 0.019 nan 8.270 nan 0.000 0.436 38 F N -1.880 118.123 119.950 0.088 0.000 2.890 38 F HA -0.363 4.130 4.527 -0.057 0.000 0.346 38 F C 0.400 176.216 175.800 0.027 0.000 0.660 38 F CA 1.047 59.075 58.000 0.045 0.000 1.091 38 F CB -1.598 37.431 39.000 0.049 0.000 1.535 38 F HN 0.506 nan 8.300 nan 0.000 0.314 39 K N 0.714 121.180 120.400 0.110 0.000 2.090 39 K HA 0.359 4.646 4.320 -0.055 0.000 0.249 39 K C 0.133 176.770 176.600 0.062 0.000 0.995 39 K CA -0.987 55.352 56.287 0.085 0.000 0.914 39 K CB 0.493 33.031 32.500 0.064 0.000 1.057 39 K HN -0.164 nan 8.250 nan 0.000 0.462 40 D N 2.753 123.192 120.400 0.066 0.000 2.478 40 D HA 0.006 4.613 4.640 -0.055 0.000 0.234 40 D C -2.168 174.167 176.300 0.058 0.000 1.154 40 D CA -0.510 53.533 54.000 0.072 0.000 0.874 40 D CB 0.211 41.061 40.800 0.083 0.000 1.198 40 D HN 0.204 nan 8.370 nan 0.000 0.455 41 P HA 0.111 nan 4.420 nan 0.000 0.279 41 P C -0.825 176.510 177.300 0.058 0.000 1.239 41 P CA -0.450 62.675 63.100 0.041 0.000 0.789 41 P CB 0.907 32.632 31.700 0.041 0.000 0.933 42 V N 5.451 125.389 119.914 0.040 0.000 2.439 42 V HA 0.252 4.339 4.120 -0.055 0.000 0.282 42 V C -1.998 174.142 176.094 0.077 0.000 1.039 42 V CA -2.025 60.308 62.300 0.056 0.000 0.913 42 V CB 0.900 32.745 31.823 0.036 0.000 0.983 42 V HN 0.532 nan 8.190 nan 0.000 0.460 43 P HA 0.013 nan 4.420 nan 0.000 0.267 43 P C -0.888 176.520 177.300 0.181 0.000 1.200 43 P CA -0.060 63.148 63.100 0.181 0.000 0.772 43 P CB 0.226 32.036 31.700 0.184 0.000 0.855 44 Y N 2.163 122.531 120.300 0.112 0.000 2.531 44 Y HA 0.074 4.591 4.550 -0.055 0.000 0.347 44 Y C 1.437 177.404 175.900 0.113 0.000 1.024 44 Y CA 0.577 58.733 58.100 0.094 0.000 1.306 44 Y CB 0.300 38.827 38.460 0.112 0.000 1.149 44 Y HN 0.375 nan 8.280 nan 0.000 0.527 45 S N 2.652 118.187 115.700 -0.275 0.000 2.478 45 S HA 0.171 4.608 4.470 -0.055 0.000 0.222 45 S C 1.245 175.701 174.600 -0.240 0.000 1.008 45 S CA 0.091 58.190 58.200 -0.169 0.000 0.928 45 S CB -0.437 62.693 63.200 -0.117 0.000 0.781 45 S HN 0.825 nan 8.310 nan 0.000 0.518 46 G N 1.288 109.688 108.800 -0.667 0.000 2.744 46 G HA2 0.349 4.276 3.960 -0.055 0.000 0.257 46 G HA3 0.349 4.276 3.960 -0.055 0.000 0.257 46 G C -0.458 174.512 174.900 0.117 0.000 1.244 46 G CA -0.069 44.834 45.100 -0.328 0.000 0.916 46 G HN 0.426 nan 8.290 nan 0.000 0.564 47 S N -1.123 114.690 115.700 0.189 0.000 2.478 47 S HA 0.442 4.879 4.470 -0.055 0.000 0.312 47 S C 0.802 175.568 174.600 0.277 0.000 1.094 47 S CA -0.854 57.474 58.200 0.213 0.000 1.081 47 S CB 0.885 64.160 63.200 0.125 0.000 1.007 47 S HN 0.421 nan 8.310 nan 0.000 0.475 48 L N 3.677 125.078 121.223 0.297 0.000 2.693 48 L HA 0.298 4.605 4.340 -0.055 0.000 0.235 48 L C 0.784 177.812 176.870 0.263 0.000 1.127 48 L CA -0.216 54.825 54.840 0.336 0.000 0.914 48 L CB -0.387 41.923 42.059 0.418 0.000 1.193 48 L HN 0.632 nan 8.230 nan 0.000 0.502 49 N N 0.961 119.771 118.700 0.183 0.000 2.359 49 N HA 0.078 4.785 4.740 -0.055 0.000 0.261 49 N C 1.275 176.847 175.510 0.103 0.000 1.267 49 N CA 1.435 54.563 53.050 0.130 0.000 0.864 49 N CB 0.458 39.000 38.487 0.092 0.000 1.063 49 N HN 0.318 nan 8.380 nan 0.000 0.474 50 G N 1.499 110.353 108.800 0.090 0.000 2.179 50 G HA2 -0.304 3.623 3.960 -0.055 0.000 0.260 50 G HA3 -0.304 3.623 3.960 -0.055 0.000 0.260 50 G C -0.054 174.857 174.900 0.018 0.000 0.977 50 G CA 0.271 45.402 45.100 0.051 0.000 0.641 50 G HN 0.647 nan 8.290 nan 0.000 0.533 51 Q N 0.017 119.830 119.800 0.021 0.000 2.260 51 Q HA 0.560 4.866 4.340 -0.055 0.000 0.238 51 Q C 0.152 175.957 176.000 -0.325 0.000 0.948 51 Q CA -0.261 55.446 55.803 -0.160 0.000 0.895 51 Q CB 0.800 29.424 28.738 -0.191 0.000 1.218 51 Q HN 0.490 nan 8.270 nan 0.000 0.470 52 K N 0.077 120.169 120.400 -0.514 0.000 2.221 52 K HA 0.503 4.790 4.320 -0.055 0.000 0.258 52 K C -1.320 174.827 176.600 -0.755 0.000 0.944 52 K CA -0.385 55.640 56.287 -0.436 0.000 0.823 52 K CB 0.829 33.205 32.500 -0.205 0.000 1.113 52 K HN 0.312 nan 8.250 nan 0.000 0.431 53 F N 2.091 122.081 119.950 0.066 0.000 2.451 53 F HA 0.253 4.746 4.527 -0.056 0.000 0.367 53 F C 0.488 176.268 175.800 -0.034 0.000 1.100 53 F CA -0.803 57.228 58.000 0.051 0.000 1.171 53 F CB 1.579 40.673 39.000 0.157 0.000 1.405 53 F HN 0.839 nan 8.300 nan 0.000 0.482 54 T N -3.086 111.471 114.554 0.005 0.000 3.044 54 T HA 0.302 4.619 4.350 -0.055 0.000 0.260 54 T C 0.343 174.997 174.700 -0.076 0.000 1.019 54 T CA 0.095 62.161 62.100 -0.058 0.000 0.921 54 T CB -0.027 68.795 68.868 -0.078 0.000 1.053 54 T HN 0.316 nan 8.240 nan 0.000 0.533 55 S N -0.145 115.522 115.700 -0.056 0.000 2.579 55 S HA 0.647 5.083 4.470 -0.055 0.000 0.272 55 S C -1.381 173.186 174.600 -0.055 0.000 1.141 55 S CA -1.071 57.090 58.200 -0.065 0.000 0.843 55 S CB 0.674 63.872 63.200 -0.003 0.000 1.122 55 S HN 0.154 nan 8.310 nan 0.000 0.468 56 Y N 1.584 121.892 120.300 0.013 0.000 2.526 56 Y HA 0.466 4.985 4.550 -0.051 0.000 0.330 56 Y C 1.568 177.469 175.900 0.001 0.000 1.156 56 Y CA 1.183 59.288 58.100 0.008 0.000 1.419 56 Y CB 0.318 38.765 38.460 -0.021 0.000 1.250 56 Y HN 1.058 nan 8.280 nan 0.000 0.540 57 G N 4.261 113.164 108.800 0.172 0.000 2.611 57 G HA2 0.332 4.258 3.960 -0.055 0.000 0.273 57 G HA3 0.332 4.258 3.960 -0.055 0.000 0.273 57 G C -2.430 172.503 174.900 0.055 0.000 1.305 57 G CA -1.183 43.971 45.100 0.090 0.000 1.010 57 G HN 0.445 nan 8.290 nan 0.000 0.509 58 P HA 0.200 nan 4.420 nan 0.000 0.276 58 P C 0.172 177.440 177.300 -0.053 0.000 1.252 58 P CA -0.309 62.772 63.100 -0.031 0.000 0.802 58 P CB 1.202 32.879 31.700 -0.039 0.000 1.035 59 S N 0.167 115.813 115.700 -0.090 0.000 2.624 59 S HA 0.234 4.670 4.470 -0.055 0.000 0.263 59 S C 0.496 175.027 174.600 -0.116 0.000 1.287 59 S CA -0.614 57.515 58.200 -0.119 0.000 0.990 59 S CB -0.198 62.913 63.200 -0.148 0.000 0.950 59 S HN 0.562 nan 8.310 nan 0.000 0.561 60 c N 2.062 120.593 118.600 -0.115 0.000 2.639 60 c HA 0.346 4.883 4.570 -0.055 0.000 0.360 60 c C 1.176 175.119 174.090 -0.246 0.000 1.351 60 c CA -0.898 55.335 56.329 -0.161 0.000 2.408 60 c CB -0.458 42.000 42.510 -0.087 0.000 2.517 60 c HN 0.786 nan 8.230 nan 0.000 0.696 61 M N 2.229 121.528 119.600 -0.501 0.000 2.250 61 M HA 0.106 4.553 4.480 -0.055 0.000 0.337 61 M C 0.094 176.184 176.300 -0.350 0.000 1.161 61 M CA 1.130 56.023 55.300 -0.679 0.000 1.088 61 M CB -0.223 31.354 32.600 -1.705 0.000 1.639 61 M HN 0.611 nan 8.290 nan 0.000 0.447 62 Q N 1.943 121.671 119.800 -0.121 0.000 2.309 62 Q HA 0.382 4.688 4.340 -0.055 0.000 0.264 62 Q C -0.627 175.503 176.000 0.217 0.000 1.008 62 Q CA -0.487 55.374 55.803 0.096 0.000 0.853 62 Q CB 2.402 31.201 28.738 0.101 0.000 1.314 62 Q HN 0.606 nan 8.270 nan 0.000 0.448 63 Q N 2.199 122.179 119.800 0.299 0.000 2.241 63 Q HA 0.143 4.450 4.340 -0.055 0.000 0.254 63 Q C -0.320 175.800 176.000 0.200 0.000 0.917 63 Q CA -0.592 55.390 55.803 0.298 0.000 0.919 63 Q CB 0.967 29.904 28.738 0.333 0.000 1.237 63 Q HN 0.457 nan 8.270 nan 0.000 0.434 64 N N 5.436 124.218 118.700 0.136 0.000 2.440 64 N HA 0.006 4.712 4.740 -0.055 0.000 0.265 64 N C -1.865 173.661 175.510 0.026 0.000 1.239 64 N CA -1.339 51.740 53.050 0.049 0.000 0.909 64 N CB 1.010 39.512 38.487 0.025 0.000 1.066 64 N HN 0.490 nan 8.380 nan 0.000 0.474 65 P HA -0.054 nan 4.420 nan 0.000 0.234 65 P C 0.073 177.221 177.300 -0.252 0.000 1.167 65 P CA 0.919 63.843 63.100 -0.293 0.000 0.763 65 P CB 0.510 31.812 31.700 -0.663 0.000 0.835 66 E N -0.036 120.083 120.200 -0.135 0.000 2.476 66 E HA 0.160 4.477 4.350 -0.055 0.000 0.196 66 E C 1.190 177.760 176.600 -0.050 0.000 1.029 66 E CA -0.143 56.200 56.400 -0.096 0.000 0.896 66 E CB 0.025 29.672 29.700 -0.088 0.000 1.012 66 E HN 0.173 nan 8.360 nan 0.000 0.475 67 G N 0.725 109.517 108.800 -0.012 0.000 2.554 67 G HA2 0.233 4.160 3.960 -0.055 0.000 0.238 67 G HA3 0.233 4.160 3.960 -0.055 0.000 0.238 67 G C -0.005 174.898 174.900 0.005 0.000 1.259 67 G CA 0.509 45.626 45.100 0.028 0.000 0.843 67 G HN 0.065 nan 8.290 nan 0.000 0.582 68 T N -0.171 114.371 114.554 -0.020 0.000 2.843 68 T HA 0.283 4.599 4.350 -0.055 0.000 0.337 68 T C 0.706 175.328 174.700 -0.131 0.000 1.754 68 T CA -0.111 61.898 62.100 -0.151 0.000 1.052 68 T CB 0.201 68.879 68.868 -0.316 0.000 1.588 68 T HN 0.816 nan 8.240 nan 0.000 0.493 69 F N 0.716 120.701 119.950 0.057 0.000 2.407 69 F HA 0.449 4.945 4.527 -0.050 0.000 0.299 69 F C 0.888 176.704 175.800 0.028 0.000 1.097 69 F CA -0.218 57.807 58.000 0.042 0.000 1.422 69 F CB -0.600 38.422 39.000 0.038 0.000 1.067 69 F HN 0.475 nan 8.300 nan 0.000 0.539 70 E N 1.574 121.554 120.200 -0.366 0.000 2.620 70 E HA 0.207 4.524 4.350 -0.055 0.000 0.255 70 E C -0.327 176.214 176.600 -0.098 0.000 1.346 70 E CA -0.472 55.828 56.400 -0.168 0.000 1.013 70 E CB 0.361 29.896 29.700 -0.274 0.000 1.131 70 E HN 0.455 nan 8.360 nan 0.000 0.608 71 E N 0.786 120.947 120.200 -0.066 0.000 2.241 71 E HA 0.412 4.729 4.350 -0.055 0.000 0.263 71 E C -1.331 175.235 176.600 -0.057 0.000 0.882 71 E CA -0.830 55.541 56.400 -0.048 0.000 0.769 71 E CB 1.045 30.733 29.700 -0.021 0.000 1.185 71 E HN 0.535 nan 8.360 nan 0.000 0.415 72 N N 1.631 120.296 118.700 -0.058 0.000 2.610 72 N HA 0.208 4.915 4.740 -0.055 0.000 0.264 72 N C -0.344 175.136 175.510 -0.050 0.000 1.348 72 N CA -0.886 52.130 53.050 -0.057 0.000 0.819 72 N CB 0.911 39.356 38.487 -0.071 0.000 1.521 72 N HN 0.309 nan 8.380 nan 0.000 0.497 73 L N 0.479 121.674 121.223 -0.047 0.000 2.083 73 L HA 0.127 4.434 4.340 -0.055 0.000 0.209 73 L C 2.345 179.186 176.870 -0.049 0.000 1.083 73 L CA 2.272 57.085 54.840 -0.044 0.000 0.752 73 L CB -0.931 41.103 42.059 -0.042 0.000 0.899 73 L HN 0.972 nan 8.230 nan 0.000 0.433 74 G N -1.014 107.754 108.800 -0.053 0.000 2.446 74 G HA2 -0.357 3.570 3.960 -0.055 0.000 0.217 74 G HA3 -0.357 3.570 3.960 -0.055 0.000 0.217 74 G C 1.733 176.597 174.900 -0.060 0.000 1.168 74 G CA 1.020 46.085 45.100 -0.058 0.000 0.771 74 G HN 0.379 nan 8.290 nan 0.000 0.551 75 K N -0.266 120.100 120.400 -0.056 0.000 2.026 75 K HA -0.091 4.196 4.320 -0.055 0.000 0.208 75 K C 2.593 179.167 176.600 -0.043 0.000 1.048 75 K CA 1.734 57.992 56.287 -0.048 0.000 0.929 75 K CB -0.352 32.122 32.500 -0.044 0.000 0.713 75 K HN 0.284 nan 8.250 nan 0.000 0.439 76 T N 0.939 115.469 114.554 -0.040 0.000 2.708 76 T HA -0.118 4.198 4.350 -0.055 0.000 0.266 76 T C 1.867 176.540 174.700 -0.045 0.000 1.037 76 T CA 1.328 63.406 62.100 -0.036 0.000 1.146 76 T CB -0.350 68.499 68.868 -0.031 0.000 0.865 76 T HN 0.428 nan 8.240 nan 0.000 0.435 77 A N 1.670 124.460 122.820 -0.050 0.000 1.859 77 A HA -0.062 4.224 4.320 -0.055 0.000 0.217 77 A C 2.325 179.864 177.584 -0.076 0.000 1.198 77 A CA 1.437 53.440 52.037 -0.057 0.000 0.629 77 A CB -1.091 17.876 19.000 -0.055 0.000 0.830 77 A HN 0.469 nan 8.150 nan 0.000 0.446 78 L N -0.597 120.575 121.223 -0.085 0.000 2.127 78 L HA -0.221 4.086 4.340 -0.055 0.000 0.211 78 L C 2.012 178.800 176.870 -0.138 0.000 1.089 78 L CA 1.565 56.335 54.840 -0.117 0.000 0.757 78 L CB -0.780 41.216 42.059 -0.105 0.000 0.899 78 L HN 0.377 nan 8.230 nan 0.000 0.434 79 D N -0.063 120.282 120.400 -0.093 0.000 2.178 79 D HA -0.108 4.499 4.640 -0.055 0.000 0.202 79 D C 2.407 178.651 176.300 -0.093 0.000 0.974 79 D CA 0.902 54.853 54.000 -0.081 0.000 0.841 79 D CB 0.033 40.811 40.800 -0.037 0.000 0.953 79 D HN 0.274 nan 8.370 nan 0.000 0.478 80 L N 0.102 121.276 121.223 -0.082 0.000 2.056 80 L HA -0.121 4.186 4.340 -0.055 0.000 0.207 80 L C 2.501 179.313 176.870 -0.097 0.000 1.078 80 L CA 0.617 55.416 54.840 -0.068 0.000 0.749 80 L CB -0.419 41.611 42.059 -0.049 0.000 0.901 80 L HN -0.048 nan 8.230 nan 0.000 0.433 81 V N -0.043 119.784 119.914 -0.146 0.000 2.270 81 V HA -0.298 3.789 4.120 -0.055 0.000 0.245 81 V C 2.475 178.302 176.094 -0.444 0.000 1.043 81 V CA 1.912 64.089 62.300 -0.205 0.000 1.014 81 V CB -0.346 31.354 31.823 -0.205 0.000 0.645 81 V HN 0.392 nan 8.190 nan 0.000 0.447 82 M N -0.759 118.476 119.600 -0.608 0.000 2.296 82 M HA -0.190 4.257 4.480 -0.055 0.000 0.265 82 M C 2.191 178.308 176.300 -0.306 0.000 1.064 82 M CA 1.569 56.345 55.300 -0.873 0.000 1.109 82 M CB -0.314 31.949 32.600 -0.563 0.000 1.396 82 M HN 0.367 nan 8.290 nan 0.000 0.430 83 Q N 0.939 120.649 119.800 -0.150 0.000 2.424 83 Q HA 0.014 4.321 4.340 -0.055 0.000 0.204 83 Q C 0.297 176.306 176.000 0.015 0.000 0.933 83 Q CA 0.038 55.822 55.803 -0.031 0.000 0.929 83 Q CB 0.401 29.124 28.738 -0.025 0.000 1.037 83 Q HN 0.475 nan 8.270 nan 0.000 0.511 84 S N 0.388 116.098 115.700 0.017 0.000 2.560 84 S HA 0.081 4.518 4.470 -0.055 0.000 0.284 84 S C 0.850 175.509 174.600 0.098 0.000 1.327 84 S CA -0.588 57.645 58.200 0.055 0.000 1.055 84 S CB 1.019 64.254 63.200 0.059 0.000 0.868 84 S HN 0.126 nan 8.310 nan 0.000 0.506 85 K N 1.605 122.043 120.400 0.063 0.000 2.147 85 K HA -0.076 4.211 4.320 -0.055 0.000 0.205 85 K C 2.046 178.681 176.600 0.058 0.000 1.049 85 K CA 1.216 57.536 56.287 0.054 0.000 0.936 85 K CB -1.067 31.452 32.500 0.031 0.000 0.722 85 K HN 0.591 nan 8.250 nan 0.000 0.446 86 V N 0.663 120.616 119.914 0.065 0.000 2.307 86 V HA -0.221 3.866 4.120 -0.055 0.000 0.245 86 V C 2.058 178.188 176.094 0.060 0.000 1.045 86 V CA 1.559 63.888 62.300 0.049 0.000 1.024 86 V CB -0.454 31.397 31.823 0.047 0.000 0.651 86 V HN 0.207 nan 8.190 nan 0.000 0.449 87 F N 1.050 120.986 119.950 -0.022 0.000 2.134 87 F HA -0.202 4.284 4.527 -0.068 0.000 0.299 87 F C 2.481 178.263 175.800 -0.029 0.000 1.097 87 F CA 2.386 60.370 58.000 -0.027 0.000 1.264 87 F CB -0.229 38.757 39.000 -0.024 0.000 1.001 87 F HN 0.248 nan 8.300 nan 0.000 0.479 88 Q N -0.378 119.524 119.800 0.169 0.000 2.364 88 Q HA -0.098 4.209 4.340 -0.055 0.000 0.207 88 Q C 2.291 178.278 176.000 -0.022 0.000 0.970 88 Q CA 0.912 56.761 55.803 0.077 0.000 0.888 88 Q CB -0.279 28.513 28.738 0.089 0.000 0.951 88 Q HN 0.542 nan 8.270 nan 0.000 0.469 89 A N 0.102 122.901 122.820 -0.035 0.000 1.930 89 A HA -0.059 4.228 4.320 -0.055 0.000 0.215 89 A C 2.078 179.604 177.584 -0.095 0.000 1.176 89 A CA 1.038 53.044 52.037 -0.050 0.000 0.632 89 A CB -0.337 18.644 19.000 -0.032 0.000 0.819 89 A HN 0.275 nan 8.150 nan 0.000 0.445 90 V N -1.173 118.644 119.914 -0.162 0.000 2.825 90 V HA 0.320 4.407 4.120 -0.055 0.000 0.246 90 V C 0.473 176.405 176.094 -0.269 0.000 1.068 90 V CA 0.975 63.153 62.300 -0.203 0.000 1.088 90 V CB 0.063 31.755 31.823 -0.218 0.000 0.733 90 V HN 0.368 nan 8.190 nan 0.000 0.468 91 L N 3.715 124.706 121.223 -0.388 0.000 2.488 91 L HA 0.434 4.740 4.340 -0.055 0.000 0.250 91 L C -2.469 174.268 176.870 -0.222 0.000 1.280 91 L CA -1.458 53.161 54.840 -0.368 0.000 0.929 91 L CB 1.589 43.304 42.059 -0.573 0.000 1.200 91 L HN 0.207 nan 8.230 nan 0.000 0.495 92 P HA 0.069 nan 4.420 nan 0.000 0.271 92 P C -1.301 175.965 177.300 -0.057 0.000 1.216 92 P CA -0.124 62.939 63.100 -0.062 0.000 0.776 92 P CB 1.112 32.782 31.700 -0.049 0.000 0.881 93 Q N 0.732 120.509 119.800 -0.040 0.000 2.413 93 Q HA 0.764 5.071 4.340 -0.055 0.000 0.276 93 Q C -1.144 174.800 176.000 -0.093 0.000 1.099 93 Q CA -0.961 54.797 55.803 -0.074 0.000 0.814 93 Q CB 2.086 30.780 28.738 -0.073 0.000 1.379 93 Q HN 0.394 nan 8.270 nan 0.000 0.436 94 S N -0.156 115.461 115.700 -0.138 0.000 2.578 94 S HA 0.152 4.589 4.470 -0.055 0.000 0.272 94 S C -0.440 174.042 174.600 -0.197 0.000 1.145 94 S CA -0.505 57.612 58.200 -0.138 0.000 0.835 94 S CB 1.754 64.905 63.200 -0.081 0.000 1.104 94 S HN 0.804 nan 8.310 nan 0.000 0.458 95 E N 0.603 120.686 120.200 -0.195 0.000 2.285 95 E HA -0.029 4.288 4.350 -0.055 0.000 0.194 95 E C -0.405 176.120 176.600 -0.126 0.000 0.997 95 E CA 0.431 56.705 56.400 -0.211 0.000 0.845 95 E CB 0.111 29.719 29.700 -0.154 0.000 0.782 95 E HN 0.514 nan 8.360 nan 0.000 0.491 96 D N 0.359 120.704 120.400 -0.091 0.000 2.453 96 D HA 0.012 4.619 4.640 -0.055 0.000 0.223 96 D C -0.032 176.226 176.300 -0.070 0.000 1.183 96 D CA -0.319 53.642 54.000 -0.064 0.000 0.933 96 D CB 0.052 40.832 40.800 -0.035 0.000 1.038 96 D HN 0.124 nan 8.370 nan 0.000 0.513 97 c N 2.444 120.994 118.600 -0.084 0.000 3.865 97 c HA 0.370 4.907 4.570 -0.055 0.000 0.297 97 c C 0.617 174.670 174.090 -0.061 0.000 1.758 97 c CA -0.673 55.616 56.329 -0.066 0.000 1.778 97 c CB -1.320 41.146 42.510 -0.073 0.000 3.158 97 c HN 0.428 nan 8.230 nan 0.000 0.598 98 L N 4.058 125.190 121.223 -0.151 0.000 2.395 98 L HA 0.345 4.652 4.340 -0.055 0.000 0.268 98 L C 0.597 177.272 176.870 -0.326 0.000 1.223 98 L CA 0.909 55.561 54.840 -0.314 0.000 1.093 98 L CB -0.351 41.341 42.059 -0.611 0.000 1.349 98 L HN 0.609 nan 8.230 nan 0.000 0.427 99 T N -0.429 114.152 114.554 0.045 0.000 2.924 99 T HA 0.725 5.042 4.350 -0.055 0.000 0.291 99 T C -0.502 174.317 174.700 0.198 0.000 1.045 99 T CA -0.726 61.431 62.100 0.095 0.000 1.015 99 T CB 2.853 71.739 68.868 0.030 0.000 1.103 99 T HN 0.228 nan 8.240 nan 0.000 0.496 100 I N 1.023 121.559 120.570 -0.057 0.000 2.785 100 I HA 0.533 4.670 4.170 -0.055 0.000 0.302 100 I C -1.335 174.646 176.117 -0.226 0.000 1.069 100 I CA -1.042 60.091 61.300 -0.278 0.000 1.045 100 I CB 1.839 39.361 38.000 -0.796 0.000 1.236 100 I HN 0.711 nan 8.210 nan 0.000 0.429 101 N N 5.817 124.444 118.700 -0.123 0.000 2.296 101 N HA 0.454 5.161 4.740 -0.055 0.000 0.294 101 N C -1.562 173.941 175.510 -0.012 0.000 1.033 101 N CA -0.439 52.592 53.050 -0.033 0.000 0.839 101 N CB 2.693 41.241 38.487 0.101 0.000 1.395 101 N HN 0.180 nan 8.380 nan 0.000 0.479 102 V N 1.852 121.769 119.914 0.005 0.000 2.487 102 V HA 0.431 4.518 4.120 -0.055 0.000 0.298 102 V C -0.200 176.006 176.094 0.186 0.000 1.028 102 V CA -0.720 61.593 62.300 0.022 0.000 0.860 102 V CB 1.959 33.608 31.823 -0.289 0.000 0.991 102 V HN 0.356 nan 8.190 nan 0.000 0.427 103 V N 6.457 126.479 119.914 0.179 0.000 2.407 103 V HA 0.600 4.687 4.120 -0.055 0.000 0.291 103 V C 0.071 176.269 176.094 0.174 0.000 1.018 103 V CA -0.696 61.698 62.300 0.157 0.000 0.842 103 V CB 1.696 33.556 31.823 0.062 0.000 0.996 103 V HN 1.015 nan 8.190 nan 0.000 0.426 104 R N 4.327 124.943 120.500 0.194 0.000 2.902 104 R HA 0.770 5.077 4.340 -0.055 0.000 0.258 104 R C -3.071 173.303 176.300 0.124 0.000 1.071 104 R CA -2.365 53.839 56.100 0.175 0.000 1.024 104 R CB 1.547 31.987 30.300 0.233 0.000 1.184 104 R HN 0.294 nan 8.270 nan 0.000 0.492 105 P HA 0.116 nan 4.420 nan 0.000 0.271 105 P C -2.381 174.962 177.300 0.072 0.000 1.216 105 P CA -1.093 62.050 63.100 0.072 0.000 0.776 105 P CB 0.275 32.014 31.700 0.065 0.000 0.881 106 P HA -0.030 nan 4.420 nan 0.000 0.265 106 P C 0.772 178.101 177.300 0.048 0.000 1.193 106 P CA 0.949 64.076 63.100 0.045 0.000 0.765 106 P CB 0.224 31.939 31.700 0.026 0.000 0.823 107 G N 1.723 110.555 108.800 0.053 0.000 2.159 107 G HA2 -0.200 3.727 3.960 -0.055 0.000 0.256 107 G HA3 -0.200 3.727 3.960 -0.055 0.000 0.256 107 G C 0.208 175.145 174.900 0.062 0.000 0.977 107 G CA 0.107 45.237 45.100 0.050 0.000 0.652 107 G HN 0.642 nan 8.290 nan 0.000 0.531 108 T N 0.752 115.357 114.554 0.084 0.000 2.901 108 T HA 0.544 4.861 4.350 -0.055 0.000 0.301 108 T C 0.305 175.061 174.700 0.094 0.000 1.012 108 T CA 0.420 62.576 62.100 0.092 0.000 1.135 108 T CB 1.503 70.441 68.868 0.118 0.000 0.936 108 T HN 0.314 nan 8.240 nan 0.000 0.539 109 K N 1.163 121.604 120.400 0.069 0.000 2.385 109 K HA 0.710 4.997 4.320 -0.055 0.000 0.248 109 K C -0.319 176.304 176.600 0.038 0.000 0.955 109 K CA -0.686 55.631 56.287 0.050 0.000 0.816 109 K CB 1.567 34.087 32.500 0.034 0.000 1.250 109 K HN 0.687 nan 8.250 nan 0.000 0.434 110 A N 0.678 123.504 122.820 0.011 0.000 2.565 110 A HA 0.413 4.700 4.320 -0.055 0.000 0.237 110 A C 1.142 178.730 177.584 0.007 0.000 1.053 110 A CA 1.305 53.341 52.037 -0.003 0.000 0.755 110 A CB -0.921 18.055 19.000 -0.040 0.000 0.980 110 A HN 1.017 nan 8.150 nan 0.000 0.506 111 G N 0.425 109.232 108.800 0.012 0.000 2.176 111 G HA2 0.018 3.945 3.960 -0.055 0.000 0.232 111 G HA3 0.018 3.945 3.960 -0.055 0.000 0.232 111 G C 1.142 176.053 174.900 0.018 0.000 0.986 111 G CA 1.004 46.110 45.100 0.010 0.000 0.643 111 G HN 1.977 nan 8.290 nan 0.000 0.522 112 A N 0.428 123.265 122.820 0.029 0.000 2.019 112 A HA 0.244 4.530 4.320 -0.055 0.000 0.219 112 A C 1.409 179.011 177.584 0.030 0.000 1.164 112 A CA 1.899 53.956 52.037 0.033 0.000 0.644 112 A CB -0.614 18.415 19.000 0.047 0.000 0.805 112 A HN 1.487 nan 8.150 nan 0.000 0.449 113 N N -1.303 117.415 118.700 0.031 0.000 2.740 113 N HA -0.129 4.578 4.740 -0.055 0.000 0.248 113 N C -0.722 174.804 175.510 0.027 0.000 1.062 113 N CA 0.237 53.302 53.050 0.025 0.000 0.704 113 N CB -1.322 37.174 38.487 0.015 0.000 0.968 113 N HN 0.524 nan 8.380 nan 0.000 0.547 114 L N 0.050 121.296 121.223 0.038 0.000 2.436 114 L HA 0.390 4.697 4.340 -0.055 0.000 0.265 114 L C -1.768 175.121 176.870 0.032 0.000 1.168 114 L CA -1.619 53.244 54.840 0.037 0.000 0.815 114 L CB 0.367 42.458 42.059 0.053 0.000 1.109 114 L HN -0.169 nan 8.230 nan 0.000 0.462 115 P HA 0.071 nan 4.420 nan 0.000 0.271 115 P C -0.966 176.347 177.300 0.022 0.000 1.218 115 P CA -0.131 62.974 63.100 0.009 0.000 0.780 115 P CB 0.860 32.554 31.700 -0.008 0.000 0.901 116 V N 4.268 124.194 119.914 0.020 0.000 2.513 116 V HA 0.413 4.500 4.120 -0.055 0.000 0.299 116 V C 0.183 176.290 176.094 0.021 0.000 1.035 116 V CA -0.324 61.995 62.300 0.032 0.000 0.889 116 V CB 1.408 33.252 31.823 0.036 0.000 0.988 116 V HN 0.479 nan 8.190 nan 0.000 0.440 117 M N 5.619 125.237 119.600 0.030 0.000 2.043 117 M HA 0.400 4.847 4.480 -0.055 0.000 0.322 117 M C -1.175 175.209 176.300 0.141 0.000 0.962 117 M CA -0.674 54.644 55.300 0.029 0.000 0.927 117 M CB 1.536 34.059 32.600 -0.128 0.000 1.466 117 M HN 0.437 nan 8.290 nan 0.000 0.412 118 L N 5.332 126.659 121.223 0.173 0.000 2.282 118 L HA 0.334 4.641 4.340 -0.055 0.000 0.287 118 L C -0.920 176.013 176.870 0.106 0.000 1.075 118 L CA -0.103 54.786 54.840 0.083 0.000 0.839 118 L CB 0.200 42.244 42.059 -0.024 0.000 1.219 118 L HN 0.728 nan 8.230 nan 0.000 0.434 119 W N 7.814 128.953 121.300 -0.269 0.000 2.266 119 W HA 0.393 5.017 4.660 -0.060 0.000 0.317 119 W C -1.212 175.075 176.519 -0.387 0.000 1.310 119 W CA -0.725 56.229 57.345 -0.651 0.000 1.207 119 W CB 0.955 30.043 29.460 -0.620 0.000 1.199 119 W HN 0.438 nan 8.180 nan 0.000 0.544 120 I N 9.476 129.267 120.570 -1.298 0.000 2.420 120 I HA 0.120 4.257 4.170 -0.055 0.000 0.282 120 I C 0.175 175.339 176.117 -1.587 0.000 1.019 120 I CA -0.968 59.693 61.300 -1.065 0.000 1.130 120 I CB 0.550 38.108 38.000 -0.737 0.000 1.262 120 I HN 0.248 nan 8.210 nan 0.000 0.454 121 F N 4.758 124.023 119.950 -1.143 0.000 2.490 121 F HA 0.716 5.210 4.527 -0.055 0.000 0.336 121 F C 0.668 176.174 175.800 -0.491 0.000 1.178 121 F CA -0.418 57.029 58.000 -0.922 0.000 1.301 121 F CB 0.159 39.002 39.000 -0.262 0.000 1.175 121 F HN 0.369 nan 8.300 nan 0.000 0.593 122 G N -0.964 107.737 108.800 -0.166 0.000 2.568 122 G HA2 0.566 4.493 3.960 -0.055 0.000 0.313 122 G HA3 0.566 4.493 3.960 -0.055 0.000 0.313 122 G C -0.239 174.757 174.900 0.160 0.000 1.227 122 G CA -0.867 44.154 45.100 -0.132 0.000 0.979 122 G HN 1.536 nan 8.290 nan 0.000 0.486 123 G N -1.924 106.864 108.800 -0.019 0.000 4.154 123 G HA2 0.472 4.399 3.960 -0.055 0.000 0.228 123 G HA3 0.472 4.399 3.960 -0.055 0.000 0.228 123 G C 0.826 175.623 174.900 -0.173 0.000 2.157 123 G CA 0.895 46.012 45.100 0.028 0.000 1.088 123 G HN 2.217 nan 8.290 nan 0.000 0.506 124 G N 0.030 108.610 108.800 -0.366 0.000 2.203 124 G HA2 -0.163 3.764 3.960 -0.055 0.000 0.263 124 G HA3 -0.163 3.764 3.960 -0.055 0.000 0.263 124 G C 0.812 175.751 174.900 0.065 0.000 1.012 124 G CA 0.508 45.432 45.100 -0.294 0.000 0.749 124 G HN 1.638 nan 8.290 nan 0.000 0.512 125 F N -1.813 118.154 119.950 0.028 0.000 3.057 125 F HA -0.220 4.276 4.527 -0.053 0.000 0.287 125 F C 1.280 177.221 175.800 0.235 0.000 0.834 125 F CA 1.829 59.856 58.000 0.044 0.000 1.147 125 F CB -1.812 37.005 39.000 -0.305 0.000 1.245 125 F HN 0.516 nan 8.300 nan 0.000 0.509 126 E N -0.710 119.729 120.200 0.399 0.000 2.576 126 E HA 0.344 4.661 4.350 -0.055 0.000 0.214 126 E C 0.715 177.550 176.600 0.392 0.000 0.859 126 E CA 0.657 57.321 56.400 0.441 0.000 1.399 126 E CB 0.958 30.981 29.700 0.539 0.000 1.374 126 E HN 0.498 nan 8.360 nan 0.000 0.718 127 I N -3.118 117.673 120.570 0.369 0.000 3.354 127 I HA 0.850 4.987 4.170 -0.055 0.000 0.316 127 I C -0.133 176.166 176.117 0.302 0.000 1.182 127 I CA -0.662 60.824 61.300 0.310 0.000 0.942 127 I CB 2.162 40.365 38.000 0.339 0.000 1.299 127 I HN 0.029 nan 8.210 nan 0.000 0.473 128 G N 1.368 110.254 108.800 0.144 0.000 2.619 128 G HA2 0.397 4.323 3.960 -0.055 0.000 0.686 128 G HA3 0.397 4.323 3.960 -0.055 0.000 0.686 128 G C -0.765 173.687 174.900 -0.746 0.000 1.256 128 G CA -0.235 44.823 45.100 -0.069 0.000 0.826 128 G HN 2.098 nan 8.290 nan 0.000 0.619 129 S N -0.250 114.815 115.700 -1.059 0.000 2.595 129 S HA 0.794 5.231 4.470 -0.055 0.000 0.270 129 S C -2.434 171.816 174.600 -0.583 0.000 1.145 129 S CA -0.193 57.337 58.200 -1.117 0.000 0.825 129 S CB 1.967 64.869 63.200 -0.497 0.000 1.107 129 S HN 0.479 nan 8.310 nan 0.000 0.461 130 P HA -0.016 nan 4.420 nan 0.000 0.218 130 P C 1.417 178.658 177.300 -0.099 0.000 1.148 130 P CA 1.752 64.953 63.100 0.167 0.000 0.822 130 P CB -0.317 31.533 31.700 0.250 0.000 0.784 131 T N 0.894 115.157 114.554 -0.485 0.000 2.680 131 T HA -0.206 4.111 4.350 -0.055 0.000 0.268 131 T C 1.505 175.851 174.700 -0.590 0.000 1.033 131 T CA 1.677 63.238 62.100 -0.898 0.000 1.152 131 T CB -1.068 67.400 68.868 -0.666 0.000 0.859 131 T HN 0.336 nan 8.240 nan 0.000 0.452 132 I N -2.440 117.833 120.570 -0.495 0.000 3.749 132 I HA 0.329 4.466 4.170 -0.055 0.000 0.314 132 I C -0.497 175.184 176.117 -0.726 0.000 1.278 132 I CA 0.074 61.044 61.300 -0.550 0.000 1.158 132 I CB -0.300 37.344 38.000 -0.592 0.000 1.018 132 I HN -0.045 nan 8.210 nan 0.000 0.435 133 F N 2.496 122.368 119.950 -0.130 0.000 2.531 133 F HA 0.513 5.009 4.527 -0.052 0.000 0.333 133 F C -2.488 173.125 175.800 -0.311 0.000 1.292 133 F CA -2.755 55.132 58.000 -0.188 0.000 1.184 133 F CB 0.322 39.248 39.000 -0.124 0.000 1.426 133 F HN -0.092 nan 8.300 nan 0.000 0.559 134 P HA -0.011 nan 4.420 nan 0.000 0.260 134 P C -1.836 175.275 177.300 -0.315 0.000 1.185 134 P CA -0.724 62.194 63.100 -0.304 0.000 0.763 134 P CB 0.441 31.871 31.700 -0.449 0.000 0.776 135 P HA -0.002 nan 4.420 nan 0.000 0.251 135 P C 0.975 178.110 177.300 -0.276 0.000 1.223 135 P CA 0.398 63.175 63.100 -0.538 0.000 0.796 135 P CB 0.151 31.202 31.700 -1.081 0.000 1.068 136 A N 1.157 123.863 122.820 -0.190 0.000 1.873 136 A HA -0.266 4.020 4.320 -0.055 0.000 0.218 136 A C 2.505 180.039 177.584 -0.083 0.000 1.193 136 A CA 2.092 54.061 52.037 -0.113 0.000 0.629 136 A CB -1.646 17.295 19.000 -0.097 0.000 0.826 136 A HN 0.229 nan 8.150 nan 0.000 0.447 137 Q N -1.570 118.172 119.800 -0.097 0.000 2.112 137 Q HA -0.262 4.045 4.340 -0.055 0.000 0.206 137 Q C 2.032 178.019 176.000 -0.023 0.000 0.987 137 Q CA 2.307 58.077 55.803 -0.055 0.000 0.858 137 Q CB -0.215 28.486 28.738 -0.062 0.000 0.905 137 Q HN 0.646 nan 8.270 nan 0.000 0.420 138 M N -0.881 118.709 119.600 -0.017 0.000 2.156 138 M HA -0.094 4.353 4.480 -0.055 0.000 0.264 138 M C 1.783 178.108 176.300 0.041 0.000 1.067 138 M CA 1.200 56.524 55.300 0.039 0.000 1.131 138 M CB 0.019 32.691 32.600 0.121 0.000 1.368 138 M HN 0.114 nan 8.290 nan 0.000 0.416 139 V N -0.276 119.651 119.914 0.021 0.000 2.307 139 V HA -0.257 3.830 4.120 -0.055 0.000 0.245 139 V C 2.226 178.333 176.094 0.022 0.000 1.045 139 V CA 2.280 64.601 62.300 0.034 0.000 1.024 139 V CB -1.371 30.465 31.823 0.021 0.000 0.651 139 V HN 0.542 nan 8.190 nan 0.000 0.449 140 T N -0.220 114.337 114.554 0.004 0.000 2.652 140 T HA -0.251 4.066 4.350 -0.055 0.000 0.267 140 T C 2.022 176.727 174.700 0.009 0.000 1.039 140 T CA 1.949 64.051 62.100 0.004 0.000 1.153 140 T CB -0.280 68.584 68.868 -0.006 0.000 0.863 140 T HN 0.296 nan 8.240 nan 0.000 0.428 141 K N 1.786 122.191 120.400 0.008 0.000 2.152 141 K HA -0.081 4.206 4.320 -0.055 0.000 0.206 141 K C 2.448 179.057 176.600 0.014 0.000 1.048 141 K CA 1.727 58.019 56.287 0.008 0.000 0.933 141 K CB -0.607 31.896 32.500 0.005 0.000 0.721 141 K HN 0.441 nan 8.250 nan 0.000 0.447 142 S N -0.880 114.834 115.700 0.024 0.000 2.383 142 S HA -0.096 4.341 4.470 -0.055 0.000 0.227 142 S C 1.989 176.603 174.600 0.024 0.000 1.026 142 S CA 1.226 59.443 58.200 0.028 0.000 0.981 142 S CB -0.660 62.563 63.200 0.040 0.000 0.818 142 S HN 0.039 nan 8.310 nan 0.000 0.472 143 V N 2.464 122.393 119.914 0.024 0.000 2.283 143 V HA -0.050 4.037 4.120 -0.055 0.000 0.243 143 V C 2.579 178.682 176.094 0.016 0.000 1.039 143 V CA 1.633 63.946 62.300 0.021 0.000 1.016 143 V CB -1.000 30.836 31.823 0.022 0.000 0.650 143 V HN 0.454 nan 8.190 nan 0.000 0.449 144 L N -0.979 120.251 121.223 0.012 0.000 2.261 144 L HA -0.196 4.110 4.340 -0.055 0.000 0.216 144 L C 2.370 179.245 176.870 0.007 0.000 1.114 144 L CA 1.572 56.416 54.840 0.008 0.000 0.777 144 L CB -0.449 41.612 42.059 0.004 0.000 0.910 144 L HN 0.351 nan 8.230 nan 0.000 0.440 145 M N -1.179 118.427 119.600 0.010 0.000 2.541 145 M HA 0.117 4.564 4.480 -0.055 0.000 0.252 145 M C 1.381 177.689 176.300 0.012 0.000 1.125 145 M CA 0.770 56.076 55.300 0.010 0.000 1.091 145 M CB 0.326 32.932 32.600 0.012 0.000 1.420 145 M HN 0.398 nan 8.290 nan 0.000 0.486 146 G N 1.762 110.570 108.800 0.014 0.000 2.143 146 G HA2 -0.262 3.665 3.960 -0.055 0.000 0.248 146 G HA3 -0.262 3.665 3.960 -0.055 0.000 0.248 146 G C 0.059 174.969 174.900 0.017 0.000 0.991 146 G CA 0.123 45.232 45.100 0.015 0.000 0.689 146 G HN 0.474 nan 8.290 nan 0.000 0.522 147 K N 1.128 121.539 120.400 0.019 0.000 2.877 147 K HA 0.273 4.559 4.320 -0.055 0.000 0.176 147 K C -2.606 174.009 176.600 0.025 0.000 1.075 147 K CA -1.600 54.699 56.287 0.020 0.000 0.939 147 K CB 2.185 34.697 32.500 0.019 0.000 1.237 147 K HN 0.229 nan 8.250 nan 0.000 0.607 148 P HA -0.003 nan 4.420 nan 0.000 0.265 148 P C -0.469 176.857 177.300 0.043 0.000 1.193 148 P CA -0.039 63.083 63.100 0.038 0.000 0.765 148 P CB 0.485 32.209 31.700 0.039 0.000 0.823 149 I N 0.568 121.172 120.570 0.056 0.000 2.934 149 I HA 0.565 4.702 4.170 -0.055 0.000 0.306 149 I C -0.481 175.693 176.117 0.095 0.000 1.110 149 I CA -1.466 59.872 61.300 0.063 0.000 1.019 149 I CB 1.645 39.676 38.000 0.052 0.000 1.227 149 I HN 0.150 nan 8.210 nan 0.000 0.434 150 I N 3.651 124.281 120.570 0.100 0.000 2.359 150 I HA 0.311 4.448 4.170 -0.055 0.000 0.294 150 I C -0.663 175.557 176.117 0.171 0.000 0.987 150 I CA -0.564 60.815 61.300 0.132 0.000 1.225 150 I CB 1.113 39.178 38.000 0.109 0.000 1.366 150 I HN 0.640 nan 8.210 nan 0.000 0.466 151 H N 6.723 125.851 119.070 0.096 0.000 2.504 151 H HA 0.510 5.032 4.556 -0.056 0.000 0.322 151 H C -1.581 173.820 175.328 0.120 0.000 1.055 151 H CA -0.425 55.705 56.048 0.138 0.000 1.231 151 H CB 1.563 31.408 29.762 0.139 0.000 1.417 151 H HN 0.244 nan 8.280 nan 0.000 0.472 152 V N 3.960 123.937 119.914 0.105 0.000 2.555 152 V HA 0.615 4.702 4.120 -0.055 0.000 0.302 152 V C -0.158 175.998 176.094 0.103 0.000 1.038 152 V CA -0.753 61.604 62.300 0.094 0.000 0.887 152 V CB 1.421 33.242 31.823 -0.004 0.000 0.991 152 V HN 0.931 nan 8.190 nan 0.000 0.434 153 A N 4.036 126.967 122.820 0.185 0.000 2.332 153 A HA 0.755 5.042 4.320 -0.055 0.000 0.300 153 A C -0.879 176.785 177.584 0.133 0.000 1.153 153 A CA -0.540 51.657 52.037 0.266 0.000 0.764 153 A CB 1.607 20.906 19.000 0.499 0.000 1.174 153 A HN 0.879 nan 8.150 nan 0.000 0.467 154 V N 3.191 123.138 119.914 0.054 0.000 2.481 154 V HA 0.442 4.529 4.120 -0.055 0.000 0.286 154 V C -0.124 176.115 176.094 0.242 0.000 1.042 154 V CA -0.664 61.627 62.300 -0.016 0.000 0.928 154 V CB 1.444 33.121 31.823 -0.243 0.000 0.986 154 V HN 0.951 nan 8.190 nan 0.000 0.462 155 N N 4.555 123.444 118.700 0.316 0.000 2.508 155 N HA 0.545 5.252 4.740 -0.055 0.000 0.285 155 N C -1.157 174.633 175.510 0.468 0.000 1.144 155 N CA -0.083 53.227 53.050 0.432 0.000 0.978 155 N CB 1.228 39.878 38.487 0.271 0.000 1.180 155 N HN 0.728 nan 8.380 nan 0.000 0.484 156 Y N -1.553 118.960 120.300 0.355 0.000 2.609 156 Y HA 0.521 5.039 4.550 -0.054 0.000 0.336 156 Y C -0.421 175.612 175.900 0.221 0.000 1.129 156 Y CA -1.258 56.966 58.100 0.207 0.000 1.040 156 Y CB 0.753 39.255 38.460 0.071 0.000 1.310 156 Y HN 0.277 nan 8.280 nan 0.000 0.460 157 R N 1.753 122.421 120.500 0.281 0.000 2.570 157 R HA 0.499 4.806 4.340 -0.055 0.000 0.277 157 R C -0.991 175.522 176.300 0.355 0.000 1.039 157 R CA -0.228 56.002 56.100 0.215 0.000 1.065 157 R CB 1.015 31.408 30.300 0.155 0.000 0.964 157 R HN 0.627 nan 8.270 nan 0.000 0.428 158 V N 2.143 122.263 119.914 0.343 0.000 3.046 158 V HA 0.675 4.761 4.120 -0.055 0.000 0.316 158 V C 0.282 176.674 176.094 0.496 0.000 1.104 158 V CA 0.516 63.108 62.300 0.487 0.000 1.006 158 V CB 1.727 33.743 31.823 0.322 0.000 1.058 158 V HN 1.137 nan 8.190 nan 0.000 0.440 159 A N 2.459 125.552 122.820 0.456 0.000 5.581 159 A HA -0.258 4.029 4.320 -0.055 0.000 0.286 159 A C 1.863 179.149 177.584 -0.496 0.000 2.048 159 A CA 2.008 54.055 52.037 0.016 0.000 0.715 159 A CB -2.335 16.732 19.000 0.113 0.000 1.192 159 A HN 2.138 nan 8.150 nan 0.000 0.364 160 S N -1.470 113.532 115.700 -1.163 0.000 2.383 160 S HA -0.149 4.288 4.470 -0.055 0.000 0.227 160 S C 1.657 176.052 174.600 -0.341 0.000 1.026 160 S CA 1.677 59.214 58.200 -1.105 0.000 0.981 160 S CB -0.643 61.599 63.200 -1.596 0.000 0.818 160 S HN 0.810 nan 8.310 nan 0.000 0.472 161 W N 1.724 123.036 121.300 0.021 0.000 2.392 161 W HA 0.153 4.778 4.660 -0.058 0.000 0.279 161 W C 2.293 178.872 176.519 0.099 0.000 1.225 161 W CA 0.864 58.295 57.345 0.143 0.000 1.233 161 W CB -0.806 28.675 29.460 0.036 0.000 1.122 161 W HN 0.623 nan 8.180 nan 0.000 0.561 162 G N -2.489 106.452 108.800 0.235 0.000 2.833 162 G HA2 0.095 4.021 3.960 -0.055 0.000 0.214 162 G HA3 0.095 4.021 3.960 -0.055 0.000 0.214 162 G C 0.314 174.927 174.900 -0.478 0.000 1.075 162 G CA -0.069 44.983 45.100 -0.080 0.000 0.799 162 G HN 0.057 nan 8.290 nan 0.000 0.541 163 F N 0.553 120.588 119.950 0.141 0.000 2.841 163 F HA 0.480 4.974 4.527 -0.055 0.000 0.358 163 F C -0.004 175.869 175.800 0.123 0.000 1.261 163 F CA -0.911 57.162 58.000 0.121 0.000 1.233 163 F CB 0.854 39.937 39.000 0.138 0.000 1.008 163 F HN -0.107 nan 8.300 nan 0.000 0.507 164 L N 1.473 122.761 121.223 0.107 0.000 2.426 164 L HA 0.647 4.954 4.340 -0.055 0.000 0.271 164 L C 0.273 177.127 176.870 -0.027 0.000 1.169 164 L CA 0.174 55.009 54.840 -0.009 0.000 0.836 164 L CB 0.394 42.269 42.059 -0.305 0.000 1.112 164 L HN 0.262 nan 8.230 nan 0.000 0.465 165 A N 2.538 125.326 122.820 -0.053 0.000 3.120 165 A HA 1.008 5.295 4.320 -0.055 0.000 0.213 165 A C 0.118 177.534 177.584 -0.280 0.000 1.202 165 A CA -0.136 51.832 52.037 -0.115 0.000 0.876 165 A CB 0.385 19.351 19.000 -0.057 0.000 1.456 165 A HN 1.612 nan 8.150 nan 0.000 0.530 166 G N -1.526 107.129 108.800 -0.243 0.000 2.498 166 G HA2 0.072 3.999 3.960 -0.055 0.000 0.651 166 G HA3 0.072 3.999 3.960 -0.055 0.000 0.651 166 G C -0.348 174.372 174.900 -0.301 0.000 1.284 166 G CA 0.312 45.214 45.100 -0.330 0.000 0.950 166 G HN 0.548 nan 8.290 nan 0.000 0.511 167 D N -0.205 120.044 120.400 -0.251 0.000 2.149 167 D HA -0.005 4.602 4.640 -0.055 0.000 0.201 167 D C 1.883 178.079 176.300 -0.174 0.000 0.972 167 D CA 1.457 55.365 54.000 -0.154 0.000 0.835 167 D CB -0.058 40.699 40.800 -0.071 0.000 0.966 167 D HN 0.410 nan 8.370 nan 0.000 0.476 168 D N 0.593 120.829 120.400 -0.273 0.000 2.097 168 D HA -0.087 4.520 4.640 -0.055 0.000 0.197 168 D C 2.263 178.459 176.300 -0.174 0.000 0.984 168 D CA 0.268 54.156 54.000 -0.185 0.000 0.826 168 D CB -0.060 40.651 40.800 -0.148 0.000 0.973 168 D HN 0.127 nan 8.370 nan 0.000 0.460 169 I N 1.198 121.600 120.570 -0.280 0.000 2.127 169 I HA -0.266 3.871 4.170 -0.055 0.000 0.241 169 I C 2.375 178.428 176.117 -0.107 0.000 1.075 169 I CA 1.120 62.316 61.300 -0.173 0.000 1.334 169 I CB -0.853 37.016 38.000 -0.219 0.000 1.040 169 I HN 0.011 nan 8.210 nan 0.000 0.405 170 K N 1.853 122.178 120.400 -0.126 0.000 2.044 170 K HA -0.149 4.138 4.320 -0.055 0.000 0.210 170 K C 2.066 178.631 176.600 -0.058 0.000 1.049 170 K CA 2.076 58.314 56.287 -0.082 0.000 0.927 170 K CB -0.482 31.967 32.500 -0.085 0.000 0.713 170 K HN 0.238 nan 8.250 nan 0.000 0.443 171 A N 0.489 123.273 122.820 -0.061 0.000 1.969 171 A HA -0.149 4.138 4.320 -0.055 0.000 0.218 171 A C 2.112 179.683 177.584 -0.021 0.000 1.169 171 A CA 1.763 53.778 52.037 -0.036 0.000 0.635 171 A CB -0.533 18.448 19.000 -0.032 0.000 0.810 171 A HN 0.604 nan 8.150 nan 0.000 0.445 172 E N -1.242 118.945 120.200 -0.021 0.000 2.371 172 E HA 0.165 4.482 4.350 -0.055 0.000 0.194 172 E C 1.034 177.637 176.600 0.006 0.000 1.012 172 E CA 0.498 56.899 56.400 0.001 0.000 0.860 172 E CB -0.150 29.558 29.700 0.014 0.000 0.811 172 E HN 0.707 nan 8.360 nan 0.000 0.502 173 G N 0.796 109.592 108.800 -0.008 0.000 2.182 173 G HA2 -0.227 3.700 3.960 -0.055 0.000 0.248 173 G HA3 -0.227 3.700 3.960 -0.055 0.000 0.248 173 G C 0.444 175.351 174.900 0.012 0.000 1.042 173 G CA 0.551 45.649 45.100 -0.004 0.000 0.775 173 G HN 0.239 nan 8.290 nan 0.000 0.501 174 S N -0.039 115.669 115.700 0.013 0.000 2.574 174 S HA 0.501 4.938 4.470 -0.055 0.000 0.242 174 S C 1.352 175.967 174.600 0.025 0.000 0.982 174 S CA 0.196 58.419 58.200 0.037 0.000 0.977 174 S CB 0.667 63.907 63.200 0.067 0.000 0.814 174 S HN 1.170 nan 8.310 nan 0.000 0.464 175 G N 1.506 110.309 108.800 0.006 0.000 2.569 175 G HA2 0.300 4.226 3.960 -0.055 0.000 0.249 175 G HA3 0.300 4.226 3.960 -0.055 0.000 0.249 175 G C 0.231 175.148 174.900 0.027 0.000 1.216 175 G CA -0.497 44.606 45.100 0.005 0.000 0.845 175 G HN 0.348 nan 8.290 nan 0.000 0.568 176 N N -0.893 117.821 118.700 0.024 0.000 2.727 176 N HA -0.258 4.449 4.740 -0.055 0.000 0.249 176 N C 1.567 176.979 175.510 -0.163 0.000 1.048 176 N CA 0.877 53.925 53.050 -0.003 0.000 0.714 176 N CB -1.167 37.443 38.487 0.205 0.000 0.959 176 N HN 0.838 nan 8.380 nan 0.000 0.544 177 A N 0.141 122.824 122.820 -0.227 0.000 1.917 177 A HA -0.105 4.182 4.320 -0.055 0.000 0.219 177 A C 2.356 179.806 177.584 -0.224 0.000 1.182 177 A CA 2.345 54.294 52.037 -0.147 0.000 0.633 177 A CB -0.908 18.052 19.000 -0.067 0.000 0.819 177 A HN 0.549 nan 8.150 nan 0.000 0.448 178 G N -0.472 107.969 108.800 -0.600 0.000 2.442 178 G HA2 -0.176 3.751 3.960 -0.055 0.000 0.219 178 G HA3 -0.176 3.751 3.960 -0.055 0.000 0.219 178 G C 1.508 176.336 174.900 -0.120 0.000 1.141 178 G CA 1.060 45.980 45.100 -0.300 0.000 0.763 178 G HN 0.465 nan 8.290 nan 0.000 0.554 179 L N -0.515 120.621 121.223 -0.145 0.000 2.217 179 L HA 0.051 4.358 4.340 -0.055 0.000 0.211 179 L C 2.855 179.593 176.870 -0.220 0.000 1.107 179 L CA 0.854 55.593 54.840 -0.167 0.000 0.783 179 L CB -0.180 41.812 42.059 -0.113 0.000 0.919 179 L HN 0.191 nan 8.230 nan 0.000 0.442 180 K N -0.221 120.137 120.400 -0.071 0.000 2.155 180 K HA -0.121 4.166 4.320 -0.055 0.000 0.203 180 K C 1.582 178.201 176.600 0.031 0.000 1.052 180 K CA 0.982 57.271 56.287 0.004 0.000 0.948 180 K CB -0.013 32.569 32.500 0.137 0.000 0.728 180 K HN 0.209 nan 8.250 nan 0.000 0.448 181 D N 1.179 121.620 120.400 0.068 0.000 2.097 181 D HA -0.159 4.448 4.640 -0.055 0.000 0.195 181 D C 1.949 178.357 176.300 0.179 0.000 0.989 181 D CA 1.255 55.384 54.000 0.214 0.000 0.827 181 D CB -0.085 40.875 40.800 0.267 0.000 0.966 181 D HN 0.267 nan 8.370 nan 0.000 0.456 182 Q N 0.092 119.890 119.800 -0.004 0.000 2.050 182 Q HA -0.144 4.162 4.340 -0.055 0.000 0.202 182 Q C 2.272 178.108 176.000 -0.274 0.000 0.980 182 Q CA 1.059 56.761 55.803 -0.170 0.000 0.840 182 Q CB -0.055 28.548 28.738 -0.224 0.000 0.898 182 Q HN 0.014 nan 8.270 nan 0.000 0.424 183 R N 0.788 121.146 120.500 -0.236 0.000 2.096 183 R HA -0.139 4.168 4.340 -0.055 0.000 0.235 183 R C 2.000 178.181 176.300 -0.199 0.000 1.127 183 R CA 0.870 56.788 56.100 -0.303 0.000 0.968 183 R CB -0.509 29.564 30.300 -0.379 0.000 0.861 183 R HN 0.233 nan 8.270 nan 0.000 0.440 184 L N -0.356 120.829 121.223 -0.064 0.000 2.093 184 L HA 0.102 4.409 4.340 -0.055 0.000 0.208 184 L C 1.996 178.828 176.870 -0.064 0.000 1.085 184 L CA 2.297 57.161 54.840 0.040 0.000 0.755 184 L CB -1.130 41.091 42.059 0.270 0.000 0.904 184 L HN 0.261 nan 8.230 nan 0.000 0.435 185 G N -0.626 107.972 108.800 -0.336 0.000 2.422 185 G HA2 -0.292 3.634 3.960 -0.055 0.000 0.218 185 G HA3 -0.292 3.634 3.960 -0.055 0.000 0.218 185 G C 1.548 176.251 174.900 -0.329 0.000 1.146 185 G CA 1.082 45.731 45.100 -0.751 0.000 0.769 185 G HN 0.425 nan 8.290 nan 0.000 0.547 186 M N -0.080 119.353 119.600 -0.278 0.000 2.159 186 M HA -0.080 4.367 4.480 -0.055 0.000 0.263 186 M C 2.752 178.976 176.300 -0.127 0.000 1.063 186 M CA 1.300 56.484 55.300 -0.193 0.000 1.110 186 M CB -0.222 32.231 32.600 -0.246 0.000 1.374 186 M HN 0.275 nan 8.290 nan 0.000 0.411 187 Q N -1.225 118.448 119.800 -0.213 0.000 2.123 187 Q HA -0.193 4.114 4.340 -0.055 0.000 0.199 187 Q C 1.820 177.814 176.000 -0.010 0.000 0.966 187 Q CA 1.415 56.999 55.803 -0.365 0.000 0.845 187 Q CB -0.224 28.080 28.738 -0.722 0.000 0.907 187 Q HN 0.643 nan 8.270 nan 0.000 0.439 188 W N 0.637 121.853 121.300 -0.139 0.000 2.358 188 W HA -0.211 4.417 4.660 -0.053 0.000 0.303 188 W C 1.819 178.304 176.519 -0.056 0.000 1.208 188 W CA 1.191 58.502 57.345 -0.056 0.000 1.274 188 W CB -0.024 29.371 29.460 -0.108 0.000 1.138 188 W HN -0.160 nan 8.180 nan 0.000 0.515 189 V N 1.180 121.286 119.914 0.320 0.000 2.295 189 V HA -0.316 3.771 4.120 -0.055 0.000 0.246 189 V C 2.512 178.629 176.094 0.037 0.000 1.049 189 V CA 2.174 64.588 62.300 0.190 0.000 1.024 189 V CB -1.630 30.263 31.823 0.116 0.000 0.648 189 V HN 0.336 nan 8.190 nan 0.000 0.447 190 A N -0.334 122.527 122.820 0.067 0.000 1.940 190 A HA -0.267 4.020 4.320 -0.055 0.000 0.219 190 A C 1.955 179.573 177.584 0.057 0.000 1.176 190 A CA 2.204 54.301 52.037 0.100 0.000 0.631 190 A CB -0.504 18.642 19.000 0.243 0.000 0.814 190 A HN 0.569 nan 8.150 nan 0.000 0.446 191 D N -1.185 119.226 120.400 0.018 0.000 2.271 191 D HA 0.002 4.609 4.640 -0.055 0.000 0.206 191 D C 1.052 177.221 176.300 -0.218 0.000 0.967 191 D CA 1.083 55.042 54.000 -0.068 0.000 0.867 191 D CB -0.157 40.614 40.800 -0.048 0.000 0.960 191 D HN 0.613 nan 8.370 nan 0.000 0.509 192 N N -0.567 117.898 118.700 -0.392 0.000 2.257 192 N HA 0.084 4.791 4.740 -0.055 0.000 0.200 192 N C 1.316 176.730 175.510 -0.160 0.000 1.163 192 N CA -0.199 52.574 53.050 -0.462 0.000 0.891 192 N CB 0.724 38.516 38.487 -1.159 0.000 1.067 192 N HN -0.114 nan 8.380 nan 0.000 0.497 193 I N 1.731 122.241 120.570 -0.100 0.000 2.423 193 I HA -0.147 3.990 4.170 -0.055 0.000 0.254 193 I C 2.020 178.216 176.117 0.132 0.000 1.151 193 I CA 0.599 61.935 61.300 0.059 0.000 1.421 193 I CB -0.333 37.678 38.000 0.020 0.000 1.079 193 I HN 0.190 nan 8.210 nan 0.000 0.431 194 A N -0.057 122.793 122.820 0.050 0.000 1.978 194 A HA -0.112 4.175 4.320 -0.055 0.000 0.220 194 A C 2.418 180.020 177.584 0.030 0.000 1.170 194 A CA 1.558 53.616 52.037 0.034 0.000 0.636 194 A CB -1.541 17.457 19.000 -0.002 0.000 0.810 194 A HN 0.468 nan 8.150 nan 0.000 0.448 195 G N -2.071 106.731 108.800 0.005 0.000 2.509 195 G HA2 -0.026 3.900 3.960 -0.055 0.000 0.218 195 G HA3 -0.026 3.900 3.960 -0.055 0.000 0.218 195 G C 0.993 175.748 174.900 -0.241 0.000 1.124 195 G CA 0.806 45.824 45.100 -0.138 0.000 0.776 195 G HN 0.475 nan 8.290 nan 0.000 0.547 196 F N -0.333 119.544 119.950 -0.120 0.000 2.721 196 F HA 0.370 4.864 4.527 -0.055 0.000 0.301 196 F C 1.922 177.710 175.800 -0.019 0.000 1.096 196 F CA 0.308 58.239 58.000 -0.115 0.000 1.308 196 F CB 0.819 39.738 39.000 -0.135 0.000 1.086 196 F HN 0.213 nan 8.300 nan 0.000 0.587 197 G N -0.026 108.863 108.800 0.148 0.000 2.168 197 G HA2 -0.100 3.827 3.960 -0.055 0.000 0.197 197 G HA3 -0.100 3.827 3.960 -0.055 0.000 0.197 197 G C 0.519 175.476 174.900 0.094 0.000 0.997 197 G CA -0.404 44.758 45.100 0.103 0.000 0.658 197 G HN 0.675 nan 8.290 nan 0.000 0.513 198 G N -0.554 108.309 108.800 0.105 0.000 2.451 198 G HA2 0.506 4.433 3.960 -0.055 0.000 0.303 198 G HA3 0.506 4.433 3.960 -0.055 0.000 0.303 198 G C -1.044 173.884 174.900 0.047 0.000 1.166 198 G CA 0.096 45.240 45.100 0.072 0.000 0.884 198 G HN 0.159 nan 8.290 nan 0.000 0.514 199 D N 1.071 121.492 120.400 0.034 0.000 2.454 199 D HA 0.276 4.883 4.640 -0.055 0.000 0.225 199 D C -1.078 175.234 176.300 0.021 0.000 1.081 199 D CA -2.260 51.754 54.000 0.022 0.000 0.864 199 D CB 1.991 42.799 40.800 0.014 0.000 1.040 199 D HN 0.046 nan 8.370 nan 0.000 0.517 200 P HA -0.158 nan 4.420 nan 0.000 0.220 200 P C 0.839 178.154 177.300 0.025 0.000 1.144 200 P CA 0.777 63.893 63.100 0.026 0.000 0.800 200 P CB 0.192 31.905 31.700 0.022 0.000 0.772 201 S N -1.749 113.958 115.700 0.013 0.000 2.605 201 S HA 0.157 4.594 4.470 -0.055 0.000 0.217 201 S C 0.979 175.580 174.600 0.002 0.000 0.958 201 S CA -0.261 57.942 58.200 0.005 0.000 0.919 201 S CB -0.451 62.747 63.200 -0.004 0.000 0.780 201 S HN 0.113 nan 8.310 nan 0.000 0.507 202 K N 1.550 121.955 120.400 0.008 0.000 3.202 202 K HA 0.350 4.637 4.320 -0.055 0.000 0.206 202 K C -1.265 175.340 176.600 0.008 0.000 1.142 202 K CA -0.186 56.100 56.287 -0.003 0.000 0.979 202 K CB 1.485 33.979 32.500 -0.010 0.000 0.863 202 K HN 0.170 nan 8.250 nan 0.000 0.479 203 V N 1.292 121.229 119.914 0.037 0.000 2.407 203 V HA 0.235 4.322 4.120 -0.055 0.000 0.278 203 V C 0.223 176.369 176.094 0.086 0.000 1.037 203 V CA -0.300 62.037 62.300 0.062 0.000 0.900 203 V CB 1.543 33.421 31.823 0.092 0.000 0.983 203 V HN 0.232 nan 8.190 nan 0.000 0.459 204 T N 6.501 121.081 114.554 0.043 0.000 2.779 204 T HA 0.588 4.905 4.350 -0.055 0.000 0.280 204 T C -0.139 174.592 174.700 0.051 0.000 0.987 204 T CA -0.192 61.928 62.100 0.033 0.000 0.966 204 T CB 0.809 69.651 68.868 -0.043 0.000 0.933 204 T HN 0.612 nan 8.240 nan 0.000 0.442 205 I N 1.802 122.366 120.570 -0.011 0.000 2.428 205 I HA 0.886 5.022 4.170 -0.055 0.000 0.296 205 I C -0.799 175.373 176.117 0.093 0.000 0.985 205 I CA -0.964 60.300 61.300 -0.059 0.000 1.260 205 I CB 0.981 38.737 38.000 -0.407 0.000 1.389 205 I HN 0.526 nan 8.210 nan 0.000 0.484 206 F N 2.947 122.806 119.950 -0.151 0.000 2.654 206 F HA 0.988 5.482 4.527 -0.054 0.000 0.308 206 F C -0.529 175.157 175.800 -0.189 0.000 1.108 206 F CA -0.992 56.950 58.000 -0.097 0.000 0.957 206 F CB 1.338 40.359 39.000 0.035 0.000 1.309 206 F HN 0.847 nan 8.300 nan 0.000 0.446 207 G N 1.007 109.587 108.800 -0.367 0.000 2.623 207 G HA2 0.503 4.430 3.960 -0.055 0.000 0.290 207 G HA3 0.503 4.430 3.960 -0.055 0.000 0.290 207 G C -2.558 172.085 174.900 -0.428 0.000 1.437 207 G CA -0.788 43.754 45.100 -0.930 0.000 0.798 207 G HN 0.885 nan 8.290 nan 0.000 0.488 208 E N 0.189 120.105 120.200 -0.473 0.000 2.266 208 E HA 0.635 4.952 4.350 -0.055 0.000 0.268 208 E C 0.599 177.101 176.600 -0.163 0.000 0.879 208 E CA 0.303 56.636 56.400 -0.113 0.000 0.762 208 E CB 2.145 31.911 29.700 0.110 0.000 1.199 208 E HN 0.932 nan 8.360 nan 0.000 0.422 209 S N 2.784 118.463 115.700 -0.035 0.000 4.116 209 S HA -0.389 4.047 4.470 -0.055 0.000 0.623 209 S C 1.477 176.027 174.600 -0.084 0.000 1.933 209 S CA 2.195 60.461 58.200 0.110 0.000 4.224 209 S CB -1.673 61.611 63.200 0.139 0.000 0.208 209 S HN 1.030 nan 8.310 nan 0.000 0.527 210 A N 0.956 123.590 122.820 -0.310 0.000 2.024 210 A HA 0.145 4.432 4.320 -0.055 0.000 0.220 210 A C 2.420 179.616 177.584 -0.646 0.000 1.164 210 A CA 2.440 53.969 52.037 -0.846 0.000 0.643 210 A CB -1.476 16.662 19.000 -1.436 0.000 0.806 210 A HN 1.602 nan 8.150 nan 0.000 0.451 211 G N -1.412 107.074 108.800 -0.524 0.000 2.448 211 G HA2 -0.053 3.874 3.960 -0.055 0.000 0.218 211 G HA3 -0.053 3.874 3.960 -0.055 0.000 0.218 211 G C 1.811 176.441 174.900 -0.450 0.000 1.135 211 G CA 1.245 45.992 45.100 -0.588 0.000 0.784 211 G HN 0.543 nan 8.290 nan 0.000 0.543 212 S N -0.097 115.413 115.700 -0.316 0.000 2.357 212 S HA -0.004 4.433 4.470 -0.055 0.000 0.221 212 S C 2.472 176.953 174.600 -0.197 0.000 1.031 212 S CA 1.040 59.112 58.200 -0.214 0.000 0.982 212 S CB -0.268 62.872 63.200 -0.100 0.000 0.853 212 S HN 0.336 nan 8.310 nan 0.000 0.458 213 M N 0.873 120.387 119.600 -0.144 0.000 2.159 213 M HA -0.072 4.375 4.480 -0.055 0.000 0.263 213 M C 2.356 178.595 176.300 -0.102 0.000 1.063 213 M CA 1.274 56.521 55.300 -0.089 0.000 1.110 213 M CB -0.430 32.204 32.600 0.056 0.000 1.374 213 M HN 0.271 nan 8.290 nan 0.000 0.411 214 S N 0.048 115.669 115.700 -0.132 0.000 2.382 214 S HA -0.102 4.335 4.470 -0.055 0.000 0.228 214 S C 1.917 176.397 174.600 -0.200 0.000 1.027 214 S CA 1.110 59.197 58.200 -0.189 0.000 0.991 214 S CB -0.290 62.741 63.200 -0.282 0.000 0.823 214 S HN 0.262 nan 8.310 nan 0.000 0.469 215 V N 1.771 121.561 119.914 -0.207 0.000 2.343 215 V HA -0.149 3.937 4.120 -0.055 0.000 0.247 215 V C 2.209 178.181 176.094 -0.203 0.000 1.051 215 V CA 1.646 63.820 62.300 -0.210 0.000 1.036 215 V CB -0.600 31.069 31.823 -0.257 0.000 0.654 215 V HN 0.410 nan 8.190 nan 0.000 0.451 216 L N -0.317 120.765 121.223 -0.235 0.000 2.046 216 L HA -0.194 4.113 4.340 -0.055 0.000 0.208 216 L C 2.433 179.243 176.870 -0.100 0.000 1.077 216 L CA 2.174 56.877 54.840 -0.229 0.000 0.747 216 L CB -0.592 41.284 42.059 -0.305 0.000 0.896 216 L HN 0.348 nan 8.230 nan 0.000 0.432 217 C N -0.459 118.762 119.300 -0.132 0.000 2.411 217 C HA -0.198 4.228 4.460 -0.055 0.000 0.279 217 C C 2.466 177.426 174.990 -0.050 0.000 1.288 217 C CA 1.220 60.184 59.018 -0.090 0.000 1.764 217 C CB -1.644 25.988 27.740 -0.180 0.000 1.974 217 C HN 0.650 nan 8.230 nan 0.000 0.498 218 H N -0.347 118.711 119.070 -0.020 0.000 2.502 218 H HA 0.062 4.585 4.556 -0.056 0.000 0.283 218 H C 2.074 177.540 175.328 0.229 0.000 1.015 218 H CA 0.812 56.853 56.048 -0.012 0.000 1.298 218 H CB 0.019 29.599 29.762 -0.303 0.000 1.411 218 H HN 0.414 nan 8.280 nan 0.000 0.556 219 L N 0.143 121.530 121.223 0.273 0.000 2.131 219 L HA -0.049 4.258 4.340 -0.055 0.000 0.206 219 L C 1.563 178.681 176.870 0.413 0.000 1.087 219 L CA 0.818 55.893 54.840 0.392 0.000 0.767 219 L CB -0.106 42.107 42.059 0.256 0.000 0.917 219 L HN 0.378 nan 8.230 nan 0.000 0.441 220 I N -5.101 115.668 120.570 0.331 0.000 3.883 220 I HA 0.022 4.159 4.170 -0.055 0.000 0.326 220 I C 0.933 177.210 176.117 0.266 0.000 1.283 220 I CA -0.513 60.963 61.300 0.294 0.000 1.161 220 I CB -0.540 37.598 38.000 0.230 0.000 1.012 220 I HN 0.083 nan 8.210 nan 0.000 0.421 221 W N 4.439 125.805 121.300 0.110 0.000 2.257 221 W HA -0.035 4.592 4.660 -0.055 0.000 0.337 221 W C 0.173 176.751 176.519 0.098 0.000 1.321 221 W CA 0.331 57.726 57.345 0.083 0.000 1.267 221 W CB 0.193 29.721 29.460 0.113 0.000 1.187 221 W HN 0.379 nan 8.180 nan 0.000 0.565 222 N N 4.272 122.822 118.700 -0.251 0.000 2.716 222 N HA -0.254 4.453 4.740 -0.055 0.000 0.250 222 N C -0.219 175.293 175.510 0.003 0.000 1.033 222 N CA 1.985 54.954 53.050 -0.136 0.000 0.727 222 N CB -1.490 36.994 38.487 -0.005 0.000 0.950 222 N HN 0.453 nan 8.380 nan 0.000 0.541 223 D N -2.086 118.317 120.400 0.004 0.000 2.837 223 D HA -0.179 4.428 4.640 -0.055 0.000 0.230 223 D C 1.139 177.486 176.300 0.077 0.000 1.152 223 D CA 2.299 56.318 54.000 0.031 0.000 0.736 223 D CB -1.422 39.375 40.800 -0.005 0.000 1.084 223 D HN 0.913 nan 8.370 nan 0.000 0.429 224 G N -0.084 108.812 108.800 0.160 0.000 2.157 224 G HA2 -0.287 3.640 3.960 -0.055 0.000 0.239 224 G HA3 -0.287 3.640 3.960 -0.055 0.000 0.239 224 G C -0.193 174.810 174.900 0.170 0.000 0.982 224 G CA 0.149 45.373 45.100 0.207 0.000 0.650 224 G HN 0.516 nan 8.290 nan 0.000 0.527 225 D N 1.184 121.676 120.400 0.154 0.000 2.411 225 D HA 0.339 4.946 4.640 -0.055 0.000 0.225 225 D C 1.279 177.681 176.300 0.170 0.000 1.156 225 D CA -0.354 53.721 54.000 0.126 0.000 0.874 225 D CB 0.071 40.931 40.800 0.101 0.000 1.034 225 D HN 0.289 nan 8.370 nan 0.000 0.502 226 N N 1.887 120.644 118.700 0.096 0.000 2.251 226 N HA -0.033 4.673 4.740 -0.055 0.000 0.217 226 N C 0.007 175.518 175.510 0.001 0.000 1.124 226 N CA -0.385 52.690 53.050 0.042 0.000 0.843 226 N CB -0.123 38.216 38.487 -0.245 0.000 1.024 226 N HN 0.283 nan 8.380 nan 0.000 0.501 227 T N -1.941 112.646 114.554 0.056 0.000 2.882 227 T HA 0.325 4.642 4.350 -0.055 0.000 0.287 227 T C -0.820 173.993 174.700 0.188 0.000 1.014 227 T CA -0.445 61.699 62.100 0.074 0.000 1.049 227 T CB 1.155 70.052 68.868 0.048 0.000 1.001 227 T HN 0.216 nan 8.240 nan 0.000 0.525 228 Y N 0.573 120.881 120.300 0.012 0.000 2.399 228 Y HA 0.362 4.880 4.550 -0.054 0.000 0.327 228 Y C 0.063 175.971 175.900 0.014 0.000 1.111 228 Y CA -1.566 56.551 58.100 0.029 0.000 1.047 228 Y CB 1.196 39.675 38.460 0.032 0.000 1.259 228 Y HN 0.991 nan 8.280 nan 0.000 0.434 229 K N 4.598 124.797 120.400 -0.334 0.000 3.035 229 K HA -0.214 4.073 4.320 -0.055 0.000 0.262 229 K C 0.939 177.449 176.600 -0.150 0.000 1.024 229 K CA 1.229 57.316 56.287 -0.333 0.000 0.748 229 K CB -1.492 30.680 32.500 -0.546 0.000 1.247 229 K HN 1.548 nan 8.250 nan 0.000 0.482 230 G N -0.817 107.942 108.800 -0.069 0.000 2.184 230 G HA2 -0.326 3.600 3.960 -0.055 0.000 0.264 230 G HA3 -0.326 3.600 3.960 -0.055 0.000 0.264 230 G C -0.121 174.763 174.900 -0.027 0.000 0.975 230 G CA 0.847 45.925 45.100 -0.038 0.000 0.642 230 G HN 0.181 nan 8.290 nan 0.000 0.536 231 K N 0.766 121.153 120.400 -0.023 0.000 2.316 231 K HA 0.520 4.807 4.320 -0.055 0.000 0.251 231 K C -2.694 173.908 176.600 0.003 0.000 0.934 231 K CA -2.139 54.140 56.287 -0.013 0.000 0.802 231 K CB 2.692 35.182 32.500 -0.016 0.000 1.171 231 K HN 0.059 nan 8.250 nan 0.000 0.426 232 P HA 0.132 nan 4.420 nan 0.000 0.271 232 P C 0.592 177.831 177.300 -0.103 0.000 1.216 232 P CA -0.154 62.880 63.100 -0.111 0.000 0.776 232 P CB 0.780 32.381 31.700 -0.164 0.000 0.881 233 L N 2.075 123.204 121.223 -0.156 0.000 2.291 233 L HA 0.016 4.323 4.340 -0.055 0.000 0.214 233 L C 0.777 177.693 176.870 0.077 0.000 1.120 233 L CA 1.198 56.034 54.840 -0.006 0.000 0.799 233 L CB -0.465 41.649 42.059 0.092 0.000 0.925 233 L HN 0.455 nan 8.230 nan 0.000 0.446 234 F N -3.058 116.898 119.950 0.010 0.000 2.693 234 F HA 0.415 4.909 4.527 -0.054 0.000 0.309 234 F C 0.456 176.264 175.800 0.012 0.000 1.129 234 F CA -1.449 56.549 58.000 -0.004 0.000 0.948 234 F CB 0.979 39.964 39.000 -0.024 0.000 1.315 234 F HN -0.162 nan 8.300 nan 0.000 0.447 235 R N 1.029 121.623 120.500 0.157 0.000 2.476 235 R HA 0.876 5.183 4.340 -0.055 0.000 0.276 235 R C -0.516 175.853 176.300 0.116 0.000 0.941 235 R CA 0.232 56.374 56.100 0.069 0.000 1.088 235 R CB 0.807 31.105 30.300 -0.002 0.000 1.216 235 R HN 1.023 nan 8.270 nan 0.000 0.533 236 A N -0.197 122.757 122.820 0.224 0.000 2.586 236 A HA 0.709 4.995 4.320 -0.055 0.000 0.291 236 A C -1.317 176.393 177.584 0.209 0.000 1.062 236 A CA -0.461 51.680 52.037 0.174 0.000 0.666 236 A CB 1.213 20.122 19.000 -0.150 0.000 1.281 236 A HN 0.255 nan 8.150 nan 0.000 0.421 237 G N -0.395 108.545 108.800 0.232 0.000 2.667 237 G HA2 0.636 4.563 3.960 -0.055 0.000 0.298 237 G HA3 0.636 4.563 3.960 -0.055 0.000 0.298 237 G C -1.481 173.477 174.900 0.097 0.000 1.377 237 G CA -0.442 44.706 45.100 0.080 0.000 0.964 237 G HN 0.735 nan 8.290 nan 0.000 0.493 238 I N 1.234 121.810 120.570 0.010 0.000 2.466 238 I HA 0.397 4.534 4.170 -0.055 0.000 0.289 238 I C -0.372 175.704 176.117 -0.069 0.000 1.026 238 I CA -0.540 60.697 61.300 -0.104 0.000 1.078 238 I CB 2.280 40.102 38.000 -0.296 0.000 1.249 238 I HN 0.197 nan 8.210 nan 0.000 0.429 239 M N 6.130 125.673 119.600 -0.094 0.000 2.043 239 M HA 0.344 4.791 4.480 -0.055 0.000 0.322 239 M C -0.896 175.418 176.300 0.023 0.000 0.962 239 M CA -0.366 54.881 55.300 -0.089 0.000 0.927 239 M CB 1.430 33.900 32.600 -0.218 0.000 1.466 239 M HN 0.446 nan 8.290 nan 0.000 0.412 240 Q N 2.014 121.877 119.800 0.105 0.000 2.456 240 Q HA 0.359 4.666 4.340 -0.055 0.000 0.234 240 Q C -0.504 175.557 176.000 0.102 0.000 1.061 240 Q CA -0.353 55.584 55.803 0.222 0.000 0.896 240 Q CB 0.871 29.799 28.738 0.317 0.000 1.233 240 Q HN 0.797 nan 8.270 nan 0.000 0.506 241 S N 1.379 117.124 115.700 0.076 0.000 3.734 241 S HA -0.012 4.425 4.470 -0.055 0.000 0.531 241 S C -0.079 174.698 174.600 0.294 0.000 0.757 241 S CA 0.297 58.574 58.200 0.129 0.000 1.388 241 S CB -1.194 62.022 63.200 0.026 0.000 0.878 241 S HN 1.095 nan 8.310 nan 0.000 0.735 242 G N -0.527 108.419 108.800 0.243 0.000 2.249 242 G HA2 0.635 4.562 3.960 -0.055 0.000 0.252 242 G HA3 0.635 4.562 3.960 -0.055 0.000 0.252 242 G C -0.492 174.369 174.900 -0.065 0.000 1.697 242 G CA 0.277 45.477 45.100 0.167 0.000 0.916 242 G HN 1.394 nan 8.290 nan 0.000 0.725 243 A N 1.951 124.695 122.820 -0.127 0.000 3.102 243 A HA 0.938 5.225 4.320 -0.055 0.000 0.183 243 A C 0.354 177.791 177.584 -0.244 0.000 0.985 243 A CA -0.134 51.738 52.037 -0.275 0.000 1.237 243 A CB -0.192 18.630 19.000 -0.296 0.000 1.856 243 A HN 1.090 nan 8.150 nan 0.000 0.670 244 M N 1.144 120.567 119.600 -0.295 0.000 2.249 244 M HA 0.310 4.756 4.480 -0.055 0.000 0.340 244 M C -0.421 175.742 176.300 -0.228 0.000 1.166 244 M CA 0.488 55.589 55.300 -0.331 0.000 1.115 244 M CB 0.447 32.611 32.600 -0.726 0.000 1.606 244 M HN 0.193 nan 8.290 nan 0.000 0.448 245 V N 5.528 125.327 119.914 -0.192 0.000 2.406 245 V HA 0.289 4.376 4.120 -0.055 0.000 0.272 245 V C -1.841 174.100 176.094 -0.255 0.000 1.043 245 V CA -1.255 60.929 62.300 -0.194 0.000 0.915 245 V CB 0.803 32.489 31.823 -0.229 0.000 0.988 245 V HN 0.709 nan 8.190 nan 0.000 0.466 246 P HA 0.175 nan 4.420 nan 0.000 0.231 246 P C -0.343 176.458 177.300 -0.833 0.000 1.811 246 P CA 0.093 62.860 63.100 -0.554 0.000 1.051 246 P CB 0.191 31.847 31.700 -0.073 0.000 1.951 247 S N 0.771 115.872 115.700 -0.997 0.000 2.570 247 S HA 0.510 4.947 4.470 -0.055 0.000 0.286 247 S C -0.435 173.966 174.600 -0.332 0.000 1.099 247 S CA -0.840 57.052 58.200 -0.513 0.000 0.913 247 S CB 1.552 64.585 63.200 -0.278 0.000 1.085 247 S HN -0.037 nan 8.310 nan 0.000 0.480 248 D N 1.974 122.374 120.400 0.000 0.000 2.377 248 D HA 0.432 5.039 4.640 -0.055 0.000 0.245 248 D C -2.319 174.003 176.300 0.037 0.000 1.196 248 D CA -1.166 52.910 54.000 0.126 0.000 0.962 248 D CB 0.030 40.944 40.800 0.190 0.000 1.127 248 D HN 0.291 nan 8.370 nan 0.000 0.471 249 P HA -0.051 nan 4.420 nan 0.000 0.270 249 P C 1.103 178.401 177.300 -0.005 0.000 1.227 249 P CA -0.243 62.860 63.100 0.006 0.000 0.788 249 P CB 0.613 32.316 31.700 0.006 0.000 0.926 250 V N 0.967 120.867 119.914 -0.023 0.000 2.380 250 V HA -0.221 3.866 4.120 -0.055 0.000 0.251 250 V C 1.293 177.359 176.094 -0.046 0.000 1.063 250 V CA 2.524 64.803 62.300 -0.035 0.000 1.055 250 V CB -1.160 30.636 31.823 -0.045 0.000 0.657 250 V HN 0.700 nan 8.190 nan 0.000 0.455 251 D N -0.442 119.935 120.400 -0.038 0.000 2.491 251 D HA 0.209 4.816 4.640 -0.055 0.000 0.228 251 D C 0.745 177.042 176.300 -0.004 0.000 1.183 251 D CA 0.332 54.309 54.000 -0.038 0.000 0.827 251 D CB -0.163 40.611 40.800 -0.043 0.000 0.989 251 D HN 0.299 nan 8.370 nan 0.000 0.494 252 G N -0.228 108.583 108.800 0.018 0.000 2.535 252 G HA2 0.223 4.150 3.960 -0.055 0.000 0.282 252 G HA3 0.223 4.150 3.960 -0.055 0.000 0.282 252 G C 0.960 175.902 174.900 0.071 0.000 1.350 252 G CA -0.121 45.013 45.100 0.057 0.000 1.039 252 G HN 0.062 nan 8.290 nan 0.000 0.509 253 T N -0.838 113.781 114.554 0.108 0.000 2.622 253 T HA -0.203 4.114 4.350 -0.055 0.000 0.266 253 T C 1.984 176.770 174.700 0.144 0.000 1.047 253 T CA 1.830 63.995 62.100 0.109 0.000 1.159 253 T CB -0.421 68.508 68.868 0.102 0.000 0.863 253 T HN 0.367 nan 8.240 nan 0.000 0.422 254 Y N 1.795 122.091 120.300 -0.006 0.000 2.314 254 Y HA 0.105 4.621 4.550 -0.057 0.000 0.293 254 Y C 2.514 178.398 175.900 -0.028 0.000 1.129 254 Y CA 0.472 58.556 58.100 -0.028 0.000 1.201 254 Y CB -0.943 37.492 38.460 -0.042 0.000 0.999 254 Y HN 0.216 nan 8.280 nan 0.000 0.541 255 G N 0.048 108.848 108.800 0.000 0.000 2.446 255 G HA2 -0.309 3.618 3.960 -0.055 0.000 0.217 255 G HA3 -0.309 3.618 3.960 -0.055 0.000 0.217 255 G C 1.732 176.596 174.900 -0.059 0.000 1.168 255 G CA 1.046 46.104 45.100 -0.071 0.000 0.771 255 G HN 0.336 nan 8.290 nan 0.000 0.551 256 N N 0.563 119.258 118.700 -0.008 0.000 2.142 256 N HA -0.056 4.651 4.740 -0.055 0.000 0.186 256 N C 2.179 177.717 175.510 0.047 0.000 1.023 256 N CA 0.972 54.054 53.050 0.053 0.000 0.852 256 N CB -0.214 38.303 38.487 0.050 0.000 0.998 256 N HN 0.504 nan 8.380 nan 0.000 0.424 257 E N 0.634 120.817 120.200 -0.028 0.000 2.058 257 E HA -0.139 4.178 4.350 -0.055 0.000 0.194 257 E C 1.905 178.413 176.600 -0.153 0.000 0.997 257 E CA 0.726 57.081 56.400 -0.075 0.000 0.801 257 E CB 0.033 29.706 29.700 -0.046 0.000 0.746 257 E HN 0.231 nan 8.360 nan 0.000 0.450 258 I N 0.419 120.809 120.570 -0.299 0.000 2.226 258 I HA -0.253 3.884 4.170 -0.055 0.000 0.245 258 I C 2.338 178.424 176.117 -0.053 0.000 1.100 258 I CA 1.260 62.388 61.300 -0.287 0.000 1.374 258 I CB -1.063 36.632 38.000 -0.508 0.000 1.057 258 I HN 0.196 nan 8.210 nan 0.000 0.413 259 Y N 2.505 122.732 120.300 -0.122 0.000 2.165 259 Y HA -0.274 4.242 4.550 -0.056 0.000 0.286 259 Y C 2.247 178.157 175.900 0.016 0.000 1.155 259 Y CA 1.785 59.867 58.100 -0.029 0.000 1.164 259 Y CB -0.373 38.053 38.460 -0.057 0.000 0.978 259 Y HN 0.232 nan 8.280 nan 0.000 0.513 260 D N -0.006 120.332 120.400 -0.102 0.000 2.117 260 D HA -0.170 4.436 4.640 -0.055 0.000 0.197 260 D C 2.192 178.395 176.300 -0.162 0.000 0.987 260 D CA 1.397 55.285 54.000 -0.187 0.000 0.829 260 D CB -0.634 40.118 40.800 -0.079 0.000 0.961 260 D HN 0.421 nan 8.370 nan 0.000 0.460 261 L N -0.075 121.091 121.223 -0.095 0.000 2.093 261 L HA -0.078 4.229 4.340 -0.055 0.000 0.208 261 L C 2.007 178.874 176.870 -0.005 0.000 1.085 261 L CA 1.265 56.068 54.840 -0.062 0.000 0.755 261 L CB -0.551 41.473 42.059 -0.058 0.000 0.904 261 L HN -0.089 nan 8.230 nan 0.000 0.435 262 F N -0.842 119.024 119.950 -0.141 0.000 2.113 262 F HA -0.138 4.356 4.527 -0.056 0.000 0.297 262 F C 2.197 177.890 175.800 -0.179 0.000 1.103 262 F CA 1.804 59.733 58.000 -0.119 0.000 1.248 262 F CB -0.634 38.310 39.000 -0.093 0.000 0.999 262 F HN -0.099 nan 8.300 nan 0.000 0.475 263 V N 0.424 120.129 119.914 -0.348 0.000 2.287 263 V HA -0.323 3.763 4.120 -0.055 0.000 0.248 263 V C 2.673 178.576 176.094 -0.317 0.000 1.053 263 V CA 2.241 64.277 62.300 -0.440 0.000 1.027 263 V CB -1.178 30.329 31.823 -0.525 0.000 0.646 263 V HN 0.585 nan 8.190 nan 0.000 0.447 264 S N -0.880 114.680 115.700 -0.232 0.000 2.387 264 S HA -0.146 4.291 4.470 -0.055 0.000 0.226 264 S C 2.018 176.531 174.600 -0.146 0.000 1.026 264 S CA 1.450 59.554 58.200 -0.160 0.000 0.972 264 S CB -0.403 62.726 63.200 -0.119 0.000 0.814 264 S HN 0.484 nan 8.310 nan 0.000 0.477 265 S N 2.177 117.783 115.700 -0.156 0.000 2.402 265 S HA 0.201 4.638 4.470 -0.055 0.000 0.229 265 S C 2.089 176.581 174.600 -0.181 0.000 1.021 265 S CA 0.889 59.017 58.200 -0.120 0.000 0.974 265 S CB -0.554 62.612 63.200 -0.057 0.000 0.800 265 S HN 0.777 nan 8.310 nan 0.000 0.484 266 A N 0.372 122.999 122.820 -0.321 0.000 2.167 266 A HA 0.451 4.738 4.320 -0.055 0.000 0.214 266 A C 1.639 179.112 177.584 -0.185 0.000 1.151 266 A CA 0.866 52.711 52.037 -0.320 0.000 0.735 266 A CB -0.736 17.943 19.000 -0.535 0.000 0.802 266 A HN 0.906 nan 8.150 nan 0.000 0.467 267 G N -2.669 106.037 108.800 -0.156 0.000 2.137 267 G HA2 -0.253 3.674 3.960 -0.055 0.000 0.237 267 G HA3 -0.253 3.674 3.960 -0.055 0.000 0.237 267 G C 0.402 175.242 174.900 -0.099 0.000 1.002 267 G CA 0.204 45.242 45.100 -0.103 0.000 0.702 267 G HN 0.630 nan 8.290 nan 0.000 0.515 268 c N 0.697 119.216 118.600 -0.135 0.000 2.778 268 c HA 0.515 5.052 4.570 -0.055 0.000 0.294 268 c C 2.574 176.598 174.090 -0.110 0.000 1.331 268 c CA 0.394 56.655 56.329 -0.113 0.000 1.741 268 c CB -0.674 41.758 42.510 -0.130 0.000 2.106 268 c HN 0.787 nan 8.230 nan 0.000 0.603 269 G N 0.904 109.639 108.800 -0.109 0.000 2.432 269 G HA2 -0.151 3.775 3.960 -0.055 0.000 0.219 269 G HA3 -0.151 3.775 3.960 -0.055 0.000 0.219 269 G C 1.574 176.436 174.900 -0.063 0.000 1.135 269 G CA 1.083 46.126 45.100 -0.095 0.000 0.767 269 G HN 0.552 nan 8.290 nan 0.000 0.550 270 S N 0.254 115.924 115.700 -0.049 0.000 2.593 270 S HA 0.502 4.939 4.470 -0.055 0.000 0.217 270 S C 1.099 175.686 174.600 -0.023 0.000 0.966 270 S CA 0.133 58.313 58.200 -0.032 0.000 0.914 270 S CB 0.285 63.469 63.200 -0.027 0.000 0.776 270 S HN 0.608 nan 8.310 nan 0.000 0.523 271 A N 1.668 124.473 122.820 -0.026 0.000 2.316 271 A HA 0.528 4.814 4.320 -0.055 0.000 0.284 271 A C 1.272 178.855 177.584 -0.001 0.000 1.115 271 A CA -0.289 51.742 52.037 -0.011 0.000 0.812 271 A CB 0.481 19.476 19.000 -0.009 0.000 1.064 271 A HN 0.322 nan 8.150 nan 0.000 0.489 272 S N 0.342 116.047 115.700 0.009 0.000 2.446 272 S HA -0.004 4.433 4.470 -0.055 0.000 0.225 272 S C 0.317 174.934 174.600 0.029 0.000 1.016 272 S CA 0.981 59.191 58.200 0.016 0.000 0.943 272 S CB -0.010 63.198 63.200 0.014 0.000 0.786 272 S HN 0.693 nan 8.310 nan 0.000 0.508 273 D N 1.075 121.495 120.400 0.032 0.000 2.458 273 D HA 0.389 4.996 4.640 -0.055 0.000 0.258 273 D C 0.458 176.792 176.300 0.057 0.000 1.134 273 D CA -0.353 53.676 54.000 0.048 0.000 0.915 273 D CB 0.967 41.795 40.800 0.045 0.000 1.028 273 D HN 0.123 nan 8.370 nan 0.000 0.508 274 K N 1.641 122.083 120.400 0.071 0.000 2.097 274 K HA 0.007 4.294 4.320 -0.055 0.000 0.205 274 K C 1.856 178.521 176.600 0.108 0.000 1.050 274 K CA 0.809 57.135 56.287 0.064 0.000 0.938 274 K CB 0.337 32.867 32.500 0.051 0.000 0.718 274 K HN 0.384 nan 8.250 nan 0.000 0.442 275 L N 0.269 121.584 121.223 0.154 0.000 2.093 275 L HA -0.148 4.159 4.340 -0.055 0.000 0.208 275 L C 2.446 179.425 176.870 0.182 0.000 1.085 275 L CA 0.968 55.921 54.840 0.188 0.000 0.755 275 L CB -0.431 41.731 42.059 0.173 0.000 0.904 275 L HN 0.208 nan 8.230 nan 0.000 0.435 276 A N -1.340 121.554 122.820 0.123 0.000 2.014 276 A HA -0.229 4.057 4.320 -0.055 0.000 0.218 276 A C 2.421 180.059 177.584 0.090 0.000 1.163 276 A CA 1.480 53.578 52.037 0.101 0.000 0.652 276 A CB -1.012 18.030 19.000 0.071 0.000 0.808 276 A HN 0.573 nan 8.150 nan 0.000 0.449 277 c N -0.792 117.854 118.600 0.076 0.000 2.475 277 c HA 0.138 4.674 4.570 -0.055 0.000 0.279 277 c C 2.544 176.672 174.090 0.064 0.000 1.322 277 c CA 0.839 57.197 56.329 0.047 0.000 1.734 277 c CB -1.444 41.073 42.510 0.011 0.000 2.005 277 c HN 0.582 nan 8.230 nan 0.000 0.495 278 L N 0.366 121.658 121.223 0.114 0.000 2.056 278 L HA -0.053 4.254 4.340 -0.055 0.000 0.207 278 L C 2.884 179.906 176.870 0.254 0.000 1.078 278 L CA 1.439 56.394 54.840 0.191 0.000 0.749 278 L CB -0.656 41.587 42.059 0.306 0.000 0.901 278 L HN 0.260 nan 8.230 nan 0.000 0.433 279 R N -0.691 119.955 120.500 0.243 0.000 2.241 279 R HA -0.070 4.236 4.340 -0.055 0.000 0.224 279 R C 2.032 178.387 176.300 0.091 0.000 1.101 279 R CA 1.093 57.283 56.100 0.150 0.000 0.995 279 R CB -0.128 30.251 30.300 0.132 0.000 0.870 279 R HN 0.256 nan 8.270 nan 0.000 0.463 280 S N -0.072 115.679 115.700 0.084 0.000 2.502 280 S HA 0.213 4.650 4.470 -0.055 0.000 0.215 280 S C 0.580 175.212 174.600 0.054 0.000 1.009 280 S CA -0.174 58.061 58.200 0.058 0.000 0.908 280 S CB 0.746 63.973 63.200 0.045 0.000 0.801 280 S HN 0.357 nan 8.310 nan 0.000 0.505 281 A N 2.646 125.504 122.820 0.063 0.000 2.425 281 A HA 0.504 4.791 4.320 -0.055 0.000 0.242 281 A C 0.796 178.424 177.584 0.073 0.000 1.077 281 A CA -0.396 51.674 52.037 0.053 0.000 0.781 281 A CB 0.063 19.086 19.000 0.039 0.000 1.020 281 A HN 0.440 nan 8.150 nan 0.000 0.494 282 S N 1.474 117.212 115.700 0.064 0.000 2.600 282 S HA 0.175 4.612 4.470 -0.055 0.000 0.265 282 S C 1.127 175.797 174.600 0.116 0.000 1.325 282 S CA 0.129 58.373 58.200 0.075 0.000 1.002 282 S CB 0.967 64.201 63.200 0.057 0.000 0.921 282 S HN 0.678 nan 8.310 nan 0.000 0.554 283 S N 0.896 116.670 115.700 0.123 0.000 2.399 283 S HA -0.111 4.326 4.470 -0.055 0.000 0.231 283 S C 1.333 176.053 174.600 0.201 0.000 1.022 283 S CA 1.358 59.666 58.200 0.182 0.000 0.983 283 S CB -0.616 62.655 63.200 0.117 0.000 0.803 283 S HN 0.765 nan 8.310 nan 0.000 0.480 284 D N 0.943 121.423 120.400 0.133 0.000 2.144 284 D HA -0.046 4.561 4.640 -0.055 0.000 0.200 284 D C 2.055 178.430 176.300 0.125 0.000 0.978 284 D CA 1.147 55.220 54.000 0.122 0.000 0.833 284 D CB -0.672 40.175 40.800 0.078 0.000 0.961 284 D HN 0.310 nan 8.370 nan 0.000 0.470 285 T N 1.330 115.943 114.554 0.098 0.000 2.708 285 T HA -0.062 4.254 4.350 -0.055 0.000 0.266 285 T C 2.185 176.926 174.700 0.070 0.000 1.037 285 T CA 0.565 62.699 62.100 0.057 0.000 1.146 285 T CB -0.235 68.645 68.868 0.020 0.000 0.865 285 T HN 0.132 nan 8.240 nan 0.000 0.435 286 L N 0.335 121.648 121.223 0.149 0.000 2.083 286 L HA -0.033 4.274 4.340 -0.055 0.000 0.209 286 L C 2.470 179.535 176.870 0.325 0.000 1.083 286 L CA 0.808 55.776 54.840 0.214 0.000 0.752 286 L CB -0.590 41.688 42.059 0.364 0.000 0.899 286 L HN 0.242 nan 8.230 nan 0.000 0.433 287 L N -0.012 121.470 121.223 0.432 0.000 2.027 287 L HA -0.166 4.141 4.340 -0.055 0.000 0.206 287 L C 2.037 179.081 176.870 0.290 0.000 1.074 287 L CA 1.851 56.983 54.840 0.487 0.000 0.745 287 L CB -0.600 41.685 42.059 0.378 0.000 0.898 287 L HN 0.139 nan 8.230 nan 0.000 0.433 288 D N 0.121 120.635 120.400 0.190 0.000 2.117 288 D HA -0.151 4.456 4.640 -0.055 0.000 0.197 288 D C 2.212 178.589 176.300 0.127 0.000 0.987 288 D CA 1.539 55.617 54.000 0.130 0.000 0.829 288 D CB -0.287 40.561 40.800 0.081 0.000 0.961 288 D HN 0.501 nan 8.370 nan 0.000 0.460 289 A N 0.412 123.292 122.820 0.101 0.000 1.877 289 A HA -0.169 4.118 4.320 -0.055 0.000 0.216 289 A C 2.371 180.136 177.584 0.301 0.000 1.186 289 A CA 2.150 54.232 52.037 0.075 0.000 0.620 289 A CB -0.968 17.880 19.000 -0.252 0.000 0.822 289 A HN 0.220 nan 8.150 nan 0.000 0.443 290 T N 0.833 115.617 114.554 0.383 0.000 2.788 290 T HA -0.117 4.200 4.350 -0.055 0.000 0.268 290 T C 1.534 176.395 174.700 0.268 0.000 1.044 290 T CA 1.526 63.800 62.100 0.290 0.000 1.139 290 T CB -0.398 68.466 68.868 -0.006 0.000 0.867 290 T HN 0.465 nan 8.240 nan 0.000 0.454 291 N N 1.383 120.221 118.700 0.230 0.000 2.521 291 N HA 0.030 4.737 4.740 -0.055 0.000 0.188 291 N C 1.255 176.858 175.510 0.154 0.000 1.146 291 N CA 0.306 53.465 53.050 0.182 0.000 0.893 291 N CB -0.271 38.303 38.487 0.145 0.000 0.975 291 N HN 0.327 nan 8.380 nan 0.000 0.451 292 N N -0.319 118.491 118.700 0.183 0.000 2.280 292 N HA -0.010 4.697 4.740 -0.055 0.000 0.192 292 N C -0.457 175.197 175.510 0.241 0.000 1.109 292 N CA 0.047 53.202 53.050 0.176 0.000 0.855 292 N CB 0.412 38.991 38.487 0.154 0.000 0.974 292 N HN 0.122 nan 8.380 nan 0.000 0.482 293 T N -2.285 112.422 114.554 0.255 0.000 2.943 293 T HA 0.548 4.864 4.350 -0.055 0.000 0.284 293 T C -2.864 171.963 174.700 0.213 0.000 1.015 293 T CA -2.323 59.934 62.100 0.262 0.000 1.042 293 T CB 1.800 70.803 68.868 0.224 0.000 1.055 293 T HN -0.180 nan 8.240 nan 0.000 0.500 294 P HA 0.315 nan 4.420 nan 0.000 0.267 294 P C 0.306 177.704 177.300 0.164 0.000 1.205 294 P CA 0.074 63.258 63.100 0.140 0.000 0.765 294 P CB 0.284 32.092 31.700 0.180 0.000 0.828 295 G N 2.071 110.948 108.800 0.128 0.000 2.477 295 G HA2 0.310 4.237 3.960 -0.055 0.000 0.304 295 G HA3 0.310 4.237 3.960 -0.055 0.000 0.304 295 G C 0.438 175.418 174.900 0.133 0.000 1.175 295 G CA -0.753 44.432 45.100 0.142 0.000 0.907 295 G HN 0.531 nan 8.290 nan 0.000 0.509 296 F N -0.865 119.210 119.950 0.208 0.000 2.408 296 F HA 0.075 4.568 4.527 -0.057 0.000 0.300 296 F C 1.530 177.479 175.800 0.248 0.000 1.090 296 F CA 0.738 58.875 58.000 0.229 0.000 1.427 296 F CB -0.218 38.947 39.000 0.276 0.000 1.070 296 F HN 0.156 nan 8.300 nan 0.000 0.549 297 L N 0.207 121.260 121.223 -0.283 0.000 2.607 297 L HA 0.405 4.712 4.340 -0.055 0.000 0.228 297 L C 1.588 178.455 176.870 -0.005 0.000 1.123 297 L CA -0.146 54.622 54.840 -0.120 0.000 0.890 297 L CB -0.646 41.238 42.059 -0.293 0.000 1.103 297 L HN 0.267 nan 8.230 nan 0.000 0.468 298 A N -0.876 121.958 122.820 0.023 0.000 2.280 298 A HA 0.011 4.298 4.320 -0.055 0.000 0.268 298 A C 0.828 178.504 177.584 0.153 0.000 1.111 298 A CA -0.141 51.933 52.037 0.061 0.000 0.814 298 A CB -0.015 19.009 19.000 0.040 0.000 1.093 298 A HN 0.242 nan 8.150 nan 0.000 0.498 299 Y N 0.791 121.109 120.300 0.029 0.000 2.139 299 Y HA -0.258 4.257 4.550 -0.059 0.000 0.282 299 Y C 2.544 178.562 175.900 0.198 0.000 1.179 299 Y CA 2.612 60.763 58.100 0.084 0.000 1.161 299 Y CB -0.448 38.041 38.460 0.048 0.000 0.970 299 Y HN 0.525 nan 8.280 nan 0.000 0.511 300 S N -0.539 115.260 115.700 0.165 0.000 2.440 300 S HA -0.202 4.235 4.470 -0.055 0.000 0.238 300 S C 1.437 176.052 174.600 0.025 0.000 1.010 300 S CA 0.831 59.065 58.200 0.057 0.000 0.972 300 S CB -0.696 62.587 63.200 0.139 0.000 0.774 300 S HN 0.637 nan 8.310 nan 0.000 0.501 301 S N 0.447 116.218 115.700 0.118 0.000 4.054 301 S HA -0.285 4.152 4.470 -0.055 0.000 0.618 301 S C 0.939 175.618 174.600 0.130 0.000 2.026 301 S CA 1.453 59.759 58.200 0.178 0.000 4.205 301 S CB -1.508 61.806 63.200 0.190 0.000 0.233 301 S HN 0.466 nan 8.310 nan 0.000 0.612 302 L N 1.426 122.661 121.223 0.021 0.000 2.633 302 L HA 0.073 4.380 4.340 -0.055 0.000 0.235 302 L C 1.692 178.526 176.870 -0.060 0.000 1.163 302 L CA 0.725 55.514 54.840 -0.085 0.000 0.859 302 L CB -0.449 41.457 42.059 -0.255 0.000 0.973 302 L HN 0.335 nan 8.230 nan 0.000 0.451 303 R N 1.741 122.201 120.500 -0.066 0.000 3.268 303 R HA 0.200 4.507 4.340 -0.055 0.000 0.217 303 R C -0.344 175.998 176.300 0.069 0.000 1.568 303 R CA -0.275 55.772 56.100 -0.089 0.000 1.322 303 R CB -0.222 29.929 30.300 -0.248 0.000 1.280 303 R HN 0.234 nan 8.270 nan 0.000 0.667 304 L N 2.015 123.286 121.223 0.081 0.000 2.453 304 L HA 0.005 4.311 4.340 -0.055 0.000 0.272 304 L C 1.482 178.400 176.870 0.081 0.000 1.182 304 L CA -0.058 54.853 54.840 0.117 0.000 0.858 304 L CB 1.335 43.455 42.059 0.101 0.000 1.120 304 L HN 0.541 nan 8.230 nan 0.000 0.474 305 S N 1.184 116.856 115.700 -0.047 0.000 2.406 305 S HA -0.010 4.427 4.470 -0.055 0.000 0.228 305 S C -0.312 173.805 174.600 -0.805 0.000 1.020 305 S CA 1.009 58.919 58.200 -0.484 0.000 0.965 305 S CB -0.019 62.788 63.200 -0.654 0.000 0.798 305 S HN 0.405 nan 8.310 nan 0.000 0.488 306 Y N 0.977 121.309 120.300 0.054 0.000 2.373 306 Y HA 0.698 5.213 4.550 -0.058 0.000 0.336 306 Y C -0.340 175.476 175.900 -0.141 0.000 0.979 306 Y CA -1.299 56.819 58.100 0.030 0.000 1.080 306 Y CB 1.186 39.736 38.460 0.150 0.000 1.190 306 Y HN 0.010 nan 8.280 nan 0.000 0.446 307 L N 0.294 121.358 121.223 -0.266 0.000 2.947 307 L HA 0.762 5.069 4.340 -0.055 0.000 0.267 307 L C -3.406 173.000 176.870 -0.773 0.000 1.004 307 L CA -2.511 51.799 54.840 -0.883 0.000 0.937 307 L CB 2.177 43.926 42.059 -0.516 0.000 1.496 307 L HN 0.161 nan 8.230 nan 0.000 0.409 308 P HA 0.387 nan 4.420 nan 0.000 0.268 308 P C -1.349 175.813 177.300 -0.230 0.000 1.205 308 P CA 0.016 62.886 63.100 -0.384 0.000 0.771 308 P CB 0.609 32.060 31.700 -0.415 0.000 0.858 309 R N 3.377 123.828 120.500 -0.082 0.000 2.651 309 R HA 0.428 4.735 4.340 -0.055 0.000 0.278 309 R C -2.749 173.520 176.300 -0.051 0.000 1.010 309 R CA -2.283 53.768 56.100 -0.082 0.000 0.896 309 R CB 1.688 31.957 30.300 -0.051 0.000 1.211 309 R HN 0.258 nan 8.270 nan 0.000 0.456 310 P HA -0.033 nan 4.420 nan 0.000 0.265 310 P C -0.383 176.887 177.300 -0.050 0.000 1.193 310 P CA 0.370 63.441 63.100 -0.049 0.000 0.765 310 P CB 0.540 32.225 31.700 -0.025 0.000 0.823 311 D N 1.090 121.446 120.400 -0.073 0.000 2.500 311 D HA 0.152 4.758 4.640 -0.055 0.000 0.217 311 D C 1.264 177.517 176.300 -0.078 0.000 1.159 311 D CA -0.035 53.922 54.000 -0.071 0.000 0.828 311 D CB -0.582 40.173 40.800 -0.075 0.000 1.039 311 D HN 0.488 nan 8.370 nan 0.000 0.512 312 G N 0.792 109.543 108.800 -0.082 0.000 2.166 312 G HA2 -0.419 3.508 3.960 -0.055 0.000 0.260 312 G HA3 -0.419 3.508 3.960 -0.055 0.000 0.260 312 G C 0.785 175.627 174.900 -0.095 0.000 0.986 312 G CA 1.094 46.149 45.100 -0.075 0.000 0.683 312 G HN 0.568 nan 8.290 nan 0.000 0.527 313 K N -1.210 119.107 120.400 -0.138 0.000 2.537 313 K HA 0.194 4.481 4.320 -0.055 0.000 0.216 313 K C 1.994 178.431 176.600 -0.270 0.000 1.349 313 K CA 0.492 56.683 56.287 -0.160 0.000 0.841 313 K CB 0.016 32.437 32.500 -0.133 0.000 1.659 313 K HN 0.239 nan 8.250 nan 0.000 0.435 314 N N -0.147 118.295 118.700 -0.430 0.000 2.432 314 N HA 0.220 4.927 4.740 -0.055 0.000 0.174 314 N C -0.185 174.865 175.510 -0.767 0.000 1.037 314 N CA 0.397 52.928 53.050 -0.864 0.000 0.892 314 N CB 1.099 38.742 38.487 -1.408 0.000 1.049 314 N HN 0.054 nan 8.380 nan 0.000 0.442 315 I N 1.418 121.722 120.570 -0.443 0.000 2.555 315 I HA 0.098 4.234 4.170 -0.055 0.000 0.275 315 I C 0.933 176.963 176.117 -0.145 0.000 1.082 315 I CA -0.270 60.900 61.300 -0.218 0.000 1.167 315 I CB 1.189 39.119 38.000 -0.117 0.000 1.312 315 I HN 0.150 nan 8.210 nan 0.000 0.493 316 T N -0.241 114.238 114.554 -0.125 0.000 2.977 316 T HA -0.052 4.265 4.350 -0.055 0.000 0.271 316 T C 0.502 175.176 174.700 -0.043 0.000 1.105 316 T CA 1.053 63.102 62.100 -0.085 0.000 1.116 316 T CB 0.131 68.953 68.868 -0.076 0.000 0.878 316 T HN 0.518 nan 8.240 nan 0.000 0.509 317 D N -0.421 119.968 120.400 -0.019 0.000 2.738 317 D HA 0.200 4.807 4.640 -0.055 0.000 0.308 317 D C -1.834 174.495 176.300 0.050 0.000 1.311 317 D CA -0.760 53.249 54.000 0.014 0.000 0.799 317 D CB 1.088 41.900 40.800 0.020 0.000 1.332 317 D HN 0.032 nan 8.370 nan 0.000 0.441 318 D N 1.172 121.634 120.400 0.103 0.000 2.662 318 D HA -0.081 4.525 4.640 -0.055 0.000 0.233 318 D C 1.396 177.810 176.300 0.190 0.000 1.129 318 D CA 0.577 54.706 54.000 0.214 0.000 0.851 318 D CB 0.532 41.494 40.800 0.271 0.000 1.152 318 D HN 0.397 nan 8.370 nan 0.000 0.507 319 M N 3.471 123.162 119.600 0.151 0.000 2.149 319 M HA -0.240 4.207 4.480 -0.055 0.000 0.261 319 M C 1.367 177.748 176.300 0.136 0.000 1.064 319 M CA 1.332 56.689 55.300 0.095 0.000 1.102 319 M CB -0.307 32.279 32.600 -0.024 0.000 1.369 319 M HN 0.527 nan 8.290 nan 0.000 0.408 320 Y N 0.274 120.645 120.300 0.119 0.000 2.242 320 Y HA -0.198 4.318 4.550 -0.056 0.000 0.291 320 Y C 2.564 178.539 175.900 0.125 0.000 1.137 320 Y CA 1.546 59.691 58.100 0.074 0.000 1.181 320 Y CB -0.399 37.999 38.460 -0.103 0.000 0.989 320 Y HN 0.183 nan 8.280 nan 0.000 0.527 321 K N 0.392 120.947 120.400 0.258 0.000 2.057 321 K HA -0.136 4.151 4.320 -0.055 0.000 0.206 321 K C 1.839 178.523 176.600 0.141 0.000 1.050 321 K CA 1.099 57.482 56.287 0.160 0.000 0.935 321 K CB -0.310 32.254 32.500 0.107 0.000 0.715 321 K HN 0.287 nan 8.250 nan 0.000 0.439 322 L N 0.458 121.768 121.223 0.145 0.000 2.083 322 L HA -0.168 4.139 4.340 -0.055 0.000 0.209 322 L C 2.286 179.272 176.870 0.195 0.000 1.083 322 L CA 0.729 55.646 54.840 0.128 0.000 0.752 322 L CB -0.257 41.874 42.059 0.121 0.000 0.899 322 L HN 0.046 nan 8.230 nan 0.000 0.433 323 V N -0.325 119.760 119.914 0.286 0.000 2.379 323 V HA -0.231 3.856 4.120 -0.055 0.000 0.245 323 V C 2.626 178.937 176.094 0.363 0.000 1.044 323 V CA 1.609 64.178 62.300 0.449 0.000 1.036 323 V CB -0.515 31.558 31.823 0.415 0.000 0.664 323 V HN 0.417 nan 8.190 nan 0.000 0.453 324 R N 0.257 120.892 120.500 0.224 0.000 2.096 324 R HA -0.169 4.137 4.340 -0.055 0.000 0.235 324 R C 1.597 177.974 176.300 0.129 0.000 1.127 324 R CA 1.891 58.068 56.100 0.129 0.000 0.968 324 R CB -0.177 30.175 30.300 0.086 0.000 0.861 324 R HN 0.465 nan 8.270 nan 0.000 0.440 325 D N -1.178 119.273 120.400 0.086 0.000 2.340 325 D HA 0.113 4.720 4.640 -0.055 0.000 0.220 325 D C 0.745 176.993 176.300 -0.088 0.000 1.039 325 D CA 1.013 55.021 54.000 0.013 0.000 0.866 325 D CB 0.668 41.472 40.800 0.006 0.000 0.913 325 D HN 0.496 nan 8.370 nan 0.000 0.523 326 G N 1.454 110.148 108.800 -0.176 0.000 2.147 326 G HA2 -0.330 3.597 3.960 -0.055 0.000 0.244 326 G HA3 -0.330 3.597 3.960 -0.055 0.000 0.244 326 G C 0.310 174.726 174.900 -0.807 0.000 1.005 326 G CA -0.200 44.484 45.100 -0.693 0.000 0.713 326 G HN 0.324 nan 8.290 nan 0.000 0.515 327 K N 0.406 120.563 120.400 -0.405 0.000 2.518 327 K HA 0.470 4.757 4.320 -0.055 0.000 0.244 327 K C -0.142 176.455 176.600 -0.005 0.000 1.232 327 K CA -0.333 55.844 56.287 -0.184 0.000 1.189 327 K CB -0.023 32.450 32.500 -0.046 0.000 1.737 327 K HN 0.623 nan 8.250 nan 0.000 0.333 328 Y N -2.220 118.192 120.300 0.186 0.000 2.615 328 Y HA 0.671 5.188 4.550 -0.055 0.000 0.341 328 Y C -0.487 175.573 175.900 0.266 0.000 1.089 328 Y CA -2.303 55.962 58.100 0.275 0.000 1.049 328 Y CB 0.417 39.135 38.460 0.429 0.000 1.296 328 Y HN 0.024 nan 8.280 nan 0.000 0.470 329 A N 0.667 123.841 122.820 0.590 0.000 2.371 329 A HA 0.537 4.823 4.320 -0.055 0.000 0.257 329 A C -0.236 177.649 177.584 0.502 0.000 1.089 329 A CA -0.468 51.822 52.037 0.421 0.000 0.794 329 A CB -0.207 19.000 19.000 0.345 0.000 1.029 329 A HN 0.677 nan 8.150 nan 0.000 0.488 330 S N 0.808 116.695 115.700 0.311 0.000 2.411 330 S HA 0.469 4.906 4.470 -0.055 0.000 0.304 330 S C -0.254 174.490 174.600 0.242 0.000 1.098 330 S CA -0.228 58.121 58.200 0.249 0.000 1.068 330 S CB -0.411 62.863 63.200 0.124 0.000 1.032 330 S HN 1.281 nan 8.310 nan 0.000 0.511 331 V N 1.784 121.924 119.914 0.378 0.000 2.932 331 V HA 0.706 4.793 4.120 -0.055 0.000 0.307 331 V C -2.909 173.426 176.094 0.400 0.000 1.147 331 V CA -2.735 59.758 62.300 0.322 0.000 0.951 331 V CB 1.931 33.965 31.823 0.351 0.000 1.031 331 V HN 0.419 nan 8.190 nan 0.000 0.426 332 P HA 0.423 nan 4.420 nan 0.000 0.272 332 P C -0.539 177.069 177.300 0.514 0.000 1.223 332 P CA 0.055 63.399 63.100 0.407 0.000 0.784 332 P CB 1.650 33.583 31.700 0.389 0.000 0.923 333 V N -0.369 119.795 119.914 0.416 0.000 3.078 333 V HA 0.656 4.743 4.120 -0.055 0.000 0.311 333 V C -0.630 175.435 176.094 -0.048 0.000 1.138 333 V CA -1.075 61.355 62.300 0.216 0.000 1.007 333 V CB 2.278 34.128 31.823 0.045 0.000 1.045 333 V HN 0.345 nan 8.190 nan 0.000 0.432 334 I N 3.131 123.566 120.570 -0.226 0.000 2.498 334 I HA 0.650 4.787 4.170 -0.055 0.000 0.290 334 I C -0.984 175.080 176.117 -0.088 0.000 1.032 334 I CA -0.544 60.600 61.300 -0.260 0.000 1.073 334 I CB 1.991 39.658 38.000 -0.555 0.000 1.251 334 I HN 0.747 nan 8.210 nan 0.000 0.426 335 I N 4.730 125.298 120.570 -0.004 0.000 2.656 335 I HA 0.811 4.948 4.170 -0.055 0.000 0.292 335 I C -0.780 175.202 176.117 -0.226 0.000 1.144 335 I CA -0.014 61.232 61.300 -0.090 0.000 1.038 335 I CB 2.150 40.051 38.000 -0.164 0.000 1.244 335 I HN 0.680 nan 8.210 nan 0.000 0.420 336 G N 4.901 113.374 108.800 -0.544 0.000 2.663 336 G HA2 0.535 4.462 3.960 -0.055 0.000 0.299 336 G HA3 0.535 4.462 3.960 -0.055 0.000 0.299 336 G C -2.189 172.292 174.900 -0.698 0.000 1.372 336 G CA -0.392 43.951 45.100 -1.262 0.000 0.781 336 G HN 0.523 nan 8.290 nan 0.000 0.491 337 D N -0.905 119.189 120.400 -0.510 0.000 2.596 337 D HA 0.370 4.977 4.640 -0.055 0.000 0.262 337 D C -0.865 175.503 176.300 0.114 0.000 1.210 337 D CA -0.424 53.542 54.000 -0.057 0.000 0.873 337 D CB 2.310 43.146 40.800 0.060 0.000 1.408 337 D HN 0.130 nan 8.370 nan 0.000 0.441 338 Q N 0.983 120.866 119.800 0.140 0.000 2.230 338 Q HA 0.236 4.543 4.340 -0.055 0.000 0.253 338 Q C 0.774 176.868 176.000 0.156 0.000 0.919 338 Q CA -0.238 55.660 55.803 0.158 0.000 0.908 338 Q CB 1.601 30.401 28.738 0.103 0.000 1.245 338 Q HN 0.519 nan 8.270 nan 0.000 0.437 339 N N 1.341 120.132 118.700 0.152 0.000 2.104 339 N HA -0.153 4.554 4.740 -0.055 0.000 0.190 339 N C -0.549 175.140 175.510 0.299 0.000 1.024 339 N CA 0.969 54.123 53.050 0.174 0.000 0.853 339 N CB 0.437 39.011 38.487 0.145 0.000 1.008 339 N HN 0.461 nan 8.380 nan 0.000 0.424 340 D N 0.888 121.431 120.400 0.237 0.000 3.088 340 D HA 0.069 4.676 4.640 -0.055 0.000 0.310 340 D C 0.476 176.896 176.300 0.201 0.000 1.351 340 D CA -0.131 53.991 54.000 0.203 0.000 0.921 340 D CB 0.717 41.597 40.800 0.134 0.000 1.045 340 D HN 0.219 nan 8.370 nan 0.000 0.504 341 E N 0.470 120.799 120.200 0.214 0.000 2.130 341 E HA -0.146 4.171 4.350 -0.055 0.000 0.196 341 E C 1.949 178.709 176.600 0.267 0.000 0.998 341 E CA 0.856 57.356 56.400 0.166 0.000 0.806 341 E CB 0.041 29.787 29.700 0.076 0.000 0.738 341 E HN 0.410 nan 8.360 nan 0.000 0.459 342 G N 1.119 110.090 108.800 0.285 0.000 2.623 342 G HA2 -0.159 3.767 3.960 -0.055 0.000 0.214 342 G HA3 -0.159 3.767 3.960 -0.055 0.000 0.214 342 G C 1.679 176.718 174.900 0.230 0.000 1.138 342 G CA 1.056 46.368 45.100 0.353 0.000 0.794 342 G HN 0.366 nan 8.290 nan 0.000 0.535 343 T N -0.151 114.469 114.554 0.109 0.000 2.699 343 T HA -0.203 4.114 4.350 -0.055 0.000 0.268 343 T C 2.247 177.055 174.700 0.180 0.000 1.036 343 T CA 1.535 63.705 62.100 0.116 0.000 1.147 343 T CB -0.605 68.365 68.868 0.170 0.000 0.862 343 T HN 0.003 nan 8.240 nan 0.000 0.446 344 V N 0.771 120.676 119.914 -0.016 0.000 2.343 344 V HA -0.054 4.032 4.120 -0.055 0.000 0.247 344 V C 2.398 178.383 176.094 -0.181 0.000 1.051 344 V CA 1.657 63.833 62.300 -0.206 0.000 1.036 344 V CB -0.913 30.621 31.823 -0.481 0.000 0.654 344 V HN 0.452 nan 8.190 nan 0.000 0.451 345 F N 1.095 121.159 119.950 0.190 0.000 2.367 345 F HA 0.124 4.627 4.527 -0.040 0.000 0.298 345 F C 2.363 178.265 175.800 0.170 0.000 1.094 345 F CA 0.972 59.083 58.000 0.186 0.000 1.409 345 F CB -1.268 37.842 39.000 0.182 0.000 1.064 345 F HN 0.187 nan 8.300 nan 0.000 0.528 346 G N 0.205 109.199 108.800 0.324 0.000 2.509 346 G HA2 -0.128 3.799 3.960 -0.055 0.000 0.218 346 G HA3 -0.128 3.799 3.960 -0.055 0.000 0.218 346 G C 1.596 176.739 174.900 0.404 0.000 1.124 346 G CA 0.355 45.631 45.100 0.294 0.000 0.776 346 G HN 0.354 nan 8.290 nan 0.000 0.547 347 L N 0.712 122.129 121.223 0.323 0.000 2.478 347 L HA 0.049 4.356 4.340 -0.055 0.000 0.223 347 L C 2.528 179.445 176.870 0.078 0.000 1.140 347 L CA 0.326 55.247 54.840 0.134 0.000 0.842 347 L CB 0.077 42.154 42.059 0.030 0.000 0.953 347 L HN 0.100 nan 8.230 nan 0.000 0.452 348 S N -0.783 114.987 115.700 0.115 0.000 2.527 348 S HA -0.023 4.414 4.470 -0.055 0.000 0.222 348 S C 1.313 175.969 174.600 0.092 0.000 0.985 348 S CA 0.824 59.086 58.200 0.103 0.000 0.921 348 S CB 0.067 63.354 63.200 0.145 0.000 0.772 348 S HN 0.529 nan 8.310 nan 0.000 0.529 349 S N 0.452 116.159 115.700 0.012 0.000 2.668 349 S HA 0.380 4.816 4.470 -0.055 0.000 0.244 349 S C 0.641 175.213 174.600 -0.047 0.000 1.140 349 S CA -0.438 57.708 58.200 -0.090 0.000 1.134 349 S CB -0.486 62.344 63.200 -0.617 0.000 0.954 349 S HN 0.277 nan 8.310 nan 0.000 0.490 350 L N 1.789 123.015 121.223 0.005 0.000 2.633 350 L HA -0.005 4.301 4.340 -0.055 0.000 0.235 350 L C 2.074 178.930 176.870 -0.024 0.000 1.163 350 L CA 0.601 55.435 54.840 -0.011 0.000 0.859 350 L CB -0.542 41.487 42.059 -0.049 0.000 0.973 350 L HN 0.581 nan 8.230 nan 0.000 0.451 351 N N 0.329 119.016 118.700 -0.022 0.000 2.336 351 N HA -0.060 4.646 4.740 -0.055 0.000 0.189 351 N C 0.432 175.920 175.510 -0.036 0.000 1.113 351 N CA 0.147 53.175 53.050 -0.038 0.000 0.858 351 N CB 0.000 38.447 38.487 -0.067 0.000 0.970 351 N HN 0.168 nan 8.380 nan 0.000 0.471 352 V N 0.565 120.450 119.914 -0.049 0.000 2.320 352 V HA 0.446 4.533 4.120 -0.055 0.000 0.265 352 V C 0.850 176.919 176.094 -0.043 0.000 1.048 352 V CA 0.059 62.321 62.300 -0.064 0.000 0.865 352 V CB 0.455 32.185 31.823 -0.154 0.000 1.043 352 V HN 0.300 nan 8.190 nan 0.000 0.474 353 T N 1.295 115.838 114.554 -0.018 0.000 3.001 353 T HA 0.220 4.537 4.350 -0.055 0.000 0.251 353 T C 0.780 175.488 174.700 0.013 0.000 1.040 353 T CA 0.584 62.685 62.100 0.001 0.000 0.985 353 T CB -0.111 68.757 68.868 0.000 0.000 1.011 353 T HN 1.001 nan 8.240 nan 0.000 0.509 354 T N -0.628 113.933 114.554 0.011 0.000 2.950 354 T HA 0.457 4.774 4.350 -0.055 0.000 0.288 354 T C 0.641 175.361 174.700 0.034 0.000 1.035 354 T CA -0.795 61.320 62.100 0.025 0.000 1.028 354 T CB 1.448 70.330 68.868 0.024 0.000 1.109 354 T HN 0.052 nan 8.240 nan 0.000 0.514 355 N N 0.117 118.849 118.700 0.053 0.000 2.309 355 N HA -0.004 4.703 4.740 -0.055 0.000 0.182 355 N C 2.066 177.622 175.510 0.077 0.000 1.018 355 N CA 0.851 53.947 53.050 0.077 0.000 0.876 355 N CB -0.158 38.382 38.487 0.089 0.000 0.972 355 N HN 0.752 nan 8.380 nan 0.000 0.434 356 A N 0.953 123.809 122.820 0.059 0.000 1.929 356 A HA -0.121 4.166 4.320 -0.055 0.000 0.216 356 A C 2.066 179.680 177.584 0.051 0.000 1.176 356 A CA 1.008 53.080 52.037 0.059 0.000 0.628 356 A CB -0.282 18.746 19.000 0.047 0.000 0.816 356 A HN 0.229 nan 8.150 nan 0.000 0.444 357 Q N -0.625 119.194 119.800 0.032 0.000 2.119 357 Q HA -0.027 4.279 4.340 -0.055 0.000 0.201 357 Q C 2.357 178.354 176.000 -0.005 0.000 0.972 357 Q CA 1.232 57.047 55.803 0.021 0.000 0.847 357 Q CB -0.326 28.415 28.738 0.004 0.000 0.903 357 Q HN 0.671 nan 8.270 nan 0.000 0.433 358 A N 1.092 123.885 122.820 -0.044 0.000 1.930 358 A HA -0.186 4.101 4.320 -0.055 0.000 0.217 358 A C 1.998 179.494 177.584 -0.146 0.000 1.175 358 A CA 1.260 53.183 52.037 -0.189 0.000 0.627 358 A CB -0.415 18.511 19.000 -0.124 0.000 0.815 358 A HN 0.204 nan 8.150 nan 0.000 0.443 359 R N -0.357 120.192 120.500 0.081 0.000 2.075 359 R HA -0.078 4.229 4.340 -0.055 0.000 0.232 359 R C 2.271 178.670 176.300 0.166 0.000 1.126 359 R CA 1.344 57.570 56.100 0.210 0.000 0.963 359 R CB -0.361 30.044 30.300 0.175 0.000 0.858 359 R HN 0.432 nan 8.270 nan 0.000 0.435 360 A N -0.056 122.825 122.820 0.102 0.000 1.933 360 A HA -0.209 4.078 4.320 -0.055 0.000 0.218 360 A C 1.956 179.599 177.584 0.098 0.000 1.175 360 A CA 1.173 53.268 52.037 0.095 0.000 0.628 360 A CB -0.753 18.300 19.000 0.087 0.000 0.814 360 A HN 0.587 nan 8.150 nan 0.000 0.444 361 Y N -0.658 119.585 120.300 -0.096 0.000 2.200 361 Y HA -0.138 4.379 4.550 -0.055 0.000 0.290 361 Y C 1.840 177.637 175.900 -0.172 0.000 1.137 361 Y CA 1.389 59.376 58.100 -0.188 0.000 1.163 361 Y CB -0.400 37.852 38.460 -0.347 0.000 0.988 361 Y HN 0.276 nan 8.280 nan 0.000 0.518 362 F N 0.614 120.541 119.950 -0.037 0.000 2.186 362 F HA -0.115 4.379 4.527 -0.056 0.000 0.299 362 F C 2.226 177.964 175.800 -0.104 0.000 1.090 362 F CA 1.262 59.203 58.000 -0.098 0.000 1.307 362 F CB -0.701 38.416 39.000 0.194 0.000 1.019 362 F HN 0.003 nan 8.300 nan 0.000 0.489 363 K N 0.172 120.666 120.400 0.157 0.000 2.103 363 K HA -0.182 4.105 4.320 -0.055 0.000 0.204 363 K C 2.070 178.636 176.600 -0.057 0.000 1.052 363 K CA 1.417 57.748 56.287 0.073 0.000 0.945 363 K CB -0.345 32.202 32.500 0.079 0.000 0.722 363 K HN 0.443 nan 8.250 nan 0.000 0.443 364 Q N 0.156 119.886 119.800 -0.116 0.000 2.245 364 Q HA -0.005 4.302 4.340 -0.055 0.000 0.201 364 Q C 1.552 177.350 176.000 -0.337 0.000 0.955 364 Q CA 1.346 57.047 55.803 -0.169 0.000 0.870 364 Q CB 0.140 28.829 28.738 -0.082 0.000 0.945 364 Q HN -0.026 nan 8.270 nan 0.000 0.461 365 S N 0.162 115.536 115.700 -0.544 0.000 2.406 365 S HA 0.095 4.532 4.470 -0.055 0.000 0.224 365 S C -0.188 173.990 174.600 -0.704 0.000 1.030 365 S CA 0.321 58.042 58.200 -0.798 0.000 0.958 365 S CB 0.116 62.577 63.200 -1.232 0.000 0.811 365 S HN 0.357 nan 8.310 nan 0.000 0.489 366 F N 2.182 122.046 119.950 -0.142 0.000 2.300 366 F HA 0.421 4.915 4.527 -0.055 0.000 0.364 366 F C 1.203 176.865 175.800 -0.231 0.000 1.090 366 F CA -1.829 56.084 58.000 -0.145 0.000 1.200 366 F CB -0.458 38.507 39.000 -0.058 0.000 1.493 366 F HN 0.065 nan 8.300 nan 0.000 0.518 367 I N -1.582 118.856 120.570 -0.219 0.000 2.700 367 I HA -0.205 3.932 4.170 -0.055 0.000 0.261 367 I C 1.258 177.150 176.117 -0.375 0.000 1.219 367 I CA 1.673 62.767 61.300 -0.344 0.000 1.463 367 I CB -0.233 37.494 38.000 -0.456 0.000 1.092 367 I HN 0.421 nan 8.210 nan 0.000 0.452 368 H N 1.526 120.549 119.070 -0.078 0.000 2.586 368 H HA 0.502 5.025 4.556 -0.055 0.000 0.273 368 H C 0.798 175.981 175.328 -0.241 0.000 0.997 368 H CA 0.224 56.184 56.048 -0.147 0.000 1.177 368 H CB 0.069 29.730 29.762 -0.169 0.000 1.471 368 H HN 0.436 nan 8.280 nan 0.000 0.538 369 A N 1.958 124.665 122.820 -0.189 0.000 2.328 369 A HA 0.385 4.672 4.320 -0.055 0.000 0.284 369 A C 0.825 178.313 177.584 -0.161 0.000 1.160 369 A CA -0.363 51.476 52.037 -0.329 0.000 0.818 369 A CB 0.385 19.095 19.000 -0.484 0.000 1.087 369 A HN 0.328 nan 8.150 nan 0.000 0.504 370 S N 1.731 117.338 115.700 -0.156 0.000 2.614 370 S HA 0.171 4.608 4.470 -0.055 0.000 0.265 370 S C 0.338 174.915 174.600 -0.037 0.000 1.303 370 S CA 0.254 58.407 58.200 -0.077 0.000 1.000 370 S CB 0.630 63.787 63.200 -0.073 0.000 0.935 370 S HN 0.626 nan 8.310 nan 0.000 0.551 371 D N 1.477 121.873 120.400 -0.007 0.000 2.149 371 D HA -0.056 4.551 4.640 -0.055 0.000 0.198 371 D C 2.140 178.458 176.300 0.031 0.000 0.990 371 D CA 1.852 55.866 54.000 0.024 0.000 0.839 371 D CB -0.378 40.437 40.800 0.024 0.000 0.948 371 D HN 0.696 nan 8.370 nan 0.000 0.460 372 A N 0.665 123.492 122.820 0.013 0.000 1.898 372 A HA -0.198 4.089 4.320 -0.055 0.000 0.216 372 A C 1.982 179.585 177.584 0.031 0.000 1.181 372 A CA 1.290 53.338 52.037 0.020 0.000 0.620 372 A CB -0.448 18.555 19.000 0.005 0.000 0.819 372 A HN 0.160 nan 8.150 nan 0.000 0.442 373 E N -0.506 119.700 120.200 0.009 0.000 2.153 373 E HA -0.117 4.200 4.350 -0.055 0.000 0.194 373 E C 1.729 178.407 176.600 0.131 0.000 0.988 373 E CA 1.054 57.478 56.400 0.039 0.000 0.811 373 E CB -0.217 29.423 29.700 -0.101 0.000 0.746 373 E HN 0.698 nan 8.360 nan 0.000 0.466 374 I N 1.201 121.832 120.570 0.102 0.000 2.617 374 I HA -0.180 3.956 4.170 -0.055 0.000 0.256 374 I C 1.621 177.824 176.117 0.142 0.000 1.167 374 I CA 0.637 62.032 61.300 0.159 0.000 1.469 374 I CB 0.037 38.139 38.000 0.170 0.000 1.098 374 I HN -0.012 nan 8.210 nan 0.000 0.436 375 D N 0.257 120.722 120.400 0.108 0.000 2.183 375 D HA -0.101 4.506 4.640 -0.055 0.000 0.203 375 D C 2.156 178.509 176.300 0.090 0.000 0.969 375 D CA 1.320 55.379 54.000 0.098 0.000 0.842 375 D CB -0.032 40.812 40.800 0.073 0.000 0.957 375 D HN 0.243 nan 8.370 nan 0.000 0.484 376 T N 1.346 115.949 114.554 0.081 0.000 2.857 376 T HA -0.094 4.223 4.350 -0.055 0.000 0.266 376 T C 1.939 176.682 174.700 0.072 0.000 1.048 376 T CA 0.309 62.448 62.100 0.066 0.000 1.139 376 T CB -0.131 68.772 68.868 0.058 0.000 0.874 376 T HN 0.028 nan 8.240 nan 0.000 0.455 377 L N 1.064 122.340 121.223 0.088 0.000 2.027 377 L HA 0.116 4.422 4.340 -0.055 0.000 0.206 377 L C 2.213 179.168 176.870 0.142 0.000 1.074 377 L CA 1.768 56.652 54.840 0.074 0.000 0.745 377 L CB -0.573 41.459 42.059 -0.045 0.000 0.898 377 L HN 0.213 nan 8.230 nan 0.000 0.433 378 M N -1.183 118.498 119.600 0.134 0.000 2.549 378 M HA -0.072 4.375 4.480 -0.055 0.000 0.260 378 M C 1.934 178.330 176.300 0.161 0.000 1.076 378 M CA 1.152 56.568 55.300 0.193 0.000 1.090 378 M CB -0.356 32.380 32.600 0.226 0.000 1.418 378 M HN 0.468 nan 8.290 nan 0.000 0.486 379 A N -0.234 122.652 122.820 0.111 0.000 2.044 379 A HA 0.309 4.595 4.320 -0.055 0.000 0.213 379 A C 2.265 179.870 177.584 0.035 0.000 1.169 379 A CA 1.005 53.087 52.037 0.074 0.000 0.724 379 A CB -0.357 18.676 19.000 0.056 0.000 0.840 379 A HN 0.409 nan 8.150 nan 0.000 0.463 380 A N -1.455 121.367 122.820 0.004 0.000 1.970 380 A HA 0.169 4.456 4.320 -0.055 0.000 0.216 380 A C 0.532 177.918 177.584 -0.330 0.000 1.170 380 A CA 0.682 52.626 52.037 -0.156 0.000 0.645 380 A CB -0.334 18.554 19.000 -0.188 0.000 0.816 380 A HN 0.457 nan 8.150 nan 0.000 0.447 381 Y N 0.965 121.309 120.300 0.074 0.000 2.919 381 Y HA 0.311 4.829 4.550 -0.054 0.000 0.341 381 Y C -2.383 173.590 175.900 0.122 0.000 1.045 381 Y CA -3.115 55.050 58.100 0.108 0.000 1.218 381 Y CB 0.646 39.163 38.460 0.095 0.000 1.137 381 Y HN 0.210 nan 8.280 nan 0.000 0.577 382 P HA -0.063 nan 4.420 nan 0.000 0.272 382 P C 0.645 178.048 177.300 0.172 0.000 1.230 382 P CA -0.080 63.115 63.100 0.158 0.000 0.788 382 P CB 1.354 33.118 31.700 0.108 0.000 0.949 383 Q N 1.056 120.945 119.800 0.148 0.000 2.170 383 Q HA -0.178 4.129 4.340 -0.055 0.000 0.203 383 Q C 0.109 176.180 176.000 0.118 0.000 0.976 383 Q CA 1.237 57.120 55.803 0.133 0.000 0.858 383 Q CB -0.930 27.875 28.738 0.112 0.000 0.907 383 Q HN 0.481 nan 8.270 nan 0.000 0.433 384 D N 1.291 121.756 120.400 0.109 0.000 3.167 384 D HA -0.174 4.433 4.640 -0.055 0.000 0.232 384 D C 1.547 177.913 176.300 0.110 0.000 1.231 384 D CA 0.297 54.357 54.000 0.101 0.000 0.845 384 D CB -0.279 40.578 40.800 0.096 0.000 1.157 384 D HN 0.454 nan 8.370 nan 0.000 0.576 385 I N 1.555 122.186 120.570 0.103 0.000 2.423 385 I HA -0.260 3.876 4.170 -0.055 0.000 0.254 385 I C 1.755 177.941 176.117 0.115 0.000 1.151 385 I CA 1.604 62.969 61.300 0.108 0.000 1.421 385 I CB -0.835 37.229 38.000 0.107 0.000 1.079 385 I HN 0.396 nan 8.210 nan 0.000 0.431 386 T N -1.875 112.750 114.554 0.117 0.000 3.035 386 T HA -0.030 4.287 4.350 -0.055 0.000 0.268 386 T C 1.777 176.562 174.700 0.142 0.000 1.109 386 T CA 0.636 62.810 62.100 0.124 0.000 1.119 386 T CB -0.192 68.742 68.868 0.110 0.000 0.900 386 T HN 0.444 nan 8.240 nan 0.000 0.503 387 Q N 0.967 120.857 119.800 0.150 0.000 2.398 387 Q HA 0.294 4.601 4.340 -0.055 0.000 0.204 387 Q C 1.468 177.627 176.000 0.265 0.000 0.932 387 Q CA 0.536 56.457 55.803 0.196 0.000 0.916 387 Q CB -0.195 28.643 28.738 0.167 0.000 1.024 387 Q HN 0.686 nan 8.270 nan 0.000 0.504 388 G N 0.473 109.367 108.800 0.156 0.000 2.535 388 G HA2 0.259 4.186 3.960 -0.055 0.000 0.282 388 G HA3 0.259 4.186 3.960 -0.055 0.000 0.282 388 G C -0.736 173.978 174.900 -0.310 0.000 1.350 388 G CA -0.312 44.804 45.100 0.027 0.000 1.039 388 G HN 0.120 nan 8.290 nan 0.000 0.509 389 S N -0.208 115.108 115.700 -0.641 0.000 2.475 389 S HA 0.577 5.014 4.470 -0.055 0.000 0.298 389 S C -2.645 171.695 174.600 -0.434 0.000 1.119 389 S CA -1.424 56.212 58.200 -0.939 0.000 1.085 389 S CB 1.496 64.021 63.200 -1.125 0.000 1.028 389 S HN 0.212 nan 8.310 nan 0.000 0.489 390 P HA 0.054 nan 4.420 nan 0.000 0.258 390 P C -0.782 176.433 177.300 -0.141 0.000 1.187 390 P CA 0.211 63.231 63.100 -0.133 0.000 0.767 390 P CB -0.203 31.528 31.700 0.051 0.000 0.770 391 F N 2.643 122.629 119.950 0.060 0.000 2.553 391 F HA 0.005 4.501 4.527 -0.052 0.000 0.356 391 F C 1.563 177.380 175.800 0.028 0.000 1.142 391 F CA 0.792 58.818 58.000 0.044 0.000 1.322 391 F CB -0.197 38.814 39.000 0.018 0.000 1.126 391 F HN 0.459 nan 8.300 nan 0.000 0.599 392 D N 0.014 120.559 120.400 0.241 0.000 2.870 392 D HA -0.176 4.431 4.640 -0.055 0.000 0.228 392 D C 0.854 177.186 176.300 0.054 0.000 1.147 392 D CA 1.256 55.328 54.000 0.121 0.000 0.757 392 D CB -1.491 39.361 40.800 0.086 0.000 1.091 392 D HN 0.748 nan 8.370 nan 0.000 0.429 393 T N -3.512 111.080 114.554 0.063 0.000 3.129 393 T HA 0.471 4.788 4.350 -0.055 0.000 0.267 393 T C 1.374 176.114 174.700 0.067 0.000 1.018 393 T CA 0.672 62.775 62.100 0.006 0.000 0.903 393 T CB 1.068 69.968 68.868 0.053 0.000 1.067 393 T HN 0.577 nan 8.240 nan 0.000 0.549 394 G N 3.569 112.426 108.800 0.096 0.000 2.651 394 G HA2 -0.390 3.537 3.960 -0.055 0.000 0.315 394 G HA3 -0.390 3.537 3.960 -0.055 0.000 0.315 394 G C 0.850 175.876 174.900 0.209 0.000 1.258 394 G CA 0.694 45.881 45.100 0.145 0.000 1.002 394 G HN 1.176 nan 8.290 nan 0.000 0.551 395 I N -1.483 119.253 120.570 0.277 0.000 3.735 395 I HA 0.504 4.641 4.170 -0.055 0.000 0.310 395 I C 0.600 176.866 176.117 0.249 0.000 1.270 395 I CA -0.334 61.098 61.300 0.220 0.000 1.207 395 I CB -0.290 37.795 38.000 0.143 0.000 1.013 395 I HN 0.077 nan 8.210 nan 0.000 0.452 396 F N 2.525 122.510 119.950 0.058 0.000 2.380 396 F HA 0.306 4.798 4.527 -0.058 0.000 0.325 396 F C 1.262 177.109 175.800 0.078 0.000 1.136 396 F CA -0.211 57.824 58.000 0.059 0.000 1.171 396 F CB 0.051 39.084 39.000 0.056 0.000 1.230 396 F HN 0.216 nan 8.300 nan 0.000 0.554 397 N N -1.215 117.628 118.700 0.239 0.000 2.829 397 N HA -0.183 4.523 4.740 -0.055 0.000 0.250 397 N C -0.507 175.128 175.510 0.208 0.000 1.090 397 N CA 0.419 53.594 53.050 0.209 0.000 0.781 397 N CB -1.183 37.468 38.487 0.274 0.000 1.124 397 N HN 0.605 nan 8.380 nan 0.000 0.559 398 A N 0.415 123.313 122.820 0.130 0.000 3.056 398 A HA 0.379 4.666 4.320 -0.055 0.000 0.274 398 A C 1.363 178.980 177.584 0.054 0.000 1.661 398 A CA -0.356 51.754 52.037 0.123 0.000 1.363 398 A CB -0.563 18.488 19.000 0.084 0.000 1.139 398 A HN 0.406 nan 8.150 nan 0.000 0.598 399 I N 0.556 121.135 120.570 0.015 0.000 2.208 399 I HA -0.138 3.998 4.170 -0.055 0.000 0.245 399 I C 1.553 177.650 176.117 -0.034 0.000 1.097 399 I CA 1.765 63.005 61.300 -0.099 0.000 1.363 399 I CB -0.226 37.575 38.000 -0.331 0.000 1.051 399 I HN 0.668 nan 8.210 nan 0.000 0.413 400 T N -4.285 110.296 114.554 0.046 0.000 2.841 400 T HA 0.354 4.670 4.350 -0.055 0.000 0.296 400 T C -2.418 172.342 174.700 0.099 0.000 1.166 400 T CA -1.470 60.663 62.100 0.057 0.000 1.007 400 T CB 1.700 70.600 68.868 0.053 0.000 1.253 400 T HN -0.309 nan 8.240 nan 0.000 0.511 401 P HA 0.074 nan 4.420 nan 0.000 0.230 401 P C 1.018 178.375 177.300 0.094 0.000 1.158 401 P CA 0.659 63.807 63.100 0.079 0.000 0.769 401 P CB 0.175 31.910 31.700 0.058 0.000 0.807 402 Q N -2.951 116.908 119.800 0.098 0.000 2.316 402 Q HA 0.141 4.448 4.340 -0.055 0.000 0.235 402 Q C 1.563 177.624 176.000 0.101 0.000 0.863 402 Q CA -0.006 55.850 55.803 0.088 0.000 0.939 402 Q CB -0.692 28.068 28.738 0.036 0.000 1.108 402 Q HN 0.264 nan 8.270 nan 0.000 0.522 403 F N 3.076 123.032 119.950 0.011 0.000 2.091 403 F HA -0.238 4.258 4.527 -0.052 0.000 0.299 403 F C 1.741 177.558 175.800 0.029 0.000 1.103 403 F CA 1.806 59.812 58.000 0.010 0.000 1.228 403 F CB 0.138 39.138 39.000 -0.000 0.000 0.984 403 F HN -0.083 nan 8.300 nan 0.000 0.477 404 K N -0.268 119.963 120.400 -0.282 0.000 2.155 404 K HA -0.141 4.146 4.320 -0.055 0.000 0.203 404 K C 2.354 178.826 176.600 -0.212 0.000 1.052 404 K CA 1.101 57.160 56.287 -0.380 0.000 0.948 404 K CB -0.262 32.179 32.500 -0.099 0.000 0.728 404 K HN 0.286 nan 8.250 nan 0.000 0.448 405 R N 1.361 121.836 120.500 -0.041 0.000 2.062 405 R HA -0.034 4.273 4.340 -0.055 0.000 0.229 405 R C 2.143 178.502 176.300 0.098 0.000 1.128 405 R CA 1.123 57.280 56.100 0.095 0.000 0.960 405 R CB -0.147 30.256 30.300 0.172 0.000 0.855 405 R HN 0.115 nan 8.270 nan 0.000 0.432 406 I N 0.656 121.265 120.570 0.065 0.000 2.315 406 I HA -0.224 3.912 4.170 -0.055 0.000 0.248 406 I C 2.227 178.369 176.117 0.043 0.000 1.117 406 I CA 1.022 62.405 61.300 0.137 0.000 1.404 406 I CB -0.116 37.919 38.000 0.058 0.000 1.071 406 I HN 0.166 nan 8.210 nan 0.000 0.419 407 S N 0.802 116.405 115.700 -0.162 0.000 2.356 407 S HA -0.165 4.272 4.470 -0.055 0.000 0.223 407 S C 2.307 176.854 174.600 -0.088 0.000 1.032 407 S CA 1.376 59.459 58.200 -0.195 0.000 1.005 407 S CB -0.375 62.495 63.200 -0.550 0.000 0.867 407 S HN 0.542 nan 8.310 nan 0.000 0.449 408 A N 1.150 123.904 122.820 -0.110 0.000 1.908 408 A HA -0.073 4.213 4.320 -0.055 0.000 0.218 408 A C 2.354 179.899 177.584 -0.066 0.000 1.181 408 A CA 1.663 53.735 52.037 0.059 0.000 0.627 408 A CB -0.968 18.193 19.000 0.267 0.000 0.818 408 A HN 0.342 nan 8.150 nan 0.000 0.445 409 V N 0.242 119.987 119.914 -0.282 0.000 2.295 409 V HA -0.255 3.832 4.120 -0.055 0.000 0.246 409 V C 2.592 178.571 176.094 -0.192 0.000 1.049 409 V CA 1.953 63.929 62.300 -0.540 0.000 1.024 409 V CB -0.801 30.789 31.823 -0.389 0.000 0.648 409 V HN 0.569 nan 8.190 nan 0.000 0.447 410 L N 0.355 121.584 121.223 0.010 0.000 2.017 410 L HA -0.112 4.194 4.340 -0.055 0.000 0.208 410 L C 2.701 179.627 176.870 0.093 0.000 1.073 410 L CA 1.956 56.838 54.840 0.070 0.000 0.745 410 L CB -1.385 40.766 42.059 0.153 0.000 0.894 410 L HN 0.487 nan 8.230 nan 0.000 0.432 411 G N -0.402 108.513 108.800 0.192 0.000 2.422 411 G HA2 -0.256 3.671 3.960 -0.055 0.000 0.218 411 G HA3 -0.256 3.671 3.960 -0.055 0.000 0.218 411 G C 1.113 176.181 174.900 0.280 0.000 1.146 411 G CA 0.963 46.272 45.100 0.348 0.000 0.769 411 G HN 0.306 nan 8.290 nan 0.000 0.547 412 D N -0.217 120.252 120.400 0.115 0.000 2.103 412 D HA -0.040 4.566 4.640 -0.055 0.000 0.199 412 D C 2.359 178.681 176.300 0.037 0.000 0.978 412 D CA 0.370 54.384 54.000 0.022 0.000 0.829 412 D CB -0.310 40.463 40.800 -0.045 0.000 0.981 412 D HN 0.236 nan 8.370 nan 0.000 0.464 413 L N 0.704 121.894 121.223 -0.055 0.000 2.027 413 L HA 0.010 4.317 4.340 -0.055 0.000 0.206 413 L C 1.971 178.780 176.870 -0.102 0.000 1.074 413 L CA 1.829 56.610 54.840 -0.100 0.000 0.745 413 L CB -0.706 41.228 42.059 -0.208 0.000 0.898 413 L HN -0.022 nan 8.230 nan 0.000 0.433 414 A N -1.999 120.679 122.820 -0.236 0.000 1.970 414 A HA 0.017 4.304 4.320 -0.055 0.000 0.216 414 A C 1.601 178.731 177.584 -0.756 0.000 1.170 414 A CA 1.767 53.441 52.037 -0.605 0.000 0.645 414 A CB -0.460 17.922 19.000 -1.030 0.000 0.816 414 A HN 0.507 nan 8.150 nan 0.000 0.447 415 F N -1.902 118.065 119.950 0.029 0.000 2.268 415 F HA 0.303 4.798 4.527 -0.054 0.000 0.262 415 F C 1.865 177.721 175.800 0.093 0.000 0.910 415 F CA -0.102 57.931 58.000 0.056 0.000 1.142 415 F CB -0.377 38.670 39.000 0.079 0.000 1.229 415 F HN -0.041 nan 8.300 nan 0.000 0.781 416 I N 0.546 121.315 120.570 0.332 0.000 2.142 416 I HA -0.268 3.869 4.170 -0.055 0.000 0.240 416 I C 2.337 178.623 176.117 0.282 0.000 1.078 416 I CA 1.574 63.022 61.300 0.246 0.000 1.343 416 I CB -0.485 37.639 38.000 0.207 0.000 1.046 416 I HN 0.227 nan 8.210 nan 0.000 0.405 417 H N 0.368 119.600 119.070 0.270 0.000 2.512 417 H HA 0.188 4.712 4.556 -0.054 0.000 0.279 417 H C 2.257 177.804 175.328 0.365 0.000 0.999 417 H CA 0.839 57.089 56.048 0.336 0.000 1.283 417 H CB -0.246 29.713 29.762 0.329 0.000 1.421 417 H HN 0.308 nan 8.280 nan 0.000 0.554 418 A N 1.152 124.197 122.820 0.376 0.000 1.902 418 A HA -0.194 4.093 4.320 -0.055 0.000 0.217 418 A C 2.496 180.266 177.584 0.310 0.000 1.181 418 A CA 1.645 53.870 52.037 0.313 0.000 0.623 418 A CB -0.427 18.659 19.000 0.144 0.000 0.818 418 A HN 0.349 nan 8.150 nan 0.000 0.443 419 R N -0.493 120.159 120.500 0.254 0.000 2.073 419 R HA -0.136 4.171 4.340 -0.055 0.000 0.234 419 R C 2.431 178.882 176.300 0.252 0.000 1.134 419 R CA 1.668 57.885 56.100 0.196 0.000 0.952 419 R CB -0.345 30.024 30.300 0.115 0.000 0.850 419 R HN 0.520 nan 8.270 nan 0.000 0.433 420 R N -0.676 119.997 120.500 0.288 0.000 2.096 420 R HA -0.209 4.098 4.340 -0.055 0.000 0.235 420 R C 2.154 178.658 176.300 0.340 0.000 1.127 420 R CA 1.759 57.992 56.100 0.223 0.000 0.968 420 R CB -0.473 29.908 30.300 0.134 0.000 0.861 420 R HN 0.347 nan 8.270 nan 0.000 0.440 421 Y N 0.240 120.825 120.300 0.475 0.000 2.128 421 Y HA -0.294 4.223 4.550 -0.055 0.000 0.284 421 Y C 1.910 178.073 175.900 0.438 0.000 1.154 421 Y CA 2.129 60.551 58.100 0.536 0.000 1.149 421 Y CB -0.560 38.184 38.460 0.473 0.000 0.976 421 Y HN 0.136 nan 8.280 nan 0.000 0.505 422 F N 0.217 120.374 119.950 0.346 0.000 2.126 422 F HA -0.257 4.238 4.527 -0.054 0.000 0.299 422 F C 1.852 177.710 175.800 0.096 0.000 1.096 422 F CA 1.828 59.932 58.000 0.174 0.000 1.255 422 F CB -0.580 38.429 39.000 0.015 0.000 0.997 422 F HN 0.045 nan 8.300 nan 0.000 0.479 423 L N 0.174 121.390 121.223 -0.012 0.000 2.141 423 L HA -0.218 4.088 4.340 -0.055 0.000 0.209 423 L C 1.924 178.731 176.870 -0.105 0.000 1.094 423 L CA 1.035 55.773 54.840 -0.170 0.000 0.763 423 L CB -0.768 41.059 42.059 -0.387 0.000 0.908 423 L HN 0.166 nan 8.230 nan 0.000 0.437 424 N N -0.896 117.749 118.700 -0.091 0.000 2.457 424 N HA -0.103 4.604 4.740 -0.055 0.000 0.180 424 N C 1.406 176.635 175.510 -0.469 0.000 1.050 424 N CA 0.975 53.883 53.050 -0.237 0.000 0.906 424 N CB 0.005 38.313 38.487 -0.299 0.000 0.968 424 N HN 0.488 nan 8.380 nan 0.000 0.445 425 H N -2.111 116.836 119.070 -0.206 0.000 2.855 425 H HA 0.219 4.742 4.556 -0.056 0.000 0.259 425 H C -0.375 174.892 175.328 -0.101 0.000 0.972 425 H CA -0.487 55.473 56.048 -0.147 0.000 1.213 425 H CB 0.273 29.945 29.762 -0.149 0.000 1.451 425 H HN 0.020 nan 8.280 nan 0.000 0.484 426 F N 2.673 122.362 119.950 -0.434 0.000 2.472 426 F HA 0.147 4.641 4.527 -0.054 0.000 0.364 426 F C 0.419 175.997 175.800 -0.371 0.000 1.090 426 F CA -0.142 57.443 58.000 -0.692 0.000 1.188 426 F CB 0.817 38.950 39.000 -1.445 0.000 1.105 426 F HN 0.044 nan 8.300 nan 0.000 0.536 427 Q N 4.535 123.889 119.800 -0.742 0.000 2.112 427 Q HA 0.196 4.503 4.340 -0.055 0.000 0.222 427 Q C 1.538 177.150 176.000 -0.648 0.000 0.798 427 Q CA 0.433 55.940 55.803 -0.493 0.000 1.060 427 Q CB 1.112 29.759 28.738 -0.151 0.000 1.184 427 Q HN 0.972 nan 8.270 nan 0.000 0.475 428 G N 0.308 108.189 108.800 -1.532 0.000 2.650 428 G HA2 0.275 4.202 3.960 -0.055 0.000 0.214 428 G HA3 0.275 4.202 3.960 -0.055 0.000 0.214 428 G C 0.586 175.267 174.900 -0.364 0.000 1.136 428 G CA 0.690 45.293 45.100 -0.828 0.000 0.789 428 G HN 0.376 nan 8.290 nan 0.000 0.536 429 G N -1.762 106.839 108.800 -0.331 0.000 2.441 429 G HA2 0.413 4.340 3.960 -0.055 0.000 0.294 429 G HA3 0.413 4.340 3.960 -0.055 0.000 0.294 429 G C -0.890 174.066 174.900 0.092 0.000 1.393 429 G CA -0.496 44.631 45.100 0.046 0.000 0.796 429 G HN 0.077 nan 8.290 nan 0.000 0.494 430 T N 1.025 115.640 114.554 0.101 0.000 2.940 430 T HA 0.394 4.711 4.350 -0.055 0.000 0.309 430 T C 0.116 174.826 174.700 0.017 0.000 1.056 430 T CA 0.481 62.587 62.100 0.012 0.000 1.137 430 T CB 0.520 69.397 68.868 0.015 0.000 0.976 430 T HN 0.450 nan 8.240 nan 0.000 0.547 431 K N 1.686 121.996 120.400 -0.149 0.000 2.259 431 K HA 0.601 4.888 4.320 -0.055 0.000 0.252 431 K C -1.413 174.953 176.600 -0.390 0.000 0.936 431 K CA -0.551 55.667 56.287 -0.115 0.000 0.810 431 K CB 1.574 34.085 32.500 0.018 0.000 1.143 431 K HN 0.508 nan 8.250 nan 0.000 0.427 432 Y N -0.360 119.883 120.300 -0.094 0.000 2.477 432 Y HA 0.562 5.078 4.550 -0.056 0.000 0.347 432 Y C -0.175 175.792 175.900 0.112 0.000 0.981 432 Y CA -0.709 57.311 58.100 -0.133 0.000 1.033 432 Y CB 2.711 40.679 38.460 -0.820 0.000 1.245 432 Y HN 0.500 nan 8.280 nan 0.000 0.455 433 S N 3.098 119.177 115.700 0.631 0.000 2.549 433 S HA 0.839 5.276 4.470 -0.055 0.000 0.280 433 S C -1.600 173.401 174.600 0.669 0.000 1.109 433 S CA -0.585 57.900 58.200 0.475 0.000 0.905 433 S CB 0.657 63.916 63.200 0.098 0.000 1.081 433 S HN 0.509 nan 8.310 nan 0.000 0.477 434 F N 2.245 122.423 119.950 0.380 0.000 2.613 434 F HA 0.924 5.416 4.527 -0.057 0.000 0.314 434 F C -1.679 174.204 175.800 0.139 0.000 1.075 434 F CA -1.295 56.801 58.000 0.160 0.000 0.945 434 F CB 1.245 40.290 39.000 0.075 0.000 1.310 434 F HN 0.461 nan 8.300 nan 0.000 0.467 435 L N 2.338 123.717 121.223 0.259 0.000 2.482 435 L HA 0.600 4.906 4.340 -0.055 0.000 0.269 435 L C -0.969 176.004 176.870 0.172 0.000 0.967 435 L CA -0.220 54.721 54.840 0.168 0.000 0.851 435 L CB 1.744 43.855 42.059 0.087 0.000 1.242 435 L HN 0.902 nan 8.230 nan 0.000 0.404 436 S N 4.006 119.860 115.700 0.257 0.000 2.508 436 S HA 0.580 5.017 4.470 -0.055 0.000 0.284 436 S C 0.119 174.784 174.600 0.109 0.000 1.192 436 S CA -0.435 57.870 58.200 0.175 0.000 1.070 436 S CB 0.619 63.990 63.200 0.286 0.000 1.004 436 S HN 0.718 nan 8.310 nan 0.000 0.493 437 K N 3.603 124.044 120.400 0.068 0.000 2.706 437 K HA 0.135 4.422 4.320 -0.055 0.000 0.203 437 K C 1.169 177.797 176.600 0.046 0.000 1.102 437 K CA -0.214 56.116 56.287 0.072 0.000 1.058 437 K CB 0.421 32.972 32.500 0.085 0.000 0.779 437 K HN 0.700 nan 8.250 nan 0.000 0.483 438 Q N 0.979 120.788 119.800 0.015 0.000 2.181 438 Q HA -0.083 4.224 4.340 -0.055 0.000 0.205 438 Q C 0.846 176.824 176.000 -0.037 0.000 0.980 438 Q CA 1.305 57.072 55.803 -0.060 0.000 0.862 438 Q CB 0.131 28.778 28.738 -0.152 0.000 0.905 438 Q HN 0.377 nan 8.270 nan 0.000 0.429 439 L N 0.902 122.143 121.223 0.030 0.000 2.928 439 L HA 0.297 4.604 4.340 -0.055 0.000 0.246 439 L C -0.047 176.874 176.870 0.084 0.000 1.239 439 L CA -0.669 54.214 54.840 0.071 0.000 1.035 439 L CB 0.765 42.901 42.059 0.128 0.000 1.360 439 L HN -0.083 nan 8.230 nan 0.000 0.529 440 S N 0.882 116.617 115.700 0.058 0.000 2.552 440 S HA 0.284 4.721 4.470 -0.055 0.000 0.289 440 S C 1.318 175.944 174.600 0.042 0.000 1.304 440 S CA 0.873 59.106 58.200 0.055 0.000 1.063 440 S CB 0.938 64.158 63.200 0.034 0.000 0.848 440 S HN 0.730 nan 8.310 nan 0.000 0.499 441 G N 1.356 110.182 108.800 0.042 0.000 2.232 441 G HA2 -0.227 3.700 3.960 -0.055 0.000 0.226 441 G HA3 -0.227 3.700 3.960 -0.055 0.000 0.226 441 G C -0.033 174.911 174.900 0.074 0.000 0.996 441 G CA -0.108 45.010 45.100 0.029 0.000 0.626 441 G HN 0.686 nan 8.290 nan 0.000 0.509 442 L N 3.576 124.865 121.223 0.110 0.000 2.530 442 L HA 0.517 4.824 4.340 -0.055 0.000 0.273 442 L C -1.701 175.252 176.870 0.138 0.000 1.141 442 L CA -1.539 53.385 54.840 0.140 0.000 0.905 442 L CB 0.087 42.269 42.059 0.205 0.000 1.202 442 L HN -0.016 nan 8.230 nan 0.000 0.473 443 P HA 0.102 nan 4.420 nan 0.000 0.264 443 P C 0.815 178.179 177.300 0.107 0.000 1.183 443 P CA 0.302 63.477 63.100 0.125 0.000 0.763 443 P CB 0.378 32.139 31.700 0.101 0.000 0.807 444 I N -1.017 119.632 120.570 0.132 0.000 4.205 444 I HA -0.425 3.712 4.170 -0.055 0.000 0.094 444 I C 1.454 177.692 176.117 0.202 0.000 0.521 444 I CA 1.650 63.032 61.300 0.137 0.000 1.179 444 I CB -1.130 36.869 38.000 -0.001 0.000 1.046 444 I HN 0.330 nan 8.210 nan 0.000 0.179 445 M N 0.174 119.864 119.600 0.149 0.000 2.447 445 M HA 0.298 4.745 4.480 -0.055 0.000 0.266 445 M C 1.378 177.834 176.300 0.260 0.000 1.120 445 M CA 1.930 57.339 55.300 0.182 0.000 1.166 445 M CB 0.095 32.742 32.600 0.079 0.000 1.349 445 M HN 0.594 nan 8.290 nan 0.000 0.463 446 G N -0.557 108.385 108.800 0.238 0.000 2.569 446 G HA2 -0.264 3.662 3.960 -0.055 0.000 0.259 446 G HA3 -0.264 3.662 3.960 -0.055 0.000 0.259 446 G C -0.137 174.923 174.900 0.266 0.000 1.263 446 G CA 0.003 45.229 45.100 0.209 0.000 0.928 446 G HN 0.302 nan 8.290 nan 0.000 0.572 447 T N 2.405 117.070 114.554 0.186 0.000 3.185 447 T HA 0.468 4.785 4.350 -0.055 0.000 0.287 447 T C 0.505 175.278 174.700 0.122 0.000 1.051 447 T CA 0.722 62.889 62.100 0.112 0.000 1.051 447 T CB -0.958 67.971 68.868 0.100 0.000 1.034 447 T HN 0.770 nan 8.240 nan 0.000 0.685 448 F N 0.593 120.618 119.950 0.125 0.000 2.440 448 F HA 0.460 4.970 4.527 -0.027 0.000 0.323 448 F C 0.748 176.611 175.800 0.105 0.000 1.192 448 F CA -1.520 56.544 58.000 0.106 0.000 1.252 448 F CB 0.163 39.208 39.000 0.076 0.000 1.214 448 F HN 0.354 nan 8.300 nan 0.000 0.578 449 H N 1.859 121.070 119.070 0.236 0.000 3.070 449 H HA 0.344 4.865 4.556 -0.059 0.000 0.313 449 H C 0.695 176.110 175.328 0.145 0.000 0.997 449 H CA 0.551 56.644 56.048 0.076 0.000 1.438 449 H CB 0.278 30.061 29.762 0.035 0.000 1.455 449 H HN 1.086 nan 8.280 nan 0.000 0.575 450 A N 3.774 126.382 122.820 -0.353 0.000 3.201 450 A HA -0.327 3.960 4.320 -0.055 0.000 0.260 450 A C 2.098 179.582 177.584 -0.167 0.000 1.222 450 A CA 1.220 53.122 52.037 -0.224 0.000 1.124 450 A CB -2.575 16.361 19.000 -0.107 0.000 1.155 450 A HN 0.965 nan 8.150 nan 0.000 0.924 451 N N 0.805 119.259 118.700 -0.411 0.000 2.309 451 N HA -0.210 4.497 4.740 -0.055 0.000 0.182 451 N C 1.061 176.397 175.510 -0.290 0.000 1.018 451 N CA 1.472 54.178 53.050 -0.574 0.000 0.876 451 N CB -0.569 37.341 38.487 -0.960 0.000 0.972 451 N HN 0.781 nan 8.380 nan 0.000 0.434 452 D N 1.238 121.519 120.400 -0.199 0.000 2.309 452 D HA -0.134 4.473 4.640 -0.055 0.000 0.212 452 D C 1.859 177.998 176.300 -0.268 0.000 0.968 452 D CA 0.304 54.117 54.000 -0.312 0.000 0.882 452 D CB -0.161 40.185 40.800 -0.757 0.000 0.918 452 D HN 0.257 nan 8.370 nan 0.000 0.503 453 I N 1.004 121.490 120.570 -0.141 0.000 2.315 453 I HA -0.171 3.965 4.170 -0.055 0.000 0.248 453 I C 2.616 178.733 176.117 -0.001 0.000 1.117 453 I CA 0.381 61.690 61.300 0.015 0.000 1.404 453 I CB -0.801 37.319 38.000 0.200 0.000 1.071 453 I HN -0.033 nan 8.210 nan 0.000 0.419 454 V N 0.086 119.860 119.914 -0.233 0.000 2.255 454 V HA -0.269 3.818 4.120 -0.055 0.000 0.247 454 V C 2.150 178.005 176.094 -0.398 0.000 1.051 454 V CA 1.973 64.015 62.300 -0.430 0.000 1.018 454 V CB -0.902 30.329 31.823 -0.987 0.000 0.641 454 V HN 0.448 nan 8.190 nan 0.000 0.445 455 W N -0.463 120.909 121.300 0.120 0.000 2.825 455 W HA 0.006 4.637 4.660 -0.048 0.000 0.243 455 W C 2.411 179.031 176.519 0.168 0.000 1.293 455 W CA 0.576 58.013 57.345 0.154 0.000 1.403 455 W CB -0.010 29.591 29.460 0.235 0.000 1.134 455 W HN 0.254 nan 8.180 nan 0.000 0.666 456 Q N -0.197 119.744 119.800 0.235 0.000 2.396 456 Q HA -0.062 4.245 4.340 -0.055 0.000 0.220 456 Q C 0.862 176.888 176.000 0.044 0.000 0.900 456 Q CA 1.013 56.915 55.803 0.165 0.000 0.925 456 Q CB 0.381 29.190 28.738 0.118 0.000 1.065 456 Q HN 0.123 nan 8.270 nan 0.000 0.535 457 D N -1.440 118.952 120.400 -0.014 0.000 2.473 457 D HA 0.056 4.663 4.640 -0.055 0.000 0.242 457 D C 0.546 176.621 176.300 -0.375 0.000 1.106 457 D CA 0.310 54.184 54.000 -0.211 0.000 0.854 457 D CB 0.338 40.941 40.800 -0.329 0.000 1.192 457 D HN 0.199 nan 8.370 nan 0.000 0.503 458 Y N 0.236 120.481 120.300 -0.092 0.000 2.594 458 Y HA 0.376 4.902 4.550 -0.040 0.000 0.283 458 Y C 0.995 176.860 175.900 -0.059 0.000 1.140 458 Y CA 0.220 58.258 58.100 -0.103 0.000 1.261 458 Y CB 1.037 39.397 38.460 -0.167 0.000 1.358 458 Y HN -0.268 nan 8.280 nan 0.000 0.513 459 L N -0.239 121.057 121.223 0.123 0.000 2.341 459 L HA 0.500 4.807 4.340 -0.055 0.000 0.254 459 L C -1.309 175.748 176.870 0.313 0.000 1.040 459 L CA -1.028 53.921 54.840 0.182 0.000 0.837 459 L CB 2.522 44.698 42.059 0.196 0.000 1.425 459 L HN -0.187 nan 8.230 nan 0.000 0.414 460 L N 0.415 121.810 121.223 0.286 0.000 2.309 460 L HA 0.845 5.151 4.340 -0.055 0.000 0.282 460 L C 0.176 177.178 176.870 0.219 0.000 1.036 460 L CA -0.058 54.919 54.840 0.229 0.000 0.806 460 L CB 1.657 43.776 42.059 0.100 0.000 1.220 460 L HN 0.754 nan 8.230 nan 0.000 0.429 461 G N -0.323 108.514 108.800 0.062 0.000 2.645 461 G HA2 0.310 4.237 3.960 -0.055 0.000 0.292 461 G HA3 0.310 4.237 3.960 -0.055 0.000 0.292 461 G C 0.398 175.103 174.900 -0.325 0.000 1.415 461 G CA 0.238 45.151 45.100 -0.312 0.000 0.785 461 G HN 0.565 nan 8.290 nan 0.000 0.483 462 S N -1.011 114.448 115.700 -0.401 0.000 2.387 462 S HA -0.094 4.343 4.470 -0.055 0.000 0.230 462 S C 2.400 176.770 174.600 -0.384 0.000 1.035 462 S CA 2.268 60.272 58.200 -0.326 0.000 1.014 462 S CB -0.734 62.292 63.200 -0.290 0.000 0.836 462 S HN 1.468 nan 8.310 nan 0.000 0.466 463 G N 1.033 109.542 108.800 -0.486 0.000 2.443 463 G HA2 -0.070 3.857 3.960 -0.055 0.000 0.219 463 G HA3 -0.070 3.857 3.960 -0.055 0.000 0.219 463 G C 1.488 175.943 174.900 -0.742 0.000 1.131 463 G CA 0.788 45.496 45.100 -0.654 0.000 0.775 463 G HN 0.595 nan 8.290 nan 0.000 0.547 464 S N 0.251 115.771 115.700 -0.300 0.000 2.420 464 S HA -0.176 4.260 4.470 -0.055 0.000 0.237 464 S C 2.523 176.962 174.600 -0.269 0.000 1.023 464 S CA 1.409 59.518 58.200 -0.150 0.000 0.991 464 S CB -0.314 62.892 63.200 0.010 0.000 0.792 464 S HN 0.587 nan 8.310 nan 0.000 0.488 465 V N -0.940 118.786 119.914 -0.315 0.000 3.141 465 V HA 0.042 4.129 4.120 -0.055 0.000 0.265 465 V C 1.502 177.385 176.094 -0.352 0.000 1.126 465 V CA 0.953 63.094 62.300 -0.266 0.000 1.141 465 V CB -0.639 31.060 31.823 -0.208 0.000 0.743 465 V HN 0.316 nan 8.190 nan 0.000 0.492 466 I N -0.463 119.746 120.570 -0.602 0.000 2.681 466 I HA 0.090 4.227 4.170 -0.055 0.000 0.247 466 I C 2.547 178.006 176.117 -1.097 0.000 1.091 466 I CA 1.101 61.956 61.300 -0.741 0.000 1.442 466 I CB -1.336 36.063 38.000 -1.001 0.000 1.219 466 I HN 0.280 nan 8.210 nan 0.000 0.451 467 Y N 1.708 121.460 120.300 -0.913 0.000 2.403 467 Y HA -0.122 4.395 4.550 -0.054 0.000 0.291 467 Y C 2.073 177.595 175.900 -0.630 0.000 1.143 467 Y CA 0.739 58.222 58.100 -1.028 0.000 1.257 467 Y CB -1.357 36.906 38.460 -0.327 0.000 0.984 467 Y HN 0.379 nan 8.280 nan 0.000 0.550 468 N N -1.074 117.456 118.700 -0.282 0.000 2.831 468 N HA 0.001 4.708 4.740 -0.055 0.000 0.233 468 N C 1.391 176.850 175.510 -0.084 0.000 1.031 468 N CA 0.207 53.201 53.050 -0.093 0.000 1.198 468 N CB -0.032 38.432 38.487 -0.038 0.000 1.595 468 N HN 0.070 nan 8.380 nan 0.000 0.588 469 N N 1.504 120.146 118.700 -0.097 0.000 2.011 469 N HA -0.241 4.466 4.740 -0.055 0.000 0.199 469 N C 1.783 177.295 175.510 0.004 0.000 1.047 469 N CA 1.650 54.672 53.050 -0.046 0.000 0.863 469 N CB -0.303 38.145 38.487 -0.064 0.000 1.056 469 N HN 0.212 nan 8.380 nan 0.000 0.427 470 A N 1.166 123.977 122.820 -0.014 0.000 1.972 470 A HA -0.116 4.171 4.320 -0.055 0.000 0.219 470 A C 1.836 179.600 177.584 0.299 0.000 1.169 470 A CA 1.200 53.319 52.037 0.136 0.000 0.635 470 A CB -0.580 18.572 19.000 0.252 0.000 0.810 470 A HN 0.208 nan 8.150 nan 0.000 0.446 471 F N -0.258 119.726 119.950 0.057 0.000 2.206 471 F HA 0.018 4.511 4.527 -0.057 0.000 0.298 471 F C 2.145 177.961 175.800 0.027 0.000 1.090 471 F CA -0.019 58.011 58.000 0.049 0.000 1.323 471 F CB -0.954 38.048 39.000 0.003 0.000 1.028 471 F HN 0.135 nan 8.300 nan 0.000 0.492 472 I N -0.024 120.657 120.570 0.185 0.000 2.179 472 I HA -0.279 3.857 4.170 -0.055 0.000 0.242 472 I C 2.613 178.776 176.117 0.077 0.000 1.088 472 I CA 1.295 62.646 61.300 0.086 0.000 1.357 472 I CB -0.693 37.339 38.000 0.053 0.000 1.051 472 I HN 0.026 nan 8.210 nan 0.000 0.409 473 A N 0.379 123.256 122.820 0.095 0.000 1.933 473 A HA -0.253 4.034 4.320 -0.055 0.000 0.218 473 A C 2.211 179.850 177.584 0.091 0.000 1.175 473 A CA 1.447 53.529 52.037 0.074 0.000 0.628 473 A CB -0.881 18.162 19.000 0.071 0.000 0.814 473 A HN 0.455 nan 8.150 nan 0.000 0.444 474 F N 0.866 120.796 119.950 -0.034 0.000 2.163 474 F HA 0.047 4.541 4.527 -0.055 0.000 0.297 474 F C 2.451 178.223 175.800 -0.047 0.000 1.094 474 F CA 0.961 58.916 58.000 -0.074 0.000 1.290 474 F CB -0.464 38.468 39.000 -0.114 0.000 1.017 474 F HN 0.223 nan 8.300 nan 0.000 0.483 475 A N -1.056 121.726 122.820 -0.064 0.000 2.015 475 A HA -0.084 4.203 4.320 -0.055 0.000 0.219 475 A C 2.125 179.629 177.584 -0.133 0.000 1.163 475 A CA 2.025 53.967 52.037 -0.159 0.000 0.646 475 A CB -1.143 17.807 19.000 -0.083 0.000 0.806 475 A HN 0.431 nan 8.150 nan 0.000 0.448 476 T N -0.519 113.989 114.554 -0.077 0.000 2.901 476 T HA -0.009 4.308 4.350 -0.055 0.000 0.252 476 T C 1.013 175.674 174.700 -0.065 0.000 1.035 476 T CA 1.261 63.331 62.100 -0.051 0.000 1.142 476 T CB -0.095 68.765 68.868 -0.013 0.000 0.869 476 T HN 0.479 nan 8.240 nan 0.000 0.442 477 D N 0.314 120.674 120.400 -0.067 0.000 2.433 477 D HA 0.291 4.898 4.640 -0.055 0.000 0.211 477 D C 0.774 177.025 176.300 -0.082 0.000 1.114 477 D CA 0.049 54.017 54.000 -0.052 0.000 0.837 477 D CB 0.720 41.515 40.800 -0.008 0.000 0.984 477 D HN 0.218 nan 8.370 nan 0.000 0.505 478 L N 0.907 122.002 121.223 -0.214 0.000 4.291 478 L HA -0.200 4.106 4.340 -0.055 0.000 0.413 478 L C -0.488 176.428 176.870 0.076 0.000 1.162 478 L CA 0.583 55.234 54.840 -0.315 0.000 0.961 478 L CB -1.238 40.710 42.059 -0.186 0.000 2.095 478 L HN 0.047 nan 8.230 nan 0.000 0.838 479 D N -0.577 119.899 120.400 0.128 0.000 2.613 479 D HA 0.282 4.889 4.640 -0.055 0.000 0.230 479 D C -1.762 174.543 176.300 0.009 0.000 1.365 479 D CA -1.323 52.735 54.000 0.096 0.000 0.976 479 D CB 1.934 42.781 40.800 0.078 0.000 1.415 479 D HN -0.206 nan 8.370 nan 0.000 0.589 480 P HA -0.061 nan 4.420 nan 0.000 0.226 480 P C 0.667 177.960 177.300 -0.012 0.000 1.153 480 P CA 0.429 63.438 63.100 -0.152 0.000 0.777 480 P CB 0.563 31.932 31.700 -0.551 0.000 0.794 481 N N -0.025 118.659 118.700 -0.026 0.000 2.459 481 N HA -0.057 4.650 4.740 -0.055 0.000 0.181 481 N C 1.594 177.135 175.510 0.052 0.000 1.046 481 N CA 1.500 54.585 53.050 0.058 0.000 0.904 481 N CB -0.734 37.802 38.487 0.082 0.000 0.964 481 N HN 0.330 nan 8.380 nan 0.000 0.444 482 T N -2.328 112.250 114.554 0.040 0.000 3.163 482 T HA 0.166 4.483 4.350 -0.055 0.000 0.260 482 T C 1.685 176.405 174.700 0.034 0.000 1.156 482 T CA 0.547 62.669 62.100 0.036 0.000 1.072 482 T CB -0.021 68.866 68.868 0.031 0.000 0.937 482 T HN 0.103 nan 8.240 nan 0.000 0.528 483 A N 1.110 123.954 122.820 0.040 0.000 2.167 483 A HA 0.547 4.834 4.320 -0.055 0.000 0.214 483 A C 1.800 179.398 177.584 0.023 0.000 1.151 483 A CA 0.365 52.421 52.037 0.032 0.000 0.735 483 A CB -1.108 17.915 19.000 0.038 0.000 0.802 483 A HN 1.454 nan 8.150 nan 0.000 0.467 484 G N -0.245 108.572 108.800 0.029 0.000 2.353 484 G HA2 -0.180 3.747 3.960 -0.055 0.000 0.294 484 G HA3 -0.180 3.747 3.960 -0.055 0.000 0.294 484 G C -0.161 174.747 174.900 0.014 0.000 1.077 484 G CA 0.239 45.352 45.100 0.022 0.000 1.098 484 G HN 0.481 nan 8.290 nan 0.000 0.511 485 L N -0.406 120.832 121.223 0.024 0.000 2.439 485 L HA 0.400 4.707 4.340 -0.055 0.000 0.261 485 L C 2.194 179.066 176.870 0.002 0.000 1.153 485 L CA -1.014 53.828 54.840 0.005 0.000 0.808 485 L CB 0.583 42.653 42.059 0.019 0.000 1.126 485 L HN 0.168 nan 8.230 nan 0.000 0.460 486 L N 1.361 122.573 121.223 -0.018 0.000 2.201 486 L HA -0.014 4.293 4.340 -0.055 0.000 0.212 486 L C 0.131 177.001 176.870 -0.001 0.000 1.105 486 L CA 0.645 55.477 54.840 -0.012 0.000 0.775 486 L CB -0.085 41.959 42.059 -0.026 0.000 0.913 486 L HN 0.353 nan 8.230 nan 0.000 0.440 487 V N -0.820 119.091 119.914 -0.004 0.000 2.604 487 V HA 0.216 4.303 4.120 -0.055 0.000 0.305 487 V C -0.370 175.748 176.094 0.040 0.000 1.043 487 V CA -1.037 61.268 62.300 0.010 0.000 0.888 487 V CB 1.812 33.625 31.823 -0.017 0.000 0.995 487 V HN 0.096 nan 8.190 nan 0.000 0.429 488 N N 2.575 121.319 118.700 0.074 0.000 2.513 488 N HA 0.106 4.813 4.740 -0.055 0.000 0.268 488 N C -0.817 174.821 175.510 0.214 0.000 1.180 488 N CA -0.335 52.797 53.050 0.136 0.000 0.948 488 N CB 0.542 39.105 38.487 0.126 0.000 1.083 488 N HN 0.727 nan 8.380 nan 0.000 0.455 489 W N 7.556 128.897 121.300 0.069 0.000 2.387 489 W HA 0.357 4.984 4.660 -0.056 0.000 0.310 489 W C -2.402 174.256 176.519 0.232 0.000 1.181 489 W CA -2.467 54.949 57.345 0.119 0.000 1.333 489 W CB 0.094 29.583 29.460 0.048 0.000 1.286 489 W HN 0.475 nan 8.180 nan 0.000 0.455 490 P HA 0.153 nan 4.420 nan 0.000 0.278 490 P C -0.527 177.004 177.300 0.385 0.000 1.238 490 P CA -0.079 63.261 63.100 0.400 0.000 0.794 490 P CB 1.464 33.312 31.700 0.247 0.000 0.955 491 K N 1.627 122.105 120.400 0.130 0.000 2.355 491 K HA 0.115 4.402 4.320 -0.055 0.000 0.270 491 K C -0.302 176.303 176.600 0.009 0.000 1.003 491 K CA 0.065 56.250 56.287 -0.170 0.000 0.957 491 K CB 0.137 32.516 32.500 -0.201 0.000 0.939 491 K HN 0.450 nan 8.250 nan 0.000 0.482 492 Y N 1.720 121.931 120.300 -0.147 0.000 2.331 492 Y HA 0.071 4.588 4.550 -0.055 0.000 0.338 492 Y C 0.983 176.836 175.900 -0.078 0.000 0.992 492 Y CA -0.229 57.844 58.100 -0.045 0.000 1.121 492 Y CB 1.087 39.556 38.460 0.015 0.000 1.184 492 Y HN 0.764 nan 8.280 nan 0.000 0.469 493 T N -0.260 114.275 114.554 -0.033 0.000 3.044 493 T HA 0.301 4.617 4.350 -0.055 0.000 0.237 493 T C 0.267 174.973 174.700 0.010 0.000 1.001 493 T CA 0.607 62.701 62.100 -0.011 0.000 1.160 493 T CB -0.268 68.551 68.868 -0.081 0.000 0.889 493 T HN 0.584 nan 8.240 nan 0.000 0.442 494 S N 0.417 116.006 115.700 -0.186 0.000 2.588 494 S HA 0.471 4.908 4.470 -0.055 0.000 0.269 494 S C 0.714 175.114 174.600 -0.334 0.000 1.157 494 S CA -0.041 58.090 58.200 -0.115 0.000 0.824 494 S CB 1.287 64.413 63.200 -0.123 0.000 1.126 494 S HN 0.440 nan 8.310 nan 0.000 0.464 495 S N 0.448 116.056 115.700 -0.152 0.000 2.515 495 S HA -0.003 4.434 4.470 -0.055 0.000 0.231 495 S C 1.368 175.842 174.600 -0.210 0.000 0.987 495 S CA 0.820 58.905 58.200 -0.191 0.000 0.936 495 S CB -0.715 62.387 63.200 -0.163 0.000 0.766 495 S HN 1.474 nan 8.310 nan 0.000 0.528 496 S N 1.010 116.598 115.700 -0.186 0.000 2.572 496 S HA 0.166 4.603 4.470 -0.055 0.000 0.228 496 S C 0.522 175.040 174.600 -0.137 0.000 0.963 496 S CA -0.898 57.214 58.200 -0.147 0.000 0.939 496 S CB -0.528 62.599 63.200 -0.121 0.000 0.804 496 S HN 0.771 nan 8.310 nan 0.000 0.480 497 Q N 1.221 120.915 119.800 -0.177 0.000 2.417 497 Q HA 0.373 4.679 4.340 -0.055 0.000 0.241 497 Q C 0.969 176.901 176.000 -0.114 0.000 1.008 497 Q CA 0.092 55.804 55.803 -0.151 0.000 0.901 497 Q CB 0.550 29.172 28.738 -0.194 0.000 1.259 497 Q HN 0.289 nan 8.270 nan 0.000 0.489 498 S N 1.246 116.897 115.700 -0.083 0.000 2.368 498 S HA -0.003 4.434 4.470 -0.055 0.000 0.224 498 S C 1.029 175.602 174.600 -0.045 0.000 1.029 498 S CA 0.449 58.615 58.200 -0.056 0.000 0.988 498 S CB -0.551 62.624 63.200 -0.042 0.000 0.838 498 S HN 0.780 nan 8.310 nan 0.000 0.462 499 G N 1.261 110.033 108.800 -0.047 0.000 2.568 499 G HA2 0.510 4.436 3.960 -0.055 0.000 0.293 499 G HA3 0.510 4.436 3.960 -0.055 0.000 0.293 499 G C -0.749 174.133 174.900 -0.029 0.000 1.347 499 G CA -0.952 44.133 45.100 -0.026 0.000 1.039 499 G HN 0.236 nan 8.290 nan 0.000 0.523 500 N N 0.342 119.043 118.700 0.003 0.000 2.492 500 N HA 0.065 4.772 4.740 -0.055 0.000 0.262 500 N C 0.708 176.229 175.510 0.019 0.000 1.202 500 N CA 0.078 53.139 53.050 0.019 0.000 0.926 500 N CB 0.646 39.159 38.487 0.044 0.000 1.078 500 N HN 0.728 nan 8.380 nan 0.000 0.454 501 N N 0.851 119.562 118.700 0.017 0.000 2.160 501 N HA 0.155 4.862 4.740 -0.055 0.000 0.226 501 N C -0.804 174.858 175.510 0.254 0.000 1.256 501 N CA -0.150 52.924 53.050 0.040 0.000 0.890 501 N CB 0.669 38.975 38.487 -0.300 0.000 1.116 501 N HN 0.174 nan 8.380 nan 0.000 0.517 502 L N 1.535 122.877 121.223 0.198 0.000 2.365 502 L HA 0.499 4.806 4.340 -0.055 0.000 0.273 502 L C -0.810 176.067 176.870 0.011 0.000 1.000 502 L CA -1.056 53.912 54.840 0.213 0.000 0.819 502 L CB 2.336 44.511 42.059 0.194 0.000 1.284 502 L HN 0.097 nan 8.230 nan 0.000 0.418 503 M N 4.936 124.463 119.600 -0.122 0.000 2.146 503 M HA 0.440 4.887 4.480 -0.055 0.000 0.357 503 M C -0.773 175.305 176.300 -0.370 0.000 1.261 503 M CA 0.410 55.412 55.300 -0.496 0.000 1.106 503 M CB 0.596 32.398 32.600 -1.330 0.000 1.612 503 M HN 0.376 nan 8.290 nan 0.000 0.470 504 M N 6.207 125.496 119.600 -0.519 0.000 2.578 504 M HA 0.560 5.007 4.480 -0.055 0.000 0.321 504 M C -1.062 174.932 176.300 -0.511 0.000 1.182 504 M CA -0.455 54.486 55.300 -0.600 0.000 0.965 504 M CB 1.573 33.435 32.600 -1.229 0.000 1.694 504 M HN 0.621 nan 8.290 nan 0.000 0.461 505 I N 2.642 123.046 120.570 -0.277 0.000 2.478 505 I HA 0.331 4.467 4.170 -0.055 0.000 0.287 505 I C -0.626 175.485 176.117 -0.009 0.000 1.042 505 I CA -0.686 60.518 61.300 -0.160 0.000 1.067 505 I CB 1.800 39.673 38.000 -0.211 0.000 1.233 505 I HN 0.721 nan 8.210 nan 0.000 0.431 506 N N 4.778 123.517 118.700 0.065 0.000 2.815 506 N HA 0.514 5.221 4.740 -0.055 0.000 0.315 506 N C 0.618 176.093 175.510 -0.059 0.000 1.320 506 N CA -0.717 52.365 53.050 0.054 0.000 0.846 506 N CB 0.904 39.461 38.487 0.115 0.000 1.344 506 N HN 0.472 nan 8.380 nan 0.000 0.593 507 A N -0.560 122.214 122.820 -0.076 0.000 2.070 507 A HA 0.036 4.323 4.320 -0.055 0.000 0.220 507 A C 1.731 179.241 177.584 -0.122 0.000 1.159 507 A CA 0.933 52.895 52.037 -0.126 0.000 0.656 507 A CB -0.910 18.030 19.000 -0.099 0.000 0.800 507 A HN 0.590 nan 8.150 nan 0.000 0.453 508 L N -2.461 118.710 121.223 -0.088 0.000 2.477 508 L HA 0.358 4.665 4.340 -0.055 0.000 0.220 508 L C 1.354 178.176 176.870 -0.080 0.000 1.106 508 L CA 0.428 55.219 54.840 -0.081 0.000 0.851 508 L CB -0.218 41.799 42.059 -0.070 0.000 0.994 508 L HN 0.569 nan 8.230 nan 0.000 0.462 509 G N -0.215 108.540 108.800 -0.075 0.000 2.439 509 G HA2 0.124 4.051 3.960 -0.055 0.000 0.186 509 G HA3 0.124 4.051 3.960 -0.055 0.000 0.186 509 G C -1.499 173.376 174.900 -0.043 0.000 1.260 509 G CA -0.875 44.177 45.100 -0.080 0.000 1.020 509 G HN -0.088 nan 8.290 nan 0.000 0.470 510 L N 0.429 121.630 121.223 -0.038 0.000 2.313 510 L HA 0.931 5.238 4.340 -0.055 0.000 0.268 510 L C -0.094 176.844 176.870 0.113 0.000 1.010 510 L CA -1.128 53.684 54.840 -0.046 0.000 0.814 510 L CB 1.888 43.850 42.059 -0.162 0.000 1.304 510 L HN 0.989 nan 8.230 nan 0.000 0.441 511 Y N -1.434 118.796 120.300 -0.116 0.000 2.779 511 Y HA 0.651 5.167 4.550 -0.056 0.000 0.340 511 Y C -0.868 174.988 175.900 -0.073 0.000 1.252 511 Y CA -1.275 56.778 58.100 -0.077 0.000 1.072 511 Y CB 0.916 39.341 38.460 -0.059 0.000 1.343 511 Y HN 0.594 nan 8.280 nan 0.000 0.450 512 T N -0.836 113.720 114.554 0.003 0.000 2.942 512 T HA 0.959 5.276 4.350 -0.055 0.000 0.289 512 T C -0.129 174.582 174.700 0.018 0.000 1.044 512 T CA -0.224 61.825 62.100 -0.085 0.000 1.023 512 T CB 1.727 70.592 68.868 -0.005 0.000 1.123 512 T HN 1.655 nan 8.240 nan 0.000 0.512 513 G N 0.432 109.229 108.800 -0.005 0.000 2.782 513 G HA2 0.659 4.585 3.960 -0.055 0.000 0.304 513 G HA3 0.659 4.585 3.960 -0.055 0.000 0.304 513 G C -1.781 173.169 174.900 0.083 0.000 1.315 513 G CA -1.165 43.977 45.100 0.070 0.000 0.791 513 G HN 0.808 nan 8.290 nan 0.000 0.519 514 K N -0.298 120.171 120.400 0.115 0.000 2.267 514 K HA 0.414 4.701 4.320 -0.055 0.000 0.246 514 K C -1.314 175.403 176.600 0.195 0.000 0.954 514 K CA -0.767 55.581 56.287 0.101 0.000 0.824 514 K CB 2.504 35.035 32.500 0.052 0.000 1.167 514 K HN 0.326 nan 8.250 nan 0.000 0.431 515 D N 2.035 122.503 120.400 0.114 0.000 3.110 515 D HA 0.038 4.645 4.640 -0.055 0.000 0.254 515 D C -0.447 175.729 176.300 -0.208 0.000 1.283 515 D CA -0.098 53.930 54.000 0.048 0.000 0.944 515 D CB -0.325 40.584 40.800 0.181 0.000 1.066 515 D HN 0.499 nan 8.370 nan 0.000 0.496 516 N N 0.629 119.259 118.700 -0.117 0.000 2.365 516 N HA 0.083 4.790 4.740 -0.055 0.000 0.257 516 N C -0.544 174.920 175.510 -0.075 0.000 1.287 516 N CA -0.629 52.330 53.050 -0.151 0.000 0.882 516 N CB -0.939 37.511 38.487 -0.061 0.000 1.250 516 N HN 0.049 nan 8.380 nan 0.000 0.507 517 F N -0.546 119.410 119.950 0.011 0.000 2.378 517 F HA 0.600 5.094 4.527 -0.055 0.000 0.325 517 F C 1.148 176.984 175.800 0.059 0.000 1.097 517 F CA -1.272 56.729 58.000 0.002 0.000 1.079 517 F CB 0.759 39.732 39.000 -0.045 0.000 1.240 517 F HN -0.112 nan 8.300 nan 0.000 0.519 518 R N -0.324 120.295 120.500 0.197 0.000 3.301 518 R HA -0.203 4.104 4.340 -0.055 0.000 0.249 518 R C 1.080 177.445 176.300 0.108 0.000 0.964 518 R CA 0.712 56.907 56.100 0.157 0.000 0.653 518 R CB -2.178 28.286 30.300 0.273 0.000 1.043 518 R HN 1.022 nan 8.270 nan 0.000 0.454 519 T N -3.512 111.038 114.554 -0.007 0.000 2.833 519 T HA -0.094 4.223 4.350 -0.055 0.000 0.269 519 T C 1.987 176.683 174.700 -0.006 0.000 1.054 519 T CA 0.960 63.025 62.100 -0.059 0.000 1.135 519 T CB 0.009 68.828 68.868 -0.081 0.000 0.869 519 T HN 0.489 nan 8.240 nan 0.000 0.466 520 A N 1.973 124.778 122.820 -0.025 0.000 1.877 520 A HA 0.241 4.528 4.320 -0.055 0.000 0.216 520 A C 2.762 180.306 177.584 -0.066 0.000 1.186 520 A CA 1.629 53.639 52.037 -0.046 0.000 0.620 520 A CB -1.610 17.344 19.000 -0.076 0.000 0.822 520 A HN 0.606 nan 8.150 nan 0.000 0.443 521 G N -2.040 106.691 108.800 -0.115 0.000 2.432 521 G HA2 -0.253 3.674 3.960 -0.055 0.000 0.219 521 G HA3 -0.253 3.674 3.960 -0.055 0.000 0.219 521 G C 1.524 176.504 174.900 0.132 0.000 1.135 521 G CA 1.223 46.287 45.100 -0.059 0.000 0.767 521 G HN 0.597 nan 8.290 nan 0.000 0.550 522 Y N 1.714 121.887 120.300 -0.211 0.000 2.181 522 Y HA -0.106 4.410 4.550 -0.056 0.000 0.288 522 Y C 2.337 178.141 175.900 -0.160 0.000 1.146 522 Y CA 1.961 59.790 58.100 -0.451 0.000 1.164 522 Y CB 0.079 38.129 38.460 -0.683 0.000 0.982 522 Y HN 0.174 nan 8.280 nan 0.000 0.515 523 D N 0.035 120.426 120.400 -0.015 0.000 2.149 523 D HA -0.121 4.486 4.640 -0.055 0.000 0.201 523 D C 2.276 178.525 176.300 -0.084 0.000 0.972 523 D CA 1.261 55.235 54.000 -0.043 0.000 0.835 523 D CB -0.532 40.285 40.800 0.028 0.000 0.966 523 D HN 0.480 nan 8.370 nan 0.000 0.476 524 A N 0.645 123.425 122.820 -0.066 0.000 1.902 524 A HA -0.121 4.166 4.320 -0.055 0.000 0.217 524 A C 2.325 179.813 177.584 -0.159 0.000 1.181 524 A CA 1.066 53.069 52.037 -0.058 0.000 0.623 524 A CB -0.599 18.388 19.000 -0.022 0.000 0.818 524 A HN 0.207 nan 8.150 nan 0.000 0.443 525 L N -1.707 119.344 121.223 -0.286 0.000 2.253 525 L HA 0.069 4.376 4.340 -0.055 0.000 0.205 525 L C 1.912 178.566 176.870 -0.360 0.000 1.078 525 L CA 0.395 54.926 54.840 -0.514 0.000 0.805 525 L CB -0.195 41.579 42.059 -0.474 0.000 0.963 525 L HN 0.264 nan 8.230 nan 0.000 0.459 526 M N -1.170 118.191 119.600 -0.399 0.000 2.383 526 M HA 0.113 4.560 4.480 -0.055 0.000 0.247 526 M C 1.712 177.894 176.300 -0.196 0.000 1.117 526 M CA 0.517 55.583 55.300 -0.390 0.000 0.995 526 M CB -0.499 31.712 32.600 -0.648 0.000 1.480 526 M HN 0.050 nan 8.290 nan 0.000 0.485 527 T N 1.166 115.637 114.554 -0.139 0.000 2.812 527 T HA -0.026 4.290 4.350 -0.055 0.000 0.264 527 T C 1.152 175.812 174.700 -0.067 0.000 1.042 527 T CA 1.058 63.126 62.100 -0.053 0.000 1.140 527 T CB 0.074 68.923 68.868 -0.033 0.000 0.870 527 T HN 0.381 nan 8.240 nan 0.000 0.445 528 N N 0.655 119.290 118.700 -0.110 0.000 2.727 528 N HA 0.190 4.897 4.740 -0.055 0.000 0.252 528 N C -2.556 172.791 175.510 -0.272 0.000 1.283 528 N CA -1.442 51.501 53.050 -0.179 0.000 0.782 528 N CB 1.790 40.176 38.487 -0.167 0.000 1.199 528 N HN -0.013 nan 8.380 nan 0.000 0.520 529 P HA -0.195 nan 4.420 nan 0.000 0.216 529 P C 1.506 178.317 177.300 -0.815 0.000 1.154 529 P CA 1.481 64.194 63.100 -0.644 0.000 0.865 529 P CB 0.204 31.270 31.700 -1.056 0.000 0.789 530 S N -1.618 113.426 115.700 -1.094 0.000 2.442 530 S HA -0.113 4.324 4.470 -0.055 0.000 0.236 530 S C 1.894 175.992 174.600 -0.838 0.000 1.007 530 S CA 1.430 58.672 58.200 -1.598 0.000 0.965 530 S CB -1.440 61.092 63.200 -1.113 0.000 0.773 530 S HN 0.069 nan 8.310 nan 0.000 0.504 531 S N 0.931 116.277 115.700 -0.590 0.000 2.447 531 S HA 0.155 4.591 4.470 -0.055 0.000 0.233 531 S C 0.502 174.665 174.600 -0.729 0.000 1.006 531 S CA 0.745 58.589 58.200 -0.594 0.000 0.957 531 S CB -0.385 62.377 63.200 -0.731 0.000 0.773 531 S HN 0.677 nan 8.310 nan 0.000 0.507 532 F N 0.230 120.003 119.950 -0.294 0.000 2.708 532 F HA 0.422 4.916 4.527 -0.055 0.000 0.300 532 F C 0.073 175.943 175.800 0.117 0.000 1.118 532 F CA -0.925 56.869 58.000 -0.344 0.000 1.307 532 F CB 0.075 38.625 39.000 -0.751 0.000 0.986 532 F HN 0.000 nan 8.300 nan 0.000 0.522 533 F N 0.987 120.971 119.950 0.056 0.000 2.450 533 F HA 0.395 4.889 4.527 -0.055 0.000 0.339 533 F C 0.744 176.634 175.800 0.150 0.000 1.146 533 F CA -1.571 56.484 58.000 0.092 0.000 1.267 533 F CB 0.579 39.611 39.000 0.053 0.000 1.178 533 F HN -0.210 nan 8.300 nan 0.000 0.585 534 V N 0.000 120.033 119.914 0.198 0.000 2.409 534 V HA 0.000 4.087 4.120 -0.055 0.000 0.244 534 V CA 0.000 62.345 62.300 0.075 0.000 1.235 534 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 534 V HN 0.000 nan 8.190 nan 0.000 0.556