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 1ws2_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVKAARYGKD NVRVYKVHKD EKTGVQTVYE MTVCVLLEGE IETSYTKADN DATA SEQUENCE SVIVATDSIK NTIYITAKQN PVTPPELFGS ILGTHFIEKY NHIHAAHVNI DATA SEQUENCE VCHRWTRMDI DGKPHPHSFI RDSEEKRNVQ VDVVEGKGID IKSSLSGLTV DATA SEQUENCE LKSTNSQFWG FLRDEYTTLK ETWDRILSTD VDATWQWKNF SGLQEVRSHV DATA SEQUENCE PKFDATWATA REVTLKTFAE DNSASVQATM YKMAEQILAR QQLIETVEYS DATA SEQUENCE LPNKHYFEID LSWHKGLQNT GKNAEVFAPQ SDPNGLIKCT VGRSS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.558 177.584 -0.044 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 3 V N 3.705 123.580 119.914 -0.064 0.000 2.364 3 V HA 0.077 4.196 4.120 -0.002 0.000 0.252 3 V C 1.274 177.311 176.094 -0.096 0.000 1.075 3 V CA -0.019 62.210 62.300 -0.118 0.000 1.033 3 V CB 0.199 31.907 31.823 -0.192 0.000 1.116 3 V HN 0.846 nan 8.190 nan 0.000 0.488 4 K N 3.395 123.748 120.400 -0.078 0.000 2.074 4 K HA -0.034 4.285 4.320 -0.002 0.000 0.209 4 K C 0.732 177.292 176.600 -0.067 0.000 1.048 4 K CA 1.423 57.674 56.287 -0.060 0.000 0.926 4 K CB 0.041 32.514 32.500 -0.046 0.000 0.713 4 K HN 0.724 nan 8.250 nan 0.000 0.444 5 A N -0.486 122.276 122.820 -0.097 0.000 2.604 5 A HA 0.710 5.029 4.320 -0.002 0.000 0.295 5 A C -1.700 175.796 177.584 -0.146 0.000 1.067 5 A CA -0.187 51.798 52.037 -0.087 0.000 0.683 5 A CB 1.875 20.842 19.000 -0.055 0.000 1.281 5 A HN 0.122 nan 8.150 nan 0.000 0.407 6 A N 1.213 123.967 122.820 -0.109 0.000 2.513 6 A HA 0.865 5.184 4.320 -0.002 0.000 0.296 6 A C -0.676 176.943 177.584 0.058 0.000 1.052 6 A CA -0.512 51.455 52.037 -0.117 0.000 0.714 6 A CB 1.214 19.986 19.000 -0.380 0.000 1.279 6 A HN 1.622 nan 8.150 nan 0.000 0.397 7 R N 0.403 120.986 120.500 0.139 0.000 2.734 7 R HA 0.868 5.207 4.340 -0.002 0.000 0.271 7 R C -1.229 175.227 176.300 0.261 0.000 1.021 7 R CA -0.913 55.298 56.100 0.185 0.000 0.893 7 R CB 1.204 31.557 30.300 0.088 0.000 1.244 7 R HN 1.379 nan 8.270 nan 0.000 0.464 8 Y N -1.626 118.684 120.300 0.016 0.000 2.624 8 Y HA 0.880 5.429 4.550 -0.002 0.000 0.334 8 Y C -0.552 175.302 175.900 -0.077 0.000 1.155 8 Y CA -0.456 57.637 58.100 -0.012 0.000 1.046 8 Y CB 1.488 39.947 38.460 -0.000 0.000 1.316 8 Y HN 1.067 nan 8.280 nan 0.000 0.457 9 G N 1.583 110.172 108.800 -0.350 0.000 2.356 9 G HA2 0.425 4.384 3.960 -0.002 0.000 0.281 9 G HA3 0.425 4.384 3.960 -0.002 0.000 0.281 9 G C -2.203 172.591 174.900 -0.178 0.000 1.246 9 G CA -1.138 43.711 45.100 -0.419 0.000 0.889 9 G HN 0.576 nan 8.290 nan 0.000 0.486 10 K N 0.916 121.210 120.400 -0.176 0.000 2.535 10 K HA 0.585 4.904 4.320 -0.002 0.000 0.253 10 K C -1.305 175.245 176.600 -0.084 0.000 0.953 10 K CA -0.674 55.552 56.287 -0.102 0.000 0.863 10 K CB 1.405 33.841 32.500 -0.106 0.000 1.111 10 K HN 0.452 nan 8.250 nan 0.000 0.431 11 D N 1.923 122.294 120.400 -0.049 0.000 2.340 11 D HA 0.294 4.933 4.640 -0.002 0.000 0.251 11 D C -0.360 175.932 176.300 -0.012 0.000 1.080 11 D CA 0.373 54.353 54.000 -0.033 0.000 0.971 11 D CB 0.649 41.436 40.800 -0.022 0.000 1.137 11 D HN 0.627 nan 8.370 nan 0.000 0.475 12 N N 0.467 119.168 118.700 0.001 0.000 2.714 12 N HA -0.149 4.590 4.740 -0.002 0.000 0.253 12 N C -1.030 174.504 175.510 0.040 0.000 1.024 12 N CA 0.282 53.349 53.050 0.027 0.000 0.726 12 N CB -1.207 37.297 38.487 0.028 0.000 0.908 12 N HN 0.091 nan 8.380 nan 0.000 0.542 13 V N 1.439 121.371 119.914 0.031 0.000 2.348 13 V HA 0.218 4.337 4.120 -0.002 0.000 0.270 13 V C 1.076 177.229 176.094 0.099 0.000 1.037 13 V CA -0.422 61.903 62.300 0.042 0.000 0.872 13 V CB 1.109 32.901 31.823 -0.052 0.000 1.002 13 V HN 0.130 nan 8.190 nan 0.000 0.464 14 R N 3.538 124.130 120.500 0.154 0.000 2.410 14 R HA 0.768 5.107 4.340 -0.002 0.000 0.288 14 R C -1.168 175.286 176.300 0.256 0.000 1.051 14 R CA -0.565 55.647 56.100 0.187 0.000 1.021 14 R CB 1.789 32.182 30.300 0.155 0.000 1.032 14 R HN 0.475 nan 8.270 nan 0.000 0.481 15 V N 3.250 123.317 119.914 0.256 0.000 2.711 15 V HA 0.221 4.340 4.120 -0.002 0.000 0.304 15 V C -1.520 174.740 176.094 0.277 0.000 1.097 15 V CA -0.925 61.548 62.300 0.288 0.000 0.906 15 V CB 1.636 33.578 31.823 0.197 0.000 1.015 15 V HN 0.697 nan 8.190 nan 0.000 0.427 16 Y N 4.666 125.038 120.300 0.119 0.000 2.485 16 Y HA 0.827 5.376 4.550 -0.002 0.000 0.345 16 Y C -0.496 175.438 175.900 0.058 0.000 0.998 16 Y CA -1.002 57.152 58.100 0.090 0.000 1.059 16 Y CB 1.921 40.419 38.460 0.064 0.000 1.234 16 Y HN 0.675 nan 8.280 nan 0.000 0.461 17 K N 4.831 124.913 120.400 -0.529 0.000 2.525 17 K HA 0.680 4.999 4.320 -0.002 0.000 0.254 17 K C -2.568 173.721 176.600 -0.517 0.000 0.934 17 K CA -0.831 55.237 56.287 -0.365 0.000 0.802 17 K CB 2.193 34.613 32.500 -0.135 0.000 1.295 17 K HN 0.636 nan 8.250 nan 0.000 0.433 18 V N 4.066 123.807 119.914 -0.288 0.000 2.680 18 V HA 0.491 4.610 4.120 -0.002 0.000 0.309 18 V C -1.468 174.652 176.094 0.043 0.000 1.052 18 V CA -0.385 61.807 62.300 -0.180 0.000 0.908 18 V CB 1.679 33.466 31.823 -0.059 0.000 1.001 18 V HN 0.949 nan 8.190 nan 0.000 0.431 19 H N 5.552 124.610 119.070 -0.020 0.000 2.505 19 H HA 0.512 5.067 4.556 -0.002 0.000 0.338 19 H C -1.041 174.306 175.328 0.032 0.000 1.057 19 H CA -0.849 55.220 56.048 0.035 0.000 1.202 19 H CB 1.549 31.376 29.762 0.109 0.000 1.466 19 H HN 0.642 nan 8.280 nan 0.000 0.499 20 K N 4.339 124.470 120.400 -0.449 0.000 2.316 20 K HA 0.074 4.393 4.320 -0.002 0.000 0.267 20 K C -0.504 175.833 176.600 -0.439 0.000 1.025 20 K CA -0.686 55.393 56.287 -0.345 0.000 0.896 20 K CB 1.377 33.795 32.500 -0.136 0.000 1.124 20 K HN 0.480 nan 8.250 nan 0.000 0.451 21 D N 4.126 124.299 120.400 -0.378 0.000 2.508 21 D HA -0.036 4.604 4.640 -0.002 0.000 0.224 21 D C 0.624 176.876 176.300 -0.079 0.000 1.171 21 D CA 0.115 54.008 54.000 -0.177 0.000 1.006 21 D CB 0.509 41.262 40.800 -0.077 0.000 1.073 21 D HN 0.600 nan 8.370 nan 0.000 0.513 22 E N 2.195 122.358 120.200 -0.061 0.000 2.209 22 E HA -0.226 4.123 4.350 -0.002 0.000 0.196 22 E C 1.518 178.106 176.600 -0.019 0.000 0.993 22 E CA 0.734 57.113 56.400 -0.035 0.000 0.819 22 E CB 0.197 29.882 29.700 -0.025 0.000 0.745 22 E HN 0.312 nan 8.360 nan 0.000 0.477 23 K N 0.680 121.074 120.400 -0.011 0.000 1.975 23 K HA -0.169 4.150 4.320 -0.002 0.000 0.224 23 K C 2.452 179.048 176.600 -0.007 0.000 1.038 23 K CA 2.401 58.686 56.287 -0.003 0.000 1.009 23 K CB -0.529 31.976 32.500 0.008 0.000 0.750 23 K HN 0.319 nan 8.250 nan 0.000 0.445 24 T N -2.036 112.515 114.554 -0.004 0.000 2.802 24 T HA -0.137 4.212 4.350 -0.002 0.000 0.269 24 T C 1.583 176.275 174.700 -0.015 0.000 1.062 24 T CA 1.702 63.798 62.100 -0.007 0.000 1.133 24 T CB -0.708 68.161 68.868 0.002 0.000 0.852 24 T HN 0.665 nan 8.240 nan 0.000 0.485 25 G N 0.514 109.304 108.800 -0.018 0.000 2.417 25 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.233 25 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.233 25 G C 0.299 175.199 174.900 -0.000 0.000 1.103 25 G CA -0.082 45.011 45.100 -0.012 0.000 0.647 25 G HN 0.910 nan 8.290 nan 0.000 0.512 26 V N 3.231 123.142 119.914 -0.004 0.000 2.611 26 V HA 0.123 4.242 4.120 -0.002 0.000 0.296 26 V C 0.904 177.005 176.094 0.012 0.000 1.006 26 V CA 1.327 63.634 62.300 0.013 0.000 1.194 26 V CB 0.282 32.114 31.823 0.015 0.000 0.871 26 V HN 0.608 nan 8.190 nan 0.000 0.470 27 Q N 3.441 123.289 119.800 0.081 0.000 2.226 27 Q HA 0.676 5.015 4.340 -0.002 0.000 0.256 27 Q C -0.407 175.715 176.000 0.204 0.000 0.962 27 Q CA -0.632 55.229 55.803 0.096 0.000 0.887 27 Q CB 2.052 30.876 28.738 0.143 0.000 1.282 27 Q HN 0.740 nan 8.270 nan 0.000 0.449 28 T N 0.714 115.322 114.554 0.091 0.000 2.952 28 T HA 0.482 4.831 4.350 -0.002 0.000 0.305 28 T C -0.764 173.698 174.700 -0.395 0.000 1.064 28 T CA -0.726 61.341 62.100 -0.054 0.000 1.008 28 T CB 1.514 70.376 68.868 -0.009 0.000 1.078 28 T HN 0.494 nan 8.240 nan 0.000 0.459 29 V N 0.705 120.124 119.914 -0.825 0.000 2.919 29 V HA 0.912 5.031 4.120 -0.002 0.000 0.316 29 V C -1.891 173.575 176.094 -1.047 0.000 1.077 29 V CA -1.006 60.740 62.300 -0.922 0.000 0.977 29 V CB 1.514 32.798 31.823 -0.899 0.000 1.039 29 V HN 0.861 nan 8.190 nan 0.000 0.441 30 Y N 0.689 120.764 120.300 -0.375 0.000 2.470 30 Y HA 0.769 5.318 4.550 -0.002 0.000 0.341 30 Y C -0.249 175.583 175.900 -0.112 0.000 1.021 30 Y CA -0.585 57.403 58.100 -0.188 0.000 1.025 30 Y CB 2.106 40.434 38.460 -0.219 0.000 1.266 30 Y HN 0.934 nan 8.280 nan 0.000 0.448 31 E N 5.053 125.401 120.200 0.246 0.000 2.275 31 E HA 0.756 5.105 4.350 -0.002 0.000 0.270 31 E C -1.400 175.354 176.600 0.256 0.000 0.882 31 E CA -0.828 55.763 56.400 0.317 0.000 0.758 31 E CB 1.489 31.532 29.700 0.571 0.000 1.195 31 E HN 0.709 nan 8.360 nan 0.000 0.419 32 M N 0.938 120.665 119.600 0.211 0.000 2.683 32 M HA 0.592 5.071 4.480 -0.002 0.000 0.274 32 M C -1.267 175.124 176.300 0.152 0.000 1.272 32 M CA -0.896 54.449 55.300 0.073 0.000 0.833 32 M CB 2.196 34.780 32.600 -0.026 0.000 1.708 32 M HN 0.269 nan 8.290 nan 0.000 0.463 33 T N 1.404 116.005 114.554 0.079 0.000 2.829 33 T HA 0.718 5.067 4.350 -0.002 0.000 0.280 33 T C -0.855 173.873 174.700 0.046 0.000 0.999 33 T CA -0.497 61.681 62.100 0.129 0.000 0.983 33 T CB 2.044 71.030 68.868 0.196 0.000 0.968 33 T HN 0.505 nan 8.240 nan 0.000 0.446 34 V N 1.878 121.819 119.914 0.045 0.000 2.735 34 V HA 0.673 4.792 4.120 -0.002 0.000 0.310 34 V C -0.446 175.637 176.094 -0.018 0.000 1.061 34 V CA -0.865 61.447 62.300 0.020 0.000 0.913 34 V CB 1.958 33.814 31.823 0.054 0.000 1.005 34 V HN 1.072 nan 8.190 nan 0.000 0.428 35 C N 4.541 123.815 119.300 -0.044 0.000 2.482 35 C HA 0.863 5.322 4.460 -0.002 0.000 0.317 35 C C -0.859 174.066 174.990 -0.109 0.000 1.197 35 C CA -0.143 58.833 59.018 -0.070 0.000 1.432 35 C CB 0.872 28.578 27.740 -0.057 0.000 2.062 35 C HN 0.737 nan 8.230 nan 0.000 0.471 36 V N 7.332 127.147 119.914 -0.166 0.000 2.482 36 V HA 0.479 4.598 4.120 -0.002 0.000 0.295 36 V C -0.524 175.383 176.094 -0.312 0.000 1.026 36 V CA -0.291 61.853 62.300 -0.260 0.000 0.856 36 V CB 1.565 33.156 31.823 -0.386 0.000 1.001 36 V HN 0.798 nan 8.190 nan 0.000 0.424 37 L N 6.009 127.081 121.223 -0.250 0.000 2.333 37 L HA 0.614 4.953 4.340 -0.002 0.000 0.280 37 L C -0.675 176.015 176.870 -0.301 0.000 1.004 37 L CA -0.504 54.188 54.840 -0.248 0.000 0.820 37 L CB 1.868 43.882 42.059 -0.075 0.000 1.247 37 L HN 0.427 nan 8.230 nan 0.000 0.416 38 L N 3.032 123.965 121.223 -0.483 0.000 2.325 38 L HA 0.508 4.847 4.340 -0.002 0.000 0.279 38 L C -0.082 176.686 176.870 -0.171 0.000 1.054 38 L CA -0.509 54.088 54.840 -0.405 0.000 0.804 38 L CB 1.535 43.274 42.059 -0.535 0.000 1.200 38 L HN 0.583 nan 8.230 nan 0.000 0.436 39 E N 0.548 120.683 120.200 -0.108 0.000 2.263 39 E HA 0.804 5.153 4.350 -0.002 0.000 0.264 39 E C -0.314 176.256 176.600 -0.050 0.000 0.923 39 E CA -0.593 55.806 56.400 -0.002 0.000 0.802 39 E CB 2.596 32.331 29.700 0.058 0.000 1.228 39 E HN 0.779 nan 8.360 nan 0.000 0.417 40 G N 0.994 109.797 108.800 0.004 0.000 2.344 40 G HA2 -0.000 3.959 3.960 -0.002 0.000 0.282 40 G HA3 -0.000 3.959 3.960 -0.002 0.000 0.282 40 G C -1.395 173.549 174.900 0.073 0.000 1.281 40 G CA -0.956 44.117 45.100 -0.046 0.000 0.877 40 G HN 0.424 nan 8.290 nan 0.000 0.494 41 E N 1.144 121.406 120.200 0.103 0.000 1.802 41 E HA 0.329 4.678 4.350 -0.002 0.000 0.265 41 E C 1.221 177.934 176.600 0.188 0.000 1.168 41 E CA 0.020 56.527 56.400 0.179 0.000 1.033 41 E CB 0.067 29.901 29.700 0.224 0.000 1.095 41 E HN 0.496 nan 8.360 nan 0.000 0.436 42 I N -1.633 119.030 120.570 0.156 0.000 4.338 42 I HA 0.204 4.373 4.170 -0.002 0.000 0.329 42 I C 0.757 176.996 176.117 0.202 0.000 1.378 42 I CA -0.149 61.258 61.300 0.178 0.000 1.170 42 I CB 0.466 38.578 38.000 0.187 0.000 1.206 42 I HN 0.084 nan 8.210 nan 0.000 0.432 43 E N 2.575 122.860 120.200 0.142 0.000 2.276 43 E HA -0.310 4.039 4.350 -0.002 0.000 0.226 43 E C 2.176 178.884 176.600 0.179 0.000 1.090 43 E CA 3.513 59.984 56.400 0.119 0.000 0.930 43 E CB -0.742 28.995 29.700 0.061 0.000 0.791 43 E HN 0.796 nan 8.360 nan 0.000 0.467 44 T N -2.423 112.204 114.554 0.122 0.000 2.857 44 T HA -0.139 4.210 4.350 -0.002 0.000 0.266 44 T C 1.983 176.715 174.700 0.053 0.000 1.048 44 T CA 1.537 63.681 62.100 0.075 0.000 1.139 44 T CB -0.631 68.263 68.868 0.043 0.000 0.874 44 T HN 0.251 nan 8.240 nan 0.000 0.455 45 S N 1.076 116.792 115.700 0.027 0.000 2.413 45 S HA -0.256 4.213 4.470 -0.002 0.000 0.237 45 S C 1.773 176.287 174.600 -0.142 0.000 1.044 45 S CA 1.400 59.541 58.200 -0.099 0.000 1.024 45 S CB -1.098 61.965 63.200 -0.230 0.000 0.829 45 S HN 0.690 nan 8.310 nan 0.000 0.475 46 Y N 2.146 122.415 120.300 -0.051 0.000 2.397 46 Y HA 0.128 4.677 4.550 -0.002 0.000 0.292 46 Y C 3.198 179.082 175.900 -0.027 0.000 1.115 46 Y CA 1.084 59.160 58.100 -0.040 0.000 1.208 46 Y CB -0.707 37.735 38.460 -0.030 0.000 1.046 46 Y HN 0.572 nan 8.280 nan 0.000 0.552 47 T N -2.289 112.355 114.554 0.150 0.000 3.009 47 T HA 0.075 4.424 4.350 -0.002 0.000 0.258 47 T C 0.926 175.651 174.700 0.041 0.000 1.063 47 T CA 0.607 62.755 62.100 0.081 0.000 1.139 47 T CB -0.077 68.828 68.868 0.061 0.000 0.890 47 T HN 0.116 nan 8.240 nan 0.000 0.471 48 K N 0.904 121.320 120.400 0.027 0.000 3.054 48 K HA 0.689 5.008 4.320 -0.002 0.000 0.203 48 K C 0.404 176.997 176.600 -0.011 0.000 1.126 48 K CA 0.117 56.409 56.287 0.007 0.000 1.023 48 K CB 0.911 33.417 32.500 0.009 0.000 0.722 48 K HN 0.250 nan 8.250 nan 0.000 0.441 49 A N 1.494 124.298 122.820 -0.026 0.000 2.774 49 A HA -0.241 4.078 4.320 -0.002 0.000 0.290 49 A C -0.065 177.485 177.584 -0.056 0.000 1.484 49 A CA 1.540 53.546 52.037 -0.052 0.000 0.863 49 A CB -1.714 17.262 19.000 -0.041 0.000 0.989 49 A HN 0.603 nan 8.150 nan 0.000 0.554 50 D N -0.175 120.194 120.400 -0.051 0.000 2.396 50 D HA 0.423 5.062 4.640 -0.002 0.000 0.225 50 D C 0.815 177.076 176.300 -0.065 0.000 1.121 50 D CA -0.430 53.543 54.000 -0.045 0.000 0.853 50 D CB 0.245 41.031 40.800 -0.023 0.000 1.043 50 D HN 0.225 nan 8.370 nan 0.000 0.500 51 N N 1.998 120.656 118.700 -0.069 0.000 2.398 51 N HA -0.079 4.660 4.740 -0.002 0.000 0.188 51 N C 1.264 176.740 175.510 -0.057 0.000 1.122 51 N CA 0.187 53.187 53.050 -0.083 0.000 0.866 51 N CB 0.314 38.750 38.487 -0.085 0.000 0.970 51 N HN 0.471 nan 8.380 nan 0.000 0.462 52 S N -0.134 115.539 115.700 -0.044 0.000 2.453 52 S HA -0.062 4.407 4.470 -0.002 0.000 0.231 52 S C 1.804 176.373 174.600 -0.052 0.000 1.005 52 S CA 0.456 58.633 58.200 -0.038 0.000 0.949 52 S CB -0.627 62.549 63.200 -0.039 0.000 0.774 52 S HN 0.156 nan 8.310 nan 0.000 0.510 53 V N -1.223 118.664 119.914 -0.045 0.000 3.630 53 V HA 0.456 4.575 4.120 -0.002 0.000 0.273 53 V C 0.433 176.601 176.094 0.124 0.000 1.248 53 V CA -0.079 62.224 62.300 0.005 0.000 1.170 53 V CB -1.192 30.669 31.823 0.063 0.000 0.899 53 V HN 0.430 nan 8.190 nan 0.000 0.457 54 I N 0.843 121.421 120.570 0.013 0.000 2.330 54 I HA 0.330 4.499 4.170 -0.002 0.000 0.289 54 I C -0.326 175.812 176.117 0.035 0.000 1.001 54 I CA -0.547 60.728 61.300 -0.042 0.000 1.193 54 I CB 1.979 39.852 38.000 -0.212 0.000 1.345 54 I HN -0.086 nan 8.210 nan 0.000 0.461 55 V N 7.281 127.252 119.914 0.096 0.000 2.405 55 V HA 0.302 4.421 4.120 -0.002 0.000 0.264 55 V C 0.846 177.010 176.094 0.117 0.000 1.048 55 V CA -0.521 61.793 62.300 0.023 0.000 0.966 55 V CB 0.861 32.577 31.823 -0.179 0.000 1.015 55 V HN 0.834 nan 8.190 nan 0.000 0.477 56 A N 4.445 127.317 122.820 0.087 0.000 2.531 56 A HA 0.262 4.581 4.320 -0.002 0.000 0.236 56 A C 1.701 179.346 177.584 0.102 0.000 1.062 56 A CA 0.519 52.612 52.037 0.093 0.000 0.760 56 A CB 0.158 19.194 19.000 0.059 0.000 0.995 56 A HN 1.084 nan 8.150 nan 0.000 0.501 57 T N -0.193 114.425 114.554 0.107 0.000 2.746 57 T HA -0.224 4.125 4.350 -0.002 0.000 0.267 57 T C 1.307 176.023 174.700 0.026 0.000 1.039 57 T CA 1.979 64.107 62.100 0.047 0.000 1.142 57 T CB -0.651 68.249 68.868 0.054 0.000 0.866 57 T HN 0.723 nan 8.240 nan 0.000 0.444 58 D N 1.567 121.995 120.400 0.045 0.000 2.170 58 D HA -0.156 4.483 4.640 -0.002 0.000 0.193 58 D C 2.160 178.500 176.300 0.067 0.000 1.004 58 D CA 1.883 55.916 54.000 0.054 0.000 0.860 58 D CB -0.322 40.513 40.800 0.057 0.000 0.931 58 D HN 0.548 nan 8.370 nan 0.000 0.448 59 S N -0.802 114.946 115.700 0.079 0.000 2.414 59 S HA -0.009 4.460 4.470 -0.002 0.000 0.227 59 S C 2.121 176.800 174.600 0.132 0.000 1.022 59 S CA 0.334 58.599 58.200 0.108 0.000 0.958 59 S CB -0.194 63.082 63.200 0.127 0.000 0.797 59 S HN 0.353 nan 8.310 nan 0.000 0.493 60 I N 2.178 122.809 120.570 0.102 0.000 2.208 60 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 60 I C 2.594 178.732 176.117 0.035 0.000 1.097 60 I CA 1.399 62.759 61.300 0.099 0.000 1.363 60 I CB -0.385 37.536 38.000 -0.132 0.000 1.051 60 I HN 0.279 nan 8.210 nan 0.000 0.413 61 K N 1.300 121.685 120.400 -0.025 0.000 2.002 61 K HA -0.208 4.111 4.320 -0.002 0.000 0.209 61 K C 1.982 178.481 176.600 -0.169 0.000 1.048 61 K CA 1.708 57.920 56.287 -0.126 0.000 0.930 61 K CB -0.113 32.360 32.500 -0.044 0.000 0.714 61 K HN 0.262 nan 8.250 nan 0.000 0.438 62 N N 0.542 119.261 118.700 0.031 0.000 2.061 62 N HA -0.153 4.586 4.740 -0.002 0.000 0.193 62 N C 1.745 177.284 175.510 0.049 0.000 1.030 62 N CA 2.092 55.212 53.050 0.115 0.000 0.856 62 N CB -0.870 37.692 38.487 0.124 0.000 1.023 62 N HN 0.315 nan 8.380 nan 0.000 0.424 63 T N 1.813 116.376 114.554 0.016 0.000 2.720 63 T HA -0.068 4.281 4.350 -0.002 0.000 0.268 63 T C 2.160 176.807 174.700 -0.088 0.000 1.037 63 T CA 0.818 62.877 62.100 -0.068 0.000 1.144 63 T CB -0.258 68.573 68.868 -0.062 0.000 0.864 63 T HN 0.193 nan 8.240 nan 0.000 0.444 64 I N -0.061 120.449 120.570 -0.101 0.000 2.163 64 I HA -0.213 3.956 4.170 -0.002 0.000 0.243 64 I C 2.227 178.321 176.117 -0.038 0.000 1.085 64 I CA 1.518 62.757 61.300 -0.102 0.000 1.347 64 I CB -0.429 37.436 38.000 -0.225 0.000 1.044 64 I HN 0.193 nan 8.210 nan 0.000 0.408 65 Y N 0.418 120.769 120.300 0.084 0.000 2.145 65 Y HA -0.202 4.347 4.550 -0.002 0.000 0.286 65 Y C 2.390 178.320 175.900 0.050 0.000 1.145 65 Y CA 1.186 59.327 58.100 0.069 0.000 1.148 65 Y CB -0.913 37.579 38.460 0.052 0.000 0.981 65 Y HN 0.093 nan 8.280 nan 0.000 0.507 66 I N -0.648 120.013 120.570 0.152 0.000 2.226 66 I HA -0.309 3.860 4.170 -0.002 0.000 0.245 66 I C 2.154 178.296 176.117 0.042 0.000 1.100 66 I CA 1.868 63.211 61.300 0.072 0.000 1.374 66 I CB -0.657 37.352 38.000 0.015 0.000 1.057 66 I HN 0.193 nan 8.210 nan 0.000 0.413 67 T N 0.663 115.224 114.554 0.011 0.000 2.788 67 T HA -0.139 4.210 4.350 -0.002 0.000 0.268 67 T C 2.026 176.844 174.700 0.197 0.000 1.044 67 T CA 1.324 63.448 62.100 0.040 0.000 1.139 67 T CB -0.377 68.463 68.868 -0.047 0.000 0.867 67 T HN 0.467 nan 8.240 nan 0.000 0.454 68 A N 1.481 124.453 122.820 0.254 0.000 2.015 68 A HA -0.049 4.270 4.320 -0.002 0.000 0.219 68 A C 2.210 179.814 177.584 0.033 0.000 1.163 68 A CA 1.547 53.656 52.037 0.121 0.000 0.646 68 A CB -0.425 18.601 19.000 0.043 0.000 0.806 68 A HN 0.279 nan 8.150 nan 0.000 0.448 69 K N 0.159 120.602 120.400 0.072 0.000 2.097 69 K HA -0.077 4.242 4.320 -0.002 0.000 0.205 69 K C 1.673 178.290 176.600 0.028 0.000 1.050 69 K CA 1.799 58.113 56.287 0.046 0.000 0.938 69 K CB -0.290 32.245 32.500 0.057 0.000 0.718 69 K HN 0.577 nan 8.250 nan 0.000 0.442 70 Q N -0.240 119.580 119.800 0.034 0.000 2.282 70 Q HA 0.201 4.540 4.340 -0.002 0.000 0.206 70 Q C -0.542 175.468 176.000 0.018 0.000 0.878 70 Q CA -0.198 55.617 55.803 0.020 0.000 0.944 70 Q CB 0.640 29.387 28.738 0.015 0.000 1.100 70 Q HN 0.193 nan 8.270 nan 0.000 0.509 71 N N 0.122 118.838 118.700 0.027 0.000 2.647 71 N HA 0.387 5.126 4.740 -0.002 0.000 0.266 71 N C -2.884 172.607 175.510 -0.030 0.000 1.373 71 N CA -1.547 51.518 53.050 0.025 0.000 0.807 71 N CB 1.822 40.368 38.487 0.099 0.000 1.513 71 N HN -0.219 nan 8.380 nan 0.000 0.505 72 P HA 0.035 nan 4.420 nan 0.000 0.269 72 P C 0.907 178.070 177.300 -0.229 0.000 1.209 72 P CA -0.216 62.788 63.100 -0.160 0.000 0.776 72 P CB 0.635 32.250 31.700 -0.141 0.000 0.876 73 V N -1.394 118.234 119.914 -0.476 0.000 3.621 73 V HA 0.189 4.308 4.120 -0.002 0.000 0.285 73 V C 0.630 176.376 176.094 -0.581 0.000 1.346 73 V CA 0.535 62.385 62.300 -0.751 0.000 1.104 73 V CB -0.269 31.018 31.823 -0.893 0.000 0.913 73 V HN 0.530 nan 8.190 nan 0.000 0.432 74 T N 2.754 116.995 114.554 -0.521 0.000 2.863 74 T HA 0.588 4.937 4.350 -0.002 0.000 0.285 74 T C -2.840 171.737 174.700 -0.206 0.000 1.009 74 T CA -1.635 60.217 62.100 -0.414 0.000 0.989 74 T CB 1.970 70.487 68.868 -0.584 0.000 1.004 74 T HN 0.341 nan 8.240 nan 0.000 0.455 75 P HA 0.271 nan 4.420 nan 0.000 0.272 75 P C -2.218 174.990 177.300 -0.154 0.000 1.230 75 P CA -1.367 61.665 63.100 -0.112 0.000 0.788 75 P CB 0.607 32.310 31.700 0.005 0.000 0.949 76 P HA -0.122 nan 4.420 nan 0.000 0.221 76 P C 1.123 178.328 177.300 -0.158 0.000 1.150 76 P CA 1.261 64.296 63.100 -0.109 0.000 0.800 76 P CB 0.240 31.869 31.700 -0.118 0.000 0.787 77 E N 0.120 120.116 120.200 -0.340 0.000 2.070 77 E HA -0.193 4.156 4.350 -0.002 0.000 0.197 77 E C 2.018 178.345 176.600 -0.454 0.000 1.004 77 E CA 0.969 57.020 56.400 -0.582 0.000 0.805 77 E CB -1.191 27.656 29.700 -1.423 0.000 0.744 77 E HN 0.117 nan 8.360 nan 0.000 0.451 78 L N -0.072 120.940 121.223 -0.350 0.000 1.970 78 L HA -0.165 4.174 4.340 -0.002 0.000 0.212 78 L C 2.105 178.922 176.870 -0.088 0.000 1.071 78 L CA 1.827 56.561 54.840 -0.177 0.000 0.751 78 L CB -0.775 41.234 42.059 -0.084 0.000 0.889 78 L HN 0.212 nan 8.230 nan 0.000 0.432 79 F N 0.311 120.146 119.950 -0.192 0.000 2.216 79 F HA -0.028 4.498 4.527 -0.002 0.000 0.300 79 F C 2.049 177.776 175.800 -0.122 0.000 1.085 79 F CA 1.442 59.352 58.000 -0.149 0.000 1.326 79 F CB -0.875 38.028 39.000 -0.161 0.000 1.027 79 F HN 0.140 nan 8.300 nan 0.000 0.497 80 G N -0.778 107.901 108.800 -0.201 0.000 2.394 80 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.215 80 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.215 80 G C 1.771 176.536 174.900 -0.226 0.000 1.165 80 G CA 0.826 45.769 45.100 -0.263 0.000 0.784 80 G HN 0.427 nan 8.290 nan 0.000 0.535 81 S N 0.814 116.406 115.700 -0.179 0.000 2.351 81 S HA -0.093 4.376 4.470 -0.002 0.000 0.220 81 S C 2.264 176.786 174.600 -0.130 0.000 1.035 81 S CA 1.069 59.192 58.200 -0.128 0.000 1.031 81 S CB -0.343 62.782 63.200 -0.124 0.000 0.928 81 S HN 0.349 nan 8.310 nan 0.000 0.433 82 I N 1.014 121.493 120.570 -0.153 0.000 2.185 82 I HA -0.231 3.938 4.170 -0.002 0.000 0.246 82 I C 2.360 178.374 176.117 -0.172 0.000 1.088 82 I CA 1.035 62.252 61.300 -0.139 0.000 1.347 82 I CB -0.312 37.616 38.000 -0.121 0.000 1.041 82 I HN 0.222 nan 8.210 nan 0.000 0.415 83 L N 0.875 121.906 121.223 -0.320 0.000 2.044 83 L HA -0.028 4.311 4.340 -0.002 0.000 0.205 83 L C 2.366 179.243 176.870 0.011 0.000 1.075 83 L CA 2.234 56.901 54.840 -0.288 0.000 0.747 83 L CB -1.261 40.433 42.059 -0.608 0.000 0.903 83 L HN 0.171 nan 8.230 nan 0.000 0.435 84 G N -2.051 106.739 108.800 -0.017 0.000 2.432 84 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.219 84 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.219 84 G C 1.447 176.396 174.900 0.081 0.000 1.135 84 G CA 1.167 46.305 45.100 0.064 0.000 0.767 84 G HN 0.426 nan 8.290 nan 0.000 0.550 85 T N -0.242 114.322 114.554 0.016 0.000 2.701 85 T HA -0.091 4.258 4.350 -0.002 0.000 0.263 85 T C 1.976 176.669 174.700 -0.012 0.000 1.040 85 T CA 1.469 63.569 62.100 -0.001 0.000 1.147 85 T CB -0.375 68.478 68.868 -0.026 0.000 0.865 85 T HN 0.602 nan 8.240 nan 0.000 0.426 86 H N 0.217 119.206 119.070 -0.135 0.000 2.330 86 H HA -0.194 4.361 4.556 -0.002 0.000 0.290 86 H C 1.837 177.013 175.328 -0.253 0.000 1.111 86 H CA 2.195 58.098 56.048 -0.241 0.000 1.226 86 H CB -0.482 29.062 29.762 -0.364 0.000 1.355 86 H HN 0.373 nan 8.280 nan 0.000 0.485 87 F N 0.278 120.280 119.950 0.087 0.000 2.102 87 F HA -0.118 4.408 4.527 -0.002 0.000 0.298 87 F C 2.567 178.382 175.800 0.026 0.000 1.105 87 F CA 1.532 59.597 58.000 0.108 0.000 1.239 87 F CB -0.401 38.635 39.000 0.061 0.000 0.991 87 F HN 0.343 nan 8.300 nan 0.000 0.474 88 I N -2.418 118.222 120.570 0.117 0.000 2.761 88 I HA -0.046 4.123 4.170 -0.002 0.000 0.261 88 I C 1.950 178.062 176.117 -0.009 0.000 1.198 88 I CA 1.226 62.555 61.300 0.049 0.000 1.482 88 I CB -0.553 37.468 38.000 0.034 0.000 1.100 88 I HN 0.074 nan 8.210 nan 0.000 0.445 89 E N 1.889 122.035 120.200 -0.090 0.000 2.051 89 E HA -0.191 4.158 4.350 -0.002 0.000 0.189 89 E C 2.121 178.582 176.600 -0.233 0.000 0.979 89 E CA 1.054 57.368 56.400 -0.143 0.000 0.803 89 E CB 0.098 29.693 29.700 -0.175 0.000 0.761 89 E HN 0.509 nan 8.360 nan 0.000 0.451 90 K N -0.898 119.253 120.400 -0.415 0.000 2.305 90 K HA -0.027 4.292 4.320 -0.002 0.000 0.199 90 K C -0.518 175.697 176.600 -0.641 0.000 1.047 90 K CA 0.578 56.503 56.287 -0.603 0.000 0.976 90 K CB 0.139 32.074 32.500 -0.942 0.000 0.765 90 K HN 0.017 nan 8.250 nan 0.000 0.474 91 Y N 1.173 121.426 120.300 -0.078 0.000 2.335 91 Y HA 0.296 4.845 4.550 -0.002 0.000 0.338 91 Y C 0.696 176.616 175.900 0.033 0.000 0.977 91 Y CA -1.156 56.958 58.100 0.023 0.000 1.114 91 Y CB 1.450 39.924 38.460 0.024 0.000 1.182 91 Y HN -0.049 nan 8.280 nan 0.000 0.463 92 N N 1.303 120.145 118.700 0.236 0.000 2.069 92 N HA -0.212 4.527 4.740 -0.002 0.000 0.191 92 N C 1.558 177.180 175.510 0.187 0.000 1.031 92 N CA 1.777 54.944 53.050 0.194 0.000 0.852 92 N CB -0.290 38.307 38.487 0.182 0.000 1.018 92 N HN 0.782 nan 8.380 nan 0.000 0.423 93 H N -0.265 118.802 119.070 -0.004 0.000 2.543 93 H HA 0.177 4.732 4.556 -0.002 0.000 0.269 93 H C 0.038 175.088 175.328 -0.464 0.000 1.005 93 H CA -0.057 55.906 56.048 -0.143 0.000 1.146 93 H CB -0.164 29.596 29.762 -0.003 0.000 1.353 93 H HN 0.053 nan 8.280 nan 0.000 0.595 94 I N 2.272 122.435 120.570 -0.678 0.000 2.354 94 I HA 0.131 4.300 4.170 -0.002 0.000 0.292 94 I C 0.317 176.119 176.117 -0.525 0.000 0.989 94 I CA -0.602 60.354 61.300 -0.573 0.000 1.188 94 I CB 1.477 39.302 38.000 -0.292 0.000 1.342 94 I HN 0.249 nan 8.210 nan 0.000 0.457 95 H N 4.061 123.109 119.070 -0.037 0.000 3.170 95 H HA 0.530 5.085 4.556 -0.002 0.000 0.264 95 H C 0.178 175.475 175.328 -0.053 0.000 1.113 95 H CA -0.017 56.017 56.048 -0.023 0.000 1.194 95 H CB 1.496 31.256 29.762 -0.004 0.000 1.553 95 H HN 0.635 nan 8.280 nan 0.000 0.538 96 A N 0.865 123.660 122.820 -0.043 0.000 2.488 96 A HA 0.738 5.057 4.320 -0.002 0.000 0.298 96 A C -1.100 176.292 177.584 -0.320 0.000 1.044 96 A CA -0.162 51.759 52.037 -0.194 0.000 0.693 96 A CB 1.361 20.241 19.000 -0.200 0.000 1.272 96 A HN 0.203 nan 8.150 nan 0.000 0.402 97 A N 2.394 124.982 122.820 -0.388 0.000 2.343 97 A HA 0.764 5.083 4.320 -0.002 0.000 0.316 97 A C -0.935 176.325 177.584 -0.541 0.000 1.104 97 A CA -0.563 51.235 52.037 -0.399 0.000 0.768 97 A CB 0.722 19.626 19.000 -0.161 0.000 1.213 97 A HN 0.833 nan 8.150 nan 0.000 0.456 98 H N 1.993 120.982 119.070 -0.136 0.000 2.551 98 H HA 0.449 5.004 4.556 -0.002 0.000 0.321 98 H C -1.060 174.186 175.328 -0.136 0.000 1.028 98 H CA -0.436 55.545 56.048 -0.113 0.000 1.215 98 H CB 1.422 31.125 29.762 -0.100 0.000 1.414 98 H HN 0.310 nan 8.280 nan 0.000 0.480 99 V N 4.061 123.963 119.914 -0.021 0.000 2.417 99 V HA 0.151 4.270 4.120 -0.002 0.000 0.291 99 V C 0.163 176.225 176.094 -0.054 0.000 1.024 99 V CA -0.741 61.516 62.300 -0.071 0.000 0.861 99 V CB 1.688 33.446 31.823 -0.109 0.000 0.985 99 V HN 0.672 nan 8.190 nan 0.000 0.436 100 N N 3.924 122.589 118.700 -0.057 0.000 2.362 100 N HA 0.738 5.477 4.740 -0.002 0.000 0.298 100 N C -1.255 174.226 175.510 -0.048 0.000 1.048 100 N CA -0.402 52.615 53.050 -0.055 0.000 0.858 100 N CB 1.395 39.850 38.487 -0.054 0.000 1.218 100 N HN 0.612 nan 8.380 nan 0.000 0.488 101 I N 2.300 122.837 120.570 -0.055 0.000 2.569 101 I HA 0.352 4.521 4.170 -0.002 0.000 0.290 101 I C -0.985 175.074 176.117 -0.096 0.000 1.088 101 I CA -1.022 60.250 61.300 -0.047 0.000 1.047 101 I CB 2.107 40.101 38.000 -0.010 0.000 1.237 101 I HN 0.121 nan 8.210 nan 0.000 0.421 102 V N 4.781 124.614 119.914 -0.135 0.000 2.417 102 V HA 0.379 4.498 4.120 -0.002 0.000 0.291 102 V C -0.465 175.389 176.094 -0.399 0.000 1.024 102 V CA -0.457 61.698 62.300 -0.240 0.000 0.861 102 V CB 1.681 33.368 31.823 -0.227 0.000 0.985 102 V HN 0.803 nan 8.190 nan 0.000 0.436 103 C N 4.240 123.313 119.300 -0.380 0.000 2.322 103 C HA 0.579 5.038 4.460 -0.002 0.000 0.324 103 C C 0.132 174.876 174.990 -0.409 0.000 1.284 103 C CA -0.888 57.920 59.018 -0.349 0.000 1.606 103 C CB -0.001 27.613 27.740 -0.210 0.000 2.251 103 C HN 0.908 nan 8.230 nan 0.000 0.502 104 H N 0.890 119.906 119.070 -0.089 0.000 2.467 104 H HA 0.414 4.969 4.556 -0.002 0.000 0.331 104 H C 0.092 175.278 175.328 -0.237 0.000 1.120 104 H CA -0.364 55.577 56.048 -0.179 0.000 1.270 104 H CB 0.770 30.402 29.762 -0.216 0.000 1.466 104 H HN 0.513 nan 8.280 nan 0.000 0.504 105 R N 2.386 122.797 120.500 -0.148 0.000 2.401 105 R HA 0.053 4.392 4.340 -0.002 0.000 0.299 105 R C -0.919 175.211 176.300 -0.284 0.000 1.064 105 R CA 0.193 56.209 56.100 -0.139 0.000 1.000 105 R CB 0.566 30.840 30.300 -0.043 0.000 0.973 105 R HN 0.636 nan 8.270 nan 0.000 0.438 106 W N 2.364 123.670 121.300 0.009 0.000 2.483 106 W HA 0.193 4.852 4.660 -0.002 0.000 0.291 106 W C -0.440 176.135 176.519 0.094 0.000 0.997 106 W CA -0.678 56.671 57.345 0.006 0.000 1.591 106 W CB 1.810 31.136 29.460 -0.224 0.000 1.434 106 W HN 0.454 nan 8.180 nan 0.000 0.420 107 T N 2.314 117.105 114.554 0.394 0.000 2.910 107 T HA 0.210 4.559 4.350 -0.002 0.000 0.293 107 T C 0.366 175.322 174.700 0.428 0.000 1.015 107 T CA -0.486 61.813 62.100 0.333 0.000 1.094 107 T CB 0.916 69.912 68.868 0.214 0.000 0.968 107 T HN 0.223 nan 8.240 nan 0.000 0.521 108 R N 2.544 123.248 120.500 0.340 0.000 2.489 108 R HA 0.193 4.532 4.340 -0.002 0.000 0.287 108 R C 0.221 176.541 176.300 0.032 0.000 1.053 108 R CA -0.156 56.032 56.100 0.146 0.000 1.036 108 R CB 0.241 30.605 30.300 0.106 0.000 0.966 108 R HN 0.610 nan 8.270 nan 0.000 0.432 109 M N 2.832 122.372 119.600 -0.101 0.000 2.238 109 M HA 0.018 4.497 4.480 -0.002 0.000 0.347 109 M C -0.387 175.896 176.300 -0.028 0.000 1.173 109 M CA 0.418 55.680 55.300 -0.062 0.000 1.147 109 M CB 0.691 33.207 32.600 -0.140 0.000 1.547 109 M HN 0.409 nan 8.290 nan 0.000 0.455 110 D N 3.398 123.796 120.400 -0.004 0.000 2.359 110 D HA 0.312 4.951 4.640 -0.002 0.000 0.230 110 D C -0.794 175.505 176.300 -0.002 0.000 1.118 110 D CA -0.088 53.915 54.000 0.005 0.000 0.844 110 D CB 0.699 41.508 40.800 0.015 0.000 1.059 110 D HN 0.206 nan 8.370 nan 0.000 0.493 111 I N 3.112 123.687 120.570 0.007 0.000 2.337 111 I HA 0.141 4.310 4.170 -0.002 0.000 0.285 111 I C 0.058 176.180 176.117 0.009 0.000 1.041 111 I CA -0.751 60.553 61.300 0.006 0.000 1.199 111 I CB 0.450 38.468 38.000 0.029 0.000 1.370 111 I HN 0.308 nan 8.210 nan 0.000 0.470 112 D N 4.848 125.251 120.400 0.004 0.000 2.739 112 D HA -0.155 4.484 4.640 -0.002 0.000 0.240 112 D C 1.210 177.512 176.300 0.003 0.000 1.114 112 D CA 1.154 55.156 54.000 0.003 0.000 0.695 112 D CB -1.024 39.777 40.800 0.002 0.000 1.078 112 D HN 1.026 nan 8.370 nan 0.000 0.434 113 G N 0.387 109.191 108.800 0.006 0.000 2.449 113 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.304 113 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.304 113 G C 0.255 175.157 174.900 0.003 0.000 0.962 113 G CA 1.210 46.314 45.100 0.007 0.000 0.943 113 G HN 0.475 nan 8.290 nan 0.000 0.514 114 K N 0.392 120.791 120.400 -0.000 0.000 2.274 114 K HA 0.459 4.779 4.320 -0.002 0.000 0.262 114 K C -2.374 174.221 176.600 -0.009 0.000 0.961 114 K CA -2.203 54.078 56.287 -0.010 0.000 0.833 114 K CB 1.937 34.422 32.500 -0.026 0.000 1.102 114 K HN -0.069 nan 8.250 nan 0.000 0.436 115 P HA -0.100 nan 4.420 nan 0.000 0.265 115 P C -1.020 176.255 177.300 -0.043 0.000 1.193 115 P CA 0.163 63.257 63.100 -0.010 0.000 0.765 115 P CB 0.403 32.102 31.700 -0.002 0.000 0.823 116 H N 5.114 124.087 119.070 -0.162 0.000 2.527 116 H HA 0.170 4.725 4.556 -0.002 0.000 0.321 116 H C -1.595 173.546 175.328 -0.312 0.000 1.087 116 H CA -1.984 53.912 56.048 -0.253 0.000 1.337 116 H CB 1.173 30.745 29.762 -0.318 0.000 1.440 116 H HN 0.239 nan 8.280 nan 0.000 0.490 117 P HA -0.116 nan 4.420 nan 0.000 0.219 117 P C 0.261 177.523 177.300 -0.065 0.000 1.146 117 P CA 1.555 64.492 63.100 -0.271 0.000 0.808 117 P CB 0.150 31.677 31.700 -0.288 0.000 0.779 118 H N -5.026 114.088 119.070 0.072 0.000 3.192 118 H HA 0.452 5.007 4.556 -0.002 0.000 0.247 118 H C -0.768 174.348 175.328 -0.353 0.000 1.203 118 H CA -0.297 55.716 56.048 -0.058 0.000 0.973 118 H CB -0.048 29.758 29.762 0.072 0.000 2.500 118 H HN -0.167 nan 8.280 nan 0.000 0.678 119 S N 0.847 116.066 115.700 -0.801 0.000 2.542 119 S HA 0.702 5.171 4.470 -0.002 0.000 0.293 119 S C -1.031 172.909 174.600 -1.100 0.000 1.089 119 S CA -0.500 57.232 58.200 -0.780 0.000 0.961 119 S CB 1.798 64.620 63.200 -0.630 0.000 1.062 119 S HN 0.251 nan 8.310 nan 0.000 0.483 120 F N 0.995 120.912 119.950 -0.056 0.000 2.613 120 F HA 0.650 5.176 4.527 -0.002 0.000 0.310 120 F C -0.379 175.559 175.800 0.229 0.000 1.085 120 F CA -0.921 57.131 58.000 0.085 0.000 0.945 120 F CB 1.358 40.398 39.000 0.067 0.000 1.298 120 F HN 0.444 nan 8.300 nan 0.000 0.455 121 I N 1.555 122.438 120.570 0.522 0.000 2.608 121 I HA 0.551 4.720 4.170 -0.002 0.000 0.295 121 I C -0.580 175.776 176.117 0.398 0.000 1.049 121 I CA -1.126 60.436 61.300 0.437 0.000 1.063 121 I CB 1.624 39.752 38.000 0.212 0.000 1.248 121 I HN 0.618 nan 8.210 nan 0.000 0.424 122 R N 5.366 125.965 120.500 0.165 0.000 2.609 122 R HA 0.088 4.427 4.340 -0.002 0.000 0.271 122 R C 0.430 176.712 176.300 -0.031 0.000 1.403 122 R CA -0.072 55.916 56.100 -0.186 0.000 1.138 122 R CB -0.329 29.751 30.300 -0.366 0.000 1.142 122 R HN 0.655 nan 8.270 nan 0.000 0.559 123 D N 0.475 120.889 120.400 0.023 0.000 2.336 123 D HA 0.008 4.647 4.640 -0.002 0.000 0.229 123 D C -0.426 175.886 176.300 0.021 0.000 1.061 123 D CA 0.009 54.035 54.000 0.043 0.000 0.875 123 D CB 0.270 41.116 40.800 0.077 0.000 0.904 123 D HN 0.269 nan 8.370 nan 0.000 0.525 124 S N -0.907 114.787 115.700 -0.010 0.000 2.586 124 S HA 0.112 4.581 4.470 -0.002 0.000 0.277 124 S C -0.347 174.240 174.600 -0.023 0.000 1.131 124 S CA -0.525 57.673 58.200 -0.002 0.000 0.848 124 S CB 1.533 64.749 63.200 0.028 0.000 1.091 124 S HN -0.152 nan 8.310 nan 0.000 0.453 125 E N 1.450 121.641 120.200 -0.014 0.000 2.511 125 E HA 0.044 4.393 4.350 -0.002 0.000 0.196 125 E C 0.541 177.148 176.600 0.011 0.000 1.066 125 E CA 0.156 56.549 56.400 -0.012 0.000 0.871 125 E CB -0.078 29.615 29.700 -0.011 0.000 0.863 125 E HN 0.676 nan 8.360 nan 0.000 0.520 126 E N 1.787 122.002 120.200 0.026 0.000 2.452 126 E HA -0.059 4.290 4.350 -0.002 0.000 0.261 126 E C -0.347 176.285 176.600 0.053 0.000 0.987 126 E CA 0.231 56.662 56.400 0.051 0.000 0.926 126 E CB 0.497 30.248 29.700 0.085 0.000 0.934 126 E HN -0.261 nan 8.360 nan 0.000 0.452 127 K N 3.693 124.121 120.400 0.047 0.000 2.156 127 K HA 0.367 4.686 4.320 -0.002 0.000 0.250 127 K C -0.330 176.300 176.600 0.051 0.000 0.955 127 K CA -0.802 55.487 56.287 0.004 0.000 0.855 127 K CB 1.607 34.080 32.500 -0.045 0.000 1.101 127 K HN 0.505 nan 8.250 nan 0.000 0.434 128 R N 1.576 122.054 120.500 -0.036 0.000 2.338 128 R HA 0.323 4.662 4.340 -0.002 0.000 0.317 128 R C -1.024 175.208 176.300 -0.112 0.000 0.968 128 R CA -0.247 55.823 56.100 -0.050 0.000 0.849 128 R CB 0.602 30.737 30.300 -0.275 0.000 1.128 128 R HN 0.713 nan 8.270 nan 0.000 0.448 129 N N 1.868 120.508 118.700 -0.100 0.000 2.321 129 N HA 0.483 5.222 4.740 -0.002 0.000 0.290 129 N C -1.554 173.866 175.510 -0.150 0.000 1.212 129 N CA -0.953 52.018 53.050 -0.132 0.000 0.767 129 N CB 2.531 40.943 38.487 -0.124 0.000 1.494 129 N HN 0.341 nan 8.380 nan 0.000 0.479 130 V N -2.022 117.814 119.914 -0.131 0.000 2.735 130 V HA 0.553 4.672 4.120 -0.002 0.000 0.310 130 V C -0.835 175.198 176.094 -0.102 0.000 1.061 130 V CA -0.778 61.445 62.300 -0.128 0.000 0.913 130 V CB 1.849 33.596 31.823 -0.126 0.000 1.005 130 V HN 0.653 nan 8.190 nan 0.000 0.428 131 Q N 1.943 121.688 119.800 -0.092 0.000 2.307 131 Q HA 0.714 5.053 4.340 -0.002 0.000 0.262 131 Q C -1.664 174.318 176.000 -0.030 0.000 0.961 131 Q CA -0.582 55.186 55.803 -0.059 0.000 0.882 131 Q CB 2.181 30.883 28.738 -0.060 0.000 1.264 131 Q HN 0.814 nan 8.270 nan 0.000 0.446 132 V N 4.467 124.368 119.914 -0.022 0.000 2.443 132 V HA 0.261 4.380 4.120 -0.002 0.000 0.293 132 V C -0.952 175.155 176.094 0.023 0.000 1.021 132 V CA -0.785 61.509 62.300 -0.011 0.000 0.848 132 V CB 1.854 33.643 31.823 -0.058 0.000 0.998 132 V HN 0.732 nan 8.190 nan 0.000 0.424 133 D N 4.071 124.504 120.400 0.056 0.000 2.329 133 D HA 0.408 5.047 4.640 -0.002 0.000 0.232 133 D C -0.505 175.802 176.300 0.011 0.000 1.088 133 D CA -0.104 53.942 54.000 0.076 0.000 0.835 133 D CB 2.434 43.335 40.800 0.168 0.000 1.078 133 D HN 0.250 nan 8.370 nan 0.000 0.495 134 V N 3.126 123.001 119.914 -0.064 0.000 2.293 134 V HA 0.222 4.341 4.120 -0.002 0.000 0.275 134 V C 0.200 176.254 176.094 -0.068 0.000 1.021 134 V CA -0.734 61.540 62.300 -0.043 0.000 0.815 134 V CB 1.464 33.264 31.823 -0.038 0.000 1.025 134 V HN 0.238 nan 8.190 nan 0.000 0.448 135 V N 3.601 123.505 119.914 -0.018 0.000 2.435 135 V HA 0.351 4.470 4.120 -0.002 0.000 0.290 135 V C 0.382 176.489 176.094 0.023 0.000 1.030 135 V CA -0.804 61.495 62.300 -0.001 0.000 0.881 135 V CB 1.754 33.590 31.823 0.022 0.000 0.983 135 V HN 0.887 nan 8.190 nan 0.000 0.445 136 E N 2.771 122.997 120.200 0.043 0.000 2.417 136 E HA 0.330 4.679 4.350 -0.002 0.000 0.261 136 E C 1.317 177.932 176.600 0.024 0.000 1.000 136 E CA 1.094 57.524 56.400 0.050 0.000 0.919 136 E CB 0.388 30.148 29.700 0.099 0.000 0.955 136 E HN 1.059 nan 8.360 nan 0.000 0.455 137 G N 4.370 113.182 108.800 0.020 0.000 2.212 137 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.266 137 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.266 137 G C 0.749 175.659 174.900 0.016 0.000 0.978 137 G CA 0.614 45.721 45.100 0.012 0.000 0.632 137 G HN 0.585 nan 8.290 nan 0.000 0.537 138 K N 0.805 121.218 120.400 0.021 0.000 2.358 138 K HA 0.421 4.740 4.320 -0.002 0.000 0.200 138 K C 1.657 178.279 176.600 0.036 0.000 1.030 138 K CA 0.620 56.922 56.287 0.025 0.000 1.097 138 K CB 0.919 33.433 32.500 0.024 0.000 0.862 138 K HN 1.420 nan 8.250 nan 0.000 0.534 139 G N 2.469 111.294 108.800 0.042 0.000 2.552 139 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.265 139 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.265 139 G C -0.381 174.560 174.900 0.068 0.000 1.234 139 G CA -0.358 44.780 45.100 0.062 0.000 0.944 139 G HN 0.210 nan 8.290 nan 0.000 0.568 140 I N 1.661 122.297 120.570 0.110 0.000 2.411 140 I HA 0.312 4.481 4.170 -0.002 0.000 0.284 140 I C -1.132 175.073 176.117 0.146 0.000 1.012 140 I CA -0.621 60.755 61.300 0.126 0.000 1.119 140 I CB 1.809 39.906 38.000 0.161 0.000 1.261 140 I HN 0.293 nan 8.210 nan 0.000 0.448 141 D N 8.146 128.606 120.400 0.100 0.000 2.232 141 D HA 0.520 5.159 4.640 -0.002 0.000 0.242 141 D C -0.247 176.126 176.300 0.123 0.000 1.093 141 D CA 0.009 54.069 54.000 0.100 0.000 0.845 141 D CB 2.345 43.184 40.800 0.066 0.000 1.124 141 D HN 0.300 nan 8.370 nan 0.000 0.467 142 I N 1.759 122.447 120.570 0.196 0.000 2.447 142 I HA 0.196 4.365 4.170 -0.002 0.000 0.287 142 I C -0.084 176.210 176.117 0.295 0.000 1.023 142 I CA -0.869 60.557 61.300 0.210 0.000 1.083 142 I CB 1.656 39.798 38.000 0.236 0.000 1.245 142 I HN -0.136 nan 8.210 nan 0.000 0.434 143 K N 3.826 124.288 120.400 0.103 0.000 2.253 143 K HA 0.432 4.751 4.320 -0.002 0.000 0.277 143 K C -0.505 176.004 176.600 -0.151 0.000 1.053 143 K CA -0.035 56.231 56.287 -0.035 0.000 0.892 143 K CB 1.419 33.867 32.500 -0.086 0.000 1.102 143 K HN 0.442 nan 8.250 nan 0.000 0.469 144 S N 1.201 116.680 115.700 -0.368 0.000 2.608 144 S HA 0.696 5.165 4.470 -0.002 0.000 0.291 144 S C -0.939 172.915 174.600 -1.244 0.000 1.146 144 S CA -0.660 57.167 58.200 -0.622 0.000 1.043 144 S CB 1.102 63.950 63.200 -0.588 0.000 1.037 144 S HN 0.708 nan 8.310 nan 0.000 0.520 145 S N 1.138 116.306 115.700 -0.888 0.000 2.611 145 S HA 0.719 5.188 4.470 -0.002 0.000 0.268 145 S C -1.670 172.834 174.600 -0.160 0.000 1.156 145 S CA -1.071 56.671 58.200 -0.764 0.000 0.817 145 S CB 0.551 63.508 63.200 -0.405 0.000 1.122 145 S HN 0.654 nan 8.310 nan 0.000 0.466 146 L N -0.484 120.786 121.223 0.080 0.000 2.365 146 L HA 1.017 5.356 4.340 -0.002 0.000 0.273 146 L C -0.395 176.533 176.870 0.097 0.000 1.000 146 L CA -0.501 54.477 54.840 0.231 0.000 0.819 146 L CB 1.828 44.125 42.059 0.397 0.000 1.284 146 L HN 1.017 nan 8.230 nan 0.000 0.418 147 S N -0.082 115.663 115.700 0.076 0.000 2.618 147 S HA 0.861 5.330 4.470 -0.002 0.000 0.277 147 S C 0.431 175.052 174.600 0.035 0.000 1.138 147 S CA -0.306 57.915 58.200 0.035 0.000 0.844 147 S CB 1.285 64.484 63.200 -0.002 0.000 1.127 147 S HN 2.194 nan 8.310 nan 0.000 0.474 148 G N -0.311 108.498 108.800 0.016 0.000 2.160 148 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.244 148 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.244 148 G C -0.446 174.458 174.900 0.008 0.000 1.022 148 G CA 0.210 45.314 45.100 0.008 0.000 0.741 148 G HN 1.263 nan 8.290 nan 0.000 0.508 149 L N 1.623 122.848 121.223 0.004 0.000 2.265 149 L HA 0.803 5.142 4.340 -0.002 0.000 0.288 149 L C 0.094 176.929 176.870 -0.059 0.000 1.058 149 L CA -0.123 54.708 54.840 -0.014 0.000 0.809 149 L CB 1.509 43.564 42.059 -0.007 0.000 1.179 149 L HN 0.085 nan 8.230 nan 0.000 0.429 150 T N 5.512 120.025 114.554 -0.069 0.000 2.812 150 T HA 0.724 5.073 4.350 -0.002 0.000 0.282 150 T C -0.653 173.968 174.700 -0.132 0.000 0.990 150 T CA -0.380 61.664 62.100 -0.093 0.000 0.960 150 T CB 1.412 70.251 68.868 -0.047 0.000 0.948 150 T HN 0.591 nan 8.240 nan 0.000 0.438 151 V N 1.605 121.387 119.914 -0.219 0.000 3.160 151 V HA 0.924 5.043 4.120 -0.002 0.000 0.310 151 V C -1.260 174.739 176.094 -0.159 0.000 1.181 151 V CA -1.209 60.934 62.300 -0.260 0.000 1.047 151 V CB 2.142 33.597 31.823 -0.613 0.000 1.068 151 V HN 0.848 nan 8.190 nan 0.000 0.441 152 L N 1.555 122.784 121.223 0.012 0.000 2.472 152 L HA 0.777 5.116 4.340 -0.002 0.000 0.260 152 L C -1.034 175.966 176.870 0.217 0.000 0.963 152 L CA -0.441 54.450 54.840 0.084 0.000 0.829 152 L CB 2.086 44.098 42.059 -0.078 0.000 1.348 152 L HN 1.063 nan 8.230 nan 0.000 0.408 153 K N 1.205 121.702 120.400 0.161 0.000 2.422 153 K HA 0.495 4.814 4.320 -0.002 0.000 0.251 153 K C -0.238 176.296 176.600 -0.109 0.000 0.933 153 K CA -0.258 56.025 56.287 -0.007 0.000 0.798 153 K CB 1.969 34.382 32.500 -0.146 0.000 1.238 153 K HN 0.526 nan 8.250 nan 0.000 0.428 154 S N 0.558 116.190 115.700 -0.113 0.000 2.558 154 S HA 0.013 4.482 4.470 -0.002 0.000 0.217 154 S C 0.662 175.200 174.600 -0.102 0.000 0.975 154 S CA 0.381 58.493 58.200 -0.147 0.000 0.912 154 S CB -0.010 63.117 63.200 -0.122 0.000 0.776 154 S HN 0.783 nan 8.310 nan 0.000 0.526 155 T N 0.491 114.998 114.554 -0.078 0.000 2.648 155 T HA 0.433 4.782 4.350 -0.002 0.000 0.304 155 T C -1.575 173.094 174.700 -0.052 0.000 1.312 155 T CA -0.455 61.622 62.100 -0.037 0.000 1.023 155 T CB 0.352 69.218 68.868 -0.004 0.000 1.612 155 T HN 0.037 nan 8.240 nan 0.000 0.487 156 N N 0.289 118.982 118.700 -0.012 0.000 2.756 156 N HA -0.107 4.632 4.740 -0.002 0.000 0.248 156 N C -1.199 174.283 175.510 -0.045 0.000 1.062 156 N CA 1.328 54.365 53.050 -0.021 0.000 0.696 156 N CB -1.294 37.156 38.487 -0.062 0.000 0.946 156 N HN 0.592 nan 8.380 nan 0.000 0.548 157 S N -0.549 115.150 115.700 -0.002 0.000 2.546 157 S HA 0.682 5.151 4.470 -0.002 0.000 0.272 157 S C -1.079 173.566 174.600 0.074 0.000 1.140 157 S CA -0.603 57.597 58.200 0.001 0.000 0.920 157 S CB 1.188 64.364 63.200 -0.040 0.000 1.083 157 S HN 0.229 nan 8.310 nan 0.000 0.476 158 Q N 1.640 121.500 119.800 0.100 0.000 2.528 158 Q HA 0.742 5.081 4.340 -0.002 0.000 0.289 158 Q C -1.753 174.361 176.000 0.191 0.000 1.091 158 Q CA -0.676 55.209 55.803 0.136 0.000 0.797 158 Q CB 2.093 30.949 28.738 0.197 0.000 1.466 158 Q HN 0.561 nan 8.270 nan 0.000 0.436 159 F N 2.514 122.424 119.950 -0.066 0.000 2.915 159 F HA 0.618 5.144 4.527 -0.001 0.000 0.350 159 F C -2.083 173.728 175.800 0.019 0.000 1.248 159 F CA -0.432 57.531 58.000 -0.062 0.000 1.084 159 F CB 0.922 39.926 39.000 0.007 0.000 1.391 159 F HN 0.627 nan 8.300 nan 0.000 0.548 160 W N 3.417 124.403 121.300 -0.524 0.000 3.025 160 W HA 0.577 5.236 4.660 -0.001 0.000 0.343 160 W C 0.319 176.467 176.519 -0.618 0.000 1.246 160 W CA -1.355 55.569 57.345 -0.702 0.000 1.178 160 W CB 1.049 29.934 29.460 -0.958 0.000 1.463 160 W HN 1.215 nan 8.180 nan 0.000 0.578 161 G N 0.970 109.521 108.800 -0.415 0.000 2.179 161 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.257 161 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.257 161 G C -0.255 174.372 174.900 -0.456 0.000 1.010 161 G CA 0.582 45.492 45.100 -0.315 0.000 0.736 161 G HN 0.921 nan 8.290 nan 0.000 0.513 162 F N -1.332 118.406 119.950 -0.354 0.000 2.352 162 F HA 0.768 5.295 4.527 -0.002 0.000 0.304 162 F C 0.843 176.574 175.800 -0.115 0.000 1.215 162 F CA -1.789 56.057 58.000 -0.258 0.000 1.121 162 F CB 0.498 39.286 39.000 -0.354 0.000 1.329 162 F HN 0.114 nan 8.300 nan 0.000 0.528 163 L N 1.570 122.936 121.223 0.238 0.000 2.349 163 L HA 0.435 4.774 4.340 -0.002 0.000 0.275 163 L C -0.574 176.410 176.870 0.189 0.000 1.115 163 L CA -0.409 54.511 54.840 0.135 0.000 0.820 163 L CB 0.492 42.624 42.059 0.122 0.000 1.135 163 L HN 0.689 nan 8.230 nan 0.000 0.445 164 R N 3.780 124.336 120.500 0.093 0.000 2.439 164 R HA 0.416 4.755 4.340 -0.002 0.000 0.310 164 R C -1.397 174.960 176.300 0.097 0.000 0.955 164 R CA -0.776 55.392 56.100 0.113 0.000 0.853 164 R CB 1.546 31.872 30.300 0.043 0.000 1.171 164 R HN 0.724 nan 8.270 nan 0.000 0.449 165 D N 0.630 121.104 120.400 0.123 0.000 2.989 165 D HA 0.010 4.649 4.640 -0.002 0.000 0.284 165 D C 0.466 176.804 176.300 0.064 0.000 1.212 165 D CA -0.636 53.426 54.000 0.103 0.000 1.055 165 D CB 0.131 41.025 40.800 0.157 0.000 1.351 165 D HN 0.355 nan 8.370 nan 0.000 0.611 166 E N -0.694 119.498 120.200 -0.013 0.000 2.479 166 E HA -0.022 4.327 4.350 -0.002 0.000 0.193 166 E C 0.331 176.747 176.600 -0.306 0.000 1.049 166 E CA 0.262 56.569 56.400 -0.155 0.000 0.870 166 E CB -0.538 29.040 29.700 -0.204 0.000 0.944 166 E HN 0.536 nan 8.360 nan 0.000 0.492 167 Y N 1.025 121.345 120.300 0.033 0.000 2.457 167 Y HA 0.235 4.784 4.550 -0.001 0.000 0.263 167 Y C 0.490 176.413 175.900 0.039 0.000 1.164 167 Y CA 0.146 58.265 58.100 0.031 0.000 1.274 167 Y CB 0.708 39.185 38.460 0.029 0.000 1.097 167 Y HN -0.159 nan 8.280 nan 0.000 0.523 168 T N -0.259 114.388 114.554 0.155 0.000 2.824 168 T HA 0.325 4.674 4.350 -0.002 0.000 0.280 168 T C 0.960 175.725 174.700 0.107 0.000 0.995 168 T CA -0.129 62.062 62.100 0.151 0.000 1.009 168 T CB 1.475 70.459 68.868 0.194 0.000 0.955 168 T HN 0.295 nan 8.240 nan 0.000 0.452 169 T N -0.249 114.362 114.554 0.095 0.000 3.080 169 T HA 0.220 4.569 4.350 -0.002 0.000 0.280 169 T C 0.342 175.090 174.700 0.081 0.000 0.926 169 T CA -0.443 61.698 62.100 0.068 0.000 0.883 169 T CB -0.143 68.744 68.868 0.032 0.000 1.194 169 T HN 0.320 nan 8.240 nan 0.000 0.541 170 L N 2.843 124.129 121.223 0.106 0.000 2.462 170 L HA 0.524 4.863 4.340 -0.002 0.000 0.272 170 L C 0.217 177.228 176.870 0.234 0.000 1.166 170 L CA -0.171 54.732 54.840 0.106 0.000 0.880 170 L CB 0.458 42.524 42.059 0.011 0.000 1.142 170 L HN 0.028 nan 8.230 nan 0.000 0.473 171 K N 3.655 124.152 120.400 0.162 0.000 2.326 171 K HA 0.185 4.504 4.320 -0.002 0.000 0.275 171 K C -0.299 176.444 176.600 0.238 0.000 1.018 171 K CA 0.053 56.443 56.287 0.172 0.000 0.962 171 K CB 0.488 33.057 32.500 0.116 0.000 0.953 171 K HN 0.688 nan 8.250 nan 0.000 0.475 172 E N 0.883 121.192 120.200 0.182 0.000 2.349 172 E HA 0.183 4.532 4.350 -0.002 0.000 0.265 172 E C -0.622 175.948 176.600 -0.050 0.000 1.064 172 E CA -0.291 56.137 56.400 0.047 0.000 0.886 172 E CB 1.582 31.197 29.700 -0.142 0.000 1.036 172 E HN 0.502 nan 8.360 nan 0.000 0.413 173 T N 1.063 115.465 114.554 -0.253 0.000 2.933 173 T HA 0.251 4.600 4.350 -0.002 0.000 0.305 173 T C -0.739 173.764 174.700 -0.328 0.000 1.092 173 T CA -0.606 61.436 62.100 -0.097 0.000 1.008 173 T CB 0.634 69.579 68.868 0.128 0.000 1.102 173 T HN 0.566 nan 8.240 nan 0.000 0.469 174 W N 1.681 123.089 121.300 0.181 0.000 2.998 174 W HA 0.305 4.964 4.660 -0.001 0.000 0.336 174 W C 0.021 176.624 176.519 0.141 0.000 1.112 174 W CA -0.194 57.242 57.345 0.153 0.000 1.682 174 W CB 0.718 30.184 29.460 0.011 0.000 1.065 174 W HN 0.577 nan 8.180 nan 0.000 0.570 175 D N 0.693 121.253 120.400 0.267 0.000 2.855 175 D HA 0.261 4.900 4.640 -0.002 0.000 0.241 175 D C -0.606 175.798 176.300 0.174 0.000 1.277 175 D CA -0.119 53.995 54.000 0.189 0.000 0.918 175 D CB 1.451 42.358 40.800 0.178 0.000 1.462 175 D HN -0.012 nan 8.370 nan 0.000 0.559 176 R N 2.093 122.669 120.500 0.126 0.000 2.764 176 R HA 0.635 4.974 4.340 -0.002 0.000 0.270 176 R C -0.824 175.487 176.300 0.019 0.000 1.014 176 R CA -0.885 55.287 56.100 0.120 0.000 0.904 176 R CB 0.739 31.129 30.300 0.149 0.000 1.236 176 R HN 0.191 nan 8.270 nan 0.000 0.466 177 I N 1.522 122.062 120.570 -0.049 0.000 2.634 177 I HA 0.128 4.297 4.170 -0.002 0.000 0.284 177 I C -0.437 175.639 176.117 -0.069 0.000 1.124 177 I CA -0.438 60.761 61.300 -0.168 0.000 1.417 177 I CB 1.055 38.819 38.000 -0.393 0.000 1.396 177 I HN 0.426 nan 8.210 nan 0.000 0.571 178 L N 6.601 127.783 121.223 -0.069 0.000 2.343 178 L HA 0.554 4.893 4.340 -0.002 0.000 0.278 178 L C -0.547 176.387 176.870 0.107 0.000 0.996 178 L CA 0.398 55.251 54.840 0.023 0.000 0.831 178 L CB 1.494 43.561 42.059 0.013 0.000 1.232 178 L HN 0.558 nan 8.230 nan 0.000 0.413 179 S N 2.911 118.653 115.700 0.069 0.000 2.548 179 S HA 0.892 5.361 4.470 -0.002 0.000 0.286 179 S C -0.950 173.657 174.600 0.013 0.000 1.098 179 S CA -0.215 58.020 58.200 0.058 0.000 0.930 179 S CB 1.632 64.852 63.200 0.034 0.000 1.070 179 S HN 0.839 nan 8.310 nan 0.000 0.480 180 T N 2.035 116.555 114.554 -0.057 0.000 2.886 180 T HA 0.394 4.743 4.350 -0.002 0.000 0.330 180 T C -2.275 172.359 174.700 -0.111 0.000 1.488 180 T CA -0.686 61.367 62.100 -0.080 0.000 1.054 180 T CB 1.170 69.999 68.868 -0.065 0.000 1.348 180 T HN 0.613 nan 8.240 nan 0.000 0.489 181 D N 1.504 121.859 120.400 -0.076 0.000 2.294 181 D HA 0.578 5.217 4.640 -0.002 0.000 0.250 181 D C -0.441 175.830 176.300 -0.049 0.000 1.058 181 D CA -0.250 53.709 54.000 -0.067 0.000 0.950 181 D CB 1.895 42.672 40.800 -0.040 0.000 1.158 181 D HN 0.321 nan 8.370 nan 0.000 0.453 182 V N 1.270 121.164 119.914 -0.033 0.000 2.531 182 V HA 0.203 4.322 4.120 -0.002 0.000 0.301 182 V C -0.491 175.629 176.094 0.042 0.000 1.034 182 V CA -0.727 61.588 62.300 0.025 0.000 0.865 182 V CB 2.063 33.900 31.823 0.025 0.000 0.995 182 V HN 0.448 nan 8.190 nan 0.000 0.424 183 D N 3.700 124.133 120.400 0.054 0.000 2.425 183 D HA 0.702 5.341 4.640 -0.002 0.000 0.240 183 D C -0.609 175.667 176.300 -0.041 0.000 1.080 183 D CA -0.061 53.946 54.000 0.012 0.000 0.836 183 D CB 2.079 42.879 40.800 -0.001 0.000 1.125 183 D HN 0.727 nan 8.370 nan 0.000 0.525 184 A N 2.830 125.595 122.820 -0.091 0.000 2.356 184 A HA 0.683 5.002 4.320 -0.002 0.000 0.310 184 A C -0.545 176.946 177.584 -0.154 0.000 1.075 184 A CA -0.561 51.285 52.037 -0.318 0.000 0.746 184 A CB 1.576 20.300 19.000 -0.458 0.000 1.221 184 A HN 0.374 nan 8.150 nan 0.000 0.443 185 T N 2.385 116.809 114.554 -0.217 0.000 2.841 185 T HA 0.595 4.944 4.350 -0.002 0.000 0.285 185 T C -1.026 173.637 174.700 -0.060 0.000 0.991 185 T CA -0.072 61.882 62.100 -0.243 0.000 0.966 185 T CB 0.558 69.291 68.868 -0.223 0.000 0.962 185 T HN 0.749 nan 8.240 nan 0.000 0.438 186 W N 2.328 123.522 121.300 -0.176 0.000 2.532 186 W HA 0.709 5.368 4.660 -0.002 0.000 0.321 186 W C -0.418 175.940 176.519 -0.268 0.000 1.037 186 W CA -1.177 56.015 57.345 -0.254 0.000 1.220 186 W CB 0.825 30.086 29.460 -0.331 0.000 1.361 186 W HN 0.554 nan 8.180 nan 0.000 0.468 187 Q N 3.409 123.143 119.800 -0.109 0.000 2.340 187 Q HA 0.304 4.643 4.340 -0.002 0.000 0.259 187 Q C -1.056 174.872 176.000 -0.120 0.000 0.964 187 Q CA -0.644 55.095 55.803 -0.107 0.000 0.900 187 Q CB 0.819 29.527 28.738 -0.050 0.000 1.228 187 Q HN 0.645 nan 8.270 nan 0.000 0.449 188 W N 3.660 125.011 121.300 0.086 0.000 2.216 188 W HA 0.162 4.821 4.660 -0.001 0.000 0.326 188 W C 0.610 177.025 176.519 -0.173 0.000 1.319 188 W CA -0.257 57.103 57.345 0.025 0.000 1.213 188 W CB 0.428 29.994 29.460 0.177 0.000 1.171 188 W HN 0.462 nan 8.180 nan 0.000 0.557 189 K N 4.265 124.654 120.400 -0.019 0.000 2.543 189 K HA -0.219 4.101 4.320 -0.002 0.000 0.279 189 K C 0.701 177.038 176.600 -0.438 0.000 1.001 189 K CA -0.071 56.107 56.287 -0.182 0.000 1.088 189 K CB 0.283 32.686 32.500 -0.162 0.000 0.863 189 K HN 0.609 nan 8.250 nan 0.000 0.488 190 N N 3.842 122.387 118.700 -0.260 0.000 2.292 190 N HA -0.118 4.621 4.740 -0.002 0.000 0.258 190 N C -0.977 174.326 175.510 -0.344 0.000 1.261 190 N CA 0.609 53.525 53.050 -0.223 0.000 0.845 190 N CB 0.156 38.598 38.487 -0.075 0.000 1.064 190 N HN 0.235 nan 8.380 nan 0.000 0.471 191 F N 0.478 120.486 119.950 0.096 0.000 2.408 191 F HA 0.208 4.734 4.527 -0.002 0.000 0.325 191 F C 1.827 177.665 175.800 0.063 0.000 1.082 191 F CA -0.699 57.355 58.000 0.088 0.000 1.032 191 F CB 1.333 40.390 39.000 0.095 0.000 1.259 191 F HN 0.549 nan 8.300 nan 0.000 0.503 192 S N -1.028 114.834 115.700 0.270 0.000 2.517 192 S HA 0.605 5.074 4.470 -0.002 0.000 0.214 192 S C 0.572 175.242 174.600 0.115 0.000 0.991 192 S CA 0.284 58.571 58.200 0.145 0.000 0.906 192 S CB -0.046 63.222 63.200 0.113 0.000 0.789 192 S HN 1.100 nan 8.310 nan 0.000 0.513 193 G N 0.131 109.009 108.800 0.130 0.000 2.317 193 G HA2 0.317 4.276 3.960 -0.002 0.000 0.293 193 G HA3 0.317 4.276 3.960 -0.002 0.000 0.293 193 G C -0.125 174.800 174.900 0.042 0.000 1.287 193 G CA -0.399 44.743 45.100 0.069 0.000 0.850 193 G HN 0.112 nan 8.290 nan 0.000 0.515 194 L N -0.391 120.835 121.223 0.005 0.000 2.079 194 L HA -0.142 4.197 4.340 -0.002 0.000 0.210 194 L C 3.046 179.890 176.870 -0.043 0.000 1.081 194 L CA 2.215 57.038 54.840 -0.027 0.000 0.752 194 L CB -0.134 41.905 42.059 -0.033 0.000 0.896 194 L HN 0.704 nan 8.230 nan 0.000 0.433 195 Q N 0.066 119.849 119.800 -0.029 0.000 2.020 195 Q HA -0.269 4.070 4.340 -0.002 0.000 0.202 195 Q C 1.986 177.945 176.000 -0.068 0.000 0.982 195 Q CA 1.993 57.769 55.803 -0.045 0.000 0.838 195 Q CB -0.142 28.579 28.738 -0.029 0.000 0.899 195 Q HN 0.384 nan 8.270 nan 0.000 0.423 196 E N -0.986 119.201 120.200 -0.022 0.000 2.070 196 E HA -0.211 4.138 4.350 -0.002 0.000 0.197 196 E C 1.843 178.351 176.600 -0.153 0.000 1.004 196 E CA 1.661 58.058 56.400 -0.004 0.000 0.805 196 E CB -0.010 29.804 29.700 0.190 0.000 0.744 196 E HN 0.223 nan 8.360 nan 0.000 0.451 197 V N 1.317 121.084 119.914 -0.243 0.000 2.231 197 V HA -0.344 3.775 4.120 -0.002 0.000 0.248 197 V C 2.453 178.417 176.094 -0.216 0.000 1.054 197 V CA 2.410 64.462 62.300 -0.414 0.000 1.015 197 V CB -0.654 31.003 31.823 -0.275 0.000 0.638 197 V HN 0.322 nan 8.190 nan 0.000 0.444 198 R N 0.860 121.272 120.500 -0.145 0.000 2.117 198 R HA -0.187 4.152 4.340 -0.002 0.000 0.243 198 R C 2.482 178.690 176.300 -0.153 0.000 1.143 198 R CA 1.882 57.914 56.100 -0.112 0.000 0.968 198 R CB -0.802 29.443 30.300 -0.092 0.000 0.863 198 R HN 0.715 nan 8.270 nan 0.000 0.444 199 S N -0.277 115.278 115.700 -0.241 0.000 2.481 199 S HA -0.108 4.361 4.470 -0.002 0.000 0.231 199 S C 1.282 175.626 174.600 -0.428 0.000 0.996 199 S CA 0.851 58.858 58.200 -0.320 0.000 0.942 199 S CB -0.232 62.736 63.200 -0.387 0.000 0.768 199 S HN 0.499 nan 8.310 nan 0.000 0.520 200 H N -0.152 118.768 119.070 -0.250 0.000 2.539 200 H HA 0.358 4.913 4.556 -0.002 0.000 0.269 200 H C 1.793 176.841 175.328 -0.466 0.000 0.980 200 H CA 0.271 56.088 56.048 -0.385 0.000 1.152 200 H CB 0.176 29.596 29.762 -0.570 0.000 1.407 200 H HN 0.149 nan 8.280 nan 0.000 0.564 201 V N 2.136 121.975 119.914 -0.126 0.000 2.243 201 V HA -0.316 3.803 4.120 -0.002 0.000 0.258 201 V C -0.466 175.605 176.094 -0.038 0.000 1.073 201 V CA 2.535 64.845 62.300 0.017 0.000 1.069 201 V CB -1.119 30.722 31.823 0.030 0.000 0.681 201 V HN 0.474 nan 8.190 nan 0.000 0.457 202 P HA -0.095 nan 4.420 nan 0.000 0.230 202 P C 1.221 178.506 177.300 -0.024 0.000 1.158 202 P CA 1.101 64.198 63.100 -0.006 0.000 0.769 202 P CB -0.180 31.523 31.700 0.005 0.000 0.807 203 K N -1.296 119.000 120.400 -0.172 0.000 2.283 203 K HA -0.068 4.251 4.320 -0.002 0.000 0.202 203 K C 1.689 178.297 176.600 0.014 0.000 1.048 203 K CA 1.054 57.260 56.287 -0.136 0.000 0.948 203 K CB -0.499 31.844 32.500 -0.261 0.000 0.742 203 K HN 0.189 nan 8.250 nan 0.000 0.458 204 F N 2.321 122.358 119.950 0.146 0.000 2.053 204 F HA -0.134 4.392 4.527 -0.002 0.000 0.292 204 F C 2.176 178.187 175.800 0.352 0.000 1.125 204 F CA 1.110 59.256 58.000 0.244 0.000 1.193 204 F CB -0.902 38.125 39.000 0.045 0.000 0.996 204 F HN -0.025 nan 8.300 nan 0.000 0.470 205 D N 0.376 121.035 120.400 0.431 0.000 2.126 205 D HA -0.222 4.417 4.640 -0.002 0.000 0.190 205 D C 2.323 178.870 176.300 0.411 0.000 1.001 205 D CA 1.752 55.986 54.000 0.389 0.000 0.841 205 D CB -0.904 40.048 40.800 0.254 0.000 0.949 205 D HN 0.224 nan 8.370 nan 0.000 0.446 206 A N 0.237 123.221 122.820 0.274 0.000 1.948 206 A HA -0.206 4.113 4.320 -0.002 0.000 0.220 206 A C 2.387 180.064 177.584 0.156 0.000 1.177 206 A CA 2.399 54.548 52.037 0.187 0.000 0.636 206 A CB -0.875 18.198 19.000 0.122 0.000 0.815 206 A HN 0.279 nan 8.150 nan 0.000 0.449 207 T N -2.022 112.676 114.554 0.241 0.000 2.851 207 T HA -0.133 4.216 4.350 -0.002 0.000 0.262 207 T C 1.458 176.098 174.700 -0.100 0.000 1.043 207 T CA 1.225 63.365 62.100 0.065 0.000 1.140 207 T CB -0.324 68.654 68.868 0.185 0.000 0.872 207 T HN 0.784 nan 8.240 nan 0.000 0.446 208 W N 2.514 123.878 121.300 0.107 0.000 2.338 208 W HA -0.090 4.569 4.660 -0.002 0.000 0.304 208 W C 2.453 178.969 176.519 -0.006 0.000 1.212 208 W CA 1.181 58.621 57.345 0.159 0.000 1.264 208 W CB -0.572 29.142 29.460 0.422 0.000 1.142 208 W HN 0.222 nan 8.180 nan 0.000 0.512 209 A N -0.035 122.783 122.820 -0.003 0.000 1.908 209 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 209 A C 1.938 179.310 177.584 -0.352 0.000 1.181 209 A CA 2.578 54.438 52.037 -0.295 0.000 0.627 209 A CB -1.419 17.593 19.000 0.019 0.000 0.818 209 A HN 0.347 nan 8.150 nan 0.000 0.445 210 T N -0.077 114.320 114.554 -0.262 0.000 2.821 210 T HA 0.066 4.415 4.350 -0.002 0.000 0.267 210 T C 2.202 176.697 174.700 -0.342 0.000 1.046 210 T CA 1.373 63.319 62.100 -0.256 0.000 1.139 210 T CB -0.362 68.381 68.868 -0.208 0.000 0.871 210 T HN 0.591 nan 8.240 nan 0.000 0.454 211 A N 1.484 123.991 122.820 -0.522 0.000 1.930 211 A HA -0.068 4.251 4.320 -0.002 0.000 0.217 211 A C 2.277 179.655 177.584 -0.344 0.000 1.175 211 A CA 1.582 53.299 52.037 -0.533 0.000 0.627 211 A CB -0.503 17.853 19.000 -1.073 0.000 0.815 211 A HN 0.386 nan 8.150 nan 0.000 0.443 212 R N -0.378 119.841 120.500 -0.468 0.000 2.070 212 R HA -0.164 4.175 4.340 -0.002 0.000 0.233 212 R C 2.306 178.463 176.300 -0.238 0.000 1.137 212 R CA 1.766 57.639 56.100 -0.379 0.000 0.945 212 R CB -0.302 29.616 30.300 -0.637 0.000 0.845 212 R HN 0.717 nan 8.270 nan 0.000 0.430 213 E N -0.173 119.878 120.200 -0.249 0.000 2.077 213 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 213 E C 1.845 178.383 176.600 -0.103 0.000 0.989 213 E CA 1.314 57.623 56.400 -0.152 0.000 0.800 213 E CB 0.121 29.734 29.700 -0.146 0.000 0.746 213 E HN 0.209 nan 8.360 nan 0.000 0.452 214 V N 0.950 120.794 119.914 -0.118 0.000 2.469 214 V HA -0.253 3.866 4.120 -0.002 0.000 0.251 214 V C 2.307 178.379 176.094 -0.036 0.000 1.064 214 V CA 2.147 64.400 62.300 -0.077 0.000 1.066 214 V CB -0.598 31.171 31.823 -0.091 0.000 0.667 214 V HN 0.396 nan 8.190 nan 0.000 0.461 215 T N 0.041 114.579 114.554 -0.027 0.000 2.701 215 T HA -0.103 4.246 4.350 -0.002 0.000 0.263 215 T C 1.854 176.574 174.700 0.032 0.000 1.040 215 T CA 1.222 63.337 62.100 0.024 0.000 1.147 215 T CB -0.259 68.652 68.868 0.071 0.000 0.865 215 T HN 0.151 nan 8.240 nan 0.000 0.426 216 L N 1.369 122.594 121.223 0.003 0.000 1.989 216 L HA -0.011 4.328 4.340 -0.002 0.000 0.211 216 L C 2.413 179.336 176.870 0.088 0.000 1.071 216 L CA 1.731 56.594 54.840 0.038 0.000 0.749 216 L CB -0.933 41.123 42.059 -0.006 0.000 0.890 216 L HN 0.213 nan 8.230 nan 0.000 0.431 217 K N -1.230 119.189 120.400 0.032 0.000 2.026 217 K HA -0.158 4.161 4.320 -0.002 0.000 0.208 217 K C 1.938 178.557 176.600 0.030 0.000 1.048 217 K CA 1.855 58.156 56.287 0.023 0.000 0.929 217 K CB -0.063 32.433 32.500 -0.008 0.000 0.713 217 K HN 0.280 nan 8.250 nan 0.000 0.439 218 T N 0.682 115.253 114.554 0.027 0.000 2.708 218 T HA -0.148 4.201 4.350 -0.002 0.000 0.266 218 T C 1.402 176.126 174.700 0.040 0.000 1.037 218 T CA 1.408 63.516 62.100 0.013 0.000 1.146 218 T CB -0.413 68.446 68.868 -0.014 0.000 0.865 218 T HN 0.286 nan 8.240 nan 0.000 0.435 219 F N 2.153 122.064 119.950 -0.066 0.000 2.126 219 F HA -0.084 4.442 4.527 -0.002 0.000 0.299 219 F C 2.431 178.204 175.800 -0.044 0.000 1.096 219 F CA 1.171 59.136 58.000 -0.059 0.000 1.255 219 F CB -0.520 38.447 39.000 -0.056 0.000 0.997 219 F HN 0.144 nan 8.300 nan 0.000 0.479 220 A N -0.252 122.614 122.820 0.076 0.000 1.898 220 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 220 A C 2.078 179.599 177.584 -0.105 0.000 1.181 220 A CA 1.761 53.778 52.037 -0.033 0.000 0.620 220 A CB -0.743 18.292 19.000 0.058 0.000 0.819 220 A HN 0.532 nan 8.150 nan 0.000 0.442 221 E N -0.374 119.788 120.200 -0.063 0.000 2.230 221 E HA -0.046 4.303 4.350 -0.002 0.000 0.192 221 E C -0.139 176.416 176.600 -0.075 0.000 0.987 221 E CA 0.276 56.642 56.400 -0.057 0.000 0.841 221 E CB 0.031 29.714 29.700 -0.029 0.000 0.783 221 E HN 0.575 nan 8.360 nan 0.000 0.481 222 D N 0.916 121.255 120.400 -0.102 0.000 2.343 222 D HA -0.010 4.629 4.640 -0.002 0.000 0.255 222 D C -0.448 175.789 176.300 -0.104 0.000 1.187 222 D CA -0.102 53.847 54.000 -0.086 0.000 0.875 222 D CB 0.455 41.205 40.800 -0.083 0.000 1.136 222 D HN -0.139 nan 8.370 nan 0.000 0.469 223 N N 2.804 121.472 118.700 -0.053 0.000 3.229 223 N HA 0.082 4.821 4.740 -0.002 0.000 0.275 223 N C -1.265 174.244 175.510 -0.001 0.000 1.225 223 N CA -0.268 52.763 53.050 -0.032 0.000 1.119 223 N CB 0.101 38.589 38.487 0.001 0.000 1.392 223 N HN 0.234 nan 8.380 nan 0.000 0.520 224 S N 0.741 116.424 115.700 -0.028 0.000 2.690 224 S HA 0.735 5.204 4.470 -0.002 0.000 0.291 224 S C 0.595 175.202 174.600 0.011 0.000 1.138 224 S CA -0.436 57.761 58.200 -0.005 0.000 1.013 224 S CB 1.308 64.492 63.200 -0.026 0.000 1.053 224 S HN 0.400 nan 8.310 nan 0.000 0.539 225 A N 1.411 124.227 122.820 -0.006 0.000 2.503 225 A HA 0.531 4.850 4.320 -0.002 0.000 0.263 225 A C 0.409 177.989 177.584 -0.007 0.000 1.258 225 A CA 0.093 52.107 52.037 -0.040 0.000 0.936 225 A CB -0.361 18.488 19.000 -0.251 0.000 1.070 225 A HN 1.043 nan 8.150 nan 0.000 0.522 226 S N -0.749 114.947 115.700 -0.007 0.000 2.677 226 S HA 0.376 4.845 4.470 -0.002 0.000 0.283 226 S C 0.609 175.199 174.600 -0.016 0.000 1.159 226 S CA -0.227 57.982 58.200 0.014 0.000 1.001 226 S CB 1.355 64.550 63.200 -0.009 0.000 1.032 226 S HN 0.201 nan 8.310 nan 0.000 0.487 227 V N 4.616 124.507 119.914 -0.039 0.000 2.490 227 V HA -0.155 3.964 4.120 -0.002 0.000 0.250 227 V C 2.547 178.627 176.094 -0.024 0.000 1.061 227 V CA 2.139 64.415 62.300 -0.039 0.000 1.064 227 V CB -0.920 30.866 31.823 -0.061 0.000 0.670 227 V HN 0.861 nan 8.190 nan 0.000 0.461 228 Q N 0.440 120.231 119.800 -0.016 0.000 2.061 228 Q HA -0.170 4.169 4.340 -0.002 0.000 0.204 228 Q C 2.367 178.378 176.000 0.019 0.000 0.984 228 Q CA 2.239 58.042 55.803 0.001 0.000 0.846 228 Q CB -0.741 27.995 28.738 -0.004 0.000 0.902 228 Q HN 0.654 nan 8.270 nan 0.000 0.421 229 A N -0.201 122.621 122.820 0.004 0.000 1.930 229 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 229 A C 2.233 179.844 177.584 0.044 0.000 1.175 229 A CA 1.821 53.873 52.037 0.025 0.000 0.627 229 A CB -0.929 18.067 19.000 -0.008 0.000 0.815 229 A HN 0.418 nan 8.150 nan 0.000 0.443 230 T N 0.417 114.969 114.554 -0.004 0.000 2.720 230 T HA -0.201 4.148 4.350 -0.002 0.000 0.268 230 T C 1.922 176.570 174.700 -0.086 0.000 1.037 230 T CA 1.952 64.032 62.100 -0.033 0.000 1.144 230 T CB -0.373 68.473 68.868 -0.036 0.000 0.864 230 T HN 0.477 nan 8.240 nan 0.000 0.444 231 M N -0.321 119.209 119.600 -0.117 0.000 2.117 231 M HA -0.049 4.430 4.480 -0.002 0.000 0.262 231 M C 2.202 178.374 176.300 -0.213 0.000 1.065 231 M CA 1.645 56.759 55.300 -0.309 0.000 1.114 231 M CB -0.529 31.956 32.600 -0.191 0.000 1.361 231 M HN 0.211 nan 8.290 nan 0.000 0.408 232 Y N 1.466 121.689 120.300 -0.128 0.000 2.114 232 Y HA -0.252 4.298 4.550 -0.002 0.000 0.284 232 Y C 2.224 178.087 175.900 -0.062 0.000 1.143 232 Y CA 1.798 59.862 58.100 -0.060 0.000 1.135 232 Y CB -0.187 38.252 38.460 -0.035 0.000 0.980 232 Y HN 0.047 nan 8.280 nan 0.000 0.499 233 K N -0.347 120.057 120.400 0.007 0.000 2.089 233 K HA -0.279 4.040 4.320 -0.002 0.000 0.210 233 K C 2.075 178.585 176.600 -0.150 0.000 1.048 233 K CA 2.360 58.601 56.287 -0.077 0.000 0.926 233 K CB -0.374 32.116 32.500 -0.017 0.000 0.714 233 K HN 0.435 nan 8.250 nan 0.000 0.448 234 M N -0.009 119.485 119.600 -0.177 0.000 2.159 234 M HA -0.164 4.315 4.480 -0.002 0.000 0.263 234 M C 2.380 178.636 176.300 -0.074 0.000 1.063 234 M CA 1.625 56.831 55.300 -0.158 0.000 1.110 234 M CB -0.279 32.123 32.600 -0.329 0.000 1.374 234 M HN 0.233 nan 8.290 nan 0.000 0.411 235 A N 0.015 122.769 122.820 -0.109 0.000 1.898 235 A HA -0.104 4.215 4.320 -0.002 0.000 0.214 235 A C 1.919 179.399 177.584 -0.173 0.000 1.183 235 A CA 1.203 53.227 52.037 -0.023 0.000 0.622 235 A CB -0.530 18.473 19.000 0.005 0.000 0.824 235 A HN 0.457 nan 8.150 nan 0.000 0.444 236 E N -0.020 119.979 120.200 -0.334 0.000 2.049 236 E HA -0.291 4.058 4.350 -0.002 0.000 0.198 236 E C 2.209 178.713 176.600 -0.160 0.000 1.007 236 E CA 1.838 58.073 56.400 -0.275 0.000 0.809 236 E CB -0.260 29.273 29.700 -0.279 0.000 0.749 236 E HN 0.741 nan 8.360 nan 0.000 0.450 237 Q N -0.015 119.702 119.800 -0.137 0.000 2.291 237 Q HA -0.109 4.230 4.340 -0.002 0.000 0.206 237 Q C 2.145 178.077 176.000 -0.113 0.000 0.976 237 Q CA 0.806 56.547 55.803 -0.104 0.000 0.875 237 Q CB -0.016 28.669 28.738 -0.088 0.000 0.927 237 Q HN 0.374 nan 8.270 nan 0.000 0.450 238 I N 0.109 120.607 120.570 -0.120 0.000 2.333 238 I HA -0.236 3.933 4.170 -0.002 0.000 0.246 238 I C 1.985 178.006 176.117 -0.161 0.000 1.106 238 I CA 0.810 62.015 61.300 -0.158 0.000 1.411 238 I CB -0.096 37.798 38.000 -0.177 0.000 1.082 238 I HN 0.184 nan 8.210 nan 0.000 0.420 239 L N 0.668 121.812 121.223 -0.132 0.000 1.994 239 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 239 L C 2.889 179.703 176.870 -0.094 0.000 1.071 239 L CA 1.451 56.222 54.840 -0.115 0.000 0.745 239 L CB -0.874 41.124 42.059 -0.100 0.000 0.892 239 L HN 0.225 nan 8.230 nan 0.000 0.431 240 A N -0.270 122.499 122.820 -0.086 0.000 2.042 240 A HA -0.226 4.093 4.320 -0.002 0.000 0.222 240 A C 2.282 179.827 177.584 -0.064 0.000 1.167 240 A CA 1.682 53.680 52.037 -0.065 0.000 0.649 240 A CB -0.455 18.509 19.000 -0.061 0.000 0.809 240 A HN 0.350 nan 8.150 nan 0.000 0.457 241 R N -1.868 118.581 120.500 -0.085 0.000 2.312 241 R HA 0.107 4.447 4.340 -0.002 0.000 0.205 241 R C 0.080 176.336 176.300 -0.073 0.000 0.904 241 R CA 0.534 56.588 56.100 -0.077 0.000 1.052 241 R CB 0.308 30.551 30.300 -0.095 0.000 1.014 241 R HN 0.588 nan 8.270 nan 0.000 0.503 242 Q N 0.118 119.865 119.800 -0.087 0.000 2.759 242 Q HA 0.101 4.440 4.340 -0.002 0.000 0.225 242 Q C -0.035 175.925 176.000 -0.067 0.000 0.823 242 Q CA -0.132 55.629 55.803 -0.070 0.000 0.828 242 Q CB 1.287 29.957 28.738 -0.114 0.000 1.425 242 Q HN -0.241 nan 8.270 nan 0.000 0.449 243 Q N 2.244 122.032 119.800 -0.021 0.000 2.118 243 Q HA -0.152 4.187 4.340 -0.002 0.000 0.211 243 Q C 0.928 176.931 176.000 0.005 0.000 0.998 243 Q CA 1.814 57.614 55.803 -0.005 0.000 0.872 243 Q CB -0.039 28.710 28.738 0.018 0.000 0.925 243 Q HN 0.741 nan 8.270 nan 0.000 0.414 244 L N -0.017 121.240 121.223 0.056 0.000 2.450 244 L HA -0.042 4.297 4.340 -0.002 0.000 0.224 244 L C 0.164 177.069 176.870 0.060 0.000 1.149 244 L CA 0.639 55.554 54.840 0.125 0.000 0.816 244 L CB -0.681 41.565 42.059 0.313 0.000 0.932 244 L HN 0.174 nan 8.230 nan 0.000 0.449 245 I N -0.464 120.024 120.570 -0.137 0.000 2.441 245 I HA 0.027 4.196 4.170 -0.002 0.000 0.287 245 I C 1.582 177.625 176.117 -0.125 0.000 1.049 245 I CA 0.195 61.340 61.300 -0.259 0.000 1.381 245 I CB 0.952 38.749 38.000 -0.339 0.000 1.409 245 I HN 0.192 nan 8.210 nan 0.000 0.523 246 E N 2.634 122.776 120.200 -0.097 0.000 2.099 246 E HA -0.003 4.346 4.350 -0.002 0.000 0.191 246 E C 0.147 176.717 176.600 -0.050 0.000 0.962 246 E CA 0.769 57.134 56.400 -0.059 0.000 0.826 246 E CB 0.455 30.130 29.700 -0.042 0.000 0.788 246 E HN 0.807 nan 8.360 nan 0.000 0.461 247 T N -2.221 112.302 114.554 -0.051 0.000 2.901 247 T HA 0.634 4.983 4.350 -0.002 0.000 0.293 247 T C -0.632 174.052 174.700 -0.027 0.000 1.084 247 T CA -0.946 61.136 62.100 -0.031 0.000 1.008 247 T CB 2.149 71.007 68.868 -0.017 0.000 1.170 247 T HN -0.169 nan 8.240 nan 0.000 0.509 248 V N 1.004 120.914 119.914 -0.006 0.000 2.709 248 V HA 0.701 4.820 4.120 -0.002 0.000 0.308 248 V C -0.617 175.480 176.094 0.006 0.000 1.062 248 V CA -0.734 61.568 62.300 0.004 0.000 0.901 248 V CB 1.678 33.514 31.823 0.021 0.000 1.003 248 V HN 1.100 nan 8.190 nan 0.000 0.425 249 E N 2.766 122.916 120.200 -0.082 0.000 2.272 249 E HA 0.604 4.953 4.350 -0.002 0.000 0.269 249 E C -2.217 174.264 176.600 -0.198 0.000 0.877 249 E CA -0.576 55.790 56.400 -0.058 0.000 0.755 249 E CB 2.107 31.773 29.700 -0.056 0.000 1.192 249 E HN 0.615 nan 8.360 nan 0.000 0.422 250 Y N 1.466 121.785 120.300 0.032 0.000 2.391 250 Y HA 0.378 4.927 4.550 -0.002 0.000 0.341 250 Y C -0.384 175.526 175.900 0.016 0.000 0.965 250 Y CA -0.533 57.585 58.100 0.030 0.000 1.067 250 Y CB 2.570 41.049 38.460 0.032 0.000 1.199 250 Y HN 0.356 nan 8.280 nan 0.000 0.450 251 S N 4.882 120.671 115.700 0.148 0.000 2.640 251 S HA 0.589 5.058 4.470 -0.002 0.000 0.320 251 S C -1.255 173.401 174.600 0.092 0.000 1.097 251 S CA -0.586 57.668 58.200 0.089 0.000 1.092 251 S CB 0.111 63.329 63.200 0.030 0.000 0.988 251 S HN 0.552 nan 8.310 nan 0.000 0.470 252 L N 6.633 127.900 121.223 0.075 0.000 2.337 252 L HA 0.406 4.745 4.340 -0.002 0.000 0.269 252 L C -2.509 174.361 176.870 0.000 0.000 1.018 252 L CA -2.055 52.809 54.840 0.040 0.000 0.876 252 L CB 1.538 43.619 42.059 0.037 0.000 1.236 252 L HN 0.382 nan 8.230 nan 0.000 0.436 253 P HA 0.127 nan 4.420 nan 0.000 0.274 253 P C -0.902 176.357 177.300 -0.068 0.000 1.470 253 P CA -0.224 62.855 63.100 -0.036 0.000 1.001 253 P CB 0.082 31.763 31.700 -0.032 0.000 1.332 254 N N 1.728 120.369 118.700 -0.099 0.000 2.456 254 N HA 0.361 5.100 4.740 -0.002 0.000 0.296 254 N C -0.713 174.606 175.510 -0.318 0.000 1.102 254 N CA -0.959 52.001 53.050 -0.151 0.000 0.924 254 N CB 1.424 39.841 38.487 -0.117 0.000 1.186 254 N HN 0.020 nan 8.380 nan 0.000 0.492 255 K N 1.619 121.858 120.400 -0.268 0.000 2.235 255 K HA 0.270 4.590 4.320 -0.002 0.000 0.266 255 K C -0.784 175.651 176.600 -0.275 0.000 0.980 255 K CA -0.825 55.291 56.287 -0.285 0.000 0.849 255 K CB 1.042 33.506 32.500 -0.060 0.000 1.098 255 K HN 0.574 nan 8.250 nan 0.000 0.445 256 H N 2.050 121.113 119.070 -0.012 0.000 2.525 256 H HA 0.151 4.706 4.556 -0.002 0.000 0.339 256 H C -0.733 174.552 175.328 -0.072 0.000 1.109 256 H CA -0.016 56.063 56.048 0.052 0.000 1.352 256 H CB 0.552 30.329 29.762 0.025 0.000 1.461 256 H HN 0.453 nan 8.280 nan 0.000 0.533 257 Y N 2.168 122.583 120.300 0.191 0.000 2.345 257 Y HA 0.166 4.715 4.550 -0.002 0.000 0.331 257 Y C -0.307 175.914 175.900 0.534 0.000 0.959 257 Y CA -0.684 57.532 58.100 0.193 0.000 1.204 257 Y CB 0.455 38.936 38.460 0.036 0.000 1.135 257 Y HN 0.385 nan 8.280 nan 0.000 0.477 258 F N 1.489 121.638 119.950 0.331 0.000 2.371 258 F HA 0.302 4.828 4.527 -0.001 0.000 0.329 258 F C 0.913 176.898 175.800 0.308 0.000 1.107 258 F CA -1.707 56.465 58.000 0.286 0.000 1.137 258 F CB 0.700 39.785 39.000 0.142 0.000 1.214 258 F HN 0.433 nan 8.300 nan 0.000 0.536 259 E N 1.621 122.020 120.200 0.332 0.000 2.404 259 E HA 0.254 4.603 4.350 -0.002 0.000 0.261 259 E C -0.704 175.903 176.600 0.012 0.000 1.074 259 E CA -0.027 56.336 56.400 -0.061 0.000 0.917 259 E CB 0.921 30.584 29.700 -0.062 0.000 0.965 259 E HN 0.347 nan 8.360 nan 0.000 0.433 260 I N 2.301 122.822 120.570 -0.082 0.000 2.382 260 I HA 0.083 4.252 4.170 -0.002 0.000 0.285 260 I C -0.184 175.941 176.117 0.013 0.000 1.007 260 I CA -0.704 60.611 61.300 0.025 0.000 1.142 260 I CB 1.277 39.299 38.000 0.036 0.000 1.289 260 I HN 0.342 nan 8.210 nan 0.000 0.453 261 D N 7.180 127.625 120.400 0.075 0.000 2.382 261 D HA 0.114 4.753 4.640 -0.002 0.000 0.259 261 D C 0.310 176.691 176.300 0.136 0.000 1.224 261 D CA 0.504 54.560 54.000 0.094 0.000 0.894 261 D CB 1.111 41.997 40.800 0.145 0.000 1.127 261 D HN 0.489 nan 8.370 nan 0.000 0.487 262 L N 2.987 124.178 121.223 -0.052 0.000 3.014 262 L HA 0.011 4.350 4.340 -0.002 0.000 0.263 262 L C 2.115 178.654 176.870 -0.551 0.000 1.207 262 L CA -0.143 54.493 54.840 -0.340 0.000 1.017 262 L CB 0.225 42.111 42.059 -0.289 0.000 1.360 262 L HN 0.313 nan 8.230 nan 0.000 0.560 263 S N 0.100 115.646 115.700 -0.256 0.000 2.383 263 S HA -0.187 4.282 4.470 -0.002 0.000 0.227 263 S C 1.764 176.264 174.600 -0.166 0.000 1.026 263 S CA 0.548 58.654 58.200 -0.157 0.000 0.981 263 S CB -0.569 62.616 63.200 -0.026 0.000 0.818 263 S HN 0.685 nan 8.310 nan 0.000 0.472 264 W N 2.280 123.611 121.300 0.051 0.000 2.504 264 W HA 0.007 4.666 4.660 -0.002 0.000 0.257 264 W C 0.604 177.176 176.519 0.088 0.000 1.225 264 W CA 0.647 58.023 57.345 0.053 0.000 1.205 264 W CB -1.265 28.225 29.460 0.050 0.000 1.137 264 W HN 0.521 nan 8.180 nan 0.000 0.612 265 H N 1.290 119.856 119.070 -0.840 0.000 2.685 265 H HA 0.265 4.820 4.556 -0.001 0.000 0.307 265 H C 0.617 175.741 175.328 -0.339 0.000 1.017 265 H CA -0.690 54.970 56.048 -0.646 0.000 1.237 265 H CB 0.304 29.366 29.762 -1.166 0.000 1.409 265 H HN -0.036 nan 8.280 nan 0.000 0.488 266 K N 3.793 123.950 120.400 -0.406 0.000 3.012 266 K HA -0.219 4.100 4.320 -0.002 0.000 0.259 266 K C 0.793 177.311 176.600 -0.138 0.000 0.989 266 K CA 0.705 56.839 56.287 -0.255 0.000 0.728 266 K CB -1.535 30.795 32.500 -0.285 0.000 1.260 266 K HN 1.127 nan 8.250 nan 0.000 0.480 267 G N 0.333 109.061 108.800 -0.120 0.000 2.390 267 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.299 267 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.299 267 G C 0.024 174.872 174.900 -0.087 0.000 1.002 267 G CA 0.229 45.279 45.100 -0.084 0.000 0.979 267 G HN 0.237 nan 8.290 nan 0.000 0.513 268 L N -0.176 120.977 121.223 -0.117 0.000 2.426 268 L HA 0.435 4.774 4.340 -0.002 0.000 0.271 268 L C 0.350 177.164 176.870 -0.092 0.000 1.169 268 L CA -0.187 54.596 54.840 -0.094 0.000 0.836 268 L CB 1.148 43.142 42.059 -0.108 0.000 1.112 268 L HN 0.266 nan 8.230 nan 0.000 0.465 269 Q N 3.510 123.272 119.800 -0.062 0.000 2.368 269 Q HA 0.274 4.613 4.340 -0.002 0.000 0.256 269 Q C -0.190 175.780 176.000 -0.050 0.000 0.980 269 Q CA 0.142 55.917 55.803 -0.047 0.000 0.887 269 Q CB 0.850 29.571 28.738 -0.028 0.000 1.221 269 Q HN 0.590 nan 8.270 nan 0.000 0.458 270 N N 0.619 119.282 118.700 -0.062 0.000 2.167 270 N HA 0.009 4.748 4.740 -0.002 0.000 0.234 270 N C -0.773 174.672 175.510 -0.109 0.000 1.312 270 N CA 0.186 53.185 53.050 -0.085 0.000 0.861 270 N CB 0.873 39.297 38.487 -0.105 0.000 1.217 270 N HN 0.500 nan 8.380 nan 0.000 0.504 271 T N -4.229 110.288 114.554 -0.060 0.000 2.937 271 T HA 0.701 5.050 4.350 -0.002 0.000 0.283 271 T C 1.298 176.001 174.700 0.005 0.000 1.012 271 T CA -0.085 61.990 62.100 -0.041 0.000 0.997 271 T CB 1.169 70.030 68.868 -0.012 0.000 1.136 271 T HN 0.145 nan 8.240 nan 0.000 0.551 272 G N 1.805 110.630 108.800 0.043 0.000 2.674 272 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.375 272 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.375 272 G C 1.163 176.118 174.900 0.092 0.000 1.175 272 G CA 0.984 46.136 45.100 0.087 0.000 0.925 272 G HN 0.856 nan 8.290 nan 0.000 0.606 273 K N 1.263 121.709 120.400 0.077 0.000 2.218 273 K HA -0.069 4.250 4.320 -0.002 0.000 0.205 273 K C 2.222 178.859 176.600 0.062 0.000 1.046 273 K CA 1.875 58.205 56.287 0.071 0.000 0.933 273 K CB -0.736 31.792 32.500 0.047 0.000 0.728 273 K HN 0.604 nan 8.250 nan 0.000 0.454 274 N N -0.214 118.511 118.700 0.041 0.000 2.270 274 N HA 0.097 4.836 4.740 -0.002 0.000 0.198 274 N C -0.385 175.135 175.510 0.016 0.000 1.117 274 N CA -0.003 53.062 53.050 0.026 0.000 0.845 274 N CB 0.466 38.955 38.487 0.004 0.000 0.980 274 N HN 0.035 nan 8.380 nan 0.000 0.486 275 A N 1.277 124.111 122.820 0.023 0.000 2.537 275 A HA -0.000 4.319 4.320 -0.002 0.000 0.260 275 A C 0.748 178.382 177.584 0.084 0.000 1.082 275 A CA 0.298 52.301 52.037 -0.057 0.000 0.765 275 A CB 0.071 19.034 19.000 -0.063 0.000 1.019 275 A HN 0.447 nan 8.150 nan 0.000 0.507 276 E N 2.139 122.354 120.200 0.024 0.000 2.441 276 E HA 0.154 4.503 4.350 -0.002 0.000 0.207 276 E C -0.446 176.311 176.600 0.262 0.000 0.803 276 E CA -0.156 56.356 56.400 0.186 0.000 1.240 276 E CB 0.280 30.048 29.700 0.113 0.000 1.233 276 E HN 0.413 nan 8.360 nan 0.000 0.590 277 V N 2.352 122.318 119.914 0.087 0.000 2.394 277 V HA 0.363 4.482 4.120 -0.002 0.000 0.282 277 V C -0.912 175.209 176.094 0.044 0.000 1.031 277 V CA -0.309 62.074 62.300 0.138 0.000 0.881 277 V CB 0.540 32.396 31.823 0.054 0.000 0.982 277 V HN 0.056 nan 8.190 nan 0.000 0.451 278 F N 1.988 122.016 119.950 0.130 0.000 2.603 278 F HA 0.771 5.297 4.527 -0.001 0.000 0.317 278 F C 0.296 176.188 175.800 0.152 0.000 1.066 278 F CA -0.784 57.320 58.000 0.174 0.000 0.941 278 F CB 1.991 41.140 39.000 0.248 0.000 1.291 278 F HN 0.471 nan 8.300 nan 0.000 0.472 279 A N 3.252 126.275 122.820 0.338 0.000 2.256 279 A HA 0.706 5.025 4.320 -0.002 0.000 0.317 279 A C -2.791 174.767 177.584 -0.044 0.000 1.318 279 A CA -1.728 50.394 52.037 0.141 0.000 0.894 279 A CB 0.004 19.065 19.000 0.101 0.000 1.165 279 A HN 0.326 nan 8.150 nan 0.000 0.525 280 P HA 0.196 nan 4.420 nan 0.000 0.276 280 P C -0.695 176.301 177.300 -0.507 0.000 1.235 280 P CA 0.023 62.690 63.100 -0.721 0.000 0.772 280 P CB 0.693 32.014 31.700 -0.631 0.000 0.871 281 Q N 1.702 121.160 119.800 -0.570 0.000 2.303 281 Q HA 0.217 4.556 4.340 -0.002 0.000 0.257 281 Q C 1.015 176.836 176.000 -0.298 0.000 0.941 281 Q CA 0.017 55.550 55.803 -0.449 0.000 0.931 281 Q CB 1.201 29.574 28.738 -0.608 0.000 1.215 281 Q HN 0.368 nan 8.270 nan 0.000 0.437 282 S N 2.096 117.675 115.700 -0.203 0.000 2.399 282 S HA -0.126 4.343 4.470 -0.002 0.000 0.231 282 S C 0.204 174.742 174.600 -0.103 0.000 1.022 282 S CA 1.549 59.668 58.200 -0.136 0.000 0.983 282 S CB 0.058 63.202 63.200 -0.094 0.000 0.803 282 S HN 0.793 nan 8.310 nan 0.000 0.480 283 D N -1.441 118.903 120.400 -0.094 0.000 2.694 283 D HA 0.383 5.022 4.640 -0.002 0.000 0.260 283 D C -3.135 173.146 176.300 -0.032 0.000 1.250 283 D CA -1.434 52.540 54.000 -0.043 0.000 0.763 283 D CB 0.105 40.888 40.800 -0.029 0.000 1.311 283 D HN -0.126 nan 8.370 nan 0.000 0.420 284 P HA 0.254 nan 4.420 nan 0.000 0.275 284 P C -0.892 176.469 177.300 0.102 0.000 1.270 284 P CA -0.446 62.681 63.100 0.044 0.000 0.791 284 P CB 0.310 32.040 31.700 0.050 0.000 1.089 285 N N -2.418 116.342 118.700 0.099 0.000 2.494 285 N HA 0.334 5.073 4.740 -0.002 0.000 0.270 285 N C -0.356 175.234 175.510 0.133 0.000 1.285 285 N CA -0.777 52.362 53.050 0.149 0.000 0.812 285 N CB 1.424 39.899 38.487 -0.021 0.000 1.557 285 N HN 0.460 nan 8.380 nan 0.000 0.487 286 G N -0.182 108.733 108.800 0.192 0.000 2.569 286 G HA2 0.450 4.409 3.960 -0.002 0.000 0.249 286 G HA3 0.450 4.409 3.960 -0.002 0.000 0.249 286 G C -0.823 174.081 174.900 0.008 0.000 1.216 286 G CA -0.251 44.903 45.100 0.089 0.000 0.845 286 G HN 0.542 nan 8.290 nan 0.000 0.568 287 L N 0.846 122.069 121.223 -0.002 0.000 2.505 287 L HA 0.714 5.053 4.340 -0.002 0.000 0.266 287 L C -1.556 175.312 176.870 -0.004 0.000 0.954 287 L CA -0.684 54.152 54.840 -0.007 0.000 0.852 287 L CB 2.019 44.077 42.059 -0.002 0.000 1.282 287 L HN 0.358 nan 8.230 nan 0.000 0.403 288 I N 4.224 124.796 120.570 0.002 0.000 2.533 288 I HA 0.606 4.775 4.170 -0.002 0.000 0.290 288 I C -0.537 175.603 176.117 0.037 0.000 1.056 288 I CA -0.429 60.878 61.300 0.010 0.000 1.057 288 I CB 2.182 40.181 38.000 -0.001 0.000 1.240 288 I HN 0.513 nan 8.210 nan 0.000 0.423 289 K N 4.396 124.822 120.400 0.045 0.000 2.469 289 K HA 0.929 5.249 4.320 -0.002 0.000 0.254 289 K C -1.450 175.198 176.600 0.080 0.000 0.939 289 K CA -0.541 55.786 56.287 0.066 0.000 0.812 289 K CB 2.393 34.918 32.500 0.042 0.000 1.301 289 K HN 0.879 nan 8.250 nan 0.000 0.433 290 C N -1.393 117.977 119.300 0.116 0.000 3.312 290 C HA 0.670 5.129 4.460 -0.002 0.000 0.332 290 C C -1.036 174.025 174.990 0.117 0.000 1.340 290 C CA -0.811 58.274 59.018 0.112 0.000 1.265 290 C CB 1.284 29.102 27.740 0.130 0.000 1.563 290 C HN 0.717 nan 8.230 nan 0.000 0.471 291 T N 1.716 116.325 114.554 0.091 0.000 2.807 291 T HA 0.668 5.017 4.350 -0.002 0.000 0.279 291 T C -0.515 174.239 174.700 0.091 0.000 0.993 291 T CA -0.365 61.779 62.100 0.073 0.000 0.970 291 T CB 1.479 70.371 68.868 0.039 0.000 0.950 291 T HN 0.819 nan 8.240 nan 0.000 0.441 292 V N 2.605 122.570 119.914 0.084 0.000 2.495 292 V HA 0.850 4.969 4.120 -0.002 0.000 0.298 292 V C 0.620 176.733 176.094 0.032 0.000 1.031 292 V CA -0.462 61.886 62.300 0.080 0.000 0.871 292 V CB 1.712 33.557 31.823 0.038 0.000 0.988 292 V HN 1.056 nan 8.190 nan 0.000 0.432 293 G N 3.936 112.758 108.800 0.036 0.000 3.175 293 G HA2 0.643 4.602 3.960 -0.002 0.000 0.255 293 G HA3 0.643 4.602 3.960 -0.002 0.000 0.255 293 G C -0.887 174.018 174.900 0.009 0.000 1.352 293 G CA -1.134 43.972 45.100 0.010 0.000 1.037 293 G HN 0.648 nan 8.290 nan 0.000 0.556 294 R N 0.297 120.797 120.500 0.000 0.000 2.349 294 R HA 0.481 4.820 4.340 -0.002 0.000 0.299 294 R C 0.043 176.352 176.300 0.015 0.000 1.027 294 R CA -0.382 55.720 56.100 0.003 0.000 0.958 294 R CB 1.232 31.527 30.300 -0.008 0.000 1.047 294 R HN 0.504 nan 8.270 nan 0.000 0.468 295 S N 0.831 116.545 115.700 0.024 0.000 2.580 295 S HA 0.634 5.103 4.470 -0.002 0.000 0.274 295 S C 0.373 174.982 174.600 0.016 0.000 1.329 295 S CA -0.188 58.026 58.200 0.024 0.000 1.036 295 S CB 1.325 64.543 63.200 0.031 0.000 0.919 295 S HN 0.933 nan 8.310 nan 0.000 0.515 296 S N 0.000 115.708 115.700 0.013 0.000 2.498 296 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 296 S CA 0.000 nan 58.200 nan 0.000 1.107 296 S CB 0.000 nan 63.200 nan 0.000 0.593 296 S HN 0.000 nan 8.310 nan 0.000 0.517