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 2cu0_1_A DATA FIRST_RESID 3 DATA SEQUENCE KFVEKLEKAI KGYTFDDVLL IPQATEVEPK DVDVSTRITP NVKLNIPILS DATA SEQUENCE AAMDTVTEWE MAVAMAREGG LGVIHRNMGI EEQVEQVKRV KRAEXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXKYKNAV RDENGELLVA AAVSPFDIKR AIELDKAGVD VIVVDTAHAH DATA SEQUENCE NLKAIKSMKE MRQKVDADFI VGNIANPKAV DDLTFADAVK VGIGPGSICT DATA SEQUENCE TRIVAGVGVP QITAVAMVAD RAQEYGLYVI ADGGIRYSGD IVKAIAAGAD DATA SEQUENCE AVMLGNLLAG TKEAPGKEVI INGRKYKQYR GMGSLGAMMK XXXXXXXXXX DATA SEQUENCE YMKTRKFVPE GVEGVVPYRG TVSEVLYQLV GGLKAGMGYV GARNIRELKE DATA SEQUENCE KGEFVIITHA GIKESHPHDI IITNEAPN 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.412 176.600 -0.314 0.000 0.988 3 K CA 0.000 56.117 56.287 -0.283 0.000 0.838 3 K CB 0.000 32.204 32.500 -0.493 0.000 1.064 4 F N 2.136 122.084 119.950 -0.004 0.000 2.206 4 F HA -0.005 4.523 4.527 0.001 0.000 0.298 4 F C 2.225 178.021 175.800 -0.007 0.000 1.090 4 F CA 1.131 59.127 58.000 -0.006 0.000 1.323 4 F CB -0.216 38.781 39.000 -0.006 0.000 1.028 4 F HN -0.104 nan 8.300 nan 0.000 0.492 5 V N -0.143 119.856 119.914 0.141 0.000 2.515 5 V HA -0.226 3.895 4.120 0.001 0.000 0.250 5 V C 2.037 178.152 176.094 0.036 0.000 1.058 5 V CA 1.693 64.041 62.300 0.079 0.000 1.064 5 V CB -0.564 31.293 31.823 0.058 0.000 0.675 5 V HN 0.331 nan 8.190 nan 0.000 0.461 6 E N -0.150 120.054 120.200 0.007 0.000 2.204 6 E HA -0.186 4.165 4.350 0.001 0.000 0.194 6 E C 2.231 178.827 176.600 -0.008 0.000 0.989 6 E CA 0.739 57.132 56.400 -0.012 0.000 0.824 6 E CB -0.080 29.598 29.700 -0.037 0.000 0.756 6 E HN 0.569 nan 8.360 nan 0.000 0.477 7 K N 0.456 120.857 120.400 0.002 0.000 2.097 7 K HA -0.121 4.200 4.320 0.001 0.000 0.206 7 K C 2.103 178.713 176.600 0.017 0.000 1.049 7 K CA 0.930 57.225 56.287 0.013 0.000 0.933 7 K CB -0.010 32.520 32.500 0.051 0.000 0.717 7 K HN 0.145 nan 8.250 nan 0.000 0.442 8 L N 0.528 121.767 121.223 0.027 0.000 2.095 8 L HA -0.108 4.233 4.340 0.001 0.000 0.204 8 L C 2.138 179.011 176.870 0.004 0.000 1.080 8 L CA 1.080 55.929 54.840 0.016 0.000 0.759 8 L CB -0.340 41.734 42.059 0.024 0.000 0.914 8 L HN 0.175 nan 8.230 nan 0.000 0.439 9 E N 0.644 120.847 120.200 0.006 0.000 2.110 9 E HA -0.194 4.157 4.350 0.001 0.000 0.193 9 E C 1.715 178.312 176.600 -0.005 0.000 0.988 9 E CA 1.008 57.408 56.400 0.000 0.000 0.804 9 E CB 0.046 29.747 29.700 0.001 0.000 0.745 9 E HN 0.434 nan 8.360 nan 0.000 0.458 10 K N 0.483 120.879 120.400 -0.007 0.000 2.404 10 K HA 0.202 4.523 4.320 0.001 0.000 0.194 10 K C 0.347 176.938 176.600 -0.014 0.000 1.023 10 K CA -0.177 56.103 56.287 -0.010 0.000 1.094 10 K CB 0.662 33.154 32.500 -0.012 0.000 0.841 10 K HN -0.030 nan 8.250 nan 0.000 0.523 11 A N 2.617 125.427 122.820 -0.016 0.000 2.546 11 A HA 0.092 4.413 4.320 0.001 0.000 0.243 11 A C 0.557 178.118 177.584 -0.039 0.000 1.063 11 A CA -0.229 51.793 52.037 -0.025 0.000 0.757 11 A CB -0.496 18.489 19.000 -0.025 0.000 0.991 11 A HN 0.440 nan 8.150 nan 0.000 0.503 12 I N -0.581 119.961 120.570 -0.048 0.000 2.720 12 I HA 0.522 4.693 4.170 0.001 0.000 0.287 12 I C 0.220 176.268 176.117 -0.114 0.000 1.090 12 I CA -0.817 60.444 61.300 -0.066 0.000 1.384 12 I CB 0.752 38.717 38.000 -0.059 0.000 1.420 12 I HN 0.461 nan 8.210 nan 0.000 0.575 13 K N 3.894 124.195 120.400 -0.165 0.000 2.253 13 K HA 0.533 4.854 4.320 0.001 0.000 0.277 13 K C -0.346 175.960 176.600 -0.489 0.000 1.053 13 K CA -0.258 55.849 56.287 -0.300 0.000 0.892 13 K CB 1.098 33.416 32.500 -0.303 0.000 1.102 13 K HN 0.879 nan 8.250 nan 0.000 0.469 14 G N 3.477 112.007 108.800 -0.450 0.000 2.356 14 G HA2 0.460 4.421 3.960 0.001 0.000 0.322 14 G HA3 0.460 4.421 3.960 0.001 0.000 0.322 14 G C -1.386 173.196 174.900 -0.529 0.000 1.125 14 G CA -0.368 44.480 45.100 -0.421 0.000 0.885 14 G HN 0.468 nan 8.290 nan 0.000 0.467 15 Y N -0.069 120.161 120.300 -0.116 0.000 2.468 15 Y HA 0.656 5.207 4.550 0.001 0.000 0.342 15 Y C 0.825 176.601 175.900 -0.206 0.000 1.021 15 Y CA -0.781 57.233 58.100 -0.144 0.000 1.079 15 Y CB 2.597 40.953 38.460 -0.172 0.000 1.226 15 Y HN 0.582 nan 8.280 nan 0.000 0.460 16 T N 0.482 115.030 114.554 -0.010 0.000 2.919 16 T HA 0.346 4.696 4.350 0.001 0.000 0.282 16 T C 0.925 175.528 174.700 -0.162 0.000 1.020 16 T CA -0.466 61.526 62.100 -0.180 0.000 0.994 16 T CB 0.468 69.295 68.868 -0.068 0.000 1.180 16 T HN 0.393 nan 8.240 nan 0.000 0.566 17 F N 0.980 120.949 119.950 0.031 0.000 2.087 17 F HA -0.084 4.444 4.527 0.001 0.000 0.299 17 F C 2.322 178.147 175.800 0.042 0.000 1.100 17 F CA 1.509 59.528 58.000 0.032 0.000 1.226 17 F CB -0.578 38.462 39.000 0.067 0.000 0.983 17 F HN 0.510 nan 8.300 nan 0.000 0.479 18 D N -0.332 120.223 120.400 0.257 0.000 2.350 18 D HA -0.112 4.529 4.640 0.001 0.000 0.216 18 D C 1.524 177.889 176.300 0.107 0.000 0.968 18 D CA 0.873 54.986 54.000 0.188 0.000 0.894 18 D CB -0.437 40.489 40.800 0.211 0.000 0.909 18 D HN 0.332 nan 8.370 nan 0.000 0.520 19 D N 0.032 120.476 120.400 0.072 0.000 2.347 19 D HA -0.024 4.617 4.640 0.001 0.000 0.213 19 D C 0.910 177.155 176.300 -0.092 0.000 0.985 19 D CA 0.311 54.326 54.000 0.024 0.000 0.879 19 D CB 0.856 41.720 40.800 0.107 0.000 0.919 19 D HN 0.167 nan 8.370 nan 0.000 0.526 20 V N -2.217 117.648 119.914 -0.081 0.000 3.040 20 V HA 0.675 4.796 4.120 0.001 0.000 0.312 20 V C -0.865 175.251 176.094 0.036 0.000 1.115 20 V CA -0.992 61.247 62.300 -0.102 0.000 0.998 20 V CB 2.806 34.433 31.823 -0.327 0.000 1.042 20 V HN -0.174 nan 8.190 nan 0.000 0.433 21 L N 2.052 123.337 121.223 0.104 0.000 2.393 21 L HA 0.595 4.936 4.340 0.001 0.000 0.260 21 L C -0.920 176.065 176.870 0.191 0.000 1.002 21 L CA -0.692 54.215 54.840 0.111 0.000 0.818 21 L CB 2.429 44.500 42.059 0.020 0.000 1.369 21 L HN 0.592 nan 8.230 nan 0.000 0.412 22 L N 2.546 123.830 121.223 0.102 0.000 2.334 22 L HA 0.457 4.797 4.340 0.001 0.000 0.277 22 L C -0.328 176.519 176.870 -0.039 0.000 1.075 22 L CA -0.448 54.389 54.840 -0.006 0.000 0.804 22 L CB 1.500 43.524 42.059 -0.058 0.000 1.174 22 L HN 0.401 nan 8.230 nan 0.000 0.438 23 I N 5.101 125.636 120.570 -0.059 0.000 2.371 23 I HA 0.208 4.379 4.170 0.001 0.000 0.290 23 I C -1.794 174.309 176.117 -0.023 0.000 1.028 23 I CA -1.846 59.432 61.300 -0.036 0.000 1.345 23 I CB 0.977 38.957 38.000 -0.033 0.000 1.407 23 I HN 0.364 nan 8.210 nan 0.000 0.501 24 P HA 0.080 nan 4.420 nan 0.000 0.269 24 P C -1.029 176.290 177.300 0.033 0.000 1.209 24 P CA -0.132 63.005 63.100 0.062 0.000 0.776 24 P CB 0.932 32.705 31.700 0.121 0.000 0.876 25 Q N -0.147 119.673 119.800 0.034 0.000 2.605 25 Q HA 0.578 4.919 4.340 0.001 0.000 0.296 25 Q C -0.603 175.399 176.000 0.004 0.000 1.056 25 Q CA -1.074 54.734 55.803 0.007 0.000 0.778 25 Q CB 1.852 30.585 28.738 -0.009 0.000 1.497 25 Q HN 0.549 nan 8.270 nan 0.000 0.443 26 A N 0.794 123.610 122.820 -0.006 0.000 2.520 26 A HA 0.354 4.675 4.320 0.001 0.000 0.245 26 A C 0.025 177.598 177.584 -0.018 0.000 1.072 26 A CA 0.587 52.616 52.037 -0.013 0.000 0.761 26 A CB -0.031 18.961 19.000 -0.013 0.000 1.004 26 A HN 0.441 nan 8.150 nan 0.000 0.499 27 T N 1.391 115.929 114.554 -0.028 0.000 2.841 27 T HA 0.413 4.763 4.350 0.001 0.000 0.285 27 T C 0.565 175.245 174.700 -0.035 0.000 0.991 27 T CA -0.450 61.630 62.100 -0.033 0.000 0.966 27 T CB 0.921 69.760 68.868 -0.048 0.000 0.962 27 T HN 0.730 nan 8.240 nan 0.000 0.438 28 E N 2.488 122.671 120.200 -0.028 0.000 2.251 28 E HA 0.195 4.546 4.350 0.001 0.000 0.194 28 E C -0.147 176.437 176.600 -0.028 0.000 0.964 28 E CA 0.388 56.772 56.400 -0.026 0.000 0.868 28 E CB 0.719 30.407 29.700 -0.020 0.000 0.828 28 E HN 0.405 nan 8.360 nan 0.000 0.481 29 V N 1.998 121.896 119.914 -0.028 0.000 2.623 29 V HA 0.328 4.449 4.120 0.001 0.000 0.304 29 V C -0.891 175.183 176.094 -0.033 0.000 1.054 29 V CA -0.687 61.596 62.300 -0.028 0.000 0.882 29 V CB 1.589 33.400 31.823 -0.020 0.000 1.002 29 V HN 0.289 nan 8.190 nan 0.000 0.424 30 E N 4.788 124.963 120.200 -0.041 0.000 2.398 30 E HA 0.511 4.862 4.350 0.001 0.000 0.280 30 E C -2.876 173.691 176.600 -0.055 0.000 1.122 30 E CA -1.009 55.362 56.400 -0.048 0.000 0.873 30 E CB 1.491 31.152 29.700 -0.065 0.000 1.294 30 E HN 0.346 nan 8.360 nan 0.000 0.435 31 P HA 0.256 nan 4.420 nan 0.000 0.269 31 P C 0.268 177.549 177.300 -0.031 0.000 1.231 31 P CA 0.088 63.164 63.100 -0.041 0.000 0.865 31 P CB 0.388 32.063 31.700 -0.041 0.000 1.243 32 K N 0.431 120.814 120.400 -0.029 0.000 2.442 32 K HA -0.038 4.283 4.320 0.001 0.000 0.198 32 K C 0.374 176.965 176.600 -0.015 0.000 1.042 32 K CA 0.867 57.142 56.287 -0.020 0.000 0.958 32 K CB -0.184 32.309 32.500 -0.012 0.000 0.766 32 K HN 0.199 nan 8.250 nan 0.000 0.474 33 D N 0.864 121.254 120.400 -0.017 0.000 2.388 33 D HA 0.041 4.682 4.640 0.001 0.000 0.221 33 D C -0.229 176.064 176.300 -0.013 0.000 1.133 33 D CA 0.074 54.066 54.000 -0.013 0.000 0.831 33 D CB 0.541 41.333 40.800 -0.014 0.000 0.962 33 D HN -0.138 nan 8.370 nan 0.000 0.502 34 V N 1.301 121.206 119.914 -0.016 0.000 2.614 34 V HA 0.041 4.162 4.120 0.001 0.000 0.291 34 V C 0.207 176.294 176.094 -0.011 0.000 1.049 34 V CA -0.356 61.936 62.300 -0.014 0.000 1.038 34 V CB 1.566 33.379 31.823 -0.016 0.000 0.980 34 V HN -0.005 nan 8.190 nan 0.000 0.481 35 D N 2.929 123.324 120.400 -0.008 0.000 2.280 35 D HA 0.399 5.040 4.640 0.001 0.000 0.236 35 D C 0.433 176.730 176.300 -0.005 0.000 1.082 35 D CA -0.473 53.523 54.000 -0.005 0.000 0.834 35 D CB 1.662 42.461 40.800 -0.003 0.000 1.100 35 D HN 0.351 nan 8.370 nan 0.000 0.486 36 V N 1.623 121.533 119.914 -0.007 0.000 3.271 36 V HA 0.257 4.378 4.120 0.001 0.000 0.327 36 V C 0.547 176.637 176.094 -0.006 0.000 1.389 36 V CA -0.142 62.154 62.300 -0.007 0.000 1.156 36 V CB -0.885 30.930 31.823 -0.013 0.000 1.103 36 V HN 0.490 nan 8.190 nan 0.000 0.453 37 S N 0.464 116.161 115.700 -0.006 0.000 2.573 37 S HA 0.508 4.979 4.470 0.001 0.000 0.277 37 S C 0.138 174.730 174.600 -0.012 0.000 1.346 37 S CA 0.421 58.615 58.200 -0.010 0.000 1.034 37 S CB 1.343 64.538 63.200 -0.009 0.000 0.879 37 S HN 0.768 nan 8.310 nan 0.000 0.528 38 T N 0.439 114.978 114.554 -0.025 0.000 2.942 38 T HA 0.407 4.758 4.350 0.001 0.000 0.327 38 T C -1.241 173.410 174.700 -0.082 0.000 1.360 38 T CA -0.789 61.292 62.100 -0.032 0.000 1.055 38 T CB 1.332 70.192 68.868 -0.014 0.000 1.261 38 T HN 0.878 nan 8.240 nan 0.000 0.485 39 R N 3.770 124.190 120.500 -0.133 0.000 2.312 39 R HA 0.599 4.940 4.340 0.001 0.000 0.311 39 R C 1.122 177.118 176.300 -0.506 0.000 1.004 39 R CA -0.373 55.539 56.100 -0.314 0.000 0.902 39 R CB 0.433 30.507 30.300 -0.377 0.000 1.073 39 R HN 0.744 nan 8.270 nan 0.000 0.457 40 I N -0.566 119.724 120.570 -0.467 0.000 4.323 40 I HA 0.295 4.465 4.170 0.001 0.000 0.328 40 I C -0.185 175.721 176.117 -0.352 0.000 1.310 40 I CA -0.344 60.752 61.300 -0.340 0.000 1.186 40 I CB 0.994 38.929 38.000 -0.109 0.000 1.130 40 I HN 0.545 nan 8.210 nan 0.000 0.411 41 T N -3.511 110.788 114.554 -0.426 0.000 2.821 41 T HA 0.464 4.814 4.350 0.001 0.000 0.306 41 T C -2.566 172.058 174.700 -0.128 0.000 1.313 41 T CA -1.299 60.723 62.100 -0.130 0.000 1.012 41 T CB 1.603 70.469 68.868 -0.005 0.000 1.298 41 T HN -0.347 nan 8.240 nan 0.000 0.502 42 P HA -0.051 nan 4.420 nan 0.000 0.217 42 P C 0.886 178.196 177.300 0.016 0.000 1.148 42 P CA 1.132 64.280 63.100 0.081 0.000 0.834 42 P CB 0.053 31.820 31.700 0.111 0.000 0.783 43 N N -1.728 116.974 118.700 0.003 0.000 2.184 43 N HA 0.102 4.843 4.740 0.001 0.000 0.206 43 N C -0.589 174.904 175.510 -0.027 0.000 1.151 43 N CA 0.258 53.305 53.050 -0.004 0.000 0.878 43 N CB 1.369 39.865 38.487 0.014 0.000 1.014 43 N HN 0.009 nan 8.380 nan 0.000 0.512 44 V N 1.359 121.236 119.914 -0.062 0.000 2.482 44 V HA 0.300 4.421 4.120 0.001 0.000 0.295 44 V C -0.190 175.836 176.094 -0.114 0.000 1.026 44 V CA -0.889 61.368 62.300 -0.070 0.000 0.856 44 V CB 2.477 34.267 31.823 -0.055 0.000 1.001 44 V HN -0.050 nan 8.190 nan 0.000 0.424 45 K N 5.474 125.824 120.400 -0.083 0.000 2.376 45 K HA 0.720 5.041 4.320 0.001 0.000 0.257 45 K C -1.202 175.365 176.600 -0.055 0.000 0.939 45 K CA -0.639 55.596 56.287 -0.087 0.000 0.809 45 K CB 1.482 33.941 32.500 -0.068 0.000 1.121 45 K HN 0.627 nan 8.250 nan 0.000 0.425 46 L N 3.228 124.419 121.223 -0.054 0.000 2.399 46 L HA 0.291 4.632 4.340 0.001 0.000 0.265 46 L C 1.052 177.908 176.870 -0.023 0.000 1.089 46 L CA -0.933 53.887 54.840 -0.034 0.000 0.802 46 L CB 0.939 42.978 42.059 -0.032 0.000 1.180 46 L HN 0.704 nan 8.230 nan 0.000 0.454 47 N N 1.588 120.280 118.700 -0.013 0.000 2.424 47 N HA 0.146 4.886 4.740 0.001 0.000 0.178 47 N C -0.139 175.367 175.510 -0.006 0.000 1.060 47 N CA 0.516 53.562 53.050 -0.005 0.000 0.901 47 N CB 0.404 38.894 38.487 0.005 0.000 0.979 47 N HN 0.532 nan 8.380 nan 0.000 0.451 48 I N -2.863 117.701 120.570 -0.009 0.000 2.619 48 I HA 0.421 4.592 4.170 0.001 0.000 0.292 48 I C -2.662 173.447 176.117 -0.013 0.000 1.100 48 I CA -2.357 58.937 61.300 -0.011 0.000 1.043 48 I CB 3.098 41.092 38.000 -0.010 0.000 1.239 48 I HN -0.311 nan 8.210 nan 0.000 0.420 49 P HA 0.290 nan 4.420 nan 0.000 0.249 49 P C -0.584 176.712 177.300 -0.007 0.000 1.686 49 P CA 0.382 63.478 63.100 -0.006 0.000 0.873 49 P CB -0.367 31.335 31.700 0.004 0.000 1.828 50 I N 0.808 121.371 120.570 -0.013 0.000 2.534 50 I HA 0.331 4.502 4.170 0.001 0.000 0.288 50 I C -0.456 175.652 176.117 -0.016 0.000 1.077 50 I CA -1.165 60.126 61.300 -0.015 0.000 1.051 50 I CB 2.249 40.235 38.000 -0.023 0.000 1.234 50 I HN -0.186 nan 8.210 nan 0.000 0.425 51 L N 4.741 125.957 121.223 -0.012 0.000 2.342 51 L HA 0.532 4.873 4.340 0.001 0.000 0.271 51 L C 0.206 177.069 176.870 -0.011 0.000 1.008 51 L CA -0.337 54.496 54.840 -0.011 0.000 0.818 51 L CB 2.128 44.184 42.059 -0.005 0.000 1.296 51 L HN 0.638 nan 8.230 nan 0.000 0.427 52 S N 1.002 116.696 115.700 -0.011 0.000 2.525 52 S HA 0.815 5.286 4.470 0.001 0.000 0.278 52 S C 0.141 174.748 174.600 0.011 0.000 1.234 52 S CA -0.694 57.501 58.200 -0.009 0.000 1.058 52 S CB 1.364 64.554 63.200 -0.017 0.000 0.983 52 S HN 0.831 nan 8.310 nan 0.000 0.495 53 A N 2.243 125.078 122.820 0.024 0.000 2.507 53 A HA 0.515 4.836 4.320 0.001 0.000 0.235 53 A C 0.879 178.501 177.584 0.063 0.000 1.070 53 A CA -0.044 52.023 52.037 0.049 0.000 0.768 53 A CB -0.481 18.567 19.000 0.080 0.000 1.011 53 A HN 1.710 nan 8.150 nan 0.000 0.502 54 A N 2.813 125.672 122.820 0.065 0.000 3.126 54 A HA 0.546 4.867 4.320 0.001 0.000 0.268 54 A C 0.198 177.847 177.584 0.108 0.000 1.605 54 A CA -0.092 52.001 52.037 0.093 0.000 1.305 54 A CB -0.849 18.192 19.000 0.069 0.000 1.160 54 A HN 0.751 nan 8.150 nan 0.000 0.609 55 M N 0.367 120.021 119.600 0.089 0.000 2.530 55 M HA 0.253 4.734 4.480 0.001 0.000 0.307 55 M C 0.247 176.441 176.300 -0.176 0.000 1.161 55 M CA -0.779 54.515 55.300 -0.010 0.000 0.903 55 M CB 2.123 34.750 32.600 0.044 0.000 1.711 55 M HN 0.504 nan 8.290 nan 0.000 0.451 56 D N -0.835 119.273 120.400 -0.488 0.000 2.392 56 D HA -0.104 4.537 4.640 0.001 0.000 0.228 56 D C 1.083 177.231 176.300 -0.253 0.000 1.003 56 D CA 0.995 54.514 54.000 -0.801 0.000 0.917 56 D CB -0.437 39.904 40.800 -0.764 0.000 0.890 56 D HN 0.722 nan 8.370 nan 0.000 0.532 57 T N -3.750 110.754 114.554 -0.084 0.000 3.132 57 T HA 0.381 4.732 4.350 0.001 0.000 0.274 57 T C 1.109 175.863 174.700 0.090 0.000 1.011 57 T CA -0.264 61.858 62.100 0.037 0.000 0.899 57 T CB 0.312 69.248 68.868 0.113 0.000 1.089 57 T HN 0.054 nan 8.240 nan 0.000 0.543 58 V N 0.141 120.095 119.914 0.066 0.000 3.161 58 V HA 0.309 4.430 4.120 0.001 0.000 0.221 58 V C 0.496 176.611 176.094 0.035 0.000 1.296 58 V CA 0.229 62.562 62.300 0.054 0.000 1.306 58 V CB 0.607 32.479 31.823 0.082 0.000 1.171 58 V HN 0.423 nan 8.190 nan 0.000 0.513 59 T N 2.453 117.056 114.554 0.083 0.000 2.833 59 T HA 0.587 4.938 4.350 0.001 0.000 0.297 59 T C -0.563 174.218 174.700 0.136 0.000 1.015 59 T CA -0.310 61.838 62.100 0.079 0.000 0.963 59 T CB 1.625 70.530 68.868 0.062 0.000 0.955 59 T HN 0.311 nan 8.240 nan 0.000 0.449 60 E N 1.285 121.511 120.200 0.042 0.000 2.449 60 E HA 0.259 4.610 4.350 0.001 0.000 0.254 60 E C 0.899 177.492 176.600 -0.012 0.000 0.907 60 E CA -1.038 55.383 56.400 0.035 0.000 0.840 60 E CB 1.104 30.829 29.700 0.041 0.000 1.459 60 E HN 0.700 nan 8.360 nan 0.000 0.407 61 W N 1.092 122.382 121.300 -0.017 0.000 2.305 61 W HA -0.210 4.451 4.660 0.002 0.000 0.308 61 W C 0.994 177.503 176.519 -0.017 0.000 1.226 61 W CA 1.483 58.815 57.345 -0.022 0.000 1.253 61 W CB -0.665 28.780 29.460 -0.025 0.000 1.146 61 W HN 0.592 nan 8.180 nan 0.000 0.507 62 E N 0.564 120.125 120.200 -1.066 0.000 2.077 62 E HA -0.269 4.082 4.350 0.001 0.000 0.193 62 E C 2.185 178.566 176.600 -0.366 0.000 0.989 62 E CA 2.094 57.937 56.400 -0.930 0.000 0.800 62 E CB -0.436 28.639 29.700 -1.042 0.000 0.746 62 E HN 0.183 nan 8.360 nan 0.000 0.452 63 M N 1.094 120.536 119.600 -0.265 0.000 2.086 63 M HA -0.102 4.379 4.480 0.001 0.000 0.261 63 M C 2.113 178.359 176.300 -0.090 0.000 1.067 63 M CA 1.900 57.115 55.300 -0.142 0.000 1.116 63 M CB -0.400 32.143 32.600 -0.094 0.000 1.348 63 M HN 0.039 nan 8.290 nan 0.000 0.407 64 A N -0.767 122.022 122.820 -0.053 0.000 1.940 64 A HA -0.112 4.209 4.320 0.001 0.000 0.219 64 A C 2.210 179.785 177.584 -0.015 0.000 1.176 64 A CA 2.110 54.140 52.037 -0.012 0.000 0.631 64 A CB -1.336 17.683 19.000 0.033 0.000 0.814 64 A HN 0.421 nan 8.150 nan 0.000 0.446 65 V N -0.315 119.596 119.914 -0.005 0.000 2.307 65 V HA -0.229 3.892 4.120 0.001 0.000 0.245 65 V C 3.070 179.103 176.094 -0.101 0.000 1.045 65 V CA 1.932 64.223 62.300 -0.015 0.000 1.024 65 V CB -1.202 30.655 31.823 0.056 0.000 0.651 65 V HN 0.623 nan 8.190 nan 0.000 0.449 66 A N -0.584 122.166 122.820 -0.116 0.000 1.902 66 A HA -0.227 4.094 4.320 0.001 0.000 0.217 66 A C 2.235 179.755 177.584 -0.108 0.000 1.181 66 A CA 2.035 53.992 52.037 -0.133 0.000 0.623 66 A CB -0.462 18.472 19.000 -0.111 0.000 0.818 66 A HN 0.405 nan 8.150 nan 0.000 0.443 67 M N -0.444 119.109 119.600 -0.078 0.000 2.086 67 M HA -0.106 4.375 4.480 0.001 0.000 0.261 67 M C 2.545 178.813 176.300 -0.054 0.000 1.067 67 M CA 1.701 56.968 55.300 -0.056 0.000 1.116 67 M CB -1.582 30.993 32.600 -0.042 0.000 1.348 67 M HN 0.480 nan 8.290 nan 0.000 0.407 68 A N -0.047 122.739 122.820 -0.058 0.000 1.933 68 A HA -0.155 4.166 4.320 0.001 0.000 0.218 68 A C 2.299 179.839 177.584 -0.073 0.000 1.175 68 A CA 1.445 53.452 52.037 -0.051 0.000 0.628 68 A CB -0.623 18.354 19.000 -0.039 0.000 0.814 68 A HN 0.471 nan 8.150 nan 0.000 0.444 69 R N -0.431 119.981 120.500 -0.146 0.000 2.152 69 R HA -0.063 4.278 4.340 0.001 0.000 0.232 69 R C 1.063 177.313 176.300 -0.082 0.000 1.117 69 R CA 1.177 57.136 56.100 -0.234 0.000 0.981 69 R CB -0.035 29.876 30.300 -0.648 0.000 0.870 69 R HN 0.439 nan 8.270 nan 0.000 0.451 70 E N -0.917 119.253 120.200 -0.049 0.000 2.479 70 E HA 0.085 4.436 4.350 0.001 0.000 0.193 70 E C 1.019 177.628 176.600 0.015 0.000 1.049 70 E CA 0.598 57.007 56.400 0.014 0.000 0.870 70 E CB 1.053 30.759 29.700 0.011 0.000 0.944 70 E HN 0.501 nan 8.360 nan 0.000 0.492 71 G N 0.620 109.420 108.800 -0.001 0.000 2.176 71 G HA2 -0.210 3.751 3.960 0.001 0.000 0.232 71 G HA3 -0.210 3.751 3.960 0.001 0.000 0.232 71 G C 0.658 175.551 174.900 -0.011 0.000 0.986 71 G CA 0.016 45.116 45.100 0.000 0.000 0.643 71 G HN 0.541 nan 8.290 nan 0.000 0.522 72 G N -1.029 107.761 108.800 -0.017 0.000 2.606 72 G HA2 0.791 4.752 3.960 0.001 0.000 0.262 72 G HA3 0.791 4.752 3.960 0.001 0.000 0.262 72 G C -0.857 174.030 174.900 -0.022 0.000 1.394 72 G CA -0.285 44.803 45.100 -0.020 0.000 1.044 72 G HN 1.098 nan 8.290 nan 0.000 0.553 73 L N -0.734 120.476 121.223 -0.021 0.000 2.455 73 L HA 0.729 5.070 4.340 0.001 0.000 0.264 73 L C 0.059 176.920 176.870 -0.015 0.000 0.968 73 L CA -0.360 54.469 54.840 -0.018 0.000 0.827 73 L CB 1.895 43.944 42.059 -0.017 0.000 1.317 73 L HN 0.771 nan 8.230 nan 0.000 0.407 74 G N 3.266 112.060 108.800 -0.011 0.000 2.379 74 G HA2 0.586 4.546 3.960 0.001 0.000 0.327 74 G HA3 0.586 4.546 3.960 0.001 0.000 0.327 74 G C -1.444 173.458 174.900 0.002 0.000 1.145 74 G CA -0.489 44.608 45.100 -0.006 0.000 0.905 74 G HN 0.459 nan 8.290 nan 0.000 0.466 75 V N 4.600 124.520 119.914 0.009 0.000 2.294 75 V HA 0.193 4.314 4.120 0.001 0.000 0.272 75 V C 0.186 176.294 176.094 0.023 0.000 1.027 75 V CA -0.988 61.319 62.300 0.011 0.000 0.823 75 V CB 0.898 32.727 31.823 0.010 0.000 1.030 75 V HN 0.545 nan 8.190 nan 0.000 0.457 76 I N 5.206 125.779 120.570 0.005 0.000 2.668 76 I HA 0.046 4.216 4.170 0.001 0.000 0.285 76 I C 1.048 177.143 176.117 -0.037 0.000 1.168 76 I CA 0.318 61.602 61.300 -0.026 0.000 1.424 76 I CB -0.209 37.755 38.000 -0.060 0.000 1.377 76 I HN 0.852 nan 8.210 nan 0.000 0.560 77 H N 6.471 125.541 119.070 -0.001 0.000 2.745 77 H HA 0.255 4.812 4.556 0.002 0.000 0.373 77 H C 0.777 176.095 175.328 -0.016 0.000 1.226 77 H CA -0.567 55.477 56.048 -0.006 0.000 1.435 77 H CB 0.417 30.176 29.762 -0.004 0.000 1.461 77 H HN 0.570 nan 8.280 nan 0.000 0.616 78 R N 1.013 121.583 120.500 0.116 0.000 2.507 78 R HA 0.114 4.455 4.340 0.001 0.000 0.298 78 R C -0.289 176.080 176.300 0.115 0.000 0.999 78 R CA -0.310 55.819 56.100 0.049 0.000 1.082 78 R CB -0.267 30.063 30.300 0.051 0.000 1.246 78 R HN 0.458 nan 8.270 nan 0.000 0.553 79 N N 2.404 121.290 118.700 0.309 0.000 3.331 79 N HA 0.159 4.900 4.740 0.001 0.000 0.303 79 N C -0.676 174.750 175.510 -0.140 0.000 1.326 79 N CA -0.294 52.868 53.050 0.186 0.000 1.207 79 N CB 0.096 38.678 38.487 0.159 0.000 1.477 79 N HN 0.498 nan 8.380 nan 0.000 0.541 80 M N -2.470 116.908 119.600 -0.370 0.000 2.949 80 M HA 0.535 5.016 4.480 0.001 0.000 0.270 80 M C -0.116 175.984 176.300 -0.333 0.000 1.221 80 M CA -1.249 53.550 55.300 -0.835 0.000 0.818 80 M CB 0.491 32.822 32.600 -0.449 0.000 1.635 80 M HN -0.078 nan 8.290 nan 0.000 0.492 81 G N 0.387 109.085 108.800 -0.170 0.000 2.606 81 G HA2 0.459 4.420 3.960 0.001 0.000 0.252 81 G HA3 0.459 4.420 3.960 0.001 0.000 0.252 81 G C 0.490 175.397 174.900 0.012 0.000 1.206 81 G CA -0.774 44.374 45.100 0.081 0.000 0.861 81 G HN 0.780 nan 8.290 nan 0.000 0.561 82 I N -0.281 120.313 120.570 0.041 0.000 2.163 82 I HA -0.175 3.996 4.170 0.001 0.000 0.243 82 I C 2.645 178.764 176.117 0.003 0.000 1.085 82 I CA 1.658 62.970 61.300 0.019 0.000 1.347 82 I CB -0.097 37.923 38.000 0.033 0.000 1.044 82 I HN 0.570 nan 8.210 nan 0.000 0.408 83 E N 1.254 121.461 120.200 0.011 0.000 2.153 83 E HA -0.248 4.103 4.350 0.001 0.000 0.194 83 E C 1.978 178.569 176.600 -0.014 0.000 0.988 83 E CA 1.408 57.809 56.400 0.001 0.000 0.811 83 E CB -0.092 29.614 29.700 0.011 0.000 0.746 83 E HN 0.403 nan 8.360 nan 0.000 0.466 84 E N -0.294 119.893 120.200 -0.022 0.000 2.106 84 E HA -0.203 4.148 4.350 0.001 0.000 0.192 84 E C 2.006 178.569 176.600 -0.062 0.000 0.984 84 E CA 0.925 57.299 56.400 -0.043 0.000 0.806 84 E CB -0.018 29.642 29.700 -0.067 0.000 0.750 84 E HN 0.361 nan 8.360 nan 0.000 0.458 85 Q N 0.289 120.044 119.800 -0.074 0.000 2.119 85 Q HA -0.135 4.206 4.340 0.001 0.000 0.201 85 Q C 2.305 178.276 176.000 -0.049 0.000 0.972 85 Q CA 1.691 57.443 55.803 -0.084 0.000 0.847 85 Q CB 0.126 28.812 28.738 -0.088 0.000 0.903 85 Q HN 0.317 nan 8.270 nan 0.000 0.433 86 V N -1.240 118.655 119.914 -0.033 0.000 2.427 86 V HA -0.164 3.957 4.120 0.001 0.000 0.248 86 V C 1.804 177.879 176.094 -0.032 0.000 1.051 86 V CA 1.666 63.952 62.300 -0.023 0.000 1.048 86 V CB -0.562 31.252 31.823 -0.014 0.000 0.666 86 V HN 0.200 nan 8.190 nan 0.000 0.456 87 E N 0.325 120.501 120.200 -0.040 0.000 2.106 87 E HA -0.147 4.204 4.350 0.001 0.000 0.192 87 E C 2.415 178.972 176.600 -0.071 0.000 0.984 87 E CA 1.327 57.692 56.400 -0.059 0.000 0.806 87 E CB -0.361 29.302 29.700 -0.062 0.000 0.750 87 E HN 0.695 nan 8.360 nan 0.000 0.458 88 Q N 0.380 120.157 119.800 -0.039 0.000 2.050 88 Q HA -0.095 4.246 4.340 0.001 0.000 0.202 88 Q C 2.460 178.473 176.000 0.022 0.000 0.980 88 Q CA 0.954 56.766 55.803 0.015 0.000 0.840 88 Q CB -0.463 28.296 28.738 0.035 0.000 0.898 88 Q HN 0.173 nan 8.270 nan 0.000 0.424 89 V N 1.700 121.614 119.914 -0.000 0.000 2.287 89 V HA -0.287 3.834 4.120 0.001 0.000 0.248 89 V C 2.322 178.412 176.094 -0.008 0.000 1.053 89 V CA 1.959 64.262 62.300 0.004 0.000 1.027 89 V CB -0.486 31.334 31.823 -0.005 0.000 0.646 89 V HN 0.354 nan 8.190 nan 0.000 0.447 90 K N -0.364 120.018 120.400 -0.030 0.000 2.063 90 K HA -0.223 4.098 4.320 0.001 0.000 0.208 90 K C 2.394 178.954 176.600 -0.067 0.000 1.048 90 K CA 1.650 57.911 56.287 -0.044 0.000 0.928 90 K CB -0.292 32.176 32.500 -0.054 0.000 0.713 90 K HN 0.288 nan 8.250 nan 0.000 0.442 91 R N 0.915 121.348 120.500 -0.113 0.000 2.127 91 R HA -0.127 4.214 4.340 0.001 0.000 0.238 91 R C 2.064 178.319 176.300 -0.076 0.000 1.134 91 R CA 1.052 57.034 56.100 -0.196 0.000 0.975 91 R CB -0.044 29.987 30.300 -0.448 0.000 0.865 91 R HN 0.006 nan 8.270 nan 0.000 0.447 92 V N 1.152 121.080 119.914 0.023 0.000 2.323 92 V HA -0.198 3.923 4.120 0.001 0.000 0.244 92 V C 2.085 178.199 176.094 0.032 0.000 1.041 92 V CA 1.540 63.889 62.300 0.081 0.000 1.025 92 V CB -0.305 31.574 31.823 0.093 0.000 0.656 92 V HN 0.240 nan 8.190 nan 0.000 0.451 93 K N 0.574 120.980 120.400 0.010 0.000 2.281 93 K HA -0.094 4.227 4.320 0.001 0.000 0.203 93 K C 1.763 178.362 176.600 -0.002 0.000 1.046 93 K CA 1.174 57.463 56.287 0.003 0.000 0.938 93 K CB -0.300 32.199 32.500 -0.002 0.000 0.737 93 K HN 0.470 nan 8.250 nan 0.000 0.458 94 R N -0.464 120.027 120.500 -0.014 0.000 2.509 94 R HA 0.270 4.611 4.340 0.001 0.000 0.300 94 R C 1.638 177.930 176.300 -0.012 0.000 0.985 94 R CA 0.192 56.280 56.100 -0.019 0.000 1.092 94 R CB 0.450 30.727 30.300 -0.038 0.000 1.237 94 R HN 0.025 nan 8.270 nan 0.000 0.546 95 A N 1.148 123.972 122.820 0.007 0.000 1.933 95 A HA -0.090 4.231 4.320 0.001 0.000 0.218 95 A C 0.997 178.605 177.584 0.041 0.000 1.175 95 A CA 1.141 53.198 52.037 0.033 0.000 0.628 95 A CB 0.064 19.109 19.000 0.075 0.000 0.814 95 A HN 0.104 nan 8.150 nan 0.000 0.444 208 Y N 3.386 123.693 120.300 0.011 0.000 2.497 208 Y HA 0.277 4.828 4.550 0.001 0.000 0.333 208 Y C 0.740 176.648 175.900 0.013 0.000 1.046 208 Y CA -1.448 56.660 58.100 0.013 0.000 1.160 208 Y CB 1.176 39.646 38.460 0.015 0.000 1.123 208 Y HN 0.069 nan 8.280 nan 0.000 0.638 209 K N -1.386 119.076 120.400 0.102 0.000 2.360 209 K HA -0.154 4.167 4.320 0.001 0.000 0.201 209 K C 0.104 176.748 176.600 0.074 0.000 1.046 209 K CA 2.038 58.367 56.287 0.069 0.000 0.940 209 K CB -0.065 32.458 32.500 0.038 0.000 0.748 209 K HN 0.459 nan 8.250 nan 0.000 0.465 210 N N 0.679 119.436 118.700 0.094 0.000 2.280 210 N HA 0.139 4.880 4.740 0.001 0.000 0.192 210 N C -0.261 175.283 175.510 0.057 0.000 1.109 210 N CA -0.156 52.934 53.050 0.067 0.000 0.855 210 N CB 0.639 39.165 38.487 0.065 0.000 0.974 210 N HN 0.264 nan 8.380 nan 0.000 0.482 211 A N 1.094 123.960 122.820 0.076 0.000 2.555 211 A HA 0.206 4.527 4.320 0.001 0.000 0.233 211 A C 0.379 177.977 177.584 0.023 0.000 1.060 211 A CA -0.119 51.943 52.037 0.041 0.000 0.759 211 A CB 0.082 19.117 19.000 0.058 0.000 0.995 211 A HN 0.102 nan 8.150 nan 0.000 0.506 212 V N 1.124 121.041 119.914 0.005 0.000 2.370 212 V HA 0.741 4.862 4.120 0.001 0.000 0.283 212 V C -0.004 176.091 176.094 0.002 0.000 1.023 212 V CA -0.845 61.456 62.300 0.002 0.000 0.857 212 V CB 0.604 32.422 31.823 -0.008 0.000 0.985 212 V HN 0.914 nan 8.190 nan 0.000 0.443 213 R N 2.577 123.081 120.500 0.007 0.000 2.892 213 R HA 0.627 4.968 4.340 0.001 0.000 0.265 213 R C -0.951 175.353 176.300 0.006 0.000 1.025 213 R CA -0.808 55.297 56.100 0.008 0.000 0.982 213 R CB 1.778 32.087 30.300 0.015 0.000 1.185 213 R HN 0.914 nan 8.270 nan 0.000 0.484 214 D N -0.292 120.112 120.400 0.007 0.000 2.511 214 D HA 0.034 4.674 4.640 0.001 0.000 0.276 214 D C 0.528 176.832 176.300 0.008 0.000 1.220 214 D CA -0.538 53.466 54.000 0.006 0.000 1.077 214 D CB 0.380 41.184 40.800 0.007 0.000 1.126 214 D HN 0.496 nan 8.370 nan 0.000 0.583 215 E N -1.060 119.145 120.200 0.008 0.000 2.171 215 E HA -0.182 4.169 4.350 0.001 0.000 0.197 215 E C 0.721 177.326 176.600 0.008 0.000 0.997 215 E CA 1.022 57.427 56.400 0.008 0.000 0.810 215 E CB -0.113 29.592 29.700 0.008 0.000 0.738 215 E HN 0.347 nan 8.360 nan 0.000 0.467 216 N N -0.560 118.145 118.700 0.008 0.000 2.314 216 N HA 0.031 4.772 4.740 0.001 0.000 0.200 216 N C 0.713 176.229 175.510 0.010 0.000 1.135 216 N CA 0.821 53.876 53.050 0.009 0.000 0.835 216 N CB 1.242 39.734 38.487 0.007 0.000 0.989 216 N HN 0.234 nan 8.380 nan 0.000 0.478 217 G N 1.048 109.855 108.800 0.012 0.000 2.143 217 G HA2 -0.279 3.682 3.960 0.001 0.000 0.248 217 G HA3 -0.279 3.682 3.960 0.001 0.000 0.248 217 G C -0.252 174.658 174.900 0.017 0.000 0.991 217 G CA -0.008 45.102 45.100 0.016 0.000 0.689 217 G HN 0.432 nan 8.290 nan 0.000 0.522 218 E N -0.212 119.996 120.200 0.013 0.000 2.266 218 E HA 0.542 4.892 4.350 0.001 0.000 0.277 218 E C 0.916 177.521 176.600 0.010 0.000 1.018 218 E CA -0.898 55.509 56.400 0.011 0.000 0.840 218 E CB 1.279 30.984 29.700 0.008 0.000 1.082 218 E HN 0.313 nan 8.360 nan 0.000 0.395 219 L N 3.119 124.347 121.223 0.009 0.000 2.543 219 L HA -0.037 4.304 4.340 0.001 0.000 0.285 219 L C 0.361 177.233 176.870 0.003 0.000 1.236 219 L CA 0.191 55.032 54.840 0.002 0.000 0.871 219 L CB -0.132 41.925 42.059 -0.003 0.000 1.121 219 L HN 0.364 nan 8.230 nan 0.000 0.501 220 L N 3.417 124.639 121.223 -0.001 0.000 2.436 220 L HA 0.504 4.845 4.340 0.001 0.000 0.265 220 L C 0.009 176.880 176.870 0.002 0.000 1.168 220 L CA -0.068 54.772 54.840 0.000 0.000 0.815 220 L CB 1.422 43.478 42.059 -0.005 0.000 1.109 220 L HN 0.375 nan 8.230 nan 0.000 0.462 221 V N 1.013 120.929 119.914 0.005 0.000 3.077 221 V HA 0.826 4.947 4.120 0.001 0.000 0.299 221 V C -1.180 174.917 176.094 0.005 0.000 1.276 221 V CA -0.300 62.004 62.300 0.007 0.000 0.993 221 V CB 2.186 34.019 31.823 0.016 0.000 1.076 221 V HN 0.921 nan 8.190 nan 0.000 0.434 222 A N 3.888 126.709 122.820 0.002 0.000 2.386 222 A HA 1.097 5.418 4.320 0.001 0.000 0.308 222 A C -0.473 177.108 177.584 -0.005 0.000 1.128 222 A CA -0.167 51.868 52.037 -0.003 0.000 0.789 222 A CB 2.010 21.004 19.000 -0.009 0.000 1.325 222 A HN 2.318 nan 8.150 nan 0.000 0.437 223 A N -0.297 122.516 122.820 -0.012 0.000 2.520 223 A HA 0.810 5.131 4.320 0.001 0.000 0.298 223 A C -0.249 177.321 177.584 -0.023 0.000 1.051 223 A CA 0.086 52.113 52.037 -0.017 0.000 0.690 223 A CB 1.082 20.072 19.000 -0.016 0.000 1.281 223 A HN 2.369 nan 8.150 nan 0.000 0.402 224 A N 0.687 123.497 122.820 -0.018 0.000 2.293 224 A HA 0.820 5.141 4.320 0.001 0.000 0.302 224 A C 0.148 177.725 177.584 -0.011 0.000 1.119 224 A CA 0.137 52.163 52.037 -0.019 0.000 0.823 224 A CB 0.541 19.544 19.000 0.006 0.000 1.097 224 A HN 2.334 nan 8.150 nan 0.000 0.491 225 V N -0.666 119.236 119.914 -0.019 0.000 3.147 225 V HA 0.813 4.934 4.120 0.001 0.000 0.306 225 V C -0.036 176.061 176.094 0.004 0.000 1.209 225 V CA -0.189 62.114 62.300 0.005 0.000 1.023 225 V CB 1.145 32.976 31.823 0.013 0.000 1.059 225 V HN 1.362 nan 8.190 nan 0.000 0.435 226 S N 1.883 117.606 115.700 0.039 0.000 2.592 226 S HA 0.507 4.978 4.470 0.001 0.000 0.271 226 S C -1.494 173.100 174.600 -0.010 0.000 1.326 226 S CA -0.542 57.688 58.200 0.049 0.000 1.024 226 S CB 1.146 64.427 63.200 0.134 0.000 0.921 226 S HN 0.776 nan 8.310 nan 0.000 0.527 227 P HA -0.014 nan 4.420 nan 0.000 0.221 227 P C 0.222 177.276 177.300 -0.411 0.000 1.145 227 P CA 1.212 64.116 63.100 -0.327 0.000 0.795 227 P CB -0.029 31.326 31.700 -0.575 0.000 0.775 228 F N -2.083 117.895 119.950 0.047 0.000 2.731 228 F HA 0.149 4.677 4.527 0.001 0.000 0.298 228 F C 1.116 176.939 175.800 0.038 0.000 1.106 228 F CA -0.036 57.986 58.000 0.037 0.000 1.329 228 F CB -0.380 38.634 39.000 0.024 0.000 1.100 228 F HN -0.215 nan 8.300 nan 0.000 0.592 229 D N 1.429 121.934 120.400 0.175 0.000 2.688 229 D HA 0.152 4.793 4.640 0.001 0.000 0.228 229 D C 1.594 177.951 176.300 0.095 0.000 1.116 229 D CA 0.275 54.351 54.000 0.126 0.000 1.023 229 D CB -0.280 40.582 40.800 0.104 0.000 1.100 229 D HN 0.258 nan 8.370 nan 0.000 0.487 230 I N 0.703 121.329 120.570 0.095 0.000 2.361 230 I HA -0.231 3.940 4.170 0.001 0.000 0.251 230 I C 2.443 178.597 176.117 0.062 0.000 1.133 230 I CA 0.743 62.088 61.300 0.075 0.000 1.413 230 I CB 0.034 38.071 38.000 0.062 0.000 1.073 230 I HN 0.192 nan 8.210 nan 0.000 0.424 231 K N 1.488 121.923 120.400 0.059 0.000 2.002 231 K HA -0.237 4.084 4.320 0.001 0.000 0.209 231 K C 2.395 179.023 176.600 0.046 0.000 1.048 231 K CA 1.468 57.783 56.287 0.047 0.000 0.930 231 K CB -0.143 32.384 32.500 0.045 0.000 0.714 231 K HN 0.117 nan 8.250 nan 0.000 0.438 232 R N 0.257 120.788 120.500 0.052 0.000 2.091 232 R HA -0.164 4.177 4.340 0.001 0.000 0.238 232 R C 2.184 178.510 176.300 0.044 0.000 1.136 232 R CA 1.541 57.668 56.100 0.045 0.000 0.959 232 R CB -0.397 29.932 30.300 0.049 0.000 0.856 232 R HN 0.328 nan 8.270 nan 0.000 0.437 233 A N 1.203 124.057 122.820 0.057 0.000 1.865 233 A HA -0.173 4.147 4.320 0.001 0.000 0.217 233 A C 2.194 179.814 177.584 0.060 0.000 1.191 233 A CA 1.700 53.779 52.037 0.070 0.000 0.623 233 A CB -0.606 18.458 19.000 0.106 0.000 0.826 233 A HN 0.391 nan 8.150 nan 0.000 0.444 234 I N -0.398 120.203 120.570 0.051 0.000 2.264 234 I HA -0.231 3.940 4.170 0.001 0.000 0.248 234 I C 2.448 178.583 176.117 0.030 0.000 1.111 234 I CA 1.297 62.620 61.300 0.038 0.000 1.382 234 I CB -0.403 37.615 38.000 0.030 0.000 1.060 234 I HN 0.307 nan 8.210 nan 0.000 0.418 235 E N 0.814 121.031 120.200 0.028 0.000 2.072 235 E HA -0.149 4.202 4.350 0.001 0.000 0.191 235 E C 2.369 178.980 176.600 0.017 0.000 0.985 235 E CA 1.129 57.541 56.400 0.020 0.000 0.801 235 E CB -0.319 29.392 29.700 0.018 0.000 0.750 235 E HN 0.505 nan 8.360 nan 0.000 0.452 236 L N 0.815 122.050 121.223 0.021 0.000 2.046 236 L HA -0.202 4.139 4.340 0.001 0.000 0.208 236 L C 2.357 179.240 176.870 0.023 0.000 1.077 236 L CA 1.359 56.209 54.840 0.017 0.000 0.747 236 L CB -0.392 41.679 42.059 0.020 0.000 0.896 236 L HN 0.078 nan 8.230 nan 0.000 0.432 237 D N 0.355 120.775 120.400 0.033 0.000 2.097 237 D HA -0.199 4.442 4.640 0.001 0.000 0.195 237 D C 2.147 178.461 176.300 0.024 0.000 0.989 237 D CA 1.415 55.436 54.000 0.036 0.000 0.827 237 D CB 0.137 40.963 40.800 0.045 0.000 0.966 237 D HN 0.102 nan 8.370 nan 0.000 0.456 238 K N -0.283 120.129 120.400 0.019 0.000 2.148 238 K HA 0.015 4.336 4.320 0.001 0.000 0.204 238 K C 1.968 178.573 176.600 0.008 0.000 1.050 238 K CA 0.933 57.228 56.287 0.012 0.000 0.942 238 K CB -0.049 32.458 32.500 0.010 0.000 0.724 238 K HN 0.122 nan 8.250 nan 0.000 0.446 239 A N 0.538 123.362 122.820 0.007 0.000 2.209 239 A HA 0.090 4.411 4.320 0.001 0.000 0.212 239 A C 1.363 178.948 177.584 0.002 0.000 1.158 239 A CA 1.063 53.100 52.037 0.001 0.000 0.742 239 A CB -0.367 18.631 19.000 -0.003 0.000 0.790 239 A HN 0.434 nan 8.150 nan 0.000 0.472 240 G N -1.639 107.165 108.800 0.008 0.000 2.131 240 G HA2 -0.125 3.835 3.960 0.001 0.000 0.201 240 G HA3 -0.125 3.835 3.960 0.001 0.000 0.201 240 G C 0.261 175.168 174.900 0.012 0.000 1.000 240 G CA 0.091 45.197 45.100 0.009 0.000 0.680 240 G HN 1.105 nan 8.290 nan 0.000 0.514 241 V N 0.688 120.611 119.914 0.015 0.000 2.763 241 V HA 0.225 4.346 4.120 0.001 0.000 0.306 241 V C 1.370 177.477 176.094 0.023 0.000 1.059 241 V CA 1.058 63.368 62.300 0.017 0.000 1.138 241 V CB 0.787 32.620 31.823 0.018 0.000 0.940 241 V HN 0.381 nan 8.190 nan 0.000 0.489 242 D N 3.872 124.283 120.400 0.018 0.000 2.183 242 D HA 0.061 4.702 4.640 0.001 0.000 0.205 242 D C 0.034 176.351 176.300 0.029 0.000 0.962 242 D CA 1.074 55.087 54.000 0.021 0.000 0.849 242 D CB 0.648 41.454 40.800 0.011 0.000 0.978 242 D HN 0.387 nan 8.370 nan 0.000 0.488 243 V N 2.145 122.072 119.914 0.022 0.000 2.686 243 V HA 0.247 4.368 4.120 0.001 0.000 0.306 243 V C -0.437 175.663 176.094 0.009 0.000 1.065 243 V CA -0.775 61.539 62.300 0.023 0.000 0.894 243 V CB 3.036 34.860 31.823 0.003 0.000 1.004 243 V HN -0.049 nan 8.190 nan 0.000 0.424 244 I N 4.666 125.244 120.570 0.014 0.000 2.336 244 I HA 0.402 4.573 4.170 0.001 0.000 0.292 244 I C -0.196 175.816 176.117 -0.175 0.000 0.991 244 I CA -0.417 60.863 61.300 -0.034 0.000 1.227 244 I CB 1.805 39.838 38.000 0.056 0.000 1.366 244 I HN 0.287 nan 8.210 nan 0.000 0.466 245 V N 7.583 127.404 119.914 -0.155 0.000 2.313 245 V HA 0.229 4.350 4.120 0.001 0.000 0.278 245 V C 0.296 176.267 176.094 -0.206 0.000 1.017 245 V CA -0.789 61.397 62.300 -0.190 0.000 0.823 245 V CB 1.638 33.403 31.823 -0.097 0.000 1.010 245 V HN 0.396 nan 8.190 nan 0.000 0.443 246 V N 4.236 123.954 119.914 -0.327 0.000 2.421 246 V HA 0.080 4.201 4.120 0.001 0.000 0.271 246 V C 0.343 176.358 176.094 -0.131 0.000 1.031 246 V CA 0.157 62.318 62.300 -0.232 0.000 1.032 246 V CB 0.955 32.610 31.823 -0.280 0.000 1.009 246 V HN 0.974 nan 8.190 nan 0.000 0.477 247 D N 4.471 124.828 120.400 -0.071 0.000 2.485 247 D HA 0.434 5.075 4.640 0.001 0.000 0.229 247 D C -0.161 176.137 176.300 -0.003 0.000 1.101 247 D CA -0.062 53.921 54.000 -0.029 0.000 0.906 247 D CB 0.720 41.516 40.800 -0.007 0.000 1.019 247 D HN 0.581 nan 8.370 nan 0.000 0.516 248 T N 1.240 115.795 114.554 0.000 0.000 2.906 248 T HA 0.582 4.933 4.350 0.001 0.000 0.295 248 T C 1.154 175.883 174.700 0.048 0.000 1.075 248 T CA -0.466 61.650 62.100 0.026 0.000 1.005 248 T CB 1.756 70.633 68.868 0.016 0.000 1.136 248 T HN 0.163 nan 8.240 nan 0.000 0.498 249 A N 0.316 123.178 122.820 0.070 0.000 1.929 249 A HA -0.000 4.320 4.320 0.001 0.000 0.216 249 A C 0.943 178.615 177.584 0.147 0.000 1.176 249 A CA 1.175 53.262 52.037 0.083 0.000 0.628 249 A CB -0.481 18.561 19.000 0.070 0.000 0.816 249 A HN 0.909 nan 8.150 nan 0.000 0.444 250 H N -1.605 117.485 119.070 0.032 0.000 2.761 250 H HA 0.501 5.058 4.556 0.001 0.000 0.263 250 H C 0.847 176.210 175.328 0.058 0.000 1.292 250 H CA -0.049 56.027 56.048 0.047 0.000 1.540 250 H CB 0.930 30.721 29.762 0.049 0.000 1.569 250 H HN 0.232 nan 8.280 nan 0.000 0.510 251 A N 2.702 125.552 122.820 0.049 0.000 2.070 251 A HA -0.183 4.137 4.320 0.001 0.000 0.220 251 A C 1.239 178.773 177.584 -0.083 0.000 1.159 251 A CA 0.965 52.982 52.037 -0.034 0.000 0.656 251 A CB -0.699 18.291 19.000 -0.017 0.000 0.800 251 A HN 0.881 nan 8.150 nan 0.000 0.453 252 H N 0.570 119.439 119.070 -0.334 0.000 3.332 252 H HA 0.103 4.660 4.556 0.001 0.000 0.235 252 H C -0.305 174.752 175.328 -0.452 0.000 1.633 252 H CA -0.455 55.401 56.048 -0.320 0.000 1.288 252 H CB -0.425 29.254 29.762 -0.138 0.000 1.547 252 H HN 0.374 nan 8.280 nan 0.000 0.622 253 N N 2.078 120.662 118.700 -0.193 0.000 2.446 253 N HA 0.031 4.772 4.740 0.001 0.000 0.265 253 N C 0.981 176.478 175.510 -0.022 0.000 0.975 253 N CA -0.342 52.623 53.050 -0.143 0.000 0.928 253 N CB 1.081 39.512 38.487 -0.093 0.000 1.160 253 N HN 0.443 nan 8.380 nan 0.000 0.495 254 L N 2.695 123.912 121.223 -0.010 0.000 1.990 254 L HA -0.219 4.121 4.340 0.001 0.000 0.213 254 L C 2.173 179.068 176.870 0.041 0.000 1.072 254 L CA 1.172 56.028 54.840 0.026 0.000 0.755 254 L CB -0.372 41.695 42.059 0.012 0.000 0.889 254 L HN 0.473 nan 8.230 nan 0.000 0.432 255 K N 0.280 120.723 120.400 0.070 0.000 2.063 255 K HA -0.159 4.162 4.320 0.001 0.000 0.208 255 K C 2.190 178.872 176.600 0.136 0.000 1.048 255 K CA 1.650 58.016 56.287 0.133 0.000 0.928 255 K CB -0.574 32.042 32.500 0.194 0.000 0.713 255 K HN 0.345 nan 8.250 nan 0.000 0.442 256 A N 1.316 124.169 122.820 0.054 0.000 1.902 256 A HA -0.110 4.211 4.320 0.001 0.000 0.217 256 A C 2.278 179.746 177.584 -0.194 0.000 1.181 256 A CA 1.193 53.058 52.037 -0.286 0.000 0.623 256 A CB -0.533 18.318 19.000 -0.248 0.000 0.818 256 A HN 0.211 nan 8.150 nan 0.000 0.443 257 I N -0.615 119.931 120.570 -0.040 0.000 2.361 257 I HA -0.243 3.928 4.170 0.001 0.000 0.251 257 I C 2.526 178.607 176.117 -0.061 0.000 1.133 257 I CA 1.719 63.041 61.300 0.037 0.000 1.413 257 I CB -0.209 37.864 38.000 0.121 0.000 1.073 257 I HN 0.410 nan 8.210 nan 0.000 0.424 258 K N 0.517 120.885 120.400 -0.054 0.000 2.057 258 K HA -0.199 4.122 4.320 0.001 0.000 0.206 258 K C 2.345 178.882 176.600 -0.105 0.000 1.050 258 K CA 1.708 57.946 56.287 -0.081 0.000 0.935 258 K CB -0.076 32.413 32.500 -0.017 0.000 0.715 258 K HN 0.093 nan 8.250 nan 0.000 0.439 259 S N 0.369 116.024 115.700 -0.074 0.000 2.383 259 S HA -0.116 4.355 4.470 0.001 0.000 0.227 259 S C 1.964 176.502 174.600 -0.102 0.000 1.026 259 S CA 1.208 59.368 58.200 -0.067 0.000 0.981 259 S CB -0.143 62.998 63.200 -0.100 0.000 0.818 259 S HN 0.322 nan 8.310 nan 0.000 0.472 260 M N 0.659 120.194 119.600 -0.107 0.000 2.108 260 M HA -0.125 4.356 4.480 0.001 0.000 0.261 260 M C 2.210 178.369 176.300 -0.235 0.000 1.066 260 M CA 1.574 56.895 55.300 0.034 0.000 1.107 260 M CB -0.317 32.450 32.600 0.278 0.000 1.356 260 M HN 0.244 nan 8.290 nan 0.000 0.406 261 K N -0.137 119.929 120.400 -0.555 0.000 2.057 261 K HA -0.200 4.121 4.320 0.001 0.000 0.207 261 K C 1.924 178.275 176.600 -0.414 0.000 1.049 261 K CA 1.347 57.169 56.287 -0.776 0.000 0.931 261 K CB -0.225 31.852 32.500 -0.705 0.000 0.714 261 K HN 0.395 nan 8.250 nan 0.000 0.440 262 E N 1.019 121.069 120.200 -0.251 0.000 2.106 262 E HA -0.198 4.153 4.350 0.001 0.000 0.192 262 E C 2.062 178.582 176.600 -0.134 0.000 0.984 262 E CA 0.866 57.174 56.400 -0.154 0.000 0.806 262 E CB 0.040 29.690 29.700 -0.084 0.000 0.750 262 E HN 0.238 nan 8.360 nan 0.000 0.458 263 M N 0.470 120.002 119.600 -0.112 0.000 2.086 263 M HA -0.193 4.288 4.480 0.001 0.000 0.261 263 M C 2.405 178.603 176.300 -0.171 0.000 1.067 263 M CA 1.680 56.955 55.300 -0.041 0.000 1.116 263 M CB -0.064 32.614 32.600 0.130 0.000 1.348 263 M HN -0.063 nan 8.290 nan 0.000 0.407 264 R N 0.539 120.753 120.500 -0.476 0.000 2.127 264 R HA -0.160 4.181 4.340 0.001 0.000 0.238 264 R C 1.769 177.873 176.300 -0.325 0.000 1.134 264 R CA 2.044 57.711 56.100 -0.723 0.000 0.975 264 R CB -0.598 29.184 30.300 -0.862 0.000 0.865 264 R HN 0.569 nan 8.270 nan 0.000 0.447 265 Q N -0.332 119.326 119.800 -0.237 0.000 2.378 265 Q HA -0.015 4.326 4.340 0.001 0.000 0.205 265 Q C 0.974 176.921 176.000 -0.090 0.000 0.954 265 Q CA 1.117 56.834 55.803 -0.143 0.000 0.901 265 Q CB 0.249 28.909 28.738 -0.129 0.000 0.981 265 Q HN 0.337 nan 8.270 nan 0.000 0.483 266 K N 0.401 120.754 120.400 -0.078 0.000 2.372 266 K HA 0.129 4.450 4.320 0.001 0.000 0.200 266 K C -0.145 176.448 176.600 -0.011 0.000 1.022 266 K CA -0.006 56.260 56.287 -0.035 0.000 1.125 266 K CB 1.104 33.592 32.500 -0.020 0.000 0.855 266 K HN -0.005 nan 8.250 nan 0.000 0.524 267 V N -2.842 117.063 119.914 -0.014 0.000 2.962 267 V HA 0.370 4.491 4.120 0.001 0.000 0.313 267 V C -0.233 175.873 176.094 0.019 0.000 1.099 267 V CA -0.887 61.427 62.300 0.023 0.000 0.971 267 V CB 2.203 34.073 31.823 0.078 0.000 1.028 267 V HN -0.134 nan 8.190 nan 0.000 0.430 268 D N 1.301 121.721 120.400 0.033 0.000 2.338 268 D HA 0.269 4.910 4.640 0.001 0.000 0.208 268 D C 1.283 177.615 176.300 0.053 0.000 0.997 268 D CA 1.220 55.239 54.000 0.032 0.000 0.880 268 D CB 0.577 41.392 40.800 0.024 0.000 0.980 268 D HN 0.964 nan 8.370 nan 0.000 0.509 269 A N 1.269 124.132 122.820 0.072 0.000 2.521 269 A HA 0.002 4.323 4.320 0.001 0.000 0.237 269 A C 0.244 177.905 177.584 0.128 0.000 1.087 269 A CA 0.101 52.191 52.037 0.088 0.000 0.777 269 A CB 0.193 19.248 19.000 0.091 0.000 1.035 269 A HN -0.093 nan 8.150 nan 0.000 0.510 270 D N -0.875 119.594 120.400 0.114 0.000 2.357 270 D HA 0.406 5.046 4.640 0.001 0.000 0.242 270 D C -0.943 175.497 176.300 0.233 0.000 1.153 270 D CA 0.702 54.789 54.000 0.145 0.000 0.918 270 D CB 0.377 41.230 40.800 0.089 0.000 1.181 270 D HN 0.295 nan 8.370 nan 0.000 0.435 271 F N 1.417 121.390 119.950 0.038 0.000 2.427 271 F HA 0.438 4.966 4.527 0.002 0.000 0.348 271 F C -0.547 175.263 175.800 0.017 0.000 1.125 271 F CA -0.709 57.314 58.000 0.039 0.000 0.989 271 F CB 0.637 39.680 39.000 0.072 0.000 1.165 271 F HN 0.131 nan 8.300 nan 0.000 0.442 272 I N 6.729 127.154 120.570 -0.241 0.000 2.382 272 I HA 0.370 4.541 4.170 0.001 0.000 0.286 272 I C -1.014 174.913 176.117 -0.316 0.000 1.002 272 I CA -0.933 60.255 61.300 -0.186 0.000 1.135 272 I CB 1.638 39.576 38.000 -0.103 0.000 1.288 272 I HN 0.142 nan 8.210 nan 0.000 0.448 273 V N 5.409 125.189 119.914 -0.224 0.000 2.435 273 V HA 0.889 5.010 4.120 0.001 0.000 0.290 273 V C 0.429 176.454 176.094 -0.115 0.000 1.030 273 V CA -0.261 61.922 62.300 -0.195 0.000 0.881 273 V CB 1.489 33.228 31.823 -0.141 0.000 0.983 273 V HN 0.954 nan 8.190 nan 0.000 0.445 274 G N 3.208 111.956 108.800 -0.087 0.000 2.623 274 G HA2 0.519 4.480 3.960 0.001 0.000 0.290 274 G HA3 0.519 4.480 3.960 0.001 0.000 0.290 274 G C -1.760 173.130 174.900 -0.016 0.000 1.437 274 G CA -0.751 44.324 45.100 -0.041 0.000 0.798 274 G HN 0.507 nan 8.290 nan 0.000 0.488 275 N N -0.752 117.960 118.700 0.019 0.000 2.443 275 N HA 0.784 5.525 4.740 0.001 0.000 0.293 275 N C -0.006 175.540 175.510 0.059 0.000 1.159 275 N CA -0.592 52.475 53.050 0.029 0.000 0.904 275 N CB 1.982 40.492 38.487 0.038 0.000 1.214 275 N HN 0.784 nan 8.380 nan 0.000 0.513 276 I N -3.651 116.945 120.570 0.044 0.000 3.239 276 I HA 0.885 5.056 4.170 0.001 0.000 0.314 276 I C -0.373 175.773 176.117 0.049 0.000 1.126 276 I CA -1.154 60.186 61.300 0.066 0.000 0.973 276 I CB 2.353 40.357 38.000 0.007 0.000 1.252 276 I HN 0.431 nan 8.210 nan 0.000 0.463 277 A N 1.625 124.477 122.820 0.054 0.000 2.716 277 A HA 0.337 4.658 4.320 0.001 0.000 0.252 277 A C -0.297 177.304 177.584 0.028 0.000 1.144 277 A CA -0.142 51.911 52.037 0.027 0.000 0.995 277 A CB -0.096 18.913 19.000 0.015 0.000 1.252 277 A HN 0.709 nan 8.150 nan 0.000 0.593 278 N N 0.846 119.573 118.700 0.046 0.000 2.354 278 N HA 0.347 5.088 4.740 0.001 0.000 0.287 278 N C -2.212 173.312 175.510 0.024 0.000 1.016 278 N CA -1.817 51.264 53.050 0.052 0.000 0.871 278 N CB 2.688 41.242 38.487 0.112 0.000 1.299 278 N HN -0.083 nan 8.380 nan 0.000 0.482 279 P HA -0.146 nan 4.420 nan 0.000 0.218 279 P C 0.601 177.906 177.300 0.009 0.000 1.148 279 P CA 1.257 64.366 63.100 0.016 0.000 0.822 279 P CB 0.568 32.286 31.700 0.030 0.000 0.784 280 K N -0.002 120.418 120.400 0.034 0.000 2.211 280 K HA -0.073 4.248 4.320 0.001 0.000 0.204 280 K C 2.248 178.799 176.600 -0.082 0.000 1.047 280 K CA 1.312 57.630 56.287 0.052 0.000 0.935 280 K CB -0.483 32.102 32.500 0.141 0.000 0.728 280 K HN 0.095 nan 8.250 nan 0.000 0.452 281 A N 0.982 123.639 122.820 -0.270 0.000 2.015 281 A HA -0.079 4.242 4.320 0.001 0.000 0.219 281 A C 2.292 179.608 177.584 -0.448 0.000 1.163 281 A CA 0.989 52.536 52.037 -0.815 0.000 0.646 281 A CB -0.385 18.259 19.000 -0.594 0.000 0.806 281 A HN 0.062 nan 8.150 nan 0.000 0.448 282 V N 0.796 120.566 119.914 -0.241 0.000 2.407 282 V HA -0.272 3.849 4.120 0.001 0.000 0.248 282 V C 1.953 177.849 176.094 -0.330 0.000 1.055 282 V CA 2.339 64.509 62.300 -0.216 0.000 1.049 282 V CB -0.980 30.798 31.823 -0.076 0.000 0.662 282 V HN 0.541 nan 8.190 nan 0.000 0.455 283 D N 0.220 120.469 120.400 -0.252 0.000 2.221 283 D HA -0.140 4.501 4.640 0.001 0.000 0.204 283 D C 1.387 177.523 176.300 -0.273 0.000 0.982 283 D CA 1.253 55.063 54.000 -0.316 0.000 0.857 283 D CB -0.194 40.576 40.800 -0.050 0.000 0.934 283 D HN 0.455 nan 8.370 nan 0.000 0.475 284 D N -0.599 119.688 120.400 -0.188 0.000 2.363 284 D HA 0.128 4.768 4.640 0.001 0.000 0.214 284 D C 0.913 177.186 176.300 -0.045 0.000 1.093 284 D CA 0.104 54.067 54.000 -0.061 0.000 0.837 284 D CB 0.628 41.457 40.800 0.048 0.000 0.948 284 D HN 0.260 nan 8.370 nan 0.000 0.507 285 L N 0.603 121.675 121.223 -0.251 0.000 3.229 285 L HA 0.081 4.422 4.340 0.001 0.000 0.286 285 L C 1.779 178.254 176.870 -0.658 0.000 1.239 285 L CA 0.053 54.591 54.840 -0.503 0.000 1.035 285 L CB 0.460 42.262 42.059 -0.428 0.000 1.408 285 L HN -0.114 nan 8.230 nan 0.000 0.593 286 T N -2.183 112.121 114.554 -0.417 0.000 3.077 286 T HA -0.184 4.167 4.350 0.001 0.000 0.269 286 T C 1.396 175.983 174.700 -0.188 0.000 1.146 286 T CA 0.905 62.806 62.100 -0.332 0.000 1.091 286 T CB -0.648 68.013 68.868 -0.345 0.000 0.892 286 T HN 0.443 nan 8.240 nan 0.000 0.533 287 F N 1.057 120.968 119.950 -0.064 0.000 2.789 287 F HA 0.736 5.263 4.527 0.001 0.000 0.300 287 F C 0.920 176.718 175.800 -0.005 0.000 1.132 287 F CA -1.479 56.491 58.000 -0.051 0.000 1.404 287 F CB -0.710 38.240 39.000 -0.083 0.000 1.114 287 F HN 0.270 nan 8.300 nan 0.000 0.584 288 A N 0.765 123.281 122.820 -0.506 0.000 2.252 288 A HA 0.373 4.694 4.320 0.001 0.000 0.305 288 A C 0.757 178.338 177.584 -0.005 0.000 1.097 288 A CA -0.250 51.721 52.037 -0.111 0.000 0.849 288 A CB 0.273 19.137 19.000 -0.226 0.000 1.142 288 A HN 0.229 nan 8.150 nan 0.000 0.499 289 D N -0.373 120.095 120.400 0.113 0.000 2.271 289 D HA 0.357 4.998 4.640 0.001 0.000 0.206 289 D C 0.531 176.917 176.300 0.143 0.000 0.967 289 D CA 1.742 55.825 54.000 0.138 0.000 0.867 289 D CB 0.359 41.266 40.800 0.178 0.000 0.960 289 D HN 0.733 nan 8.370 nan 0.000 0.509 290 A N -0.032 122.835 122.820 0.077 0.000 2.608 290 A HA 0.555 4.876 4.320 0.001 0.000 0.292 290 A C -1.158 176.418 177.584 -0.013 0.000 1.066 290 A CA -0.718 51.361 52.037 0.071 0.000 0.676 290 A CB 1.362 20.451 19.000 0.149 0.000 1.277 290 A HN -0.038 nan 8.150 nan 0.000 0.413 291 V N -1.287 118.617 119.914 -0.017 0.000 2.715 291 V HA 0.837 4.958 4.120 0.001 0.000 0.310 291 V C -0.404 175.682 176.094 -0.014 0.000 1.054 291 V CA -0.913 61.359 62.300 -0.046 0.000 0.928 291 V CB 1.524 33.306 31.823 -0.067 0.000 1.007 291 V HN 0.976 nan 8.190 nan 0.000 0.437 292 K N 2.653 123.041 120.400 -0.020 0.000 2.213 292 K HA 0.708 5.029 4.320 0.001 0.000 0.270 292 K C -1.166 175.440 176.600 0.010 0.000 1.002 292 K CA -0.527 55.761 56.287 0.002 0.000 0.868 292 K CB 1.729 34.226 32.500 -0.006 0.000 1.093 292 K HN 0.741 nan 8.250 nan 0.000 0.454 293 V N 2.958 122.888 119.914 0.026 0.000 2.427 293 V HA 0.754 4.875 4.120 0.001 0.000 0.286 293 V C 0.202 176.319 176.094 0.039 0.000 1.034 293 V CA -0.285 62.032 62.300 0.029 0.000 0.893 293 V CB 1.260 33.101 31.823 0.030 0.000 0.982 293 V HN 0.961 nan 8.190 nan 0.000 0.452 294 G N 5.216 114.037 108.800 0.034 0.000 1.968 294 G HA2 0.185 4.146 3.960 0.001 0.000 0.183 294 G HA3 0.185 4.146 3.960 0.001 0.000 0.183 294 G C -1.254 173.666 174.900 0.032 0.000 1.665 294 G CA -0.776 44.346 45.100 0.038 0.000 1.015 294 G HN 0.563 nan 8.290 nan 0.000 0.624 295 I N 2.598 123.180 120.570 0.020 0.000 2.495 295 I HA 0.529 4.700 4.170 0.001 0.000 0.277 295 I C 1.151 177.269 176.117 0.002 0.000 1.045 295 I CA 0.302 61.609 61.300 0.011 0.000 1.135 295 I CB 1.380 39.381 38.000 0.001 0.000 1.241 295 I HN 1.256 nan 8.210 nan 0.000 0.469 296 G N 6.583 115.390 108.800 0.010 0.000 2.213 296 G HA2 -0.158 3.803 3.960 0.001 0.000 0.226 296 G HA3 -0.158 3.803 3.960 0.001 0.000 0.226 296 G C -1.283 173.631 174.900 0.022 0.000 0.992 296 G CA 0.029 45.135 45.100 0.009 0.000 0.632 296 G HN 0.506 nan 8.290 nan 0.000 0.511 297 P HA 0.200 nan 4.420 nan 0.000 0.240 297 P C 1.409 178.758 177.300 0.082 0.000 1.190 297 P CA 1.082 64.221 63.100 0.065 0.000 0.781 297 P CB -0.152 31.600 31.700 0.086 0.000 0.931 298 G N 1.345 110.187 108.800 0.070 0.000 2.368 298 G HA2 0.041 4.002 3.960 0.001 0.000 0.233 298 G HA3 0.041 4.002 3.960 0.001 0.000 0.233 298 G C 1.299 176.245 174.900 0.077 0.000 1.267 298 G CA 0.450 45.597 45.100 0.078 0.000 0.873 298 G HN 0.253 nan 8.290 nan 0.000 0.539 299 S N 1.391 117.154 115.700 0.106 0.000 2.400 299 S HA -0.224 4.247 4.470 0.001 0.000 0.232 299 S C 1.730 176.380 174.600 0.084 0.000 1.025 299 S CA 1.600 59.863 58.200 0.105 0.000 0.993 299 S CB -0.275 63.014 63.200 0.148 0.000 0.808 299 S HN 0.973 nan 8.310 nan 0.000 0.478 300 I N -0.740 119.862 120.570 0.054 0.000 3.914 300 I HA 0.475 4.646 4.170 0.001 0.000 0.333 300 I C 0.317 176.411 176.117 -0.039 0.000 1.449 300 I CA -1.786 59.493 61.300 -0.035 0.000 1.135 300 I CB -0.749 37.133 38.000 -0.197 0.000 1.073 300 I HN 0.268 nan 8.210 nan 0.000 0.401 301 C N 1.886 121.183 119.300 -0.005 0.000 2.388 301 C HA 0.649 5.110 4.460 0.001 0.000 0.362 301 C C 1.663 176.652 174.990 -0.002 0.000 1.266 301 C CA 0.550 59.565 59.018 -0.005 0.000 2.028 301 C CB 0.021 27.768 27.740 0.012 0.000 2.440 301 C HN 0.712 nan 8.230 nan 0.000 0.547 302 T N 0.606 115.157 114.554 -0.006 0.000 3.145 302 T HA 0.074 4.425 4.350 0.001 0.000 0.281 302 T C 1.160 175.859 174.700 -0.003 0.000 1.003 302 T CA 0.287 62.385 62.100 -0.004 0.000 0.901 302 T CB -0.174 68.690 68.868 -0.006 0.000 1.112 302 T HN 0.659 nan 8.240 nan 0.000 0.535 303 T N 2.658 117.210 114.554 -0.003 0.000 2.737 303 T HA -0.113 4.238 4.350 0.001 0.000 0.269 303 T C 2.011 176.706 174.700 -0.008 0.000 1.040 303 T CA 1.386 63.483 62.100 -0.005 0.000 1.142 303 T CB -0.191 68.673 68.868 -0.006 0.000 0.861 303 T HN 0.469 nan 8.240 nan 0.000 0.456 304 R N -0.162 120.333 120.500 -0.008 0.000 2.148 304 R HA 0.072 4.413 4.340 0.001 0.000 0.223 304 R C 2.012 178.307 176.300 -0.009 0.000 1.088 304 R CA 0.790 56.883 56.100 -0.011 0.000 0.985 304 R CB -0.246 30.048 30.300 -0.010 0.000 0.880 304 R HN 0.317 nan 8.270 nan 0.000 0.451 305 I N -0.518 120.049 120.570 -0.005 0.000 2.400 305 I HA -0.143 4.027 4.170 0.001 0.000 0.248 305 I C 2.068 178.184 176.117 -0.002 0.000 1.109 305 I CA 0.985 62.283 61.300 -0.004 0.000 1.425 305 I CB -0.157 37.841 38.000 -0.002 0.000 1.094 305 I HN -0.137 nan 8.210 nan 0.000 0.425 306 V N 0.264 120.178 119.914 0.000 0.000 2.407 306 V HA -0.085 4.036 4.120 0.001 0.000 0.245 306 V C 2.315 178.413 176.094 0.007 0.000 1.041 306 V CA 1.771 64.074 62.300 0.006 0.000 1.040 306 V CB -0.850 30.980 31.823 0.011 0.000 0.671 306 V HN 0.443 nan 8.190 nan 0.000 0.455 307 A N -1.220 121.600 122.820 0.001 0.000 2.197 307 A HA 0.459 4.780 4.320 0.001 0.000 0.210 307 A C 1.932 179.510 177.584 -0.010 0.000 1.180 307 A CA 0.974 53.009 52.037 -0.002 0.000 0.846 307 A CB 0.093 19.088 19.000 -0.009 0.000 0.884 307 A HN 1.158 nan 8.150 nan 0.000 0.487 308 G N -1.082 107.710 108.800 -0.012 0.000 2.155 308 G HA2 -0.185 3.776 3.960 0.001 0.000 0.257 308 G HA3 -0.185 3.776 3.960 0.001 0.000 0.257 308 G C 0.088 174.974 174.900 -0.023 0.000 0.983 308 G CA 0.397 45.488 45.100 -0.015 0.000 0.676 308 G HN 0.926 nan 8.290 nan 0.000 0.528 309 V N -0.134 119.762 119.914 -0.031 0.000 2.513 309 V HA 0.961 5.082 4.120 0.001 0.000 0.299 309 V C 0.693 176.761 176.094 -0.044 0.000 1.035 309 V CA 0.383 62.656 62.300 -0.045 0.000 0.889 309 V CB 1.510 33.290 31.823 -0.073 0.000 0.988 309 V HN 1.591 nan 8.190 nan 0.000 0.440 310 G N 2.738 111.512 108.800 -0.043 0.000 2.321 310 G HA2 0.492 4.453 3.960 0.001 0.000 0.298 310 G HA3 0.492 4.453 3.960 0.001 0.000 0.298 310 G C -2.077 172.800 174.900 -0.038 0.000 1.385 310 G CA -0.389 44.689 45.100 -0.037 0.000 0.856 310 G HN 0.706 nan 8.290 nan 0.000 0.584 311 V N 0.791 120.682 119.914 -0.039 0.000 2.668 311 V HA 0.490 4.611 4.120 0.001 0.000 0.304 311 V C -2.362 173.692 176.094 -0.067 0.000 1.071 311 V CA -1.320 60.950 62.300 -0.051 0.000 0.894 311 V CB 2.301 34.099 31.823 -0.043 0.000 1.008 311 V HN 0.660 nan 8.190 nan 0.000 0.425 312 P HA -0.005 nan 4.420 nan 0.000 0.260 312 P C 0.633 177.841 177.300 -0.155 0.000 1.172 312 P CA 0.408 63.440 63.100 -0.113 0.000 0.760 312 P CB 0.617 32.246 31.700 -0.120 0.000 0.773 313 Q N 4.042 123.711 119.800 -0.219 0.000 2.112 313 Q HA -0.198 4.142 4.340 0.001 0.000 0.206 313 Q C 1.618 177.414 176.000 -0.339 0.000 0.987 313 Q CA 1.954 57.585 55.803 -0.286 0.000 0.858 313 Q CB -0.516 27.990 28.738 -0.387 0.000 0.905 313 Q HN 0.402 nan 8.270 nan 0.000 0.420 314 I N -0.244 120.051 120.570 -0.458 0.000 2.179 314 I HA -0.250 3.921 4.170 0.001 0.000 0.242 314 I C 2.018 178.040 176.117 -0.158 0.000 1.088 314 I CA 1.741 62.841 61.300 -0.333 0.000 1.357 314 I CB -1.486 36.295 38.000 -0.364 0.000 1.051 314 I HN 0.270 nan 8.210 nan 0.000 0.409 315 T N 1.297 115.782 114.554 -0.115 0.000 2.746 315 T HA -0.112 4.239 4.350 0.001 0.000 0.267 315 T C 2.044 176.715 174.700 -0.049 0.000 1.039 315 T CA 1.532 63.597 62.100 -0.058 0.000 1.142 315 T CB -0.282 68.540 68.868 -0.077 0.000 0.866 315 T HN 0.449 nan 8.240 nan 0.000 0.444 316 A N 0.940 123.721 122.820 -0.065 0.000 1.883 316 A HA -0.072 4.249 4.320 0.001 0.000 0.217 316 A C 2.589 180.164 177.584 -0.016 0.000 1.186 316 A CA 1.482 53.497 52.037 -0.037 0.000 0.624 316 A CB -1.085 17.891 19.000 -0.040 0.000 0.822 316 A HN 0.349 nan 8.150 nan 0.000 0.444 317 V N -0.211 119.691 119.914 -0.020 0.000 2.343 317 V HA -0.252 3.869 4.120 0.001 0.000 0.247 317 V C 3.059 179.169 176.094 0.028 0.000 1.051 317 V CA 2.000 64.308 62.300 0.014 0.000 1.036 317 V CB -1.192 30.650 31.823 0.031 0.000 0.654 317 V HN 0.635 nan 8.190 nan 0.000 0.451 318 A N -0.703 122.130 122.820 0.022 0.000 1.877 318 A HA -0.232 4.089 4.320 0.001 0.000 0.216 318 A C 2.242 179.845 177.584 0.033 0.000 1.186 318 A CA 2.212 54.275 52.037 0.043 0.000 0.620 318 A CB -0.468 18.561 19.000 0.047 0.000 0.822 318 A HN 0.485 nan 8.150 nan 0.000 0.443 319 M N -0.855 118.757 119.600 0.019 0.000 2.117 319 M HA -0.129 4.351 4.480 0.001 0.000 0.262 319 M C 2.127 178.439 176.300 0.020 0.000 1.065 319 M CA 1.412 56.722 55.300 0.018 0.000 1.114 319 M CB -0.404 32.202 32.600 0.010 0.000 1.361 319 M HN 0.259 nan 8.290 nan 0.000 0.408 320 V N 0.224 120.148 119.914 0.017 0.000 2.358 320 V HA -0.212 3.908 4.120 0.001 0.000 0.246 320 V C 2.611 178.718 176.094 0.021 0.000 1.047 320 V CA 1.898 64.207 62.300 0.016 0.000 1.035 320 V CB -1.112 30.717 31.823 0.009 0.000 0.658 320 V HN 0.508 nan 8.190 nan 0.000 0.452 321 A N -0.127 122.708 122.820 0.026 0.000 1.908 321 A HA -0.276 4.045 4.320 0.001 0.000 0.218 321 A C 2.008 179.602 177.584 0.017 0.000 1.181 321 A CA 2.110 54.164 52.037 0.027 0.000 0.627 321 A CB -0.628 18.398 19.000 0.043 0.000 0.818 321 A HN 0.547 nan 8.150 nan 0.000 0.445 322 D N -0.942 119.469 120.400 0.019 0.000 2.117 322 D HA -0.134 4.507 4.640 0.001 0.000 0.197 322 D C 2.145 178.443 176.300 -0.004 0.000 0.987 322 D CA 1.425 55.429 54.000 0.006 0.000 0.829 322 D CB -0.209 40.598 40.800 0.011 0.000 0.961 322 D HN 0.321 nan 8.370 nan 0.000 0.460 323 R N 1.014 121.525 120.500 0.019 0.000 2.073 323 R HA 0.062 4.403 4.340 0.001 0.000 0.229 323 R C 1.997 178.353 176.300 0.093 0.000 1.120 323 R CA 1.418 57.548 56.100 0.050 0.000 0.967 323 R CB -0.708 29.644 30.300 0.086 0.000 0.862 323 R HN 0.066 nan 8.270 nan 0.000 0.436 324 A N 0.115 122.972 122.820 0.062 0.000 1.902 324 A HA -0.225 4.096 4.320 0.001 0.000 0.217 324 A C 2.100 179.681 177.584 -0.005 0.000 1.181 324 A CA 1.622 53.689 52.037 0.050 0.000 0.623 324 A CB -0.627 18.370 19.000 -0.004 0.000 0.818 324 A HN 0.530 nan 8.150 nan 0.000 0.443 325 Q N -0.373 119.403 119.800 -0.040 0.000 2.170 325 Q HA -0.209 4.132 4.340 0.001 0.000 0.203 325 Q C 1.756 177.694 176.000 -0.102 0.000 0.976 325 Q CA 1.738 57.495 55.803 -0.076 0.000 0.858 325 Q CB -0.135 28.573 28.738 -0.052 0.000 0.907 325 Q HN 0.789 nan 8.270 nan 0.000 0.433 326 E N -1.143 118.973 120.200 -0.140 0.000 2.208 326 E HA -0.162 4.189 4.350 0.001 0.000 0.193 326 E C 0.742 177.104 176.600 -0.396 0.000 0.988 326 E CA 0.831 57.056 56.400 -0.293 0.000 0.828 326 E CB 0.184 29.631 29.700 -0.422 0.000 0.763 326 E HN 0.522 nan 8.360 nan 0.000 0.478 327 Y N -1.093 119.163 120.300 -0.074 0.000 2.467 327 Y HA 0.249 4.800 4.550 0.001 0.000 0.250 327 Y C 1.372 177.211 175.900 -0.102 0.000 1.155 327 Y CA 0.092 58.147 58.100 -0.076 0.000 1.249 327 Y CB 1.542 39.957 38.460 -0.075 0.000 1.146 327 Y HN 0.055 nan 8.280 nan 0.000 0.524 328 G N 0.781 109.563 108.800 -0.030 0.000 2.137 328 G HA2 -0.260 3.701 3.960 0.001 0.000 0.237 328 G HA3 -0.260 3.701 3.960 0.001 0.000 0.237 328 G C -0.533 174.205 174.900 -0.270 0.000 1.002 328 G CA -0.296 44.721 45.100 -0.138 0.000 0.702 328 G HN 0.111 nan 8.290 nan 0.000 0.515 329 L N -0.100 120.987 121.223 -0.228 0.000 2.334 329 L HA 0.745 5.086 4.340 0.001 0.000 0.275 329 L C 0.538 177.174 176.870 -0.389 0.000 1.036 329 L CA -1.238 53.450 54.840 -0.253 0.000 0.807 329 L CB 0.786 42.785 42.059 -0.100 0.000 1.231 329 L HN 0.157 nan 8.230 nan 0.000 0.438 330 Y N 0.962 121.269 120.300 0.011 0.000 2.326 330 Y HA 0.585 5.136 4.550 0.001 0.000 0.324 330 Y C 0.056 175.960 175.900 0.007 0.000 1.291 330 Y CA -0.598 57.509 58.100 0.012 0.000 1.348 330 Y CB 1.093 39.560 38.460 0.011 0.000 1.294 330 Y HN 0.141 nan 8.280 nan 0.000 0.525 331 V N 3.368 123.381 119.914 0.165 0.000 2.588 331 V HA 0.410 4.531 4.120 0.001 0.000 0.304 331 V C -0.569 175.581 176.094 0.094 0.000 1.042 331 V CA -0.947 61.410 62.300 0.094 0.000 0.877 331 V CB 1.779 33.642 31.823 0.066 0.000 0.996 331 V HN 0.524 nan 8.190 nan 0.000 0.425 332 I N 3.672 124.283 120.570 0.068 0.000 2.389 332 I HA 0.626 4.797 4.170 0.001 0.000 0.288 332 I C 0.419 176.573 176.117 0.062 0.000 0.999 332 I CA -0.642 60.694 61.300 0.060 0.000 1.129 332 I CB 1.894 39.919 38.000 0.041 0.000 1.288 332 I HN 0.692 nan 8.210 nan 0.000 0.444 333 A N 4.599 127.468 122.820 0.081 0.000 2.310 333 A HA 0.331 4.652 4.320 0.001 0.000 0.300 333 A C -0.577 177.068 177.584 0.102 0.000 1.269 333 A CA -0.187 51.914 52.037 0.107 0.000 0.909 333 A CB 0.053 19.152 19.000 0.164 0.000 1.144 333 A HN 0.660 nan 8.150 nan 0.000 0.540 334 D N 2.176 122.630 120.400 0.090 0.000 2.381 334 D HA 0.539 5.180 4.640 0.001 0.000 0.235 334 D C 0.288 176.646 176.300 0.096 0.000 1.068 334 D CA 1.170 55.216 54.000 0.078 0.000 0.832 334 D CB 0.926 41.758 40.800 0.053 0.000 1.101 334 D HN 1.259 nan 8.370 nan 0.000 0.515 335 G N 1.791 110.650 108.800 0.099 0.000 2.675 335 G HA2 0.426 4.387 3.960 0.001 0.000 0.686 335 G HA3 0.426 4.387 3.960 0.001 0.000 0.686 335 G C 0.704 175.709 174.900 0.175 0.000 1.215 335 G CA -0.001 45.166 45.100 0.111 0.000 0.777 335 G HN 1.414 nan 8.290 nan 0.000 0.638 336 G N -0.720 108.163 108.800 0.138 0.000 2.179 336 G HA2 -0.125 3.836 3.960 0.001 0.000 0.260 336 G HA3 -0.125 3.836 3.960 0.001 0.000 0.260 336 G C 0.566 175.483 174.900 0.029 0.000 0.977 336 G CA 0.630 45.843 45.100 0.190 0.000 0.641 336 G HN 1.665 nan 8.290 nan 0.000 0.533 337 I N 0.881 121.377 120.570 -0.123 0.000 2.436 337 I HA 0.305 4.476 4.170 0.001 0.000 0.289 337 I C 1.441 177.380 176.117 -0.297 0.000 1.083 337 I CA 0.336 61.427 61.300 -0.348 0.000 1.372 337 I CB 0.916 38.758 38.000 -0.265 0.000 1.408 337 I HN 0.214 nan 8.210 nan 0.000 0.516 338 R N 4.405 124.656 120.500 -0.415 0.000 2.369 338 R HA 0.215 4.556 4.340 0.001 0.000 0.210 338 R C -0.672 175.180 176.300 -0.748 0.000 0.881 338 R CA 0.281 56.014 56.100 -0.612 0.000 1.031 338 R CB 0.530 30.318 30.300 -0.853 0.000 1.184 338 R HN 0.457 nan 8.270 nan 0.000 0.581 339 Y N -1.106 119.119 120.300 -0.125 0.000 2.581 339 Y HA 0.180 4.730 4.550 0.001 0.000 0.345 339 Y C 1.334 177.159 175.900 -0.125 0.000 1.036 339 Y CA -1.285 56.757 58.100 -0.098 0.000 1.042 339 Y CB 1.545 39.964 38.460 -0.068 0.000 1.289 339 Y HN -0.152 nan 8.280 nan 0.000 0.471 340 S N -0.626 115.121 115.700 0.078 0.000 2.400 340 S HA -0.162 4.309 4.470 0.001 0.000 0.232 340 S C 1.956 176.552 174.600 -0.007 0.000 1.025 340 S CA 1.294 59.495 58.200 0.001 0.000 0.993 340 S CB -0.964 62.230 63.200 -0.010 0.000 0.808 340 S HN 1.020 nan 8.310 nan 0.000 0.478 341 G N 1.921 110.730 108.800 0.016 0.000 2.462 341 G HA2 -0.184 3.777 3.960 0.001 0.000 0.220 341 G HA3 -0.184 3.777 3.960 0.001 0.000 0.220 341 G C 1.074 175.976 174.900 0.002 0.000 1.121 341 G CA 0.992 46.090 45.100 -0.004 0.000 0.758 341 G HN 0.511 nan 8.290 nan 0.000 0.559 342 D N 0.562 120.922 120.400 -0.066 0.000 2.178 342 D HA -0.041 4.600 4.640 0.001 0.000 0.202 342 D C 2.520 178.693 176.300 -0.211 0.000 0.974 342 D CA 0.338 54.160 54.000 -0.297 0.000 0.841 342 D CB -0.056 40.276 40.800 -0.781 0.000 0.953 342 D HN 0.394 nan 8.370 nan 0.000 0.478 343 I N 0.546 121.043 120.570 -0.123 0.000 2.252 343 I HA -0.211 3.960 4.170 0.001 0.000 0.245 343 I C 2.368 178.508 176.117 0.038 0.000 1.102 343 I CA 0.594 61.868 61.300 -0.042 0.000 1.385 343 I CB -0.216 37.760 38.000 -0.041 0.000 1.064 343 I HN -0.117 nan 8.210 nan 0.000 0.414 344 V N 1.121 121.058 119.914 0.038 0.000 2.343 344 V HA -0.285 3.836 4.120 0.001 0.000 0.247 344 V C 2.391 178.570 176.094 0.141 0.000 1.051 344 V CA 1.861 64.199 62.300 0.065 0.000 1.036 344 V CB -0.824 31.022 31.823 0.039 0.000 0.654 344 V HN 0.412 nan 8.190 nan 0.000 0.451 345 K N 0.547 121.074 120.400 0.213 0.000 2.057 345 K HA -0.051 4.270 4.320 0.001 0.000 0.206 345 K C 2.379 179.223 176.600 0.406 0.000 1.050 345 K CA 1.382 57.904 56.287 0.392 0.000 0.935 345 K CB -0.462 32.296 32.500 0.429 0.000 0.715 345 K HN 0.452 nan 8.250 nan 0.000 0.439 346 A N 1.702 124.749 122.820 0.378 0.000 1.908 346 A HA -0.164 4.157 4.320 0.001 0.000 0.218 346 A C 2.152 179.874 177.584 0.229 0.000 1.181 346 A CA 1.392 53.641 52.037 0.354 0.000 0.627 346 A CB -0.645 18.562 19.000 0.345 0.000 0.818 346 A HN 0.179 nan 8.150 nan 0.000 0.445 347 I N -0.412 120.264 120.570 0.176 0.000 2.252 347 I HA -0.231 3.940 4.170 0.001 0.000 0.245 347 I C 2.896 179.090 176.117 0.130 0.000 1.102 347 I CA 0.990 62.365 61.300 0.126 0.000 1.385 347 I CB -0.351 37.698 38.000 0.082 0.000 1.064 347 I HN 0.349 nan 8.210 nan 0.000 0.414 348 A N 0.706 123.617 122.820 0.152 0.000 2.019 348 A HA -0.043 4.278 4.320 0.001 0.000 0.219 348 A C 2.364 180.089 177.584 0.235 0.000 1.164 348 A CA 1.580 53.676 52.037 0.097 0.000 0.644 348 A CB -0.549 18.425 19.000 -0.042 0.000 0.805 348 A HN 0.433 nan 8.150 nan 0.000 0.449 349 A N -2.148 120.895 122.820 0.371 0.000 2.208 349 A HA 0.424 4.745 4.320 0.001 0.000 0.209 349 A C 1.655 179.346 177.584 0.178 0.000 1.161 349 A CA 1.335 53.570 52.037 0.330 0.000 0.782 349 A CB -0.506 18.622 19.000 0.212 0.000 0.816 349 A HN 1.676 nan 8.150 nan 0.000 0.477 350 G N -2.545 106.341 108.800 0.143 0.000 2.318 350 G HA2 0.221 4.181 3.960 0.001 0.000 0.172 350 G HA3 0.221 4.181 3.960 0.001 0.000 0.172 350 G C 0.371 175.327 174.900 0.093 0.000 1.002 350 G CA -0.018 45.141 45.100 0.099 0.000 0.697 350 G HN 1.348 nan 8.290 nan 0.000 0.483 351 A N 0.455 123.339 122.820 0.108 0.000 2.371 351 A HA 0.598 4.919 4.320 0.001 0.000 0.257 351 A C 0.969 178.613 177.584 0.099 0.000 1.089 351 A CA 0.623 52.721 52.037 0.103 0.000 0.794 351 A CB 0.408 19.475 19.000 0.113 0.000 1.029 351 A HN 0.135 nan 8.150 nan 0.000 0.488 352 D N 0.264 120.727 120.400 0.105 0.000 2.271 352 D HA 0.329 4.970 4.640 0.001 0.000 0.206 352 D C 0.641 176.978 176.300 0.062 0.000 0.967 352 D CA 1.630 55.690 54.000 0.100 0.000 0.867 352 D CB 0.452 41.344 40.800 0.153 0.000 0.960 352 D HN 0.720 nan 8.370 nan 0.000 0.509 353 A N 0.112 122.969 122.820 0.061 0.000 2.586 353 A HA 0.549 4.870 4.320 0.001 0.000 0.290 353 A C -1.178 176.434 177.584 0.047 0.000 1.086 353 A CA -0.642 51.418 52.037 0.039 0.000 0.665 353 A CB 1.306 20.317 19.000 0.018 0.000 1.279 353 A HN -0.036 nan 8.150 nan 0.000 0.423 354 V N -1.820 118.113 119.914 0.032 0.000 3.001 354 V HA 0.901 5.022 4.120 0.001 0.000 0.314 354 V C -0.309 175.796 176.094 0.017 0.000 1.099 354 V CA -0.785 61.535 62.300 0.035 0.000 0.989 354 V CB 1.852 33.688 31.823 0.022 0.000 1.040 354 V HN 1.263 nan 8.190 nan 0.000 0.434 355 M N 3.639 123.253 119.600 0.023 0.000 2.243 355 M HA 0.679 5.160 4.480 0.001 0.000 0.324 355 M C -1.940 174.364 176.300 0.006 0.000 1.031 355 M CA -0.593 54.716 55.300 0.014 0.000 0.949 355 M CB 1.516 34.131 32.600 0.024 0.000 1.615 355 M HN 0.774 nan 8.290 nan 0.000 0.430 356 L N 4.368 125.584 121.223 -0.012 0.000 2.329 356 L HA 0.678 5.019 4.340 0.001 0.000 0.279 356 L C 0.563 177.415 176.870 -0.031 0.000 1.014 356 L CA -0.507 54.312 54.840 -0.035 0.000 0.814 356 L CB 1.718 43.736 42.059 -0.068 0.000 1.257 356 L HN 0.986 nan 8.230 nan 0.000 0.424 357 G N 0.602 109.382 108.800 -0.034 0.000 2.621 357 G HA2 -0.092 3.869 3.960 0.001 0.000 0.209 357 G HA3 -0.092 3.869 3.960 0.001 0.000 0.209 357 G C 1.009 175.674 174.900 -0.392 0.000 1.379 357 G CA 0.130 45.216 45.100 -0.022 0.000 0.766 357 G HN 0.619 nan 8.290 nan 0.000 0.599 358 N N 0.786 119.200 118.700 -0.476 0.000 2.037 358 N HA -0.092 4.649 4.740 0.001 0.000 0.196 358 N C 2.342 177.593 175.510 -0.431 0.000 1.034 358 N CA 1.285 53.922 53.050 -0.687 0.000 0.861 358 N CB -0.302 38.027 38.487 -0.264 0.000 1.039 358 N HN 0.275 nan 8.380 nan 0.000 0.427 359 L N 0.459 121.521 121.223 -0.268 0.000 2.265 359 L HA -0.085 4.256 4.340 0.001 0.000 0.215 359 L C 2.110 178.867 176.870 -0.189 0.000 1.117 359 L CA 0.538 55.257 54.840 -0.202 0.000 0.782 359 L CB -0.142 41.823 42.059 -0.156 0.000 0.914 359 L HN 0.210 nan 8.230 nan 0.000 0.441 360 L N -0.956 120.147 121.223 -0.201 0.000 2.463 360 L HA 0.227 4.568 4.340 0.001 0.000 0.219 360 L C 1.377 178.141 176.870 -0.176 0.000 1.088 360 L CA -0.417 54.328 54.840 -0.159 0.000 0.849 360 L CB -0.076 41.915 42.059 -0.113 0.000 1.012 360 L HN 0.086 nan 8.230 nan 0.000 0.468 361 A N -0.083 122.573 122.820 -0.272 0.000 2.425 361 A HA 0.427 4.748 4.320 0.001 0.000 0.242 361 A C 1.373 178.860 177.584 -0.162 0.000 1.077 361 A CA 0.653 52.546 52.037 -0.240 0.000 0.781 361 A CB -0.023 18.656 19.000 -0.535 0.000 1.020 361 A HN 0.513 nan 8.150 nan 0.000 0.494 362 G N 0.507 109.272 108.800 -0.059 0.000 2.176 362 G HA2 -0.189 3.772 3.960 0.001 0.000 0.253 362 G HA3 -0.189 3.772 3.960 0.001 0.000 0.253 362 G C 0.530 175.372 174.900 -0.097 0.000 0.979 362 G CA 1.149 46.237 45.100 -0.020 0.000 0.641 362 G HN 1.993 nan 8.290 nan 0.000 0.530 363 T N -2.005 112.478 114.554 -0.119 0.000 2.874 363 T HA 0.596 4.947 4.350 0.001 0.000 0.281 363 T C 1.324 176.010 174.700 -0.022 0.000 0.994 363 T CA 0.417 62.413 62.100 -0.173 0.000 1.015 363 T CB 2.102 70.884 68.868 -0.143 0.000 1.028 363 T HN 0.285 nan 8.240 nan 0.000 0.523 364 K N 0.383 120.795 120.400 0.019 0.000 2.074 364 K HA -0.216 4.105 4.320 0.001 0.000 0.209 364 K C 1.725 178.332 176.600 0.013 0.000 1.048 364 K CA 1.932 58.295 56.287 0.126 0.000 0.926 364 K CB -0.211 32.356 32.500 0.111 0.000 0.713 364 K HN 0.680 nan 8.250 nan 0.000 0.444 365 E N 0.532 120.700 120.200 -0.053 0.000 2.274 365 E HA 0.022 4.373 4.350 0.001 0.000 0.194 365 E C 0.244 176.775 176.600 -0.115 0.000 0.996 365 E CA 0.653 56.980 56.400 -0.120 0.000 0.840 365 E CB -0.023 29.592 29.700 -0.143 0.000 0.772 365 E HN 0.405 nan 8.360 nan 0.000 0.491 366 A N 2.172 124.954 122.820 -0.064 0.000 2.511 366 A HA 0.108 4.429 4.320 0.001 0.000 0.242 366 A C -1.382 176.187 177.584 -0.024 0.000 1.069 366 A CA -0.865 51.148 52.037 -0.040 0.000 0.763 366 A CB 0.071 19.058 19.000 -0.022 0.000 1.001 366 A HN 0.011 nan 8.150 nan 0.000 0.498 367 P HA -0.010 nan 4.420 nan 0.000 0.237 367 P C 0.876 178.189 177.300 0.021 0.000 1.178 367 P CA 0.778 63.877 63.100 -0.002 0.000 0.766 367 P CB -0.192 31.520 31.700 0.019 0.000 0.876 368 G N 1.367 110.188 108.800 0.036 0.000 2.414 368 G HA2 -0.015 3.946 3.960 0.001 0.000 0.236 368 G HA3 -0.015 3.946 3.960 0.001 0.000 0.236 368 G C -0.103 174.829 174.900 0.053 0.000 1.293 368 G CA -0.308 44.824 45.100 0.053 0.000 0.869 368 G HN 0.147 nan 8.290 nan 0.000 0.556 369 K N 1.152 121.581 120.400 0.048 0.000 2.436 369 K HA 0.054 4.375 4.320 0.001 0.000 0.275 369 K C 0.606 177.240 176.600 0.057 0.000 0.999 369 K CA 0.116 56.430 56.287 0.044 0.000 0.980 369 K CB 1.004 33.526 32.500 0.036 0.000 0.919 369 K HN 0.703 nan 8.250 nan 0.000 0.484 370 E N 1.911 122.138 120.200 0.045 0.000 2.366 370 E HA 0.185 4.536 4.350 0.001 0.000 0.266 370 E C -1.224 175.412 176.600 0.060 0.000 1.051 370 E CA -0.567 55.863 56.400 0.051 0.000 0.884 370 E CB 0.878 30.584 29.700 0.009 0.000 1.006 370 E HN 0.178 nan 8.360 nan 0.000 0.417 371 V N 5.122 125.095 119.914 0.099 0.000 2.668 371 V HA 0.325 4.446 4.120 0.001 0.000 0.304 371 V C -0.883 175.315 176.094 0.172 0.000 1.071 371 V CA -0.801 61.562 62.300 0.105 0.000 0.894 371 V CB 1.582 33.458 31.823 0.088 0.000 1.008 371 V HN 0.570 nan 8.190 nan 0.000 0.425 372 I N 5.613 126.256 120.570 0.121 0.000 2.404 372 I HA 0.591 4.762 4.170 0.001 0.000 0.293 372 I C -0.329 175.871 176.117 0.138 0.000 0.992 372 I CA -0.229 61.159 61.300 0.146 0.000 1.149 372 I CB 1.620 39.660 38.000 0.067 0.000 1.315 372 I HN 0.418 nan 8.210 nan 0.000 0.446 373 I N 5.495 126.194 120.570 0.215 0.000 2.534 373 I HA 0.301 4.472 4.170 0.001 0.000 0.286 373 I C -0.312 175.904 176.117 0.166 0.000 1.094 373 I CA -0.657 60.724 61.300 0.134 0.000 1.055 373 I CB 1.386 39.398 38.000 0.020 0.000 1.225 373 I HN 0.659 nan 8.210 nan 0.000 0.435 374 N N 4.302 123.057 118.700 0.092 0.000 2.758 374 N HA -0.208 4.533 4.740 0.001 0.000 0.248 374 N C 1.005 176.559 175.510 0.074 0.000 1.076 374 N CA 0.460 53.556 53.050 0.077 0.000 0.696 374 N CB -0.652 37.887 38.487 0.086 0.000 0.979 374 N HN 1.198 nan 8.380 nan 0.000 0.550 375 G N -0.488 108.349 108.800 0.062 0.000 2.220 375 G HA2 -0.402 3.559 3.960 0.001 0.000 0.269 375 G HA3 -0.402 3.559 3.960 0.001 0.000 0.269 375 G C 0.196 175.114 174.900 0.030 0.000 0.977 375 G CA 0.968 46.091 45.100 0.038 0.000 0.634 375 G HN 0.532 nan 8.290 nan 0.000 0.539 376 R N 0.477 121.015 120.500 0.064 0.000 2.428 376 R HA 0.545 4.886 4.340 0.001 0.000 0.294 376 R C 0.187 176.447 176.300 -0.066 0.000 1.000 376 R CA -0.598 55.486 56.100 -0.026 0.000 0.960 376 R CB 1.027 31.300 30.300 -0.045 0.000 1.076 376 R HN 0.173 nan 8.270 nan 0.000 0.475 377 K N 2.418 122.700 120.400 -0.198 0.000 2.249 377 K HA 0.254 4.575 4.320 0.001 0.000 0.280 377 K C -0.927 175.481 176.600 -0.319 0.000 1.033 377 K CA 0.081 56.277 56.287 -0.151 0.000 0.946 377 K CB 0.737 33.144 32.500 -0.155 0.000 1.005 377 K HN 0.411 nan 8.250 nan 0.000 0.469 378 Y N 0.257 120.593 120.300 0.061 0.000 2.677 378 Y HA 0.433 4.984 4.550 0.001 0.000 0.334 378 Y C -0.354 175.594 175.900 0.080 0.000 1.154 378 Y CA -1.116 57.032 58.100 0.080 0.000 1.070 378 Y CB 2.056 40.548 38.460 0.054 0.000 1.294 378 Y HN 0.240 nan 8.280 nan 0.000 0.475 379 K N 1.132 121.694 120.400 0.270 0.000 2.498 379 K HA 0.289 4.610 4.320 0.001 0.000 0.254 379 K C -1.448 175.250 176.600 0.163 0.000 0.933 379 K CA -1.079 55.314 56.287 0.176 0.000 0.806 379 K CB 2.604 35.195 32.500 0.151 0.000 1.301 379 K HN 0.729 nan 8.250 nan 0.000 0.432 380 Q N 1.586 121.460 119.800 0.124 0.000 2.364 380 Q HA 0.161 4.501 4.340 0.001 0.000 0.267 380 Q C -1.140 174.969 176.000 0.181 0.000 0.999 380 Q CA -0.060 55.811 55.803 0.114 0.000 0.886 380 Q CB 0.654 29.430 28.738 0.063 0.000 1.243 380 Q HN 0.518 nan 8.270 nan 0.000 0.415 381 Y N 1.716 122.020 120.300 0.007 0.000 2.401 381 Y HA 0.439 4.990 4.550 0.001 0.000 0.330 381 Y C -1.627 174.267 175.900 -0.011 0.000 1.071 381 Y CA -0.941 57.157 58.100 -0.004 0.000 1.049 381 Y CB 1.507 39.968 38.460 0.003 0.000 1.239 381 Y HN 0.937 nan 8.280 nan 0.000 0.437 382 R N 3.366 123.574 120.500 -0.486 0.000 2.707 382 R HA 0.824 5.165 4.340 0.001 0.000 0.272 382 R C -0.791 175.239 176.300 -0.451 0.000 1.011 382 R CA -1.090 54.767 56.100 -0.406 0.000 0.893 382 R CB 1.388 31.579 30.300 -0.182 0.000 1.233 382 R HN 0.879 nan 8.270 nan 0.000 0.464 383 G N 1.420 110.031 108.800 -0.315 0.000 2.483 383 G HA2 0.199 4.160 3.960 0.001 0.000 0.248 383 G HA3 0.199 4.160 3.960 0.001 0.000 0.248 383 G C 0.765 175.582 174.900 -0.138 0.000 1.248 383 G CA -0.795 44.174 45.100 -0.219 0.000 0.838 383 G HN 0.559 nan 8.290 nan 0.000 0.566 384 M N 2.000 121.541 119.600 -0.098 0.000 2.460 384 M HA 0.004 4.485 4.480 0.001 0.000 0.263 384 M C 2.067 178.348 176.300 -0.031 0.000 1.071 384 M CA 0.773 56.039 55.300 -0.057 0.000 1.096 384 M CB -0.281 32.302 32.600 -0.028 0.000 1.408 384 M HN 0.584 nan 8.290 nan 0.000 0.463 385 G N 0.407 109.186 108.800 -0.036 0.000 3.609 385 G HA2 0.209 4.169 3.960 0.001 0.000 0.280 385 G HA3 0.209 4.169 3.960 0.001 0.000 0.280 385 G C 0.305 175.189 174.900 -0.026 0.000 1.155 385 G CA -0.151 44.937 45.100 -0.020 0.000 0.876 385 G HN 0.466 nan 8.290 nan 0.000 0.535 386 S N -0.859 114.818 115.700 -0.038 0.000 2.638 386 S HA 0.498 4.968 4.470 0.001 0.000 0.298 386 S C 1.309 175.896 174.600 -0.021 0.000 1.111 386 S CA -0.808 57.370 58.200 -0.037 0.000 1.027 386 S CB 1.800 64.963 63.200 -0.062 0.000 1.064 386 S HN -0.009 nan 8.310 nan 0.000 0.525 387 L N 1.408 122.621 121.223 -0.015 0.000 2.043 387 L HA -0.044 4.297 4.340 0.001 0.000 0.212 387 L C 2.849 179.716 176.870 -0.005 0.000 1.075 387 L CA 1.780 56.617 54.840 -0.006 0.000 0.752 387 L CB -1.284 40.773 42.059 -0.004 0.000 0.891 387 L HN 1.009 nan 8.230 nan 0.000 0.432 388 G N -0.487 108.305 108.800 -0.013 0.000 2.446 388 G HA2 -0.287 3.673 3.960 0.001 0.000 0.217 388 G HA3 -0.287 3.673 3.960 0.001 0.000 0.217 388 G C 1.748 176.647 174.900 -0.002 0.000 1.168 388 G CA 0.906 46.001 45.100 -0.009 0.000 0.771 388 G HN 0.492 nan 8.290 nan 0.000 0.551 389 A N 0.448 123.259 122.820 -0.015 0.000 1.933 389 A HA 0.078 4.399 4.320 0.001 0.000 0.218 389 A C 2.466 180.069 177.584 0.031 0.000 1.175 389 A CA 1.752 53.786 52.037 -0.006 0.000 0.628 389 A CB -0.325 18.654 19.000 -0.035 0.000 0.814 389 A HN 0.395 nan 8.150 nan 0.000 0.444 390 M N -1.233 118.379 119.600 0.020 0.000 2.229 390 M HA -0.005 4.476 4.480 0.001 0.000 0.264 390 M C 1.878 178.194 176.300 0.027 0.000 1.063 390 M CA 1.155 56.472 55.300 0.028 0.000 1.114 390 M CB -0.329 32.280 32.600 0.014 0.000 1.387 390 M HN 0.361 nan 8.290 nan 0.000 0.420 391 M N -0.224 119.389 119.600 0.022 0.000 2.618 391 M HA 0.010 4.491 4.480 0.001 0.000 0.240 391 M C 0.892 177.212 176.300 0.034 0.000 1.123 391 M CA 0.477 55.786 55.300 0.016 0.000 1.060 391 M CB -0.179 32.428 32.600 0.011 0.000 1.535 391 M HN 0.101 nan 8.290 nan 0.000 0.507 404 M N -0.444 119.257 119.600 0.168 0.000 2.999 404 M HA 0.235 4.716 4.480 0.001 0.000 0.246 404 M C 0.118 176.457 176.300 0.065 0.000 1.478 404 M CA 0.459 55.828 55.300 0.115 0.000 1.243 404 M CB 0.553 33.216 32.600 0.106 0.000 1.213 404 M HN -0.131 nan 8.290 nan 0.000 0.564 405 K N 3.203 123.628 120.400 0.041 0.000 5.349 405 K HA -0.114 4.206 4.320 0.001 0.000 0.360 405 K C -0.254 176.349 176.600 0.005 0.000 0.960 405 K CA 0.560 56.854 56.287 0.012 0.000 1.134 405 K CB -1.278 31.221 32.500 -0.001 0.000 1.782 405 K HN 0.638 nan 8.250 nan 0.000 0.408 406 T N -0.994 113.560 114.554 -0.001 0.000 2.882 406 T HA 0.292 4.643 4.350 0.001 0.000 0.287 406 T C 0.945 175.606 174.700 -0.065 0.000 1.014 406 T CA -0.723 61.368 62.100 -0.014 0.000 1.049 406 T CB 1.170 70.033 68.868 -0.008 0.000 1.001 406 T HN 0.569 nan 8.240 nan 0.000 0.525 407 R N 0.621 121.064 120.500 -0.095 0.000 3.081 407 R HA 0.277 4.618 4.340 0.001 0.000 0.280 407 R C -0.320 175.785 176.300 -0.325 0.000 1.372 407 R CA -0.544 55.442 56.100 -0.190 0.000 1.242 407 R CB -0.335 29.867 30.300 -0.163 0.000 1.316 407 R HN 0.452 nan 8.270 nan 0.000 0.585 408 K N 0.556 120.808 120.400 -0.247 0.000 2.182 408 K HA 0.252 4.573 4.320 0.001 0.000 0.262 408 K C -0.345 176.124 176.600 -0.218 0.000 0.957 408 K CA -0.761 55.376 56.287 -0.251 0.000 0.842 408 K CB 0.965 33.414 32.500 -0.086 0.000 1.099 408 K HN -0.053 nan 8.250 nan 0.000 0.438 409 F N 0.831 120.786 119.950 0.008 0.000 2.293 409 F HA -0.055 4.472 4.527 0.001 0.000 0.297 409 F C 1.175 176.975 175.800 0.001 0.000 1.089 409 F CA -0.092 57.910 58.000 0.003 0.000 1.377 409 F CB 0.149 39.150 39.000 0.002 0.000 1.051 409 F HN 0.249 nan 8.300 nan 0.000 0.511 410 V N -3.449 116.568 119.914 0.171 0.000 2.962 410 V HA 0.657 4.778 4.120 0.001 0.000 0.313 410 V C -2.772 173.351 176.094 0.049 0.000 1.099 410 V CA -2.798 59.560 62.300 0.097 0.000 0.971 410 V CB 1.354 33.230 31.823 0.088 0.000 1.028 410 V HN -0.274 nan 8.190 nan 0.000 0.430 411 P HA 0.399 nan 4.420 nan 0.000 0.272 411 P C -0.308 176.997 177.300 0.008 0.000 1.223 411 P CA 0.007 63.114 63.100 0.012 0.000 0.784 411 P CB 0.500 32.202 31.700 0.004 0.000 0.923 412 E N -0.069 120.130 120.200 -0.002 0.000 2.876 412 E HA 0.351 4.701 4.350 0.001 0.000 0.208 412 E C 0.032 176.623 176.600 -0.015 0.000 0.981 412 E CA -0.332 56.065 56.400 -0.004 0.000 1.174 412 E CB 0.744 30.444 29.700 0.001 0.000 1.047 412 E HN 0.582 nan 8.360 nan 0.000 0.477 413 G N 0.504 109.289 108.800 -0.026 0.000 2.704 413 G HA2 0.524 4.485 3.960 0.001 0.000 0.293 413 G HA3 0.524 4.485 3.960 0.001 0.000 0.293 413 G C -0.719 174.149 174.900 -0.053 0.000 1.421 413 G CA -0.537 44.535 45.100 -0.047 0.000 0.870 413 G HN 0.051 nan 8.290 nan 0.000 0.492 414 V N -2.163 117.709 119.914 -0.070 0.000 3.204 414 V HA 0.877 4.997 4.120 0.001 0.000 0.316 414 V C -0.502 175.536 176.094 -0.093 0.000 1.160 414 V CA -1.177 61.085 62.300 -0.063 0.000 1.044 414 V CB 1.878 33.675 31.823 -0.043 0.000 1.136 414 V HN 0.751 nan 8.190 nan 0.000 0.455 415 E N -0.133 120.026 120.200 -0.069 0.000 2.199 415 E HA 0.745 5.096 4.350 0.001 0.000 0.269 415 E C -0.179 176.393 176.600 -0.046 0.000 0.899 415 E CA -0.227 56.130 56.400 -0.072 0.000 0.772 415 E CB 2.075 31.744 29.700 -0.051 0.000 1.155 415 E HN 1.177 nan 8.360 nan 0.000 0.408 416 G N 0.542 109.324 108.800 -0.030 0.000 2.731 416 G HA2 0.614 4.575 3.960 0.001 0.000 0.309 416 G HA3 0.614 4.575 3.960 0.001 0.000 0.309 416 G C -1.204 173.722 174.900 0.043 0.000 1.273 416 G CA -0.339 44.763 45.100 0.003 0.000 0.798 416 G HN 0.493 nan 8.290 nan 0.000 0.509 417 V N -2.152 117.792 119.914 0.050 0.000 3.007 417 V HA 0.902 5.023 4.120 0.001 0.000 0.311 417 V C -0.287 175.904 176.094 0.162 0.000 1.120 417 V CA -0.722 61.634 62.300 0.093 0.000 0.980 417 V CB 1.186 32.998 31.823 -0.018 0.000 1.033 417 V HN 1.705 nan 8.190 nan 0.000 0.429 418 V N -0.276 119.775 119.914 0.229 0.000 2.769 418 V HA 0.838 4.959 4.120 0.001 0.000 0.312 418 V C -2.621 173.649 176.094 0.293 0.000 1.061 418 V CA -2.363 60.063 62.300 0.210 0.000 0.931 418 V CB 1.778 33.632 31.823 0.052 0.000 1.010 418 V HN 0.902 nan 8.190 nan 0.000 0.433 419 P HA 0.074 nan 4.420 nan 0.000 0.269 419 P C -0.945 176.336 177.300 -0.032 0.000 1.215 419 P CA 0.044 63.097 63.100 -0.080 0.000 0.780 419 P CB 0.401 32.019 31.700 -0.137 0.000 0.898 420 Y N 2.749 122.939 120.300 -0.184 0.000 2.632 420 Y HA -0.024 4.527 4.550 0.002 0.000 0.329 420 Y C 1.554 177.400 175.900 -0.090 0.000 1.174 420 Y CA 0.440 58.475 58.100 -0.108 0.000 1.469 420 Y CB 0.385 38.779 38.460 -0.110 0.000 1.242 420 Y HN 0.311 nan 8.280 nan 0.000 0.540 421 R N 3.704 123.818 120.500 -0.643 0.000 2.308 421 R HA 0.337 4.678 4.340 0.001 0.000 0.202 421 R C 0.957 176.901 176.300 -0.594 0.000 0.898 421 R CA 0.351 56.164 56.100 -0.478 0.000 1.046 421 R CB 0.320 30.440 30.300 -0.300 0.000 1.026 421 R HN 1.014 nan 8.270 nan 0.000 0.512 422 G N 0.869 108.976 108.800 -1.155 0.000 2.451 422 G HA2 -0.282 3.679 3.960 0.001 0.000 0.208 422 G HA3 -0.282 3.679 3.960 0.001 0.000 0.208 422 G C -0.184 174.494 174.900 -0.369 0.000 1.248 422 G CA -0.392 44.329 45.100 -0.633 0.000 0.989 422 G HN 0.229 nan 8.290 nan 0.000 0.559 423 T N -1.693 112.769 114.554 -0.154 0.000 2.899 423 T HA 0.588 4.939 4.350 0.001 0.000 0.284 423 T C 1.620 176.266 174.700 -0.090 0.000 1.004 423 T CA 0.460 62.507 62.100 -0.087 0.000 1.043 423 T CB 1.643 70.493 68.868 -0.030 0.000 1.013 423 T HN 1.347 nan 8.240 nan 0.000 0.518 424 V N 1.779 121.649 119.914 -0.074 0.000 2.332 424 V HA -0.183 3.938 4.120 0.001 0.000 0.248 424 V C 3.017 179.091 176.094 -0.032 0.000 1.055 424 V CA 2.437 64.698 62.300 -0.065 0.000 1.038 424 V CB -1.086 30.697 31.823 -0.066 0.000 0.651 424 V HN 1.113 nan 8.190 nan 0.000 0.450 425 S N -0.424 115.268 115.700 -0.013 0.000 2.370 425 S HA -0.273 4.198 4.470 0.001 0.000 0.226 425 S C 1.927 176.551 174.600 0.041 0.000 1.033 425 S CA 2.183 60.397 58.200 0.024 0.000 1.011 425 S CB -0.260 62.960 63.200 0.034 0.000 0.852 425 S HN 0.776 nan 8.310 nan 0.000 0.457 426 E N -0.052 120.150 120.200 0.004 0.000 2.106 426 E HA -0.063 4.287 4.350 0.001 0.000 0.192 426 E C 2.158 178.783 176.600 0.042 0.000 0.984 426 E CA 1.246 57.654 56.400 0.014 0.000 0.806 426 E CB -0.174 29.505 29.700 -0.035 0.000 0.750 426 E HN 0.387 nan 8.360 nan 0.000 0.458 427 V N 1.608 121.517 119.914 -0.009 0.000 2.358 427 V HA -0.221 3.900 4.120 0.001 0.000 0.246 427 V C 2.272 178.370 176.094 0.006 0.000 1.047 427 V CA 1.366 63.653 62.300 -0.022 0.000 1.035 427 V CB -0.383 31.398 31.823 -0.070 0.000 0.658 427 V HN 0.263 nan 8.190 nan 0.000 0.452 428 L N -1.344 119.889 121.223 0.018 0.000 2.093 428 L HA -0.201 4.140 4.340 0.001 0.000 0.208 428 L C 2.486 179.382 176.870 0.044 0.000 1.085 428 L CA 1.854 56.705 54.840 0.019 0.000 0.755 428 L CB -0.709 41.362 42.059 0.021 0.000 0.904 428 L HN 0.386 nan 8.230 nan 0.000 0.435 429 Y N 0.947 121.235 120.300 -0.020 0.000 2.165 429 Y HA -0.290 4.261 4.550 0.001 0.000 0.286 429 Y C 2.841 178.733 175.900 -0.012 0.000 1.155 429 Y CA 1.611 59.704 58.100 -0.011 0.000 1.164 429 Y CB -0.047 38.408 38.460 -0.009 0.000 0.978 429 Y HN 0.166 nan 8.280 nan 0.000 0.513 430 Q N 0.210 120.045 119.800 0.059 0.000 2.016 430 Q HA -0.162 4.179 4.340 0.001 0.000 0.200 430 Q C 2.504 178.463 176.000 -0.069 0.000 0.978 430 Q CA 1.834 57.631 55.803 -0.010 0.000 0.833 430 Q CB -0.784 27.977 28.738 0.039 0.000 0.895 430 Q HN 0.543 nan 8.270 nan 0.000 0.427 431 L N -0.055 121.139 121.223 -0.049 0.000 1.989 431 L HA -0.180 4.161 4.340 0.001 0.000 0.211 431 L C 2.490 179.314 176.870 -0.075 0.000 1.071 431 L CA 1.010 55.819 54.840 -0.053 0.000 0.749 431 L CB -0.704 41.327 42.059 -0.046 0.000 0.890 431 L HN 0.034 nan 8.230 nan 0.000 0.431 432 V N 0.201 120.056 119.914 -0.098 0.000 2.407 432 V HA -0.188 3.933 4.120 0.001 0.000 0.248 432 V C 2.611 178.610 176.094 -0.158 0.000 1.055 432 V CA 1.852 64.086 62.300 -0.111 0.000 1.049 432 V CB -1.193 30.566 31.823 -0.107 0.000 0.662 432 V HN 0.583 nan 8.190 nan 0.000 0.455 433 G N 0.253 108.901 108.800 -0.252 0.000 2.421 433 G HA2 -0.168 3.793 3.960 0.001 0.000 0.216 433 G HA3 -0.168 3.793 3.960 0.001 0.000 0.216 433 G C 1.637 176.461 174.900 -0.126 0.000 1.171 433 G CA 0.948 45.888 45.100 -0.266 0.000 0.775 433 G HN 0.570 nan 8.290 nan 0.000 0.543 434 G N 0.775 109.521 108.800 -0.090 0.000 2.418 434 G HA2 -0.125 3.836 3.960 0.001 0.000 0.217 434 G HA3 -0.125 3.836 3.960 0.001 0.000 0.217 434 G C 1.761 176.644 174.900 -0.028 0.000 1.158 434 G CA 1.072 46.146 45.100 -0.044 0.000 0.771 434 G HN 0.436 nan 8.290 nan 0.000 0.545 435 L N 0.687 121.887 121.223 -0.038 0.000 2.012 435 L HA 0.016 4.357 4.340 0.001 0.000 0.210 435 L C 2.631 179.494 176.870 -0.012 0.000 1.073 435 L CA 2.091 56.918 54.840 -0.021 0.000 0.748 435 L CB -0.558 41.485 42.059 -0.027 0.000 0.891 435 L HN 0.146 nan 8.230 nan 0.000 0.431 436 K N -0.504 119.878 120.400 -0.030 0.000 2.097 436 K HA -0.080 4.241 4.320 0.001 0.000 0.206 436 K C 2.090 178.695 176.600 0.008 0.000 1.049 436 K CA 1.225 57.498 56.287 -0.022 0.000 0.933 436 K CB -0.368 32.102 32.500 -0.050 0.000 0.717 436 K HN 0.515 nan 8.250 nan 0.000 0.442 437 A N 1.226 124.061 122.820 0.025 0.000 1.877 437 A HA -0.086 4.234 4.320 0.001 0.000 0.216 437 A C 2.431 180.144 177.584 0.216 0.000 1.186 437 A CA 1.901 54.001 52.037 0.104 0.000 0.620 437 A CB -1.188 17.882 19.000 0.117 0.000 0.822 437 A HN 0.417 nan 8.150 nan 0.000 0.443 438 G N -0.674 108.199 108.800 0.121 0.000 2.418 438 G HA2 -0.219 3.742 3.960 0.001 0.000 0.217 438 G HA3 -0.219 3.742 3.960 0.001 0.000 0.217 438 G C 1.644 176.604 174.900 0.100 0.000 1.158 438 G CA 1.211 46.368 45.100 0.094 0.000 0.771 438 G HN 0.465 nan 8.290 nan 0.000 0.545 439 M N 0.761 120.396 119.600 0.058 0.000 2.175 439 M HA 0.044 4.525 4.480 0.001 0.000 0.264 439 M C 2.821 179.145 176.300 0.040 0.000 1.063 439 M CA 1.304 56.624 55.300 0.035 0.000 1.119 439 M CB -0.306 32.301 32.600 0.013 0.000 1.377 439 M HN 0.283 nan 8.290 nan 0.000 0.415 440 G N -0.917 107.909 108.800 0.043 0.000 2.418 440 G HA2 -0.227 3.734 3.960 0.001 0.000 0.217 440 G HA3 -0.227 3.734 3.960 0.001 0.000 0.217 440 G C 1.201 176.104 174.900 0.005 0.000 1.158 440 G CA 0.634 45.731 45.100 -0.004 0.000 0.771 440 G HN 0.382 nan 8.290 nan 0.000 0.545 441 Y N 0.489 120.770 120.300 -0.032 0.000 2.333 441 Y HA -0.091 4.459 4.550 0.001 0.000 0.290 441 Y C 2.811 178.690 175.900 -0.036 0.000 1.144 441 Y CA 1.345 59.426 58.100 -0.032 0.000 1.228 441 Y CB 0.196 38.637 38.460 -0.032 0.000 0.985 441 Y HN 0.180 nan 8.280 nan 0.000 0.542 442 V N -3.670 116.311 119.914 0.112 0.000 3.621 442 V HA 0.500 4.621 4.120 0.001 0.000 0.285 442 V C 1.264 177.363 176.094 0.007 0.000 1.346 442 V CA 0.436 62.758 62.300 0.036 0.000 1.104 442 V CB -0.144 31.675 31.823 -0.006 0.000 0.913 442 V HN 0.365 nan 8.190 nan 0.000 0.432 443 G N 0.339 109.143 108.800 0.007 0.000 2.198 443 G HA2 -0.014 3.947 3.960 0.001 0.000 0.257 443 G HA3 -0.014 3.947 3.960 0.001 0.000 0.257 443 G C 0.184 175.077 174.900 -0.011 0.000 1.042 443 G CA 0.228 45.322 45.100 -0.010 0.000 0.791 443 G HN 1.792 nan 8.290 nan 0.000 0.502 444 A N 0.064 122.879 122.820 -0.007 0.000 2.253 444 A HA 0.743 5.063 4.320 0.001 0.000 0.316 444 A C 1.233 178.813 177.584 -0.007 0.000 1.327 444 A CA 0.308 52.340 52.037 -0.008 0.000 0.917 444 A CB 0.354 19.350 19.000 -0.008 0.000 1.162 444 A HN 0.961 nan 8.150 nan 0.000 0.535 445 R N 1.788 122.283 120.500 -0.008 0.000 2.240 445 R HA 0.051 4.392 4.340 0.001 0.000 0.203 445 R C 0.059 176.356 176.300 -0.005 0.000 1.011 445 R CA 1.156 57.251 56.100 -0.008 0.000 1.007 445 R CB -0.209 30.086 30.300 -0.009 0.000 0.911 445 R HN 0.707 nan 8.270 nan 0.000 0.468 446 N N -1.423 117.275 118.700 -0.003 0.000 2.934 446 N HA 0.161 4.902 4.740 0.001 0.000 0.253 446 N C 0.317 175.830 175.510 0.004 0.000 1.466 446 N CA -0.865 52.185 53.050 0.001 0.000 0.858 446 N CB 0.506 38.994 38.487 0.002 0.000 1.459 446 N HN -0.259 nan 8.380 nan 0.000 0.532 447 I N -0.225 120.351 120.570 0.009 0.000 2.208 447 I HA -0.167 4.004 4.170 0.001 0.000 0.245 447 I C 2.393 178.523 176.117 0.020 0.000 1.097 447 I CA 1.431 62.741 61.300 0.016 0.000 1.363 447 I CB -0.906 37.107 38.000 0.020 0.000 1.051 447 I HN 0.766 nan 8.210 nan 0.000 0.413 448 R N 0.948 121.461 120.500 0.021 0.000 2.105 448 R HA -0.236 4.105 4.340 0.001 0.000 0.239 448 R C 2.243 178.551 176.300 0.013 0.000 1.135 448 R CA 1.970 58.084 56.100 0.024 0.000 0.967 448 R CB -0.161 30.154 30.300 0.024 0.000 0.861 448 R HN 0.434 nan 8.270 nan 0.000 0.442 449 E N -0.097 120.106 120.200 0.005 0.000 2.152 449 E HA -0.174 4.177 4.350 0.001 0.000 0.192 449 E C 1.897 178.489 176.600 -0.013 0.000 0.983 449 E CA 0.692 57.089 56.400 -0.005 0.000 0.818 449 E CB -0.007 29.689 29.700 -0.006 0.000 0.758 449 E HN 0.267 nan 8.360 nan 0.000 0.467 450 L N 1.511 122.729 121.223 -0.008 0.000 2.017 450 L HA -0.151 4.190 4.340 0.001 0.000 0.208 450 L C 1.873 178.728 176.870 -0.024 0.000 1.073 450 L CA 1.920 56.749 54.840 -0.019 0.000 0.745 450 L CB -0.291 41.766 42.059 -0.003 0.000 0.894 450 L HN -0.043 nan 8.230 nan 0.000 0.432 451 K N -0.756 119.646 120.400 0.002 0.000 2.147 451 K HA -0.186 4.135 4.320 0.001 0.000 0.205 451 K C 2.081 178.679 176.600 -0.004 0.000 1.049 451 K CA 1.231 57.526 56.287 0.013 0.000 0.936 451 K CB -0.198 32.324 32.500 0.036 0.000 0.722 451 K HN 0.347 nan 8.250 nan 0.000 0.446 452 E N 1.866 122.060 120.200 -0.009 0.000 2.028 452 E HA -0.157 4.194 4.350 0.001 0.000 0.190 452 E C 1.461 178.042 176.600 -0.032 0.000 0.984 452 E CA 1.457 57.849 56.400 -0.014 0.000 0.800 452 E CB 0.260 29.955 29.700 -0.008 0.000 0.758 452 E HN 0.400 nan 8.360 nan 0.000 0.448 453 K N -0.758 119.614 120.400 -0.046 0.000 2.374 453 K HA 0.272 4.593 4.320 0.001 0.000 0.202 453 K C 0.842 177.376 176.600 -0.110 0.000 1.040 453 K CA 0.257 56.506 56.287 -0.063 0.000 1.085 453 K CB 0.407 32.880 32.500 -0.045 0.000 0.873 453 K HN -0.021 nan 8.250 nan 0.000 0.539 454 G N 2.024 110.734 108.800 -0.150 0.000 2.272 454 G HA2 0.002 3.963 3.960 0.001 0.000 0.247 454 G HA3 0.002 3.963 3.960 0.001 0.000 0.247 454 G C -0.916 173.737 174.900 -0.412 0.000 1.272 454 G CA -0.085 44.854 45.100 -0.269 0.000 0.921 454 G HN 0.311 nan 8.290 nan 0.000 0.495 455 E N 0.859 120.827 120.200 -0.388 0.000 2.212 455 E HA 0.459 4.810 4.350 0.001 0.000 0.268 455 E C -0.959 175.404 176.600 -0.395 0.000 0.902 455 E CA -0.511 55.683 56.400 -0.343 0.000 0.779 455 E CB 1.844 31.459 29.700 -0.142 0.000 1.172 455 E HN 0.368 nan 8.360 nan 0.000 0.409 456 F N 0.816 120.748 119.950 -0.030 0.000 2.483 456 F HA 0.471 4.999 4.527 0.001 0.000 0.329 456 F C 0.047 175.808 175.800 -0.065 0.000 1.064 456 F CA -1.003 56.967 58.000 -0.050 0.000 0.986 456 F CB 1.449 40.407 39.000 -0.070 0.000 1.218 456 F HN 0.124 nan 8.300 nan 0.000 0.484 457 V N 4.247 124.254 119.914 0.154 0.000 2.588 457 V HA 0.547 4.667 4.120 0.001 0.000 0.304 457 V C -0.628 175.454 176.094 -0.019 0.000 1.042 457 V CA -0.701 61.623 62.300 0.040 0.000 0.877 457 V CB 1.471 33.305 31.823 0.019 0.000 0.996 457 V HN 0.618 nan 8.190 nan 0.000 0.425 458 I N 7.635 128.152 120.570 -0.088 0.000 2.428 458 I HA 0.437 4.608 4.170 0.001 0.000 0.289 458 I C 0.230 176.299 176.117 -0.080 0.000 1.019 458 I CA -0.219 60.979 61.300 -0.171 0.000 1.351 458 I CB 1.268 39.105 38.000 -0.272 0.000 1.412 458 I HN 0.664 nan 8.210 nan 0.000 0.513 459 I N 2.105 122.638 120.570 -0.062 0.000 2.957 459 I HA 0.652 4.823 4.170 0.001 0.000 0.310 459 I C 0.149 176.275 176.117 0.015 0.000 1.063 459 I CA -0.536 60.754 61.300 -0.018 0.000 1.033 459 I CB 2.215 40.206 38.000 -0.015 0.000 1.230 459 I HN 0.556 nan 8.210 nan 0.000 0.447 460 T N -1.320 113.250 114.554 0.027 0.000 2.849 460 T HA 0.231 4.582 4.350 0.001 0.000 0.276 460 T C 0.934 175.684 174.700 0.082 0.000 0.971 460 T CA 0.221 62.359 62.100 0.063 0.000 0.949 460 T CB 0.905 69.806 68.868 0.056 0.000 1.093 460 T HN 0.846 nan 8.240 nan 0.000 0.545 461 H N 0.617 119.703 119.070 0.026 0.000 2.352 461 H HA 0.027 4.584 4.556 0.001 0.000 0.299 461 H C 2.296 177.636 175.328 0.020 0.000 1.097 461 H CA 2.452 58.517 56.048 0.029 0.000 1.311 461 H CB -0.798 28.978 29.762 0.024 0.000 1.377 461 H HN 0.751 nan 8.280 nan 0.000 0.504 462 A N -0.130 122.678 122.820 -0.020 0.000 1.933 462 A HA -0.075 4.245 4.320 0.001 0.000 0.218 462 A C 2.698 180.215 177.584 -0.111 0.000 1.175 462 A CA 1.494 53.478 52.037 -0.087 0.000 0.628 462 A CB -1.332 17.657 19.000 -0.019 0.000 0.814 462 A HN 0.611 nan 8.150 nan 0.000 0.444 463 G N -0.112 108.650 108.800 -0.063 0.000 2.422 463 G HA2 -0.141 3.820 3.960 0.001 0.000 0.218 463 G HA3 -0.141 3.820 3.960 0.001 0.000 0.218 463 G C 1.493 176.357 174.900 -0.060 0.000 1.140 463 G CA 1.035 46.101 45.100 -0.056 0.000 0.775 463 G HN 0.492 nan 8.290 nan 0.000 0.545 464 I N 0.251 120.782 120.570 -0.067 0.000 2.252 464 I HA -0.142 4.029 4.170 0.001 0.000 0.245 464 I C 2.789 178.914 176.117 0.013 0.000 1.102 464 I CA 1.123 62.414 61.300 -0.015 0.000 1.385 464 I CB -0.152 37.842 38.000 -0.010 0.000 1.064 464 I HN 0.111 nan 8.210 nan 0.000 0.414 465 K N 0.499 120.816 120.400 -0.139 0.000 2.026 465 K HA -0.171 4.150 4.320 0.001 0.000 0.208 465 K C 1.994 178.567 176.600 -0.044 0.000 1.048 465 K CA 1.162 57.388 56.287 -0.102 0.000 0.929 465 K CB -0.129 32.251 32.500 -0.200 0.000 0.713 465 K HN 0.241 nan 8.250 nan 0.000 0.439 466 E N 0.561 120.682 120.200 -0.130 0.000 2.268 466 E HA -0.073 4.278 4.350 0.001 0.000 0.195 466 E C 1.974 178.590 176.600 0.026 0.000 0.995 466 E CA 0.705 56.997 56.400 -0.180 0.000 0.836 466 E CB 0.081 29.667 29.700 -0.190 0.000 0.763 466 E HN 0.164 nan 8.360 nan 0.000 0.491 467 S N -0.074 115.619 115.700 -0.012 0.000 2.387 467 S HA -0.052 4.419 4.470 0.001 0.000 0.226 467 S C 0.943 175.447 174.600 -0.160 0.000 1.026 467 S CA 0.512 58.655 58.200 -0.096 0.000 0.972 467 S CB -0.103 62.999 63.200 -0.164 0.000 0.814 467 S HN 0.338 nan 8.310 nan 0.000 0.477 468 H N 1.343 120.402 119.070 -0.018 0.000 2.603 468 H HA 0.225 4.782 4.556 0.002 0.000 0.370 468 H C -2.429 172.934 175.328 0.059 0.000 1.225 468 H CA -1.664 54.369 56.048 -0.025 0.000 1.410 468 H CB -0.310 29.434 29.762 -0.029 0.000 1.495 468 H HN 0.088 nan 8.280 nan 0.000 0.602 469 P HA 0.008 nan 4.420 nan 0.000 0.265 469 P C -0.703 176.619 177.300 0.035 0.000 1.187 469 P CA 0.641 63.729 63.100 -0.020 0.000 0.766 469 P CB 0.271 31.952 31.700 -0.032 0.000 0.820 470 H N -1.850 117.228 119.070 0.013 0.000 3.008 470 H HA 0.440 4.996 4.556 0.001 0.000 0.354 470 H C -0.730 174.601 175.328 0.005 0.000 1.252 470 H CA -1.006 55.047 56.048 0.010 0.000 1.117 470 H CB 0.402 30.167 29.762 0.006 0.000 1.857 470 H HN 0.252 nan 8.280 nan 0.000 0.547 471 D N -0.119 120.361 120.400 0.133 0.000 2.708 471 D HA -0.195 4.445 4.640 0.001 0.000 0.236 471 D C -0.732 175.574 176.300 0.009 0.000 1.146 471 D CA 1.329 55.380 54.000 0.084 0.000 0.662 471 D CB -0.752 40.138 40.800 0.151 0.000 1.059 471 D HN 0.536 nan 8.370 nan 0.000 0.428 472 I N -0.330 120.236 120.570 -0.007 0.000 2.841 472 I HA 0.329 4.500 4.170 0.001 0.000 0.298 472 I C -1.282 174.830 176.117 -0.008 0.000 1.304 472 I CA -0.828 60.459 61.300 -0.022 0.000 1.019 472 I CB 1.977 39.941 38.000 -0.059 0.000 1.282 472 I HN -0.009 nan 8.210 nan 0.000 0.432 473 I N 7.667 128.234 120.570 -0.005 0.000 2.282 473 I HA 0.351 4.522 4.170 0.001 0.000 0.290 473 I C -0.125 175.991 176.117 -0.003 0.000 1.090 473 I CA -0.422 60.878 61.300 0.001 0.000 1.231 473 I CB 0.243 38.245 38.000 0.003 0.000 1.434 473 I HN 0.364 nan 8.210 nan 0.000 0.487 474 I N 5.584 126.153 120.570 -0.001 0.000 2.710 474 I HA -0.049 4.122 4.170 0.001 0.000 0.286 474 I C 1.485 177.603 176.117 0.002 0.000 1.181 474 I CA 0.538 61.837 61.300 -0.002 0.000 1.430 474 I CB 0.782 38.783 38.000 0.003 0.000 1.367 474 I HN 0.654 nan 8.210 nan 0.000 0.577 475 T N 0.360 114.914 114.554 -0.000 0.000 2.958 475 T HA 0.197 4.548 4.350 0.001 0.000 0.256 475 T C 0.258 174.959 174.700 0.003 0.000 0.983 475 T CA -0.283 61.818 62.100 0.002 0.000 0.924 475 T CB 0.139 69.007 68.868 0.000 0.000 1.136 475 T HN 0.568 nan 8.240 nan 0.000 0.506 476 N N 1.384 120.085 118.700 0.002 0.000 2.929 476 N HA 0.155 4.895 4.740 0.001 0.000 0.245 476 N C -0.846 174.665 175.510 0.002 0.000 1.081 476 N CA -0.448 52.604 53.050 0.003 0.000 1.048 476 N CB 1.769 40.257 38.487 0.001 0.000 1.629 476 N HN 0.436 nan 8.380 nan 0.000 0.598 477 E N 2.229 122.433 120.200 0.007 0.000 2.651 477 E HA 0.471 4.822 4.350 0.001 0.000 0.208 477 E C -0.303 176.304 176.600 0.012 0.000 0.997 477 E CA -0.716 55.690 56.400 0.009 0.000 1.020 477 E CB 0.484 30.195 29.700 0.019 0.000 1.052 477 E HN 0.516 nan 8.360 nan 0.000 0.465 478 A N 3.083 125.908 122.820 0.009 0.000 2.511 478 A HA 0.294 4.615 4.320 0.001 0.000 0.242 478 A C -1.947 175.647 177.584 0.016 0.000 1.069 478 A CA -0.926 51.117 52.037 0.011 0.000 0.763 478 A CB -0.219 18.786 19.000 0.008 0.000 1.001 478 A HN 0.292 nan 8.150 nan 0.000 0.498 479 P HA 0.327 nan 4.420 nan 0.000 0.266 479 P C -0.901 176.431 177.300 0.052 0.000 1.567 479 P CA -0.299 62.822 63.100 0.035 0.000 1.077 479 P CB 0.551 32.272 31.700 0.035 0.000 1.396 480 N N 0.000 118.733 118.700 0.055 0.000 1.763 480 N HA 0.000 4.741 4.740 0.001 0.000 0.220 480 N CA 0.000 53.090 53.050 0.067 0.000 0.885 480 N CB 0.000 38.505 38.487 0.030 0.000 1.341 480 N HN 0.000 nan 8.380 nan 0.000 0.667