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 3dfy_1_D DATA FIRST_RESID 3 DATA SEQUENCE RIVNVKLSLK RYEYEKPXXX XXXXXXESRN VEVEIVLESG VKGYGEASPS DATA SEQUENCE FRVNGERVEA LLAIENAVRE MITGIDVRNY ARIFEITDRL FGFPSLKAAV DATA SEQUENCE QFATLDALSQ ELGTQVCYLL GGKRDEIETD KTVGIDTVEN RVKEAKKIFE DATA SEQUENCE EGFRVIKIKV GENLKEDIEA VEEIAKVTRG AKYIVDANMG YTQKEAVEFA DATA SEQUENCE RAVYQKGIDI AVYEQPVRRE DIEGLKFVRF HSPFPVAADE SARTKFDVMR DATA SEQUENCE LVKEEAVDYV NIKLMKSGIS DALAIVEIAE SSGLKLMIGC MGESSLGINQ DATA SEQUENCE SVHFALGTGA FEFHDLDSHL MLKEEVFRGK FIQDGPRMRV K 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 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.296 176.300 -0.008 0.000 0.893 3 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 3 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 4 I N 3.109 123.676 120.570 -0.006 0.000 2.556 4 I HA 0.011 4.179 4.170 -0.003 0.000 0.284 4 I C 1.601 177.711 176.117 -0.011 0.000 1.114 4 I CA -0.004 61.289 61.300 -0.011 0.000 1.418 4 I CB 1.100 39.096 38.000 -0.006 0.000 1.394 4 I HN 0.539 nan 8.210 nan 0.000 0.552 5 V N 1.390 121.295 119.914 -0.016 0.000 3.570 5 V HA 0.357 4.475 4.120 -0.003 0.000 0.257 5 V C 0.305 176.391 176.094 -0.014 0.000 1.272 5 V CA 0.194 62.487 62.300 -0.012 0.000 1.079 5 V CB 0.058 31.874 31.823 -0.011 0.000 0.829 5 V HN 0.817 nan 8.190 nan 0.000 0.454 6 N N -0.876 117.812 118.700 -0.019 0.000 2.405 6 N HA 0.631 5.370 4.740 -0.003 0.000 0.274 6 N C -1.794 173.699 175.510 -0.027 0.000 1.170 6 N CA -0.236 52.802 53.050 -0.020 0.000 0.848 6 N CB 2.711 41.189 38.487 -0.016 0.000 1.629 6 N HN -0.004 nan 8.380 nan 0.000 0.481 7 V N 2.294 122.195 119.914 -0.023 0.000 2.623 7 V HA 0.578 4.696 4.120 -0.003 0.000 0.304 7 V C -1.011 175.073 176.094 -0.017 0.000 1.054 7 V CA -0.763 61.522 62.300 -0.025 0.000 0.882 7 V CB 1.771 33.582 31.823 -0.020 0.000 1.002 7 V HN 0.794 nan 8.190 nan 0.000 0.424 8 K N 4.247 124.640 120.400 -0.012 0.000 2.498 8 K HA 0.835 5.154 4.320 -0.003 0.000 0.254 8 K C -2.095 174.513 176.600 0.015 0.000 0.933 8 K CA -0.926 55.362 56.287 0.001 0.000 0.806 8 K CB 2.608 35.114 32.500 0.010 0.000 1.301 8 K HN 0.317 nan 8.250 nan 0.000 0.432 9 L N 1.466 122.695 121.223 0.011 0.000 2.317 9 L HA 0.491 4.830 4.340 -0.003 0.000 0.281 9 L C -0.582 176.302 176.870 0.025 0.000 1.024 9 L CA -0.169 54.683 54.840 0.020 0.000 0.810 9 L CB 1.798 43.858 42.059 0.002 0.000 1.240 9 L HN 0.791 nan 8.230 nan 0.000 0.427 10 S N 2.608 118.331 115.700 0.038 0.000 2.547 10 S HA 0.586 5.054 4.470 -0.003 0.000 0.281 10 S C -0.949 173.666 174.600 0.025 0.000 1.118 10 S CA -0.604 57.614 58.200 0.029 0.000 0.947 10 S CB 1.928 65.150 63.200 0.037 0.000 1.053 10 S HN 0.463 nan 8.310 nan 0.000 0.482 11 L N 3.428 124.655 121.223 0.006 0.000 2.410 11 L HA 0.469 4.807 4.340 -0.003 0.000 0.273 11 L C -0.589 176.261 176.870 -0.034 0.000 1.152 11 L CA 0.852 55.690 54.840 -0.004 0.000 0.855 11 L CB -0.046 42.005 42.059 -0.013 0.000 1.129 11 L HN 0.466 nan 8.230 nan 0.000 0.463 12 K N 6.081 126.455 120.400 -0.044 0.000 2.541 12 K HA 0.443 4.762 4.320 -0.003 0.000 0.250 12 K C -0.995 175.435 176.600 -0.283 0.000 0.950 12 K CA -0.612 55.570 56.287 -0.175 0.000 0.805 12 K CB 2.164 34.617 32.500 -0.080 0.000 1.166 12 K HN 0.681 nan 8.250 nan 0.000 0.430 13 R N 1.974 122.222 120.500 -0.421 0.000 2.474 13 R HA 0.473 4.812 4.340 -0.003 0.000 0.295 13 R C -0.801 175.123 176.300 -0.626 0.000 0.980 13 R CA -0.727 55.172 56.100 -0.334 0.000 0.934 13 R CB 0.933 31.126 30.300 -0.178 0.000 1.101 13 R HN 0.432 nan 8.270 nan 0.000 0.469 14 Y N 0.162 120.418 120.300 -0.073 0.000 2.354 14 Y HA 0.164 4.712 4.550 -0.003 0.000 0.330 14 Y C -0.094 175.722 175.900 -0.139 0.000 1.011 14 Y CA -0.858 57.178 58.100 -0.107 0.000 1.099 14 Y CB 1.850 40.224 38.460 -0.142 0.000 1.179 14 Y HN 0.548 nan 8.280 nan 0.000 0.442 15 E N 2.796 123.014 120.200 0.031 0.000 2.324 15 E HA 0.115 4.463 4.350 -0.003 0.000 0.271 15 E C -1.105 175.510 176.600 0.024 0.000 1.028 15 E CA -0.283 56.136 56.400 0.031 0.000 0.890 15 E CB 0.584 30.308 29.700 0.040 0.000 1.004 15 E HN 0.566 nan 8.360 nan 0.000 0.431 16 Y N 2.868 123.202 120.300 0.057 0.000 2.397 16 Y HA -0.033 4.515 4.550 -0.003 0.000 0.335 16 Y C 1.347 177.265 175.900 0.029 0.000 1.213 16 Y CA 0.162 58.286 58.100 0.042 0.000 1.391 16 Y CB 0.993 39.471 38.460 0.030 0.000 1.293 16 Y HN 0.682 nan 8.280 nan 0.000 0.557 17 E N 1.108 121.453 120.200 0.243 0.000 2.152 17 E HA -0.029 4.320 4.350 -0.003 0.000 0.192 17 E C -0.387 176.275 176.600 0.102 0.000 0.983 17 E CA 1.330 57.808 56.400 0.131 0.000 0.818 17 E CB 0.305 30.065 29.700 0.099 0.000 0.758 17 E HN 0.317 nan 8.360 nan 0.000 0.467 18 K N -0.292 120.170 120.400 0.103 0.000 2.555 18 K HA 0.365 4.683 4.320 -0.003 0.000 0.279 18 K C -2.488 174.090 176.600 -0.037 0.000 0.986 18 K CA -1.865 54.441 56.287 0.031 0.000 0.880 18 K CB 0.436 32.941 32.500 0.009 0.000 1.474 18 K HN -0.160 nan 8.250 nan 0.000 0.433 30 S N 2.943 118.670 115.700 0.045 0.000 2.659 30 S HA 0.538 5.006 4.470 -0.003 0.000 0.312 30 S C -1.163 173.497 174.600 0.100 0.000 1.114 30 S CA -0.699 57.541 58.200 0.066 0.000 1.063 30 S CB 0.661 63.793 63.200 -0.114 0.000 0.996 30 S HN 0.413 nan 8.310 nan 0.000 0.478 31 R N 4.075 124.630 120.500 0.091 0.000 2.215 31 R HA 0.455 4.794 4.340 -0.003 0.000 0.336 31 R C -0.591 175.763 176.300 0.090 0.000 0.996 31 R CA -0.717 55.425 56.100 0.070 0.000 0.847 31 R CB 0.813 31.135 30.300 0.037 0.000 1.127 31 R HN 0.588 nan 8.270 nan 0.000 0.465 32 N N 1.092 119.866 118.700 0.123 0.000 2.525 32 N HA 0.414 5.152 4.740 -0.003 0.000 0.288 32 N C -0.875 174.690 175.510 0.092 0.000 1.242 32 N CA -0.756 52.365 53.050 0.118 0.000 0.905 32 N CB 1.971 40.555 38.487 0.161 0.000 1.258 32 N HN 0.104 nan 8.380 nan 0.000 0.551 33 V N 0.511 120.473 119.914 0.081 0.000 2.349 33 V HA 0.217 4.335 4.120 -0.003 0.000 0.284 33 V C 0.101 176.240 176.094 0.076 0.000 1.014 33 V CA -0.718 61.622 62.300 0.066 0.000 0.826 33 V CB 1.120 32.975 31.823 0.053 0.000 1.009 33 V HN 0.598 nan 8.190 nan 0.000 0.431 34 E N 3.585 123.837 120.200 0.088 0.000 2.354 34 E HA 0.505 4.853 4.350 -0.003 0.000 0.269 34 E C -1.124 175.541 176.600 0.109 0.000 1.036 34 E CA -0.344 56.123 56.400 0.111 0.000 0.876 34 E CB 1.533 31.308 29.700 0.126 0.000 1.009 34 E HN 0.480 nan 8.360 nan 0.000 0.416 35 V N 4.132 124.123 119.914 0.128 0.000 2.495 35 V HA 0.298 4.416 4.120 -0.003 0.000 0.298 35 V C -0.380 175.768 176.094 0.089 0.000 1.031 35 V CA -0.627 61.727 62.300 0.091 0.000 0.871 35 V CB 1.534 33.397 31.823 0.065 0.000 0.988 35 V HN 0.737 nan 8.190 nan 0.000 0.432 36 E N 4.512 124.721 120.200 0.014 0.000 2.185 36 E HA 0.560 4.909 4.350 -0.003 0.000 0.261 36 E C -1.451 175.052 176.600 -0.162 0.000 0.879 36 E CA -0.560 55.751 56.400 -0.149 0.000 0.756 36 E CB 1.512 31.190 29.700 -0.037 0.000 1.152 36 E HN 0.657 nan 8.360 nan 0.000 0.416 37 I N 4.504 124.931 120.570 -0.238 0.000 2.377 37 I HA 0.304 4.473 4.170 -0.003 0.000 0.293 37 I C -0.657 175.360 176.117 -0.168 0.000 0.987 37 I CA -0.997 60.215 61.300 -0.147 0.000 1.185 37 I CB 1.792 39.731 38.000 -0.102 0.000 1.341 37 I HN 0.299 nan 8.210 nan 0.000 0.455 38 V N 7.155 127.008 119.914 -0.101 0.000 2.448 38 V HA 0.384 4.502 4.120 -0.003 0.000 0.295 38 V C -0.149 175.915 176.094 -0.050 0.000 1.025 38 V CA -0.664 61.588 62.300 -0.080 0.000 0.859 38 V CB 1.712 33.503 31.823 -0.054 0.000 0.988 38 V HN 0.372 nan 8.190 nan 0.000 0.431 39 L N 3.678 124.874 121.223 -0.044 0.000 2.375 39 L HA 0.415 4.753 4.340 -0.003 0.000 0.268 39 L C 1.757 178.616 176.870 -0.019 0.000 1.058 39 L CA 0.051 54.874 54.840 -0.028 0.000 0.803 39 L CB 0.972 43.014 42.059 -0.028 0.000 1.212 39 L HN 0.847 nan 8.230 nan 0.000 0.451 40 E N -0.425 119.767 120.200 -0.013 0.000 2.265 40 E HA -0.202 4.146 4.350 -0.003 0.000 0.196 40 E C 1.249 177.845 176.600 -0.007 0.000 0.996 40 E CA 1.319 57.714 56.400 -0.009 0.000 0.832 40 E CB -0.066 29.630 29.700 -0.007 0.000 0.756 40 E HN 0.625 nan 8.360 nan 0.000 0.491 41 S N -0.353 115.342 115.700 -0.008 0.000 2.607 41 S HA 0.205 4.674 4.470 -0.003 0.000 0.224 41 S C 1.669 176.267 174.600 -0.004 0.000 0.969 41 S CA 0.457 58.654 58.200 -0.005 0.000 0.927 41 S CB 0.056 63.252 63.200 -0.006 0.000 0.772 41 S HN 0.623 nan 8.310 nan 0.000 0.533 42 G N 0.077 108.873 108.800 -0.006 0.000 2.217 42 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.246 42 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.246 42 G C 0.106 175.003 174.900 -0.004 0.000 0.990 42 G CA -0.020 45.078 45.100 -0.002 0.000 0.627 42 G HN 0.674 nan 8.290 nan 0.000 0.522 43 V N 1.186 121.094 119.914 -0.011 0.000 2.715 43 V HA 0.435 4.553 4.120 -0.003 0.000 0.299 43 V C 0.609 176.676 176.094 -0.045 0.000 1.054 43 V CA 0.462 62.752 62.300 -0.016 0.000 1.077 43 V CB 1.405 33.216 31.823 -0.020 0.000 0.972 43 V HN 0.349 nan 8.190 nan 0.000 0.484 44 K N 2.768 123.137 120.400 -0.053 0.000 2.426 44 K HA 0.625 4.944 4.320 -0.003 0.000 0.254 44 K C -0.035 176.411 176.600 -0.256 0.000 0.936 44 K CA -0.388 55.794 56.287 -0.174 0.000 0.801 44 K CB 2.134 34.546 32.500 -0.146 0.000 1.139 44 K HN 0.866 nan 8.250 nan 0.000 0.424 45 G N 1.982 110.568 108.800 -0.357 0.000 2.388 45 G HA2 0.519 4.477 3.960 -0.003 0.000 0.330 45 G HA3 0.519 4.477 3.960 -0.003 0.000 0.330 45 G C -1.426 173.203 174.900 -0.452 0.000 1.142 45 G CA -0.307 44.635 45.100 -0.264 0.000 0.908 45 G HN 0.391 nan 8.290 nan 0.000 0.473 46 Y N -0.023 120.327 120.300 0.084 0.000 2.409 46 Y HA 0.676 5.224 4.550 -0.003 0.000 0.343 46 Y C 0.702 176.718 175.900 0.193 0.000 0.973 46 Y CA -0.424 57.741 58.100 0.107 0.000 1.064 46 Y CB 2.843 41.348 38.460 0.075 0.000 1.207 46 Y HN 0.813 nan 8.280 nan 0.000 0.452 47 G N 1.184 110.158 108.800 0.290 0.000 2.642 47 G HA2 0.601 4.560 3.960 -0.003 0.000 0.293 47 G HA3 0.601 4.560 3.960 -0.003 0.000 0.293 47 G C -1.959 173.017 174.900 0.126 0.000 1.341 47 G CA -0.836 44.397 45.100 0.222 0.000 0.916 47 G HN 0.493 nan 8.290 nan 0.000 0.474 48 E N -0.269 119.958 120.200 0.044 0.000 2.263 48 E HA 0.584 4.932 4.350 -0.003 0.000 0.268 48 E C -0.728 175.880 176.600 0.012 0.000 0.884 48 E CA -0.945 55.472 56.400 0.030 0.000 0.766 48 E CB 1.872 31.567 29.700 -0.009 0.000 1.196 48 E HN 0.694 nan 8.360 nan 0.000 0.416 49 A N 3.289 126.132 122.820 0.037 0.000 2.249 49 A HA 0.392 4.710 4.320 -0.003 0.000 0.314 49 A C -0.407 177.203 177.584 0.042 0.000 1.290 49 A CA -0.479 51.580 52.037 0.037 0.000 0.893 49 A CB 1.252 20.285 19.000 0.055 0.000 1.165 49 A HN 0.347 nan 8.150 nan 0.000 0.530 50 S N 5.314 121.030 115.700 0.027 0.000 2.475 50 S HA 0.484 4.953 4.470 -0.003 0.000 0.249 50 S C -2.337 172.291 174.600 0.047 0.000 1.298 50 S CA -1.581 56.641 58.200 0.037 0.000 1.125 50 S CB 0.227 63.435 63.200 0.012 0.000 1.054 50 S HN 0.642 nan 8.310 nan 0.000 0.484 51 P HA 0.138 nan 4.420 nan 0.000 0.270 51 P C -0.689 176.660 177.300 0.082 0.000 1.223 51 P CA -0.181 62.965 63.100 0.077 0.000 0.785 51 P CB 0.945 32.702 31.700 0.095 0.000 0.923 52 S N 1.573 117.323 115.700 0.084 0.000 2.733 52 S HA 0.291 4.760 4.470 -0.003 0.000 0.294 52 S C 0.278 174.957 174.600 0.131 0.000 1.149 52 S CA -0.647 57.609 58.200 0.093 0.000 1.034 52 S CB -0.087 63.141 63.200 0.047 0.000 1.015 52 S HN 0.332 nan 8.310 nan 0.000 0.486 53 F N 5.679 125.627 119.950 -0.003 0.000 2.146 53 F HA 0.144 4.670 4.527 -0.002 0.000 0.298 53 F C 2.215 178.004 175.800 -0.017 0.000 1.096 53 F CA 1.616 59.609 58.000 -0.012 0.000 1.275 53 F CB -0.160 38.836 39.000 -0.007 0.000 1.008 53 F HN 0.698 nan 8.300 nan 0.000 0.480 54 R N -0.240 120.236 120.500 -0.040 0.000 2.075 54 R HA -0.086 4.252 4.340 -0.003 0.000 0.232 54 R C 1.924 178.142 176.300 -0.136 0.000 1.126 54 R CA 1.924 57.935 56.100 -0.150 0.000 0.963 54 R CB -0.417 29.856 30.300 -0.046 0.000 0.858 54 R HN 0.274 nan 8.270 nan 0.000 0.435 55 V N 1.184 121.057 119.914 -0.069 0.000 2.426 55 V HA -0.067 4.051 4.120 -0.003 0.000 0.242 55 V C 1.238 177.297 176.094 -0.059 0.000 1.036 55 V CA 1.484 63.749 62.300 -0.058 0.000 1.044 55 V CB -0.243 31.563 31.823 -0.029 0.000 0.688 55 V HN 0.393 nan 8.190 nan 0.000 0.462 56 N N -0.223 118.451 118.700 -0.044 0.000 2.205 56 N HA 0.160 4.899 4.740 -0.003 0.000 0.201 56 N C 1.516 176.985 175.510 -0.069 0.000 1.128 56 N CA 0.955 53.983 53.050 -0.038 0.000 0.867 56 N CB 1.118 39.601 38.487 -0.008 0.000 0.996 56 N HN 0.524 nan 8.380 nan 0.000 0.503 57 G N 1.355 110.089 108.800 -0.110 0.000 2.153 57 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.252 57 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.252 57 G C -0.193 174.753 174.900 0.077 0.000 0.994 57 G CA 0.248 45.260 45.100 -0.148 0.000 0.698 57 G HN 0.420 nan 8.290 nan 0.000 0.521 58 E N -0.350 119.918 120.200 0.114 0.000 2.318 58 E HA 0.688 5.036 4.350 -0.003 0.000 0.265 58 E C 0.527 177.255 176.600 0.213 0.000 1.069 58 E CA -0.526 55.943 56.400 0.114 0.000 0.893 58 E CB 0.863 30.605 29.700 0.071 0.000 1.076 58 E HN 0.328 nan 8.360 nan 0.000 0.414 59 R N 1.124 121.695 120.500 0.119 0.000 2.538 59 R HA 0.137 4.475 4.340 -0.003 0.000 0.292 59 R C 0.472 176.811 176.300 0.064 0.000 1.008 59 R CA -0.408 55.716 56.100 0.040 0.000 0.896 59 R CB 1.782 32.050 30.300 -0.054 0.000 1.187 59 R HN 0.388 nan 8.270 nan 0.000 0.440 60 V N 3.103 123.046 119.914 0.047 0.000 2.363 60 V HA -0.340 3.778 4.120 -0.003 0.000 0.254 60 V C 1.270 177.394 176.094 0.049 0.000 1.074 60 V CA 2.466 64.799 62.300 0.055 0.000 1.069 60 V CB -0.006 31.839 31.823 0.037 0.000 0.659 60 V HN 0.764 nan 8.190 nan 0.000 0.455 61 E N 0.811 121.028 120.200 0.028 0.000 2.204 61 E HA -0.065 4.283 4.350 -0.003 0.000 0.195 61 E C 2.178 178.809 176.600 0.051 0.000 0.990 61 E CA 1.380 57.794 56.400 0.024 0.000 0.821 61 E CB -0.641 29.061 29.700 0.003 0.000 0.750 61 E HN 0.719 nan 8.360 nan 0.000 0.477 62 A N 0.491 123.368 122.820 0.094 0.000 1.897 62 A HA -0.073 4.245 4.320 -0.003 0.000 0.215 62 A C 2.007 179.711 177.584 0.200 0.000 1.181 62 A CA 0.826 52.970 52.037 0.179 0.000 0.620 62 A CB -0.441 18.707 19.000 0.247 0.000 0.821 62 A HN 0.147 nan 8.150 nan 0.000 0.443 63 L N -0.230 121.106 121.223 0.189 0.000 1.994 63 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 63 L C 2.520 179.380 176.870 -0.016 0.000 1.071 63 L CA 1.585 56.482 54.840 0.095 0.000 0.745 63 L CB -0.782 41.350 42.059 0.121 0.000 0.892 63 L HN 0.362 nan 8.230 nan 0.000 0.431 64 L N -0.888 120.343 121.223 0.013 0.000 2.081 64 L HA -0.259 4.079 4.340 -0.003 0.000 0.212 64 L C 2.559 179.413 176.870 -0.027 0.000 1.080 64 L CA 1.291 56.127 54.840 -0.007 0.000 0.754 64 L CB -0.852 41.210 42.059 0.005 0.000 0.893 64 L HN 0.316 nan 8.230 nan 0.000 0.433 65 A N 0.389 123.198 122.820 -0.019 0.000 2.121 65 A HA -0.090 4.228 4.320 -0.003 0.000 0.218 65 A C 1.914 179.458 177.584 -0.067 0.000 1.154 65 A CA 1.281 53.302 52.037 -0.027 0.000 0.679 65 A CB -0.728 18.274 19.000 0.002 0.000 0.795 65 A HN 0.635 nan 8.150 nan 0.000 0.458 66 I N -3.838 116.652 120.570 -0.132 0.000 3.891 66 I HA 0.259 4.427 4.170 -0.003 0.000 0.331 66 I C 1.262 177.283 176.117 -0.159 0.000 1.406 66 I CA 0.338 61.521 61.300 -0.195 0.000 1.139 66 I CB -0.012 37.738 38.000 -0.417 0.000 1.056 66 I HN 0.310 nan 8.210 nan 0.000 0.399 67 E N 2.304 122.443 120.200 -0.103 0.000 2.070 67 E HA -0.281 4.067 4.350 -0.003 0.000 0.197 67 E C 1.377 177.939 176.600 -0.064 0.000 1.004 67 E CA 2.147 58.502 56.400 -0.074 0.000 0.805 67 E CB 0.062 29.735 29.700 -0.044 0.000 0.744 67 E HN 0.629 nan 8.360 nan 0.000 0.451 68 N N 0.551 119.217 118.700 -0.055 0.000 2.120 68 N HA -0.170 4.568 4.740 -0.003 0.000 0.188 68 N C 1.749 177.229 175.510 -0.050 0.000 1.024 68 N CA 1.376 54.400 53.050 -0.043 0.000 0.852 68 N CB -0.587 37.879 38.487 -0.034 0.000 1.003 68 N HN 0.282 nan 8.380 nan 0.000 0.424 69 A N 1.055 123.834 122.820 -0.069 0.000 1.883 69 A HA -0.102 4.216 4.320 -0.003 0.000 0.217 69 A C 2.559 180.102 177.584 -0.068 0.000 1.186 69 A CA 1.518 53.512 52.037 -0.071 0.000 0.624 69 A CB -0.860 18.079 19.000 -0.102 0.000 0.822 69 A HN 0.111 nan 8.150 nan 0.000 0.444 70 V N 0.027 119.888 119.914 -0.088 0.000 2.287 70 V HA -0.283 3.836 4.120 -0.003 0.000 0.248 70 V C 2.652 178.724 176.094 -0.036 0.000 1.053 70 V CA 2.392 64.650 62.300 -0.068 0.000 1.027 70 V CB -0.861 30.914 31.823 -0.080 0.000 0.646 70 V HN 0.682 nan 8.190 nan 0.000 0.447 71 R N -0.005 120.474 120.500 -0.034 0.000 2.081 71 R HA -0.196 4.142 4.340 -0.003 0.000 0.235 71 R C 2.432 178.723 176.300 -0.015 0.000 1.131 71 R CA 1.708 57.795 56.100 -0.021 0.000 0.960 71 R CB -0.304 29.983 30.300 -0.022 0.000 0.856 71 R HN 0.499 nan 8.270 nan 0.000 0.436 72 E N 0.529 120.718 120.200 -0.018 0.000 2.204 72 E HA -0.176 4.173 4.350 -0.003 0.000 0.194 72 E C 1.794 178.391 176.600 -0.005 0.000 0.989 72 E CA 1.174 57.567 56.400 -0.012 0.000 0.824 72 E CB 0.010 29.701 29.700 -0.015 0.000 0.756 72 E HN 0.450 nan 8.360 nan 0.000 0.477 73 M N -0.011 119.585 119.600 -0.007 0.000 2.200 73 M HA -0.060 4.418 4.480 -0.003 0.000 0.265 73 M C 2.191 178.502 176.300 0.017 0.000 1.066 73 M CA 1.214 56.517 55.300 0.005 0.000 1.127 73 M CB 0.017 32.619 32.600 0.002 0.000 1.379 73 M HN 0.154 nan 8.290 nan 0.000 0.420 74 I N -4.654 115.924 120.570 0.015 0.000 4.240 74 I HA 0.258 4.426 4.170 -0.003 0.000 0.331 74 I C -0.066 176.060 176.117 0.015 0.000 1.381 74 I CA -0.367 60.948 61.300 0.024 0.000 1.136 74 I CB 0.201 38.223 38.000 0.038 0.000 1.137 74 I HN -0.232 nan 8.210 nan 0.000 0.411 75 T N 2.510 117.067 114.554 0.006 0.000 2.916 75 T HA 0.392 4.740 4.350 -0.003 0.000 0.303 75 T C 1.215 175.917 174.700 0.003 0.000 1.025 75 T CA 1.307 63.408 62.100 0.001 0.000 1.142 75 T CB 0.974 69.841 68.868 -0.003 0.000 0.947 75 T HN 0.753 nan 8.240 nan 0.000 0.544 76 G N 2.945 111.746 108.800 0.001 0.000 2.175 76 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.244 76 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.244 76 G C 0.161 175.063 174.900 0.003 0.000 0.982 76 G CA -0.360 44.741 45.100 0.001 0.000 0.641 76 G HN 0.702 nan 8.290 nan 0.000 0.527 77 I N 1.530 122.104 120.570 0.008 0.000 2.353 77 I HA 0.293 4.461 4.170 -0.003 0.000 0.293 77 I C 0.065 176.187 176.117 0.009 0.000 0.992 77 I CA -0.820 60.486 61.300 0.010 0.000 1.268 77 I CB 1.250 39.262 38.000 0.020 0.000 1.387 77 I HN 0.012 nan 8.210 nan 0.000 0.478 78 D N 4.750 125.152 120.400 0.004 0.000 2.389 78 D HA 0.032 4.670 4.640 -0.003 0.000 0.247 78 D C 1.122 177.431 176.300 0.015 0.000 1.128 78 D CA -0.161 53.842 54.000 0.004 0.000 0.884 78 D CB 1.896 42.695 40.800 -0.001 0.000 1.194 78 D HN 0.401 nan 8.370 nan 0.000 0.441 79 V N 3.176 123.101 119.914 0.019 0.000 3.078 79 V HA -0.166 3.953 4.120 -0.003 0.000 0.265 79 V C 2.108 178.248 176.094 0.076 0.000 1.122 79 V CA 1.517 63.842 62.300 0.041 0.000 1.141 79 V CB -0.872 30.959 31.823 0.013 0.000 0.735 79 V HN 0.637 nan 8.190 nan 0.000 0.498 80 R N 1.052 121.580 120.500 0.046 0.000 2.237 80 R HA 0.011 4.349 4.340 -0.003 0.000 0.219 80 R C 0.841 177.153 176.300 0.019 0.000 1.080 80 R CA 1.456 57.592 56.100 0.059 0.000 0.995 80 R CB -0.650 29.662 30.300 0.020 0.000 0.875 80 R HN 0.540 nan 8.270 nan 0.000 0.462 81 N N 1.469 120.155 118.700 -0.025 0.000 2.714 81 N HA -0.002 4.736 4.740 -0.003 0.000 0.298 81 N C 0.080 175.501 175.510 -0.149 0.000 1.298 81 N CA -0.208 52.770 53.050 -0.119 0.000 1.007 81 N CB 0.451 38.894 38.487 -0.074 0.000 1.318 81 N HN 0.448 nan 8.380 nan 0.000 0.516 82 Y N -0.348 119.843 120.300 -0.182 0.000 2.315 82 Y HA -0.037 4.511 4.550 -0.003 0.000 0.288 82 Y C 2.044 177.674 175.900 -0.449 0.000 1.154 82 Y CA 0.861 58.784 58.100 -0.295 0.000 1.229 82 Y CB -0.427 37.787 38.460 -0.410 0.000 0.980 82 Y HN 0.115 nan 8.280 nan 0.000 0.540 83 A N 1.315 123.638 122.820 -0.828 0.000 2.019 83 A HA -0.140 4.178 4.320 -0.003 0.000 0.219 83 A C 2.302 179.803 177.584 -0.140 0.000 1.164 83 A CA 1.474 53.191 52.037 -0.534 0.000 0.644 83 A CB -0.585 18.110 19.000 -0.508 0.000 0.805 83 A HN 0.576 nan 8.150 nan 0.000 0.449 84 R N -0.676 119.757 120.500 -0.111 0.000 2.073 84 R HA 0.085 4.424 4.340 -0.003 0.000 0.229 84 R C 1.918 178.268 176.300 0.084 0.000 1.120 84 R CA 1.317 57.415 56.100 -0.004 0.000 0.967 84 R CB -0.388 29.901 30.300 -0.020 0.000 0.862 84 R HN 0.537 nan 8.270 nan 0.000 0.436 85 I N 0.218 120.857 120.570 0.115 0.000 2.226 85 I HA -0.283 3.885 4.170 -0.003 0.000 0.245 85 I C 1.792 178.121 176.117 0.355 0.000 1.100 85 I CA 1.217 62.643 61.300 0.211 0.000 1.374 85 I CB -0.223 37.923 38.000 0.243 0.000 1.057 85 I HN 0.038 nan 8.210 nan 0.000 0.413 86 F N 1.120 121.129 119.950 0.098 0.000 2.095 86 F HA -0.235 4.290 4.527 -0.003 0.000 0.298 86 F C 2.621 178.474 175.800 0.088 0.000 1.104 86 F CA 1.588 59.653 58.000 0.109 0.000 1.232 86 F CB -1.044 38.039 39.000 0.138 0.000 0.987 86 F HN 0.156 nan 8.300 nan 0.000 0.475 87 E N 0.444 120.807 120.200 0.272 0.000 2.058 87 E HA -0.214 4.135 4.350 -0.003 0.000 0.194 87 E C 2.374 179.063 176.600 0.147 0.000 0.997 87 E CA 1.522 58.027 56.400 0.174 0.000 0.801 87 E CB -0.297 29.475 29.700 0.119 0.000 0.746 87 E HN 0.362 nan 8.360 nan 0.000 0.450 88 I N 0.954 121.603 120.570 0.133 0.000 2.163 88 I HA -0.277 3.891 4.170 -0.003 0.000 0.243 88 I C 2.610 178.792 176.117 0.107 0.000 1.085 88 I CA 1.770 63.134 61.300 0.106 0.000 1.347 88 I CB -0.468 37.583 38.000 0.086 0.000 1.044 88 I HN 0.314 nan 8.210 nan 0.000 0.408 89 T N -3.038 111.586 114.554 0.117 0.000 3.072 89 T HA -0.095 4.253 4.350 -0.003 0.000 0.266 89 T C 1.356 176.118 174.700 0.103 0.000 1.127 89 T CA 0.742 62.896 62.100 0.090 0.000 1.107 89 T CB -0.349 68.561 68.868 0.070 0.000 0.910 89 T HN 0.188 nan 8.240 nan 0.000 0.513 90 D N 1.748 122.227 120.400 0.131 0.000 2.310 90 D HA 0.011 4.649 4.640 -0.003 0.000 0.212 90 D C 2.166 178.612 176.300 0.243 0.000 0.965 90 D CA 0.512 54.611 54.000 0.165 0.000 0.879 90 D CB -0.174 40.727 40.800 0.167 0.000 0.921 90 D HN 0.487 nan 8.370 nan 0.000 0.510 91 R N -0.175 120.447 120.500 0.204 0.000 2.280 91 R HA 0.076 4.415 4.340 -0.003 0.000 0.207 91 R C 1.153 177.526 176.300 0.123 0.000 1.043 91 R CA 0.262 56.499 56.100 0.228 0.000 1.006 91 R CB 0.030 30.415 30.300 0.141 0.000 0.885 91 R HN 0.172 nan 8.270 nan 0.000 0.467 92 L N 1.991 123.283 121.223 0.116 0.000 2.862 92 L HA 0.094 4.433 4.340 -0.003 0.000 0.240 92 L C 0.822 177.767 176.870 0.125 0.000 1.283 92 L CA -0.372 54.531 54.840 0.105 0.000 1.117 92 L CB -0.323 41.801 42.059 0.108 0.000 1.444 92 L HN 0.193 nan 8.230 nan 0.000 0.456 93 F N -1.252 118.778 119.950 0.134 0.000 2.408 93 F HA 0.025 4.551 4.527 -0.002 0.000 0.300 93 F C 1.845 177.666 175.800 0.035 0.000 1.090 93 F CA 0.751 58.800 58.000 0.083 0.000 1.427 93 F CB -0.866 38.177 39.000 0.071 0.000 1.070 93 F HN 0.036 nan 8.300 nan 0.000 0.549 94 G N -0.780 107.799 108.800 -0.367 0.000 2.880 94 G HA2 0.063 4.021 3.960 -0.003 0.000 0.209 94 G HA3 0.063 4.021 3.960 -0.003 0.000 0.209 94 G C 0.117 174.666 174.900 -0.584 0.000 1.157 94 G CA -0.026 44.804 45.100 -0.450 0.000 0.779 94 G HN 0.413 nan 8.290 nan 0.000 0.539 95 F N 0.696 120.607 119.950 -0.065 0.000 2.577 95 F HA 0.296 4.822 4.527 -0.002 0.000 0.342 95 F C -1.329 174.472 175.800 0.000 0.000 1.479 95 F CA -1.986 56.000 58.000 -0.023 0.000 1.110 95 F CB 1.782 40.760 39.000 -0.036 0.000 1.306 95 F HN -0.081 nan 8.300 nan 0.000 0.554 96 P HA -0.258 nan 4.420 nan 0.000 0.217 96 P C 1.649 178.990 177.300 0.069 0.000 1.151 96 P CA 2.030 65.185 63.100 0.092 0.000 0.849 96 P CB 0.145 31.884 31.700 0.064 0.000 0.787 97 S N -0.819 114.926 115.700 0.076 0.000 2.383 97 S HA -0.108 4.361 4.470 -0.003 0.000 0.227 97 S C 2.049 176.684 174.600 0.059 0.000 1.026 97 S CA 0.754 58.986 58.200 0.053 0.000 0.981 97 S CB -1.504 61.731 63.200 0.059 0.000 0.818 97 S HN 0.005 nan 8.310 nan 0.000 0.472 98 L N 2.097 123.376 121.223 0.094 0.000 2.109 98 L HA 0.197 4.536 4.340 -0.003 0.000 0.207 98 L C 2.517 179.416 176.870 0.048 0.000 1.086 98 L CA 1.668 56.548 54.840 0.067 0.000 0.760 98 L CB -0.819 41.276 42.059 0.061 0.000 0.910 98 L HN 0.388 nan 8.230 nan 0.000 0.437 99 K N -0.568 119.868 120.400 0.060 0.000 2.063 99 K HA -0.193 4.125 4.320 -0.003 0.000 0.208 99 K C 1.934 178.529 176.600 -0.008 0.000 1.048 99 K CA 1.473 57.778 56.287 0.031 0.000 0.928 99 K CB -0.158 32.372 32.500 0.051 0.000 0.713 99 K HN 0.360 nan 8.250 nan 0.000 0.442 100 A N 1.156 123.973 122.820 -0.005 0.000 1.877 100 A HA -0.081 4.237 4.320 -0.003 0.000 0.216 100 A C 2.389 179.995 177.584 0.037 0.000 1.186 100 A CA 1.884 53.910 52.037 -0.020 0.000 0.620 100 A CB -0.944 18.034 19.000 -0.036 0.000 0.822 100 A HN 0.508 nan 8.150 nan 0.000 0.443 101 A N -0.520 122.327 122.820 0.046 0.000 1.883 101 A HA -0.060 4.258 4.320 -0.003 0.000 0.217 101 A C 2.239 179.886 177.584 0.106 0.000 1.186 101 A CA 2.008 54.096 52.037 0.085 0.000 0.624 101 A CB -1.101 17.937 19.000 0.063 0.000 0.822 101 A HN 0.456 nan 8.150 nan 0.000 0.444 102 V N -0.101 119.852 119.914 0.064 0.000 2.407 102 V HA -0.313 3.805 4.120 -0.003 0.000 0.248 102 V C 2.632 178.776 176.094 0.083 0.000 1.055 102 V CA 2.259 64.595 62.300 0.060 0.000 1.049 102 V CB -0.919 30.928 31.823 0.039 0.000 0.662 102 V HN 0.634 nan 8.190 nan 0.000 0.455 103 Q N -1.307 118.521 119.800 0.047 0.000 2.079 103 Q HA -0.162 4.177 4.340 -0.003 0.000 0.200 103 Q C 2.138 178.215 176.000 0.129 0.000 0.974 103 Q CA 1.826 57.637 55.803 0.014 0.000 0.840 103 Q CB -0.172 28.338 28.738 -0.381 0.000 0.898 103 Q HN 0.673 nan 8.270 nan 0.000 0.430 104 F N 0.780 120.739 119.950 0.015 0.000 2.206 104 F HA -0.030 4.495 4.527 -0.003 0.000 0.298 104 F C 2.095 177.918 175.800 0.038 0.000 1.090 104 F CA 0.950 58.977 58.000 0.044 0.000 1.323 104 F CB -0.126 38.890 39.000 0.027 0.000 1.028 104 F HN -0.015 nan 8.300 nan 0.000 0.492 105 A N -0.467 122.458 122.820 0.174 0.000 1.940 105 A HA -0.188 4.130 4.320 -0.003 0.000 0.219 105 A C 2.178 179.729 177.584 -0.054 0.000 1.176 105 A CA 2.290 54.367 52.037 0.067 0.000 0.631 105 A CB -1.414 17.617 19.000 0.052 0.000 0.814 105 A HN 0.410 nan 8.150 nan 0.000 0.446 106 T N 0.476 115.028 114.554 -0.005 0.000 2.684 106 T HA -0.109 4.240 4.350 -0.003 0.000 0.267 106 T C 1.782 176.418 174.700 -0.105 0.000 1.036 106 T CA 1.586 63.688 62.100 0.003 0.000 1.148 106 T CB -0.369 68.590 68.868 0.152 0.000 0.863 106 T HN 0.399 nan 8.240 nan 0.000 0.436 107 L N 0.655 121.754 121.223 -0.207 0.000 2.109 107 L HA -0.051 4.287 4.340 -0.003 0.000 0.207 107 L C 2.524 179.148 176.870 -0.410 0.000 1.086 107 L CA 1.292 55.915 54.840 -0.362 0.000 0.760 107 L CB -0.563 41.230 42.059 -0.443 0.000 0.910 107 L HN 0.268 nan 8.230 nan 0.000 0.437 108 D N 0.381 120.476 120.400 -0.507 0.000 2.117 108 D HA -0.198 4.440 4.640 -0.003 0.000 0.197 108 D C 2.159 178.355 176.300 -0.173 0.000 0.987 108 D CA 1.463 55.252 54.000 -0.351 0.000 0.829 108 D CB 0.186 40.873 40.800 -0.189 0.000 0.961 108 D HN 0.239 nan 8.370 nan 0.000 0.460 109 A N -0.122 122.611 122.820 -0.145 0.000 1.898 109 A HA -0.060 4.259 4.320 -0.003 0.000 0.216 109 A C 2.151 179.684 177.584 -0.085 0.000 1.181 109 A CA 1.342 53.321 52.037 -0.097 0.000 0.620 109 A CB -0.908 18.039 19.000 -0.089 0.000 0.819 109 A HN 0.390 nan 8.150 nan 0.000 0.442 110 L N 0.992 122.150 121.223 -0.108 0.000 1.994 110 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 110 L C 2.759 179.578 176.870 -0.085 0.000 1.071 110 L CA 2.925 57.711 54.840 -0.091 0.000 0.745 110 L CB -0.854 41.131 42.059 -0.124 0.000 0.892 110 L HN 0.502 nan 8.230 nan 0.000 0.431 111 S N -1.139 114.489 115.700 -0.120 0.000 2.392 111 S HA -0.334 4.134 4.470 -0.003 0.000 0.232 111 S C 1.871 176.449 174.600 -0.036 0.000 1.041 111 S CA 1.675 59.827 58.200 -0.080 0.000 1.026 111 S CB -0.869 62.265 63.200 -0.111 0.000 0.845 111 S HN 0.700 nan 8.310 nan 0.000 0.465 112 Q N 1.038 120.814 119.800 -0.039 0.000 2.046 112 Q HA -0.059 4.279 4.340 -0.003 0.000 0.200 112 Q C 2.335 178.330 176.000 -0.009 0.000 0.975 112 Q CA 1.477 57.273 55.803 -0.011 0.000 0.836 112 Q CB -0.261 28.473 28.738 -0.008 0.000 0.896 112 Q HN 0.712 nan 8.270 nan 0.000 0.428 113 E N 0.323 120.512 120.200 -0.018 0.000 2.333 113 E HA -0.123 4.226 4.350 -0.003 0.000 0.198 113 E C 1.411 178.007 176.600 -0.008 0.000 1.007 113 E CA 0.609 57.002 56.400 -0.012 0.000 0.845 113 E CB 0.116 29.807 29.700 -0.015 0.000 0.766 113 E HN 0.364 nan 8.360 nan 0.000 0.507 114 L N -0.490 120.728 121.223 -0.010 0.000 2.640 114 L HA 0.201 4.540 4.340 -0.003 0.000 0.230 114 L C 1.061 177.932 176.870 0.002 0.000 1.123 114 L CA 0.054 54.892 54.840 -0.004 0.000 0.900 114 L CB 0.361 42.416 42.059 -0.007 0.000 1.146 114 L HN 0.148 nan 8.230 nan 0.000 0.484 115 G N 1.009 109.812 108.800 0.006 0.000 2.246 115 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.273 115 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.273 115 G C 0.172 175.086 174.900 0.023 0.000 1.055 115 G CA 0.753 45.860 45.100 0.013 0.000 0.851 115 G HN 0.353 nan 8.290 nan 0.000 0.500 116 T N -1.741 112.836 114.554 0.039 0.000 2.618 116 T HA 0.681 5.029 4.350 -0.003 0.000 0.286 116 T C -0.734 174.042 174.700 0.125 0.000 1.027 116 T CA -0.091 62.061 62.100 0.087 0.000 1.063 116 T CB 1.315 70.234 68.868 0.085 0.000 1.440 116 T HN 0.315 nan 8.240 nan 0.000 0.505 117 Q N 0.574 120.520 119.800 0.243 0.000 2.345 117 Q HA 0.484 4.822 4.340 -0.003 0.000 0.268 117 Q C 1.188 177.239 176.000 0.085 0.000 1.054 117 Q CA -0.840 55.073 55.803 0.183 0.000 0.835 117 Q CB 2.221 31.159 28.738 0.334 0.000 1.339 117 Q HN 0.442 nan 8.270 nan 0.000 0.447 118 V N 0.580 120.428 119.914 -0.110 0.000 2.278 118 V HA -0.382 3.736 4.120 -0.003 0.000 0.251 118 V C 2.347 178.466 176.094 0.041 0.000 1.062 118 V CA 2.627 64.843 62.300 -0.140 0.000 1.038 118 V CB -1.018 30.591 31.823 -0.355 0.000 0.646 118 V HN 1.114 nan 8.190 nan 0.000 0.447 119 C N -0.731 118.712 119.300 0.239 0.000 2.403 119 C HA -0.223 4.236 4.460 -0.003 0.000 0.277 119 C C 2.482 177.375 174.990 -0.161 0.000 1.248 119 C CA 0.885 59.911 59.018 0.013 0.000 1.762 119 C CB -1.696 25.946 27.740 -0.165 0.000 2.014 119 C HN 0.566 nan 8.230 nan 0.000 0.486 120 Y N 0.573 120.926 120.300 0.089 0.000 2.337 120 Y HA 0.137 4.685 4.550 -0.003 0.000 0.293 120 Y C 2.475 178.379 175.900 0.006 0.000 1.123 120 Y CA 0.983 59.105 58.100 0.037 0.000 1.201 120 Y CB -0.851 37.631 38.460 0.037 0.000 1.011 120 Y HN 0.212 nan 8.280 nan 0.000 0.545 121 L N -0.291 120.997 121.223 0.108 0.000 2.131 121 L HA -0.160 4.179 4.340 -0.003 0.000 0.210 121 L C 1.688 178.556 176.870 -0.004 0.000 1.092 121 L CA 1.653 56.506 54.840 0.022 0.000 0.759 121 L CB -0.556 41.465 42.059 -0.064 0.000 0.903 121 L HN 0.203 nan 8.230 nan 0.000 0.435 122 L N -1.755 119.457 121.223 -0.017 0.000 2.591 122 L HA 0.237 4.575 4.340 -0.003 0.000 0.228 122 L C 1.501 178.340 176.870 -0.052 0.000 1.133 122 L CA 0.640 55.448 54.840 -0.054 0.000 0.880 122 L CB -0.385 41.610 42.059 -0.107 0.000 1.033 122 L HN 0.482 nan 8.230 nan 0.000 0.450 123 G N -1.291 107.509 108.800 0.000 0.000 2.480 123 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.193 123 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.193 123 G C 0.877 175.808 174.900 0.052 0.000 1.004 123 G CA -0.246 44.861 45.100 0.012 0.000 0.696 123 G HN 0.379 nan 8.290 nan 0.000 0.478 124 G N 0.860 109.683 108.800 0.038 0.000 2.390 124 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.299 124 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.299 124 G C 0.979 175.915 174.900 0.060 0.000 1.002 124 G CA 1.603 46.745 45.100 0.070 0.000 0.979 124 G HN 1.336 nan 8.290 nan 0.000 0.513 125 K N -0.423 119.976 120.400 -0.002 0.000 2.026 125 K HA -0.006 4.313 4.320 -0.003 0.000 0.208 125 K C 1.454 178.057 176.600 0.005 0.000 1.048 125 K CA 1.490 57.776 56.287 -0.003 0.000 0.929 125 K CB 0.016 32.496 32.500 -0.034 0.000 0.713 125 K HN 0.634 nan 8.250 nan 0.000 0.439 126 R N -0.430 120.064 120.500 -0.010 0.000 2.854 126 R HA 0.252 4.590 4.340 -0.003 0.000 0.271 126 R C -0.253 176.036 176.300 -0.018 0.000 0.996 126 R CA -0.539 55.559 56.100 -0.004 0.000 0.961 126 R CB 1.550 31.849 30.300 -0.002 0.000 1.182 126 R HN 0.027 nan 8.270 nan 0.000 0.479 127 D N 0.325 120.724 120.400 -0.001 0.000 2.392 127 D HA 0.010 4.649 4.640 -0.003 0.000 0.206 127 D C -0.258 176.027 176.300 -0.025 0.000 1.046 127 D CA 0.877 54.878 54.000 0.002 0.000 0.865 127 D CB 0.820 41.642 40.800 0.037 0.000 0.969 127 D HN 0.457 nan 8.370 nan 0.000 0.509 128 E N 0.717 120.896 120.200 -0.034 0.000 2.343 128 E HA 0.445 4.793 4.350 -0.003 0.000 0.278 128 E C -1.281 175.270 176.600 -0.082 0.000 0.910 128 E CA -0.681 55.687 56.400 -0.053 0.000 0.757 128 E CB 2.086 31.769 29.700 -0.028 0.000 1.218 128 E HN -0.001 nan 8.360 nan 0.000 0.435 129 I N -0.414 120.066 120.570 -0.150 0.000 2.934 129 I HA 0.645 4.813 4.170 -0.003 0.000 0.306 129 I C -1.014 174.992 176.117 -0.185 0.000 1.110 129 I CA -0.873 60.261 61.300 -0.277 0.000 1.019 129 I CB 2.217 39.792 38.000 -0.707 0.000 1.227 129 I HN 0.529 nan 8.210 nan 0.000 0.434 130 E N 2.263 122.405 120.200 -0.096 0.000 2.210 130 E HA 0.412 4.760 4.350 -0.003 0.000 0.266 130 E C -1.402 175.297 176.600 0.165 0.000 0.883 130 E CA -0.501 55.928 56.400 0.048 0.000 0.761 130 E CB 2.268 32.024 29.700 0.094 0.000 1.156 130 E HN 0.787 nan 8.360 nan 0.000 0.412 131 T N 2.403 117.075 114.554 0.195 0.000 2.943 131 T HA 0.294 4.642 4.350 -0.003 0.000 0.284 131 T C -0.460 174.436 174.700 0.326 0.000 1.015 131 T CA -0.613 61.645 62.100 0.263 0.000 1.042 131 T CB 0.996 70.003 68.868 0.232 0.000 1.055 131 T HN 0.633 nan 8.240 nan 0.000 0.500 132 D N 1.431 121.960 120.400 0.216 0.000 2.506 132 D HA 0.489 5.128 4.640 -0.003 0.000 0.272 132 D C -0.458 175.756 176.300 -0.143 0.000 1.214 132 D CA -0.565 53.508 54.000 0.121 0.000 1.067 132 D CB 0.613 41.450 40.800 0.062 0.000 1.117 132 D HN 0.517 nan 8.370 nan 0.000 0.578 133 K N -1.576 118.614 120.400 -0.350 0.000 2.469 133 K HA 0.461 4.779 4.320 -0.003 0.000 0.254 133 K C -1.313 175.138 176.600 -0.250 0.000 0.939 133 K CA -0.747 55.221 56.287 -0.531 0.000 0.812 133 K CB 1.983 33.768 32.500 -1.192 0.000 1.301 133 K HN 0.524 nan 8.250 nan 0.000 0.433 134 T N 1.513 115.961 114.554 -0.176 0.000 2.875 134 T HA 0.292 4.641 4.350 -0.003 0.000 0.284 134 T C -0.646 174.008 174.700 -0.077 0.000 0.995 134 T CA -0.575 61.467 62.100 -0.098 0.000 1.060 134 T CB 1.309 70.135 68.868 -0.069 0.000 0.967 134 T HN 0.200 nan 8.240 nan 0.000 0.476 135 V N 3.408 123.291 119.914 -0.051 0.000 2.294 135 V HA 0.490 4.608 4.120 -0.003 0.000 0.272 135 V C 1.064 177.132 176.094 -0.043 0.000 1.027 135 V CA -0.703 61.575 62.300 -0.037 0.000 0.823 135 V CB 0.762 32.574 31.823 -0.019 0.000 1.030 135 V HN 1.071 nan 8.190 nan 0.000 0.457 136 G N 4.410 113.180 108.800 -0.050 0.000 2.631 136 G HA2 0.436 4.394 3.960 -0.003 0.000 0.271 136 G HA3 0.436 4.394 3.960 -0.003 0.000 0.271 136 G C -0.040 174.830 174.900 -0.050 0.000 1.302 136 G CA -0.683 44.382 45.100 -0.059 0.000 1.002 136 G HN 0.610 nan 8.290 nan 0.000 0.519 137 I N 0.722 121.258 120.570 -0.055 0.000 2.496 137 I HA 0.271 4.440 4.170 -0.003 0.000 0.285 137 I C 0.177 176.272 176.117 -0.038 0.000 1.080 137 I CA 0.291 61.564 61.300 -0.045 0.000 1.404 137 I CB 0.949 38.918 38.000 -0.052 0.000 1.403 137 I HN 0.421 nan 8.210 nan 0.000 0.539 138 D N 2.625 123.009 120.400 -0.026 0.000 2.879 138 D HA 0.102 4.740 4.640 -0.003 0.000 0.346 138 D C -0.893 175.399 176.300 -0.013 0.000 1.390 138 D CA -0.279 53.709 54.000 -0.021 0.000 0.838 138 D CB 1.450 42.237 40.800 -0.022 0.000 1.416 138 D HN 0.507 nan 8.370 nan 0.000 0.493 139 T N -0.826 113.722 114.554 -0.010 0.000 2.903 139 T HA 0.197 4.546 4.350 -0.003 0.000 0.314 139 T C 1.864 176.560 174.700 -0.006 0.000 1.078 139 T CA -0.296 61.801 62.100 -0.006 0.000 1.114 139 T CB 0.710 69.575 68.868 -0.005 0.000 0.987 139 T HN 0.163 nan 8.240 nan 0.000 0.548 140 V N 2.082 121.993 119.914 -0.004 0.000 2.380 140 V HA -0.184 3.934 4.120 -0.003 0.000 0.251 140 V C 2.749 178.837 176.094 -0.010 0.000 1.063 140 V CA 2.167 64.463 62.300 -0.006 0.000 1.055 140 V CB -1.043 30.776 31.823 -0.006 0.000 0.657 140 V HN 0.941 nan 8.190 nan 0.000 0.455 141 E N 0.222 120.418 120.200 -0.008 0.000 2.047 141 E HA -0.201 4.147 4.350 -0.003 0.000 0.191 141 E C 2.067 178.664 176.600 -0.005 0.000 0.987 141 E CA 1.506 57.902 56.400 -0.007 0.000 0.799 141 E CB -0.291 29.406 29.700 -0.005 0.000 0.752 141 E HN 0.718 nan 8.360 nan 0.000 0.449 142 N N 0.503 119.200 118.700 -0.005 0.000 2.244 142 N HA -0.109 4.629 4.740 -0.003 0.000 0.183 142 N C 1.897 177.404 175.510 -0.006 0.000 1.016 142 N CA 0.400 53.447 53.050 -0.004 0.000 0.866 142 N CB 0.029 38.512 38.487 -0.007 0.000 0.980 142 N HN 0.050 nan 8.380 nan 0.000 0.430 143 R N 0.619 121.113 120.500 -0.010 0.000 2.073 143 R HA -0.061 4.277 4.340 -0.003 0.000 0.234 143 R C 2.182 178.477 176.300 -0.009 0.000 1.134 143 R CA 0.982 57.075 56.100 -0.012 0.000 0.952 143 R CB -0.435 29.855 30.300 -0.016 0.000 0.850 143 R HN 0.072 nan 8.270 nan 0.000 0.433 144 V N 1.712 121.619 119.914 -0.012 0.000 2.490 144 V HA -0.265 3.854 4.120 -0.003 0.000 0.250 144 V C 2.253 178.349 176.094 0.004 0.000 1.061 144 V CA 1.796 64.088 62.300 -0.012 0.000 1.064 144 V CB -0.460 31.353 31.823 -0.017 0.000 0.670 144 V HN 0.235 nan 8.190 nan 0.000 0.461 145 K N 1.168 121.573 120.400 0.007 0.000 2.001 145 K HA -0.161 4.157 4.320 -0.003 0.000 0.208 145 K C 1.979 178.596 176.600 0.029 0.000 1.048 145 K CA 1.795 58.093 56.287 0.018 0.000 0.932 145 K CB -0.423 32.084 32.500 0.013 0.000 0.715 145 K HN 0.585 nan 8.250 nan 0.000 0.437 146 E N 0.239 120.451 120.200 0.020 0.000 2.058 146 E HA -0.195 4.153 4.350 -0.003 0.000 0.194 146 E C 2.059 178.687 176.600 0.046 0.000 0.997 146 E CA 1.176 57.590 56.400 0.024 0.000 0.801 146 E CB -0.351 29.351 29.700 0.003 0.000 0.746 146 E HN 0.427 nan 8.360 nan 0.000 0.450 147 A N 2.151 124.997 122.820 0.044 0.000 1.873 147 A HA -0.294 4.024 4.320 -0.003 0.000 0.218 147 A C 2.052 179.715 177.584 0.131 0.000 1.193 147 A CA 2.004 54.085 52.037 0.075 0.000 0.629 147 A CB -0.485 18.536 19.000 0.035 0.000 0.826 147 A HN 0.085 nan 8.150 nan 0.000 0.447 148 K N -0.445 120.014 120.400 0.100 0.000 2.009 148 K HA -0.216 4.102 4.320 -0.003 0.000 0.210 148 K C 2.282 178.991 176.600 0.181 0.000 1.049 148 K CA 1.833 58.203 56.287 0.139 0.000 0.929 148 K CB -0.235 32.315 32.500 0.084 0.000 0.714 148 K HN 0.563 nan 8.250 nan 0.000 0.440 149 K N 1.417 121.892 120.400 0.126 0.000 2.020 149 K HA -0.190 4.128 4.320 -0.003 0.000 0.212 149 K C 2.087 178.784 176.600 0.163 0.000 1.050 149 K CA 1.659 58.017 56.287 0.118 0.000 0.929 149 K CB -0.205 32.344 32.500 0.081 0.000 0.714 149 K HN 0.064 nan 8.250 nan 0.000 0.443 150 I N 0.359 121.033 120.570 0.172 0.000 2.151 150 I HA -0.287 3.881 4.170 -0.003 0.000 0.243 150 I C 2.364 178.689 176.117 0.348 0.000 1.080 150 I CA 1.469 62.910 61.300 0.236 0.000 1.339 150 I CB -0.343 37.724 38.000 0.112 0.000 1.039 150 I HN 0.232 nan 8.210 nan 0.000 0.409 151 F N 1.615 121.660 119.950 0.159 0.000 2.171 151 F HA -0.240 4.285 4.527 -0.003 0.000 0.300 151 F C 2.520 178.381 175.800 0.103 0.000 1.090 151 F CA 1.920 60.003 58.000 0.139 0.000 1.293 151 F CB -0.259 38.802 39.000 0.102 0.000 1.013 151 F HN 0.086 nan 8.300 nan 0.000 0.486 152 E N 0.173 120.464 120.200 0.152 0.000 2.204 152 E HA -0.203 4.146 4.350 -0.003 0.000 0.194 152 E C 1.644 178.220 176.600 -0.040 0.000 0.989 152 E CA 1.201 57.622 56.400 0.036 0.000 0.824 152 E CB -0.220 29.541 29.700 0.101 0.000 0.756 152 E HN 0.589 nan 8.360 nan 0.000 0.477 153 E N -0.993 119.222 120.200 0.025 0.000 2.511 153 E HA 0.003 4.351 4.350 -0.003 0.000 0.196 153 E C 1.034 177.503 176.600 -0.218 0.000 1.066 153 E CA 0.378 56.767 56.400 -0.018 0.000 0.871 153 E CB 0.366 30.166 29.700 0.168 0.000 0.863 153 E HN 0.503 nan 8.360 nan 0.000 0.520 154 G N 0.927 109.570 108.800 -0.261 0.000 2.218 154 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.216 154 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.216 154 G C 0.049 174.737 174.900 -0.353 0.000 0.994 154 G CA -0.481 44.401 45.100 -0.365 0.000 0.637 154 G HN 0.169 nan 8.290 nan 0.000 0.505 155 F N 1.517 121.403 119.950 -0.107 0.000 2.578 155 F HA 0.474 5.000 4.527 -0.003 0.000 0.381 155 F C 1.701 177.490 175.800 -0.018 0.000 1.069 155 F CA 0.124 58.107 58.000 -0.029 0.000 1.231 155 F CB 0.732 39.748 39.000 0.027 0.000 1.086 155 F HN -0.106 nan 8.300 nan 0.000 0.564 156 R N 1.986 122.589 120.500 0.173 0.000 2.472 156 R HA 0.274 4.612 4.340 -0.003 0.000 0.279 156 R C -1.043 175.338 176.300 0.135 0.000 0.953 156 R CA 0.121 56.306 56.100 0.143 0.000 1.088 156 R CB 0.463 30.804 30.300 0.069 0.000 1.197 156 R HN 0.333 nan 8.270 nan 0.000 0.536 157 V N 2.128 122.148 119.914 0.178 0.000 2.482 157 V HA 0.470 4.588 4.120 -0.003 0.000 0.295 157 V C -0.305 175.853 176.094 0.107 0.000 1.026 157 V CA -0.693 61.670 62.300 0.105 0.000 0.856 157 V CB 2.468 34.397 31.823 0.176 0.000 1.001 157 V HN -0.022 nan 8.190 nan 0.000 0.424 158 I N 4.236 124.850 120.570 0.073 0.000 2.406 158 I HA 0.483 4.651 4.170 -0.003 0.000 0.290 158 I C -0.063 176.093 176.117 0.065 0.000 0.999 158 I CA -0.624 60.733 61.300 0.095 0.000 1.124 158 I CB 1.937 40.060 38.000 0.204 0.000 1.289 158 I HN 0.478 nan 8.210 nan 0.000 0.441 159 K N 7.236 127.637 120.400 0.002 0.000 2.227 159 K HA 0.575 4.894 4.320 -0.003 0.000 0.280 159 K C -1.029 175.565 176.600 -0.010 0.000 1.041 159 K CA -0.427 55.850 56.287 -0.017 0.000 0.905 159 K CB 0.845 33.319 32.500 -0.043 0.000 1.068 159 K HN 0.544 nan 8.250 nan 0.000 0.470 160 I N 4.910 125.479 120.570 -0.002 0.000 2.355 160 I HA 0.223 4.391 4.170 -0.003 0.000 0.288 160 I C -0.150 175.950 176.117 -0.029 0.000 0.999 160 I CA -0.750 60.543 61.300 -0.012 0.000 1.163 160 I CB 1.529 39.525 38.000 -0.007 0.000 1.316 160 I HN 0.390 nan 8.210 nan 0.000 0.454 161 K N 5.928 126.300 120.400 -0.047 0.000 2.276 161 K HA 0.531 4.849 4.320 -0.003 0.000 0.283 161 K C -0.234 176.314 176.600 -0.086 0.000 1.044 161 K CA -0.292 55.951 56.287 -0.074 0.000 0.944 161 K CB 1.547 34.001 32.500 -0.076 0.000 1.012 161 K HN 0.537 nan 8.250 nan 0.000 0.472 162 V N -1.511 118.316 119.914 -0.146 0.000 3.069 162 V HA 0.862 4.981 4.120 -0.003 0.000 0.312 162 V C 0.470 176.365 176.094 -0.332 0.000 1.369 162 V CA 0.112 62.302 62.300 -0.183 0.000 1.047 162 V CB 1.279 32.979 31.823 -0.206 0.000 1.098 162 V HN 0.831 nan 8.190 nan 0.000 0.473 163 G N 0.173 108.687 108.800 -0.477 0.000 2.480 163 G HA2 -0.167 3.792 3.960 -0.003 0.000 0.193 163 G HA3 -0.167 3.792 3.960 -0.003 0.000 0.193 163 G C 0.493 175.180 174.900 -0.355 0.000 1.004 163 G CA 0.706 45.358 45.100 -0.746 0.000 0.696 163 G HN 1.378 nan 8.290 nan 0.000 0.478 164 E N -0.334 119.785 120.200 -0.134 0.000 2.489 164 E HA 0.264 4.613 4.350 -0.003 0.000 0.204 164 E C 0.484 177.115 176.600 0.052 0.000 1.006 164 E CA 0.010 56.391 56.400 -0.032 0.000 0.936 164 E CB 0.461 30.137 29.700 -0.041 0.000 1.002 164 E HN 0.225 nan 8.360 nan 0.000 0.488 165 N N 1.321 120.085 118.700 0.106 0.000 2.732 165 N HA 0.027 4.766 4.740 -0.003 0.000 0.247 165 N C 0.177 175.803 175.510 0.192 0.000 1.305 165 N CA -0.186 52.940 53.050 0.126 0.000 0.762 165 N CB 1.441 39.971 38.487 0.072 0.000 1.361 165 N HN 0.112 nan 8.380 nan 0.000 0.545 166 L N 3.727 125.097 121.223 0.245 0.000 2.010 166 L HA -0.182 4.156 4.340 -0.003 0.000 0.219 166 L C 1.942 178.908 176.870 0.160 0.000 1.077 166 L CA 2.114 57.075 54.840 0.201 0.000 0.773 166 L CB -0.219 41.864 42.059 0.039 0.000 0.892 166 L HN 0.454 nan 8.230 nan 0.000 0.436 167 K N -0.755 119.705 120.400 0.099 0.000 2.026 167 K HA -0.170 4.148 4.320 -0.003 0.000 0.208 167 K C 2.010 178.655 176.600 0.075 0.000 1.048 167 K CA 1.869 58.197 56.287 0.069 0.000 0.929 167 K CB -0.195 32.330 32.500 0.042 0.000 0.713 167 K HN 0.528 nan 8.250 nan 0.000 0.439 168 E N 0.678 120.926 120.200 0.079 0.000 2.106 168 E HA -0.161 4.187 4.350 -0.003 0.000 0.192 168 E C 1.604 178.260 176.600 0.093 0.000 0.984 168 E CA 0.925 57.364 56.400 0.065 0.000 0.806 168 E CB 0.037 29.767 29.700 0.050 0.000 0.750 168 E HN 0.268 nan 8.360 nan 0.000 0.458 169 D N 0.884 121.378 120.400 0.157 0.000 2.097 169 D HA -0.139 4.499 4.640 -0.003 0.000 0.195 169 D C 2.046 178.515 176.300 0.282 0.000 0.989 169 D CA 0.864 55.003 54.000 0.231 0.000 0.827 169 D CB -0.202 40.795 40.800 0.328 0.000 0.966 169 D HN 0.197 nan 8.370 nan 0.000 0.456 170 I N 1.110 121.828 120.570 0.248 0.000 2.163 170 I HA -0.250 3.918 4.170 -0.003 0.000 0.243 170 I C 2.568 178.686 176.117 0.002 0.000 1.085 170 I CA 1.171 62.514 61.300 0.070 0.000 1.347 170 I CB -0.249 37.751 38.000 -0.001 0.000 1.044 170 I HN 0.037 nan 8.210 nan 0.000 0.408 171 E N 1.463 121.674 120.200 0.018 0.000 2.051 171 E HA -0.257 4.091 4.350 -0.003 0.000 0.192 171 E C 2.272 178.861 176.600 -0.019 0.000 0.991 171 E CA 1.404 57.798 56.400 -0.010 0.000 0.799 171 E CB -0.057 29.643 29.700 0.001 0.000 0.748 171 E HN 0.462 nan 8.360 nan 0.000 0.449 172 A N 0.762 123.586 122.820 0.007 0.000 1.883 172 A HA -0.171 4.148 4.320 -0.003 0.000 0.217 172 A C 2.448 180.002 177.584 -0.050 0.000 1.186 172 A CA 1.753 53.784 52.037 -0.009 0.000 0.624 172 A CB -0.841 18.169 19.000 0.016 0.000 0.822 172 A HN 0.249 nan 8.150 nan 0.000 0.444 173 V N -0.028 119.860 119.914 -0.043 0.000 2.407 173 V HA -0.253 3.865 4.120 -0.003 0.000 0.248 173 V C 2.513 178.478 176.094 -0.215 0.000 1.055 173 V CA 2.252 64.468 62.300 -0.141 0.000 1.049 173 V CB -0.687 31.071 31.823 -0.109 0.000 0.662 173 V HN 0.770 nan 8.190 nan 0.000 0.455 174 E N -0.243 119.865 120.200 -0.154 0.000 2.106 174 E HA -0.220 4.128 4.350 -0.003 0.000 0.192 174 E C 2.177 178.698 176.600 -0.131 0.000 0.984 174 E CA 1.076 57.387 56.400 -0.148 0.000 0.806 174 E CB 0.087 29.722 29.700 -0.108 0.000 0.750 174 E HN 0.554 nan 8.360 nan 0.000 0.458 175 E N 0.452 120.589 120.200 -0.105 0.000 2.112 175 E HA -0.097 4.251 4.350 -0.003 0.000 0.190 175 E C 2.205 178.742 176.600 -0.105 0.000 0.979 175 E CA 0.518 56.866 56.400 -0.086 0.000 0.814 175 E CB -0.095 29.570 29.700 -0.058 0.000 0.762 175 E HN 0.433 nan 8.360 nan 0.000 0.460 176 I N 1.121 121.611 120.570 -0.134 0.000 2.286 176 I HA -0.238 3.930 4.170 -0.003 0.000 0.248 176 I C 2.393 178.398 176.117 -0.186 0.000 1.115 176 I CA 0.930 62.144 61.300 -0.144 0.000 1.392 176 I CB -0.277 37.623 38.000 -0.167 0.000 1.065 176 I HN -0.011 nan 8.210 nan 0.000 0.418 177 A N 0.910 123.568 122.820 -0.270 0.000 1.898 177 A HA -0.208 4.110 4.320 -0.003 0.000 0.216 177 A C 2.295 179.815 177.584 -0.107 0.000 1.181 177 A CA 1.464 53.365 52.037 -0.226 0.000 0.620 177 A CB -0.409 18.428 19.000 -0.272 0.000 0.819 177 A HN 0.291 nan 8.150 nan 0.000 0.442 178 K N -0.339 119.995 120.400 -0.110 0.000 2.113 178 K HA -0.122 4.196 4.320 -0.003 0.000 0.208 178 K C 1.409 177.947 176.600 -0.103 0.000 1.047 178 K CA 1.724 57.958 56.287 -0.087 0.000 0.928 178 K CB -0.337 32.119 32.500 -0.073 0.000 0.716 178 K HN 0.562 nan 8.250 nan 0.000 0.446 179 V N -1.461 118.381 119.914 -0.121 0.000 3.342 179 V HA 0.157 4.275 4.120 -0.003 0.000 0.322 179 V C 0.438 176.345 176.094 -0.313 0.000 1.370 179 V CA 0.488 62.698 62.300 -0.150 0.000 1.170 179 V CB 0.002 31.774 31.823 -0.086 0.000 1.101 179 V HN 0.258 nan 8.190 nan 0.000 0.442 180 T N -2.603 111.721 114.554 -0.383 0.000 3.714 180 T HA 0.368 4.716 4.350 -0.003 0.000 0.309 180 T C 0.283 174.644 174.700 -0.566 0.000 0.958 180 T CA -0.527 61.098 62.100 -0.791 0.000 1.010 180 T CB -0.309 68.384 68.868 -0.292 0.000 1.202 180 T HN 0.471 nan 8.240 nan 0.000 0.476 181 R N 0.913 121.202 120.500 -0.352 0.000 2.537 181 R HA 0.405 4.744 4.340 -0.003 0.000 0.281 181 R C 1.529 177.800 176.300 -0.047 0.000 0.988 181 R CA 1.471 57.498 56.100 -0.122 0.000 1.077 181 R CB -0.060 30.200 30.300 -0.067 0.000 0.932 181 R HN 0.669 nan 8.270 nan 0.000 0.409 182 G N 0.757 109.573 108.800 0.027 0.000 2.238 182 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.217 182 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.217 182 G C 0.075 175.037 174.900 0.103 0.000 0.996 182 G CA -0.182 44.985 45.100 0.111 0.000 0.632 182 G HN 0.857 nan 8.290 nan 0.000 0.503 183 A N 0.327 123.169 122.820 0.037 0.000 2.293 183 A HA 0.779 5.097 4.320 -0.003 0.000 0.302 183 A C 0.269 177.508 177.584 -0.575 0.000 1.119 183 A CA -0.086 51.900 52.037 -0.086 0.000 0.823 183 A CB 0.766 19.815 19.000 0.082 0.000 1.097 183 A HN 0.302 nan 8.150 nan 0.000 0.491 184 K N -0.008 120.117 120.400 -0.459 0.000 2.118 184 K HA 0.543 4.861 4.320 -0.003 0.000 0.254 184 K C -1.710 174.482 176.600 -0.680 0.000 0.961 184 K CA -0.170 55.785 56.287 -0.553 0.000 0.876 184 K CB 1.209 33.617 32.500 -0.154 0.000 1.077 184 K HN 0.634 nan 8.250 nan 0.000 0.440 185 Y N 1.040 121.257 120.300 -0.139 0.000 2.409 185 Y HA 0.462 5.011 4.550 -0.003 0.000 0.343 185 Y C -0.093 175.652 175.900 -0.258 0.000 0.973 185 Y CA -0.863 57.135 58.100 -0.170 0.000 1.064 185 Y CB 1.137 39.505 38.460 -0.155 0.000 1.207 185 Y HN 0.264 nan 8.280 nan 0.000 0.452 186 I N 3.666 124.196 120.570 -0.067 0.000 2.418 186 I HA 0.445 4.613 4.170 -0.003 0.000 0.287 186 I C -1.082 175.014 176.117 -0.035 0.000 1.008 186 I CA -0.956 60.257 61.300 -0.146 0.000 1.104 186 I CB 1.580 39.448 38.000 -0.219 0.000 1.264 186 I HN 0.287 nan 8.210 nan 0.000 0.438 187 V N 5.079 125.002 119.914 0.014 0.000 2.417 187 V HA 0.338 4.457 4.120 -0.003 0.000 0.291 187 V C -0.498 175.637 176.094 0.069 0.000 1.024 187 V CA -0.486 61.855 62.300 0.068 0.000 0.861 187 V CB 1.822 33.745 31.823 0.166 0.000 0.985 187 V HN 0.592 nan 8.190 nan 0.000 0.436 188 D N 3.724 124.115 120.400 -0.015 0.000 2.440 188 D HA 0.545 5.183 4.640 -0.003 0.000 0.239 188 D C 0.483 176.702 176.300 -0.135 0.000 1.084 188 D CA -0.338 53.626 54.000 -0.060 0.000 0.843 188 D CB 2.159 42.918 40.800 -0.069 0.000 1.097 188 D HN 0.566 nan 8.370 nan 0.000 0.531 189 A N 3.641 126.346 122.820 -0.191 0.000 2.275 189 A HA 0.073 4.391 4.320 -0.003 0.000 0.212 189 A C 0.760 178.150 177.584 -0.324 0.000 1.201 189 A CA -0.146 51.668 52.037 -0.371 0.000 0.843 189 A CB -0.614 18.064 19.000 -0.535 0.000 0.873 189 A HN 0.766 nan 8.150 nan 0.000 0.492 190 N N -0.603 117.973 118.700 -0.207 0.000 2.698 190 N HA -0.255 4.483 4.740 -0.003 0.000 0.258 190 N C 0.301 175.715 175.510 -0.161 0.000 0.978 190 N CA 0.938 53.893 53.050 -0.159 0.000 0.777 190 N CB -1.447 36.959 38.487 -0.135 0.000 0.907 190 N HN 0.646 nan 8.380 nan 0.000 0.543 191 M N -4.183 115.322 119.600 -0.159 0.000 2.811 191 M HA -0.270 4.209 4.480 -0.003 0.000 0.183 191 M C 1.416 177.638 176.300 -0.129 0.000 0.618 191 M CA 1.282 56.510 55.300 -0.120 0.000 0.633 191 M CB -1.878 30.671 32.600 -0.084 0.000 2.305 191 M HN 0.507 nan 8.290 nan 0.000 0.472 192 G N -0.936 107.725 108.800 -0.232 0.000 2.572 192 G HA2 0.070 4.028 3.960 -0.003 0.000 0.216 192 G HA3 0.070 4.028 3.960 -0.003 0.000 0.216 192 G C 0.099 174.937 174.900 -0.104 0.000 1.133 192 G CA 0.374 45.339 45.100 -0.225 0.000 0.791 192 G HN 0.431 nan 8.290 nan 0.000 0.538 193 Y N 0.901 121.183 120.300 -0.031 0.000 2.419 193 Y HA 0.487 5.036 4.550 -0.003 0.000 0.328 193 Y C 1.101 177.007 175.900 0.010 0.000 1.162 193 Y CA -1.755 56.345 58.100 0.000 0.000 1.174 193 Y CB 0.849 39.326 38.460 0.027 0.000 1.228 193 Y HN -0.011 nan 8.280 nan 0.000 0.473 194 T N -2.076 112.601 114.554 0.205 0.000 2.788 194 T HA 0.162 4.511 4.350 -0.003 0.000 0.280 194 T C 0.874 175.649 174.700 0.124 0.000 0.984 194 T CA -0.560 61.604 62.100 0.107 0.000 0.972 194 T CB 0.718 69.622 68.868 0.060 0.000 1.039 194 T HN 0.685 nan 8.240 nan 0.000 0.530 195 Q N -0.072 119.776 119.800 0.081 0.000 2.096 195 Q HA -0.135 4.203 4.340 -0.003 0.000 0.204 195 Q C 2.180 178.306 176.000 0.211 0.000 0.982 195 Q CA 1.420 57.312 55.803 0.147 0.000 0.850 195 Q CB -0.219 28.511 28.738 -0.013 0.000 0.901 195 Q HN 0.501 nan 8.270 nan 0.000 0.422 196 K N 1.012 121.477 120.400 0.107 0.000 2.057 196 K HA -0.115 4.204 4.320 -0.003 0.000 0.206 196 K C 1.748 178.388 176.600 0.068 0.000 1.050 196 K CA 1.290 57.640 56.287 0.106 0.000 0.935 196 K CB 0.014 32.536 32.500 0.036 0.000 0.715 196 K HN 0.252 nan 8.250 nan 0.000 0.439 197 E N -0.305 119.911 120.200 0.025 0.000 2.106 197 E HA -0.128 4.221 4.350 -0.003 0.000 0.192 197 E C 1.959 178.456 176.600 -0.171 0.000 0.984 197 E CA 0.980 57.318 56.400 -0.104 0.000 0.806 197 E CB -0.141 29.482 29.700 -0.129 0.000 0.750 197 E HN 0.309 nan 8.360 nan 0.000 0.458 198 A N 1.138 123.982 122.820 0.039 0.000 1.902 198 A HA -0.145 4.174 4.320 -0.003 0.000 0.217 198 A C 2.512 180.312 177.584 0.361 0.000 1.181 198 A CA 1.196 53.392 52.037 0.265 0.000 0.623 198 A CB -0.622 18.570 19.000 0.321 0.000 0.818 198 A HN 0.114 nan 8.150 nan 0.000 0.443 199 V N -0.022 120.041 119.914 0.248 0.000 2.358 199 V HA -0.198 3.920 4.120 -0.003 0.000 0.246 199 V C 2.599 178.748 176.094 0.092 0.000 1.047 199 V CA 2.285 64.694 62.300 0.182 0.000 1.035 199 V CB -0.659 31.232 31.823 0.113 0.000 0.658 199 V HN 0.702 nan 8.190 nan 0.000 0.452 200 E N 0.397 120.629 120.200 0.052 0.000 2.110 200 E HA -0.255 4.094 4.350 -0.003 0.000 0.193 200 E C 1.897 178.497 176.600 0.000 0.000 0.988 200 E CA 1.596 57.997 56.400 0.002 0.000 0.804 200 E CB -0.525 29.164 29.700 -0.018 0.000 0.745 200 E HN 0.531 nan 8.360 nan 0.000 0.458 201 F N 0.669 120.549 119.950 -0.118 0.000 2.095 201 F HA -0.162 4.363 4.527 -0.003 0.000 0.298 201 F C 2.089 177.856 175.800 -0.056 0.000 1.104 201 F CA 2.061 59.993 58.000 -0.113 0.000 1.232 201 F CB -0.780 38.136 39.000 -0.140 0.000 0.987 201 F HN 0.108 nan 8.300 nan 0.000 0.475 202 A N 0.559 123.373 122.820 -0.009 0.000 1.902 202 A HA -0.175 4.144 4.320 -0.003 0.000 0.217 202 A C 2.318 179.831 177.584 -0.118 0.000 1.181 202 A CA 1.753 53.750 52.037 -0.066 0.000 0.623 202 A CB -0.716 18.292 19.000 0.013 0.000 0.818 202 A HN 0.487 nan 8.150 nan 0.000 0.443 203 R N -0.544 119.889 120.500 -0.112 0.000 2.075 203 R HA -0.028 4.310 4.340 -0.003 0.000 0.232 203 R C 2.540 178.818 176.300 -0.036 0.000 1.126 203 R CA 1.149 57.196 56.100 -0.089 0.000 0.963 203 R CB -0.492 29.762 30.300 -0.077 0.000 0.858 203 R HN 0.504 nan 8.270 nan 0.000 0.435 204 A N 0.787 123.548 122.820 -0.099 0.000 1.865 204 A HA -0.152 4.167 4.320 -0.003 0.000 0.217 204 A C 2.366 179.875 177.584 -0.124 0.000 1.191 204 A CA 1.707 53.676 52.037 -0.113 0.000 0.623 204 A CB -0.752 18.155 19.000 -0.155 0.000 0.826 204 A HN 0.126 nan 8.150 nan 0.000 0.444 205 V N -1.515 118.266 119.914 -0.222 0.000 2.407 205 V HA -0.277 3.841 4.120 -0.003 0.000 0.248 205 V C 2.366 178.502 176.094 0.070 0.000 1.055 205 V CA 2.112 64.310 62.300 -0.169 0.000 1.049 205 V CB -1.035 30.583 31.823 -0.342 0.000 0.662 205 V HN 0.702 nan 8.190 nan 0.000 0.455 206 Y N 0.845 121.178 120.300 0.055 0.000 2.224 206 Y HA -0.218 4.330 4.550 -0.002 0.000 0.289 206 Y C 2.663 178.557 175.900 -0.010 0.000 1.146 206 Y CA 1.642 59.783 58.100 0.069 0.000 1.182 206 Y CB -0.095 38.257 38.460 -0.179 0.000 0.983 206 Y HN 0.201 nan 8.280 nan 0.000 0.524 207 Q N 0.621 120.452 119.800 0.052 0.000 2.291 207 Q HA -0.142 4.196 4.340 -0.003 0.000 0.206 207 Q C 1.290 177.235 176.000 -0.092 0.000 0.976 207 Q CA 1.439 57.225 55.803 -0.029 0.000 0.875 207 Q CB -0.211 28.529 28.738 0.003 0.000 0.927 207 Q HN 0.540 nan 8.270 nan 0.000 0.450 208 K N -0.380 119.966 120.400 -0.090 0.000 2.504 208 K HA 0.165 4.483 4.320 -0.003 0.000 0.199 208 K C 0.753 177.288 176.600 -0.109 0.000 1.028 208 K CA 0.391 56.621 56.287 -0.094 0.000 1.164 208 K CB 0.231 32.675 32.500 -0.093 0.000 0.877 208 K HN 0.250 nan 8.250 nan 0.000 0.508 209 G N 1.887 110.589 108.800 -0.163 0.000 2.180 209 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.263 209 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.263 209 G C 0.199 175.041 174.900 -0.096 0.000 0.989 209 G CA 0.209 45.207 45.100 -0.170 0.000 0.692 209 G HN 0.326 nan 8.290 nan 0.000 0.526 210 I N 0.254 120.786 120.570 -0.064 0.000 2.499 210 I HA 0.431 4.599 4.170 -0.003 0.000 0.296 210 I C 0.010 176.145 176.117 0.029 0.000 0.992 210 I CA -0.632 60.649 61.300 -0.031 0.000 1.297 210 I CB 1.398 39.329 38.000 -0.115 0.000 1.410 210 I HN 0.065 nan 8.210 nan 0.000 0.507 211 D N 5.735 126.144 120.400 0.016 0.000 2.256 211 D HA 0.518 5.157 4.640 -0.003 0.000 0.246 211 D C -0.925 175.193 176.300 -0.303 0.000 1.042 211 D CA -0.327 53.647 54.000 -0.043 0.000 0.841 211 D CB 1.390 42.246 40.800 0.094 0.000 1.223 211 D HN 0.262 nan 8.370 nan 0.000 0.470 212 I N 3.606 123.630 120.570 -0.910 0.000 2.382 212 I HA 0.325 4.493 4.170 -0.003 0.000 0.285 212 I C 1.133 177.061 176.117 -0.314 0.000 1.007 212 I CA -0.711 60.181 61.300 -0.680 0.000 1.142 212 I CB 1.853 39.231 38.000 -1.037 0.000 1.289 212 I HN 0.564 nan 8.210 nan 0.000 0.453 213 A N 6.181 128.878 122.820 -0.205 0.000 1.902 213 A HA 0.032 4.350 4.320 -0.003 0.000 0.217 213 A C 0.871 178.335 177.584 -0.199 0.000 1.181 213 A CA 1.285 53.224 52.037 -0.165 0.000 0.623 213 A CB 0.120 18.874 19.000 -0.410 0.000 0.818 213 A HN 0.448 nan 8.150 nan 0.000 0.443 214 V N -0.950 118.788 119.914 -0.293 0.000 2.612 214 V HA 0.287 4.405 4.120 -0.003 0.000 0.301 214 V C -1.473 174.614 176.094 -0.011 0.000 1.059 214 V CA -0.644 61.504 62.300 -0.254 0.000 0.886 214 V CB 1.617 33.128 31.823 -0.520 0.000 1.007 214 V HN 0.334 nan 8.190 nan 0.000 0.426 215 Y N 4.027 124.313 120.300 -0.023 0.000 2.700 215 Y HA 0.459 5.007 4.550 -0.003 0.000 0.333 215 Y C 0.366 176.289 175.900 0.039 0.000 1.036 215 Y CA -1.192 56.951 58.100 0.071 0.000 1.287 215 Y CB 0.699 39.296 38.460 0.228 0.000 1.132 215 Y HN 0.765 nan 8.280 nan 0.000 0.510 216 E N 3.619 123.854 120.200 0.058 0.000 2.316 216 E HA 0.071 4.419 4.350 -0.003 0.000 0.275 216 E C -0.149 176.353 176.600 -0.163 0.000 1.029 216 E CA -0.459 55.903 56.400 -0.064 0.000 0.871 216 E CB 0.622 30.294 29.700 -0.046 0.000 1.022 216 E HN 0.620 nan 8.360 nan 0.000 0.418 217 Q N 4.298 124.013 119.800 -0.141 0.000 2.357 217 Q HA -0.179 4.159 4.340 -0.003 0.000 0.366 217 Q C -1.910 173.973 176.000 -0.194 0.000 1.256 217 Q CA 0.494 56.214 55.803 -0.139 0.000 1.183 217 Q CB 0.051 28.737 28.738 -0.087 0.000 1.346 217 Q HN 0.413 nan 8.270 nan 0.000 0.307 218 P HA -0.082 nan 4.420 nan 0.000 0.222 218 P C 0.377 177.641 177.300 -0.062 0.000 1.153 218 P CA 1.371 64.343 63.100 -0.214 0.000 0.798 218 P CB 0.113 31.611 31.700 -0.337 0.000 0.796 219 V N -3.585 116.302 119.914 -0.045 0.000 3.177 219 V HA 0.536 4.654 4.120 -0.003 0.000 0.319 219 V C 0.441 176.519 176.094 -0.027 0.000 1.125 219 V CA -1.798 60.501 62.300 -0.003 0.000 1.029 219 V CB 0.926 32.769 31.823 0.033 0.000 1.119 219 V HN -0.241 nan 8.190 nan 0.000 0.452 220 R N 0.570 121.060 120.500 -0.017 0.000 2.698 220 R HA 0.124 4.463 4.340 -0.003 0.000 0.266 220 R C 1.920 178.206 176.300 -0.023 0.000 1.026 220 R CA 0.588 56.672 56.100 -0.027 0.000 1.102 220 R CB 0.366 30.653 30.300 -0.022 0.000 0.978 220 R HN 0.900 nan 8.270 nan 0.000 0.436 221 R N 1.737 122.219 120.500 -0.030 0.000 2.159 221 R HA -0.162 4.176 4.340 -0.003 0.000 0.237 221 R C 0.472 176.765 176.300 -0.013 0.000 1.131 221 R CA 1.415 57.501 56.100 -0.023 0.000 0.982 221 R CB -0.008 30.274 30.300 -0.029 0.000 0.868 221 R HN 0.555 nan 8.270 nan 0.000 0.453 222 E N 0.938 121.128 120.200 -0.015 0.000 2.442 222 E HA -0.062 4.287 4.350 -0.003 0.000 0.195 222 E C -0.227 176.370 176.600 -0.004 0.000 1.030 222 E CA 0.437 56.831 56.400 -0.010 0.000 0.869 222 E CB -0.055 29.635 29.700 -0.016 0.000 0.857 222 E HN 0.335 nan 8.360 nan 0.000 0.505 223 D N 1.246 121.646 120.400 -0.001 0.000 2.619 223 D HA 0.029 4.668 4.640 -0.003 0.000 0.224 223 D C 1.068 177.381 176.300 0.021 0.000 1.133 223 D CA -0.104 53.900 54.000 0.007 0.000 1.017 223 D CB -0.139 40.665 40.800 0.006 0.000 1.077 223 D HN -0.129 nan 8.370 nan 0.000 0.503 224 I N 1.376 121.960 120.570 0.023 0.000 2.353 224 I HA -0.154 4.014 4.170 -0.003 0.000 0.248 224 I C 1.852 177.999 176.117 0.051 0.000 1.119 224 I CA 0.845 62.166 61.300 0.035 0.000 1.417 224 I CB -0.663 37.355 38.000 0.030 0.000 1.078 224 I HN 0.415 nan 8.210 nan 0.000 0.421 225 E N 1.046 121.273 120.200 0.044 0.000 2.110 225 E HA -0.150 4.198 4.350 -0.003 0.000 0.193 225 E C 2.335 178.998 176.600 0.105 0.000 0.988 225 E CA 1.214 57.650 56.400 0.059 0.000 0.804 225 E CB -0.330 29.386 29.700 0.027 0.000 0.745 225 E HN 0.568 nan 8.360 nan 0.000 0.458 226 G N 1.457 110.307 108.800 0.084 0.000 2.402 226 G HA2 -0.216 3.743 3.960 -0.003 0.000 0.216 226 G HA3 -0.216 3.743 3.960 -0.003 0.000 0.216 226 G C 1.606 176.615 174.900 0.183 0.000 1.162 226 G CA 0.331 45.509 45.100 0.130 0.000 0.777 226 G HN 0.071 nan 8.290 nan 0.000 0.539 227 L N 0.090 121.381 121.223 0.114 0.000 2.042 227 L HA -0.100 4.238 4.340 -0.003 0.000 0.210 227 L C 2.841 179.790 176.870 0.131 0.000 1.076 227 L CA 1.727 56.625 54.840 0.097 0.000 0.749 227 L CB -0.324 41.771 42.059 0.061 0.000 0.893 227 L HN 0.235 nan 8.230 nan 0.000 0.432 228 K N -0.191 120.291 120.400 0.137 0.000 2.057 228 K HA -0.242 4.076 4.320 -0.003 0.000 0.207 228 K C 2.195 178.910 176.600 0.192 0.000 1.049 228 K CA 1.573 57.945 56.287 0.142 0.000 0.931 228 K CB -0.212 32.356 32.500 0.115 0.000 0.714 228 K HN 0.078 nan 8.250 nan 0.000 0.440 229 F N 1.128 121.135 119.950 0.094 0.000 2.095 229 F HA -0.222 4.303 4.527 -0.003 0.000 0.298 229 F C 1.797 177.739 175.800 0.237 0.000 1.104 229 F CA 1.427 59.513 58.000 0.143 0.000 1.232 229 F CB -0.334 38.738 39.000 0.121 0.000 0.987 229 F HN -0.194 nan 8.300 nan 0.000 0.475 230 V N 1.229 121.304 119.914 0.268 0.000 2.343 230 V HA -0.293 3.825 4.120 -0.003 0.000 0.247 230 V C 2.587 178.757 176.094 0.127 0.000 1.051 230 V CA 2.192 64.608 62.300 0.193 0.000 1.036 230 V CB -0.894 31.054 31.823 0.208 0.000 0.654 230 V HN 0.361 nan 8.190 nan 0.000 0.451 231 R N -0.515 120.056 120.500 0.119 0.000 2.105 231 R HA -0.220 4.118 4.340 -0.003 0.000 0.239 231 R C 2.272 178.586 176.300 0.023 0.000 1.135 231 R CA 2.058 58.214 56.100 0.094 0.000 0.967 231 R CB -0.410 29.951 30.300 0.103 0.000 0.861 231 R HN 0.481 nan 8.270 nan 0.000 0.442 232 F N 0.689 120.540 119.950 -0.165 0.000 2.146 232 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 232 F C 2.114 177.666 175.800 -0.414 0.000 1.096 232 F CA 1.682 59.494 58.000 -0.313 0.000 1.275 232 F CB -0.059 38.667 39.000 -0.457 0.000 1.008 232 F HN 0.128 nan 8.300 nan 0.000 0.480 233 H N -1.510 117.475 119.070 -0.143 0.000 2.497 233 H HA 0.140 4.694 4.556 -0.004 0.000 0.282 233 H C 1.090 176.277 175.328 -0.235 0.000 1.003 233 H CA 0.763 56.676 56.048 -0.225 0.000 1.307 233 H CB -0.321 29.294 29.762 -0.245 0.000 1.437 233 H HN 0.093 nan 8.280 nan 0.000 0.544 234 S N 3.069 118.744 115.700 -0.041 0.000 2.510 234 S HA 0.050 4.518 4.470 -0.003 0.000 0.279 234 S C -1.218 173.233 174.600 -0.248 0.000 1.284 234 S CA -1.276 56.878 58.200 -0.076 0.000 1.059 234 S CB 1.088 64.398 63.200 0.182 0.000 0.901 234 S HN 0.159 nan 8.310 nan 0.000 0.491 235 P HA 0.129 nan 4.420 nan 0.000 0.241 235 P C -0.432 176.643 177.300 -0.375 0.000 1.191 235 P CA 0.281 63.012 63.100 -0.615 0.000 0.771 235 P CB 0.019 31.056 31.700 -1.105 0.000 0.929 236 F N 1.075 121.046 119.950 0.035 0.000 2.425 236 F HA 0.497 5.023 4.527 -0.003 0.000 0.331 236 F C -2.113 173.783 175.800 0.160 0.000 1.085 236 F CA -3.723 54.339 58.000 0.103 0.000 1.028 236 F CB -0.446 38.610 39.000 0.094 0.000 1.177 236 F HN -0.329 nan 8.300 nan 0.000 0.487 237 P HA 0.101 nan 4.420 nan 0.000 0.267 237 P C -0.784 176.709 177.300 0.323 0.000 1.205 237 P CA 0.042 63.345 63.100 0.337 0.000 0.765 237 P CB 0.563 32.518 31.700 0.426 0.000 0.828 238 V N 3.361 123.442 119.914 0.278 0.000 2.427 238 V HA 0.627 4.746 4.120 -0.003 0.000 0.286 238 V C 0.403 176.607 176.094 0.183 0.000 1.034 238 V CA -0.454 61.965 62.300 0.199 0.000 0.893 238 V CB 1.185 33.091 31.823 0.138 0.000 0.982 238 V HN 0.621 nan 8.190 nan 0.000 0.452 239 A N 3.875 126.759 122.820 0.107 0.000 2.350 239 A HA 0.928 5.246 4.320 -0.003 0.000 0.324 239 A C -0.057 177.563 177.584 0.059 0.000 1.118 239 A CA -0.448 51.666 52.037 0.130 0.000 0.783 239 A CB 1.479 20.537 19.000 0.096 0.000 1.236 239 A HN 1.222 nan 8.150 nan 0.000 0.457 240 A N 0.953 123.822 122.820 0.082 0.000 2.301 240 A HA 0.606 4.925 4.320 -0.003 0.000 0.312 240 A C 0.154 177.762 177.584 0.040 0.000 1.182 240 A CA -0.038 52.025 52.037 0.045 0.000 0.826 240 A CB 0.700 19.732 19.000 0.053 0.000 1.134 240 A HN 0.897 nan 8.150 nan 0.000 0.501 241 D N 0.659 121.065 120.400 0.010 0.000 3.054 241 D HA 0.030 4.668 4.640 -0.003 0.000 0.209 241 D C 1.204 177.501 176.300 -0.005 0.000 1.527 241 D CA 0.375 54.376 54.000 0.002 0.000 1.427 241 D CB -0.180 40.609 40.800 -0.019 0.000 1.059 241 D HN 0.374 nan 8.370 nan 0.000 0.243 242 E N 0.281 120.469 120.200 -0.020 0.000 2.219 242 E HA -0.036 4.312 4.350 -0.003 0.000 0.198 242 E C 1.898 178.491 176.600 -0.012 0.000 0.998 242 E CA 0.980 57.366 56.400 -0.023 0.000 0.818 242 E CB -0.200 29.477 29.700 -0.038 0.000 0.741 242 E HN 0.075 nan 8.360 nan 0.000 0.477 243 S N -0.606 115.091 115.700 -0.005 0.000 2.562 243 S HA 0.196 4.664 4.470 -0.003 0.000 0.221 243 S C 0.574 175.186 174.600 0.019 0.000 0.975 243 S CA 0.462 58.665 58.200 0.006 0.000 0.918 243 S CB 0.372 63.578 63.200 0.010 0.000 0.772 243 S HN 0.268 nan 8.310 nan 0.000 0.531 244 A N 1.063 123.896 122.820 0.021 0.000 2.709 244 A HA 0.558 4.876 4.320 -0.003 0.000 0.332 244 A C 0.730 178.328 177.584 0.024 0.000 1.241 244 A CA -0.659 51.396 52.037 0.031 0.000 0.782 244 A CB 0.487 19.513 19.000 0.043 0.000 1.109 244 A HN 0.277 nan 8.150 nan 0.000 0.472 245 R N 0.273 120.789 120.500 0.026 0.000 2.142 245 R HA 0.123 4.462 4.340 -0.003 0.000 0.204 245 R C 0.931 177.250 176.300 0.031 0.000 1.059 245 R CA 1.367 57.481 56.100 0.025 0.000 1.055 245 R CB 0.253 30.570 30.300 0.027 0.000 0.976 245 R HN 0.699 nan 8.270 nan 0.000 0.483 246 T N -1.410 113.172 114.554 0.047 0.000 2.940 246 T HA 0.207 4.555 4.350 -0.003 0.000 0.288 246 T C 0.850 175.541 174.700 -0.014 0.000 1.045 246 T CA -0.978 61.147 62.100 0.042 0.000 1.018 246 T CB 2.154 71.102 68.868 0.132 0.000 1.151 246 T HN 0.117 nan 8.240 nan 0.000 0.529 247 K N -0.114 120.203 120.400 -0.138 0.000 2.209 247 K HA -0.058 4.260 4.320 -0.003 0.000 0.204 247 K C 1.317 177.761 176.600 -0.260 0.000 1.048 247 K CA 1.266 57.411 56.287 -0.236 0.000 0.940 247 K CB -0.564 31.716 32.500 -0.368 0.000 0.729 247 K HN 0.485 nan 8.250 nan 0.000 0.451 248 F N 2.819 122.771 119.950 0.004 0.000 2.206 248 F HA -0.069 4.456 4.527 -0.003 0.000 0.298 248 F C 1.934 177.732 175.800 -0.003 0.000 1.090 248 F CA 1.067 59.064 58.000 -0.006 0.000 1.323 248 F CB -0.409 38.575 39.000 -0.026 0.000 1.028 248 F HN 0.014 nan 8.300 nan 0.000 0.492 249 D N 0.156 120.649 120.400 0.154 0.000 2.117 249 D HA -0.130 4.508 4.640 -0.003 0.000 0.197 249 D C 2.533 178.871 176.300 0.064 0.000 0.987 249 D CA 1.270 55.325 54.000 0.091 0.000 0.829 249 D CB -0.571 40.267 40.800 0.064 0.000 0.961 249 D HN 0.113 nan 8.370 nan 0.000 0.460 250 V N 0.997 120.937 119.914 0.043 0.000 2.427 250 V HA -0.215 3.903 4.120 -0.003 0.000 0.248 250 V C 2.312 178.425 176.094 0.032 0.000 1.051 250 V CA 1.160 63.479 62.300 0.033 0.000 1.048 250 V CB -0.364 31.470 31.823 0.019 0.000 0.666 250 V HN 0.122 nan 8.190 nan 0.000 0.456 251 M N 0.207 119.826 119.600 0.032 0.000 2.213 251 M HA -0.120 4.359 4.480 -0.003 0.000 0.263 251 M C 2.133 178.465 176.300 0.053 0.000 1.062 251 M CA 1.716 57.039 55.300 0.039 0.000 1.105 251 M CB -0.711 31.921 32.600 0.054 0.000 1.385 251 M HN 0.214 nan 8.290 nan 0.000 0.417 252 R N -0.454 120.085 120.500 0.065 0.000 2.073 252 R HA -0.064 4.274 4.340 -0.003 0.000 0.229 252 R C 2.039 178.366 176.300 0.044 0.000 1.120 252 R CA 1.359 57.492 56.100 0.055 0.000 0.967 252 R CB -0.406 29.928 30.300 0.057 0.000 0.862 252 R HN 0.445 nan 8.270 nan 0.000 0.436 253 L N 0.429 121.679 121.223 0.045 0.000 2.042 253 L HA -0.179 4.160 4.340 -0.003 0.000 0.210 253 L C 2.448 179.342 176.870 0.041 0.000 1.076 253 L CA 1.016 55.883 54.840 0.044 0.000 0.749 253 L CB -0.338 41.749 42.059 0.047 0.000 0.893 253 L HN 0.077 nan 8.230 nan 0.000 0.432 254 V N -0.209 119.727 119.914 0.036 0.000 2.307 254 V HA -0.271 3.847 4.120 -0.003 0.000 0.245 254 V C 2.449 178.560 176.094 0.029 0.000 1.045 254 V CA 1.721 64.038 62.300 0.029 0.000 1.024 254 V CB -0.471 31.365 31.823 0.021 0.000 0.651 254 V HN 0.409 nan 8.190 nan 0.000 0.449 255 K N -0.104 120.315 120.400 0.031 0.000 2.103 255 K HA -0.162 4.156 4.320 -0.003 0.000 0.207 255 K C 1.868 178.485 176.600 0.028 0.000 1.048 255 K CA 1.369 57.673 56.287 0.028 0.000 0.930 255 K CB -0.130 32.388 32.500 0.031 0.000 0.716 255 K HN 0.518 nan 8.250 nan 0.000 0.444 256 E N 0.689 120.909 120.200 0.032 0.000 2.489 256 E HA -0.049 4.299 4.350 -0.003 0.000 0.193 256 E C -0.556 176.068 176.600 0.039 0.000 1.057 256 E CA 0.151 56.571 56.400 0.033 0.000 0.866 256 E CB 0.255 29.977 29.700 0.035 0.000 0.916 256 E HN 0.270 nan 8.360 nan 0.000 0.500 257 E N -0.451 119.772 120.200 0.039 0.000 2.297 257 E HA -0.261 4.088 4.350 -0.003 0.000 0.228 257 E C 0.629 177.263 176.600 0.057 0.000 1.213 257 E CA 0.229 56.655 56.400 0.044 0.000 0.712 257 E CB -1.122 28.604 29.700 0.043 0.000 1.202 257 E HN 0.353 nan 8.360 nan 0.000 0.376 258 A N -0.043 122.811 122.820 0.058 0.000 2.030 258 A HA 0.258 4.577 4.320 -0.003 0.000 0.215 258 A C 1.033 178.664 177.584 0.078 0.000 1.164 258 A CA 1.161 53.239 52.037 0.069 0.000 0.697 258 A CB 0.490 19.526 19.000 0.061 0.000 0.827 258 A HN 0.513 nan 8.150 nan 0.000 0.457 259 V N -4.857 115.103 119.914 0.077 0.000 3.159 259 V HA 0.498 4.616 4.120 -0.003 0.000 0.308 259 V C -0.375 175.780 176.094 0.102 0.000 1.190 259 V CA -0.555 61.804 62.300 0.098 0.000 1.037 259 V CB 1.557 33.444 31.823 0.106 0.000 1.060 259 V HN 0.141 nan 8.190 nan 0.000 0.437 260 D N -0.640 119.851 120.400 0.152 0.000 2.277 260 D HA 0.153 4.792 4.640 -0.003 0.000 0.209 260 D C -0.485 175.885 176.300 0.117 0.000 0.970 260 D CA 1.653 55.741 54.000 0.146 0.000 0.874 260 D CB 0.535 41.484 40.800 0.248 0.000 0.982 260 D HN 0.595 nan 8.370 nan 0.000 0.504 261 Y N -0.271 120.082 120.300 0.089 0.000 2.576 261 Y HA 0.418 4.966 4.550 -0.003 0.000 0.346 261 Y C -0.328 175.622 175.900 0.083 0.000 1.018 261 Y CA -0.881 57.278 58.100 0.098 0.000 1.050 261 Y CB 2.362 40.897 38.460 0.125 0.000 1.280 261 Y HN -0.412 nan 8.280 nan 0.000 0.474 262 V N 2.393 122.480 119.914 0.287 0.000 2.588 262 V HA 0.317 4.436 4.120 -0.003 0.000 0.304 262 V C -1.026 175.209 176.094 0.235 0.000 1.042 262 V CA -1.040 61.379 62.300 0.198 0.000 0.877 262 V CB 1.866 33.771 31.823 0.136 0.000 0.996 262 V HN 0.700 nan 8.190 nan 0.000 0.425 263 N N 5.075 123.869 118.700 0.156 0.000 2.500 263 N HA 0.400 5.138 4.740 -0.003 0.000 0.236 263 N C -0.637 174.917 175.510 0.074 0.000 1.022 263 N CA -0.247 52.874 53.050 0.118 0.000 0.935 263 N CB 0.492 39.010 38.487 0.052 0.000 1.147 263 N HN 0.605 nan 8.380 nan 0.000 0.512 264 I N 2.626 123.254 120.570 0.097 0.000 2.474 264 I HA 0.161 4.329 4.170 -0.003 0.000 0.287 264 I C 0.483 176.546 176.117 -0.089 0.000 1.048 264 I CA -0.074 61.250 61.300 0.040 0.000 1.383 264 I CB 0.684 38.780 38.000 0.159 0.000 1.412 264 I HN 0.242 nan 8.210 nan 0.000 0.531 265 K N 6.181 126.524 120.400 -0.095 0.000 2.507 265 K HA 0.372 4.691 4.320 -0.003 0.000 0.252 265 K C 0.437 176.949 176.600 -0.148 0.000 0.943 265 K CA -0.656 55.554 56.287 -0.129 0.000 0.808 265 K CB 2.320 34.772 32.500 -0.081 0.000 1.142 265 K HN 0.530 nan 8.250 nan 0.000 0.426 266 L N 1.959 123.057 121.223 -0.209 0.000 2.127 266 L HA -0.184 4.154 4.340 -0.003 0.000 0.211 266 L C 1.872 178.670 176.870 -0.120 0.000 1.089 266 L CA 1.077 55.789 54.840 -0.213 0.000 0.757 266 L CB -0.253 41.656 42.059 -0.250 0.000 0.899 266 L HN 0.702 nan 8.230 nan 0.000 0.434 267 M N -0.454 119.092 119.600 -0.092 0.000 2.460 267 M HA -0.144 4.334 4.480 -0.003 0.000 0.263 267 M C 1.938 178.223 176.300 -0.024 0.000 1.071 267 M CA 1.561 56.834 55.300 -0.045 0.000 1.096 267 M CB -0.745 31.836 32.600 -0.032 0.000 1.408 267 M HN 0.228 nan 8.290 nan 0.000 0.463 268 K N -1.023 119.356 120.400 -0.034 0.000 2.214 268 K HA 0.104 4.422 4.320 -0.003 0.000 0.201 268 K C 1.929 178.528 176.600 -0.003 0.000 1.049 268 K CA 0.977 57.257 56.287 -0.012 0.000 0.978 268 K CB 0.276 32.767 32.500 -0.014 0.000 0.842 268 K HN 0.154 nan 8.250 nan 0.000 0.474 269 S N -0.044 115.638 115.700 -0.031 0.000 2.492 269 S HA 0.204 4.672 4.470 -0.003 0.000 0.218 269 S C 0.686 175.260 174.600 -0.044 0.000 1.016 269 S CA 0.186 58.370 58.200 -0.028 0.000 0.916 269 S CB 0.766 63.941 63.200 -0.042 0.000 0.791 269 S HN 0.541 nan 8.310 nan 0.000 0.513 270 G N 2.008 110.762 108.800 -0.076 0.000 2.782 270 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.228 270 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.228 270 G C 0.278 175.091 174.900 -0.146 0.000 1.372 270 G CA -0.280 44.761 45.100 -0.100 0.000 0.862 270 G HN 0.119 nan 8.290 nan 0.000 0.547 271 I N 1.282 121.739 120.570 -0.188 0.000 2.233 271 I HA -0.124 4.045 4.170 -0.003 0.000 0.243 271 I C 3.206 179.308 176.117 -0.024 0.000 1.093 271 I CA 2.570 63.806 61.300 -0.107 0.000 1.380 271 I CB -1.718 36.206 38.000 -0.127 0.000 1.067 271 I HN 0.863 nan 8.210 nan 0.000 0.413 272 S N 1.329 116.915 115.700 -0.189 0.000 2.353 272 S HA -0.248 4.221 4.470 -0.003 0.000 0.222 272 S C 1.645 176.287 174.600 0.070 0.000 1.035 272 S CA 1.844 60.064 58.200 0.034 0.000 1.025 272 S CB -0.860 62.348 63.200 0.013 0.000 0.902 272 S HN 0.353 nan 8.310 nan 0.000 0.440 273 D N 2.316 122.720 120.400 0.007 0.000 2.178 273 D HA 0.202 4.840 4.640 -0.003 0.000 0.202 273 D C 2.241 178.558 176.300 0.028 0.000 0.974 273 D CA 1.185 55.181 54.000 -0.006 0.000 0.841 273 D CB -0.515 40.270 40.800 -0.024 0.000 0.953 273 D HN 0.552 nan 8.370 nan 0.000 0.478 274 A N 0.307 123.142 122.820 0.025 0.000 1.902 274 A HA -0.134 4.184 4.320 -0.003 0.000 0.217 274 A C 2.149 179.920 177.584 0.311 0.000 1.181 274 A CA 0.944 53.015 52.037 0.058 0.000 0.623 274 A CB -0.743 18.087 19.000 -0.284 0.000 0.818 274 A HN 0.215 nan 8.150 nan 0.000 0.443 275 L N -0.958 120.483 121.223 0.363 0.000 2.093 275 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 275 L C 3.084 180.059 176.870 0.174 0.000 1.085 275 L CA 0.973 56.016 54.840 0.338 0.000 0.755 275 L CB -0.525 41.722 42.059 0.312 0.000 0.904 275 L HN 0.452 nan 8.230 nan 0.000 0.435 276 A N 0.338 123.226 122.820 0.114 0.000 1.898 276 A HA -0.157 4.161 4.320 -0.003 0.000 0.216 276 A C 2.203 179.803 177.584 0.027 0.000 1.181 276 A CA 1.336 53.396 52.037 0.038 0.000 0.620 276 A CB -0.589 18.392 19.000 -0.030 0.000 0.819 276 A HN 0.326 nan 8.150 nan 0.000 0.442 277 I N -0.418 120.179 120.570 0.046 0.000 2.226 277 I HA -0.228 3.940 4.170 -0.003 0.000 0.245 277 I C 2.352 178.502 176.117 0.057 0.000 1.100 277 I CA 1.105 62.433 61.300 0.047 0.000 1.374 277 I CB -0.342 37.700 38.000 0.070 0.000 1.057 277 I HN 0.151 nan 8.210 nan 0.000 0.413 278 V N 0.678 120.647 119.914 0.092 0.000 2.287 278 V HA -0.265 3.853 4.120 -0.003 0.000 0.248 278 V C 2.515 178.601 176.094 -0.014 0.000 1.053 278 V CA 1.822 64.139 62.300 0.027 0.000 1.027 278 V CB -0.591 31.252 31.823 0.033 0.000 0.646 278 V HN 0.416 nan 8.190 nan 0.000 0.447 279 E N -0.265 119.939 120.200 0.005 0.000 2.106 279 E HA -0.123 4.226 4.350 -0.003 0.000 0.192 279 E C 2.163 178.754 176.600 -0.014 0.000 0.984 279 E CA 1.183 57.578 56.400 -0.009 0.000 0.806 279 E CB -0.243 29.459 29.700 0.003 0.000 0.750 279 E HN 0.580 nan 8.360 nan 0.000 0.458 280 I N 1.202 121.766 120.570 -0.008 0.000 2.179 280 I HA -0.265 3.903 4.170 -0.003 0.000 0.242 280 I C 2.518 178.626 176.117 -0.015 0.000 1.088 280 I CA 1.082 62.376 61.300 -0.011 0.000 1.357 280 I CB -0.361 37.632 38.000 -0.012 0.000 1.051 280 I HN -0.001 nan 8.210 nan 0.000 0.409 281 A N 0.798 123.608 122.820 -0.017 0.000 1.865 281 A HA -0.242 4.076 4.320 -0.003 0.000 0.217 281 A C 2.146 179.700 177.584 -0.050 0.000 1.191 281 A CA 1.852 53.870 52.037 -0.032 0.000 0.623 281 A CB -0.737 18.240 19.000 -0.037 0.000 0.826 281 A HN 0.488 nan 8.150 nan 0.000 0.444 282 E N 0.136 120.302 120.200 -0.057 0.000 2.409 282 E HA -0.049 4.299 4.350 -0.003 0.000 0.198 282 E C 1.402 177.977 176.600 -0.043 0.000 1.024 282 E CA 0.939 57.302 56.400 -0.061 0.000 0.861 282 E CB -0.105 29.554 29.700 -0.069 0.000 0.788 282 E HN 0.514 nan 8.360 nan 0.000 0.521 283 S N 0.025 115.706 115.700 -0.032 0.000 2.556 283 S HA 0.018 4.486 4.470 -0.003 0.000 0.216 283 S C 1.209 175.798 174.600 -0.019 0.000 0.970 283 S CA 0.246 58.432 58.200 -0.022 0.000 0.912 283 S CB 0.519 63.710 63.200 -0.015 0.000 0.790 283 S HN 0.239 nan 8.310 nan 0.000 0.504 284 S N -0.476 115.210 115.700 -0.023 0.000 3.009 284 S HA 0.480 4.948 4.470 -0.003 0.000 0.254 284 S C 1.043 175.628 174.600 -0.024 0.000 1.004 284 S CA 0.215 58.404 58.200 -0.017 0.000 1.119 284 S CB 0.260 63.454 63.200 -0.009 0.000 1.075 284 S HN 0.573 nan 8.310 nan 0.000 0.618 285 G N 1.197 109.975 108.800 -0.037 0.000 2.155 285 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.257 285 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.257 285 G C -0.170 174.689 174.900 -0.069 0.000 0.983 285 G CA 0.407 45.478 45.100 -0.047 0.000 0.676 285 G HN 0.724 nan 8.290 nan 0.000 0.528 286 L N 0.590 121.769 121.223 -0.074 0.000 2.326 286 L HA 0.674 5.012 4.340 -0.003 0.000 0.278 286 L C 0.479 177.236 176.870 -0.187 0.000 1.092 286 L CA -0.741 54.038 54.840 -0.100 0.000 0.810 286 L CB 0.761 42.791 42.059 -0.049 0.000 1.153 286 L HN 0.007 nan 8.230 nan 0.000 0.439 287 K N 4.720 124.897 120.400 -0.372 0.000 2.090 287 K HA 0.611 4.929 4.320 -0.003 0.000 0.249 287 K C -0.964 175.393 176.600 -0.405 0.000 0.995 287 K CA -0.467 55.453 56.287 -0.612 0.000 0.914 287 K CB 1.369 33.018 32.500 -1.418 0.000 1.057 287 K HN 0.577 nan 8.250 nan 0.000 0.462 288 L N 1.755 122.908 121.223 -0.117 0.000 2.371 288 L HA 0.582 4.921 4.340 -0.003 0.000 0.262 288 L C -0.251 176.974 176.870 0.591 0.000 1.006 288 L CA -0.973 54.035 54.840 0.280 0.000 0.818 288 L CB 1.964 44.116 42.059 0.155 0.000 1.354 288 L HN 0.632 nan 8.230 nan 0.000 0.415 289 M N 1.630 121.603 119.600 0.622 0.000 2.575 289 M HA 0.682 5.161 4.480 -0.003 0.000 0.284 289 M C -1.749 174.602 176.300 0.086 0.000 1.253 289 M CA -0.651 54.885 55.300 0.393 0.000 0.861 289 M CB 3.027 35.790 32.600 0.271 0.000 1.733 289 M HN 0.544 nan 8.290 nan 0.000 0.462 290 I N 1.257 121.619 120.570 -0.346 0.000 2.545 290 I HA 0.868 5.036 4.170 -0.003 0.000 0.292 290 I C -0.606 175.361 176.117 -0.250 0.000 1.040 290 I CA -0.277 60.677 61.300 -0.577 0.000 1.068 290 I CB 2.014 39.234 38.000 -1.300 0.000 1.251 290 I HN 0.990 nan 8.210 nan 0.000 0.424 291 G N 5.065 113.758 108.800 -0.179 0.000 3.209 291 G HA2 0.753 4.712 3.960 -0.003 0.000 0.236 291 G HA3 0.753 4.712 3.960 -0.003 0.000 0.236 291 G C -1.173 173.666 174.900 -0.102 0.000 1.329 291 G CA -0.311 44.729 45.100 -0.100 0.000 1.015 291 G HN 0.941 nan 8.290 nan 0.000 0.571 292 C N -2.676 116.587 119.300 -0.063 0.000 3.320 292 C HA 0.796 5.254 4.460 -0.003 0.000 0.335 292 C C 0.517 175.492 174.990 -0.024 0.000 1.430 292 C CA -0.769 58.216 59.018 -0.055 0.000 1.271 292 C CB 0.845 28.557 27.740 -0.046 0.000 1.609 292 C HN 0.636 nan 8.230 nan 0.000 0.457 293 M N 1.206 120.798 119.600 -0.013 0.000 2.368 293 M HA 0.389 4.867 4.480 -0.003 0.000 0.146 293 M C 1.374 177.703 176.300 0.048 0.000 1.502 293 M CA 1.350 56.660 55.300 0.017 0.000 1.424 293 M CB -1.026 31.584 32.600 0.016 0.000 0.768 293 M HN 1.099 nan 8.290 nan 0.000 0.541 294 G N 0.769 109.596 108.800 0.045 0.000 4.432 294 G HA2 0.379 4.338 3.960 -0.003 0.000 0.294 294 G HA3 0.379 4.338 3.960 -0.003 0.000 0.294 294 G C -0.650 174.228 174.900 -0.037 0.000 1.141 294 G CA -0.231 44.899 45.100 0.049 0.000 0.895 294 G HN 0.328 nan 8.290 nan 0.000 0.548 295 E N 1.136 121.305 120.200 -0.052 0.000 2.415 295 E HA 0.336 4.684 4.350 -0.003 0.000 0.262 295 E C 1.153 177.641 176.600 -0.187 0.000 1.038 295 E CA 0.143 56.476 56.400 -0.112 0.000 0.921 295 E CB 0.962 30.595 29.700 -0.111 0.000 0.950 295 E HN 0.401 nan 8.360 nan 0.000 0.438 296 S N 0.931 116.421 115.700 -0.351 0.000 2.552 296 S HA 0.103 4.572 4.470 -0.003 0.000 0.271 296 S C 1.353 175.808 174.600 -0.241 0.000 1.168 296 S CA -0.047 57.840 58.200 -0.523 0.000 1.026 296 S CB 0.622 63.081 63.200 -1.235 0.000 1.120 296 S HN 0.552 nan 8.310 nan 0.000 0.514 297 S N 0.250 115.825 115.700 -0.208 0.000 2.368 297 S HA -0.118 4.350 4.470 -0.003 0.000 0.225 297 S C 1.899 176.358 174.600 -0.235 0.000 1.030 297 S CA 1.067 59.163 58.200 -0.173 0.000 0.999 297 S CB -1.097 61.894 63.200 -0.349 0.000 0.844 297 S HN 0.617 nan 8.310 nan 0.000 0.459 298 L N 1.891 122.967 121.223 -0.244 0.000 2.046 298 L HA 0.077 4.416 4.340 -0.003 0.000 0.208 298 L C 2.582 179.367 176.870 -0.140 0.000 1.077 298 L CA 1.710 56.448 54.840 -0.170 0.000 0.747 298 L CB -0.982 41.002 42.059 -0.125 0.000 0.896 298 L HN 0.466 nan 8.230 nan 0.000 0.432 299 G N -0.490 108.214 108.800 -0.161 0.000 2.402 299 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.216 299 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.216 299 G C 1.463 176.229 174.900 -0.222 0.000 1.162 299 G CA 0.787 45.783 45.100 -0.174 0.000 0.777 299 G HN 0.343 nan 8.290 nan 0.000 0.539 300 I N 1.419 121.868 120.570 -0.203 0.000 2.614 300 I HA -0.077 4.091 4.170 -0.003 0.000 0.258 300 I C 2.247 178.185 176.117 -0.299 0.000 1.189 300 I CA 0.729 61.874 61.300 -0.257 0.000 1.462 300 I CB -0.308 37.477 38.000 -0.357 0.000 1.092 300 I HN 0.207 nan 8.210 nan 0.000 0.442 301 N N 0.397 119.013 118.700 -0.141 0.000 2.137 301 N HA -0.268 4.470 4.740 -0.003 0.000 0.190 301 N C 1.810 177.181 175.510 -0.232 0.000 1.017 301 N CA 1.727 54.770 53.050 -0.011 0.000 0.859 301 N CB -0.082 38.516 38.487 0.184 0.000 1.002 301 N HN 0.473 nan 8.380 nan 0.000 0.428 302 Q N -0.666 118.767 119.800 -0.611 0.000 2.077 302 Q HA -0.101 4.238 4.340 -0.003 0.000 0.206 302 Q C 1.990 177.752 176.000 -0.396 0.000 0.989 302 Q CA 1.857 56.950 55.803 -1.183 0.000 0.853 302 Q CB -0.157 27.949 28.738 -1.052 0.000 0.907 302 Q HN 0.343 nan 8.270 nan 0.000 0.418 303 S N 0.019 115.553 115.700 -0.276 0.000 2.414 303 S HA -0.055 4.413 4.470 -0.003 0.000 0.227 303 S C 2.112 176.668 174.600 -0.073 0.000 1.022 303 S CA 0.611 58.731 58.200 -0.133 0.000 0.958 303 S CB 0.015 63.096 63.200 -0.198 0.000 0.797 303 S HN 0.127 nan 8.310 nan 0.000 0.493 304 V N 1.915 121.680 119.914 -0.248 0.000 2.261 304 V HA -0.200 3.918 4.120 -0.003 0.000 0.246 304 V C 2.260 178.246 176.094 -0.180 0.000 1.047 304 V CA 1.667 63.748 62.300 -0.365 0.000 1.015 304 V CB -0.730 30.570 31.823 -0.871 0.000 0.642 304 V HN 0.562 nan 8.190 nan 0.000 0.446 305 H N -1.583 117.473 119.070 -0.023 0.000 2.353 305 H HA -0.180 4.374 4.556 -0.003 0.000 0.300 305 H C 2.217 177.631 175.328 0.144 0.000 1.090 305 H CA 2.226 58.330 56.048 0.092 0.000 1.327 305 H CB -0.245 29.683 29.762 0.277 0.000 1.383 305 H HN 0.470 nan 8.280 nan 0.000 0.508 306 F N 1.216 121.296 119.950 0.216 0.000 2.102 306 F HA -0.180 4.345 4.527 -0.003 0.000 0.298 306 F C 2.666 178.613 175.800 0.245 0.000 1.105 306 F CA 1.360 59.493 58.000 0.221 0.000 1.239 306 F CB -0.218 38.903 39.000 0.203 0.000 0.991 306 F HN 0.087 nan 8.300 nan 0.000 0.474 307 A N 0.217 123.292 122.820 0.424 0.000 1.930 307 A HA -0.100 4.219 4.320 -0.003 0.000 0.217 307 A C 2.247 179.954 177.584 0.205 0.000 1.175 307 A CA 1.602 53.927 52.037 0.481 0.000 0.627 307 A CB -1.059 18.181 19.000 0.400 0.000 0.815 307 A HN 0.478 nan 8.150 nan 0.000 0.443 308 L N -0.876 120.364 121.223 0.028 0.000 2.027 308 L HA -0.089 4.249 4.340 -0.003 0.000 0.206 308 L C 2.875 179.700 176.870 -0.075 0.000 1.074 308 L CA 1.175 55.975 54.840 -0.066 0.000 0.745 308 L CB -0.825 41.127 42.059 -0.178 0.000 0.898 308 L HN 0.482 nan 8.230 nan 0.000 0.433 309 G N -0.450 108.295 108.800 -0.092 0.000 2.404 309 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.215 309 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.215 309 G C 1.697 176.521 174.900 -0.126 0.000 1.174 309 G CA 1.337 46.369 45.100 -0.114 0.000 0.780 309 G HN 0.447 nan 8.290 nan 0.000 0.537 310 T N -2.084 112.351 114.554 -0.199 0.000 2.942 310 T HA 0.278 4.626 4.350 -0.003 0.000 0.265 310 T C 2.077 176.684 174.700 -0.154 0.000 1.062 310 T CA 1.133 63.093 62.100 -0.233 0.000 1.139 310 T CB -0.433 68.185 68.868 -0.417 0.000 0.883 310 T HN 1.376 nan 8.240 nan 0.000 0.468 311 G N 1.321 110.079 108.800 -0.071 0.000 2.321 311 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.287 311 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.287 311 G C 0.862 175.694 174.900 -0.113 0.000 1.018 311 G CA 0.321 45.409 45.100 -0.020 0.000 0.855 311 G HN 1.165 nan 8.290 nan 0.000 0.507 312 A N -1.188 121.437 122.820 -0.324 0.000 2.178 312 A HA 0.619 4.937 4.320 -0.003 0.000 0.211 312 A C 0.648 177.841 177.584 -0.652 0.000 1.157 312 A CA 0.356 52.062 52.037 -0.552 0.000 0.780 312 A CB 0.061 18.625 19.000 -0.727 0.000 0.828 312 A HN 0.507 nan 8.150 nan 0.000 0.476 313 F N -0.164 119.795 119.950 0.015 0.000 2.404 313 F HA 0.392 4.918 4.527 -0.003 0.000 0.339 313 F C 1.254 176.927 175.800 -0.213 0.000 1.105 313 F CA -0.852 57.085 58.000 -0.105 0.000 1.087 313 F CB 0.943 39.801 39.000 -0.237 0.000 1.143 313 F HN 0.021 nan 8.300 nan 0.000 0.491 314 E N 1.928 122.117 120.200 -0.018 0.000 2.158 314 E HA 0.013 4.361 4.350 -0.003 0.000 0.191 314 E C -0.352 175.862 176.600 -0.642 0.000 0.982 314 E CA 1.024 57.263 56.400 -0.267 0.000 0.823 314 E CB 0.138 29.756 29.700 -0.136 0.000 0.766 314 E HN 0.370 nan 8.360 nan 0.000 0.468 315 F N -0.713 119.219 119.950 -0.031 0.000 2.599 315 F HA 0.341 4.866 4.527 -0.003 0.000 0.311 315 F C -0.473 175.126 175.800 -0.335 0.000 1.076 315 F CA -0.894 57.050 58.000 -0.095 0.000 0.937 315 F CB 1.490 40.482 39.000 -0.014 0.000 1.282 315 F HN -0.193 nan 8.300 nan 0.000 0.460 316 H N -0.174 119.050 119.070 0.258 0.000 2.658 316 H HA 0.366 4.921 4.556 -0.003 0.000 0.337 316 H C -1.364 174.012 175.328 0.080 0.000 1.009 316 H CA -0.863 55.243 56.048 0.097 0.000 1.231 316 H CB 1.697 31.494 29.762 0.059 0.000 1.508 316 H HN 0.390 nan 8.280 nan 0.000 0.517 317 D N 4.022 124.482 120.400 0.101 0.000 2.551 317 D HA 0.188 4.826 4.640 -0.003 0.000 0.294 317 D C -0.872 175.449 176.300 0.035 0.000 1.201 317 D CA -0.336 53.698 54.000 0.056 0.000 0.941 317 D CB 0.023 40.828 40.800 0.007 0.000 0.995 317 D HN 0.483 nan 8.370 nan 0.000 0.502 318 L N 2.554 123.821 121.223 0.073 0.000 2.709 318 L HA 0.370 4.708 4.340 -0.003 0.000 0.236 318 L C 0.198 177.179 176.870 0.185 0.000 1.266 318 L CA -0.404 54.475 54.840 0.065 0.000 0.987 318 L CB 0.808 42.862 42.059 -0.008 0.000 1.306 318 L HN 0.153 nan 8.230 nan 0.000 0.467 319 D N -1.725 118.757 120.400 0.135 0.000 2.431 319 D HA -0.049 4.589 4.640 -0.003 0.000 0.213 319 D C 1.499 177.854 176.300 0.091 0.000 1.130 319 D CA 0.475 54.536 54.000 0.102 0.000 0.834 319 D CB 0.342 41.113 40.800 -0.048 0.000 0.985 319 D HN 0.305 nan 8.370 nan 0.000 0.504 320 S N 1.375 117.172 115.700 0.162 0.000 2.359 320 S HA -0.307 4.161 4.470 -0.003 0.000 0.224 320 S C 2.036 176.693 174.600 0.095 0.000 1.035 320 S CA 1.439 59.711 58.200 0.120 0.000 1.018 320 S CB -1.283 61.967 63.200 0.083 0.000 0.876 320 S HN 0.551 nan 8.310 nan 0.000 0.448 321 H N 2.239 121.303 119.070 -0.011 0.000 2.489 321 H HA 0.107 4.661 4.556 -0.003 0.000 0.295 321 H C 1.841 177.189 175.328 0.034 0.000 1.082 321 H CA 1.262 57.300 56.048 -0.017 0.000 1.295 321 H CB -0.818 28.980 29.762 0.060 0.000 1.380 321 H HN 0.463 nan 8.280 nan 0.000 0.548 322 L N -0.138 120.824 121.223 -0.435 0.000 2.341 322 L HA 0.015 4.353 4.340 -0.003 0.000 0.214 322 L C 2.134 178.951 176.870 -0.088 0.000 1.115 322 L CA 0.205 54.867 54.840 -0.297 0.000 0.820 322 L CB -0.214 41.676 42.059 -0.282 0.000 0.944 322 L HN 0.123 nan 8.230 nan 0.000 0.452 323 M N 0.449 120.034 119.600 -0.025 0.000 2.492 323 M HA 0.112 4.591 4.480 -0.003 0.000 0.262 323 M C 0.672 177.031 176.300 0.098 0.000 1.090 323 M CA 0.870 56.224 55.300 0.090 0.000 1.110 323 M CB -0.768 31.975 32.600 0.238 0.000 1.407 323 M HN 0.145 nan 8.290 nan 0.000 0.470 324 L N -1.305 119.898 121.223 -0.034 0.000 2.391 324 L HA 0.631 4.969 4.340 -0.003 0.000 0.266 324 L C -0.371 176.496 176.870 -0.005 0.000 1.035 324 L CA -1.004 53.790 54.840 -0.076 0.000 0.877 324 L CB 0.300 42.209 42.059 -0.249 0.000 1.504 324 L HN -0.197 nan 8.230 nan 0.000 0.503 325 K N -0.255 120.162 120.400 0.029 0.000 2.292 325 K HA 0.635 4.953 4.320 -0.003 0.000 0.257 325 K C -1.203 175.462 176.600 0.108 0.000 0.940 325 K CA -0.430 55.893 56.287 0.059 0.000 0.811 325 K CB 1.793 34.325 32.500 0.054 0.000 1.120 325 K HN 0.591 nan 8.250 nan 0.000 0.428 326 E N 1.747 122.007 120.200 0.100 0.000 2.292 326 E HA 0.093 4.441 4.350 -0.003 0.000 0.272 326 E C -0.210 176.445 176.600 0.091 0.000 0.881 326 E CA -0.399 56.078 56.400 0.128 0.000 0.754 326 E CB 2.235 32.011 29.700 0.127 0.000 1.201 326 E HN 0.513 nan 8.360 nan 0.000 0.425 327 E N 0.564 120.811 120.200 0.078 0.000 2.017 327 E HA -0.096 4.252 4.350 -0.003 0.000 0.193 327 E C 0.578 177.213 176.600 0.059 0.000 0.997 327 E CA 0.990 57.422 56.400 0.053 0.000 0.804 327 E CB 0.335 30.056 29.700 0.035 0.000 0.757 327 E HN 0.130 nan 8.360 nan 0.000 0.448 328 V N 0.634 120.586 119.914 0.063 0.000 2.540 328 V HA 0.261 4.379 4.120 -0.003 0.000 0.302 328 V C -1.070 175.081 176.094 0.095 0.000 1.035 328 V CA -0.989 61.354 62.300 0.072 0.000 0.873 328 V CB 1.126 32.971 31.823 0.037 0.000 0.992 328 V HN 0.126 nan 8.190 nan 0.000 0.428 329 F N 6.959 126.886 119.950 -0.038 0.000 2.608 329 F HA 0.344 4.869 4.527 -0.003 0.000 0.380 329 F C 1.160 176.910 175.800 -0.084 0.000 1.083 329 F CA 0.451 58.410 58.000 -0.068 0.000 1.266 329 F CB 0.533 39.471 39.000 -0.103 0.000 1.076 329 F HN 0.599 nan 8.300 nan 0.000 0.574 330 R N 3.880 123.979 120.500 -0.668 0.000 2.629 330 R HA 0.269 4.607 4.340 -0.003 0.000 0.386 330 R C 0.381 176.278 176.300 -0.671 0.000 1.071 330 R CA -0.132 55.658 56.100 -0.516 0.000 1.104 330 R CB 0.584 30.713 30.300 -0.286 0.000 1.370 330 R HN 0.736 nan 8.270 nan 0.000 0.574 331 G N 0.731 108.705 108.800 -1.376 0.000 2.389 331 G HA2 0.205 4.163 3.960 -0.003 0.000 0.317 331 G HA3 0.205 4.163 3.960 -0.003 0.000 0.317 331 G C -0.203 174.439 174.900 -0.429 0.000 1.137 331 G CA -0.605 43.977 45.100 -0.863 0.000 0.870 331 G HN 0.081 nan 8.290 nan 0.000 0.496 332 K N 1.300 121.749 120.400 0.081 0.000 3.141 332 K HA 0.295 4.613 4.320 -0.003 0.000 0.248 332 K C -0.867 175.990 176.600 0.428 0.000 1.282 332 K CA -0.106 56.324 56.287 0.238 0.000 1.251 332 K CB -0.264 32.420 32.500 0.306 0.000 1.533 332 K HN 0.489 nan 8.250 nan 0.000 0.409 333 F N -2.549 117.541 119.950 0.234 0.000 2.779 333 F HA 0.530 5.056 4.527 -0.003 0.000 0.316 333 F C -1.245 174.689 175.800 0.223 0.000 1.164 333 F CA -1.602 56.491 58.000 0.155 0.000 0.924 333 F CB 0.864 39.881 39.000 0.028 0.000 1.348 333 F HN -0.240 nan 8.300 nan 0.000 0.467 334 I N 2.007 122.740 120.570 0.272 0.000 2.354 334 I HA 0.351 4.519 4.170 -0.003 0.000 0.292 334 I C -0.924 175.279 176.117 0.144 0.000 0.989 334 I CA -0.708 60.633 61.300 0.067 0.000 1.188 334 I CB 1.721 39.752 38.000 0.051 0.000 1.342 334 I HN 0.562 nan 8.210 nan 0.000 0.457 335 Q N 5.159 124.897 119.800 -0.103 0.000 2.398 335 Q HA 0.234 4.573 4.340 -0.003 0.000 0.251 335 Q C -1.175 174.783 176.000 -0.070 0.000 0.999 335 Q CA -0.252 55.553 55.803 0.003 0.000 0.874 335 Q CB 0.902 29.569 28.738 -0.119 0.000 1.215 335 Q HN 0.479 nan 8.270 nan 0.000 0.470 336 D N 3.815 124.202 120.400 -0.021 0.000 2.432 336 D HA 0.516 5.154 4.640 -0.003 0.000 0.265 336 D C 0.551 176.799 176.300 -0.087 0.000 1.160 336 D CA 0.733 54.696 54.000 -0.062 0.000 0.911 336 D CB 0.044 40.815 40.800 -0.048 0.000 1.052 336 D HN 0.706 nan 8.370 nan 0.000 0.508 337 G N 4.537 113.265 108.800 -0.120 0.000 2.556 337 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.283 337 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.283 337 G C -1.381 173.366 174.900 -0.255 0.000 1.177 337 G CA 0.029 44.995 45.100 -0.223 0.000 0.978 337 G HN 0.479 nan 8.290 nan 0.000 0.554 338 P HA 0.117 nan 4.420 nan 0.000 0.245 338 P C 0.605 177.899 177.300 -0.010 0.000 1.212 338 P CA 0.644 63.575 63.100 -0.281 0.000 0.774 338 P CB 0.155 31.573 31.700 -0.471 0.000 0.999 339 R N -0.209 120.267 120.500 -0.040 0.000 2.668 339 R HA 0.708 5.046 4.340 -0.003 0.000 0.279 339 R C -0.049 176.268 176.300 0.027 0.000 0.976 339 R CA -0.771 55.323 56.100 -0.010 0.000 0.978 339 R CB 1.309 31.588 30.300 -0.034 0.000 1.133 339 R HN -0.032 nan 8.270 nan 0.000 0.484 340 M N 1.319 120.920 119.600 0.001 0.000 2.393 340 M HA 0.496 4.974 4.480 -0.003 0.000 0.299 340 M C -0.672 175.626 176.300 -0.005 0.000 1.103 340 M CA -0.258 55.066 55.300 0.040 0.000 0.910 340 M CB 2.691 35.240 32.600 -0.085 0.000 1.659 340 M HN 0.381 nan 8.290 nan 0.000 0.445 341 R N 0.513 121.054 120.500 0.069 0.000 2.781 341 R HA 0.860 5.199 4.340 -0.003 0.000 0.269 341 R C -1.744 174.603 176.300 0.078 0.000 1.025 341 R CA -1.046 55.071 56.100 0.028 0.000 0.914 341 R CB 2.488 32.806 30.300 0.030 0.000 1.236 341 R HN 0.479 nan 8.270 nan 0.000 0.465 342 V N 0.816 120.752 119.914 0.037 0.000 2.919 342 V HA 0.528 4.646 4.120 -0.003 0.000 0.316 342 V C -0.634 175.527 176.094 0.112 0.000 1.077 342 V CA -0.511 61.835 62.300 0.076 0.000 0.977 342 V CB 2.041 33.854 31.823 -0.016 0.000 1.039 342 V HN 0.680 nan 8.190 nan 0.000 0.441 343 K N 0.000 120.483 120.400 0.138 0.000 2.780 343 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 343 K CA 0.000 56.361 56.287 0.123 0.000 0.838 343 K CB 0.000 32.557 32.500 0.094 0.000 1.064 343 K HN 0.000 nan 8.250 nan 0.000 0.543