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 1n80_1_D DATA FIRST_RESID 7 DATA SEQUENCE IYRAIVTSKF RTEKMLNFYN SIGSGPDKNT IFITFGRSEP WSSNENEVGF DATA SEQUENCE APPYPTDSVL GVTDMWTHMM GTVKVLPSML DAVIPRRDWG DTRYPDPYTF DATA SEQUENCE RINDIVVCNS APYNATESGA GWLVYRCLDV PDTGMcSIAS LTDKDEcLKL DATA SEQUENCE GGKWTPSARS MTPPEGRGDA EGTIEPGDGY VWEYLFEIPP DVSINRCTNE DATA SEQUENCE YIVVPWPEEL KEDPTRWGYE DNLTWQQDDF GLIYRVKANT IRFKAYLDSV DATA SEQUENCE YFPEAALPGN KGFRQISIIT NPLEAKAHPN DPNVKAEKDY YDPEDLMRHS DATA SEQUENCE GEMIYMENRP PIIMAMDQTE EINILFTF 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.380 176.117 0.438 0.000 1.063 7 I CA 0.000 61.418 61.300 0.197 0.000 1.566 7 I CB 0.000 38.021 38.000 0.035 0.000 1.214 8 Y N 2.331 122.637 120.300 0.009 0.000 2.457 8 Y HA 0.747 5.298 4.550 0.003 0.000 0.333 8 Y C 0.099 176.006 175.900 0.012 0.000 1.119 8 Y CA -1.218 56.887 58.100 0.010 0.000 1.143 8 Y CB 1.513 39.980 38.460 0.010 0.000 1.230 8 Y HN -0.132 nan 8.280 nan 0.000 0.469 9 R N 2.094 122.675 120.500 0.135 0.000 2.407 9 R HA 0.549 4.891 4.340 0.003 0.000 0.298 9 R C -1.076 175.260 176.300 0.061 0.000 1.166 9 R CA -0.609 55.539 56.100 0.080 0.000 1.006 9 R CB 1.184 31.509 30.300 0.042 0.000 1.145 9 R HN 0.740 nan 8.270 nan 0.000 0.538 10 A N 3.640 126.509 122.820 0.082 0.000 2.330 10 A HA 0.844 5.166 4.320 0.003 0.000 0.329 10 A C -0.615 177.008 177.584 0.064 0.000 1.135 10 A CA -0.528 51.551 52.037 0.069 0.000 0.817 10 A CB 1.285 20.341 19.000 0.093 0.000 1.269 10 A HN 0.453 nan 8.150 nan 0.000 0.469 11 I N 1.171 121.777 120.570 0.059 0.000 2.752 11 I HA 0.322 4.493 4.170 0.003 0.000 0.295 11 I C -0.546 175.624 176.117 0.089 0.000 1.219 11 I CA -0.457 60.885 61.300 0.072 0.000 1.030 11 I CB 1.993 40.028 38.000 0.058 0.000 1.259 11 I HN 0.596 nan 8.210 nan 0.000 0.423 12 V N 2.592 122.589 119.914 0.137 0.000 2.439 12 V HA 0.723 4.844 4.120 0.003 0.000 0.282 12 V C 0.463 176.673 176.094 0.193 0.000 1.039 12 V CA -0.362 62.072 62.300 0.223 0.000 0.913 12 V CB 0.850 32.910 31.823 0.396 0.000 0.983 12 V HN 0.906 nan 8.190 nan 0.000 0.460 13 T N 1.430 116.094 114.554 0.183 0.000 2.824 13 T HA 0.305 4.656 4.350 0.003 0.000 0.277 13 T C 1.425 176.243 174.700 0.196 0.000 0.975 13 T CA 0.165 62.357 62.100 0.154 0.000 0.966 13 T CB 1.189 70.125 68.868 0.114 0.000 1.054 13 T HN 1.283 nan 8.240 nan 0.000 0.533 14 S N 0.110 115.901 115.700 0.152 0.000 2.447 14 S HA -0.072 4.400 4.470 0.003 0.000 0.233 14 S C 1.699 176.409 174.600 0.183 0.000 1.006 14 S CA 0.098 58.384 58.200 0.145 0.000 0.957 14 S CB -0.470 62.795 63.200 0.108 0.000 0.773 14 S HN 0.631 nan 8.310 nan 0.000 0.507 15 K N 1.098 121.632 120.400 0.223 0.000 2.147 15 K HA 0.045 4.367 4.320 0.003 0.000 0.205 15 K C 1.617 178.455 176.600 0.396 0.000 1.049 15 K CA 0.915 57.397 56.287 0.324 0.000 0.936 15 K CB -0.753 31.918 32.500 0.285 0.000 0.722 15 K HN 0.627 nan 8.250 nan 0.000 0.446 16 F N 1.922 121.960 119.950 0.147 0.000 2.216 16 F HA -0.189 4.340 4.527 0.003 0.000 0.300 16 F C 2.192 178.061 175.800 0.115 0.000 1.085 16 F CA 0.660 58.739 58.000 0.132 0.000 1.326 16 F CB 0.227 39.288 39.000 0.103 0.000 1.027 16 F HN 0.030 nan 8.300 nan 0.000 0.497 17 R N -0.564 120.039 120.500 0.173 0.000 2.075 17 R HA -0.109 4.232 4.340 0.003 0.000 0.232 17 R C 1.974 178.286 176.300 0.020 0.000 1.126 17 R CA 1.806 57.937 56.100 0.052 0.000 0.963 17 R CB -0.865 29.475 30.300 0.067 0.000 0.858 17 R HN 0.184 nan 8.270 nan 0.000 0.435 18 T N 0.865 115.410 114.554 -0.015 0.000 2.821 18 T HA -0.157 4.195 4.350 0.003 0.000 0.267 18 T C 1.657 176.225 174.700 -0.220 0.000 1.046 18 T CA 1.468 63.428 62.100 -0.234 0.000 1.139 18 T CB -0.082 68.477 68.868 -0.515 0.000 0.871 18 T HN 0.325 nan 8.240 nan 0.000 0.454 19 E N 1.205 121.437 120.200 0.054 0.000 2.051 19 E HA -0.124 4.228 4.350 0.003 0.000 0.192 19 E C 2.128 178.802 176.600 0.122 0.000 0.991 19 E CA 1.230 57.759 56.400 0.214 0.000 0.799 19 E CB 0.007 29.979 29.700 0.453 0.000 0.748 19 E HN 0.376 nan 8.360 nan 0.000 0.449 20 K N -0.023 120.428 120.400 0.084 0.000 2.057 20 K HA -0.175 4.147 4.320 0.003 0.000 0.207 20 K C 2.295 178.790 176.600 -0.174 0.000 1.049 20 K CA 1.648 57.982 56.287 0.078 0.000 0.931 20 K CB -0.262 32.320 32.500 0.137 0.000 0.714 20 K HN 0.302 nan 8.250 nan 0.000 0.440 21 M N 0.848 120.089 119.600 -0.597 0.000 2.086 21 M HA -0.171 4.311 4.480 0.003 0.000 0.261 21 M C 2.118 178.244 176.300 -0.289 0.000 1.067 21 M CA 1.444 56.047 55.300 -1.161 0.000 1.116 21 M CB -0.059 32.062 32.600 -0.798 0.000 1.348 21 M HN 0.132 nan 8.290 nan 0.000 0.407 22 L N 1.263 122.441 121.223 -0.076 0.000 2.141 22 L HA -0.163 4.178 4.340 0.003 0.000 0.209 22 L C 1.835 178.755 176.870 0.082 0.000 1.094 22 L CA 1.733 56.632 54.840 0.098 0.000 0.763 22 L CB -0.901 41.226 42.059 0.112 0.000 0.908 22 L HN 0.349 nan 8.230 nan 0.000 0.437 23 N N -0.808 117.941 118.700 0.082 0.000 2.120 23 N HA -0.236 4.506 4.740 0.003 0.000 0.188 23 N C 1.764 177.324 175.510 0.084 0.000 1.024 23 N CA 1.679 54.787 53.050 0.097 0.000 0.852 23 N CB -0.539 38.035 38.487 0.145 0.000 1.003 23 N HN 0.435 nan 8.380 nan 0.000 0.424 24 F N 0.545 120.497 119.950 0.005 0.000 2.075 24 F HA -0.229 4.300 4.527 0.003 0.000 0.297 24 F C 2.425 178.228 175.800 0.005 0.000 1.113 24 F CA 1.264 59.310 58.000 0.076 0.000 1.218 24 F CB -0.621 38.511 39.000 0.220 0.000 0.984 24 F HN 0.032 nan 8.300 nan 0.000 0.472 25 Y N 1.547 121.795 120.300 -0.087 0.000 2.097 25 Y HA -0.282 4.270 4.550 0.003 0.000 0.282 25 Y C 2.249 177.892 175.900 -0.429 0.000 1.152 25 Y CA 2.244 60.107 58.100 -0.394 0.000 1.136 25 Y CB -0.976 36.937 38.460 -0.912 0.000 0.975 25 Y HN 0.052 nan 8.280 nan 0.000 0.498 26 N N -0.086 118.420 118.700 -0.324 0.000 2.520 26 N HA -0.120 4.621 4.740 0.003 0.000 0.185 26 N C 1.795 177.130 175.510 -0.292 0.000 1.068 26 N CA 1.191 54.044 53.050 -0.329 0.000 0.911 26 N CB -0.420 37.992 38.487 -0.124 0.000 0.961 26 N HN 0.550 nan 8.380 nan 0.000 0.446 27 S N -0.435 115.087 115.700 -0.297 0.000 2.558 27 S HA 0.130 4.601 4.470 0.003 0.000 0.217 27 S C 0.655 175.079 174.600 -0.294 0.000 0.975 27 S CA -0.303 57.744 58.200 -0.254 0.000 0.912 27 S CB -0.153 62.908 63.200 -0.232 0.000 0.776 27 S HN 0.065 nan 8.310 nan 0.000 0.526 28 I N 2.444 122.781 120.570 -0.387 0.000 2.379 28 I HA 0.624 4.795 4.170 0.003 0.000 0.290 28 I C 1.031 176.987 176.117 -0.269 0.000 1.063 28 I CA 0.373 61.472 61.300 -0.335 0.000 1.351 28 I CB 0.870 38.636 38.000 -0.391 0.000 1.410 28 I HN 0.392 nan 8.210 nan 0.000 0.505 29 G N 3.806 112.497 108.800 -0.182 0.000 2.565 29 G HA2 0.561 4.523 3.960 0.003 0.000 0.142 29 G HA3 0.561 4.523 3.960 0.003 0.000 0.142 29 G C -1.301 173.551 174.900 -0.080 0.000 1.181 29 G CA -0.036 44.981 45.100 -0.138 0.000 1.066 29 G HN 0.605 nan 8.290 nan 0.000 0.530 30 S N -1.206 114.459 115.700 -0.058 0.000 2.595 30 S HA 0.874 5.346 4.470 0.003 0.000 0.281 30 S C 0.105 174.693 174.600 -0.020 0.000 1.117 30 S CA 0.398 58.584 58.200 -0.024 0.000 0.873 30 S CB 1.624 64.816 63.200 -0.013 0.000 1.108 30 S HN 2.736 nan 8.310 nan 0.000 0.477 31 G N 1.485 110.283 108.800 -0.004 0.000 2.705 31 G HA2 -0.011 3.950 3.960 0.003 0.000 0.686 31 G HA3 -0.011 3.950 3.960 0.003 0.000 0.686 31 G C -2.523 172.375 174.900 -0.004 0.000 1.285 31 G CA -0.531 44.567 45.100 -0.003 0.000 0.800 31 G HN 0.581 nan 8.290 nan 0.000 0.611 32 P HA -0.004 nan 4.420 nan 0.000 0.226 32 P C 1.064 178.361 177.300 -0.006 0.000 1.146 32 P CA 1.684 64.784 63.100 0.000 0.000 0.773 32 P CB 0.015 31.717 31.700 0.003 0.000 0.772 33 D N -2.011 118.382 120.400 -0.012 0.000 2.319 33 D HA 0.045 4.687 4.640 0.003 0.000 0.230 33 D C 0.530 176.809 176.300 -0.034 0.000 1.094 33 D CA 0.258 54.247 54.000 -0.019 0.000 0.856 33 D CB -0.028 40.761 40.800 -0.019 0.000 0.915 33 D HN 0.152 nan 8.370 nan 0.000 0.517 34 K N -1.116 119.261 120.400 -0.038 0.000 2.308 34 K HA 0.406 4.727 4.320 0.003 0.000 0.268 34 K C -1.016 175.549 176.600 -0.059 0.000 0.992 34 K CA -0.917 55.331 56.287 -0.065 0.000 0.836 34 K CB 1.014 33.465 32.500 -0.081 0.000 1.507 34 K HN -0.177 nan 8.250 nan 0.000 0.394 35 N N 0.520 119.165 118.700 -0.091 0.000 2.357 35 N HA 0.438 5.180 4.740 0.003 0.000 0.284 35 N C -1.416 174.054 175.510 -0.067 0.000 1.236 35 N CA -0.496 52.511 53.050 -0.071 0.000 0.774 35 N CB 2.163 40.578 38.487 -0.119 0.000 1.534 35 N HN 0.653 nan 8.380 nan 0.000 0.478 36 T N -1.827 112.731 114.554 0.006 0.000 2.893 36 T HA 0.756 5.108 4.350 0.003 0.000 0.291 36 T C -0.568 174.174 174.700 0.070 0.000 1.028 36 T CA -0.714 61.400 62.100 0.023 0.000 0.995 36 T CB 0.981 69.959 68.868 0.184 0.000 1.051 36 T HN 0.247 nan 8.240 nan 0.000 0.470 37 I N 1.557 122.103 120.570 -0.040 0.000 2.689 37 I HA 0.637 4.809 4.170 0.003 0.000 0.299 37 I C -1.168 174.889 176.117 -0.100 0.000 1.059 37 I CA -1.109 60.243 61.300 0.087 0.000 1.055 37 I CB 1.823 39.923 38.000 0.166 0.000 1.243 37 I HN 0.703 nan 8.210 nan 0.000 0.425 38 F N 4.456 124.466 119.950 0.100 0.000 2.578 38 F HA 0.496 5.023 4.527 0.001 0.000 0.311 38 F C -0.243 175.578 175.800 0.035 0.000 1.094 38 F CA -0.720 57.313 58.000 0.056 0.000 0.923 38 F CB 2.293 41.296 39.000 0.006 0.000 1.230 38 F HN 0.182 nan 8.300 nan 0.000 0.450 39 I N 3.216 123.892 120.570 0.176 0.000 2.354 39 I HA 0.428 4.600 4.170 0.003 0.000 0.292 39 I C -0.437 175.728 176.117 0.080 0.000 0.989 39 I CA -0.115 61.233 61.300 0.080 0.000 1.188 39 I CB 1.072 39.087 38.000 0.025 0.000 1.342 39 I HN 0.721 nan 8.210 nan 0.000 0.457 40 T N 5.268 119.825 114.554 0.005 0.000 2.940 40 T HA 0.775 5.126 4.350 0.003 0.000 0.288 40 T C -0.641 174.042 174.700 -0.028 0.000 1.033 40 T CA -0.603 61.447 62.100 -0.082 0.000 1.033 40 T CB 1.819 70.514 68.868 -0.287 0.000 1.079 40 T HN 0.448 nan 8.240 nan 0.000 0.496 41 F N -1.088 118.677 119.950 -0.308 0.000 2.601 41 F HA 0.917 5.445 4.527 0.002 0.000 0.309 41 F C -0.154 175.457 175.800 -0.316 0.000 1.089 41 F CA -0.659 57.099 58.000 -0.404 0.000 0.940 41 F CB 1.537 40.071 39.000 -0.778 0.000 1.273 41 F HN 1.075 nan 8.300 nan 0.000 0.450 42 G N 1.334 110.030 108.800 -0.174 0.000 2.428 42 G HA2 0.499 4.461 3.960 0.003 0.000 0.305 42 G HA3 0.499 4.461 3.960 0.003 0.000 0.305 42 G C -1.131 173.787 174.900 0.030 0.000 1.260 42 G CA -0.692 44.311 45.100 -0.162 0.000 0.853 42 G HN 1.166 nan 8.290 nan 0.000 0.480 43 R N -1.064 119.432 120.500 -0.007 0.000 2.168 43 R HA -0.167 4.174 4.340 0.003 0.000 0.364 43 R C 1.146 177.400 176.300 -0.077 0.000 1.103 43 R CA 0.972 57.029 56.100 -0.072 0.000 0.832 43 R CB -1.359 28.756 30.300 -0.309 0.000 2.561 43 R HN 1.409 nan 8.270 nan 0.000 0.484 44 S N 1.348 117.032 115.700 -0.026 0.000 2.446 44 S HA -0.036 4.436 4.470 0.003 0.000 0.225 44 S C 0.272 174.819 174.600 -0.088 0.000 1.016 44 S CA 0.456 58.643 58.200 -0.021 0.000 0.943 44 S CB 0.224 63.434 63.200 0.017 0.000 0.786 44 S HN 0.593 nan 8.310 nan 0.000 0.508 45 E N 3.739 123.875 120.200 -0.106 0.000 2.220 45 E HA 0.339 4.691 4.350 0.003 0.000 0.272 45 E C -2.552 173.880 176.600 -0.280 0.000 1.099 45 E CA -1.912 54.408 56.400 -0.132 0.000 0.907 45 E CB -0.064 29.605 29.700 -0.052 0.000 1.022 45 E HN 0.319 nan 8.360 nan 0.000 0.428 46 P HA -0.164 nan 4.420 nan 0.000 0.266 46 P C 0.025 177.192 177.300 -0.222 0.000 1.186 46 P CA 0.309 63.263 63.100 -0.243 0.000 0.767 46 P CB 0.448 32.073 31.700 -0.125 0.000 0.820 47 W N 1.499 122.762 121.300 -0.062 0.000 2.378 47 W HA -0.091 4.571 4.660 0.003 0.000 0.313 47 W C 0.789 177.309 176.519 0.001 0.000 1.197 47 W CA 1.189 58.534 57.345 0.001 0.000 1.304 47 W CB -0.278 29.242 29.460 0.100 0.000 1.148 47 W HN 0.358 nan 8.180 nan 0.000 0.494 48 S N -2.280 113.516 115.700 0.161 0.000 2.636 48 S HA 0.169 4.640 4.470 0.003 0.000 0.268 48 S C 0.496 175.063 174.600 -0.055 0.000 1.159 48 S CA -0.228 58.017 58.200 0.075 0.000 0.815 48 S CB 1.113 64.413 63.200 0.168 0.000 1.130 48 S HN 0.056 nan 8.310 nan 0.000 0.471 49 S N 0.600 116.286 115.700 -0.023 0.000 2.469 49 S HA -0.188 4.284 4.470 0.003 0.000 0.238 49 S C 0.990 175.539 174.600 -0.085 0.000 0.998 49 S CA 1.290 59.462 58.200 -0.046 0.000 0.957 49 S CB -1.238 61.956 63.200 -0.010 0.000 0.764 49 S HN 0.902 nan 8.310 nan 0.000 0.514 50 N N 1.132 119.768 118.700 -0.106 0.000 2.280 50 N HA 0.039 4.781 4.740 0.003 0.000 0.192 50 N C 1.427 176.683 175.510 -0.424 0.000 1.109 50 N CA 0.325 53.310 53.050 -0.108 0.000 0.855 50 N CB -0.254 38.286 38.487 0.089 0.000 0.974 50 N HN 0.733 nan 8.380 nan 0.000 0.482 51 E N 1.137 120.864 120.200 -0.789 0.000 2.333 51 E HA -0.226 4.126 4.350 0.003 0.000 0.200 51 E C 0.517 176.800 176.600 -0.528 0.000 1.010 51 E CA 1.301 56.923 56.400 -1.295 0.000 0.841 51 E CB -0.253 29.044 29.700 -0.672 0.000 0.757 51 E HN 0.438 nan 8.360 nan 0.000 0.508 52 N N 0.384 118.930 118.700 -0.257 0.000 2.254 52 N HA 0.056 4.798 4.740 0.003 0.000 0.190 52 N C -0.653 174.842 175.510 -0.024 0.000 1.107 52 N CA -0.024 52.969 53.050 -0.096 0.000 0.869 52 N CB 0.567 39.010 38.487 -0.073 0.000 0.983 52 N HN 0.187 nan 8.380 nan 0.000 0.487 53 E N 1.354 121.551 120.200 -0.006 0.000 2.292 53 E HA 0.000 4.352 4.350 0.003 0.000 0.265 53 E C -0.295 176.365 176.600 0.100 0.000 1.093 53 E CA -0.199 56.234 56.400 0.056 0.000 0.922 53 E CB 1.090 30.841 29.700 0.085 0.000 1.001 53 E HN -0.031 nan 8.360 nan 0.000 0.444 54 V N 4.392 124.345 119.914 0.065 0.000 2.800 54 V HA -0.123 3.999 4.120 0.003 0.000 0.299 54 V C 1.147 177.286 176.094 0.075 0.000 1.151 54 V CA 1.981 64.319 62.300 0.063 0.000 1.297 54 V CB -0.536 31.311 31.823 0.040 0.000 0.835 54 V HN 1.033 nan 8.190 nan 0.000 0.484 55 G N 4.466 113.312 108.800 0.077 0.000 2.132 55 G HA2 -0.287 3.675 3.960 0.003 0.000 0.234 55 G HA3 -0.287 3.675 3.960 0.003 0.000 0.234 55 G C -0.054 174.878 174.900 0.053 0.000 0.989 55 G CA 0.115 45.245 45.100 0.049 0.000 0.676 55 G HN 1.660 nan 8.290 nan 0.000 0.522 56 F N 1.606 121.541 119.950 -0.026 0.000 2.602 56 F HA 0.465 4.994 4.527 0.003 0.000 0.367 56 F C 0.634 176.384 175.800 -0.083 0.000 1.126 56 F CA 0.096 58.072 58.000 -0.040 0.000 1.321 56 F CB 0.779 39.769 39.000 -0.015 0.000 1.094 56 F HN 0.547 nan 8.300 nan 0.000 0.594 57 A N 8.459 130.544 122.820 -1.225 0.000 2.394 57 A HA 0.477 4.799 4.320 0.003 0.000 0.333 57 A C -2.524 174.257 177.584 -1.339 0.000 1.397 57 A CA -1.576 49.885 52.037 -0.961 0.000 0.884 57 A CB -0.470 18.167 19.000 -0.605 0.000 1.147 57 A HN 0.564 nan 8.150 nan 0.000 0.505 58 P HA 0.242 nan 4.420 nan 0.000 0.272 58 P C -2.603 174.190 177.300 -0.844 0.000 1.230 58 P CA -0.908 61.679 63.100 -0.854 0.000 0.788 58 P CB 0.110 31.346 31.700 -0.772 0.000 0.949 59 P HA 0.084 nan 4.420 nan 0.000 0.272 59 P C -0.597 176.422 177.300 -0.468 0.000 1.223 59 P CA 0.084 62.870 63.100 -0.523 0.000 0.784 59 P CB 0.248 31.745 31.700 -0.338 0.000 0.923 60 Y N 1.976 122.126 120.300 -0.250 0.000 2.442 60 Y HA 0.149 4.701 4.550 0.003 0.000 0.330 60 Y C -0.961 174.856 175.900 -0.138 0.000 1.129 60 Y CA -1.329 56.661 58.100 -0.183 0.000 1.365 60 Y CB -0.426 37.953 38.460 -0.134 0.000 1.233 60 Y HN 0.328 nan 8.280 nan 0.000 0.529 61 P HA 0.081 nan 4.420 nan 0.000 0.274 61 P C -0.844 176.479 177.300 0.038 0.000 1.231 61 P CA -0.376 62.739 63.100 0.025 0.000 0.790 61 P CB 0.967 32.660 31.700 -0.010 0.000 0.951 62 T N 1.477 116.055 114.554 0.040 0.000 2.758 62 T HA 0.124 4.475 4.350 0.003 0.000 0.285 62 T C -0.063 174.652 174.700 0.025 0.000 0.981 62 T CA -0.116 62.001 62.100 0.029 0.000 0.965 62 T CB 0.308 69.200 68.868 0.039 0.000 0.927 62 T HN 0.336 nan 8.240 nan 0.000 0.448 63 D N 3.491 123.895 120.400 0.006 0.000 2.551 63 D HA 0.258 4.900 4.640 0.003 0.000 0.223 63 D C -0.159 176.153 176.300 0.021 0.000 1.144 63 D CA -0.093 53.912 54.000 0.008 0.000 1.025 63 D CB -0.406 40.386 40.800 -0.012 0.000 1.085 63 D HN 0.563 nan 8.370 nan 0.000 0.506 64 S N -0.163 115.562 115.700 0.042 0.000 2.615 64 S HA 0.231 4.703 4.470 0.003 0.000 0.269 64 S C 0.946 175.596 174.600 0.083 0.000 1.161 64 S CA -0.726 57.504 58.200 0.050 0.000 0.817 64 S CB 1.118 64.342 63.200 0.041 0.000 1.131 64 S HN -0.082 nan 8.310 nan 0.000 0.467 65 V N 1.090 121.055 119.914 0.085 0.000 2.370 65 V HA -0.193 3.929 4.120 0.003 0.000 0.252 65 V C 2.371 178.563 176.094 0.164 0.000 1.068 65 V CA 2.503 64.881 62.300 0.130 0.000 1.061 65 V CB -1.137 30.728 31.823 0.069 0.000 0.656 65 V HN 0.798 nan 8.190 nan 0.000 0.455 66 L N 1.455 122.744 121.223 0.111 0.000 1.994 66 L HA 0.023 4.364 4.340 0.003 0.000 0.208 66 L C 2.399 179.346 176.870 0.128 0.000 1.071 66 L CA 2.637 57.545 54.840 0.113 0.000 0.745 66 L CB -1.533 40.575 42.059 0.081 0.000 0.892 66 L HN 0.221 nan 8.230 nan 0.000 0.431 67 G N -0.607 108.257 108.800 0.106 0.000 2.440 67 G HA2 -0.214 3.748 3.960 0.003 0.000 0.218 67 G HA3 -0.214 3.748 3.960 0.003 0.000 0.218 67 G C 1.482 176.451 174.900 0.115 0.000 1.154 67 G CA 1.322 46.484 45.100 0.103 0.000 0.767 67 G HN 0.383 nan 8.290 nan 0.000 0.552 68 V N 0.897 120.883 119.914 0.121 0.000 2.261 68 V HA -0.191 3.930 4.120 0.003 0.000 0.246 68 V C 3.129 179.295 176.094 0.119 0.000 1.047 68 V CA 2.381 64.751 62.300 0.117 0.000 1.015 68 V CB -1.163 30.733 31.823 0.121 0.000 0.642 68 V HN 0.387 nan 8.190 nan 0.000 0.446 69 T N -0.269 114.372 114.554 0.145 0.000 2.684 69 T HA -0.270 4.082 4.350 0.003 0.000 0.267 69 T C 1.849 176.668 174.700 0.199 0.000 1.036 69 T CA 1.854 64.076 62.100 0.203 0.000 1.148 69 T CB -0.498 68.563 68.868 0.323 0.000 0.863 69 T HN 0.635 nan 8.240 nan 0.000 0.436 70 D N 0.354 120.871 120.400 0.194 0.000 2.221 70 D HA -0.125 4.516 4.640 0.003 0.000 0.204 70 D C 2.046 178.519 176.300 0.288 0.000 0.982 70 D CA 0.972 55.118 54.000 0.244 0.000 0.857 70 D CB -0.072 40.860 40.800 0.221 0.000 0.934 70 D HN 0.287 nan 8.370 nan 0.000 0.475 71 M N -1.068 118.637 119.600 0.176 0.000 2.288 71 M HA 0.021 4.503 4.480 0.003 0.000 0.266 71 M C 1.510 177.811 176.300 0.001 0.000 1.072 71 M CA 1.059 56.406 55.300 0.078 0.000 1.132 71 M CB -0.474 32.120 32.600 -0.011 0.000 1.386 71 M HN 0.035 nan 8.290 nan 0.000 0.432 72 W N 0.167 121.434 121.300 -0.055 0.000 2.409 72 W HA -0.068 4.593 4.660 0.001 0.000 0.299 72 W C 2.265 178.735 176.519 -0.081 0.000 1.203 72 W CA 1.933 59.216 57.345 -0.104 0.000 1.298 72 W CB -0.869 28.484 29.460 -0.179 0.000 1.127 72 W HN 0.128 nan 8.180 nan 0.000 0.528 73 T N -0.658 113.990 114.554 0.156 0.000 2.635 73 T HA -0.284 4.067 4.350 0.003 0.000 0.267 73 T C 0.871 175.475 174.700 -0.161 0.000 1.040 73 T CA 2.072 64.142 62.100 -0.049 0.000 1.156 73 T CB -0.695 68.055 68.868 -0.197 0.000 0.863 73 T HN 0.210 nan 8.240 nan 0.000 0.430 74 H N -0.352 118.702 119.070 -0.027 0.000 2.536 74 H HA 0.412 4.970 4.556 0.003 0.000 0.276 74 H C 0.570 175.813 175.328 -0.142 0.000 1.019 74 H CA -0.252 55.749 56.048 -0.077 0.000 1.159 74 H CB -0.420 29.290 29.762 -0.087 0.000 1.373 74 H HN 0.312 nan 8.280 nan 0.000 0.584 75 M N 0.770 120.319 119.600 -0.085 0.000 2.239 75 M HA 0.047 4.528 4.480 0.003 0.000 0.348 75 M C 0.339 176.448 176.300 -0.320 0.000 1.239 75 M CA 0.408 55.551 55.300 -0.262 0.000 1.114 75 M CB 0.692 33.060 32.600 -0.385 0.000 1.641 75 M HN 0.328 nan 8.290 nan 0.000 0.453 76 M N 2.567 121.833 119.600 -0.556 0.000 2.858 76 M HA 0.328 4.809 4.480 0.003 0.000 0.255 76 M C 0.701 176.554 176.300 -0.745 0.000 1.336 76 M CA 0.486 55.418 55.300 -0.613 0.000 1.220 76 M CB 0.912 33.104 32.600 -0.681 0.000 1.252 76 M HN 0.787 nan 8.290 nan 0.000 0.538 77 G N -0.673 107.354 108.800 -1.287 0.000 2.708 77 G HA2 0.622 4.584 3.960 0.003 0.000 0.289 77 G HA3 0.622 4.584 3.960 0.003 0.000 0.289 77 G C -1.473 173.179 174.900 -0.413 0.000 1.416 77 G CA -0.424 44.255 45.100 -0.701 0.000 0.829 77 G HN 0.127 nan 8.290 nan 0.000 0.480 78 T N -2.581 111.835 114.554 -0.229 0.000 3.172 78 T HA 0.625 4.977 4.350 0.003 0.000 0.320 78 T C -1.261 173.489 174.700 0.084 0.000 1.085 78 T CA -0.582 61.482 62.100 -0.060 0.000 1.052 78 T CB 1.500 70.278 68.868 -0.149 0.000 1.107 78 T HN 0.774 nan 8.240 nan 0.000 0.458 79 V N 3.229 123.288 119.914 0.241 0.000 2.604 79 V HA 0.566 4.688 4.120 0.003 0.000 0.305 79 V C 0.286 176.432 176.094 0.087 0.000 1.043 79 V CA -1.104 61.321 62.300 0.208 0.000 0.888 79 V CB 1.973 33.879 31.823 0.138 0.000 0.995 79 V HN 1.070 nan 8.190 nan 0.000 0.429 80 K N 2.833 123.171 120.400 -0.103 0.000 2.326 80 K HA 0.494 4.816 4.320 0.003 0.000 0.275 80 K C -0.952 175.451 176.600 -0.329 0.000 1.018 80 K CA -0.287 55.608 56.287 -0.653 0.000 0.962 80 K CB 1.159 33.344 32.500 -0.525 0.000 0.953 80 K HN 0.493 nan 8.250 nan 0.000 0.475 81 V N 5.902 125.610 119.914 -0.343 0.000 2.435 81 V HA 0.331 4.453 4.120 0.003 0.000 0.290 81 V C 0.060 176.055 176.094 -0.166 0.000 1.030 81 V CA -0.855 61.357 62.300 -0.147 0.000 0.881 81 V CB 1.175 32.996 31.823 -0.004 0.000 0.983 81 V HN 0.669 nan 8.190 nan 0.000 0.445 82 L N 6.341 127.488 121.223 -0.126 0.000 2.344 82 L HA 0.457 4.798 4.340 0.003 0.000 0.272 82 L C -1.128 175.653 176.870 -0.148 0.000 1.035 82 L CA -1.817 52.943 54.840 -0.134 0.000 0.807 82 L CB 1.910 43.915 42.059 -0.090 0.000 1.237 82 L HN 0.382 nan 8.230 nan 0.000 0.442 83 P HA -0.188 nan 4.420 nan 0.000 0.217 83 P C 1.343 178.625 177.300 -0.029 0.000 1.148 83 P CA 1.418 64.378 63.100 -0.232 0.000 0.828 83 P CB 0.076 31.473 31.700 -0.505 0.000 0.783 84 S N -1.516 114.167 115.700 -0.028 0.000 2.537 84 S HA -0.052 4.420 4.470 0.003 0.000 0.240 84 S C 1.785 176.403 174.600 0.030 0.000 0.981 84 S CA 0.720 58.944 58.200 0.039 0.000 0.948 84 S CB -1.168 62.047 63.200 0.025 0.000 0.759 84 S HN 0.122 nan 8.310 nan 0.000 0.531 85 M N 0.642 120.225 119.600 -0.029 0.000 2.495 85 M HA 0.366 4.848 4.480 0.003 0.000 0.237 85 M C -0.371 175.845 176.300 -0.140 0.000 1.131 85 M CA 0.304 55.559 55.300 -0.074 0.000 1.032 85 M CB 0.167 32.709 32.600 -0.097 0.000 1.513 85 M HN 0.251 nan 8.290 nan 0.000 0.488 86 L N 0.865 122.040 121.223 -0.080 0.000 2.322 86 L HA 0.455 4.797 4.340 0.003 0.000 0.281 86 L C -1.003 175.976 176.870 0.182 0.000 1.014 86 L CA -0.724 54.065 54.840 -0.084 0.000 0.815 86 L CB 1.284 43.309 42.059 -0.058 0.000 1.247 86 L HN -0.057 nan 8.230 nan 0.000 0.421 87 D N 2.200 122.636 120.400 0.059 0.000 2.498 87 D HA 0.502 5.143 4.640 0.003 0.000 0.247 87 D C -0.345 175.812 176.300 -0.238 0.000 1.070 87 D CA -0.296 53.680 54.000 -0.040 0.000 0.842 87 D CB 2.518 43.269 40.800 -0.082 0.000 1.361 87 D HN 0.535 nan 8.370 nan 0.000 0.484 88 A N 1.362 123.740 122.820 -0.736 0.000 2.366 88 A HA 0.572 4.893 4.320 0.003 0.000 0.272 88 A C 0.223 177.534 177.584 -0.454 0.000 1.135 88 A CA -0.327 51.238 52.037 -0.786 0.000 0.804 88 A CB 0.264 18.408 19.000 -1.427 0.000 1.064 88 A HN 0.420 nan 8.150 nan 0.000 0.499 89 V N 1.099 120.854 119.914 -0.265 0.000 3.130 89 V HA 0.897 5.018 4.120 0.003 0.000 0.310 89 V C -0.373 175.727 176.094 0.011 0.000 1.158 89 V CA -0.802 61.432 62.300 -0.109 0.000 1.029 89 V CB 1.511 33.271 31.823 -0.106 0.000 1.057 89 V HN 1.155 nan 8.190 nan 0.000 0.436 90 I N -2.282 118.380 120.570 0.153 0.000 3.264 90 I HA 0.821 4.993 4.170 0.003 0.000 0.315 90 I C -2.992 173.287 176.117 0.271 0.000 1.154 90 I CA -2.880 58.534 61.300 0.190 0.000 0.962 90 I CB 2.219 40.285 38.000 0.109 0.000 1.265 90 I HN 0.384 nan 8.210 nan 0.000 0.463 91 P HA 0.167 nan 4.420 nan 0.000 0.271 91 P C -1.223 176.072 177.300 -0.009 0.000 1.216 91 P CA -0.170 62.913 63.100 -0.028 0.000 0.771 91 P CB 0.457 32.132 31.700 -0.043 0.000 0.864 92 R N 3.428 123.883 120.500 -0.074 0.000 2.196 92 R HA 0.339 4.681 4.340 0.003 0.000 0.340 92 R C -0.365 175.894 176.300 -0.069 0.000 1.043 92 R CA -0.659 55.426 56.100 -0.026 0.000 0.883 92 R CB 0.261 30.560 30.300 -0.001 0.000 1.078 92 R HN 0.259 nan 8.270 nan 0.000 0.462 93 R N 3.441 123.930 120.500 -0.019 0.000 2.310 93 R HA 0.207 4.549 4.340 0.003 0.000 0.316 93 R C -1.399 174.924 176.300 0.038 0.000 1.004 93 R CA -0.504 55.598 56.100 0.003 0.000 0.900 93 R CB 0.687 31.023 30.300 0.060 0.000 1.152 93 R HN 0.499 nan 8.270 nan 0.000 0.513 94 D N 3.456 123.876 120.400 0.033 0.000 2.312 94 D HA 0.033 4.674 4.640 0.003 0.000 0.252 94 D C -0.491 175.928 176.300 0.199 0.000 1.150 94 D CA -0.135 53.910 54.000 0.074 0.000 0.870 94 D CB 0.452 41.277 40.800 0.042 0.000 1.153 94 D HN 0.436 nan 8.370 nan 0.000 0.457 95 W N 2.114 123.430 121.300 0.027 0.000 2.209 95 W HA 0.233 4.894 4.660 0.003 0.000 0.344 95 W C 1.568 178.176 176.519 0.148 0.000 1.285 95 W CA 1.151 58.551 57.345 0.092 0.000 1.267 95 W CB 0.500 29.933 29.460 -0.045 0.000 1.167 95 W HN 0.664 nan 8.180 nan 0.000 0.574 96 G N 3.386 111.919 108.800 -0.444 0.000 2.244 96 G HA2 -0.393 3.569 3.960 0.003 0.000 0.274 96 G HA3 -0.393 3.569 3.960 0.003 0.000 0.274 96 G C 0.050 174.637 174.900 -0.522 0.000 1.002 96 G CA 0.452 45.194 45.100 -0.598 0.000 0.740 96 G HN 0.681 nan 8.290 nan 0.000 0.516 97 D N 0.795 121.016 120.400 -0.300 0.000 2.435 97 D HA 0.364 5.006 4.640 0.003 0.000 0.230 97 D C 1.963 178.041 176.300 -0.370 0.000 1.215 97 D CA 0.499 54.312 54.000 -0.312 0.000 0.947 97 D CB 0.003 40.861 40.800 0.097 0.000 1.048 97 D HN 0.260 nan 8.370 nan 0.000 0.512 98 T N 0.763 115.020 114.554 -0.494 0.000 3.228 98 T HA -0.122 4.230 4.350 0.003 0.000 0.261 98 T C 1.573 176.107 174.700 -0.277 0.000 1.171 98 T CA 0.295 62.192 62.100 -0.339 0.000 1.056 98 T CB -0.198 68.515 68.868 -0.258 0.000 0.938 98 T HN 0.306 nan 8.240 nan 0.000 0.539 99 R N -0.492 119.825 120.500 -0.305 0.000 2.323 99 R HA 0.237 4.579 4.340 0.003 0.000 0.198 99 R C -0.679 175.153 176.300 -0.780 0.000 0.988 99 R CA 0.366 56.183 56.100 -0.471 0.000 1.041 99 R CB 0.111 30.136 30.300 -0.458 0.000 0.926 99 R HN 0.561 nan 8.270 nan 0.000 0.476 100 Y N -1.885 118.341 120.300 -0.124 0.000 2.670 100 Y HA 0.360 4.911 4.550 0.003 0.000 0.334 100 Y C -2.189 173.630 175.900 -0.135 0.000 1.185 100 Y CA -2.739 55.298 58.100 -0.106 0.000 1.053 100 Y CB 1.104 39.512 38.460 -0.086 0.000 1.298 100 Y HN -0.082 nan 8.280 nan 0.000 0.459 101 P HA -0.042 nan 4.420 nan 0.000 0.271 101 P C -0.628 176.618 177.300 -0.090 0.000 1.233 101 P CA 0.249 63.336 63.100 -0.023 0.000 0.795 101 P CB 0.278 31.974 31.700 -0.006 0.000 0.936 102 D N 0.555 120.878 120.400 -0.129 0.000 3.137 102 D HA -0.155 4.486 4.640 0.003 0.000 0.196 102 D C -1.209 174.883 176.300 -0.346 0.000 1.270 102 D CA 0.271 54.145 54.000 -0.210 0.000 0.716 102 D CB -0.166 40.531 40.800 -0.171 0.000 0.891 102 D HN 0.270 nan 8.370 nan 0.000 0.396 103 P HA -0.056 nan 4.420 nan 0.000 0.245 103 P C 0.414 176.968 177.300 -1.244 0.000 1.206 103 P CA 0.651 63.270 63.100 -0.800 0.000 0.781 103 P CB 0.182 31.307 31.700 -0.959 0.000 0.994 104 Y N -1.562 118.339 120.300 -0.665 0.000 2.540 104 Y HA 0.256 4.808 4.550 0.003 0.000 0.257 104 Y C 0.645 175.990 175.900 -0.925 0.000 1.090 104 Y CA -0.114 57.507 58.100 -0.798 0.000 1.242 104 Y CB 0.039 38.201 38.460 -0.496 0.000 1.325 104 Y HN -0.250 nan 8.280 nan 0.000 0.544 105 T N 2.477 116.531 114.554 -0.833 0.000 2.771 105 T HA 0.566 4.918 4.350 0.003 0.000 0.281 105 T C -0.916 173.323 174.700 -0.768 0.000 0.982 105 T CA -0.206 61.567 62.100 -0.545 0.000 0.978 105 T CB 0.606 69.355 68.868 -0.198 0.000 0.930 105 T HN -0.170 nan 8.240 nan 0.000 0.447 106 F N 1.435 121.528 119.950 0.237 0.000 2.611 106 F HA 0.803 5.332 4.527 0.003 0.000 0.324 106 F C 0.385 176.305 175.800 0.201 0.000 1.061 106 F CA -1.483 56.641 58.000 0.207 0.000 0.954 106 F CB 1.540 40.677 39.000 0.229 0.000 1.301 106 F HN 0.233 nan 8.300 nan 0.000 0.482 107 R N 0.158 120.852 120.500 0.324 0.000 2.923 107 R HA 0.650 4.992 4.340 0.003 0.000 0.252 107 R C -1.030 175.354 176.300 0.139 0.000 1.130 107 R CA -0.994 55.228 56.100 0.203 0.000 1.043 107 R CB 0.818 31.208 30.300 0.150 0.000 1.205 107 R HN 0.498 nan 8.270 nan 0.000 0.495 108 I N 2.304 122.931 120.570 0.095 0.000 2.648 108 I HA -0.037 4.134 4.170 0.003 0.000 0.284 108 I C 0.122 176.275 176.117 0.059 0.000 1.153 108 I CA 0.378 61.703 61.300 0.042 0.000 1.426 108 I CB 0.214 38.233 38.000 0.032 0.000 1.381 108 I HN 0.627 nan 8.210 nan 0.000 0.571 109 N N 2.738 121.467 118.700 0.048 0.000 2.925 109 N HA -0.162 4.579 4.740 0.003 0.000 0.244 109 N C -0.549 175.023 175.510 0.103 0.000 1.000 109 N CA 0.685 53.781 53.050 0.076 0.000 0.895 109 N CB -1.234 37.296 38.487 0.072 0.000 1.119 109 N HN 0.693 nan 8.380 nan 0.000 0.569 110 D N 0.483 120.955 120.400 0.120 0.000 2.345 110 D HA 0.383 5.025 4.640 0.003 0.000 0.247 110 D C 0.637 177.045 176.300 0.181 0.000 1.108 110 D CA 0.164 54.263 54.000 0.165 0.000 0.894 110 D CB 0.977 41.925 40.800 0.246 0.000 1.203 110 D HN 0.139 nan 8.370 nan 0.000 0.430 111 I N 2.936 123.605 120.570 0.165 0.000 2.328 111 I HA 0.245 4.417 4.170 0.003 0.000 0.287 111 I C -0.715 175.488 176.117 0.143 0.000 1.012 111 I CA -0.644 60.754 61.300 0.164 0.000 1.195 111 I CB 1.006 39.088 38.000 0.136 0.000 1.350 111 I HN 0.021 nan 8.210 nan 0.000 0.464 112 V N 6.953 126.958 119.914 0.151 0.000 2.715 112 V HA 0.473 4.595 4.120 0.003 0.000 0.310 112 V C -0.077 176.049 176.094 0.054 0.000 1.054 112 V CA -0.823 61.522 62.300 0.075 0.000 0.928 112 V CB 2.402 34.190 31.823 -0.058 0.000 1.007 112 V HN 0.308 nan 8.190 nan 0.000 0.437 113 V N 2.200 122.125 119.914 0.018 0.000 2.435 113 V HA 0.501 4.623 4.120 0.003 0.000 0.290 113 V C -0.070 176.001 176.094 -0.039 0.000 1.030 113 V CA -0.168 62.111 62.300 -0.035 0.000 0.881 113 V CB 1.511 33.265 31.823 -0.115 0.000 0.983 113 V HN 1.077 nan 8.190 nan 0.000 0.445 114 C N 2.847 122.130 119.300 -0.029 0.000 2.871 114 C HA 0.543 5.005 4.460 0.003 0.000 0.351 114 C C 1.131 176.064 174.990 -0.095 0.000 1.338 114 C CA -0.703 58.265 59.018 -0.082 0.000 1.686 114 C CB 1.204 28.878 27.740 -0.110 0.000 2.135 114 C HN 1.045 nan 8.230 nan 0.000 0.476 115 N N 0.091 118.719 118.700 -0.120 0.000 2.735 115 N HA -0.176 4.566 4.740 0.003 0.000 0.248 115 N C 0.646 176.097 175.510 -0.097 0.000 1.083 115 N CA 0.993 53.997 53.050 -0.076 0.000 0.703 115 N CB -0.656 37.835 38.487 0.006 0.000 1.005 115 N HN 0.848 nan 8.380 nan 0.000 0.550 116 S N -2.580 112.950 115.700 -0.283 0.000 2.603 116 S HA 0.725 5.197 4.470 0.003 0.000 0.232 116 S C 0.314 174.690 174.600 -0.374 0.000 1.016 116 S CA 0.315 58.223 58.200 -0.487 0.000 0.976 116 S CB 0.954 63.528 63.200 -1.043 0.000 0.921 116 S HN 0.752 nan 8.310 nan 0.000 0.516 117 A N 1.664 124.247 122.820 -0.396 0.000 2.601 117 A HA 0.729 5.051 4.320 0.003 0.000 0.291 117 A C -2.495 174.840 177.584 -0.415 0.000 1.075 117 A CA -1.223 50.516 52.037 -0.498 0.000 0.671 117 A CB 0.310 18.686 19.000 -1.041 0.000 1.277 117 A HN 0.003 nan 8.150 nan 0.000 0.417 118 P HA -0.222 nan 4.420 nan 0.000 0.216 118 P C 1.163 178.446 177.300 -0.027 0.000 1.153 118 P CA 2.318 65.362 63.100 -0.094 0.000 0.858 118 P CB -0.364 31.334 31.700 -0.003 0.000 0.789 119 Y N -1.594 118.753 120.300 0.078 0.000 2.574 119 Y HA 0.110 4.662 4.550 0.003 0.000 0.294 119 Y C 1.983 178.006 175.900 0.206 0.000 1.142 119 Y CA 0.439 58.627 58.100 0.148 0.000 1.314 119 Y CB -1.570 36.988 38.460 0.163 0.000 0.991 119 Y HN -0.110 nan 8.280 nan 0.000 0.555 120 N N 1.008 119.680 118.700 -0.046 0.000 2.415 120 N HA 0.173 4.915 4.740 0.003 0.000 0.174 120 N C 0.612 176.038 175.510 -0.140 0.000 1.048 120 N CA 0.716 53.741 53.050 -0.041 0.000 0.895 120 N CB -0.056 38.319 38.487 -0.186 0.000 1.036 120 N HN 0.349 nan 8.380 nan 0.000 0.449 121 A N 0.802 123.551 122.820 -0.118 0.000 2.622 121 A HA 0.005 4.327 4.320 0.003 0.000 0.235 121 A C 1.233 178.747 177.584 -0.117 0.000 1.013 121 A CA 1.559 53.538 52.037 -0.097 0.000 0.765 121 A CB -0.051 18.913 19.000 -0.060 0.000 0.921 121 A HN 0.492 nan 8.150 nan 0.000 0.506 122 T N -1.639 112.855 114.554 -0.100 0.000 3.177 122 T HA 0.318 4.669 4.350 0.003 0.000 0.267 122 T C -0.031 174.628 174.700 -0.067 0.000 0.858 122 T CA 0.561 62.596 62.100 -0.107 0.000 0.846 122 T CB -0.080 68.701 68.868 -0.146 0.000 1.256 122 T HN 0.853 nan 8.240 nan 0.000 0.601 123 E N 1.387 121.559 120.200 -0.046 0.000 2.466 123 E HA 0.415 4.766 4.350 0.003 0.000 0.308 123 E C -1.246 175.343 176.600 -0.019 0.000 0.933 123 E CA -0.243 56.138 56.400 -0.032 0.000 0.800 123 E CB 1.704 31.385 29.700 -0.030 0.000 1.434 123 E HN 0.225 nan 8.360 nan 0.000 0.389 124 S N 2.603 118.292 115.700 -0.019 0.000 2.516 124 S HA 0.428 4.900 4.470 0.003 0.000 0.282 124 S C 1.147 175.740 174.600 -0.011 0.000 1.286 124 S CA 1.535 59.728 58.200 -0.012 0.000 1.066 124 S CB 0.499 63.691 63.200 -0.012 0.000 0.884 124 S HN 0.987 nan 8.310 nan 0.000 0.491 125 G N 2.720 111.515 108.800 -0.007 0.000 2.175 125 G HA2 -0.072 3.889 3.960 0.003 0.000 0.244 125 G HA3 -0.072 3.889 3.960 0.003 0.000 0.244 125 G C 0.170 175.061 174.900 -0.014 0.000 0.982 125 G CA 0.072 45.165 45.100 -0.012 0.000 0.641 125 G HN 1.345 nan 8.290 nan 0.000 0.527 126 A N -0.276 122.541 122.820 -0.005 0.000 2.288 126 A HA 0.968 5.289 4.320 0.003 0.000 0.328 126 A C 0.882 178.476 177.584 0.018 0.000 1.123 126 A CA 0.619 52.654 52.037 -0.002 0.000 0.861 126 A CB 1.119 20.119 19.000 0.000 0.000 1.272 126 A HN 1.632 nan 8.150 nan 0.000 0.490 127 G N -1.209 107.600 108.800 0.014 0.000 2.531 127 G HA2 0.470 4.431 3.960 0.003 0.000 0.281 127 G HA3 0.470 4.431 3.960 0.003 0.000 0.281 127 G C -0.765 174.243 174.900 0.179 0.000 1.382 127 G CA -0.787 44.334 45.100 0.035 0.000 1.045 127 G HN 0.580 nan 8.290 nan 0.000 0.533 128 W N -0.108 121.157 121.300 -0.058 0.000 2.343 128 W HA 0.367 5.029 4.660 0.003 0.000 0.337 128 W C 0.086 176.528 176.519 -0.127 0.000 1.320 128 W CA -0.320 56.979 57.345 -0.078 0.000 1.290 128 W CB -0.560 28.860 29.460 -0.067 0.000 1.206 128 W HN 0.033 nan 8.180 nan 0.000 0.565 129 L N 3.706 124.963 121.223 0.057 0.000 2.322 129 L HA 0.529 4.871 4.340 0.003 0.000 0.281 129 L C -0.213 176.454 176.870 -0.339 0.000 1.014 129 L CA -1.085 53.677 54.840 -0.131 0.000 0.815 129 L CB 1.341 43.375 42.059 -0.042 0.000 1.247 129 L HN -0.054 nan 8.230 nan 0.000 0.421 130 V N 2.987 122.511 119.914 -0.650 0.000 2.513 130 V HA 0.517 4.639 4.120 0.003 0.000 0.299 130 V C -0.897 174.821 176.094 -0.627 0.000 1.035 130 V CA -0.649 61.307 62.300 -0.575 0.000 0.889 130 V CB 1.466 32.835 31.823 -0.756 0.000 0.988 130 V HN 0.468 nan 8.190 nan 0.000 0.440 131 Y N 2.268 122.534 120.300 -0.055 0.000 2.581 131 Y HA 0.676 5.227 4.550 0.003 0.000 0.345 131 Y C 0.025 176.046 175.900 0.201 0.000 1.036 131 Y CA -0.947 57.201 58.100 0.080 0.000 1.042 131 Y CB 1.903 40.408 38.460 0.075 0.000 1.289 131 Y HN 0.459 nan 8.280 nan 0.000 0.471 132 R N 1.022 121.775 120.500 0.422 0.000 2.589 132 R HA 0.578 4.919 4.340 0.003 0.000 0.293 132 R C -1.327 175.162 176.300 0.315 0.000 0.963 132 R CA -0.586 55.701 56.100 0.312 0.000 0.905 132 R CB 1.543 31.961 30.300 0.196 0.000 1.144 132 R HN 0.920 nan 8.270 nan 0.000 0.459 133 C N 6.350 125.707 119.300 0.095 0.000 2.482 133 C HA 0.299 4.761 4.460 0.003 0.000 0.378 133 C C 1.572 176.465 174.990 -0.162 0.000 1.284 133 C CA -0.525 58.295 59.018 -0.330 0.000 1.826 133 C CB -1.003 26.416 27.740 -0.535 0.000 2.473 133 C HN 0.921 nan 8.230 nan 0.000 0.562 134 L N 3.021 124.138 121.223 -0.177 0.000 2.189 134 L HA 0.333 4.675 4.340 0.003 0.000 0.199 134 L C 0.512 177.326 176.870 -0.095 0.000 1.074 134 L CA 0.858 55.653 54.840 -0.075 0.000 0.783 134 L CB -0.229 41.820 42.059 -0.017 0.000 0.955 134 L HN 0.583 nan 8.230 nan 0.000 0.460 135 D N -0.363 119.954 120.400 -0.138 0.000 2.879 135 D HA 0.432 5.074 4.640 0.003 0.000 0.236 135 D C -0.959 175.239 176.300 -0.170 0.000 1.171 135 D CA -0.224 53.701 54.000 -0.125 0.000 0.868 135 D CB 2.750 43.490 40.800 -0.099 0.000 1.598 135 D HN -0.092 nan 8.370 nan 0.000 0.497 136 V N 0.834 120.641 119.914 -0.178 0.000 3.177 136 V HA 0.829 4.951 4.120 0.003 0.000 0.319 136 V C -2.579 173.312 176.094 -0.339 0.000 1.125 136 V CA -2.160 59.934 62.300 -0.344 0.000 1.029 136 V CB 1.376 33.131 31.823 -0.114 0.000 1.119 136 V HN 0.384 nan 8.190 nan 0.000 0.452 137 P HA 0.162 nan 4.420 nan 0.000 0.269 137 P C -0.834 176.459 177.300 -0.012 0.000 1.215 137 P CA 0.184 63.162 63.100 -0.202 0.000 0.780 137 P CB 0.240 31.828 31.700 -0.187 0.000 0.898 138 D N 1.298 121.672 120.400 -0.044 0.000 2.767 138 D HA 0.133 4.774 4.640 0.003 0.000 0.241 138 D C -0.677 175.735 176.300 0.186 0.000 1.187 138 D CA 0.237 54.192 54.000 -0.075 0.000 0.999 138 D CB -0.665 40.016 40.800 -0.199 0.000 1.042 138 D HN 0.141 nan 8.370 nan 0.000 0.510 139 T N 0.233 115.060 114.554 0.456 0.000 3.588 139 T HA 0.519 4.870 4.350 0.003 0.000 0.253 139 T C -0.374 174.469 174.700 0.238 0.000 0.887 139 T CA -0.203 62.097 62.100 0.333 0.000 1.582 139 T CB -0.378 68.577 68.868 0.145 0.000 0.810 139 T HN 0.289 nan 8.240 nan 0.000 0.598 140 G N 2.720 111.606 108.800 0.143 0.000 2.634 140 G HA2 0.585 4.546 3.960 0.003 0.000 0.309 140 G HA3 0.585 4.546 3.960 0.003 0.000 0.309 140 G C -0.639 173.644 174.900 -1.027 0.000 1.299 140 G CA -0.722 44.057 45.100 -0.534 0.000 0.798 140 G HN 0.363 nan 8.290 nan 0.000 0.490 141 M N -0.865 118.192 119.600 -0.905 0.000 2.014 141 M HA 0.626 5.108 4.480 0.003 0.000 0.182 141 M C 0.291 176.152 176.300 -0.731 0.000 1.082 141 M CA -0.206 54.703 55.300 -0.652 0.000 1.340 141 M CB 0.657 33.042 32.600 -0.357 0.000 1.026 141 M HN 0.818 nan 8.290 nan 0.000 0.680 142 c N -1.730 116.683 118.600 -0.313 0.000 3.197 142 c HA 0.327 4.899 4.570 0.003 0.000 0.343 142 c C 1.590 175.649 174.090 -0.051 0.000 1.291 142 c CA -0.290 55.975 56.329 -0.107 0.000 1.191 142 c CB 0.764 43.305 42.510 0.052 0.000 1.444 142 c HN 0.899 nan 8.230 nan 0.000 0.468 143 S N 0.972 116.673 115.700 0.001 0.000 2.345 143 S HA 0.070 4.542 4.470 0.003 0.000 0.220 143 S C 0.581 175.184 174.600 0.004 0.000 1.031 143 S CA 1.278 59.479 58.200 0.001 0.000 0.996 143 S CB -0.241 62.971 63.200 0.020 0.000 0.882 143 S HN 0.638 nan 8.310 nan 0.000 0.445 144 I N 1.575 122.158 120.570 0.022 0.000 2.312 144 I HA 0.245 4.417 4.170 0.003 0.000 0.291 144 I C 1.227 177.356 176.117 0.021 0.000 1.031 144 I CA -0.564 60.748 61.300 0.021 0.000 1.293 144 I CB 1.261 39.280 38.000 0.032 0.000 1.403 144 I HN 0.121 nan 8.210 nan 0.000 0.484 145 A N 4.567 127.391 122.820 0.008 0.000 2.024 145 A HA -0.154 4.167 4.320 0.003 0.000 0.220 145 A C 2.240 179.836 177.584 0.020 0.000 1.164 145 A CA 1.880 53.920 52.037 0.005 0.000 0.643 145 A CB -0.429 18.570 19.000 -0.002 0.000 0.806 145 A HN 0.781 nan 8.150 nan 0.000 0.451 146 S N 0.151 115.866 115.700 0.025 0.000 2.462 146 S HA -0.097 4.375 4.470 0.003 0.000 0.219 146 S C 0.806 175.435 174.600 0.047 0.000 1.048 146 S CA 0.805 59.023 58.200 0.030 0.000 1.119 146 S CB -0.858 62.358 63.200 0.027 0.000 1.100 146 S HN 0.511 nan 8.310 nan 0.000 0.411 147 L N 3.138 124.397 121.223 0.060 0.000 2.825 147 L HA -0.012 4.329 4.340 0.003 0.000 0.278 147 L C 1.576 178.529 176.870 0.138 0.000 1.125 147 L CA -0.001 54.890 54.840 0.085 0.000 1.023 147 L CB -0.731 41.383 42.059 0.090 0.000 1.377 147 L HN 0.506 nan 8.230 nan 0.000 0.471 148 T N -2.689 111.940 114.554 0.126 0.000 3.100 148 T HA 0.003 4.354 4.350 0.003 0.000 0.253 148 T C 0.537 175.386 174.700 0.248 0.000 1.118 148 T CA -0.266 61.940 62.100 0.177 0.000 1.058 148 T CB 0.154 69.086 68.868 0.107 0.000 0.953 148 T HN 0.505 nan 8.240 nan 0.000 0.515 149 D N 0.973 121.456 120.400 0.139 0.000 2.177 149 D HA 0.219 4.861 4.640 0.003 0.000 0.247 149 D C 0.823 177.043 176.300 -0.134 0.000 1.063 149 D CA -0.443 53.550 54.000 -0.013 0.000 0.867 149 D CB 1.959 42.733 40.800 -0.043 0.000 1.168 149 D HN 0.080 nan 8.370 nan 0.000 0.445 150 K N 2.795 122.803 120.400 -0.653 0.000 2.002 150 K HA -0.182 4.139 4.320 0.003 0.000 0.209 150 K C 0.846 177.226 176.600 -0.367 0.000 1.048 150 K CA 1.630 57.330 56.287 -0.977 0.000 0.930 150 K CB 0.109 31.633 32.500 -1.626 0.000 0.714 150 K HN 0.383 nan 8.250 nan 0.000 0.438 151 D N 0.831 121.053 120.400 -0.296 0.000 2.127 151 D HA -0.201 4.440 4.640 0.003 0.000 0.190 151 D C 1.917 178.168 176.300 -0.083 0.000 1.000 151 D CA 1.371 55.273 54.000 -0.162 0.000 0.839 151 D CB -0.200 40.520 40.800 -0.132 0.000 0.955 151 D HN 0.231 nan 8.370 nan 0.000 0.446 152 E N -0.243 119.921 120.200 -0.058 0.000 2.118 152 E HA -0.143 4.209 4.350 0.003 0.000 0.195 152 E C 1.255 177.870 176.600 0.023 0.000 0.992 152 E CA 0.498 56.892 56.400 -0.010 0.000 0.804 152 E CB -0.459 29.244 29.700 0.005 0.000 0.741 152 E HN 0.275 nan 8.360 nan 0.000 0.458 153 c N 0.709 119.342 118.600 0.055 0.000 2.269 153 c HA 0.259 4.830 4.570 0.003 0.000 0.378 153 c C 1.424 175.576 174.090 0.103 0.000 1.319 153 c CA -0.043 56.361 56.329 0.125 0.000 1.721 153 c CB -1.952 40.731 42.510 0.288 0.000 1.998 153 c HN 0.292 nan 8.230 nan 0.000 0.582 154 L N -0.699 120.549 121.223 0.042 0.000 3.712 154 L HA 0.176 4.517 4.340 0.003 0.000 0.357 154 L C 1.977 178.855 176.870 0.014 0.000 1.071 154 L CA 0.037 54.894 54.840 0.028 0.000 1.346 154 L CB -0.613 41.441 42.059 -0.009 0.000 1.923 154 L HN 0.035 nan 8.230 nan 0.000 0.621 155 K N 2.383 122.787 120.400 0.005 0.000 2.097 155 K HA -0.002 4.320 4.320 0.003 0.000 0.205 155 K C 0.150 176.757 176.600 0.012 0.000 1.050 155 K CA 1.519 57.807 56.287 0.002 0.000 0.938 155 K CB 0.003 32.501 32.500 -0.003 0.000 0.718 155 K HN 0.263 nan 8.250 nan 0.000 0.442 156 L N -3.039 118.196 121.223 0.020 0.000 2.518 156 L HA 0.597 4.939 4.340 0.003 0.000 0.262 156 L C 0.558 177.447 176.870 0.031 0.000 0.982 156 L CA -0.161 54.693 54.840 0.023 0.000 0.873 156 L CB 1.147 43.217 42.059 0.019 0.000 1.198 156 L HN 0.161 nan 8.230 nan 0.000 0.427 157 G N 1.088 109.907 108.800 0.033 0.000 2.366 157 G HA2 -0.290 3.672 3.960 0.003 0.000 0.263 157 G HA3 -0.290 3.672 3.960 0.003 0.000 0.263 157 G C 0.732 175.661 174.900 0.048 0.000 0.986 157 G CA 0.545 45.667 45.100 0.037 0.000 0.632 157 G HN 1.260 nan 8.290 nan 0.000 0.555 158 G N -0.316 108.518 108.800 0.057 0.000 2.474 158 G HA2 0.392 4.354 3.960 0.003 0.000 0.233 158 G HA3 0.392 4.354 3.960 0.003 0.000 0.233 158 G C -0.011 174.949 174.900 0.100 0.000 1.278 158 G CA 0.850 46.001 45.100 0.084 0.000 0.861 158 G HN 0.799 nan 8.290 nan 0.000 0.567 159 K N 1.797 122.263 120.400 0.110 0.000 2.559 159 K HA 0.239 4.561 4.320 0.003 0.000 0.249 159 K C -1.143 175.545 176.600 0.147 0.000 0.958 159 K CA -0.974 55.380 56.287 0.112 0.000 0.901 159 K CB 0.556 33.091 32.500 0.058 0.000 1.124 159 K HN 0.561 nan 8.250 nan 0.000 0.437 160 W N 4.967 126.267 121.300 0.000 0.000 2.361 160 W HA 0.421 5.083 4.660 0.003 0.000 0.309 160 W C -0.900 175.619 176.519 -0.000 0.000 1.122 160 W CA -0.365 56.976 57.345 -0.006 0.000 1.208 160 W CB 1.596 31.045 29.460 -0.018 0.000 1.246 160 W HN 0.593 nan 8.180 nan 0.000 0.490 161 T N 8.088 122.334 114.554 -0.514 0.000 3.009 161 T HA 0.324 4.676 4.350 0.003 0.000 0.346 161 T C -2.436 171.981 174.700 -0.473 0.000 1.092 161 T CA -1.908 60.005 62.100 -0.311 0.000 1.080 161 T CB 1.338 70.086 68.868 -0.199 0.000 1.037 161 T HN 0.235 nan 8.240 nan 0.000 0.487 162 P HA 0.155 nan 4.420 nan 0.000 0.269 162 P C 0.709 177.980 177.300 -0.048 0.000 1.215 162 P CA -0.225 62.847 63.100 -0.046 0.000 0.780 162 P CB 1.003 32.797 31.700 0.158 0.000 0.898 163 S N 0.374 116.055 115.700 -0.032 0.000 2.524 163 S HA 0.184 4.656 4.470 0.003 0.000 0.216 163 S C 1.115 175.732 174.600 0.028 0.000 0.987 163 S CA -0.110 58.077 58.200 -0.023 0.000 0.909 163 S CB -0.255 62.922 63.200 -0.039 0.000 0.781 163 S HN 0.605 nan 8.310 nan 0.000 0.521 164 A N 3.203 126.064 122.820 0.069 0.000 2.650 164 A HA 0.584 4.906 4.320 0.003 0.000 0.320 164 A C 0.394 178.105 177.584 0.210 0.000 1.466 164 A CA -0.969 51.131 52.037 0.106 0.000 1.099 164 A CB -0.187 18.872 19.000 0.099 0.000 1.136 164 A HN 0.548 nan 8.150 nan 0.000 0.532 165 R N 1.799 122.395 120.500 0.161 0.000 2.811 165 R HA 0.284 4.626 4.340 0.003 0.000 0.265 165 R C 0.414 176.890 176.300 0.294 0.000 1.026 165 R CA 0.117 56.326 56.100 0.183 0.000 1.142 165 R CB -0.267 30.058 30.300 0.042 0.000 1.027 165 R HN 0.344 nan 8.270 nan 0.000 0.465 166 S N 0.714 116.532 115.700 0.197 0.000 2.549 166 S HA 0.061 4.532 4.470 0.003 0.000 0.286 166 S C 0.496 175.256 174.600 0.268 0.000 1.314 166 S CA -0.353 57.947 58.200 0.166 0.000 1.062 166 S CB 0.261 63.567 63.200 0.177 0.000 0.865 166 S HN 0.670 nan 8.310 nan 0.000 0.498 167 M N 2.973 122.773 119.600 0.333 0.000 2.638 167 M HA 0.164 4.645 4.480 0.003 0.000 0.256 167 M C 0.730 177.241 176.300 0.351 0.000 1.282 167 M CA 0.666 56.118 55.300 0.254 0.000 1.155 167 M CB 0.085 32.786 32.600 0.170 0.000 1.345 167 M HN 0.699 nan 8.290 nan 0.000 0.523 168 T N 3.482 118.232 114.554 0.327 0.000 2.840 168 T HA 0.511 4.863 4.350 0.003 0.000 0.287 168 T C -2.763 171.855 174.700 -0.137 0.000 0.991 168 T CA -1.877 60.291 62.100 0.113 0.000 0.964 168 T CB 1.898 70.790 68.868 0.039 0.000 0.954 168 T HN 0.010 nan 8.240 nan 0.000 0.438 169 P HA 0.258 nan 4.420 nan 0.000 0.268 169 P C -2.521 174.192 177.300 -0.979 0.000 1.205 169 P CA -1.209 60.956 63.100 -1.558 0.000 0.771 169 P CB -0.067 30.344 31.700 -2.149 0.000 0.858 170 P HA 0.032 nan 4.420 nan 0.000 0.269 170 P C -0.411 176.418 177.300 -0.785 0.000 1.217 170 P CA 0.490 62.955 63.100 -1.059 0.000 0.783 170 P CB 0.636 31.279 31.700 -1.761 0.000 0.898 171 E N -0.343 119.597 120.200 -0.433 0.000 2.390 171 E HA 0.561 4.913 4.350 0.003 0.000 0.277 171 E C -0.143 176.435 176.600 -0.038 0.000 0.939 171 E CA -0.995 55.292 56.400 -0.188 0.000 0.769 171 E CB 1.177 30.774 29.700 -0.172 0.000 1.251 171 E HN 0.676 nan 8.360 nan 0.000 0.450 172 G N 1.630 110.430 108.800 -0.001 0.000 2.749 172 G HA2 -0.325 3.637 3.960 0.003 0.000 0.242 172 G HA3 -0.325 3.637 3.960 0.003 0.000 0.242 172 G C 0.274 175.085 174.900 -0.148 0.000 1.364 172 G CA 0.267 45.318 45.100 -0.081 0.000 0.888 172 G HN 0.666 nan 8.290 nan 0.000 0.566 173 R N 0.470 120.762 120.500 -0.346 0.000 2.100 173 R HA 0.365 4.707 4.340 0.003 0.000 0.220 173 R C 2.063 178.342 176.300 -0.034 0.000 1.091 173 R CA 1.479 57.269 56.100 -0.517 0.000 0.986 173 R CB -0.373 29.599 30.300 -0.547 0.000 0.888 173 R HN 2.196 nan 8.270 nan 0.000 0.444 174 G N 1.507 110.298 108.800 -0.015 0.000 2.498 174 G HA2 -0.343 3.618 3.960 0.003 0.000 0.251 174 G HA3 -0.343 3.618 3.960 0.003 0.000 0.251 174 G C -0.628 174.303 174.900 0.052 0.000 1.170 174 G CA 0.058 45.187 45.100 0.048 0.000 0.944 174 G HN 0.385 nan 8.290 nan 0.000 0.567 175 D N 0.947 121.392 120.400 0.076 0.000 2.378 175 D HA 0.528 5.170 4.640 0.003 0.000 0.238 175 D C 1.669 178.008 176.300 0.065 0.000 1.180 175 D CA 1.176 55.215 54.000 0.064 0.000 0.895 175 D CB 0.785 41.627 40.800 0.071 0.000 1.192 175 D HN 1.200 nan 8.370 nan 0.000 0.438 176 A N 2.106 124.955 122.820 0.049 0.000 2.259 176 A HA -0.095 4.227 4.320 0.003 0.000 0.212 176 A C 1.117 178.730 177.584 0.048 0.000 1.178 176 A CA 1.115 53.179 52.037 0.046 0.000 0.734 176 A CB -0.323 18.698 19.000 0.034 0.000 0.774 176 A HN 0.671 nan 8.150 nan 0.000 0.481 177 E N -1.879 118.355 120.200 0.058 0.000 2.660 177 E HA 0.330 4.682 4.350 0.003 0.000 0.216 177 E C 0.871 177.531 176.600 0.099 0.000 0.986 177 E CA 0.129 56.563 56.400 0.057 0.000 1.037 177 E CB 0.372 30.096 29.700 0.040 0.000 1.041 177 E HN 0.585 nan 8.360 nan 0.000 0.480 178 G N 1.936 110.816 108.800 0.134 0.000 2.155 178 G HA2 -0.298 3.664 3.960 0.003 0.000 0.257 178 G HA3 -0.298 3.664 3.960 0.003 0.000 0.257 178 G C 0.395 175.422 174.900 0.211 0.000 0.983 178 G CA 0.639 45.868 45.100 0.215 0.000 0.676 178 G HN 0.254 nan 8.290 nan 0.000 0.528 179 T N 0.807 115.449 114.554 0.147 0.000 2.834 179 T HA 0.522 4.873 4.350 0.003 0.000 0.298 179 T C 0.472 175.260 174.700 0.146 0.000 0.966 179 T CA 0.469 62.652 62.100 0.138 0.000 1.141 179 T CB 1.150 70.072 68.868 0.090 0.000 0.905 179 T HN 0.358 nan 8.240 nan 0.000 0.535 180 I N 3.133 123.812 120.570 0.182 0.000 2.500 180 I HA 0.249 4.421 4.170 0.003 0.000 0.286 180 I C -0.149 176.082 176.117 0.190 0.000 1.063 180 I CA -0.586 60.813 61.300 0.164 0.000 1.062 180 I CB 2.182 40.278 38.000 0.160 0.000 1.223 180 I HN 0.576 nan 8.210 nan 0.000 0.435 181 E N 7.757 128.039 120.200 0.137 0.000 2.121 181 E HA 0.237 4.589 4.350 0.003 0.000 0.255 181 E C -1.731 174.944 176.600 0.125 0.000 0.906 181 E CA -1.508 54.980 56.400 0.147 0.000 0.745 181 E CB 1.259 31.019 29.700 0.100 0.000 1.155 181 E HN 0.406 nan 8.360 nan 0.000 0.424 182 P HA -0.031 nan 4.420 nan 0.000 0.242 182 P C 0.815 178.183 177.300 0.113 0.000 1.197 182 P CA 0.607 63.768 63.100 0.101 0.000 0.765 182 P CB 0.284 32.042 31.700 0.097 0.000 0.936 183 G N 1.926 110.803 108.800 0.128 0.000 2.162 183 G HA2 -0.241 3.721 3.960 0.003 0.000 0.260 183 G HA3 -0.241 3.721 3.960 0.003 0.000 0.260 183 G C 0.439 175.417 174.900 0.131 0.000 0.976 183 G CA 0.441 45.606 45.100 0.107 0.000 0.655 183 G HN 0.550 nan 8.290 nan 0.000 0.533 184 D N -0.356 120.163 120.400 0.199 0.000 2.388 184 D HA 0.396 5.038 4.640 0.003 0.000 0.221 184 D C 1.646 178.098 176.300 0.254 0.000 1.133 184 D CA 0.501 54.643 54.000 0.236 0.000 0.831 184 D CB -0.280 40.708 40.800 0.314 0.000 0.962 184 D HN 1.473 nan 8.370 nan 0.000 0.502 185 G N -0.009 108.896 108.800 0.175 0.000 2.308 185 G HA2 -0.280 3.681 3.960 0.003 0.000 0.221 185 G HA3 -0.280 3.681 3.960 0.003 0.000 0.221 185 G C -0.089 174.828 174.900 0.029 0.000 1.032 185 G CA -0.207 44.931 45.100 0.063 0.000 0.623 185 G HN 0.343 nan 8.290 nan 0.000 0.506 186 Y N 0.691 121.079 120.300 0.146 0.000 2.336 186 Y HA 0.535 5.087 4.550 0.003 0.000 0.331 186 Y C 0.802 176.737 175.900 0.059 0.000 1.211 186 Y CA -0.222 57.936 58.100 0.096 0.000 1.346 186 Y CB 1.548 40.183 38.460 0.292 0.000 1.271 186 Y HN 0.144 nan 8.280 nan 0.000 0.538 187 V N 2.088 122.006 119.914 0.006 0.000 2.680 187 V HA 0.425 4.546 4.120 0.003 0.000 0.309 187 V C -1.063 174.916 176.094 -0.192 0.000 1.052 187 V CA -1.166 61.146 62.300 0.020 0.000 0.908 187 V CB 1.427 33.248 31.823 -0.004 0.000 1.001 187 V HN 0.741 nan 8.190 nan 0.000 0.431 188 W N 1.010 122.366 121.300 0.093 0.000 3.032 188 W HA 0.687 5.348 4.660 0.003 0.000 0.341 188 W C -0.322 176.278 176.519 0.136 0.000 1.202 188 W CA -0.619 56.780 57.345 0.090 0.000 1.132 188 W CB 1.316 30.767 29.460 -0.016 0.000 1.465 188 W HN 0.494 nan 8.180 nan 0.000 0.576 189 E N 1.259 121.741 120.200 0.470 0.000 2.218 189 E HA 0.203 4.555 4.350 0.003 0.000 0.263 189 E C -1.634 175.246 176.600 0.466 0.000 0.879 189 E CA -0.956 55.664 56.400 0.367 0.000 0.762 189 E CB 1.332 31.173 29.700 0.236 0.000 1.166 189 E HN 0.449 nan 8.360 nan 0.000 0.415 190 Y N 5.401 125.897 120.300 0.327 0.000 2.442 190 Y HA 0.106 4.658 4.550 0.003 0.000 0.330 190 Y C -0.113 175.848 175.900 0.101 0.000 1.129 190 Y CA 0.361 58.573 58.100 0.187 0.000 1.365 190 Y CB 0.514 39.051 38.460 0.128 0.000 1.233 190 Y HN 0.663 nan 8.280 nan 0.000 0.529 191 L N 5.799 126.595 121.223 -0.712 0.000 2.416 191 L HA 0.282 4.624 4.340 0.003 0.000 0.188 191 L C -0.361 176.228 176.870 -0.468 0.000 1.145 191 L CA 0.245 54.871 54.840 -0.358 0.000 0.826 191 L CB 0.047 42.108 42.059 0.005 0.000 1.064 191 L HN 0.699 nan 8.230 nan 0.000 0.490 192 F N -2.166 117.327 119.950 -0.761 0.000 3.122 192 F HA 0.538 5.067 4.527 0.003 0.000 0.325 192 F C -1.136 174.674 175.800 0.017 0.000 1.162 192 F CA -1.158 56.684 58.000 -0.262 0.000 0.876 192 F CB 1.472 40.529 39.000 0.096 0.000 1.429 192 F HN -0.192 nan 8.300 nan 0.000 0.484 193 E N 1.141 121.566 120.200 0.375 0.000 2.248 193 E HA 0.599 4.950 4.350 0.003 0.000 0.267 193 E C -1.774 175.022 176.600 0.327 0.000 0.877 193 E CA -0.854 55.670 56.400 0.205 0.000 0.759 193 E CB 2.187 32.029 29.700 0.236 0.000 1.182 193 E HN 0.681 nan 8.360 nan 0.000 0.418 194 I N 6.096 126.749 120.570 0.138 0.000 2.315 194 I HA 0.303 4.475 4.170 0.003 0.000 0.291 194 I C -1.977 174.012 176.117 -0.213 0.000 1.006 194 I CA -2.261 59.084 61.300 0.075 0.000 1.265 194 I CB 1.366 39.406 38.000 0.067 0.000 1.387 194 I HN 0.383 nan 8.210 nan 0.000 0.475 195 P HA 0.141 nan 4.420 nan 0.000 0.272 195 P C -2.373 174.711 177.300 -0.360 0.000 1.223 195 P CA -1.361 61.502 63.100 -0.394 0.000 0.784 195 P CB 0.356 31.739 31.700 -0.527 0.000 0.923 196 P HA -0.209 nan 4.420 nan 0.000 0.216 196 P C 1.322 178.468 177.300 -0.256 0.000 1.153 196 P CA 1.727 64.658 63.100 -0.282 0.000 0.858 196 P CB -0.228 31.366 31.700 -0.176 0.000 0.789 197 D N -0.827 119.450 120.400 -0.204 0.000 2.178 197 D HA -0.105 4.537 4.640 0.003 0.000 0.201 197 D C 1.744 177.950 176.300 -0.158 0.000 0.980 197 D CA 1.129 55.038 54.000 -0.152 0.000 0.842 197 D CB -0.842 39.888 40.800 -0.117 0.000 0.948 197 D HN 0.061 nan 8.370 nan 0.000 0.472 198 V N 1.026 120.814 119.914 -0.211 0.000 2.323 198 V HA -0.200 3.922 4.120 0.003 0.000 0.244 198 V C 2.869 178.832 176.094 -0.219 0.000 1.041 198 V CA 1.605 63.810 62.300 -0.158 0.000 1.025 198 V CB -0.486 31.254 31.823 -0.139 0.000 0.656 198 V HN 0.209 nan 8.190 nan 0.000 0.451 199 S N 0.012 115.451 115.700 -0.435 0.000 2.365 199 S HA -0.175 4.296 4.470 0.003 0.000 0.225 199 S C 1.876 176.250 174.600 -0.375 0.000 1.039 199 S CA 1.918 59.673 58.200 -0.741 0.000 1.033 199 S CB -0.359 61.948 63.200 -1.488 0.000 0.887 199 S HN 0.492 nan 8.310 nan 0.000 0.447 200 I N 1.692 122.114 120.570 -0.246 0.000 2.252 200 I HA -0.167 4.004 4.170 0.003 0.000 0.245 200 I C 1.889 177.990 176.117 -0.027 0.000 1.102 200 I CA 1.004 62.250 61.300 -0.089 0.000 1.385 200 I CB -0.289 37.670 38.000 -0.068 0.000 1.064 200 I HN 0.286 nan 8.210 nan 0.000 0.414 201 N N 0.070 118.749 118.700 -0.034 0.000 2.415 201 N HA 0.037 4.778 4.740 0.003 0.000 0.174 201 N C 1.690 177.222 175.510 0.037 0.000 1.048 201 N CA 0.538 53.600 53.050 0.019 0.000 0.895 201 N CB 0.269 38.771 38.487 0.025 0.000 1.036 201 N HN 0.303 nan 8.380 nan 0.000 0.449 202 R N -0.144 120.365 120.500 0.015 0.000 2.250 202 R HA 0.275 4.616 4.340 0.003 0.000 0.194 202 R C 0.761 177.098 176.300 0.061 0.000 0.927 202 R CA -0.040 56.082 56.100 0.036 0.000 1.052 202 R CB -0.391 29.931 30.300 0.037 0.000 1.055 202 R HN 0.067 nan 8.270 nan 0.000 0.537 203 C N 1.566 120.902 119.300 0.061 0.000 2.403 203 C HA 0.621 5.082 4.460 0.003 0.000 0.361 203 C C 1.312 176.422 174.990 0.200 0.000 1.274 203 C CA -0.300 58.812 59.018 0.156 0.000 2.433 203 C CB 1.482 29.330 27.740 0.180 0.000 2.323 203 C HN 0.568 nan 8.230 nan 0.000 0.614 204 T N -1.362 113.349 114.554 0.262 0.000 2.669 204 T HA 0.306 4.658 4.350 0.003 0.000 0.283 204 T C 0.633 175.466 174.700 0.221 0.000 1.019 204 T CA -0.480 61.757 62.100 0.229 0.000 1.039 204 T CB 0.757 69.760 68.868 0.225 0.000 1.374 204 T HN 0.664 nan 8.240 nan 0.000 0.523 205 N N 0.308 119.101 118.700 0.155 0.000 2.459 205 N HA -0.034 4.708 4.740 0.003 0.000 0.181 205 N C 0.817 176.327 175.510 0.001 0.000 1.046 205 N CA 0.853 53.964 53.050 0.101 0.000 0.904 205 N CB -0.161 38.394 38.487 0.112 0.000 0.964 205 N HN 0.684 nan 8.380 nan 0.000 0.444 206 E N -0.766 119.406 120.200 -0.046 0.000 2.330 206 E HA 0.201 4.552 4.350 0.003 0.000 0.200 206 E C -0.480 175.880 176.600 -0.400 0.000 0.922 206 E CA 0.337 56.556 56.400 -0.302 0.000 0.935 206 E CB 0.098 29.514 29.700 -0.473 0.000 0.917 206 E HN 0.373 nan 8.360 nan 0.000 0.491 207 Y N 0.376 120.718 120.300 0.071 0.000 2.485 207 Y HA 0.496 5.047 4.550 0.003 0.000 0.345 207 Y C 0.058 176.040 175.900 0.137 0.000 0.998 207 Y CA -1.530 56.619 58.100 0.081 0.000 1.059 207 Y CB 1.607 40.102 38.460 0.059 0.000 1.234 207 Y HN -0.146 nan 8.280 nan 0.000 0.461 208 I N -0.679 120.079 120.570 0.314 0.000 2.693 208 I HA 0.778 4.950 4.170 0.003 0.000 0.303 208 I C -1.090 175.158 176.117 0.218 0.000 1.025 208 I CA -1.275 60.208 61.300 0.304 0.000 1.086 208 I CB 1.705 39.904 38.000 0.332 0.000 1.268 208 I HN 0.250 nan 8.210 nan 0.000 0.440 209 V N 4.882 124.908 119.914 0.187 0.000 2.686 209 V HA 0.326 4.447 4.120 0.003 0.000 0.295 209 V C 0.119 176.234 176.094 0.035 0.000 1.057 209 V CA -0.387 61.947 62.300 0.056 0.000 1.012 209 V CB 1.706 33.567 31.823 0.063 0.000 1.006 209 V HN 0.547 nan 8.190 nan 0.000 0.477 210 V N 6.670 126.412 119.914 -0.286 0.000 2.444 210 V HA 0.387 4.509 4.120 0.003 0.000 0.294 210 V C -2.195 173.343 176.094 -0.927 0.000 1.022 210 V CA -1.744 60.207 62.300 -0.581 0.000 0.850 210 V CB 1.949 33.465 31.823 -0.513 0.000 0.992 210 V HN 0.782 nan 8.190 nan 0.000 0.426 211 P HA 0.026 nan 4.420 nan 0.000 0.268 211 P C -0.539 176.169 177.300 -0.986 0.000 1.205 211 P CA -0.265 62.009 63.100 -1.377 0.000 0.771 211 P CB 0.642 30.953 31.700 -2.314 0.000 0.858 212 W N 3.545 124.478 121.300 -0.613 0.000 2.137 212 W HA 0.110 4.772 4.660 0.004 0.000 0.344 212 W C -1.168 175.132 176.519 -0.366 0.000 1.286 212 W CA -1.420 55.646 57.345 -0.464 0.000 1.240 212 W CB -1.070 28.129 29.460 -0.434 0.000 1.141 212 W HN 0.453 nan 8.180 nan 0.000 0.579 213 P HA -0.283 nan 4.420 nan 0.000 0.215 213 P C 1.419 178.712 177.300 -0.011 0.000 1.157 213 P CA 1.919 65.040 63.100 0.036 0.000 0.874 213 P CB 0.264 32.058 31.700 0.157 0.000 0.790 214 E N 0.294 120.515 120.200 0.034 0.000 2.051 214 E HA -0.216 4.135 4.350 0.003 0.000 0.192 214 E C 1.947 178.503 176.600 -0.074 0.000 0.991 214 E CA 1.648 58.036 56.400 -0.021 0.000 0.799 214 E CB -0.785 28.927 29.700 0.019 0.000 0.748 214 E HN 0.397 nan 8.360 nan 0.000 0.449 215 E N -0.155 120.030 120.200 -0.025 0.000 2.268 215 E HA -0.175 4.176 4.350 0.003 0.000 0.195 215 E C 1.986 178.525 176.600 -0.102 0.000 0.995 215 E CA 0.827 57.219 56.400 -0.015 0.000 0.836 215 E CB -0.250 29.495 29.700 0.074 0.000 0.763 215 E HN 0.268 nan 8.360 nan 0.000 0.491 216 L N 1.558 122.622 121.223 -0.265 0.000 2.068 216 L HA -0.007 4.335 4.340 0.003 0.000 0.204 216 L C 2.373 178.995 176.870 -0.415 0.000 1.076 216 L CA 1.802 56.413 54.840 -0.382 0.000 0.753 216 L CB -0.436 41.318 42.059 -0.508 0.000 0.910 216 L HN -0.010 nan 8.230 nan 0.000 0.439 217 K N -0.722 119.292 120.400 -0.644 0.000 2.147 217 K HA -0.242 4.079 4.320 0.003 0.000 0.205 217 K C 2.029 178.319 176.600 -0.517 0.000 1.049 217 K CA 1.455 57.083 56.287 -1.098 0.000 0.936 217 K CB 0.072 32.008 32.500 -0.940 0.000 0.722 217 K HN 0.319 nan 8.250 nan 0.000 0.446 218 E N 1.134 121.169 120.200 -0.275 0.000 2.047 218 E HA -0.151 4.200 4.350 0.003 0.000 0.191 218 E C -0.186 176.366 176.600 -0.080 0.000 0.987 218 E CA 1.386 57.703 56.400 -0.139 0.000 0.799 218 E CB 0.146 29.805 29.700 -0.067 0.000 0.752 218 E HN 0.143 nan 8.360 nan 0.000 0.449 219 D N -1.431 118.958 120.400 -0.018 0.000 2.405 219 D HA 0.218 4.860 4.640 0.003 0.000 0.264 219 D C -2.271 174.125 176.300 0.160 0.000 1.240 219 D CA -2.059 51.975 54.000 0.058 0.000 0.893 219 D CB 1.224 42.074 40.800 0.084 0.000 1.198 219 D HN -0.092 nan 8.370 nan 0.000 0.514 220 P HA -0.068 nan 4.420 nan 0.000 0.217 220 P C 1.317 178.797 177.300 0.300 0.000 1.150 220 P CA 1.028 64.286 63.100 0.264 0.000 0.832 220 P CB 0.400 32.240 31.700 0.233 0.000 0.787 221 T N -0.317 114.340 114.554 0.170 0.000 2.788 221 T HA -0.186 4.165 4.350 0.003 0.000 0.268 221 T C 1.870 176.613 174.700 0.072 0.000 1.044 221 T CA 1.445 63.618 62.100 0.121 0.000 1.139 221 T CB -0.566 68.336 68.868 0.056 0.000 0.867 221 T HN 0.060 nan 8.240 nan 0.000 0.454 222 R N 0.132 120.643 120.500 0.018 0.000 2.139 222 R HA -0.137 4.204 4.340 0.003 0.000 0.243 222 R C 0.788 176.847 176.300 -0.402 0.000 1.145 222 R CA 1.487 57.459 56.100 -0.212 0.000 0.976 222 R CB -0.333 29.812 30.300 -0.260 0.000 0.866 222 R HN 0.521 nan 8.270 nan 0.000 0.449 223 W N -0.340 121.022 121.300 0.104 0.000 3.067 223 W HA 0.451 5.112 4.660 0.002 0.000 0.417 223 W C 0.743 177.446 176.519 0.307 0.000 1.029 223 W CA -0.109 57.343 57.345 0.179 0.000 1.992 223 W CB 0.184 29.703 29.460 0.098 0.000 1.122 223 W HN 0.255 nan 8.180 nan 0.000 0.681 224 G N 0.753 109.764 108.800 0.352 0.000 2.341 224 G HA2 -0.412 3.549 3.960 0.003 0.000 0.292 224 G HA3 -0.412 3.549 3.960 0.003 0.000 0.292 224 G C 0.198 175.415 174.900 0.529 0.000 1.021 224 G CA 0.844 46.163 45.100 0.364 0.000 0.905 224 G HN 0.539 nan 8.290 nan 0.000 0.508 225 Y N -0.146 120.355 120.300 0.334 0.000 2.481 225 Y HA 0.144 4.696 4.550 0.003 0.000 0.247 225 Y C 2.381 178.439 175.900 0.264 0.000 1.151 225 Y CA 0.581 58.880 58.100 0.330 0.000 1.238 225 Y CB 0.439 39.092 38.460 0.322 0.000 1.179 225 Y HN 0.442 nan 8.280 nan 0.000 0.524 226 E N -0.421 119.945 120.200 0.276 0.000 2.331 226 E HA -0.235 4.116 4.350 0.003 0.000 0.199 226 E C 0.188 176.854 176.600 0.109 0.000 1.008 226 E CA 1.478 57.978 56.400 0.167 0.000 0.843 226 E CB -0.114 29.656 29.700 0.117 0.000 0.761 226 E HN 0.415 nan 8.360 nan 0.000 0.507 227 D N 0.696 121.153 120.400 0.095 0.000 2.363 227 D HA 0.064 4.706 4.640 0.003 0.000 0.214 227 D C 0.079 176.412 176.300 0.054 0.000 1.093 227 D CA -0.190 53.855 54.000 0.074 0.000 0.837 227 D CB -0.308 40.529 40.800 0.060 0.000 0.948 227 D HN 0.220 nan 8.370 nan 0.000 0.507 228 N N 0.228 118.898 118.700 -0.049 0.000 2.415 228 N HA 0.028 4.770 4.740 0.003 0.000 0.248 228 N C 0.396 176.013 175.510 0.179 0.000 1.271 228 N CA 0.119 53.086 53.050 -0.138 0.000 0.913 228 N CB 0.655 38.712 38.487 -0.716 0.000 1.129 228 N HN -0.148 nan 8.380 nan 0.000 0.444 229 L N 0.941 122.235 121.223 0.120 0.000 3.128 229 L HA 0.154 4.496 4.340 0.003 0.000 0.277 229 L C 1.876 178.589 176.870 -0.262 0.000 1.171 229 L CA 0.381 55.258 54.840 0.062 0.000 1.008 229 L CB -0.404 41.662 42.059 0.011 0.000 1.442 229 L HN 0.912 nan 8.230 nan 0.000 0.584 230 T N -2.861 111.613 114.554 -0.133 0.000 3.007 230 T HA -0.185 4.166 4.350 0.003 0.000 0.270 230 T C 1.762 176.293 174.700 -0.282 0.000 1.107 230 T CA 0.806 62.795 62.100 -0.184 0.000 1.118 230 T CB -0.565 68.272 68.868 -0.052 0.000 0.889 230 T HN 0.526 nan 8.240 nan 0.000 0.506 231 W N 1.734 122.857 121.300 -0.295 0.000 2.387 231 W HA -0.082 4.580 4.660 0.003 0.000 0.272 231 W C 1.253 177.601 176.519 -0.285 0.000 1.224 231 W CA 0.563 57.599 57.345 -0.516 0.000 1.210 231 W CB -1.010 27.745 29.460 -1.174 0.000 1.125 231 W HN 0.347 nan 8.180 nan 0.000 0.572 232 Q N 0.984 119.992 119.800 -1.320 0.000 2.443 232 Q HA -0.199 4.143 4.340 0.003 0.000 0.213 232 Q C 2.330 178.044 176.000 -0.476 0.000 0.982 232 Q CA 2.096 57.233 55.803 -1.110 0.000 0.894 232 Q CB -0.032 28.071 28.738 -1.058 0.000 0.947 232 Q HN 0.590 nan 8.270 nan 0.000 0.480 233 Q N -1.460 118.141 119.800 -0.331 0.000 2.181 233 Q HA -0.033 4.309 4.340 0.003 0.000 0.244 233 Q C 0.377 176.299 176.000 -0.130 0.000 0.745 233 Q CA 0.786 56.475 55.803 -0.190 0.000 0.934 233 Q CB 0.103 28.741 28.738 -0.166 0.000 1.220 233 Q HN 0.306 nan 8.270 nan 0.000 0.478 234 D N 0.808 121.133 120.400 -0.125 0.000 2.369 234 D HA 0.047 4.688 4.640 0.003 0.000 0.211 234 D C -0.133 176.153 176.300 -0.024 0.000 1.077 234 D CA 0.337 54.293 54.000 -0.074 0.000 0.842 234 D CB 0.016 40.792 40.800 -0.040 0.000 0.947 234 D HN 0.111 nan 8.370 nan 0.000 0.509 235 D N -0.484 119.906 120.400 -0.017 0.000 2.692 235 D HA -0.293 4.349 4.640 0.003 0.000 0.233 235 D C -0.645 175.788 176.300 0.222 0.000 1.172 235 D CA 0.504 54.567 54.000 0.104 0.000 0.636 235 D CB -1.508 39.384 40.800 0.152 0.000 1.028 235 D HN 0.267 nan 8.370 nan 0.000 0.419 236 F N -3.550 116.545 119.950 0.242 0.000 2.953 236 F HA -0.196 4.333 4.527 0.003 0.000 0.292 236 F C 1.661 177.494 175.800 0.056 0.000 0.747 236 F CA 0.784 58.875 58.000 0.151 0.000 1.222 236 F CB -1.694 37.353 39.000 0.079 0.000 1.457 236 F HN 0.324 nan 8.300 nan 0.000 0.383 237 G N 0.632 109.546 108.800 0.190 0.000 3.401 237 G HA2 0.281 4.243 3.960 0.003 0.000 0.251 237 G HA3 0.281 4.243 3.960 0.003 0.000 0.251 237 G C 1.040 176.048 174.900 0.179 0.000 0.960 237 G CA 0.077 45.322 45.100 0.243 0.000 1.900 237 G HN 0.351 nan 8.290 nan 0.000 0.645 238 L N 1.871 123.104 121.223 0.017 0.000 2.191 238 L HA -0.045 4.297 4.340 0.003 0.000 0.212 238 L C 2.628 179.423 176.870 -0.124 0.000 1.103 238 L CA 1.563 56.350 54.840 -0.088 0.000 0.769 238 L CB -0.265 41.580 42.059 -0.357 0.000 0.908 238 L HN 0.576 nan 8.230 nan 0.000 0.438 239 I N -3.879 116.582 120.570 -0.181 0.000 2.361 239 I HA -0.271 3.901 4.170 0.003 0.000 0.251 239 I C 2.040 178.049 176.117 -0.181 0.000 1.133 239 I CA 1.460 62.595 61.300 -0.275 0.000 1.413 239 I CB -1.003 36.745 38.000 -0.421 0.000 1.073 239 I HN 0.127 nan 8.210 nan 0.000 0.424 240 Y N 1.440 121.711 120.300 -0.050 0.000 2.286 240 Y HA 0.027 4.578 4.550 0.003 0.000 0.293 240 Y C 2.839 178.742 175.900 0.005 0.000 1.124 240 Y CA 0.954 59.051 58.100 -0.005 0.000 1.178 240 Y CB -0.345 38.123 38.460 0.014 0.000 1.010 240 Y HN -0.036 nan 8.280 nan 0.000 0.536 241 R N -0.219 120.379 120.500 0.164 0.000 2.096 241 R HA -0.117 4.224 4.340 0.003 0.000 0.235 241 R C 1.878 178.232 176.300 0.089 0.000 1.127 241 R CA 1.820 57.988 56.100 0.113 0.000 0.968 241 R CB -0.493 29.869 30.300 0.103 0.000 0.861 241 R HN 0.362 nan 8.270 nan 0.000 0.440 242 V N -1.855 118.093 119.914 0.057 0.000 3.596 242 V HA 0.211 4.332 4.120 0.003 0.000 0.289 242 V C 0.025 176.143 176.094 0.039 0.000 1.336 242 V CA -0.151 62.185 62.300 0.059 0.000 1.137 242 V CB -0.409 31.454 31.823 0.067 0.000 0.966 242 V HN 0.245 nan 8.190 nan 0.000 0.428 243 K N 0.052 120.468 120.400 0.028 0.000 3.117 243 K HA -0.151 4.171 4.320 0.003 0.000 0.269 243 K C 0.480 177.067 176.600 -0.021 0.000 1.098 243 K CA 0.549 56.848 56.287 0.020 0.000 0.785 243 K CB -2.055 30.478 32.500 0.054 0.000 1.242 243 K HN 0.983 nan 8.250 nan 0.000 0.491 244 A N 1.779 124.543 122.820 -0.093 0.000 2.450 244 A HA 0.326 4.648 4.320 0.003 0.000 0.255 244 A C 0.815 178.323 177.584 -0.126 0.000 1.096 244 A CA 0.494 52.455 52.037 -0.126 0.000 0.778 244 A CB -0.048 18.806 19.000 -0.243 0.000 1.031 244 A HN 0.586 nan 8.150 nan 0.000 0.494 245 N N -0.289 118.382 118.700 -0.048 0.000 2.110 245 N HA 0.134 4.876 4.740 0.003 0.000 0.230 245 N C -0.659 174.932 175.510 0.134 0.000 1.353 245 N CA -0.039 53.021 53.050 0.016 0.000 0.807 245 N CB 0.635 39.162 38.487 0.067 0.000 1.244 245 N HN 0.290 nan 8.380 nan 0.000 0.504 246 T N 0.957 115.552 114.554 0.068 0.000 2.841 246 T HA 0.518 4.870 4.350 0.003 0.000 0.283 246 T C -0.613 174.118 174.700 0.051 0.000 1.000 246 T CA -0.435 61.735 62.100 0.117 0.000 0.977 246 T CB 1.693 70.579 68.868 0.032 0.000 0.979 246 T HN 0.071 nan 8.240 nan 0.000 0.446 247 I N 2.492 123.171 120.570 0.182 0.000 2.404 247 I HA 0.492 4.664 4.170 0.003 0.000 0.293 247 I C 0.149 176.281 176.117 0.024 0.000 0.992 247 I CA -0.852 60.520 61.300 0.121 0.000 1.149 247 I CB 1.805 39.985 38.000 0.301 0.000 1.315 247 I HN 0.314 nan 8.210 nan 0.000 0.446 248 R N 5.710 126.169 120.500 -0.068 0.000 2.343 248 R HA 0.466 4.808 4.340 0.003 0.000 0.320 248 R C -1.500 174.777 176.300 -0.038 0.000 0.956 248 R CA -0.527 55.528 56.100 -0.075 0.000 0.836 248 R CB 0.936 31.138 30.300 -0.162 0.000 1.151 248 R HN 0.289 nan 8.270 nan 0.000 0.450 249 F N 3.288 123.098 119.950 -0.233 0.000 2.420 249 F HA 0.256 4.785 4.527 0.002 0.000 0.352 249 F C 0.629 176.311 175.800 -0.198 0.000 1.108 249 F CA -0.289 57.585 58.000 -0.210 0.000 1.162 249 F CB 1.338 40.159 39.000 -0.298 0.000 1.118 249 F HN 0.313 nan 8.300 nan 0.000 0.510 250 K N 3.123 123.482 120.400 -0.068 0.000 2.724 250 K HA 0.644 4.966 4.320 0.003 0.000 0.198 250 K C -0.869 175.526 176.600 -0.342 0.000 1.099 250 K CA -0.080 56.092 56.287 -0.193 0.000 1.025 250 K CB 0.351 32.773 32.500 -0.130 0.000 1.509 250 K HN 0.610 nan 8.250 nan 0.000 0.564 251 A N 1.460 124.084 122.820 -0.326 0.000 2.330 251 A HA 0.774 5.096 4.320 0.003 0.000 0.329 251 A C -1.375 175.929 177.584 -0.466 0.000 1.135 251 A CA -0.523 51.330 52.037 -0.307 0.000 0.817 251 A CB 0.591 19.559 19.000 -0.053 0.000 1.269 251 A HN 0.386 nan 8.150 nan 0.000 0.469 252 Y N -0.550 119.769 120.300 0.032 0.000 2.499 252 Y HA 0.555 5.106 4.550 0.002 0.000 0.347 252 Y C -0.296 175.610 175.900 0.010 0.000 0.987 252 Y CA -0.739 57.376 58.100 0.025 0.000 1.044 252 Y CB 1.968 40.449 38.460 0.033 0.000 1.245 252 Y HN 0.480 nan 8.280 nan 0.000 0.461 253 L N 3.216 124.540 121.223 0.168 0.000 2.277 253 L HA 0.323 4.664 4.340 0.003 0.000 0.284 253 L C -0.795 176.182 176.870 0.178 0.000 1.028 253 L CA -0.469 54.408 54.840 0.061 0.000 0.835 253 L CB 0.797 42.724 42.059 -0.220 0.000 1.215 253 L HN 0.584 nan 8.230 nan 0.000 0.425 254 D N 1.325 121.858 120.400 0.221 0.000 2.317 254 D HA 0.084 4.725 4.640 0.003 0.000 0.234 254 D C 1.206 177.456 176.300 -0.085 0.000 1.112 254 D CA -0.220 53.852 54.000 0.120 0.000 0.840 254 D CB 1.608 42.501 40.800 0.154 0.000 1.078 254 D HN 0.501 nan 8.370 nan 0.000 0.486 255 S N 1.903 117.330 115.700 -0.455 0.000 2.528 255 S HA -0.138 4.334 4.470 0.003 0.000 0.244 255 S C 1.947 176.091 174.600 -0.761 0.000 0.982 255 S CA 0.355 57.836 58.200 -1.199 0.000 0.953 255 S CB -0.250 62.568 63.200 -0.637 0.000 0.754 255 S HN 0.366 nan 8.310 nan 0.000 0.529 256 V N 0.540 120.242 119.914 -0.354 0.000 2.332 256 V HA -0.196 3.925 4.120 0.003 0.000 0.248 256 V C 2.024 177.936 176.094 -0.303 0.000 1.055 256 V CA 1.813 63.947 62.300 -0.278 0.000 1.038 256 V CB -1.008 30.671 31.823 -0.240 0.000 0.651 256 V HN 0.573 nan 8.190 nan 0.000 0.450 257 Y N -0.096 120.021 120.300 -0.305 0.000 2.583 257 Y HA 0.075 4.626 4.550 0.003 0.000 0.293 257 Y C 1.011 176.860 175.900 -0.085 0.000 1.157 257 Y CA 0.155 58.048 58.100 -0.345 0.000 1.315 257 Y CB -0.156 37.778 38.460 -0.876 0.000 1.021 257 Y HN 0.500 nan 8.280 nan 0.000 0.536 258 F N -2.678 117.301 119.950 0.048 0.000 2.627 258 F HA 0.499 5.028 4.527 0.002 0.000 0.344 258 F C -2.512 173.350 175.800 0.103 0.000 1.505 258 F CA -3.061 55.016 58.000 0.128 0.000 1.111 258 F CB 0.076 39.247 39.000 0.284 0.000 1.585 258 F HN -0.293 nan 8.300 nan 0.000 0.582 259 P HA -0.212 nan 4.420 nan 0.000 0.222 259 P C 1.128 178.457 177.300 0.049 0.000 1.147 259 P CA 1.596 64.659 63.100 -0.061 0.000 0.790 259 P CB 0.302 31.961 31.700 -0.069 0.000 0.780 260 E N 1.039 121.310 120.200 0.117 0.000 2.150 260 E HA -0.126 4.226 4.350 0.003 0.000 0.193 260 E C 1.804 178.502 176.600 0.164 0.000 0.985 260 E CA 1.484 57.959 56.400 0.125 0.000 0.814 260 E CB -1.223 28.554 29.700 0.128 0.000 0.752 260 E HN 0.220 nan 8.360 nan 0.000 0.466 261 A N 1.018 124.003 122.820 0.275 0.000 2.218 261 A HA 0.433 4.755 4.320 0.003 0.000 0.209 261 A C 2.016 179.777 177.584 0.295 0.000 1.168 261 A CA 0.604 52.833 52.037 0.320 0.000 0.804 261 A CB -0.084 19.203 19.000 0.478 0.000 0.834 261 A HN 0.293 nan 8.150 nan 0.000 0.482 262 A N -0.019 122.923 122.820 0.203 0.000 2.411 262 A HA 0.508 4.829 4.320 0.003 0.000 0.251 262 A C 0.551 178.180 177.584 0.075 0.000 1.317 262 A CA -0.481 51.624 52.037 0.114 0.000 0.904 262 A CB -0.720 18.276 19.000 -0.007 0.000 0.993 262 A HN 0.436 nan 8.150 nan 0.000 0.504 263 L N -0.413 120.863 121.223 0.088 0.000 2.605 263 L HA -0.063 4.278 4.340 0.003 0.000 0.296 263 L C -1.174 175.723 176.870 0.044 0.000 1.255 263 L CA -0.814 54.061 54.840 0.059 0.000 0.879 263 L CB 0.189 42.285 42.059 0.061 0.000 1.124 263 L HN 0.187 nan 8.230 nan 0.000 0.507 264 P HA -0.151 nan 4.420 nan 0.000 0.219 264 P C 0.664 177.977 177.300 0.022 0.000 1.144 264 P CA 1.344 64.456 63.100 0.020 0.000 0.806 264 P CB 0.219 31.927 31.700 0.013 0.000 0.771 265 G N -1.454 107.362 108.800 0.026 0.000 5.102 265 G HA2 0.118 4.080 3.960 0.003 0.000 0.212 265 G HA3 0.118 4.080 3.960 0.003 0.000 0.212 265 G C -0.242 174.675 174.900 0.028 0.000 0.832 265 G CA -0.444 44.670 45.100 0.023 0.000 0.718 265 G HN 0.227 nan 8.290 nan 0.000 0.506 266 N N -0.641 118.086 118.700 0.044 0.000 2.290 266 N HA 0.259 5.000 4.740 0.003 0.000 0.269 266 N C 0.880 176.411 175.510 0.036 0.000 1.295 266 N CA -0.274 52.807 53.050 0.052 0.000 0.932 266 N CB 0.860 39.401 38.487 0.089 0.000 1.128 266 N HN -0.161 nan 8.380 nan 0.000 0.532 267 K N -1.229 119.192 120.400 0.034 0.000 2.358 267 K HA 0.265 4.587 4.320 0.003 0.000 0.200 267 K C 0.640 177.240 176.600 -0.000 0.000 1.030 267 K CA 0.343 56.632 56.287 0.003 0.000 1.097 267 K CB -0.365 32.125 32.500 -0.018 0.000 0.862 267 K HN 0.854 nan 8.250 nan 0.000 0.534 268 G N 2.098 110.930 108.800 0.053 0.000 2.698 268 G HA2 -0.279 3.683 3.960 0.003 0.000 0.233 268 G HA3 -0.279 3.683 3.960 0.003 0.000 0.233 268 G C -0.407 174.567 174.900 0.125 0.000 1.352 268 G CA -0.160 44.979 45.100 0.064 0.000 0.879 268 G HN 0.244 nan 8.290 nan 0.000 0.567 269 F N -1.813 118.185 119.950 0.080 0.000 2.579 269 F HA 0.928 5.458 4.527 0.003 0.000 0.324 269 F C 0.829 176.664 175.800 0.059 0.000 1.058 269 F CA -1.485 56.558 58.000 0.072 0.000 0.944 269 F CB 1.858 40.978 39.000 0.200 0.000 1.245 269 F HN 0.475 nan 8.300 nan 0.000 0.477 270 R N -0.317 120.336 120.500 0.254 0.000 2.541 270 R HA 0.258 4.599 4.340 0.003 0.000 0.332 270 R C -0.646 175.920 176.300 0.442 0.000 0.951 270 R CA -0.259 56.000 56.100 0.265 0.000 1.136 270 R CB 0.857 31.204 30.300 0.078 0.000 1.449 270 R HN 0.681 nan 8.270 nan 0.000 0.531 271 Q N 0.733 120.771 119.800 0.397 0.000 2.365 271 Q HA 0.488 4.830 4.340 0.003 0.000 0.269 271 Q C -1.048 175.091 176.000 0.231 0.000 1.061 271 Q CA -0.805 55.174 55.803 0.293 0.000 0.816 271 Q CB 2.739 31.571 28.738 0.156 0.000 1.325 271 Q HN -0.078 nan 8.270 nan 0.000 0.446 272 I N 1.302 121.981 120.570 0.183 0.000 2.769 272 I HA 0.497 4.668 4.170 0.003 0.000 0.298 272 I C -0.353 175.837 176.117 0.122 0.000 1.128 272 I CA -0.452 60.932 61.300 0.141 0.000 1.031 272 I CB 1.947 40.063 38.000 0.194 0.000 1.235 272 I HN 0.739 nan 8.210 nan 0.000 0.423 273 S N 5.861 121.616 115.700 0.092 0.000 2.550 273 S HA 0.744 5.216 4.470 0.003 0.000 0.270 273 S C -1.673 172.994 174.600 0.111 0.000 1.145 273 S CA -0.752 57.517 58.200 0.115 0.000 0.852 273 S CB 2.087 65.279 63.200 -0.013 0.000 1.119 273 S HN 0.299 nan 8.310 nan 0.000 0.465 274 I N 2.572 123.255 120.570 0.188 0.000 2.404 274 I HA 0.524 4.695 4.170 0.003 0.000 0.293 274 I C -0.717 175.506 176.117 0.178 0.000 0.992 274 I CA -0.805 60.597 61.300 0.170 0.000 1.149 274 I CB 1.297 39.435 38.000 0.229 0.000 1.315 274 I HN 0.726 nan 8.210 nan 0.000 0.446 275 I N 5.074 125.752 120.570 0.181 0.000 2.498 275 I HA 0.307 4.479 4.170 0.003 0.000 0.290 275 I C 0.083 176.345 176.117 0.241 0.000 1.032 275 I CA -0.495 60.911 61.300 0.177 0.000 1.073 275 I CB 2.496 40.559 38.000 0.104 0.000 1.251 275 I HN 0.562 nan 8.210 nan 0.000 0.426 276 T N 1.210 115.891 114.554 0.211 0.000 2.824 276 T HA 0.379 4.731 4.350 0.003 0.000 0.280 276 T C 0.213 175.009 174.700 0.159 0.000 0.995 276 T CA -0.697 61.526 62.100 0.206 0.000 1.009 276 T CB 1.179 70.155 68.868 0.181 0.000 0.955 276 T HN 0.623 nan 8.240 nan 0.000 0.452 277 N N 1.277 120.075 118.700 0.163 0.000 2.725 277 N HA -0.100 4.642 4.740 0.003 0.000 0.251 277 N C -2.430 173.109 175.510 0.049 0.000 1.031 277 N CA 0.505 53.618 53.050 0.105 0.000 0.720 277 N CB -1.196 37.333 38.487 0.070 0.000 0.930 277 N HN 0.635 nan 8.380 nan 0.000 0.543 278 P HA 0.191 nan 4.420 nan 0.000 0.274 278 P C 0.332 177.544 177.300 -0.146 0.000 1.237 278 P CA -0.254 62.805 63.100 -0.069 0.000 0.793 278 P CB 1.012 32.620 31.700 -0.154 0.000 0.977 279 L N 0.695 121.838 121.223 -0.134 0.000 2.334 279 L HA 0.399 4.741 4.340 0.003 0.000 0.272 279 L C 1.080 177.827 176.870 -0.204 0.000 1.020 279 L CA -0.971 53.783 54.840 -0.143 0.000 0.812 279 L CB 0.928 42.933 42.059 -0.090 0.000 1.264 279 L HN 0.342 nan 8.230 nan 0.000 0.439 280 E N 0.754 120.849 120.200 -0.175 0.000 2.390 280 E HA 0.324 4.676 4.350 0.003 0.000 0.261 280 E C -0.184 176.359 176.600 -0.094 0.000 1.076 280 E CA -0.517 55.790 56.400 -0.155 0.000 0.905 280 E CB 1.149 30.821 29.700 -0.046 0.000 0.984 280 E HN 0.647 nan 8.360 nan 0.000 0.427 281 A N 3.052 125.830 122.820 -0.069 0.000 2.507 281 A HA 0.042 4.363 4.320 0.003 0.000 0.235 281 A C -0.124 177.436 177.584 -0.041 0.000 1.070 281 A CA 0.512 52.515 52.037 -0.056 0.000 0.768 281 A CB 0.297 19.278 19.000 -0.032 0.000 1.011 281 A HN 0.505 nan 8.150 nan 0.000 0.502 282 K N 0.433 120.801 120.400 -0.053 0.000 2.318 282 K HA 0.563 4.885 4.320 0.003 0.000 0.249 282 K C 0.883 177.437 176.600 -0.076 0.000 0.942 282 K CA -0.166 56.096 56.287 -0.041 0.000 0.808 282 K CB 2.052 34.533 32.500 -0.032 0.000 1.189 282 K HN 0.656 nan 8.250 nan 0.000 0.428 283 A N 1.685 124.467 122.820 -0.063 0.000 1.898 283 A HA -0.065 4.257 4.320 0.003 0.000 0.216 283 A C 0.040 177.307 177.584 -0.527 0.000 1.181 283 A CA 1.389 53.314 52.037 -0.186 0.000 0.620 283 A CB -0.389 18.616 19.000 0.008 0.000 0.819 283 A HN 0.728 nan 8.150 nan 0.000 0.442 284 H N -2.338 116.722 119.070 -0.016 0.000 2.782 284 H HA 0.316 4.874 4.556 0.002 0.000 0.347 284 H C -2.038 173.275 175.328 -0.025 0.000 1.038 284 H CA -1.437 54.599 56.048 -0.019 0.000 1.255 284 H CB 1.590 31.343 29.762 -0.015 0.000 1.623 284 H HN -0.041 nan 8.280 nan 0.000 0.525 285 P HA -0.278 nan 4.420 nan 0.000 0.218 285 P C 0.945 178.256 177.300 0.019 0.000 1.146 285 P CA 1.286 64.390 63.100 0.006 0.000 0.820 285 P CB 0.628 32.322 31.700 -0.011 0.000 0.778 286 N N -0.218 118.511 118.700 0.048 0.000 2.396 286 N HA -0.050 4.691 4.740 0.003 0.000 0.180 286 N C 0.232 175.757 175.510 0.024 0.000 1.028 286 N CA 0.556 53.622 53.050 0.027 0.000 0.893 286 N CB -0.429 38.071 38.487 0.021 0.000 0.967 286 N HN 0.129 nan 8.380 nan 0.000 0.440 287 D N 1.566 121.993 120.400 0.045 0.000 2.390 287 D HA 0.045 4.687 4.640 0.003 0.000 0.236 287 D C -2.031 174.277 176.300 0.014 0.000 1.189 287 D CA -0.696 53.325 54.000 0.034 0.000 0.887 287 D CB 0.110 40.941 40.800 0.053 0.000 1.198 287 D HN 0.231 nan 8.370 nan 0.000 0.444 288 P HA 0.041 nan 4.420 nan 0.000 0.271 288 P C -0.313 176.988 177.300 0.001 0.000 1.218 288 P CA -0.458 62.645 63.100 0.005 0.000 0.780 288 P CB 0.614 32.318 31.700 0.006 0.000 0.901 289 N N 1.197 119.895 118.700 -0.004 0.000 2.483 289 N HA 0.156 4.897 4.740 0.003 0.000 0.264 289 N C -0.385 175.122 175.510 -0.005 0.000 1.197 289 N CA 0.056 53.099 53.050 -0.011 0.000 0.927 289 N CB 0.395 38.874 38.487 -0.014 0.000 1.065 289 N HN 0.157 nan 8.380 nan 0.000 0.461 290 V N 2.911 122.820 119.914 -0.009 0.000 2.444 290 V HA 0.207 4.329 4.120 0.003 0.000 0.294 290 V C 0.358 176.448 176.094 -0.008 0.000 1.022 290 V CA -1.041 61.261 62.300 0.002 0.000 0.850 290 V CB 1.743 33.575 31.823 0.015 0.000 0.992 290 V HN 0.390 nan 8.190 nan 0.000 0.426 291 K N 3.304 123.709 120.400 0.010 0.000 2.416 291 K HA 0.392 4.713 4.320 0.003 0.000 0.283 291 K C 0.399 177.016 176.600 0.028 0.000 1.037 291 K CA 0.127 56.422 56.287 0.014 0.000 0.995 291 K CB 1.264 33.789 32.500 0.042 0.000 0.938 291 K HN 0.866 nan 8.250 nan 0.000 0.475 292 A N 3.841 126.629 122.820 -0.053 0.000 2.454 292 A HA 0.082 4.403 4.320 0.003 0.000 0.260 292 A C 0.434 178.172 177.584 0.255 0.000 1.106 292 A CA 0.107 52.098 52.037 -0.077 0.000 0.780 292 A CB 0.056 18.607 19.000 -0.749 0.000 1.044 292 A HN 0.795 nan 8.150 nan 0.000 0.498 293 E N 1.563 122.011 120.200 0.413 0.000 2.676 293 E HA 0.050 4.402 4.350 0.003 0.000 0.225 293 E C -0.168 176.653 176.600 0.368 0.000 0.944 293 E CA -0.155 56.474 56.400 0.381 0.000 1.156 293 E CB 0.534 30.354 29.700 0.201 0.000 1.117 293 E HN 0.703 nan 8.360 nan 0.000 0.523 294 K N 1.087 121.744 120.400 0.428 0.000 2.149 294 K HA 0.081 4.403 4.320 0.003 0.000 0.245 294 K C 0.363 177.075 176.600 0.186 0.000 1.024 294 K CA -0.183 56.174 56.287 0.116 0.000 0.899 294 K CB 0.552 32.864 32.500 -0.313 0.000 1.038 294 K HN -0.098 nan 8.250 nan 0.000 0.496 295 D N -0.376 120.079 120.400 0.092 0.000 2.317 295 D HA -0.060 4.582 4.640 0.003 0.000 0.211 295 D C -0.192 176.191 176.300 0.137 0.000 0.966 295 D CA 1.265 55.327 54.000 0.102 0.000 0.876 295 D CB 0.057 40.911 40.800 0.090 0.000 0.927 295 D HN 0.347 nan 8.370 nan 0.000 0.519 296 Y N -0.982 119.276 120.300 -0.070 0.000 2.597 296 Y HA 0.414 4.965 4.550 0.001 0.000 0.340 296 Y C -1.848 173.950 175.900 -0.168 0.000 1.097 296 Y CA -1.114 56.944 58.100 -0.070 0.000 1.037 296 Y CB 1.531 39.840 38.460 -0.252 0.000 1.305 296 Y HN -0.288 nan 8.280 nan 0.000 0.463 297 Y N 2.650 122.424 120.300 -0.877 0.000 2.436 297 Y HA 0.180 4.733 4.550 0.005 0.000 0.327 297 Y C -0.920 174.562 175.900 -0.696 0.000 1.138 297 Y CA -1.324 56.459 58.100 -0.528 0.000 1.042 297 Y CB 1.566 39.816 38.460 -0.349 0.000 1.302 297 Y HN 0.580 nan 8.280 nan 0.000 0.439 298 D N 4.954 125.306 120.400 -0.080 0.000 2.351 298 D HA 0.138 4.780 4.640 0.003 0.000 0.251 298 D C -1.868 174.419 176.300 -0.021 0.000 1.137 298 D CA -1.579 52.424 54.000 0.005 0.000 0.879 298 D CB 2.036 42.922 40.800 0.145 0.000 1.181 298 D HN 0.258 nan 8.370 nan 0.000 0.448 299 P HA -0.254 nan 4.420 nan 0.000 0.219 299 P C 1.045 178.390 177.300 0.075 0.000 1.161 299 P CA 1.838 64.918 63.100 -0.033 0.000 0.909 299 P CB -0.013 31.647 31.700 -0.066 0.000 0.793 300 E N -0.988 119.245 120.200 0.056 0.000 2.331 300 E HA -0.195 4.157 4.350 0.003 0.000 0.199 300 E C 0.738 177.366 176.600 0.047 0.000 1.008 300 E CA 1.088 57.519 56.400 0.052 0.000 0.843 300 E CB -0.834 28.888 29.700 0.037 0.000 0.761 300 E HN 0.274 nan 8.360 nan 0.000 0.507 301 D N 0.644 121.085 120.400 0.069 0.000 2.319 301 D HA 0.187 4.829 4.640 0.003 0.000 0.230 301 D C 0.107 176.422 176.300 0.025 0.000 1.094 301 D CA 0.321 54.377 54.000 0.094 0.000 0.856 301 D CB 0.316 41.236 40.800 0.200 0.000 0.915 301 D HN 0.236 nan 8.370 nan 0.000 0.517 302 L N 0.159 121.365 121.223 -0.029 0.000 2.333 302 L HA 0.422 4.763 4.340 0.003 0.000 0.263 302 L C 0.031 176.846 176.870 -0.091 0.000 1.014 302 L CA -0.989 53.777 54.840 -0.122 0.000 0.820 302 L CB 2.708 44.690 42.059 -0.129 0.000 1.352 302 L HN -0.191 nan 8.230 nan 0.000 0.421 303 M N 3.409 122.915 119.600 -0.156 0.000 2.220 303 M HA 0.246 4.728 4.480 0.003 0.000 0.343 303 M C 0.294 176.320 176.300 -0.456 0.000 1.470 303 M CA -0.323 54.846 55.300 -0.219 0.000 1.161 303 M CB 0.238 32.733 32.600 -0.175 0.000 1.737 303 M HN 0.544 nan 8.290 nan 0.000 0.464 304 R N 3.945 124.069 120.500 -0.627 0.000 2.698 304 R HA -0.027 4.315 4.340 0.003 0.000 0.266 304 R C 0.007 175.609 176.300 -1.162 0.000 1.026 304 R CA 0.032 55.276 56.100 -1.426 0.000 1.102 304 R CB 0.049 29.876 30.300 -0.787 0.000 0.978 304 R HN 0.898 nan 8.270 nan 0.000 0.436 305 H N -1.486 116.434 119.070 -1.918 0.000 3.415 305 H HA -0.172 4.385 4.556 0.003 0.000 0.213 305 H C -0.436 174.674 175.328 -0.363 0.000 1.091 305 H CA 1.167 56.721 56.048 -0.823 0.000 1.182 305 H CB -1.375 28.082 29.762 -0.508 0.000 1.160 305 H HN 0.875 nan 8.280 nan 0.000 0.319 306 S N -0.403 115.142 115.700 -0.258 0.000 2.669 306 S HA 0.604 5.076 4.470 0.003 0.000 0.270 306 S C 1.171 175.808 174.600 0.062 0.000 1.225 306 S CA 0.474 58.632 58.200 -0.071 0.000 0.991 306 S CB 2.735 65.870 63.200 -0.108 0.000 0.987 306 S HN 1.086 nan 8.310 nan 0.000 0.552 307 G N 0.517 109.346 108.800 0.049 0.000 2.697 307 G HA2 -0.069 3.892 3.960 0.003 0.000 0.240 307 G HA3 -0.069 3.892 3.960 0.003 0.000 0.240 307 G C -1.211 173.755 174.900 0.111 0.000 1.346 307 G CA -0.194 44.956 45.100 0.084 0.000 0.887 307 G HN 0.886 nan 8.290 nan 0.000 0.569 308 E N -0.439 119.835 120.200 0.124 0.000 2.218 308 E HA 0.404 4.756 4.350 0.003 0.000 0.263 308 E C -0.093 176.590 176.600 0.137 0.000 0.879 308 E CA -0.752 55.722 56.400 0.122 0.000 0.762 308 E CB 1.613 31.372 29.700 0.099 0.000 1.166 308 E HN 0.616 nan 8.360 nan 0.000 0.415 309 M N 5.200 124.880 119.600 0.134 0.000 2.264 309 M HA 0.188 4.670 4.480 0.003 0.000 0.340 309 M C 0.810 177.170 176.300 0.100 0.000 1.420 309 M CA 0.028 55.401 55.300 0.121 0.000 1.254 309 M CB -0.107 32.558 32.600 0.108 0.000 1.575 309 M HN 0.606 nan 8.290 nan 0.000 0.452 310 I N 3.049 123.692 120.570 0.121 0.000 3.645 310 I HA 0.241 4.412 4.170 0.003 0.000 0.300 310 I C -0.413 175.761 176.117 0.094 0.000 1.260 310 I CA -0.145 61.199 61.300 0.073 0.000 1.365 310 I CB 0.100 38.130 38.000 0.051 0.000 1.077 310 I HN 0.598 nan 8.210 nan 0.000 0.439 311 Y N 1.782 122.093 120.300 0.019 0.000 2.513 311 Y HA 0.745 5.296 4.550 0.003 0.000 0.340 311 Y C -1.503 174.419 175.900 0.036 0.000 1.055 311 Y CA -1.430 56.694 58.100 0.040 0.000 1.020 311 Y CB 1.835 40.401 38.460 0.177 0.000 1.301 311 Y HN -0.046 nan 8.280 nan 0.000 0.453 312 M N 4.976 124.293 119.600 -0.472 0.000 2.386 312 M HA 0.403 4.884 4.480 0.003 0.000 0.293 312 M C -1.606 174.412 176.300 -0.471 0.000 1.120 312 M CA -0.546 54.577 55.300 -0.295 0.000 0.909 312 M CB 2.677 35.199 32.600 -0.130 0.000 1.661 312 M HN 0.698 nan 8.290 nan 0.000 0.452 313 E N 2.288 122.372 120.200 -0.192 0.000 2.274 313 E HA 0.405 4.756 4.350 0.003 0.000 0.269 313 E C -1.627 175.002 176.600 0.049 0.000 0.891 313 E CA -0.620 55.716 56.400 -0.106 0.000 0.784 313 E CB 1.531 31.253 29.700 0.036 0.000 1.225 313 E HN 0.647 nan 8.360 nan 0.000 0.412 314 N N 3.162 121.864 118.700 0.002 0.000 2.466 314 N HA 0.553 5.294 4.740 0.003 0.000 0.294 314 N C -0.720 174.817 175.510 0.044 0.000 1.129 314 N CA -0.430 52.668 53.050 0.079 0.000 0.931 314 N CB 1.473 39.843 38.487 -0.196 0.000 1.193 314 N HN 0.594 nan 8.380 nan 0.000 0.500 315 R N -0.841 119.787 120.500 0.213 0.000 2.728 315 R HA 0.486 4.827 4.340 0.003 0.000 0.274 315 R C -3.378 173.123 176.300 0.334 0.000 1.032 315 R CA -1.440 54.759 56.100 0.165 0.000 0.866 315 R CB 0.321 30.706 30.300 0.142 0.000 1.263 315 R HN 0.184 nan 8.270 nan 0.000 0.475 316 P HA 0.096 nan 4.420 nan 0.000 0.267 316 P C -2.295 175.086 177.300 0.135 0.000 1.200 316 P CA -0.692 62.573 63.100 0.275 0.000 0.772 316 P CB 0.115 31.934 31.700 0.199 0.000 0.855 317 P HA 0.008 nan 4.420 nan 0.000 0.266 317 P C -0.523 176.665 177.300 -0.186 0.000 1.193 317 P CA 0.879 63.922 63.100 -0.095 0.000 0.770 317 P CB 0.347 31.992 31.700 -0.092 0.000 0.836 318 I N 3.903 124.235 120.570 -0.397 0.000 2.623 318 I HA 0.284 4.455 4.170 0.003 0.000 0.275 318 I C 0.586 176.525 176.117 -0.297 0.000 1.108 318 I CA -0.968 60.097 61.300 -0.392 0.000 1.120 318 I CB 0.291 37.937 38.000 -0.591 0.000 1.249 318 I HN 0.267 nan 8.210 nan 0.000 0.500 319 I N 6.417 126.914 120.570 -0.121 0.000 2.598 319 I HA 0.133 4.304 4.170 0.003 0.000 0.284 319 I C 0.711 176.842 176.117 0.023 0.000 1.140 319 I CA 0.326 61.613 61.300 -0.023 0.000 1.420 319 I CB 0.391 38.386 38.000 -0.008 0.000 1.387 319 I HN 0.495 nan 8.210 nan 0.000 0.553 320 M N 5.172 124.829 119.600 0.095 0.000 2.761 320 M HA 0.839 5.321 4.480 0.003 0.000 0.305 320 M C -0.362 175.990 176.300 0.087 0.000 1.235 320 M CA -0.791 54.574 55.300 0.108 0.000 0.850 320 M CB 1.796 34.510 32.600 0.189 0.000 1.744 320 M HN 0.472 nan 8.290 nan 0.000 0.480 321 A N 1.174 124.024 122.820 0.050 0.000 2.296 321 A HA 0.517 4.838 4.320 0.003 0.000 0.276 321 A C 0.902 178.478 177.584 -0.013 0.000 1.356 321 A CA -0.540 51.507 52.037 0.017 0.000 0.825 321 A CB 0.262 19.261 19.000 -0.002 0.000 1.308 321 A HN 1.069 nan 8.150 nan 0.000 0.515 322 M N -1.173 118.405 119.600 -0.037 0.000 2.357 322 M HA 0.074 4.555 4.480 0.003 0.000 0.266 322 M C -0.159 176.066 176.300 -0.125 0.000 1.095 322 M CA 1.118 56.374 55.300 -0.074 0.000 1.156 322 M CB 0.130 32.699 32.600 -0.051 0.000 1.365 322 M HN 0.533 nan 8.290 nan 0.000 0.447 323 D N 0.503 120.844 120.400 -0.099 0.000 2.895 323 D HA 0.177 4.819 4.640 0.003 0.000 0.350 323 D C -0.421 175.826 176.300 -0.088 0.000 1.389 323 D CA 0.079 54.013 54.000 -0.111 0.000 0.812 323 D CB 0.957 41.703 40.800 -0.090 0.000 1.164 323 D HN 0.322 nan 8.370 nan 0.000 0.455 324 Q N -0.132 119.620 119.800 -0.080 0.000 2.633 324 Q HA 0.563 4.905 4.340 0.003 0.000 0.208 324 Q C -0.849 175.127 176.000 -0.039 0.000 1.010 324 Q CA -0.190 55.585 55.803 -0.047 0.000 0.982 324 Q CB 1.842 30.571 28.738 -0.015 0.000 1.334 324 Q HN -0.047 nan 8.270 nan 0.000 0.508 325 T N 1.000 115.552 114.554 -0.002 0.000 3.097 325 T HA 0.270 4.622 4.350 0.003 0.000 0.332 325 T C -1.746 173.012 174.700 0.097 0.000 1.269 325 T CA -0.782 61.342 62.100 0.039 0.000 1.076 325 T CB 1.520 70.376 68.868 -0.021 0.000 1.209 325 T HN 0.383 nan 8.240 nan 0.000 0.474 326 E N 1.985 122.284 120.200 0.164 0.000 2.166 326 E HA 0.253 4.604 4.350 0.003 0.000 0.275 326 E C -0.389 176.373 176.600 0.270 0.000 0.941 326 E CA -0.568 55.953 56.400 0.202 0.000 0.784 326 E CB 2.047 31.893 29.700 0.245 0.000 1.115 326 E HN 0.698 nan 8.360 nan 0.000 0.399 327 E N 4.174 124.556 120.200 0.303 0.000 2.180 327 E HA 0.142 4.494 4.350 0.003 0.000 0.283 327 E C -0.456 176.206 176.600 0.103 0.000 1.061 327 E CA -0.469 56.107 56.400 0.294 0.000 0.861 327 E CB 0.447 30.358 29.700 0.352 0.000 1.056 327 E HN 0.269 nan 8.360 nan 0.000 0.407 328 I N 4.573 125.144 120.570 0.001 0.000 2.331 328 I HA 0.211 4.383 4.170 0.003 0.000 0.292 328 I C -0.402 175.679 176.117 -0.060 0.000 0.998 328 I CA -0.497 60.799 61.300 -0.007 0.000 1.267 328 I CB 0.798 38.778 38.000 -0.034 0.000 1.386 328 I HN 0.586 nan 8.210 nan 0.000 0.476 329 N N 6.919 125.599 118.700 -0.033 0.000 2.342 329 N HA 0.690 5.432 4.740 0.003 0.000 0.293 329 N C -0.935 174.513 175.510 -0.105 0.000 1.026 329 N CA -0.476 52.545 53.050 -0.048 0.000 0.857 329 N CB 2.552 41.037 38.487 -0.004 0.000 1.256 329 N HN 0.418 nan 8.380 nan 0.000 0.484 330 I N 1.932 122.390 120.570 -0.186 0.000 2.686 330 I HA 0.385 4.557 4.170 0.003 0.000 0.295 330 I C -1.136 174.794 176.117 -0.312 0.000 1.114 330 I CA -0.750 60.306 61.300 -0.407 0.000 1.038 330 I CB 2.190 39.565 38.000 -1.042 0.000 1.238 330 I HN 0.226 nan 8.210 nan 0.000 0.420 331 L N 5.574 126.646 121.223 -0.251 0.000 2.325 331 L HA 0.537 4.879 4.340 0.003 0.000 0.281 331 L C -1.089 175.811 176.870 0.049 0.000 1.004 331 L CA -0.293 54.477 54.840 -0.116 0.000 0.823 331 L CB 1.364 43.389 42.059 -0.056 0.000 1.236 331 L HN 0.420 nan 8.230 nan 0.000 0.415 332 F N 1.316 121.248 119.950 -0.030 0.000 2.444 332 F HA 0.411 4.940 4.527 0.002 0.000 0.342 332 F C 0.307 176.081 175.800 -0.043 0.000 1.121 332 F CA -0.808 57.121 58.000 -0.118 0.000 0.997 332 F CB 2.394 41.301 39.000 -0.155 0.000 1.130 332 F HN 0.335 nan 8.300 nan 0.000 0.454 333 T N 4.725 119.303 114.554 0.040 0.000 2.786 333 T HA 0.447 4.798 4.350 0.003 0.000 0.283 333 T C -0.448 174.207 174.700 -0.075 0.000 0.992 333 T CA -0.303 61.850 62.100 0.088 0.000 0.954 333 T CB 0.722 69.632 68.868 0.070 0.000 0.934 333 T HN 0.230 nan 8.240 nan 0.000 0.440 334 F N 0.000 119.930 119.950 -0.033 0.000 2.286 334 F HA 0.000 4.528 4.527 0.002 0.000 0.279 334 F CA 0.000 57.958 58.000 -0.070 0.000 1.383 334 F CB 0.000 38.963 39.000 -0.062 0.000 1.145 334 F HN 0.000 nan 8.300 nan 0.000 0.574