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 1dy4_1_A DATA FIRST_RESID 2 DATA SEQUENCE SAcTLQSETH PPLTWQKcSS GGTcTQQTGS VVIDANWRWT HATNSSTNcY DATA SEQUENCE DGNTWSSTLc PDNETcAKNc cLDGAAYAST YGVTTSGNSL SIGFVTQSAQ DATA SEQUENCE KNVGARLYLM ASDTTYQEFT LLGNEFSFDV DVSQLPcGLN GALYFVSMDA DATA SEQUENCE DGGVSKYPTN TAGAKYGTGY cDSQcPRDLK FINGQANVEG WEPSSNNANT DATA SEQUENCE GIGGHGSccS EMDIWEANSI SEALTPHPcT TVGQEIcEGD GcGGTYSDNR DATA SEQUENCE YGGTcDPDGc DWNPYRLGNT SFYGPGSSFT LDTTKKLTVV TQFETSGAIN DATA SEQUENCE RYYVQNGVTF QQPNAELGSY SGNELNDDYc TAEEAEFGGS SFSDKGGLTQ DATA SEQUENCE FKKATSGGMV LVMSLWDDYY ANMLWLDSTY PTNETSSTPG AVRGScSTSS DATA SEQUENCE GVPAQVESQS PNAKVTFSNI KFGPIGSTGN PSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.366 174.600 -0.390 0.000 1.055 2 S CA 0.000 58.035 58.200 -0.276 0.000 1.107 2 S CB 0.000 63.075 63.200 -0.208 0.000 0.593 3 A N -0.254 122.328 122.820 -0.395 0.000 2.342 3 A HA 0.825 5.145 4.320 0.000 0.000 0.323 3 A C -0.370 176.964 177.584 -0.418 0.000 1.125 3 A CA -0.675 50.986 52.037 -0.627 0.000 0.785 3 A CB 0.879 19.410 19.000 -0.781 0.000 1.221 3 A HN 1.095 nan 8.150 nan 0.000 0.463 4 c N 0.565 118.913 118.600 -0.420 0.000 2.562 4 c HA 0.798 5.368 4.570 0.000 0.000 0.332 4 c C 1.241 175.299 174.090 -0.053 0.000 1.201 4 c CA 0.269 56.478 56.329 -0.200 0.000 1.803 4 c CB 1.843 44.218 42.510 -0.225 0.000 2.328 4 c HN 0.941 nan 8.230 nan 0.000 0.500 5 T N -0.680 113.898 114.554 0.040 0.000 3.355 5 T HA 0.262 4.612 4.350 0.000 0.000 0.276 5 T C 0.741 175.517 174.700 0.128 0.000 1.003 5 T CA -0.126 62.036 62.100 0.104 0.000 0.943 5 T CB -0.447 68.470 68.868 0.083 0.000 1.158 5 T HN 0.540 nan 8.240 nan 0.000 0.513 6 L N -0.040 121.284 121.223 0.168 0.000 2.240 6 L HA 0.184 4.524 4.340 0.000 0.000 0.211 6 L C 1.016 178.013 176.870 0.212 0.000 1.106 6 L CA 0.864 55.816 54.840 0.185 0.000 0.793 6 L CB -0.143 42.051 42.059 0.226 0.000 0.927 6 L HN 0.424 nan 8.230 nan 0.000 0.446 7 Q N 0.032 119.984 119.800 0.253 0.000 2.330 7 Q HA 0.292 4.632 4.340 0.000 0.000 0.269 7 Q C -0.315 175.809 176.000 0.207 0.000 1.022 7 Q CA -0.450 55.492 55.803 0.232 0.000 0.796 7 Q CB 2.228 31.145 28.738 0.298 0.000 1.271 7 Q HN 0.146 nan 8.270 nan 0.000 0.450 8 S N 1.118 116.911 115.700 0.156 0.000 2.576 8 S HA 0.219 4.689 4.470 0.000 0.000 0.276 8 S C -0.097 174.581 174.600 0.130 0.000 1.339 8 S CA -0.595 57.681 58.200 0.127 0.000 1.039 8 S CB 1.167 64.419 63.200 0.086 0.000 0.902 8 S HN 0.605 nan 8.310 nan 0.000 0.516 9 E N 1.089 121.329 120.200 0.066 0.000 2.101 9 E HA 0.398 4.748 4.350 0.000 0.000 0.260 9 E C -1.337 175.145 176.600 -0.197 0.000 0.897 9 E CA -0.369 56.010 56.400 -0.036 0.000 0.744 9 E CB 0.859 30.440 29.700 -0.200 0.000 1.140 9 E HN 0.659 nan 8.360 nan 0.000 0.419 10 T N 4.566 119.054 114.554 -0.111 0.000 2.864 10 T HA 0.267 4.617 4.350 0.000 0.000 0.310 10 T C -0.741 173.809 174.700 -0.251 0.000 1.040 10 T CA -0.634 61.356 62.100 -0.184 0.000 0.977 10 T CB 0.061 68.895 68.868 -0.057 0.000 0.976 10 T HN 0.449 nan 8.240 nan 0.000 0.459 11 H N 3.206 122.157 119.070 -0.197 0.000 2.975 11 H HA 0.207 4.764 4.556 0.000 0.000 0.303 11 H C -2.264 172.860 175.328 -0.340 0.000 1.023 11 H CA -1.728 54.101 56.048 -0.366 0.000 1.473 11 H CB 0.146 29.790 29.762 -0.196 0.000 1.498 11 H HN 0.263 nan 8.280 nan 0.000 0.549 12 P HA -0.022 nan 4.420 nan 0.000 0.262 12 P C -2.361 174.889 177.300 -0.082 0.000 1.199 12 P CA -0.979 62.000 63.100 -0.202 0.000 0.763 12 P CB 0.262 31.823 31.700 -0.232 0.000 0.790 13 P HA 0.083 nan 4.420 nan 0.000 0.268 13 P C -0.972 176.353 177.300 0.041 0.000 1.205 13 P CA 0.181 63.291 63.100 0.017 0.000 0.771 13 P CB 0.626 32.338 31.700 0.021 0.000 0.858 14 L N 3.060 124.332 121.223 0.082 0.000 2.516 14 L HA 0.407 4.747 4.340 0.000 0.000 0.267 14 L C -0.282 176.711 176.870 0.204 0.000 0.957 14 L CA -0.109 54.805 54.840 0.124 0.000 0.860 14 L CB 1.918 44.045 42.059 0.114 0.000 1.265 14 L HN 0.495 nan 8.230 nan 0.000 0.403 15 T N 1.396 116.060 114.554 0.183 0.000 2.928 15 T HA 0.792 5.142 4.350 0.000 0.000 0.284 15 T C -0.635 174.252 174.700 0.312 0.000 1.008 15 T CA -0.531 61.678 62.100 0.183 0.000 1.057 15 T CB 1.227 70.138 68.868 0.072 0.000 1.018 15 T HN 0.685 nan 8.240 nan 0.000 0.493 16 W N 0.064 121.412 121.300 0.080 0.000 3.042 16 W HA 0.532 5.192 4.660 0.000 0.000 0.342 16 W C -1.395 175.184 176.519 0.100 0.000 1.240 16 W CA -1.141 56.264 57.345 0.099 0.000 1.166 16 W CB 0.939 30.493 29.460 0.155 0.000 1.469 16 W HN 0.462 nan 8.180 nan 0.000 0.579 17 Q N 1.880 121.856 119.800 0.293 0.000 2.293 17 Q HA 0.316 4.656 4.340 0.000 0.000 0.261 17 Q C -0.981 175.161 176.000 0.236 0.000 0.960 17 Q CA -0.843 55.023 55.803 0.104 0.000 0.882 17 Q CB 2.923 31.723 28.738 0.104 0.000 1.275 17 Q HN 0.375 nan 8.270 nan 0.000 0.445 18 K N 1.745 122.157 120.400 0.022 0.000 2.293 18 K HA 0.387 4.707 4.320 0.000 0.000 0.267 18 K C -1.282 175.377 176.600 0.099 0.000 1.010 18 K CA -0.198 56.191 56.287 0.170 0.000 0.875 18 K CB 0.485 32.989 32.500 0.007 0.000 1.106 18 K HN 0.620 nan 8.250 nan 0.000 0.450 19 c N 2.594 121.265 118.600 0.118 0.000 2.358 19 c HA 0.792 5.362 4.570 0.000 0.000 0.354 19 c C -0.076 174.029 174.090 0.026 0.000 1.183 19 c CA -0.705 55.654 56.329 0.050 0.000 2.150 19 c CB 1.075 43.609 42.510 0.041 0.000 2.361 19 c HN 0.958 nan 8.230 nan 0.000 0.535 20 S N 0.058 115.765 115.700 0.013 0.000 2.638 20 S HA 0.441 4.911 4.470 0.000 0.000 0.302 20 S C 0.638 175.239 174.600 0.001 0.000 1.096 20 S CA 0.067 58.271 58.200 0.006 0.000 0.953 20 S CB 1.401 64.607 63.200 0.009 0.000 1.107 20 S HN 0.947 nan 8.310 nan 0.000 0.503 21 S N 0.439 116.138 115.700 -0.001 0.000 2.442 21 S HA 0.002 4.472 4.470 0.000 0.000 0.236 21 S C 1.738 176.339 174.600 0.002 0.000 1.007 21 S CA 0.860 59.060 58.200 -0.000 0.000 0.965 21 S CB -1.232 61.968 63.200 0.001 0.000 0.773 21 S HN 1.157 nan 8.310 nan 0.000 0.504 22 G N 0.676 109.477 108.800 0.003 0.000 2.679 22 G HA2 0.374 4.334 3.960 0.000 0.000 0.212 22 G HA3 0.374 4.334 3.960 0.000 0.000 0.212 22 G C 1.074 175.975 174.900 0.002 0.000 1.137 22 G CA 0.133 45.234 45.100 0.002 0.000 0.787 22 G HN 1.409 nan 8.290 nan 0.000 0.534 23 G N -1.108 107.694 108.800 0.003 0.000 2.179 23 G HA2 -0.114 3.846 3.960 0.000 0.000 0.220 23 G HA3 -0.114 3.846 3.960 0.000 0.000 0.220 23 G C 0.377 175.280 174.900 0.005 0.000 0.990 23 G CA 0.796 45.899 45.100 0.004 0.000 0.646 23 G HN 1.401 nan 8.290 nan 0.000 0.517 24 T N -2.292 112.265 114.554 0.005 0.000 2.924 24 T HA 0.713 5.063 4.350 0.000 0.000 0.291 24 T C -0.153 174.550 174.700 0.007 0.000 1.045 24 T CA -0.257 61.845 62.100 0.004 0.000 1.015 24 T CB 2.790 71.658 68.868 -0.000 0.000 1.103 24 T HN 0.765 nan 8.240 nan 0.000 0.496 25 c N 1.986 120.589 118.600 0.005 0.000 2.563 25 c HA 0.915 5.485 4.570 0.000 0.000 0.314 25 c C 0.408 174.489 174.090 -0.014 0.000 1.199 25 c CA -0.725 55.608 56.329 0.006 0.000 1.564 25 c CB 1.278 43.800 42.510 0.020 0.000 2.173 25 c HN 1.191 nan 8.230 nan 0.000 0.485 26 T N -0.303 114.230 114.554 -0.036 0.000 2.863 26 T HA 0.511 4.861 4.350 0.000 0.000 0.285 26 T C -0.878 173.747 174.700 -0.124 0.000 1.009 26 T CA -0.488 61.571 62.100 -0.068 0.000 0.989 26 T CB 1.481 70.306 68.868 -0.072 0.000 1.004 26 T HN 0.788 nan 8.240 nan 0.000 0.455 27 Q N 1.572 121.298 119.800 -0.124 0.000 2.314 27 Q HA 0.267 4.607 4.340 0.000 0.000 0.258 27 Q C -0.709 175.123 176.000 -0.280 0.000 0.954 27 Q CA -0.435 55.264 55.803 -0.173 0.000 0.890 27 Q CB 0.545 29.224 28.738 -0.099 0.000 1.210 27 Q HN 0.556 nan 8.270 nan 0.000 0.410 28 Q N 2.116 121.626 119.800 -0.483 0.000 2.345 28 Q HA 0.421 4.761 4.340 0.000 0.000 0.268 28 Q C -1.162 174.607 176.000 -0.384 0.000 1.054 28 Q CA -0.495 54.940 55.803 -0.614 0.000 0.835 28 Q CB 2.361 30.245 28.738 -1.424 0.000 1.339 28 Q HN 0.606 nan 8.270 nan 0.000 0.447 29 T N 1.183 115.636 114.554 -0.169 0.000 2.791 29 T HA 0.702 5.052 4.350 0.000 0.000 0.288 29 T C -0.074 174.682 174.700 0.094 0.000 0.999 29 T CA -0.492 61.599 62.100 -0.014 0.000 0.952 29 T CB 1.265 70.127 68.868 -0.011 0.000 0.938 29 T HN 0.685 nan 8.240 nan 0.000 0.444 30 G N 1.654 110.579 108.800 0.208 0.000 3.262 30 G HA2 0.856 4.816 3.960 0.000 0.000 0.229 30 G HA3 0.856 4.816 3.960 0.000 0.000 0.229 30 G C -0.806 174.179 174.900 0.141 0.000 1.280 30 G CA -0.627 44.612 45.100 0.231 0.000 0.951 30 G HN 0.926 nan 8.290 nan 0.000 0.589 31 S N -2.402 113.355 115.700 0.095 0.000 2.643 31 S HA 0.708 5.178 4.470 0.000 0.000 0.270 31 S C -1.043 173.541 174.600 -0.027 0.000 1.166 31 S CA -0.115 58.103 58.200 0.029 0.000 0.815 31 S CB 1.227 64.444 63.200 0.029 0.000 1.139 31 S HN 1.875 nan 8.310 nan 0.000 0.472 32 V N -1.240 118.625 119.914 -0.081 0.000 2.680 32 V HA 0.983 5.103 4.120 0.000 0.000 0.309 32 V C -0.505 175.499 176.094 -0.151 0.000 1.052 32 V CA -0.753 61.483 62.300 -0.107 0.000 0.908 32 V CB 1.138 32.910 31.823 -0.086 0.000 1.001 32 V HN 1.192 nan 8.190 nan 0.000 0.431 33 V N 5.535 125.392 119.914 -0.095 0.000 2.656 33 V HA 0.599 4.719 4.120 0.000 0.000 0.307 33 V C -0.353 175.751 176.094 0.017 0.000 1.051 33 V CA -0.754 61.561 62.300 0.025 0.000 0.893 33 V CB 1.789 33.526 31.823 -0.143 0.000 0.999 33 V HN 1.047 nan 8.190 nan 0.000 0.426 34 I N 4.974 125.595 120.570 0.085 0.000 2.519 34 I HA 0.286 4.456 4.170 0.000 0.000 0.287 34 I C 0.548 176.576 176.117 -0.147 0.000 1.047 34 I CA -0.157 60.993 61.300 -0.251 0.000 1.381 34 I CB 0.877 38.553 38.000 -0.541 0.000 1.417 34 I HN 0.792 nan 8.210 nan 0.000 0.540 35 D N 5.332 125.586 120.400 -0.242 0.000 2.423 35 D HA -0.022 4.618 4.640 0.000 0.000 0.238 35 D C 0.895 177.351 176.300 0.259 0.000 1.142 35 D CA 0.437 54.508 54.000 0.120 0.000 0.884 35 D CB 1.644 42.498 40.800 0.090 0.000 1.199 35 D HN 0.738 nan 8.370 nan 0.000 0.438 36 A N 4.397 127.396 122.820 0.298 0.000 1.986 36 A HA -0.270 4.050 4.320 0.000 0.000 0.220 36 A C 1.904 179.629 177.584 0.236 0.000 1.171 36 A CA 1.607 53.800 52.037 0.260 0.000 0.640 36 A CB -0.453 18.700 19.000 0.255 0.000 0.811 36 A HN 0.710 nan 8.150 nan 0.000 0.451 37 N N -1.272 117.572 118.700 0.240 0.000 2.381 37 N HA -0.113 4.627 4.740 0.000 0.000 0.182 37 N C 1.300 176.783 175.510 -0.046 0.000 1.025 37 N CA 1.002 54.069 53.050 0.029 0.000 0.888 37 N CB -0.172 38.242 38.487 -0.123 0.000 0.965 37 N HN 0.734 nan 8.380 nan 0.000 0.438 38 W N 1.111 122.407 121.300 -0.008 0.000 2.863 38 W HA 0.141 4.801 4.660 0.000 0.000 0.258 38 W C 0.363 176.966 176.519 0.140 0.000 1.298 38 W CA -0.227 57.140 57.345 0.037 0.000 1.451 38 W CB 0.138 29.515 29.460 -0.139 0.000 1.107 38 W HN -0.008 nan 8.180 nan 0.000 0.641 39 R N -0.263 120.412 120.500 0.292 0.000 2.637 39 R HA 0.049 4.389 4.340 0.000 0.000 0.269 39 R C -0.479 176.033 176.300 0.353 0.000 1.089 39 R CA -0.658 55.633 56.100 0.319 0.000 1.177 39 R CB 0.408 30.855 30.300 0.245 0.000 1.091 39 R HN -0.229 nan 8.270 nan 0.000 0.540 40 W N 2.018 123.430 121.300 0.187 0.000 2.358 40 W HA 0.159 4.819 4.660 0.000 0.000 0.307 40 W C -0.962 175.640 176.519 0.139 0.000 1.203 40 W CA -0.349 57.098 57.345 0.169 0.000 1.279 40 W CB 0.745 30.323 29.460 0.198 0.000 1.264 40 W HN 0.311 nan 8.180 nan 0.000 0.474 41 T N 7.655 122.261 114.554 0.086 0.000 2.753 41 T HA 0.320 4.670 4.350 0.000 0.000 0.297 41 T C -0.630 173.949 174.700 -0.201 0.000 0.981 41 T CA -0.050 61.987 62.100 -0.104 0.000 0.956 41 T CB 0.288 69.221 68.868 0.109 0.000 0.936 41 T HN 0.515 nan 8.240 nan 0.000 0.463 42 H N 0.858 119.658 119.070 -0.449 0.000 2.931 42 H HA 0.816 5.372 4.556 0.000 0.000 0.331 42 H C -0.337 174.856 175.328 -0.226 0.000 1.273 42 H CA -1.274 54.544 56.048 -0.384 0.000 1.171 42 H CB 0.481 29.773 29.762 -0.783 0.000 1.898 42 H HN 0.586 nan 8.280 nan 0.000 0.562 43 A N 0.383 123.261 122.820 0.097 0.000 2.498 43 A HA 0.206 4.526 4.320 0.000 0.000 0.239 43 A C 1.534 179.160 177.584 0.070 0.000 1.068 43 A CA 0.181 52.253 52.037 0.060 0.000 0.766 43 A CB -0.471 18.572 19.000 0.071 0.000 1.003 43 A HN 0.989 nan 8.150 nan 0.000 0.497 44 T N -0.189 114.350 114.554 -0.025 0.000 2.881 44 T HA -0.175 4.175 4.350 0.000 0.000 0.270 44 T C 0.938 175.642 174.700 0.006 0.000 1.068 44 T CA 1.534 63.607 62.100 -0.046 0.000 1.131 44 T CB -0.382 68.445 68.868 -0.067 0.000 0.871 44 T HN 0.817 nan 8.240 nan 0.000 0.479 45 N N 1.017 119.729 118.700 0.020 0.000 2.205 45 N HA 0.128 4.868 4.740 0.000 0.000 0.201 45 N C 0.371 175.895 175.510 0.024 0.000 1.128 45 N CA 0.218 53.279 53.050 0.018 0.000 0.867 45 N CB 0.627 39.120 38.487 0.009 0.000 0.996 45 N HN 0.642 nan 8.380 nan 0.000 0.503 46 S N -0.274 115.447 115.700 0.035 0.000 2.819 46 S HA 0.427 4.897 4.470 0.000 0.000 0.299 46 S C -0.007 174.568 174.600 -0.042 0.000 1.192 46 S CA -0.222 57.987 58.200 0.015 0.000 0.847 46 S CB 0.970 64.188 63.200 0.030 0.000 1.224 46 S HN 0.086 nan 8.310 nan 0.000 0.537 47 S N -0.394 115.292 115.700 -0.025 0.000 2.575 47 S HA 0.298 4.768 4.470 0.000 0.000 0.237 47 S C 0.006 174.711 174.600 0.175 0.000 0.975 47 S CA -0.407 57.784 58.200 -0.015 0.000 0.960 47 S CB -0.543 62.742 63.200 0.143 0.000 0.822 47 S HN 0.693 nan 8.310 nan 0.000 0.472 48 T N 4.246 118.871 114.554 0.119 0.000 2.779 48 T HA 0.242 4.593 4.350 0.000 0.000 0.296 48 T C 0.017 174.834 174.700 0.195 0.000 0.938 48 T CA -0.251 61.936 62.100 0.145 0.000 1.119 48 T CB 0.026 68.949 68.868 0.091 0.000 0.891 48 T HN 0.387 nan 8.240 nan 0.000 0.526 49 N N 1.598 120.450 118.700 0.253 0.000 2.458 49 N HA 0.066 4.806 4.740 0.000 0.000 0.258 49 N C 0.739 176.347 175.510 0.162 0.000 1.219 49 N CA -0.160 53.054 53.050 0.273 0.000 0.902 49 N CB 0.373 39.022 38.487 0.270 0.000 1.076 49 N HN 0.607 nan 8.380 nan 0.000 0.455 50 c N 0.987 119.681 118.600 0.158 0.000 2.551 50 c HA 0.135 4.705 4.570 0.000 0.000 0.277 50 c C 0.194 174.385 174.090 0.168 0.000 1.349 50 c CA 0.044 56.489 56.329 0.193 0.000 1.750 50 c CB -1.105 41.556 42.510 0.252 0.000 2.058 50 c HN 0.720 nan 8.230 nan 0.000 0.518 51 Y N 0.732 120.938 120.300 -0.156 0.000 2.386 51 Y HA 0.565 5.115 4.550 0.000 0.000 0.334 51 Y C -1.472 174.302 175.900 -0.210 0.000 1.002 51 Y CA -0.825 57.001 58.100 -0.457 0.000 1.068 51 Y CB 0.961 38.872 38.460 -0.915 0.000 1.203 51 Y HN 0.119 nan 8.280 nan 0.000 0.443 52 D N 4.024 124.066 120.400 -0.597 0.000 2.936 52 D HA 0.546 5.186 4.640 0.000 0.000 0.238 52 D C 0.442 176.428 176.300 -0.525 0.000 1.248 52 D CA 0.957 54.735 54.000 -0.370 0.000 0.903 52 D CB 1.571 42.276 40.800 -0.159 0.000 1.544 52 D HN 0.987 nan 8.370 nan 0.000 0.543 53 G N 4.223 112.794 108.800 -0.381 0.000 2.595 53 G HA2 -0.328 3.632 3.960 0.000 0.000 0.297 53 G HA3 -0.328 3.632 3.960 0.000 0.000 0.297 53 G C 0.447 175.094 174.900 -0.422 0.000 1.181 53 G CA 0.653 45.580 45.100 -0.289 0.000 0.963 53 G HN 0.921 nan 8.290 nan 0.000 0.541 54 N N 0.261 118.752 118.700 -0.348 0.000 2.241 54 N HA 0.401 5.141 4.740 0.000 0.000 0.238 54 N C -0.018 175.438 175.510 -0.090 0.000 1.244 54 N CA 0.859 53.826 53.050 -0.138 0.000 0.880 54 N CB 0.768 39.313 38.487 0.097 0.000 1.179 54 N HN 0.711 nan 8.380 nan 0.000 0.513 55 T N -0.467 113.796 114.554 -0.486 0.000 2.908 55 T HA 0.451 4.801 4.350 0.000 0.000 0.290 55 T C -0.919 173.489 174.700 -0.486 0.000 1.034 55 T CA -0.531 61.409 62.100 -0.266 0.000 1.010 55 T CB 1.305 70.112 68.868 -0.101 0.000 1.068 55 T HN 0.123 nan 8.240 nan 0.000 0.481 56 W N 1.100 122.250 121.300 -0.250 0.000 2.448 56 W HA 0.551 5.211 4.660 0.000 0.000 0.339 56 W C 0.848 177.298 176.519 -0.114 0.000 1.124 56 W CA -0.607 56.627 57.345 -0.186 0.000 1.262 56 W CB 0.941 30.262 29.460 -0.231 0.000 1.251 56 W HN 0.570 nan 8.180 nan 0.000 0.597 57 S N 1.241 117.068 115.700 0.212 0.000 2.465 57 S HA 0.034 4.504 4.470 0.000 0.000 0.280 57 S C 1.285 175.947 174.600 0.103 0.000 1.232 57 S CA 0.060 58.331 58.200 0.118 0.000 1.066 57 S CB 0.363 63.630 63.200 0.112 0.000 0.929 57 S HN 0.527 nan 8.310 nan 0.000 0.494 58 S N 3.481 119.220 115.700 0.065 0.000 2.447 58 S HA -0.126 4.344 4.470 0.000 0.000 0.233 58 S C 1.731 176.342 174.600 0.019 0.000 1.006 58 S CA 1.298 59.519 58.200 0.035 0.000 0.957 58 S CB -0.913 62.304 63.200 0.029 0.000 0.773 58 S HN 0.915 nan 8.310 nan 0.000 0.507 59 T N 0.226 114.797 114.554 0.027 0.000 2.983 59 T HA 0.282 4.632 4.350 0.000 0.000 0.250 59 T C 1.776 176.488 174.700 0.020 0.000 1.037 59 T CA 0.295 62.407 62.100 0.019 0.000 1.142 59 T CB -0.631 68.250 68.868 0.022 0.000 0.876 59 T HN 0.339 nan 8.240 nan 0.000 0.455 60 L N 0.182 121.429 121.223 0.039 0.000 2.240 60 L HA 0.247 4.587 4.340 0.000 0.000 0.211 60 L C 0.763 177.652 176.870 0.031 0.000 1.106 60 L CA 0.260 55.127 54.840 0.045 0.000 0.793 60 L CB 0.066 42.170 42.059 0.076 0.000 0.927 60 L HN 0.369 nan 8.230 nan 0.000 0.446 61 c N 0.432 119.043 118.600 0.019 0.000 3.273 61 c HA 0.261 4.831 4.570 0.000 0.000 0.227 61 c C -0.942 173.079 174.090 -0.115 0.000 1.409 61 c CA -0.865 55.424 56.329 -0.068 0.000 1.516 61 c CB 0.147 42.611 42.510 -0.077 0.000 1.853 61 c HN 0.213 nan 8.230 nan 0.000 0.472 62 P HA -0.022 nan 4.420 nan 0.000 0.227 62 P C -0.107 177.124 177.300 -0.114 0.000 1.161 62 P CA 1.386 64.439 63.100 -0.078 0.000 0.788 62 P CB 0.423 32.095 31.700 -0.046 0.000 0.822 63 D N -3.355 116.958 120.400 -0.144 0.000 2.615 63 D HA 0.166 4.806 4.640 0.000 0.000 0.267 63 D C 0.644 176.817 176.300 -0.211 0.000 1.236 63 D CA -0.826 53.077 54.000 -0.163 0.000 0.839 63 D CB -0.120 40.618 40.800 -0.103 0.000 1.380 63 D HN -0.429 nan 8.370 nan 0.000 0.433 64 N N 0.167 118.737 118.700 -0.217 0.000 2.149 64 N HA -0.137 4.603 4.740 0.000 0.000 0.188 64 N C 1.030 176.470 175.510 -0.117 0.000 1.019 64 N CA 1.253 54.171 53.050 -0.221 0.000 0.857 64 N CB -0.148 38.230 38.487 -0.181 0.000 0.997 64 N HN 0.573 nan 8.380 nan 0.000 0.426 65 E N -0.181 119.976 120.200 -0.072 0.000 2.046 65 E HA -0.029 4.321 4.350 0.000 0.000 0.190 65 E C 1.618 178.201 176.600 -0.028 0.000 0.982 65 E CA 1.182 57.563 56.400 -0.031 0.000 0.800 65 E CB -0.115 29.573 29.700 -0.020 0.000 0.756 65 E HN 0.298 nan 8.360 nan 0.000 0.449 66 T N 0.706 115.233 114.554 -0.044 0.000 2.867 66 T HA -0.169 4.181 4.350 0.000 0.000 0.268 66 T C 2.024 176.708 174.700 -0.026 0.000 1.057 66 T CA 0.793 62.873 62.100 -0.034 0.000 1.136 66 T CB -0.419 68.426 68.868 -0.040 0.000 0.874 66 T HN 0.277 nan 8.240 nan 0.000 0.466 67 c N 1.679 120.247 118.600 -0.052 0.000 2.453 67 c HA 0.138 4.708 4.570 0.000 0.000 0.277 67 c C 3.147 177.293 174.090 0.094 0.000 1.262 67 c CA 0.734 57.048 56.329 -0.024 0.000 1.718 67 c CB -1.389 41.001 42.510 -0.200 0.000 2.031 67 c HN 0.606 nan 8.230 nan 0.000 0.480 68 A N -0.165 122.719 122.820 0.106 0.000 2.019 68 A HA -0.153 4.167 4.320 0.000 0.000 0.219 68 A C 2.078 179.668 177.584 0.009 0.000 1.164 68 A CA 2.171 54.284 52.037 0.127 0.000 0.644 68 A CB -0.520 18.543 19.000 0.105 0.000 0.805 68 A HN 0.644 nan 8.150 nan 0.000 0.449 69 K N 0.413 120.815 120.400 0.002 0.000 2.076 69 K HA -0.011 4.309 4.320 0.000 0.000 0.204 69 K C 1.380 177.965 176.600 -0.026 0.000 1.051 69 K CA 1.606 57.881 56.287 -0.020 0.000 0.949 69 K CB -0.177 32.314 32.500 -0.014 0.000 0.726 69 K HN 0.414 nan 8.250 nan 0.000 0.443 70 N N -0.548 118.148 118.700 -0.007 0.000 2.446 70 N HA -0.000 4.740 4.740 0.000 0.000 0.179 70 N C -0.266 175.235 175.510 -0.015 0.000 1.054 70 N CA 0.396 53.443 53.050 -0.005 0.000 0.905 70 N CB -0.049 38.446 38.487 0.013 0.000 0.973 70 N HN 0.133 nan 8.380 nan 0.000 0.448 71 c N 0.708 119.302 118.600 -0.010 0.000 2.454 71 c HA 0.745 5.315 4.570 0.000 0.000 0.336 71 c C 0.638 174.604 174.090 -0.206 0.000 1.189 71 c CA -1.356 54.946 56.329 -0.046 0.000 1.877 71 c CB 0.954 43.556 42.510 0.154 0.000 2.348 71 c HN 0.525 nan 8.230 nan 0.000 0.508 72 c N 0.996 119.385 118.600 -0.352 0.000 2.994 72 c HA 0.820 5.391 4.570 0.000 0.000 0.305 72 c C -0.982 172.761 174.090 -0.579 0.000 1.251 72 c CA -0.933 55.103 56.329 -0.490 0.000 1.478 72 c CB -0.335 41.878 42.510 -0.495 0.000 1.922 72 c HN 0.862 nan 8.230 nan 0.000 0.472 73 L N 2.361 123.276 121.223 -0.514 0.000 2.325 73 L HA 0.529 4.869 4.340 0.000 0.000 0.279 73 L C 0.266 176.908 176.870 -0.379 0.000 1.054 73 L CA 0.291 54.917 54.840 -0.355 0.000 0.804 73 L CB 0.819 42.746 42.059 -0.220 0.000 1.200 73 L HN 0.747 nan 8.230 nan 0.000 0.436 74 D N 0.527 120.855 120.400 -0.120 0.000 2.506 74 D HA 0.387 5.027 4.640 0.000 0.000 0.254 74 D C -0.163 176.359 176.300 0.370 0.000 1.089 74 D CA -0.296 53.753 54.000 0.082 0.000 1.050 74 D CB 2.187 43.109 40.800 0.204 0.000 1.221 74 D HN 0.569 nan 8.370 nan 0.000 0.589 75 G N -0.862 108.186 108.800 0.412 0.000 2.606 75 G HA2 0.482 4.442 3.960 0.000 0.000 0.252 75 G HA3 0.482 4.442 3.960 0.000 0.000 0.252 75 G C -0.791 174.287 174.900 0.298 0.000 1.206 75 G CA -0.100 45.219 45.100 0.365 0.000 0.861 75 G HN 0.413 nan 8.290 nan 0.000 0.561 76 A N -0.224 122.715 122.820 0.198 0.000 2.342 76 A HA 0.739 5.059 4.320 0.000 0.000 0.323 76 A C 0.265 177.936 177.584 0.146 0.000 1.125 76 A CA -0.150 51.970 52.037 0.139 0.000 0.785 76 A CB 1.584 20.368 19.000 -0.361 0.000 1.221 76 A HN 1.756 nan 8.150 nan 0.000 0.463 77 A N 2.069 125.012 122.820 0.205 0.000 2.910 77 A HA 0.508 4.828 4.320 0.000 0.000 0.316 77 A C 0.354 178.067 177.584 0.215 0.000 1.493 77 A CA -0.450 51.696 52.037 0.183 0.000 1.150 77 A CB -0.864 18.189 19.000 0.088 0.000 1.159 77 A HN 0.814 nan 8.150 nan 0.000 0.526 78 Y N 1.569 122.014 120.300 0.242 0.000 2.096 78 Y HA -0.373 4.177 4.550 0.000 0.000 0.278 78 Y C 2.578 178.585 175.900 0.178 0.000 1.192 78 Y CA 2.780 61.022 58.100 0.237 0.000 1.143 78 Y CB -0.398 38.139 38.460 0.129 0.000 0.963 78 Y HN 0.640 nan 8.280 nan 0.000 0.505 79 A N -0.576 122.401 122.820 0.262 0.000 1.843 79 A HA -0.133 4.187 4.320 0.000 0.000 0.213 79 A C 2.409 180.047 177.584 0.090 0.000 1.202 79 A CA 1.751 53.882 52.037 0.157 0.000 0.607 79 A CB -1.160 17.913 19.000 0.121 0.000 0.847 79 A HN 0.458 nan 8.150 nan 0.000 0.445 80 S N -1.274 114.462 115.700 0.060 0.000 2.406 80 S HA -0.080 4.390 4.470 0.000 0.000 0.228 80 S C 1.682 176.241 174.600 -0.067 0.000 1.020 80 S CA 1.823 60.025 58.200 0.003 0.000 0.965 80 S CB -0.606 62.596 63.200 0.002 0.000 0.798 80 S HN 0.449 nan 8.310 nan 0.000 0.488 81 T N 0.125 114.595 114.554 -0.139 0.000 3.021 81 T HA 0.244 4.594 4.350 0.000 0.000 0.245 81 T C 0.802 175.195 174.700 -0.513 0.000 1.028 81 T CA 0.571 62.432 62.100 -0.397 0.000 1.139 81 T CB -0.235 68.239 68.868 -0.655 0.000 0.884 81 T HN 0.516 nan 8.240 nan 0.000 0.457 82 Y N 0.637 120.943 120.300 0.010 0.000 2.449 82 Y HA 0.446 4.996 4.550 0.000 0.000 0.254 82 Y C 1.766 177.690 175.900 0.039 0.000 1.140 82 Y CA -0.484 57.623 58.100 0.012 0.000 1.272 82 Y CB 0.049 38.462 38.460 -0.078 0.000 1.114 82 Y HN 0.292 nan 8.280 nan 0.000 0.525 83 G N 1.027 109.914 108.800 0.145 0.000 2.221 83 G HA2 -0.246 3.714 3.960 0.000 0.000 0.265 83 G HA3 -0.246 3.714 3.960 0.000 0.000 0.265 83 G C -0.449 174.540 174.900 0.149 0.000 1.041 83 G CA 0.335 45.512 45.100 0.128 0.000 0.807 83 G HN 0.146 nan 8.290 nan 0.000 0.502 84 V N 1.274 121.303 119.914 0.192 0.000 2.384 84 V HA 0.808 4.928 4.120 0.000 0.000 0.287 84 V C 0.553 176.754 176.094 0.178 0.000 1.020 84 V CA 0.233 62.648 62.300 0.192 0.000 0.850 84 V CB 1.607 33.585 31.823 0.259 0.000 0.987 84 V HN 0.857 nan 8.190 nan 0.000 0.436 85 T N 0.738 115.365 114.554 0.121 0.000 2.906 85 T HA 0.836 5.186 4.350 0.000 0.000 0.295 85 T C -0.381 174.361 174.700 0.070 0.000 1.061 85 T CA -0.607 61.548 62.100 0.090 0.000 1.000 85 T CB 2.153 71.068 68.868 0.077 0.000 1.103 85 T HN 0.747 nan 8.240 nan 0.000 0.486 86 T N -1.848 112.736 114.554 0.051 0.000 2.906 86 T HA 0.773 5.123 4.350 0.000 0.000 0.295 86 T C -0.674 174.052 174.700 0.044 0.000 1.061 86 T CA -0.890 61.239 62.100 0.048 0.000 1.000 86 T CB 1.845 70.734 68.868 0.034 0.000 1.103 86 T HN 0.965 nan 8.240 nan 0.000 0.486 87 S N 0.816 116.546 115.700 0.050 0.000 2.511 87 S HA 0.586 5.056 4.470 0.000 0.000 0.233 87 S C 0.798 175.429 174.600 0.051 0.000 1.104 87 S CA 0.631 58.858 58.200 0.045 0.000 1.129 87 S CB -0.119 63.106 63.200 0.042 0.000 1.159 87 S HN 2.185 nan 8.310 nan 0.000 0.451 88 G N 5.555 114.385 108.800 0.049 0.000 2.601 88 G HA2 -0.391 3.569 3.960 0.000 0.000 0.306 88 G HA3 -0.391 3.569 3.960 0.000 0.000 0.306 88 G C 0.477 175.423 174.900 0.076 0.000 1.172 88 G CA 0.885 46.017 45.100 0.054 0.000 0.966 88 G HN 1.359 nan 8.290 nan 0.000 0.542 89 N N 0.675 119.426 118.700 0.085 0.000 2.280 89 N HA 0.416 5.156 4.740 0.000 0.000 0.192 89 N C 0.535 176.117 175.510 0.121 0.000 1.109 89 N CA 1.166 54.285 53.050 0.115 0.000 0.855 89 N CB 0.812 39.367 38.487 0.113 0.000 0.974 89 N HN 0.684 nan 8.380 nan 0.000 0.482 90 S N 0.237 115.998 115.700 0.101 0.000 2.489 90 S HA 0.619 5.089 4.470 0.000 0.000 0.291 90 S C -1.209 173.453 174.600 0.104 0.000 1.151 90 S CA -0.830 57.433 58.200 0.105 0.000 1.082 90 S CB 0.446 63.694 63.200 0.079 0.000 1.019 90 S HN 0.300 nan 8.310 nan 0.000 0.492 91 L N 4.164 125.465 121.223 0.131 0.000 2.381 91 L HA 0.712 5.053 4.340 0.000 0.000 0.274 91 L C -0.915 176.027 176.870 0.121 0.000 0.988 91 L CA 0.096 55.013 54.840 0.129 0.000 0.824 91 L CB 1.944 44.098 42.059 0.158 0.000 1.263 91 L HN 0.573 nan 8.230 nan 0.000 0.410 92 S N 5.832 121.586 115.700 0.090 0.000 2.473 92 S HA 0.741 5.211 4.470 0.000 0.000 0.307 92 S C -0.597 174.054 174.600 0.085 0.000 1.094 92 S CA -0.378 57.860 58.200 0.064 0.000 1.070 92 S CB 1.189 64.419 63.200 0.050 0.000 1.019 92 S HN 0.532 nan 8.310 nan 0.000 0.480 93 I N 2.448 123.065 120.570 0.079 0.000 2.410 93 I HA 0.433 4.603 4.170 0.000 0.000 0.286 93 I C 0.744 176.932 176.117 0.119 0.000 1.009 93 I CA -0.648 60.717 61.300 0.110 0.000 1.111 93 I CB 1.682 39.762 38.000 0.133 0.000 1.262 93 I HN 0.700 nan 8.210 nan 0.000 0.443 94 G N 3.298 112.180 108.800 0.137 0.000 2.507 94 G HA2 0.222 4.183 3.960 0.000 0.000 0.271 94 G HA3 0.222 4.183 3.960 0.000 0.000 0.271 94 G C 0.020 175.073 174.900 0.254 0.000 1.189 94 G CA -0.155 45.041 45.100 0.161 0.000 0.859 94 G HN 0.511 nan 8.290 nan 0.000 0.542 95 F N 1.081 121.077 119.950 0.077 0.000 2.092 95 F HA 0.220 4.748 4.527 0.000 0.000 0.286 95 F C 1.075 176.947 175.800 0.119 0.000 1.116 95 F CA 0.469 58.529 58.000 0.100 0.000 1.185 95 F CB -0.100 38.941 39.000 0.069 0.000 1.034 95 F HN 0.156 nan 8.300 nan 0.000 0.479 96 V N 1.470 121.365 119.914 -0.032 0.000 2.384 96 V HA 0.361 4.481 4.120 0.000 0.000 0.287 96 V C -0.565 175.519 176.094 -0.016 0.000 1.020 96 V CA -0.567 61.648 62.300 -0.141 0.000 0.850 96 V CB 1.144 32.840 31.823 -0.212 0.000 0.987 96 V HN 0.220 nan 8.190 nan 0.000 0.436 97 T N 5.045 119.591 114.554 -0.012 0.000 2.792 97 T HA 0.423 4.773 4.350 0.000 0.000 0.280 97 T C -0.595 174.082 174.700 -0.038 0.000 0.990 97 T CA -0.583 61.512 62.100 -0.008 0.000 0.960 97 T CB 1.351 70.219 68.868 0.001 0.000 0.939 97 T HN 0.544 nan 8.240 nan 0.000 0.439 98 Q N 2.463 122.243 119.800 -0.034 0.000 2.347 98 Q HA 0.513 4.853 4.340 0.000 0.000 0.262 98 Q C 0.232 176.202 176.000 -0.051 0.000 0.980 98 Q CA -0.379 55.398 55.803 -0.044 0.000 0.867 98 Q CB 1.944 30.663 28.738 -0.031 0.000 1.242 98 Q HN 0.888 nan 8.270 nan 0.000 0.453 99 S N 1.081 116.738 115.700 -0.072 0.000 4.422 99 S HA 0.515 4.985 4.470 0.000 0.000 0.210 99 S C 1.167 175.721 174.600 -0.077 0.000 1.082 99 S CA 0.187 58.340 58.200 -0.078 0.000 1.813 99 S CB -0.178 62.954 63.200 -0.112 0.000 0.877 99 S HN 0.469 nan 8.310 nan 0.000 0.755 100 A N 0.266 123.029 122.820 -0.094 0.000 2.014 100 A HA 0.255 4.575 4.320 0.000 0.000 0.218 100 A C 0.940 178.469 177.584 -0.092 0.000 1.163 100 A CA 0.789 52.771 52.037 -0.093 0.000 0.652 100 A CB -0.446 18.485 19.000 -0.115 0.000 0.808 100 A HN 0.594 nan 8.150 nan 0.000 0.449 101 Q N -1.132 118.607 119.800 -0.102 0.000 2.552 101 Q HA 0.409 4.749 4.340 0.000 0.000 0.289 101 Q C -0.993 174.959 176.000 -0.080 0.000 1.097 101 Q CA -0.700 55.050 55.803 -0.089 0.000 0.812 101 Q CB 1.264 29.942 28.738 -0.100 0.000 1.460 101 Q HN 0.339 nan 8.270 nan 0.000 0.452 102 K N 1.305 121.668 120.400 -0.061 0.000 2.183 102 K HA 0.365 4.685 4.320 0.000 0.000 0.274 102 K C -0.922 175.656 176.600 -0.038 0.000 1.009 102 K CA -0.156 56.101 56.287 -0.050 0.000 0.888 102 K CB 0.702 33.178 32.500 -0.039 0.000 1.078 102 K HN 0.566 nan 8.250 nan 0.000 0.459 103 N N 2.363 121.046 118.700 -0.029 0.000 2.269 103 N HA 0.315 5.055 4.740 0.000 0.000 0.304 103 N C -1.913 173.632 175.510 0.058 0.000 1.072 103 N CA -0.688 52.388 53.050 0.043 0.000 0.802 103 N CB 1.869 40.378 38.487 0.036 0.000 1.348 103 N HN 0.187 nan 8.380 nan 0.000 0.484 104 V N 2.998 122.995 119.914 0.139 0.000 2.350 104 V HA 0.763 4.883 4.120 0.000 0.000 0.285 104 V C 1.019 177.343 176.094 0.383 0.000 1.014 104 V CA 0.124 62.480 62.300 0.094 0.000 0.831 104 V CB 0.196 32.044 31.823 0.042 0.000 1.000 104 V HN 1.051 nan 8.190 nan 0.000 0.433 105 G N 4.216 113.226 108.800 0.351 0.000 2.641 105 G HA2 0.306 4.266 3.960 0.000 0.000 0.254 105 G HA3 0.306 4.266 3.960 0.000 0.000 0.254 105 G C -0.058 175.002 174.900 0.266 0.000 1.315 105 G CA 0.124 45.485 45.100 0.435 0.000 0.907 105 G HN 2.233 nan 8.290 nan 0.000 0.572 106 A N -1.180 121.601 122.820 -0.066 0.000 2.581 106 A HA 0.820 5.140 4.320 0.000 0.000 0.294 106 A C -0.467 176.606 177.584 -0.851 0.000 1.035 106 A CA 0.720 52.217 52.037 -0.901 0.000 0.684 106 A CB 1.280 19.971 19.000 -0.515 0.000 1.282 106 A HN 1.691 nan 8.150 nan 0.000 0.417 107 R N 1.267 120.951 120.500 -1.360 0.000 2.451 107 R HA 0.735 5.075 4.340 0.000 0.000 0.307 107 R C -1.757 173.971 176.300 -0.953 0.000 0.965 107 R CA -0.456 55.108 56.100 -0.894 0.000 0.865 107 R CB 0.831 30.649 30.300 -0.803 0.000 1.174 107 R HN 0.694 nan 8.270 nan 0.000 0.455 108 L N 4.141 124.892 121.223 -0.787 0.000 2.333 108 L HA 0.593 4.933 4.340 0.000 0.000 0.269 108 L C -1.182 175.172 176.870 -0.859 0.000 1.010 108 L CA -1.138 53.254 54.840 -0.746 0.000 0.818 108 L CB 1.660 43.509 42.059 -0.351 0.000 1.306 108 L HN 0.522 nan 8.230 nan 0.000 0.430 109 Y N 1.185 121.356 120.300 -0.215 0.000 2.446 109 Y HA 0.507 5.057 4.550 0.000 0.000 0.345 109 Y C -0.311 175.496 175.900 -0.154 0.000 0.984 109 Y CA -1.098 56.844 58.100 -0.264 0.000 1.058 109 Y CB 1.725 39.972 38.460 -0.354 0.000 1.220 109 Y HN 0.286 nan 8.280 nan 0.000 0.455 110 L N 4.069 125.277 121.223 -0.024 0.000 2.319 110 L HA 0.430 4.770 4.340 0.000 0.000 0.280 110 L C -0.617 176.303 176.870 0.084 0.000 1.099 110 L CA 0.018 54.852 54.840 -0.010 0.000 0.828 110 L CB 0.112 42.129 42.059 -0.070 0.000 1.150 110 L HN 0.619 nan 8.230 nan 0.000 0.442 111 M N 4.220 123.860 119.600 0.066 0.000 2.478 111 M HA 0.417 4.897 4.480 0.000 0.000 0.327 111 M C 0.864 177.210 176.300 0.076 0.000 1.187 111 M CA -0.328 55.009 55.300 0.062 0.000 1.022 111 M CB 1.773 34.336 32.600 -0.061 0.000 1.629 111 M HN 0.773 nan 8.290 nan 0.000 0.461 112 A N 1.105 123.958 122.820 0.054 0.000 1.997 112 A HA 0.196 4.516 4.320 0.000 0.000 0.212 112 A C 0.794 178.405 177.584 0.045 0.000 1.178 112 A CA 1.006 53.082 52.037 0.065 0.000 0.698 112 A CB 0.137 19.154 19.000 0.028 0.000 0.842 112 A HN 0.837 nan 8.150 nan 0.000 0.458 113 S N -2.112 113.596 115.700 0.014 0.000 2.705 113 S HA 0.396 4.866 4.470 0.000 0.000 0.280 113 S C -0.693 173.912 174.600 0.010 0.000 1.174 113 S CA -0.320 57.889 58.200 0.015 0.000 0.823 113 S CB 0.656 63.857 63.200 0.002 0.000 1.162 113 S HN 0.010 nan 8.310 nan 0.000 0.487 114 D N 1.035 121.467 120.400 0.052 0.000 2.378 114 D HA 0.073 4.713 4.640 0.000 0.000 0.227 114 D C 1.333 177.689 176.300 0.093 0.000 1.012 114 D CA 1.660 55.747 54.000 0.145 0.000 0.905 114 D CB -0.036 40.849 40.800 0.142 0.000 0.895 114 D HN 0.776 nan 8.370 nan 0.000 0.532 115 T N -3.606 110.941 114.554 -0.012 0.000 3.058 115 T HA 0.125 4.475 4.350 0.000 0.000 0.278 115 T C 0.604 175.208 174.700 -0.160 0.000 0.974 115 T CA -0.320 61.743 62.100 -0.061 0.000 0.893 115 T CB 0.479 69.333 68.868 -0.023 0.000 1.138 115 T HN 0.024 nan 8.240 nan 0.000 0.529 116 T N -0.286 114.163 114.554 -0.175 0.000 2.909 116 T HA 0.696 5.046 4.350 0.000 0.000 0.299 116 T C -1.310 173.281 174.700 -0.182 0.000 1.073 116 T CA -0.761 61.214 62.100 -0.207 0.000 0.999 116 T CB 1.462 70.277 68.868 -0.089 0.000 1.098 116 T HN 0.065 nan 8.240 nan 0.000 0.477 117 Y N 1.014 121.281 120.300 -0.054 0.000 2.307 117 Y HA 0.547 5.097 4.550 0.000 0.000 0.324 117 Y C 0.774 176.631 175.900 -0.072 0.000 1.238 117 Y CA -0.776 57.285 58.100 -0.065 0.000 1.280 117 Y CB 0.919 39.327 38.460 -0.087 0.000 1.248 117 Y HN 0.686 nan 8.280 nan 0.000 0.508 118 Q N 2.508 122.369 119.800 0.102 0.000 2.288 118 Q HA 0.199 4.539 4.340 0.000 0.000 0.258 118 Q C -1.191 174.732 176.000 -0.128 0.000 0.957 118 Q CA -0.178 55.580 55.803 -0.074 0.000 0.919 118 Q CB 0.564 29.212 28.738 -0.150 0.000 1.185 118 Q HN 0.449 nan 8.270 nan 0.000 0.408 119 E N 3.641 123.716 120.200 -0.209 0.000 2.191 119 E HA 0.347 4.697 4.350 0.000 0.000 0.278 119 E C -0.964 175.426 176.600 -0.350 0.000 0.972 119 E CA -0.340 55.971 56.400 -0.147 0.000 0.804 119 E CB 0.930 30.584 29.700 -0.077 0.000 1.110 119 E HN 0.501 nan 8.360 nan 0.000 0.394 120 F N 0.220 120.049 119.950 -0.203 0.000 2.507 120 F HA 0.258 4.785 4.527 0.000 0.000 0.325 120 F C 0.583 176.215 175.800 -0.280 0.000 1.116 120 F CA -0.692 57.080 58.000 -0.379 0.000 0.930 120 F CB 1.937 40.525 39.000 -0.686 0.000 1.146 120 F HN 0.016 nan 8.300 nan 0.000 0.447 121 T N 5.026 119.621 114.554 0.068 0.000 2.832 121 T HA 0.308 4.658 4.350 0.000 0.000 0.313 121 T C 1.400 176.168 174.700 0.113 0.000 1.035 121 T CA -0.333 61.792 62.100 0.042 0.000 0.950 121 T CB 0.398 69.312 68.868 0.077 0.000 0.984 121 T HN 0.508 nan 8.240 nan 0.000 0.486 122 L N 2.401 123.523 121.223 -0.169 0.000 2.156 122 L HA 0.124 4.465 4.340 0.000 0.000 0.208 122 L C 1.066 177.847 176.870 -0.149 0.000 1.095 122 L CA 0.353 55.000 54.840 -0.321 0.000 0.770 122 L CB -0.223 41.187 42.059 -1.081 0.000 0.914 122 L HN 0.444 nan 8.230 nan 0.000 0.439 123 L N 1.099 122.273 121.223 -0.081 0.000 2.534 123 L HA 0.198 4.538 4.340 0.000 0.000 0.271 123 L C 1.112 178.033 176.870 0.084 0.000 1.178 123 L CA 1.251 56.122 54.840 0.052 0.000 0.907 123 L CB 0.360 42.435 42.059 0.028 0.000 1.164 123 L HN 0.328 nan 8.230 nan 0.000 0.482 124 G N 2.470 111.346 108.800 0.126 0.000 2.199 124 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 124 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 124 G C 0.461 175.400 174.900 0.066 0.000 0.982 124 G CA 0.227 45.379 45.100 0.087 0.000 0.632 124 G HN 0.644 nan 8.290 nan 0.000 0.529 125 N N 0.482 119.235 118.700 0.087 0.000 2.619 125 N HA 0.615 5.355 4.740 0.000 0.000 0.294 125 N C -0.371 175.226 175.510 0.145 0.000 1.279 125 N CA 0.008 53.051 53.050 -0.011 0.000 0.867 125 N CB 1.449 39.804 38.487 -0.220 0.000 1.329 125 N HN 0.723 nan 8.380 nan 0.000 0.557 126 E N -0.510 119.718 120.200 0.047 0.000 2.317 126 E HA 0.495 4.845 4.350 0.000 0.000 0.270 126 E C -1.672 175.112 176.600 0.307 0.000 0.885 126 E CA -0.719 55.809 56.400 0.213 0.000 0.760 126 E CB 2.079 31.843 29.700 0.105 0.000 1.227 126 E HN 0.345 nan 8.360 nan 0.000 0.434 127 F N 1.752 121.872 119.950 0.284 0.000 2.493 127 F HA 0.497 5.024 4.527 0.000 0.000 0.329 127 F C -0.893 175.050 175.800 0.238 0.000 1.126 127 F CA -0.444 57.762 58.000 0.344 0.000 0.937 127 F CB 2.129 41.364 39.000 0.391 0.000 1.146 127 F HN 0.513 nan 8.300 nan 0.000 0.442 128 S N 6.471 122.040 115.700 -0.218 0.000 2.513 128 S HA 0.881 5.351 4.470 0.000 0.000 0.299 128 S C -1.291 173.202 174.600 -0.178 0.000 1.087 128 S CA -0.348 57.755 58.200 -0.162 0.000 1.012 128 S CB 0.911 64.025 63.200 -0.144 0.000 1.044 128 S HN 0.658 nan 8.310 nan 0.000 0.485 129 F N 0.558 120.383 119.950 -0.209 0.000 2.693 129 F HA 0.702 5.229 4.527 0.000 0.000 0.309 129 F C -1.539 174.217 175.800 -0.072 0.000 1.129 129 F CA -1.107 56.816 58.000 -0.129 0.000 0.948 129 F CB 0.531 39.507 39.000 -0.040 0.000 1.315 129 F HN 0.308 nan 8.300 nan 0.000 0.447 130 D N 1.385 121.805 120.400 0.034 0.000 2.181 130 D HA 0.639 5.279 4.640 0.000 0.000 0.248 130 D C -1.173 175.202 176.300 0.125 0.000 1.020 130 D CA -0.319 53.653 54.000 -0.046 0.000 0.891 130 D CB 2.391 43.200 40.800 0.014 0.000 1.187 130 D HN 0.663 nan 8.370 nan 0.000 0.443 131 V N 1.286 121.201 119.914 0.001 0.000 2.932 131 V HA 0.332 4.452 4.120 0.000 0.000 0.307 131 V C -1.826 174.268 176.094 -0.000 0.000 1.147 131 V CA -0.696 61.638 62.300 0.056 0.000 0.951 131 V CB 2.452 34.348 31.823 0.122 0.000 1.031 131 V HN 0.450 nan 8.190 nan 0.000 0.426 132 D N 4.018 124.398 120.400 -0.033 0.000 2.453 132 D HA 0.338 4.978 4.640 0.000 0.000 0.238 132 D C 0.392 176.673 176.300 -0.031 0.000 1.088 132 D CA -0.008 53.975 54.000 -0.028 0.000 0.854 132 D CB 1.921 42.699 40.800 -0.037 0.000 1.076 132 D HN 0.573 nan 8.370 nan 0.000 0.533 133 V N 1.793 121.721 119.914 0.024 0.000 3.376 133 V HA 0.093 4.213 4.120 0.000 0.000 0.313 133 V C 1.766 177.838 176.094 -0.037 0.000 1.393 133 V CA 0.639 62.962 62.300 0.039 0.000 1.125 133 V CB -0.250 31.695 31.823 0.202 0.000 1.037 133 V HN 0.435 nan 8.190 nan 0.000 0.440 134 S N 0.691 116.357 115.700 -0.057 0.000 2.400 134 S HA -0.220 4.250 4.470 0.000 0.000 0.232 134 S C 1.609 176.162 174.600 -0.079 0.000 1.025 134 S CA 1.464 59.616 58.200 -0.080 0.000 0.993 134 S CB -0.544 62.617 63.200 -0.066 0.000 0.808 134 S HN 0.623 nan 8.310 nan 0.000 0.478 135 Q N 0.838 120.598 119.800 -0.068 0.000 2.222 135 Q HA 0.430 4.770 4.340 0.000 0.000 0.206 135 Q C -0.525 175.418 176.000 -0.095 0.000 0.877 135 Q CA 0.103 55.866 55.803 -0.067 0.000 0.958 135 Q CB 0.020 28.733 28.738 -0.042 0.000 1.075 135 Q HN 0.593 nan 8.270 nan 0.000 0.483 136 L N 3.344 124.499 121.223 -0.114 0.000 2.295 136 L HA 0.385 4.725 4.340 0.000 0.000 0.281 136 L C -2.140 174.624 176.870 -0.176 0.000 1.018 136 L CA -1.574 53.169 54.840 -0.162 0.000 0.841 136 L CB 1.462 43.438 42.059 -0.138 0.000 1.218 136 L HN -0.088 nan 8.230 nan 0.000 0.424 137 P HA 0.194 nan 4.420 nan 0.000 0.310 137 P C -0.435 176.732 177.300 -0.222 0.000 1.309 137 P CA -0.786 62.203 63.100 -0.184 0.000 0.769 137 P CB 0.945 32.554 31.700 -0.151 0.000 1.327 138 c N -0.789 117.691 118.600 -0.200 0.000 2.611 138 c HA 0.391 4.961 4.570 0.000 0.000 0.416 138 c C 1.920 175.863 174.090 -0.245 0.000 1.366 138 c CA 2.033 58.228 56.329 -0.222 0.000 1.761 138 c CB -1.229 41.173 42.510 -0.181 0.000 2.619 138 c HN 0.968 nan 8.230 nan 0.000 0.606 139 G N 2.136 110.756 108.800 -0.300 0.000 2.213 139 G HA2 -0.189 3.771 3.960 0.000 0.000 0.236 139 G HA3 -0.189 3.771 3.960 0.000 0.000 0.236 139 G C -0.394 174.281 174.900 -0.375 0.000 0.991 139 G CA -0.039 44.878 45.100 -0.305 0.000 0.629 139 G HN 0.542 nan 8.290 nan 0.000 0.517 140 L N 0.554 121.521 121.223 -0.427 0.000 2.334 140 L HA 0.776 5.116 4.340 0.000 0.000 0.270 140 L C -0.026 176.537 176.870 -0.512 0.000 1.018 140 L CA -1.074 53.465 54.840 -0.500 0.000 0.811 140 L CB 1.829 43.555 42.059 -0.556 0.000 1.271 140 L HN 0.165 nan 8.230 nan 0.000 0.443 141 N N 0.490 118.846 118.700 -0.573 0.000 2.519 141 N HA 0.441 5.181 4.740 0.000 0.000 0.286 141 N C -0.816 174.594 175.510 -0.166 0.000 1.079 141 N CA -0.356 52.384 53.050 -0.517 0.000 0.878 141 N CB 1.988 39.880 38.487 -0.992 0.000 1.375 141 N HN 0.671 nan 8.380 nan 0.000 0.514 142 G N 1.709 110.531 108.800 0.036 0.000 2.404 142 G HA2 0.631 4.591 3.960 0.000 0.000 0.316 142 G HA3 0.631 4.591 3.960 0.000 0.000 0.316 142 G C -0.584 174.653 174.900 0.561 0.000 1.074 142 G CA -0.406 44.872 45.100 0.296 0.000 0.989 142 G HN 0.618 nan 8.290 nan 0.000 0.430 143 A N 2.884 126.086 122.820 0.637 0.000 2.330 143 A HA 0.785 5.105 4.320 0.000 0.000 0.327 143 A C -0.746 177.080 177.584 0.404 0.000 1.155 143 A CA -0.690 51.701 52.037 0.589 0.000 0.803 143 A CB 1.535 20.877 19.000 0.570 0.000 1.208 143 A HN 0.915 nan 8.150 nan 0.000 0.477 144 L N 3.634 124.996 121.223 0.232 0.000 2.372 144 L HA 0.761 5.101 4.340 0.000 0.000 0.273 144 L C -1.402 175.464 176.870 -0.007 0.000 0.989 144 L CA -0.597 54.053 54.840 -0.317 0.000 0.841 144 L CB 0.986 42.488 42.059 -0.928 0.000 1.225 144 L HN 0.868 nan 8.230 nan 0.000 0.414 145 Y N 2.299 122.383 120.300 -0.360 0.000 2.689 145 Y HA 0.729 5.279 4.550 0.000 0.000 0.333 145 Y C -1.869 173.745 175.900 -0.475 0.000 1.190 145 Y CA -1.973 55.998 58.100 -0.215 0.000 1.063 145 Y CB 0.971 39.452 38.460 0.036 0.000 1.294 145 Y HN 0.262 nan 8.280 nan 0.000 0.466 146 F N 1.151 121.103 119.950 0.003 0.000 2.532 146 F HA 0.738 5.265 4.527 0.000 0.000 0.321 146 F C -0.414 175.393 175.800 0.013 0.000 1.089 146 F CA -1.028 56.887 58.000 -0.141 0.000 0.926 146 F CB 2.474 41.347 39.000 -0.211 0.000 1.168 146 F HN 0.556 nan 8.300 nan 0.000 0.459 147 V N -1.113 118.853 119.914 0.087 0.000 2.925 147 V HA 0.553 4.673 4.120 0.000 0.000 0.311 147 V C -0.409 175.660 176.094 -0.042 0.000 1.104 147 V CA -0.981 61.339 62.300 0.032 0.000 0.954 147 V CB 1.611 33.405 31.823 -0.048 0.000 1.022 147 V HN 0.635 nan 8.190 nan 0.000 0.427 148 S N 4.394 120.059 115.700 -0.058 0.000 4.183 148 S HA 0.457 4.927 4.470 0.000 0.000 0.195 148 S C -0.024 174.519 174.600 -0.094 0.000 1.421 148 S CA -0.218 57.936 58.200 -0.076 0.000 0.920 148 S CB -0.886 62.270 63.200 -0.075 0.000 1.525 148 S HN 0.664 nan 8.310 nan 0.000 0.447 149 M N 1.439 120.965 119.600 -0.123 0.000 2.368 149 M HA 0.312 4.792 4.480 0.000 0.000 0.311 149 M C -0.116 176.155 176.300 -0.049 0.000 1.168 149 M CA -0.748 54.475 55.300 -0.127 0.000 1.044 149 M CB 0.646 33.087 32.600 -0.265 0.000 1.506 149 M HN 0.145 nan 8.290 nan 0.000 0.475 150 D N 0.804 121.210 120.400 0.009 0.000 2.345 150 D HA 0.208 4.849 4.640 0.000 0.000 0.247 150 D C 0.566 176.942 176.300 0.128 0.000 1.108 150 D CA 0.050 54.078 54.000 0.047 0.000 0.894 150 D CB 1.411 42.242 40.800 0.052 0.000 1.203 150 D HN 0.704 nan 8.370 nan 0.000 0.430 151 A N 2.300 125.174 122.820 0.091 0.000 2.019 151 A HA -0.189 4.131 4.320 0.000 0.000 0.219 151 A C 1.317 178.916 177.584 0.025 0.000 1.164 151 A CA 1.472 53.578 52.037 0.115 0.000 0.644 151 A CB -0.189 18.831 19.000 0.034 0.000 0.805 151 A HN 0.599 nan 8.150 nan 0.000 0.449 152 D N -2.657 117.741 120.400 -0.004 0.000 2.349 152 D HA 0.282 4.922 4.640 0.000 0.000 0.214 152 D C 1.141 177.399 176.300 -0.069 0.000 1.063 152 D CA 0.799 54.752 54.000 -0.078 0.000 0.847 152 D CB -0.552 40.223 40.800 -0.042 0.000 0.933 152 D HN 0.735 nan 8.370 nan 0.000 0.513 153 G N -0.346 108.490 108.800 0.060 0.000 2.159 153 G HA2 -0.111 3.849 3.960 0.000 0.000 0.256 153 G HA3 -0.111 3.849 3.960 0.000 0.000 0.256 153 G C 1.141 176.122 174.900 0.135 0.000 0.977 153 G CA 0.363 45.563 45.100 0.167 0.000 0.652 153 G HN 1.393 nan 8.290 nan 0.000 0.531 154 G N -2.495 106.373 108.800 0.113 0.000 2.179 154 G HA2 -0.111 3.849 3.960 0.000 0.000 0.220 154 G HA3 -0.111 3.849 3.960 0.000 0.000 0.220 154 G C 1.286 176.271 174.900 0.141 0.000 0.990 154 G CA 1.015 46.215 45.100 0.167 0.000 0.646 154 G HN 1.413 nan 8.290 nan 0.000 0.517 155 V N 1.977 121.930 119.914 0.064 0.000 2.332 155 V HA -0.212 3.908 4.120 0.000 0.000 0.248 155 V C 3.090 179.176 176.094 -0.013 0.000 1.055 155 V CA 3.294 65.613 62.300 0.031 0.000 1.038 155 V CB -0.742 31.083 31.823 0.003 0.000 0.651 155 V HN 1.070 nan 8.190 nan 0.000 0.450 156 S N 0.006 115.680 115.700 -0.044 0.000 2.402 156 S HA -0.194 4.276 4.470 0.000 0.000 0.229 156 S C 1.886 176.391 174.600 -0.158 0.000 1.021 156 S CA 1.355 59.507 58.200 -0.080 0.000 0.974 156 S CB -0.351 62.806 63.200 -0.071 0.000 0.800 156 S HN 0.656 nan 8.310 nan 0.000 0.484 157 K N -0.301 119.943 120.400 -0.260 0.000 2.262 157 K HA 0.130 4.450 4.320 0.000 0.000 0.200 157 K C -0.564 175.511 176.600 -0.875 0.000 1.049 157 K CA 0.591 56.517 56.287 -0.602 0.000 0.979 157 K CB 0.097 32.111 32.500 -0.810 0.000 0.773 157 K HN 0.471 nan 8.250 nan 0.000 0.474 158 Y N 0.648 120.942 120.300 -0.011 0.000 2.681 158 Y HA 0.202 4.752 4.550 0.000 0.000 0.347 158 Y C -2.037 173.855 175.900 -0.014 0.000 1.029 158 Y CA -2.766 55.329 58.100 -0.009 0.000 1.279 158 Y CB 1.094 39.554 38.460 -0.000 0.000 1.096 158 Y HN -0.042 nan 8.280 nan 0.000 0.580 159 P HA -0.166 nan 4.420 nan 0.000 0.223 159 P C 1.163 178.479 177.300 0.026 0.000 1.144 159 P CA 1.575 64.689 63.100 0.024 0.000 0.783 159 P CB 0.025 31.726 31.700 0.001 0.000 0.771 160 T N -4.559 110.026 114.554 0.052 0.000 3.118 160 T HA -0.019 4.331 4.350 0.000 0.000 0.260 160 T C 0.855 175.550 174.700 -0.008 0.000 1.139 160 T CA -0.004 62.109 62.100 0.021 0.000 1.085 160 T CB -0.823 68.066 68.868 0.035 0.000 0.934 160 T HN -0.001 nan 8.240 nan 0.000 0.518 161 N N 2.175 120.885 118.700 0.017 0.000 2.546 161 N HA 0.218 4.958 4.740 0.000 0.000 0.238 161 N C 0.639 176.136 175.510 -0.022 0.000 0.984 161 N CA -0.214 52.826 53.050 -0.017 0.000 0.935 161 N CB 1.476 39.989 38.487 0.042 0.000 1.122 161 N HN 0.289 nan 8.380 nan 0.000 0.510 162 T N -0.301 114.215 114.554 -0.064 0.000 3.044 162 T HA 0.325 4.675 4.350 0.000 0.000 0.260 162 T C 1.355 176.022 174.700 -0.055 0.000 1.019 162 T CA 0.258 62.327 62.100 -0.052 0.000 0.921 162 T CB 0.269 69.100 68.868 -0.063 0.000 1.053 162 T HN 0.282 nan 8.240 nan 0.000 0.533 163 A N 1.838 124.609 122.820 -0.082 0.000 1.874 163 A HA 0.574 4.894 4.320 0.000 0.000 0.214 163 A C 1.886 179.542 177.584 0.120 0.000 1.189 163 A CA 0.996 53.002 52.037 -0.051 0.000 0.615 163 A CB -1.342 17.561 19.000 -0.162 0.000 0.830 163 A HN 1.334 nan 8.150 nan 0.000 0.443 164 G N -1.689 107.147 108.800 0.059 0.000 2.601 164 G HA2 0.036 3.996 3.960 0.000 0.000 0.261 164 G HA3 0.036 3.996 3.960 0.000 0.000 0.261 164 G C 1.157 176.062 174.900 0.009 0.000 1.289 164 G CA 1.028 46.148 45.100 0.034 0.000 0.920 164 G HN 1.524 nan 8.290 nan 0.000 0.571 165 A N -0.536 122.159 122.820 -0.208 0.000 2.019 165 A HA -0.012 4.308 4.320 0.000 0.000 0.219 165 A C 2.257 179.661 177.584 -0.299 0.000 1.164 165 A CA 2.630 54.305 52.037 -0.603 0.000 0.644 165 A CB -0.439 17.807 19.000 -1.257 0.000 0.805 165 A HN 0.993 nan 8.150 nan 0.000 0.449 166 K N -1.774 118.559 120.400 -0.112 0.000 2.152 166 K HA -0.154 4.166 4.320 0.000 0.000 0.206 166 K C 0.369 176.871 176.600 -0.163 0.000 1.048 166 K CA 1.481 57.744 56.287 -0.040 0.000 0.933 166 K CB -0.197 32.316 32.500 0.023 0.000 0.721 166 K HN 0.591 nan 8.250 nan 0.000 0.447 167 Y N -0.435 119.934 120.300 0.116 0.000 2.681 167 Y HA 0.269 4.819 4.550 0.000 0.000 0.267 167 Y C 0.681 176.680 175.900 0.164 0.000 1.166 167 Y CA -0.016 58.165 58.100 0.135 0.000 1.209 167 Y CB 1.181 39.675 38.460 0.056 0.000 1.161 167 Y HN 0.201 nan 8.280 nan 0.000 0.534 168 G N 1.741 110.714 108.800 0.287 0.000 2.295 168 G HA2 -0.307 3.653 3.960 0.000 0.000 0.287 168 G HA3 -0.307 3.653 3.960 0.000 0.000 0.287 168 G C 0.308 175.465 174.900 0.429 0.000 1.055 168 G CA 0.559 45.934 45.100 0.458 0.000 0.922 168 G HN 0.458 nan 8.290 nan 0.000 0.503 169 T N -3.471 111.279 114.554 0.326 0.000 2.881 169 T HA 0.717 5.067 4.350 0.000 0.000 0.278 169 T C 1.572 176.420 174.700 0.247 0.000 0.982 169 T CA 0.582 62.833 62.100 0.252 0.000 0.989 169 T CB 1.926 70.888 68.868 0.157 0.000 1.058 169 T HN 2.079 nan 8.240 nan 0.000 0.529 170 G N -0.355 108.557 108.800 0.187 0.000 2.141 170 G HA2 -0.251 3.709 3.960 0.000 0.000 0.242 170 G HA3 -0.251 3.709 3.960 0.000 0.000 0.242 170 G C -0.163 174.772 174.900 0.060 0.000 0.982 170 G CA 0.170 45.347 45.100 0.129 0.000 0.662 170 G HN 1.113 nan 8.290 nan 0.000 0.527 171 Y N 1.277 121.556 120.300 -0.035 0.000 2.578 171 Y HA 0.376 4.926 4.550 0.000 0.000 0.339 171 Y C 0.989 176.876 175.900 -0.021 0.000 1.231 171 Y CA 0.069 58.126 58.100 -0.073 0.000 1.461 171 Y CB 0.493 39.002 38.460 0.082 0.000 1.323 171 Y HN 0.996 nan 8.280 nan 0.000 0.590 172 c N 3.780 121.797 118.600 -0.972 0.000 3.284 172 c HA 0.796 5.366 4.570 0.000 0.000 0.338 172 c C -1.474 172.085 174.090 -0.883 0.000 1.237 172 c CA -0.610 55.293 56.329 -0.710 0.000 1.276 172 c CB 1.001 43.322 42.510 -0.315 0.000 1.601 172 c HN 1.004 nan 8.230 nan 0.000 0.494 173 D N -0.230 119.885 120.400 -0.475 0.000 2.768 173 D HA 0.471 5.112 4.640 0.000 0.000 0.327 173 D C 0.549 176.772 176.300 -0.129 0.000 1.302 173 D CA 0.223 54.079 54.000 -0.240 0.000 0.897 173 D CB 0.682 41.415 40.800 -0.113 0.000 1.420 173 D HN 0.933 nan 8.370 nan 0.000 0.494 174 S N -1.404 114.227 115.700 -0.116 0.000 2.603 174 S HA -0.102 4.368 4.470 0.000 0.000 0.229 174 S C 0.858 175.407 174.600 -0.085 0.000 0.972 174 S CA 0.404 58.553 58.200 -0.086 0.000 0.935 174 S CB -0.371 62.766 63.200 -0.106 0.000 0.769 174 S HN 0.418 nan 8.310 nan 0.000 0.536 175 Q N 0.048 119.791 119.800 -0.095 0.000 2.360 175 Q HA 0.254 4.594 4.340 0.000 0.000 0.202 175 Q C 0.490 176.505 176.000 0.025 0.000 0.915 175 Q CA 0.026 55.792 55.803 -0.063 0.000 0.943 175 Q CB -0.627 28.069 28.738 -0.071 0.000 1.064 175 Q HN 0.670 nan 8.270 nan 0.000 0.511 176 c N 2.752 121.354 118.600 0.003 0.000 3.896 176 c HA -0.107 4.463 4.570 0.000 0.000 0.300 176 c C -2.067 172.047 174.090 0.041 0.000 1.322 176 c CA -0.960 55.370 56.329 0.002 0.000 2.130 176 c CB -2.083 40.427 42.510 0.001 0.000 1.363 176 c HN 0.339 nan 8.230 nan 0.000 0.642 177 P HA 0.017 nan 4.420 nan 0.000 0.258 177 P C 0.535 177.686 177.300 -0.249 0.000 1.172 177 P CA 1.026 64.061 63.100 -0.107 0.000 0.762 177 P CB 0.402 32.115 31.700 0.022 0.000 0.764 178 R N 2.218 122.412 120.500 -0.511 0.000 2.362 178 R HA 0.024 4.364 4.340 0.000 0.000 0.227 178 R C 1.415 177.490 176.300 -0.375 0.000 0.905 178 R CA 0.216 56.128 56.100 -0.313 0.000 1.067 178 R CB 0.119 30.301 30.300 -0.197 0.000 1.078 178 R HN 0.559 nan 8.270 nan 0.000 0.516 179 D N 0.567 120.595 120.400 -0.620 0.000 2.355 179 D HA -0.069 4.571 4.640 0.000 0.000 0.218 179 D C 0.415 176.692 176.300 -0.038 0.000 1.004 179 D CA 0.139 53.911 54.000 -0.381 0.000 0.880 179 D CB 0.169 40.686 40.800 -0.471 0.000 0.911 179 D HN 0.134 nan 8.370 nan 0.000 0.528 180 L N 1.083 122.292 121.223 -0.023 0.000 2.455 180 L HA 0.106 4.446 4.340 0.000 0.000 0.272 180 L C 1.692 178.636 176.870 0.124 0.000 1.174 180 L CA -0.179 54.704 54.840 0.071 0.000 0.869 180 L CB 0.849 42.969 42.059 0.103 0.000 1.130 180 L HN -0.231 nan 8.230 nan 0.000 0.474 181 K N 2.684 123.094 120.400 0.016 0.000 2.296 181 K HA 0.093 4.413 4.320 0.000 0.000 0.200 181 K C -0.472 175.891 176.600 -0.395 0.000 1.048 181 K CA 0.939 57.131 56.287 -0.159 0.000 0.966 181 K CB 0.207 32.417 32.500 -0.484 0.000 0.754 181 K HN 0.258 nan 8.250 nan 0.000 0.466 182 F N 0.589 120.597 119.950 0.096 0.000 2.562 182 F HA 0.433 4.960 4.527 0.000 0.000 0.319 182 F C -0.510 175.313 175.800 0.037 0.000 1.154 182 F CA -0.813 57.220 58.000 0.055 0.000 0.931 182 F CB 1.361 40.388 39.000 0.046 0.000 1.198 182 F HN -0.264 nan 8.300 nan 0.000 0.444 183 I N 3.359 124.020 120.570 0.151 0.000 2.533 183 I HA 0.303 4.473 4.170 0.000 0.000 0.290 183 I C -0.560 175.504 176.117 -0.089 0.000 1.056 183 I CA -1.010 60.313 61.300 0.038 0.000 1.057 183 I CB 1.860 39.872 38.000 0.021 0.000 1.240 183 I HN 0.543 nan 8.210 nan 0.000 0.423 184 N N 4.415 122.959 118.700 -0.261 0.000 2.727 184 N HA -0.197 4.543 4.740 0.000 0.000 0.249 184 N C 0.861 176.135 175.510 -0.393 0.000 1.048 184 N CA 1.462 54.064 53.050 -0.747 0.000 0.714 184 N CB -1.070 36.734 38.487 -1.139 0.000 0.959 184 N HN 1.169 nan 8.380 nan 0.000 0.544 185 G N -1.817 106.942 108.800 -0.068 0.000 2.189 185 G HA2 -0.351 3.609 3.960 0.000 0.000 0.267 185 G HA3 -0.351 3.609 3.960 0.000 0.000 0.267 185 G C -0.102 174.840 174.900 0.069 0.000 0.975 185 G CA 0.887 46.011 45.100 0.040 0.000 0.644 185 G HN 0.606 nan 8.290 nan 0.000 0.537 186 Q N -0.419 119.429 119.800 0.078 0.000 2.399 186 Q HA 0.766 5.106 4.340 0.000 0.000 0.276 186 Q C 0.371 176.452 176.000 0.135 0.000 1.098 186 Q CA -0.425 55.432 55.803 0.090 0.000 0.827 186 Q CB 2.043 30.799 28.738 0.030 0.000 1.386 186 Q HN 0.617 nan 8.270 nan 0.000 0.443 187 A N 1.031 123.831 122.820 -0.034 0.000 2.267 187 A HA 0.229 4.549 4.320 0.000 0.000 0.271 187 A C 0.237 177.562 177.584 -0.431 0.000 1.131 187 A CA -0.106 51.654 52.037 -0.462 0.000 0.818 187 A CB 0.144 18.666 19.000 -0.796 0.000 1.118 187 A HN 0.756 nan 8.150 nan 0.000 0.501 188 N N -1.044 117.304 118.700 -0.586 0.000 2.365 188 N HA 0.083 4.823 4.740 0.000 0.000 0.257 188 N C 0.657 175.957 175.510 -0.351 0.000 1.287 188 N CA 0.340 53.220 53.050 -0.284 0.000 0.882 188 N CB 0.506 39.017 38.487 0.040 0.000 1.250 188 N HN 0.317 nan 8.380 nan 0.000 0.507 189 V N -0.003 119.350 119.914 -0.935 0.000 2.515 189 V HA 0.019 4.139 4.120 0.000 0.000 0.250 189 V C 0.348 176.226 176.094 -0.360 0.000 1.058 189 V CA 1.289 62.950 62.300 -1.065 0.000 1.064 189 V CB -0.159 30.811 31.823 -1.421 0.000 0.675 189 V HN 0.289 nan 8.190 nan 0.000 0.461 190 E N 0.091 120.104 120.200 -0.313 0.000 2.265 190 E HA 0.395 4.745 4.350 0.000 0.000 0.272 190 E C 1.025 177.562 176.600 -0.105 0.000 1.067 190 E CA 0.581 56.867 56.400 -0.190 0.000 0.900 190 E CB 0.369 29.932 29.700 -0.228 0.000 1.017 190 E HN 0.583 nan 8.360 nan 0.000 0.431 191 G N 3.789 112.575 108.800 -0.023 0.000 2.157 191 G HA2 -0.261 3.699 3.960 0.000 0.000 0.248 191 G HA3 -0.261 3.699 3.960 0.000 0.000 0.248 191 G C -0.215 174.732 174.900 0.079 0.000 0.979 191 G CA -0.376 44.728 45.100 0.007 0.000 0.650 191 G HN 0.654 nan 8.290 nan 0.000 0.529 192 W N 1.869 123.144 121.300 -0.042 0.000 2.381 192 W HA 0.480 5.140 4.660 0.000 0.000 0.321 192 W C -0.566 175.992 176.519 0.064 0.000 1.407 192 W CA 0.411 57.784 57.345 0.048 0.000 1.274 192 W CB 0.569 30.132 29.460 0.171 0.000 1.310 192 W HN 0.108 nan 8.180 nan 0.000 0.551 193 E N 7.270 127.272 120.200 -0.330 0.000 2.155 193 E HA 0.308 4.659 4.350 0.000 0.000 0.264 193 E C -2.255 174.108 176.600 -0.395 0.000 0.886 193 E CA -2.057 54.207 56.400 -0.226 0.000 0.752 193 E CB 1.744 31.349 29.700 -0.159 0.000 1.133 193 E HN 0.144 nan 8.360 nan 0.000 0.414 194 P HA 0.041 nan 4.420 nan 0.000 0.269 194 P C -0.486 176.770 177.300 -0.073 0.000 1.209 194 P CA 0.061 63.134 63.100 -0.045 0.000 0.776 194 P CB 0.633 32.389 31.700 0.092 0.000 0.876 195 S N 1.008 116.674 115.700 -0.058 0.000 2.531 195 S HA 0.045 4.515 4.470 0.000 0.000 0.279 195 S C 1.429 176.041 174.600 0.021 0.000 1.305 195 S CA -0.144 58.044 58.200 -0.021 0.000 1.058 195 S CB 0.145 63.332 63.200 -0.021 0.000 0.899 195 S HN 0.538 nan 8.310 nan 0.000 0.493 196 S N 2.193 117.918 115.700 0.042 0.000 2.481 196 S HA -0.106 4.364 4.470 0.000 0.000 0.231 196 S C 1.123 175.769 174.600 0.077 0.000 0.996 196 S CA 0.748 58.979 58.200 0.052 0.000 0.942 196 S CB -0.276 62.953 63.200 0.049 0.000 0.768 196 S HN 0.842 nan 8.310 nan 0.000 0.520 197 N N 0.483 119.255 118.700 0.120 0.000 2.159 197 N HA 0.122 4.862 4.740 0.000 0.000 0.217 197 N C -0.604 175.061 175.510 0.259 0.000 1.223 197 N CA -0.261 52.901 53.050 0.187 0.000 0.896 197 N CB -0.172 38.449 38.487 0.224 0.000 1.064 197 N HN 0.263 nan 8.380 nan 0.000 0.518 198 N N 0.607 119.367 118.700 0.099 0.000 2.461 198 N HA 0.397 5.137 4.740 0.000 0.000 0.284 198 N C -0.163 175.316 175.510 -0.050 0.000 1.049 198 N CA -0.235 52.766 53.050 -0.082 0.000 0.889 198 N CB 2.107 40.300 38.487 -0.490 0.000 1.365 198 N HN 0.123 nan 8.380 nan 0.000 0.499 199 A N 3.118 125.924 122.820 -0.024 0.000 2.209 199 A HA 0.004 4.324 4.320 0.000 0.000 0.212 199 A C 1.068 178.628 177.584 -0.040 0.000 1.158 199 A CA 0.803 52.827 52.037 -0.021 0.000 0.742 199 A CB -0.032 18.962 19.000 -0.010 0.000 0.790 199 A HN 0.685 nan 8.150 nan 0.000 0.472 200 N N -0.617 118.049 118.700 -0.056 0.000 2.197 200 N HA 0.041 4.781 4.740 0.000 0.000 0.201 200 N C 0.338 175.891 175.510 0.070 0.000 1.148 200 N CA 1.029 54.067 53.050 -0.019 0.000 0.883 200 N CB 0.767 39.218 38.487 -0.060 0.000 1.012 200 N HN 0.616 nan 8.380 nan 0.000 0.507 201 T N -2.621 111.951 114.554 0.030 0.000 2.907 201 T HA 0.851 5.201 4.350 0.000 0.000 0.290 201 T C 0.200 174.969 174.700 0.115 0.000 1.066 201 T CA -0.794 61.362 62.100 0.093 0.000 1.012 201 T CB 2.668 71.482 68.868 -0.091 0.000 1.184 201 T HN 0.019 nan 8.240 nan 0.000 0.522 202 G N -0.178 108.602 108.800 -0.033 0.000 2.682 202 G HA2 0.600 4.560 3.960 0.000 0.000 0.303 202 G HA3 0.600 4.560 3.960 0.000 0.000 0.303 202 G C -1.990 172.263 174.900 -1.079 0.000 1.341 202 G CA -0.830 43.870 45.100 -0.667 0.000 0.784 202 G HN 0.738 nan 8.290 nan 0.000 0.497 203 I N 1.103 120.923 120.570 -1.249 0.000 2.499 203 I HA 0.549 4.719 4.170 0.000 0.000 0.288 203 I C 0.745 176.446 176.117 -0.693 0.000 1.048 203 I CA -0.573 60.272 61.300 -0.759 0.000 1.062 203 I CB 0.890 38.692 38.000 -0.331 0.000 1.238 203 I HN 0.707 nan 8.210 nan 0.000 0.426 204 G N 3.041 111.651 108.800 -0.316 0.000 2.552 204 G HA2 0.493 4.453 3.960 0.000 0.000 0.318 204 G HA3 0.493 4.453 3.960 0.000 0.000 0.318 204 G C 0.808 175.697 174.900 -0.018 0.000 1.240 204 G CA -0.252 44.882 45.100 0.056 0.000 1.002 204 G HN 0.708 nan 8.290 nan 0.000 0.493 205 G N -1.864 106.908 108.800 -0.045 0.000 2.679 205 G HA2 0.127 4.087 3.960 0.000 0.000 0.212 205 G HA3 0.127 4.087 3.960 0.000 0.000 0.212 205 G C 0.530 175.434 174.900 0.007 0.000 1.137 205 G CA 0.333 45.383 45.100 -0.085 0.000 0.787 205 G HN 0.615 nan 8.290 nan 0.000 0.534 206 H N -1.777 117.282 119.070 -0.019 0.000 2.679 206 H HA 0.571 5.127 4.556 0.000 0.000 0.367 206 H C -0.054 175.248 175.328 -0.042 0.000 1.162 206 H CA -0.726 55.301 56.048 -0.035 0.000 1.181 206 H CB 2.239 31.973 29.762 -0.047 0.000 1.693 206 H HN 0.181 nan 8.280 nan 0.000 0.538 207 G N -0.188 108.657 108.800 0.075 0.000 2.605 207 G HA2 0.392 4.353 3.960 0.000 0.000 0.296 207 G HA3 0.392 4.353 3.960 0.000 0.000 0.296 207 G C -1.333 173.552 174.900 -0.026 0.000 1.304 207 G CA -0.603 44.498 45.100 0.003 0.000 0.941 207 G HN 0.451 nan 8.290 nan 0.000 0.475 208 S N -0.753 114.923 115.700 -0.039 0.000 2.640 208 S HA 0.517 4.987 4.470 0.000 0.000 0.320 208 S C -0.224 174.323 174.600 -0.088 0.000 1.097 208 S CA -0.641 57.521 58.200 -0.064 0.000 1.092 208 S CB -0.316 62.851 63.200 -0.055 0.000 0.988 208 S HN 0.736 nan 8.310 nan 0.000 0.470 209 c N 3.960 122.516 118.600 -0.073 0.000 2.365 209 c HA 0.966 5.537 4.570 0.000 0.000 0.349 209 c C 0.375 174.421 174.090 -0.074 0.000 1.191 209 c CA -0.732 55.556 56.329 -0.068 0.000 2.114 209 c CB -0.528 41.961 42.510 -0.035 0.000 2.367 209 c HN 1.097 nan 8.230 nan 0.000 0.530 210 c N -0.241 118.319 118.600 -0.067 0.000 3.045 210 c HA 0.546 5.116 4.570 0.000 0.000 0.338 210 c C -0.469 173.620 174.090 -0.002 0.000 1.267 210 c CA -0.737 55.563 56.329 -0.048 0.000 1.177 210 c CB -0.027 42.432 42.510 -0.086 0.000 1.380 210 c HN 0.836 nan 8.230 nan 0.000 0.469 211 S N 1.169 116.887 115.700 0.030 0.000 2.560 211 S HA 0.397 4.867 4.470 0.000 0.000 0.284 211 S C -0.247 174.461 174.600 0.180 0.000 1.327 211 S CA 0.196 58.474 58.200 0.129 0.000 1.055 211 S CB 0.329 63.549 63.200 0.032 0.000 0.868 211 S HN 0.842 nan 8.310 nan 0.000 0.506 212 E N 1.471 121.888 120.200 0.362 0.000 2.246 212 E HA 0.407 4.757 4.350 0.000 0.000 0.266 212 E C -1.471 175.480 176.600 0.585 0.000 0.880 212 E CA -0.723 55.894 56.400 0.362 0.000 0.762 212 E CB 0.960 30.745 29.700 0.141 0.000 1.180 212 E HN 0.436 nan 8.360 nan 0.000 0.416 213 M N 4.784 124.736 119.600 0.587 0.000 2.036 213 M HA 0.288 4.768 4.480 0.000 0.000 0.337 213 M C -1.559 175.049 176.300 0.513 0.000 1.012 213 M CA -0.572 55.114 55.300 0.644 0.000 0.962 213 M CB 0.803 33.808 32.600 0.675 0.000 1.423 213 M HN 0.252 nan 8.290 nan 0.000 0.405 214 D N 6.295 126.949 120.400 0.424 0.000 2.453 214 D HA 0.174 4.814 4.640 0.000 0.000 0.223 214 D C 1.244 177.765 176.300 0.369 0.000 1.183 214 D CA 0.164 54.381 54.000 0.361 0.000 0.933 214 D CB 0.549 41.522 40.800 0.289 0.000 1.038 214 D HN 0.689 nan 8.370 nan 0.000 0.513 215 I N 0.326 121.148 120.570 0.420 0.000 2.252 215 I HA -0.084 4.086 4.170 0.000 0.000 0.245 215 I C 0.944 177.406 176.117 0.574 0.000 1.102 215 I CA 0.895 62.471 61.300 0.459 0.000 1.385 215 I CB 0.337 38.607 38.000 0.450 0.000 1.064 215 I HN 0.332 nan 8.210 nan 0.000 0.414 216 W N 2.062 123.523 121.300 0.270 0.000 3.036 216 W HA 0.379 5.039 4.660 0.000 0.000 0.337 216 W C -1.383 175.300 176.519 0.274 0.000 1.055 216 W CA -0.478 57.053 57.345 0.311 0.000 1.248 216 W CB 1.622 31.358 29.460 0.460 0.000 1.335 216 W HN -0.087 nan 8.180 nan 0.000 0.446 217 E N 4.093 124.209 120.200 -0.140 0.000 2.279 217 E HA 0.636 4.986 4.350 0.000 0.000 0.252 217 E C -0.658 175.662 176.600 -0.466 0.000 0.894 217 E CA -0.245 56.089 56.400 -0.111 0.000 0.785 217 E CB 1.882 31.636 29.700 0.089 0.000 1.237 217 E HN 0.435 nan 8.360 nan 0.000 0.418 218 A N 3.267 125.812 122.820 -0.460 0.000 2.564 218 A HA 0.707 5.027 4.320 0.000 0.000 0.291 218 A C -1.402 176.067 177.584 -0.190 0.000 1.102 218 A CA -0.890 50.864 52.037 -0.473 0.000 0.660 218 A CB 1.464 19.910 19.000 -0.923 0.000 1.283 218 A HN 0.642 nan 8.150 nan 0.000 0.430 219 N N -1.766 116.861 118.700 -0.121 0.000 3.387 219 N HA 0.437 5.177 4.740 0.000 0.000 0.322 219 N C 0.528 176.045 175.510 0.012 0.000 1.588 219 N CA 0.110 53.113 53.050 -0.079 0.000 0.778 219 N CB 0.380 38.747 38.487 -0.199 0.000 1.883 219 N HN 0.759 nan 8.380 nan 0.000 0.628 220 S N -1.241 114.402 115.700 -0.095 0.000 2.515 220 S HA 0.065 4.535 4.470 0.000 0.000 0.231 220 S C 1.063 175.497 174.600 -0.278 0.000 0.987 220 S CA 0.334 58.419 58.200 -0.192 0.000 0.936 220 S CB -0.479 62.600 63.200 -0.202 0.000 0.766 220 S HN 0.488 nan 8.310 nan 0.000 0.528 221 I N 0.627 121.096 120.570 -0.169 0.000 3.039 221 I HA 0.274 4.444 4.170 0.000 0.000 0.270 221 I C 0.577 176.672 176.117 -0.038 0.000 1.150 221 I CA 0.383 61.572 61.300 -0.184 0.000 1.448 221 I CB -1.000 36.872 38.000 -0.214 0.000 1.197 221 I HN 0.222 nan 8.210 nan 0.000 0.450 222 S N 0.352 116.052 115.700 0.000 0.000 2.588 222 S HA 0.583 5.053 4.470 0.000 0.000 0.275 222 S C -0.866 173.577 174.600 -0.261 0.000 1.130 222 S CA -0.693 57.466 58.200 -0.068 0.000 0.855 222 S CB 2.931 65.988 63.200 -0.237 0.000 1.116 222 S HN 0.316 nan 8.310 nan 0.000 0.472 223 E N -0.210 119.698 120.200 -0.486 0.000 2.343 223 E HA 0.830 5.181 4.350 0.000 0.000 0.278 223 E C -1.237 175.141 176.600 -0.369 0.000 0.910 223 E CA -1.132 54.826 56.400 -0.737 0.000 0.757 223 E CB 1.652 30.528 29.700 -1.373 0.000 1.218 223 E HN 0.709 nan 8.360 nan 0.000 0.435 224 A N 2.013 124.657 122.820 -0.293 0.000 2.515 224 A HA 0.701 5.021 4.320 0.000 0.000 0.298 224 A C -1.864 175.770 177.584 0.082 0.000 1.059 224 A CA -0.885 51.142 52.037 -0.017 0.000 0.698 224 A CB 1.547 20.577 19.000 0.051 0.000 1.289 224 A HN 0.632 nan 8.150 nan 0.000 0.404 225 L N 1.606 122.937 121.223 0.180 0.000 2.319 225 L HA 0.806 5.146 4.340 0.000 0.000 0.281 225 L C -0.780 176.190 176.870 0.167 0.000 1.005 225 L CA 0.357 55.316 54.840 0.198 0.000 0.828 225 L CB 1.597 43.750 42.059 0.157 0.000 1.227 225 L HN 0.600 nan 8.230 nan 0.000 0.415 226 T N 6.549 121.198 114.554 0.159 0.000 3.066 226 T HA 0.456 4.806 4.350 0.000 0.000 0.318 226 T C -2.918 171.781 174.700 -0.001 0.000 0.979 226 T CA -0.806 61.325 62.100 0.052 0.000 1.025 226 T CB 1.614 70.525 68.868 0.073 0.000 1.002 226 T HN 0.413 nan 8.240 nan 0.000 0.453 227 P HA 0.322 nan 4.420 nan 0.000 0.285 227 P C -0.992 176.084 177.300 -0.373 0.000 1.259 227 P CA -0.500 62.276 63.100 -0.540 0.000 0.794 227 P CB 0.845 31.998 31.700 -0.911 0.000 0.940 228 H N 3.728 122.703 119.070 -0.158 0.000 2.860 228 H HA 0.309 4.865 4.556 0.000 0.000 0.312 228 H C -2.208 173.318 175.328 0.329 0.000 0.995 228 H CA -1.699 54.442 56.048 0.155 0.000 1.311 228 H CB 2.281 32.140 29.762 0.161 0.000 1.478 228 H HN 0.354 nan 8.280 nan 0.000 0.508 229 P HA 0.278 nan 4.420 nan 0.000 0.281 229 P C -0.445 176.963 177.300 0.180 0.000 1.264 229 P CA -0.410 62.885 63.100 0.326 0.000 0.824 229 P CB 1.609 33.376 31.700 0.111 0.000 1.092 230 c N 0.082 118.755 118.600 0.122 0.000 2.888 230 c HA 0.333 4.903 4.570 0.000 0.000 0.308 230 c C 2.051 176.159 174.090 0.031 0.000 1.213 230 c CA -0.042 56.328 56.329 0.068 0.000 1.461 230 c CB 1.295 43.839 42.510 0.057 0.000 1.934 230 c HN 0.715 nan 8.230 nan 0.000 0.474 231 T N -1.479 113.085 114.554 0.017 0.000 2.881 231 T HA -0.054 4.296 4.350 0.000 0.000 0.270 231 T C 0.622 175.321 174.700 -0.001 0.000 1.068 231 T CA 1.389 63.492 62.100 0.003 0.000 1.131 231 T CB -0.333 68.536 68.868 0.003 0.000 0.871 231 T HN 0.689 nan 8.240 nan 0.000 0.479 232 T N 1.729 116.283 114.554 0.000 0.000 2.791 232 T HA 0.502 4.852 4.350 0.000 0.000 0.288 232 T C 1.248 175.942 174.700 -0.010 0.000 0.999 232 T CA -0.652 61.444 62.100 -0.007 0.000 0.952 232 T CB 1.910 70.774 68.868 -0.008 0.000 0.938 232 T HN -0.041 nan 8.240 nan 0.000 0.444 233 V N 3.028 122.930 119.914 -0.021 0.000 2.233 233 V HA -0.003 4.117 4.120 0.000 0.000 0.247 233 V C 1.902 177.972 176.094 -0.040 0.000 1.050 233 V CA 1.977 64.256 62.300 -0.035 0.000 1.010 233 V CB -0.950 30.840 31.823 -0.055 0.000 0.637 233 V HN 0.921 nan 8.190 nan 0.000 0.444 234 G N -1.391 107.387 108.800 -0.037 0.000 2.525 234 G HA2 0.292 4.252 3.960 0.000 0.000 0.287 234 G HA3 0.292 4.252 3.960 0.000 0.000 0.287 234 G C -0.368 174.512 174.900 -0.034 0.000 1.350 234 G CA -0.319 44.757 45.100 -0.039 0.000 1.039 234 G HN 0.194 nan 8.290 nan 0.000 0.513 235 Q N 0.265 120.045 119.800 -0.034 0.000 2.263 235 Q HA 0.067 4.407 4.340 0.000 0.000 0.289 235 Q C -0.496 175.502 176.000 -0.003 0.000 1.061 235 Q CA 0.897 56.682 55.803 -0.030 0.000 0.927 235 Q CB 0.422 29.151 28.738 -0.014 0.000 1.154 235 Q HN 0.628 nan 8.270 nan 0.000 0.378 236 E N 4.234 124.420 120.200 -0.022 0.000 2.321 236 E HA 0.294 4.644 4.350 0.000 0.000 0.281 236 E C -1.194 175.374 176.600 -0.053 0.000 0.910 236 E CA -0.533 55.856 56.400 -0.019 0.000 0.770 236 E CB 1.421 31.111 29.700 -0.015 0.000 1.225 236 E HN 0.729 nan 8.360 nan 0.000 0.417 237 I N 3.801 124.322 120.570 -0.082 0.000 2.696 237 I HA 0.257 4.427 4.170 0.000 0.000 0.284 237 I C -0.209 175.839 176.117 -0.115 0.000 1.129 237 I CA -0.207 61.008 61.300 -0.141 0.000 1.410 237 I CB 0.223 38.066 38.000 -0.262 0.000 1.399 237 I HN 0.739 nan 8.210 nan 0.000 0.579 238 c N 5.041 123.580 118.600 -0.101 0.000 2.802 238 c HA 0.620 5.190 4.570 0.000 0.000 0.307 238 c C -0.699 173.375 174.090 -0.027 0.000 1.222 238 c CA -0.898 55.398 56.329 -0.054 0.000 1.580 238 c CB 1.598 44.094 42.510 -0.023 0.000 2.119 238 c HN 0.671 nan 8.230 nan 0.000 0.479 239 E N 1.341 121.544 120.200 0.005 0.000 2.109 239 E HA 0.482 4.832 4.350 0.000 0.000 0.278 239 E C 1.105 177.737 176.600 0.054 0.000 0.954 239 E CA 1.167 57.603 56.400 0.061 0.000 0.779 239 E CB 1.262 30.989 29.700 0.045 0.000 1.093 239 E HN 1.352 nan 8.360 nan 0.000 0.401 240 G N 5.189 114.030 108.800 0.069 0.000 2.685 240 G HA2 -0.425 3.535 3.960 0.000 0.000 0.329 240 G HA3 -0.425 3.535 3.960 0.000 0.000 0.329 240 G C 0.792 175.702 174.900 0.017 0.000 1.271 240 G CA 0.842 45.961 45.100 0.032 0.000 1.003 240 G HN 0.560 nan 8.290 nan 0.000 0.549 241 D N 1.171 121.577 120.400 0.010 0.000 2.348 241 D HA 0.244 4.884 4.640 0.000 0.000 0.216 241 D C 2.351 178.654 176.300 0.005 0.000 0.970 241 D CA 1.419 55.421 54.000 0.003 0.000 0.889 241 D CB -0.616 40.185 40.800 0.002 0.000 0.912 241 D HN 0.609 nan 8.370 nan 0.000 0.524 242 G N -0.654 108.153 108.800 0.011 0.000 2.744 242 G HA2 -0.161 3.799 3.960 0.000 0.000 0.211 242 G HA3 -0.161 3.799 3.960 0.000 0.000 0.211 242 G C 1.581 176.486 174.900 0.009 0.000 1.143 242 G CA 0.155 45.262 45.100 0.012 0.000 0.788 242 G HN 0.309 nan 8.290 nan 0.000 0.534 243 c N -0.453 118.151 118.600 0.007 0.000 2.466 243 c HA 0.447 5.017 4.570 0.000 0.000 0.278 243 c C 2.049 176.138 174.090 -0.001 0.000 1.288 243 c CA 0.720 57.052 56.329 0.005 0.000 1.722 243 c CB -1.036 41.480 42.510 0.011 0.000 2.017 243 c HN 0.868 nan 8.230 nan 0.000 0.488 244 G N -0.724 108.068 108.800 -0.014 0.000 2.632 244 G HA2 0.375 4.335 3.960 0.000 0.000 0.224 244 G HA3 0.375 4.335 3.960 0.000 0.000 0.224 244 G C 0.171 175.028 174.900 -0.072 0.000 1.341 244 G CA -0.368 44.706 45.100 -0.043 0.000 0.880 244 G HN 1.988 nan 8.290 nan 0.000 0.566 245 G N -3.473 105.248 108.800 -0.132 0.000 2.796 245 G HA2 0.207 4.167 3.960 0.000 0.000 0.571 245 G HA3 0.207 4.167 3.960 0.000 0.000 0.571 245 G C 0.966 175.679 174.900 -0.311 0.000 1.370 245 G CA 0.777 45.771 45.100 -0.177 0.000 0.856 245 G HN 2.101 nan 8.290 nan 0.000 0.538 246 T N 0.007 114.271 114.554 -0.484 0.000 2.803 246 T HA -0.124 4.226 4.350 0.000 0.000 0.269 246 T C 1.927 176.102 174.700 -0.876 0.000 1.052 246 T CA 2.685 64.266 62.100 -0.865 0.000 1.136 246 T CB -0.228 68.021 68.868 -1.032 0.000 0.864 246 T HN 0.482 nan 8.240 nan 0.000 0.467 247 Y N 1.497 121.609 120.300 -0.313 0.000 2.544 247 Y HA 0.269 4.819 4.550 0.000 0.000 0.286 247 Y C 1.393 177.190 175.900 -0.171 0.000 1.141 247 Y CA -0.307 57.661 58.100 -0.220 0.000 1.299 247 Y CB -0.032 38.333 38.460 -0.158 0.000 1.030 247 Y HN 0.053 nan 8.280 nan 0.000 0.543 248 S N -0.158 115.500 115.700 -0.070 0.000 2.638 248 S HA 0.130 4.600 4.470 0.000 0.000 0.298 248 S C 0.277 174.830 174.600 -0.079 0.000 1.111 248 S CA -0.788 57.380 58.200 -0.053 0.000 1.027 248 S CB 1.174 64.349 63.200 -0.041 0.000 1.064 248 S HN 0.170 nan 8.310 nan 0.000 0.525 249 D N 1.236 121.613 120.400 -0.038 0.000 2.378 249 D HA 0.013 4.653 4.640 0.000 0.000 0.227 249 D C 0.063 176.345 176.300 -0.029 0.000 1.012 249 D CA 0.877 54.865 54.000 -0.020 0.000 0.905 249 D CB -0.128 40.673 40.800 0.001 0.000 0.895 249 D HN 0.349 nan 8.370 nan 0.000 0.532 250 N N 0.101 118.768 118.700 -0.055 0.000 2.533 250 N HA 0.060 4.800 4.740 0.000 0.000 0.289 250 N C 0.655 176.085 175.510 -0.133 0.000 1.103 250 N CA -0.554 52.459 53.050 -0.061 0.000 0.877 250 N CB 1.140 39.623 38.487 -0.006 0.000 1.419 250 N HN -0.164 nan 8.380 nan 0.000 0.517 251 R N 2.013 122.337 120.500 -0.292 0.000 2.236 251 R HA 0.044 4.384 4.340 0.000 0.000 0.208 251 R C -0.125 175.940 176.300 -0.393 0.000 1.036 251 R CA 1.033 56.877 56.100 -0.426 0.000 1.001 251 R CB -0.174 29.757 30.300 -0.616 0.000 0.896 251 R HN 0.423 nan 8.270 nan 0.000 0.464 252 Y N 0.436 120.739 120.300 0.005 0.000 2.485 252 Y HA 0.395 4.945 4.550 0.000 0.000 0.260 252 Y C 1.965 177.871 175.900 0.010 0.000 1.173 252 Y CA -0.312 57.795 58.100 0.013 0.000 1.252 252 Y CB 0.591 39.062 38.460 0.018 0.000 1.123 252 Y HN 0.190 nan 8.280 nan 0.000 0.524 253 G N -0.391 108.469 108.800 0.100 0.000 2.985 253 G HA2 0.233 4.193 3.960 0.000 0.000 0.209 253 G HA3 0.233 4.193 3.960 0.000 0.000 0.209 253 G C 0.965 175.894 174.900 0.048 0.000 1.165 253 G CA 0.482 45.624 45.100 0.069 0.000 0.776 253 G HN 0.442 nan 8.290 nan 0.000 0.541 254 G N -0.335 108.493 108.800 0.046 0.000 2.606 254 G HA2 0.377 4.337 3.960 0.000 0.000 0.262 254 G HA3 0.377 4.337 3.960 0.000 0.000 0.262 254 G C 1.197 176.120 174.900 0.039 0.000 1.394 254 G CA 0.686 45.805 45.100 0.032 0.000 1.044 254 G HN 0.192 nan 8.290 nan 0.000 0.553 255 T N -3.709 110.861 114.554 0.027 0.000 3.081 255 T HA 0.122 4.472 4.350 0.000 0.000 0.255 255 T C 0.784 175.506 174.700 0.037 0.000 1.113 255 T CA 0.083 62.199 62.100 0.025 0.000 1.082 255 T CB -0.449 68.426 68.868 0.012 0.000 0.939 255 T HN 0.289 nan 8.240 nan 0.000 0.506 256 c N 1.813 120.442 118.600 0.048 0.000 2.486 256 c HA 0.697 5.267 4.570 0.000 0.000 0.348 256 c C -0.101 174.058 174.090 0.114 0.000 1.203 256 c CA -0.954 55.419 56.329 0.073 0.000 1.911 256 c CB 1.398 43.941 42.510 0.055 0.000 2.340 256 c HN 0.595 nan 8.230 nan 0.000 0.511 257 D N 1.220 121.718 120.400 0.164 0.000 2.412 257 D HA 0.318 4.958 4.640 0.000 0.000 0.224 257 D C -1.446 175.039 176.300 0.308 0.000 1.093 257 D CA -1.725 52.415 54.000 0.233 0.000 0.850 257 D CB 1.129 42.068 40.800 0.231 0.000 1.046 257 D HN 0.234 nan 8.370 nan 0.000 0.507 258 P HA 0.031 nan 4.420 nan 0.000 0.240 258 P C 0.058 177.501 177.300 0.237 0.000 1.190 258 P CA 0.403 63.584 63.100 0.135 0.000 0.781 258 P CB 0.821 32.498 31.700 -0.039 0.000 0.931 259 D N -0.040 120.533 120.400 0.289 0.000 2.290 259 D HA 0.165 4.805 4.640 0.000 0.000 0.224 259 D C 1.374 177.682 176.300 0.013 0.000 0.967 259 D CA 1.382 55.503 54.000 0.201 0.000 0.893 259 D CB -0.570 40.362 40.800 0.220 0.000 1.037 259 D HN 0.154 nan 8.370 nan 0.000 0.477 260 G N 0.067 108.815 108.800 -0.087 0.000 2.829 260 G HA2 -0.246 3.714 3.960 0.000 0.000 0.628 260 G HA3 -0.246 3.714 3.960 0.000 0.000 0.628 260 G C -0.106 174.564 174.900 -0.385 0.000 1.412 260 G CA -0.354 44.489 45.100 -0.428 0.000 0.864 260 G HN 0.501 nan 8.290 nan 0.000 0.544 261 c N 2.638 120.810 118.600 -0.713 0.000 2.116 261 c HA 0.565 5.135 4.570 0.000 0.000 0.367 261 c C 0.583 174.510 174.090 -0.272 0.000 1.039 261 c CA -0.474 55.379 56.329 -0.792 0.000 1.465 261 c CB -1.938 39.650 42.510 -1.537 0.000 1.783 261 c HN 0.818 nan 8.230 nan 0.000 0.470 262 D N 3.332 123.679 120.400 -0.089 0.000 2.302 262 D HA 0.091 4.731 4.640 0.000 0.000 0.248 262 D C -0.537 175.907 176.300 0.241 0.000 1.094 262 D CA -0.242 53.810 54.000 0.088 0.000 0.897 262 D CB 0.984 41.854 40.800 0.117 0.000 1.200 262 D HN 0.717 nan 8.370 nan 0.000 0.429 263 W N 3.307 124.637 121.300 0.050 0.000 2.391 263 W HA 0.255 4.915 4.660 0.000 0.000 0.312 263 W C -1.414 175.125 176.519 0.033 0.000 1.003 263 W CA -0.812 56.527 57.345 -0.009 0.000 1.375 263 W CB 0.831 30.173 29.460 -0.197 0.000 1.253 263 W HN 0.374 nan 8.180 nan 0.000 0.416 264 N N 7.255 126.054 118.700 0.165 0.000 2.483 264 N HA 0.306 5.046 4.740 0.000 0.000 0.267 264 N C -1.989 173.617 175.510 0.160 0.000 0.998 264 N CA -1.958 51.199 53.050 0.178 0.000 0.918 264 N CB 2.467 41.027 38.487 0.121 0.000 1.215 264 N HN 0.016 nan 8.380 nan 0.000 0.500 265 P HA -0.136 nan 4.420 nan 0.000 0.216 265 P C 0.872 178.289 177.300 0.196 0.000 1.150 265 P CA 1.101 64.341 63.100 0.233 0.000 0.843 265 P CB 0.078 31.944 31.700 0.277 0.000 0.787 266 Y N 0.229 120.603 120.300 0.123 0.000 2.200 266 Y HA -0.120 4.430 4.550 0.000 0.000 0.290 266 Y C 2.606 178.543 175.900 0.061 0.000 1.137 266 Y CA 1.450 59.613 58.100 0.105 0.000 1.163 266 Y CB -0.412 38.105 38.460 0.096 0.000 0.988 266 Y HN -0.269 nan 8.280 nan 0.000 0.518 267 R N -0.034 120.637 120.500 0.285 0.000 2.115 267 R HA -0.104 4.236 4.340 0.000 0.000 0.230 267 R C 1.747 178.144 176.300 0.161 0.000 1.111 267 R CA 1.392 57.598 56.100 0.178 0.000 0.976 267 R CB -0.321 30.059 30.300 0.133 0.000 0.870 267 R HN 0.410 nan 8.270 nan 0.000 0.445 268 L N -1.164 120.128 121.223 0.114 0.000 2.554 268 L HA 0.160 4.500 4.340 0.000 0.000 0.226 268 L C 1.331 178.229 176.870 0.047 0.000 1.137 268 L CA 0.692 55.577 54.840 0.074 0.000 0.863 268 L CB 0.487 42.459 42.059 -0.146 0.000 0.985 268 L HN 0.587 nan 8.230 nan 0.000 0.451 269 G N -0.631 108.177 108.800 0.013 0.000 2.380 269 G HA2 -0.237 3.723 3.960 0.000 0.000 0.197 269 G HA3 -0.237 3.723 3.960 0.000 0.000 0.197 269 G C 0.239 175.090 174.900 -0.082 0.000 1.001 269 G CA -0.459 44.619 45.100 -0.036 0.000 0.668 269 G HN 0.229 nan 8.290 nan 0.000 0.483 270 N N 2.129 120.802 118.700 -0.045 0.000 2.602 270 N HA 0.322 5.062 4.740 0.000 0.000 0.238 270 N C 1.566 177.045 175.510 -0.052 0.000 1.084 270 N CA 0.799 53.837 53.050 -0.019 0.000 0.952 270 N CB 0.868 39.381 38.487 0.043 0.000 1.244 270 N HN 0.422 nan 8.380 nan 0.000 0.512 271 T N -1.386 113.039 114.554 -0.215 0.000 3.129 271 T HA 0.088 4.438 4.350 0.000 0.000 0.251 271 T C 1.002 175.728 174.700 0.045 0.000 1.117 271 T CA 0.203 62.080 62.100 -0.371 0.000 1.034 271 T CB 0.082 68.596 68.868 -0.589 0.000 0.968 271 T HN 0.170 nan 8.240 nan 0.000 0.526 272 S N -0.147 115.592 115.700 0.065 0.000 2.539 272 S HA 0.339 4.809 4.470 0.000 0.000 0.221 272 S C 0.679 175.418 174.600 0.231 0.000 0.987 272 S CA -0.686 57.528 58.200 0.023 0.000 0.929 272 S CB -0.251 62.899 63.200 -0.083 0.000 0.832 272 S HN 0.501 nan 8.310 nan 0.000 0.492 273 F N 1.452 121.507 119.950 0.175 0.000 2.179 273 F HA 0.295 4.822 4.527 0.000 0.000 0.292 273 F C 0.301 176.228 175.800 0.211 0.000 1.089 273 F CA 0.333 58.408 58.000 0.125 0.000 1.295 273 F CB 0.156 39.202 39.000 0.077 0.000 1.041 273 F HN 0.197 nan 8.300 nan 0.000 0.487 274 Y N 0.630 120.972 120.300 0.070 0.000 2.326 274 Y HA 0.573 5.124 4.550 0.000 0.000 0.329 274 Y C -0.241 175.427 175.900 -0.387 0.000 0.973 274 Y CA -0.360 57.614 58.100 -0.211 0.000 1.162 274 Y CB 1.115 39.512 38.460 -0.106 0.000 1.147 274 Y HN 0.197 nan 8.280 nan 0.000 0.456 275 G N 5.511 113.618 108.800 -1.155 0.000 2.368 275 G HA2 0.283 4.243 3.960 0.000 0.000 0.293 275 G HA3 0.283 4.243 3.960 0.000 0.000 0.293 275 G C -3.532 170.555 174.900 -1.354 0.000 1.467 275 G CA -1.285 42.705 45.100 -1.849 0.000 0.804 275 G HN 0.290 nan 8.290 nan 0.000 0.535 276 P HA 0.500 nan 4.420 nan 0.000 0.276 276 P C 0.562 177.805 177.300 -0.094 0.000 1.243 276 P CA 1.198 64.071 63.100 -0.379 0.000 0.768 276 P CB 1.162 32.706 31.700 -0.261 0.000 0.856 277 G N 2.821 111.603 108.800 -0.029 0.000 2.612 277 G HA2 -0.126 3.834 3.960 0.000 0.000 0.686 277 G HA3 -0.126 3.834 3.960 0.000 0.000 0.686 277 G C 0.626 175.602 174.900 0.127 0.000 1.274 277 G CA -0.039 45.106 45.100 0.075 0.000 0.849 277 G HN 0.504 nan 8.290 nan 0.000 0.595 278 S N -1.196 114.547 115.700 0.072 0.000 2.603 278 S HA 0.117 4.587 4.470 0.000 0.000 0.229 278 S C 2.196 176.811 174.600 0.025 0.000 0.972 278 S CA 1.536 59.763 58.200 0.045 0.000 0.935 278 S CB -0.068 63.144 63.200 0.020 0.000 0.769 278 S HN 2.181 nan 8.310 nan 0.000 0.536 279 S N -0.104 115.611 115.700 0.024 0.000 2.603 279 S HA 0.314 4.784 4.470 0.000 0.000 0.220 279 S C -0.015 174.357 174.600 -0.381 0.000 0.967 279 S CA -0.641 57.453 58.200 -0.177 0.000 0.920 279 S CB -0.587 62.453 63.200 -0.267 0.000 0.773 279 S HN 0.410 nan 8.310 nan 0.000 0.529 280 F N 0.701 120.598 119.950 -0.090 0.000 2.556 280 F HA 0.488 5.015 4.527 0.000 0.000 0.327 280 F C 1.734 177.418 175.800 -0.194 0.000 1.059 280 F CA -1.042 56.881 58.000 -0.129 0.000 0.953 280 F CB 1.025 39.925 39.000 -0.166 0.000 1.227 280 F HN -0.170 nan 8.300 nan 0.000 0.478 281 T N 0.957 115.453 114.554 -0.096 0.000 2.746 281 T HA 0.004 4.354 4.350 0.000 0.000 0.267 281 T C 0.617 175.001 174.700 -0.527 0.000 1.039 281 T CA 1.123 63.010 62.100 -0.355 0.000 1.142 281 T CB -0.148 68.458 68.868 -0.437 0.000 0.866 281 T HN 0.188 nan 8.240 nan 0.000 0.444 282 L N 2.132 123.022 121.223 -0.556 0.000 2.294 282 L HA 0.390 4.730 4.340 0.000 0.000 0.283 282 L C -0.686 175.991 176.870 -0.321 0.000 1.015 282 L CA -0.879 53.686 54.840 -0.459 0.000 0.831 282 L CB 1.465 43.150 42.059 -0.624 0.000 1.217 282 L HN -0.010 nan 8.230 nan 0.000 0.420 283 D N 2.035 122.316 120.400 -0.199 0.000 2.352 283 D HA 0.035 4.675 4.640 0.000 0.000 0.245 283 D C 1.271 177.427 176.300 -0.240 0.000 1.224 283 D CA -0.170 53.722 54.000 -0.179 0.000 0.879 283 D CB 1.388 42.143 40.800 -0.076 0.000 1.057 283 D HN 0.602 nan 8.370 nan 0.000 0.491 284 T N -0.443 113.876 114.554 -0.391 0.000 3.160 284 T HA -0.102 4.248 4.350 0.000 0.000 0.257 284 T C 1.478 176.049 174.700 -0.216 0.000 1.147 284 T CA 0.887 62.762 62.100 -0.375 0.000 1.064 284 T CB -0.376 68.119 68.868 -0.622 0.000 0.949 284 T HN 0.368 nan 8.240 nan 0.000 0.526 285 T N -1.873 112.581 114.554 -0.166 0.000 3.081 285 T HA 0.308 4.658 4.350 0.000 0.000 0.250 285 T C 0.487 175.144 174.700 -0.072 0.000 1.100 285 T CA -0.247 61.789 62.100 -0.107 0.000 1.038 285 T CB -0.034 68.783 68.868 -0.084 0.000 0.962 285 T HN 0.384 nan 8.240 nan 0.000 0.516 286 K N 0.630 120.987 120.400 -0.072 0.000 2.350 286 K HA 0.526 4.846 4.320 0.000 0.000 0.241 286 K C -0.675 175.904 176.600 -0.035 0.000 0.994 286 K CA -0.993 55.269 56.287 -0.042 0.000 0.839 286 K CB 2.071 34.554 32.500 -0.028 0.000 1.244 286 K HN -0.018 nan 8.250 nan 0.000 0.443 287 K N 2.253 122.643 120.400 -0.018 0.000 2.382 287 K HA 0.216 4.536 4.320 0.000 0.000 0.275 287 K C -0.746 175.849 176.600 -0.007 0.000 1.009 287 K CA -0.168 56.112 56.287 -0.012 0.000 0.970 287 K CB 0.263 32.760 32.500 -0.005 0.000 0.934 287 K HN 0.535 nan 8.250 nan 0.000 0.479 288 L N -0.362 120.850 121.223 -0.019 0.000 2.393 288 L HA 0.586 4.926 4.340 0.000 0.000 0.260 288 L C -0.924 175.885 176.870 -0.101 0.000 1.002 288 L CA -0.980 53.853 54.840 -0.011 0.000 0.818 288 L CB 2.250 44.332 42.059 0.039 0.000 1.369 288 L HN 0.381 nan 8.230 nan 0.000 0.412 289 T N 1.428 115.934 114.554 -0.079 0.000 2.795 289 T HA 0.640 4.990 4.350 0.000 0.000 0.282 289 T C -0.402 174.129 174.700 -0.282 0.000 0.980 289 T CA -0.415 61.560 62.100 -0.207 0.000 1.012 289 T CB 1.764 70.571 68.868 -0.101 0.000 0.936 289 T HN 0.442 nan 8.240 nan 0.000 0.457 290 V N 3.975 123.501 119.914 -0.646 0.000 2.444 290 V HA 0.490 4.610 4.120 0.000 0.000 0.294 290 V C -0.349 175.387 176.094 -0.598 0.000 1.022 290 V CA -0.787 61.104 62.300 -0.682 0.000 0.850 290 V CB 1.683 32.912 31.823 -0.989 0.000 0.992 290 V HN 0.711 nan 8.190 nan 0.000 0.426 291 V N 3.645 123.196 119.914 -0.605 0.000 2.495 291 V HA 0.634 4.754 4.120 0.000 0.000 0.298 291 V C 0.049 175.900 176.094 -0.406 0.000 1.031 291 V CA -0.304 61.663 62.300 -0.555 0.000 0.871 291 V CB 2.130 33.287 31.823 -1.110 0.000 0.988 291 V HN 0.920 nan 8.190 nan 0.000 0.432 292 T N 4.878 119.368 114.554 -0.107 0.000 2.840 292 T HA 0.487 4.837 4.350 0.000 0.000 0.287 292 T C -0.657 173.999 174.700 -0.073 0.000 0.991 292 T CA -0.590 61.449 62.100 -0.102 0.000 0.964 292 T CB 1.269 70.178 68.868 0.069 0.000 0.954 292 T HN 0.695 nan 8.240 nan 0.000 0.438 293 Q N 2.099 121.767 119.800 -0.220 0.000 2.293 293 Q HA 0.510 4.850 4.340 0.000 0.000 0.261 293 Q C -1.168 174.662 176.000 -0.284 0.000 0.960 293 Q CA -0.674 55.070 55.803 -0.099 0.000 0.882 293 Q CB 1.589 30.318 28.738 -0.015 0.000 1.275 293 Q HN 0.568 nan 8.270 nan 0.000 0.445 294 F N 2.165 122.151 119.950 0.060 0.000 2.307 294 F HA 0.170 4.697 4.527 0.000 0.000 0.369 294 F C 0.592 176.426 175.800 0.056 0.000 1.076 294 F CA -0.973 57.069 58.000 0.070 0.000 1.149 294 F CB 0.580 39.627 39.000 0.078 0.000 1.410 294 F HN 0.463 nan 8.300 nan 0.000 0.481 295 E N -0.944 119.340 120.200 0.140 0.000 2.392 295 E HA 0.117 4.467 4.350 0.000 0.000 0.259 295 E C 0.940 177.615 176.600 0.124 0.000 1.108 295 E CA 0.088 56.553 56.400 0.109 0.000 0.916 295 E CB 0.779 30.518 29.700 0.065 0.000 0.989 295 E HN 0.556 nan 8.360 nan 0.000 0.432 296 T N -1.120 113.491 114.554 0.095 0.000 2.996 296 T HA -0.211 4.139 4.350 0.000 0.000 0.271 296 T C 1.773 176.524 174.700 0.085 0.000 1.126 296 T CA 1.153 63.304 62.100 0.086 0.000 1.103 296 T CB -0.496 68.409 68.868 0.062 0.000 0.870 296 T HN 0.526 nan 8.240 nan 0.000 0.528 297 S N 0.754 116.506 115.700 0.086 0.000 2.453 297 S HA 0.332 4.802 4.470 0.000 0.000 0.231 297 S C 2.049 176.715 174.600 0.110 0.000 1.005 297 S CA 0.687 58.938 58.200 0.086 0.000 0.949 297 S CB -0.718 62.529 63.200 0.078 0.000 0.774 297 S HN 1.253 nan 8.310 nan 0.000 0.510 298 G N 0.386 109.269 108.800 0.138 0.000 2.201 298 G HA2 0.008 3.968 3.960 0.000 0.000 0.212 298 G HA3 0.008 3.968 3.960 0.000 0.000 0.212 298 G C 0.209 175.232 174.900 0.204 0.000 0.994 298 G CA -0.094 45.119 45.100 0.188 0.000 0.644 298 G HN 1.195 nan 8.290 nan 0.000 0.508 299 A N 0.034 122.939 122.820 0.142 0.000 2.304 299 A HA 0.787 5.107 4.320 0.000 0.000 0.271 299 A C 0.209 177.811 177.584 0.030 0.000 1.091 299 A CA -0.009 52.086 52.037 0.097 0.000 0.812 299 A CB 0.421 19.466 19.000 0.074 0.000 1.056 299 A HN 0.782 nan 8.150 nan 0.000 0.489 300 I N 1.958 122.491 120.570 -0.061 0.000 2.433 300 I HA 0.289 4.459 4.170 0.000 0.000 0.292 300 I C -0.421 175.537 176.117 -0.266 0.000 1.001 300 I CA -0.595 60.557 61.300 -0.247 0.000 1.119 300 I CB 1.690 39.501 38.000 -0.314 0.000 1.289 300 I HN 0.584 nan 8.210 nan 0.000 0.438 301 N N 4.859 123.394 118.700 -0.275 0.000 2.384 301 N HA 0.624 5.364 4.740 0.000 0.000 0.301 301 N C -0.956 174.405 175.510 -0.250 0.000 1.133 301 N CA -0.759 52.156 53.050 -0.225 0.000 0.853 301 N CB 2.610 41.032 38.487 -0.109 0.000 1.241 301 N HN 0.473 nan 8.380 nan 0.000 0.502 302 R N 1.058 121.417 120.500 -0.235 0.000 2.626 302 R HA 0.425 4.765 4.340 0.000 0.000 0.274 302 R C -1.924 174.286 176.300 -0.150 0.000 1.031 302 R CA -0.682 55.252 56.100 -0.276 0.000 0.898 302 R CB 0.604 30.680 30.300 -0.374 0.000 1.222 302 R HN 0.602 nan 8.270 nan 0.000 0.455 303 Y N 0.779 120.894 120.300 -0.308 0.000 2.562 303 Y HA 0.731 5.281 4.550 0.000 0.000 0.345 303 Y C -1.851 173.893 175.900 -0.260 0.000 1.045 303 Y CA -1.303 56.702 58.100 -0.158 0.000 1.028 303 Y CB 1.270 39.711 38.460 -0.031 0.000 1.297 303 Y HN 0.482 nan 8.280 nan 0.000 0.463 304 Y N 0.802 121.327 120.300 0.375 0.000 2.570 304 Y HA 0.783 5.333 4.550 0.000 0.000 0.345 304 Y C -0.934 175.166 175.900 0.334 0.000 1.014 304 Y CA -1.613 56.652 58.100 0.274 0.000 1.063 304 Y CB 2.326 41.003 38.460 0.361 0.000 1.272 304 Y HN 0.578 nan 8.280 nan 0.000 0.477 305 V N 1.901 122.030 119.914 0.359 0.000 2.623 305 V HA 0.506 4.626 4.120 0.000 0.000 0.304 305 V C -1.068 175.144 176.094 0.196 0.000 1.054 305 V CA -0.851 61.594 62.300 0.241 0.000 0.882 305 V CB 1.809 33.725 31.823 0.156 0.000 1.002 305 V HN 0.789 nan 8.190 nan 0.000 0.424 306 Q N 3.468 123.392 119.800 0.207 0.000 2.268 306 Q HA 0.408 4.748 4.340 0.000 0.000 0.266 306 Q C -0.369 175.706 176.000 0.125 0.000 1.006 306 Q CA -0.532 55.366 55.803 0.158 0.000 0.824 306 Q CB 1.406 30.252 28.738 0.180 0.000 1.306 306 Q HN 0.790 nan 8.270 nan 0.000 0.424 307 N N 2.615 121.359 118.700 0.072 0.000 2.721 307 N HA -0.246 4.494 4.740 0.000 0.000 0.249 307 N C 0.482 176.012 175.510 0.033 0.000 1.072 307 N CA 1.560 54.640 53.050 0.050 0.000 0.710 307 N CB -1.250 37.270 38.487 0.056 0.000 0.993 307 N HN 1.119 nan 8.380 nan 0.000 0.547 308 G N -2.606 106.208 108.800 0.024 0.000 2.184 308 G HA2 -0.341 3.620 3.960 0.000 0.000 0.264 308 G HA3 -0.341 3.620 3.960 0.000 0.000 0.264 308 G C 0.046 174.919 174.900 -0.044 0.000 0.975 308 G CA 0.447 45.545 45.100 -0.002 0.000 0.642 308 G HN 0.498 nan 8.290 nan 0.000 0.536 309 V N 1.641 121.514 119.914 -0.068 0.000 2.394 309 V HA 0.604 4.724 4.120 0.000 0.000 0.282 309 V C 0.577 176.413 176.094 -0.429 0.000 1.031 309 V CA -0.080 62.071 62.300 -0.249 0.000 0.881 309 V CB 1.605 33.282 31.823 -0.243 0.000 0.982 309 V HN 0.258 nan 8.190 nan 0.000 0.451 310 T N 5.972 120.247 114.554 -0.465 0.000 2.799 310 T HA 0.677 5.027 4.350 0.000 0.000 0.286 310 T C -0.726 173.672 174.700 -0.503 0.000 0.973 310 T CA 0.073 61.981 62.100 -0.319 0.000 1.035 310 T CB 0.354 69.120 68.868 -0.171 0.000 0.932 310 T HN 0.347 nan 8.240 nan 0.000 0.469 311 F N 1.708 121.821 119.950 0.272 0.000 2.539 311 F HA 0.479 5.006 4.527 0.000 0.000 0.318 311 F C 0.312 176.349 175.800 0.394 0.000 1.135 311 F CA -1.258 56.937 58.000 0.325 0.000 0.915 311 F CB 1.861 41.135 39.000 0.456 0.000 1.176 311 F HN 0.336 nan 8.300 nan 0.000 0.440 312 Q N 1.347 121.385 119.800 0.397 0.000 2.396 312 Q HA 0.242 4.582 4.340 0.000 0.000 0.221 312 Q C -0.333 175.835 176.000 0.281 0.000 1.025 312 Q CA -0.461 55.507 55.803 0.275 0.000 0.946 312 Q CB 0.783 29.591 28.738 0.118 0.000 1.224 312 Q HN 0.581 nan 8.270 nan 0.000 0.539 313 Q N 2.123 122.006 119.800 0.137 0.000 2.286 313 Q HA 0.136 4.476 4.340 0.000 0.000 0.290 313 Q C -2.249 173.705 176.000 -0.077 0.000 1.049 313 Q CA -0.783 55.034 55.803 0.024 0.000 0.923 313 Q CB 0.461 29.018 28.738 -0.302 0.000 1.183 313 Q HN 0.358 nan 8.270 nan 0.000 0.383 314 P HA -0.022 nan 4.420 nan 0.000 0.268 314 P C -0.952 176.403 177.300 0.093 0.000 1.205 314 P CA -0.027 62.982 63.100 -0.152 0.000 0.771 314 P CB 0.555 32.038 31.700 -0.362 0.000 0.858 315 N N 1.159 119.912 118.700 0.088 0.000 2.492 315 N HA 0.312 5.052 4.740 0.000 0.000 0.260 315 N C -0.239 175.372 175.510 0.169 0.000 1.215 315 N CA 0.358 53.495 53.050 0.145 0.000 0.923 315 N CB 0.294 38.821 38.487 0.066 0.000 1.092 315 N HN 0.351 nan 8.380 nan 0.000 0.448 316 A N 1.599 124.559 122.820 0.234 0.000 2.414 316 A HA 0.484 4.804 4.320 0.000 0.000 0.306 316 A C -0.648 177.012 177.584 0.126 0.000 1.054 316 A CA -0.714 51.406 52.037 0.138 0.000 0.724 316 A CB 1.428 20.428 19.000 -0.000 0.000 1.267 316 A HN 0.617 nan 8.150 nan 0.000 0.418 317 E N 0.872 121.113 120.200 0.068 0.000 2.155 317 E HA 0.493 4.843 4.350 0.000 0.000 0.264 317 E C -1.888 174.747 176.600 0.058 0.000 0.886 317 E CA -0.585 55.842 56.400 0.046 0.000 0.752 317 E CB 2.079 31.783 29.700 0.007 0.000 1.133 317 E HN 0.377 nan 8.360 nan 0.000 0.414 318 L N 3.250 124.532 121.223 0.097 0.000 2.504 318 L HA 0.442 4.782 4.340 0.000 0.000 0.265 318 L C 0.292 177.162 176.870 0.000 0.000 0.975 318 L CA 0.480 55.316 54.840 -0.005 0.000 0.864 318 L CB 1.102 43.083 42.059 -0.131 0.000 1.212 318 L HN 0.743 nan 8.230 nan 0.000 0.416 319 G N 3.316 112.105 108.800 -0.019 0.000 2.536 319 G HA2 -0.365 3.595 3.960 0.000 0.000 0.280 319 G HA3 -0.365 3.595 3.960 0.000 0.000 0.280 319 G C 0.695 175.603 174.900 0.015 0.000 1.152 319 G CA 0.678 45.771 45.100 -0.013 0.000 0.970 319 G HN 1.386 nan 8.290 nan 0.000 0.549 320 S N -0.582 115.136 115.700 0.029 0.000 2.575 320 S HA 0.404 4.874 4.470 0.000 0.000 0.215 320 S C 0.617 175.253 174.600 0.060 0.000 0.966 320 S CA 0.890 59.110 58.200 0.033 0.000 0.911 320 S CB 0.143 63.360 63.200 0.029 0.000 0.780 320 S HN 1.245 nan 8.310 nan 0.000 0.514 321 Y N 2.228 122.523 120.300 -0.009 0.000 2.299 321 Y HA 0.612 5.162 4.550 0.000 0.000 0.326 321 Y C -0.164 175.761 175.900 0.043 0.000 1.164 321 Y CA -0.504 57.614 58.100 0.030 0.000 1.234 321 Y CB 1.303 39.791 38.460 0.046 0.000 1.219 321 Y HN 0.156 nan 8.280 nan 0.000 0.497 322 S N 3.717 118.836 115.700 -0.968 0.000 2.543 322 S HA 0.807 5.277 4.470 0.000 0.000 0.271 322 S C -0.637 173.468 174.600 -0.825 0.000 1.148 322 S CA 0.256 58.058 58.200 -0.663 0.000 0.914 322 S CB 0.820 63.856 63.200 -0.273 0.000 1.096 322 S HN 1.627 nan 8.310 nan 0.000 0.471 323 G N 3.368 111.916 108.800 -0.421 0.000 2.346 323 G HA2 0.096 4.056 3.960 0.000 0.000 0.294 323 G HA3 0.096 4.056 3.960 0.000 0.000 0.294 323 G C -0.738 174.307 174.900 0.242 0.000 1.294 323 G CA 0.068 45.101 45.100 -0.112 0.000 0.962 323 G HN 1.140 nan 8.290 nan 0.000 0.508 324 N N -0.835 117.975 118.700 0.183 0.000 2.160 324 N HA 0.219 4.959 4.740 0.000 0.000 0.226 324 N C 0.058 175.365 175.510 -0.338 0.000 1.256 324 N CA 0.401 53.467 53.050 0.027 0.000 0.890 324 N CB 1.184 39.650 38.487 -0.037 0.000 1.116 324 N HN 0.735 nan 8.380 nan 0.000 0.517 325 E N 1.030 121.195 120.200 -0.058 0.000 2.197 325 E HA 0.205 4.555 4.350 0.000 0.000 0.281 325 E C -1.001 175.546 176.600 -0.088 0.000 0.995 325 E CA -0.783 55.537 56.400 -0.134 0.000 0.808 325 E CB 1.097 30.809 29.700 0.021 0.000 1.093 325 E HN 0.246 nan 8.360 nan 0.000 0.394 326 L N 6.029 127.107 121.223 -0.242 0.000 2.356 326 L HA 0.216 4.556 4.340 0.000 0.000 0.282 326 L C -0.945 175.967 176.870 0.070 0.000 1.132 326 L CA -0.231 54.574 54.840 -0.058 0.000 0.923 326 L CB -0.506 41.482 42.059 -0.117 0.000 1.278 326 L HN 0.571 nan 8.230 nan 0.000 0.436 327 N N 0.704 119.496 118.700 0.152 0.000 2.890 327 N HA 0.284 5.024 4.740 0.000 0.000 0.317 327 N C 0.239 175.846 175.510 0.161 0.000 1.355 327 N CA -0.831 52.314 53.050 0.158 0.000 0.803 327 N CB 0.392 38.981 38.487 0.172 0.000 1.465 327 N HN 0.110 nan 8.380 nan 0.000 0.591 328 D N -0.605 119.889 120.400 0.157 0.000 2.149 328 D HA -0.125 4.515 4.640 0.000 0.000 0.198 328 D C 0.456 176.810 176.300 0.090 0.000 0.990 328 D CA 1.230 55.316 54.000 0.144 0.000 0.839 328 D CB -0.168 40.709 40.800 0.128 0.000 0.948 328 D HN 0.508 nan 8.370 nan 0.000 0.460 329 D N -0.574 119.894 120.400 0.114 0.000 2.144 329 D HA -0.150 4.490 4.640 0.000 0.000 0.200 329 D C 1.870 178.159 176.300 -0.018 0.000 0.978 329 D CA 0.517 54.588 54.000 0.120 0.000 0.833 329 D CB -0.342 40.617 40.800 0.265 0.000 0.961 329 D HN 0.315 nan 8.370 nan 0.000 0.470 330 Y N 1.172 121.275 120.300 -0.327 0.000 2.133 330 Y HA -0.204 4.346 4.550 0.000 0.000 0.287 330 Y C 2.298 177.937 175.900 -0.434 0.000 1.134 330 Y CA 1.076 58.697 58.100 -0.798 0.000 1.133 330 Y CB -0.594 37.350 38.460 -0.859 0.000 0.987 330 Y HN -0.024 nan 8.280 nan 0.000 0.502 331 c N -0.002 118.316 118.600 -0.470 0.000 2.425 331 c HA -0.161 4.409 4.570 0.000 0.000 0.277 331 c C 2.602 176.489 174.090 -0.338 0.000 1.280 331 c CA 1.783 57.814 56.329 -0.497 0.000 1.744 331 c CB -1.454 40.905 42.510 -0.252 0.000 1.989 331 c HN 0.659 nan 8.230 nan 0.000 0.491 332 T N 1.005 115.446 114.554 -0.189 0.000 2.857 332 T HA -0.014 4.336 4.350 0.000 0.000 0.266 332 T C 2.136 176.722 174.700 -0.190 0.000 1.048 332 T CA 1.411 63.442 62.100 -0.115 0.000 1.139 332 T CB -0.310 68.537 68.868 -0.035 0.000 0.874 332 T HN 0.621 nan 8.240 nan 0.000 0.455 333 A N 1.257 123.920 122.820 -0.262 0.000 1.969 333 A HA -0.051 4.269 4.320 0.000 0.000 0.218 333 A C 2.213 179.533 177.584 -0.439 0.000 1.169 333 A CA 1.262 53.137 52.037 -0.269 0.000 0.635 333 A CB -0.407 18.480 19.000 -0.188 0.000 0.810 333 A HN 0.495 nan 8.150 nan 0.000 0.445 334 E N -0.112 119.685 120.200 -0.672 0.000 2.072 334 E HA -0.174 4.176 4.350 0.000 0.000 0.191 334 E C 1.828 178.160 176.600 -0.447 0.000 0.985 334 E CA 1.113 57.030 56.400 -0.806 0.000 0.801 334 E CB -0.088 29.026 29.700 -0.976 0.000 0.750 334 E HN 0.728 nan 8.360 nan 0.000 0.452 335 E N -0.126 119.898 120.200 -0.294 0.000 2.204 335 E HA -0.150 4.200 4.350 0.000 0.000 0.194 335 E C 1.870 178.410 176.600 -0.099 0.000 0.989 335 E CA 0.695 57.013 56.400 -0.137 0.000 0.824 335 E CB 0.026 29.674 29.700 -0.088 0.000 0.756 335 E HN 0.224 nan 8.360 nan 0.000 0.477 336 A N 1.285 124.026 122.820 -0.132 0.000 1.930 336 A HA -0.130 4.190 4.320 0.000 0.000 0.215 336 A C 1.964 179.508 177.584 -0.066 0.000 1.176 336 A CA 0.941 52.926 52.037 -0.086 0.000 0.632 336 A CB 0.029 18.976 19.000 -0.088 0.000 0.819 336 A HN 0.021 nan 8.150 nan 0.000 0.445 337 E N -0.921 119.207 120.200 -0.120 0.000 2.102 337 E HA 0.041 4.391 4.350 0.000 0.000 0.190 337 E C 1.428 178.141 176.600 0.188 0.000 0.971 337 E CA 0.699 57.076 56.400 -0.039 0.000 0.821 337 E CB -0.258 29.342 29.700 -0.166 0.000 0.777 337 E HN 0.589 nan 8.360 nan 0.000 0.460 338 F N 0.361 120.265 119.950 -0.076 0.000 2.698 338 F HA 0.339 4.866 4.527 0.000 0.000 0.295 338 F C 1.405 177.180 175.800 -0.042 0.000 1.124 338 F CA 0.594 58.562 58.000 -0.054 0.000 1.426 338 F CB -0.281 38.681 39.000 -0.063 0.000 1.120 338 F HN -0.029 nan 8.300 nan 0.000 0.583 339 G N -0.542 108.331 108.800 0.122 0.000 2.663 339 G HA2 0.450 4.410 3.960 0.000 0.000 0.686 339 G HA3 0.450 4.410 3.960 0.000 0.000 0.686 339 G C -0.185 174.728 174.900 0.022 0.000 1.288 339 G CA -0.311 44.819 45.100 0.050 0.000 0.836 339 G HN 1.138 nan 8.290 nan 0.000 0.584 340 G N -1.813 106.972 108.800 -0.025 0.000 2.650 340 G HA2 0.510 4.470 3.960 0.000 0.000 0.686 340 G HA3 0.510 4.470 3.960 0.000 0.000 0.686 340 G C 0.558 175.403 174.900 -0.091 0.000 1.205 340 G CA 0.813 45.867 45.100 -0.078 0.000 0.781 340 G HN 2.552 nan 8.290 nan 0.000 0.648 341 S N -1.166 114.441 115.700 -0.155 0.000 2.817 341 S HA 0.403 4.873 4.470 0.000 0.000 0.262 341 S C 1.932 176.477 174.600 -0.091 0.000 1.051 341 S CA 1.305 59.442 58.200 -0.105 0.000 1.185 341 S CB 0.709 63.842 63.200 -0.111 0.000 1.152 341 S HN 1.798 nan 8.310 nan 0.000 0.653 342 S N 1.383 117.001 115.700 -0.136 0.000 2.359 342 S HA -0.103 4.367 4.470 0.000 0.000 0.224 342 S C 1.395 176.043 174.600 0.079 0.000 1.035 342 S CA 1.656 59.838 58.200 -0.031 0.000 1.018 342 S CB -0.687 62.547 63.200 0.057 0.000 0.876 342 S HN 0.586 nan 8.310 nan 0.000 0.448 343 F N 2.552 122.484 119.950 -0.029 0.000 2.102 343 F HA -0.105 4.422 4.527 0.000 0.000 0.298 343 F C 2.667 178.459 175.800 -0.013 0.000 1.105 343 F CA 2.024 60.011 58.000 -0.023 0.000 1.239 343 F CB -0.761 38.203 39.000 -0.060 0.000 0.991 343 F HN 0.394 nan 8.300 nan 0.000 0.474 344 S N -0.860 114.841 115.700 0.002 0.000 2.406 344 S HA -0.146 4.324 4.470 0.000 0.000 0.228 344 S C 1.697 176.242 174.600 -0.091 0.000 1.020 344 S CA 1.134 59.291 58.200 -0.072 0.000 0.965 344 S CB -0.645 62.562 63.200 0.011 0.000 0.798 344 S HN 0.358 nan 8.310 nan 0.000 0.488 345 D N 1.881 122.244 120.400 -0.061 0.000 2.144 345 D HA 0.020 4.660 4.640 0.000 0.000 0.199 345 D C 1.523 177.791 176.300 -0.054 0.000 0.984 345 D CA 1.083 55.055 54.000 -0.047 0.000 0.834 345 D CB -0.203 40.577 40.800 -0.032 0.000 0.955 345 D HN 0.302 nan 8.370 nan 0.000 0.465 346 K N -0.955 119.398 120.400 -0.078 0.000 2.444 346 K HA 0.277 4.597 4.320 0.000 0.000 0.193 346 K C 1.052 177.579 176.600 -0.122 0.000 1.024 346 K CA 0.480 56.722 56.287 -0.074 0.000 1.077 346 K CB 0.570 33.046 32.500 -0.039 0.000 0.833 346 K HN 0.158 nan 8.250 nan 0.000 0.517 347 G N -1.169 107.531 108.800 -0.166 0.000 2.201 347 G HA2 -0.157 3.803 3.960 0.000 0.000 0.212 347 G HA3 -0.157 3.803 3.960 0.000 0.000 0.212 347 G C 0.665 175.415 174.900 -0.250 0.000 0.994 347 G CA -0.079 44.928 45.100 -0.156 0.000 0.644 347 G HN 0.649 nan 8.290 nan 0.000 0.508 348 G N -0.178 108.271 108.800 -0.585 0.000 2.575 348 G HA2 -0.214 3.746 3.960 0.000 0.000 0.267 348 G HA3 -0.214 3.746 3.960 0.000 0.000 0.267 348 G C 1.040 175.704 174.900 -0.393 0.000 1.264 348 G CA 0.432 44.992 45.100 -0.899 0.000 0.935 348 G HN 1.171 nan 8.290 nan 0.000 0.568 349 L N 0.621 121.879 121.223 0.057 0.000 2.376 349 L HA -0.007 4.333 4.340 0.000 0.000 0.219 349 L C 3.199 180.187 176.870 0.197 0.000 1.133 349 L CA 1.781 56.781 54.840 0.267 0.000 0.816 349 L CB -0.662 41.584 42.059 0.312 0.000 0.933 349 L HN 0.698 nan 8.230 nan 0.000 0.449 350 T N -1.242 113.368 114.554 0.094 0.000 2.812 350 T HA -0.214 4.136 4.350 0.000 0.000 0.264 350 T C 1.834 176.566 174.700 0.054 0.000 1.042 350 T CA 1.188 63.329 62.100 0.068 0.000 1.140 350 T CB -0.005 68.883 68.868 0.034 0.000 0.870 350 T HN 0.178 nan 8.240 nan 0.000 0.445 351 Q N 0.248 120.067 119.800 0.032 0.000 2.137 351 Q HA 0.098 4.438 4.340 0.000 0.000 0.198 351 Q C 1.724 177.765 176.000 0.067 0.000 0.960 351 Q CA 1.114 56.931 55.803 0.023 0.000 0.847 351 Q CB -0.602 28.128 28.738 -0.014 0.000 0.915 351 Q HN 0.502 nan 8.270 nan 0.000 0.448 352 F N 0.826 120.774 119.950 -0.004 0.000 2.293 352 F HA -0.001 4.526 4.527 0.000 0.000 0.300 352 F C 1.914 177.753 175.800 0.065 0.000 1.086 352 F CA 1.250 59.283 58.000 0.055 0.000 1.375 352 F CB 0.002 39.080 39.000 0.130 0.000 1.045 352 F HN 0.059 nan 8.300 nan 0.000 0.516 353 K N 0.495 120.939 120.400 0.074 0.000 2.209 353 K HA -0.177 4.143 4.320 0.000 0.000 0.204 353 K C 1.874 178.426 176.600 -0.079 0.000 1.048 353 K CA 1.263 57.561 56.287 0.019 0.000 0.940 353 K CB -0.033 32.514 32.500 0.079 0.000 0.729 353 K HN 0.237 nan 8.250 nan 0.000 0.451 354 K N -0.341 120.008 120.400 -0.086 0.000 2.283 354 K HA -0.059 4.261 4.320 0.000 0.000 0.202 354 K C 1.901 178.408 176.600 -0.155 0.000 1.048 354 K CA 0.901 57.133 56.287 -0.092 0.000 0.948 354 K CB 0.098 32.562 32.500 -0.060 0.000 0.742 354 K HN 0.159 nan 8.250 nan 0.000 0.458 355 A N 1.193 123.847 122.820 -0.278 0.000 1.878 355 A HA -0.093 4.227 4.320 0.000 0.000 0.213 355 A C 2.239 179.607 177.584 -0.360 0.000 1.192 355 A CA 1.616 53.441 52.037 -0.353 0.000 0.619 355 A CB -0.747 17.910 19.000 -0.572 0.000 0.837 355 A HN 0.375 nan 8.150 nan 0.000 0.446 356 T N -2.945 111.355 114.554 -0.424 0.000 3.035 356 T HA -0.003 4.347 4.350 0.000 0.000 0.268 356 T C 1.723 176.306 174.700 -0.195 0.000 1.109 356 T CA 1.493 63.386 62.100 -0.345 0.000 1.119 356 T CB -0.195 68.494 68.868 -0.299 0.000 0.900 356 T HN 0.199 nan 8.240 nan 0.000 0.503 357 S N 0.747 116.364 115.700 -0.139 0.000 2.496 357 S HA 0.349 4.819 4.470 0.000 0.000 0.224 357 S C 1.351 175.909 174.600 -0.070 0.000 0.996 357 S CA 0.229 58.385 58.200 -0.073 0.000 0.927 357 S CB -0.174 62.997 63.200 -0.049 0.000 0.774 357 S HN 0.835 nan 8.310 nan 0.000 0.524 358 G N 0.165 108.905 108.800 -0.100 0.000 2.753 358 G HA2 0.592 4.552 3.960 0.000 0.000 0.285 358 G HA3 0.592 4.552 3.960 0.000 0.000 0.285 358 G C -0.130 174.717 174.900 -0.089 0.000 1.344 358 G CA -0.514 44.538 45.100 -0.081 0.000 1.050 358 G HN 0.315 nan 8.290 nan 0.000 0.532 359 G N -0.910 107.850 108.800 -0.068 0.000 2.415 359 G HA2 0.512 4.472 3.960 0.000 0.000 0.269 359 G HA3 0.512 4.472 3.960 0.000 0.000 0.269 359 G C -0.441 174.422 174.900 -0.062 0.000 1.209 359 G CA -0.382 44.682 45.100 -0.060 0.000 0.835 359 G HN 0.414 nan 8.290 nan 0.000 0.534 360 M N 1.329 120.907 119.600 -0.036 0.000 2.518 360 M HA 0.326 4.806 4.480 0.000 0.000 0.300 360 M C -0.740 175.653 176.300 0.154 0.000 1.175 360 M CA -0.853 54.457 55.300 0.016 0.000 0.890 360 M CB 2.865 35.447 32.600 -0.030 0.000 1.710 360 M HN 0.181 nan 8.290 nan 0.000 0.453 361 V N 2.806 122.751 119.914 0.053 0.000 2.481 361 V HA 0.329 4.449 4.120 0.000 0.000 0.286 361 V C -0.472 175.490 176.094 -0.220 0.000 1.042 361 V CA -0.823 61.444 62.300 -0.055 0.000 0.928 361 V CB 1.586 33.217 31.823 -0.320 0.000 0.986 361 V HN 0.633 nan 8.190 nan 0.000 0.462 362 L N 6.803 127.795 121.223 -0.386 0.000 2.331 362 L HA 0.499 4.839 4.340 0.000 0.000 0.278 362 L C -0.311 176.159 176.870 -0.667 0.000 1.106 362 L CA 0.636 54.879 54.840 -0.995 0.000 0.824 362 L CB 1.092 42.568 42.059 -0.973 0.000 1.142 362 L HN 0.446 nan 8.230 nan 0.000 0.443 363 V N 6.527 125.923 119.914 -0.864 0.000 2.604 363 V HA 0.542 4.662 4.120 0.000 0.000 0.305 363 V C -0.067 175.580 176.094 -0.746 0.000 1.043 363 V CA -0.566 61.281 62.300 -0.755 0.000 0.888 363 V CB 1.699 32.841 31.823 -1.134 0.000 0.995 363 V HN 0.797 nan 8.190 nan 0.000 0.429 364 M N 4.311 123.601 119.600 -0.517 0.000 2.259 364 M HA 0.654 5.134 4.480 0.000 0.000 0.304 364 M C -0.460 175.774 176.300 -0.110 0.000 1.019 364 M CA -0.147 54.937 55.300 -0.361 0.000 0.922 364 M CB 2.299 34.664 32.600 -0.391 0.000 1.600 364 M HN 0.866 nan 8.290 nan 0.000 0.433 365 S N 2.868 118.669 115.700 0.169 0.000 2.671 365 S HA 0.916 5.386 4.470 0.000 0.000 0.277 365 S C -1.699 173.165 174.600 0.440 0.000 1.165 365 S CA -0.916 57.429 58.200 0.241 0.000 0.822 365 S CB 2.376 65.723 63.200 0.244 0.000 1.150 365 S HN 0.635 nan 8.310 nan 0.000 0.479 366 L N 1.949 123.427 121.223 0.424 0.000 2.516 366 L HA 0.835 5.175 4.340 0.000 0.000 0.267 366 L C -1.816 175.417 176.870 0.606 0.000 0.957 366 L CA -0.094 55.001 54.840 0.424 0.000 0.860 366 L CB 1.637 43.870 42.059 0.290 0.000 1.265 366 L HN 0.992 nan 8.230 nan 0.000 0.403 367 W N 2.994 124.461 121.300 0.278 0.000 3.146 367 W HA 0.597 5.257 4.660 0.000 0.000 0.319 367 W C -1.666 175.040 176.519 0.312 0.000 1.258 367 W CA -0.892 56.681 57.345 0.379 0.000 1.189 367 W CB 0.699 30.382 29.460 0.371 0.000 1.412 367 W HN 0.625 nan 8.180 nan 0.000 0.567 368 D N 0.033 120.756 120.400 0.538 0.000 2.340 368 D HA 0.390 5.030 4.640 0.000 0.000 0.243 368 D C -1.238 175.312 176.300 0.417 0.000 0.988 368 D CA -0.503 53.640 54.000 0.238 0.000 0.959 368 D CB 1.679 42.681 40.800 0.336 0.000 1.226 368 D HN 0.160 nan 8.370 nan 0.000 0.509 369 D N -0.522 119.998 120.400 0.200 0.000 2.392 369 D HA 0.158 4.798 4.640 0.000 0.000 0.228 369 D C -0.526 175.929 176.300 0.257 0.000 1.074 369 D CA -0.582 53.654 54.000 0.395 0.000 0.838 369 D CB 0.301 41.291 40.800 0.317 0.000 1.067 369 D HN 0.302 nan 8.370 nan 0.000 0.511 370 Y N 2.547 123.028 120.300 0.301 0.000 2.529 370 Y HA 0.010 4.560 4.550 0.000 0.000 0.290 370 Y C 1.078 177.106 175.900 0.213 0.000 1.177 370 Y CA 0.399 58.630 58.100 0.218 0.000 1.305 370 Y CB -0.060 38.521 38.460 0.203 0.000 1.047 370 Y HN 0.573 nan 8.280 nan 0.000 0.522 371 Y N -0.967 119.468 120.300 0.225 0.000 2.422 371 Y HA 0.413 4.963 4.550 0.000 0.000 0.291 371 Y C 1.728 177.702 175.900 0.123 0.000 1.144 371 Y CA 0.762 58.940 58.100 0.129 0.000 1.208 371 Y CB 0.126 38.608 38.460 0.037 0.000 1.195 371 Y HN -0.168 nan 8.280 nan 0.000 0.535 372 A N -0.228 122.646 122.820 0.089 0.000 2.624 372 A HA 0.266 4.586 4.320 0.000 0.000 0.287 372 A C 0.284 177.890 177.584 0.037 0.000 1.087 372 A CA 0.151 52.197 52.037 0.016 0.000 0.964 372 A CB -0.868 18.203 19.000 0.118 0.000 1.231 372 A HN 0.555 nan 8.150 nan 0.000 0.551 373 N N -1.173 117.538 118.700 0.018 0.000 2.693 373 N HA -0.294 4.446 4.740 0.000 0.000 0.249 373 N C 0.489 175.892 175.510 -0.178 0.000 1.119 373 N CA 0.564 53.571 53.050 -0.073 0.000 0.717 373 N CB -0.832 37.605 38.487 -0.084 0.000 1.071 373 N HN 0.580 nan 8.380 nan 0.000 0.555 374 M N -1.544 117.928 119.600 -0.213 0.000 2.856 374 M HA -0.235 4.245 4.480 0.000 0.000 0.189 374 M C 0.685 176.515 176.300 -0.784 0.000 0.612 374 M CA 0.759 55.661 55.300 -0.663 0.000 0.673 374 M CB -1.190 31.027 32.600 -0.638 0.000 2.440 374 M HN 0.409 nan 8.290 nan 0.000 0.437 375 L N -0.780 120.159 121.223 -0.473 0.000 2.191 375 L HA -0.163 4.177 4.340 0.000 0.000 0.212 375 L C 2.205 178.839 176.870 -0.392 0.000 1.103 375 L CA 1.850 56.488 54.840 -0.337 0.000 0.769 375 L CB -0.814 41.192 42.059 -0.088 0.000 0.908 375 L HN 0.802 nan 8.230 nan 0.000 0.438 376 W N -0.413 120.543 121.300 -0.575 0.000 2.525 376 W HA -0.105 4.555 4.660 0.000 0.000 0.259 376 W C 1.718 178.121 176.519 -0.193 0.000 1.253 376 W CA 0.266 57.336 57.345 -0.459 0.000 1.262 376 W CB -0.482 28.656 29.460 -0.537 0.000 1.122 376 W HN 0.198 nan 8.180 nan 0.000 0.607 377 L N 2.077 122.813 121.223 -0.811 0.000 2.445 377 L HA 0.114 4.454 4.340 0.000 0.000 0.207 377 L C 1.348 177.946 176.870 -0.454 0.000 1.053 377 L CA 2.233 56.660 54.840 -0.688 0.000 0.841 377 L CB -0.467 40.884 42.059 -1.180 0.000 1.074 377 L HN -0.110 nan 8.230 nan 0.000 0.479 378 D N -2.155 117.960 120.400 -0.475 0.000 2.503 378 D HA 0.231 4.871 4.640 0.000 0.000 0.218 378 D C 0.718 176.831 176.300 -0.312 0.000 1.183 378 D CA 0.236 54.009 54.000 -0.379 0.000 0.827 378 D CB 0.361 40.937 40.800 -0.374 0.000 1.034 378 D HN 0.165 nan 8.370 nan 0.000 0.510 379 S N -1.257 114.300 115.700 -0.240 0.000 3.255 379 S HA 0.615 5.085 4.470 0.000 0.000 0.305 379 S C -0.986 173.576 174.600 -0.062 0.000 1.067 379 S CA -0.564 57.547 58.200 -0.149 0.000 0.966 379 S CB 0.756 63.886 63.200 -0.118 0.000 1.366 379 S HN 0.003 nan 8.310 nan 0.000 0.717 380 T N 1.892 116.444 114.554 -0.004 0.000 2.749 380 T HA 0.522 4.872 4.350 0.000 0.000 0.287 380 T C -1.746 173.033 174.700 0.131 0.000 0.970 380 T CA 0.138 62.262 62.100 0.040 0.000 0.980 380 T CB 0.312 69.190 68.868 0.017 0.000 0.924 380 T HN 0.416 nan 8.240 nan 0.000 0.456 381 Y N 4.619 124.906 120.300 -0.022 0.000 2.354 381 Y HA 0.434 4.984 4.550 0.000 0.000 0.330 381 Y C -2.723 173.182 175.900 0.008 0.000 1.011 381 Y CA -2.573 55.534 58.100 0.012 0.000 1.099 381 Y CB 1.622 40.125 38.460 0.071 0.000 1.179 381 Y HN 0.458 nan 8.280 nan 0.000 0.442 382 P HA 0.088 nan 4.420 nan 0.000 0.272 382 P C 0.736 177.953 177.300 -0.139 0.000 1.223 382 P CA 0.249 63.077 63.100 -0.453 0.000 0.784 382 P CB 0.881 32.354 31.700 -0.378 0.000 0.923 383 T N -1.805 112.706 114.554 -0.070 0.000 2.897 383 T HA -0.193 4.157 4.350 0.000 0.000 0.271 383 T C 1.158 175.840 174.700 -0.030 0.000 1.084 383 T CA 1.401 63.494 62.100 -0.013 0.000 1.123 383 T CB -0.818 68.054 68.868 0.005 0.000 0.865 383 T HN 0.488 nan 8.240 nan 0.000 0.496 384 N N 0.869 119.538 118.700 -0.051 0.000 2.398 384 N HA -0.013 4.727 4.740 0.000 0.000 0.188 384 N C 0.063 175.550 175.510 -0.038 0.000 1.122 384 N CA 0.072 53.097 53.050 -0.041 0.000 0.866 384 N CB 0.011 38.471 38.487 -0.043 0.000 0.970 384 N HN 0.387 nan 8.380 nan 0.000 0.462 385 E N 1.104 121.277 120.200 -0.045 0.000 2.318 385 E HA 0.205 4.555 4.350 0.000 0.000 0.265 385 E C 0.471 177.055 176.600 -0.026 0.000 1.069 385 E CA -0.166 56.210 56.400 -0.040 0.000 0.893 385 E CB 1.427 31.095 29.700 -0.054 0.000 1.076 385 E HN 0.359 nan 8.360 nan 0.000 0.414 386 T N -2.883 111.658 114.554 -0.023 0.000 2.844 386 T HA 0.233 4.584 4.350 0.000 0.000 0.274 386 T C 1.124 175.815 174.700 -0.015 0.000 0.991 386 T CA -0.225 61.867 62.100 -0.014 0.000 0.983 386 T CB 0.714 69.576 68.868 -0.010 0.000 1.310 386 T HN 0.304 nan 8.240 nan 0.000 0.596 387 S N -0.216 115.481 115.700 -0.005 0.000 2.561 387 S HA -0.038 4.432 4.470 0.000 0.000 0.225 387 S C 1.940 176.535 174.600 -0.009 0.000 0.977 387 S CA 0.631 58.829 58.200 -0.004 0.000 0.926 387 S CB -0.961 62.245 63.200 0.009 0.000 0.769 387 S HN 0.884 nan 8.310 nan 0.000 0.533 388 S N 0.600 116.294 115.700 -0.009 0.000 2.496 388 S HA 0.059 4.529 4.470 0.000 0.000 0.224 388 S C 0.652 175.247 174.600 -0.008 0.000 0.996 388 S CA -0.005 58.192 58.200 -0.005 0.000 0.927 388 S CB -0.727 62.471 63.200 -0.004 0.000 0.774 388 S HN 0.400 nan 8.310 nan 0.000 0.524 389 T N 4.842 119.383 114.554 -0.022 0.000 2.743 389 T HA 0.424 4.774 4.350 0.000 0.000 0.293 389 T C -2.799 171.865 174.700 -0.059 0.000 0.945 389 T CA -1.220 60.861 62.100 -0.031 0.000 1.030 389 T CB 1.125 69.967 68.868 -0.043 0.000 0.912 389 T HN 0.136 nan 8.240 nan 0.000 0.483 390 P HA 0.215 nan 4.420 nan 0.000 0.262 390 P C 1.040 178.076 177.300 -0.441 0.000 1.199 390 P CA 0.709 63.787 63.100 -0.037 0.000 0.763 390 P CB 0.242 32.053 31.700 0.185 0.000 0.790 391 G N 3.148 111.438 108.800 -0.850 0.000 2.162 391 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 391 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 391 G C 1.126 175.667 174.900 -0.599 0.000 0.976 391 G CA 0.380 44.577 45.100 -1.505 0.000 0.655 391 G HN 0.645 nan 8.290 nan 0.000 0.533 392 A N -0.713 121.921 122.820 -0.310 0.000 1.898 392 A HA 0.438 4.758 4.320 0.000 0.000 0.216 392 A C 1.453 179.002 177.584 -0.058 0.000 1.181 392 A CA 1.753 53.710 52.037 -0.134 0.000 0.620 392 A CB -0.010 18.939 19.000 -0.086 0.000 0.819 392 A HN 1.108 nan 8.150 nan 0.000 0.442 393 V N 0.764 120.654 119.914 -0.039 0.000 2.408 393 V HA 0.242 4.362 4.120 0.000 0.000 0.267 393 V C 0.921 177.064 176.094 0.082 0.000 1.047 393 V CA -0.013 62.312 62.300 0.043 0.000 0.937 393 V CB 0.723 32.616 31.823 0.117 0.000 0.999 393 V HN 0.526 nan 8.190 nan 0.000 0.472 394 R N 2.675 123.182 120.500 0.012 0.000 2.307 394 R HA 0.479 4.819 4.340 0.000 0.000 0.200 394 R C 0.796 176.939 176.300 -0.262 0.000 0.893 394 R CA 0.533 56.623 56.100 -0.017 0.000 1.042 394 R CB 0.914 31.186 30.300 -0.047 0.000 1.059 394 R HN 0.827 nan 8.270 nan 0.000 0.530 395 G N -1.259 107.244 108.800 -0.494 0.000 2.550 395 G HA2 0.222 4.183 3.960 0.000 0.000 0.293 395 G HA3 0.222 4.183 3.960 0.000 0.000 0.293 395 G C -0.322 174.176 174.900 -0.670 0.000 1.402 395 G CA -0.186 44.325 45.100 -0.982 0.000 0.784 395 G HN -0.039 nan 8.290 nan 0.000 0.482 396 S N -1.656 113.721 115.700 -0.538 0.000 2.593 396 S HA 0.131 4.601 4.470 0.000 0.000 0.217 396 S C 0.895 175.420 174.600 -0.125 0.000 0.966 396 S CA -0.042 58.057 58.200 -0.168 0.000 0.914 396 S CB -0.582 62.609 63.200 -0.015 0.000 0.776 396 S HN 0.655 nan 8.310 nan 0.000 0.523 397 c N 2.642 121.135 118.600 -0.179 0.000 2.652 397 c HA 0.563 5.133 4.570 0.000 0.000 0.412 397 c C 1.288 175.315 174.090 -0.105 0.000 1.294 397 c CA -0.556 55.687 56.329 -0.143 0.000 2.127 397 c CB 0.236 42.636 42.510 -0.184 0.000 2.691 397 c HN 0.623 nan 8.230 nan 0.000 0.615 398 S N 1.090 116.741 115.700 -0.081 0.000 2.572 398 S HA 0.076 4.546 4.470 0.000 0.000 0.279 398 S C 1.462 176.026 174.600 -0.059 0.000 1.341 398 S CA 0.205 58.370 58.200 -0.057 0.000 1.043 398 S CB 0.638 63.810 63.200 -0.047 0.000 0.887 398 S HN 0.937 nan 8.310 nan 0.000 0.516 399 T N 0.892 115.424 114.554 -0.037 0.000 3.098 399 T HA -0.068 4.282 4.350 0.000 0.000 0.266 399 T C 1.562 176.246 174.700 -0.028 0.000 1.145 399 T CA 1.042 63.129 62.100 -0.023 0.000 1.092 399 T CB -0.524 68.341 68.868 -0.005 0.000 0.908 399 T HN 0.651 nan 8.240 nan 0.000 0.526 400 S N 0.888 116.565 115.700 -0.037 0.000 2.535 400 S HA 0.203 4.673 4.470 0.000 0.000 0.214 400 S C 1.077 175.646 174.600 -0.052 0.000 0.980 400 S CA -0.192 57.985 58.200 -0.038 0.000 0.907 400 S CB -0.350 62.831 63.200 -0.031 0.000 0.790 400 S HN 0.689 nan 8.310 nan 0.000 0.510 401 S N 0.357 116.016 115.700 -0.069 0.000 2.645 401 S HA 0.608 5.078 4.470 0.000 0.000 0.266 401 S C 1.285 175.821 174.600 -0.107 0.000 1.258 401 S CA 0.140 58.286 58.200 -0.089 0.000 0.990 401 S CB 0.362 63.496 63.200 -0.110 0.000 0.967 401 S HN 1.503 nan 8.310 nan 0.000 0.556 402 G N -0.782 107.947 108.800 -0.119 0.000 2.159 402 G HA2 -0.227 3.733 3.960 0.000 0.000 0.256 402 G HA3 -0.227 3.733 3.960 0.000 0.000 0.256 402 G C 0.037 174.868 174.900 -0.116 0.000 0.977 402 G CA -0.035 44.983 45.100 -0.136 0.000 0.652 402 G HN 1.197 nan 8.290 nan 0.000 0.531 403 V N 1.447 121.305 119.914 -0.094 0.000 2.458 403 V HA 0.106 4.226 4.120 0.000 0.000 0.287 403 V C 0.149 176.173 176.094 -0.117 0.000 1.009 403 V CA -0.015 62.223 62.300 -0.102 0.000 1.091 403 V CB 1.073 32.855 31.823 -0.068 0.000 0.960 403 V HN 0.134 nan 8.190 nan 0.000 0.476 404 P HA -0.267 nan 4.420 nan 0.000 0.216 404 P C 1.611 178.861 177.300 -0.083 0.000 1.167 404 P CA 2.239 65.173 63.100 -0.275 0.000 0.914 404 P CB 0.141 31.242 31.700 -0.998 0.000 0.793 405 A N -0.745 122.031 122.820 -0.074 0.000 1.978 405 A HA -0.294 4.026 4.320 0.000 0.000 0.220 405 A C 2.384 179.977 177.584 0.015 0.000 1.170 405 A CA 2.056 54.097 52.037 0.007 0.000 0.636 405 A CB -1.387 17.624 19.000 0.018 0.000 0.810 405 A HN 0.266 nan 8.150 nan 0.000 0.448 406 Q N -0.024 119.777 119.800 0.001 0.000 2.062 406 Q HA -0.099 4.241 4.340 0.000 0.000 0.196 406 Q C 1.970 177.993 176.000 0.039 0.000 0.967 406 Q CA 2.104 57.913 55.803 0.010 0.000 0.832 406 Q CB -0.289 28.443 28.738 -0.010 0.000 0.899 406 Q HN 0.623 nan 8.270 nan 0.000 0.442 407 V N -1.737 118.213 119.914 0.060 0.000 2.626 407 V HA -0.146 3.974 4.120 0.000 0.000 0.252 407 V C 1.617 177.889 176.094 0.298 0.000 1.067 407 V CA 1.907 64.284 62.300 0.128 0.000 1.081 407 V CB -0.644 31.231 31.823 0.087 0.000 0.686 407 V HN 0.286 nan 8.190 nan 0.000 0.468 408 E N 0.810 121.153 120.200 0.239 0.000 2.152 408 E HA -0.123 4.227 4.350 0.000 0.000 0.192 408 E C 2.368 179.004 176.600 0.060 0.000 0.983 408 E CA 1.333 57.791 56.400 0.096 0.000 0.818 408 E CB -0.100 29.569 29.700 -0.051 0.000 0.758 408 E HN 0.689 nan 8.360 nan 0.000 0.467 409 S N 0.046 115.782 115.700 0.059 0.000 2.406 409 S HA -0.089 4.381 4.470 0.000 0.000 0.224 409 S C 1.866 176.494 174.600 0.046 0.000 1.030 409 S CA 0.792 59.015 58.200 0.038 0.000 0.958 409 S CB 0.122 63.337 63.200 0.025 0.000 0.811 409 S HN 0.169 nan 8.310 nan 0.000 0.489 410 Q N 0.193 120.027 119.800 0.057 0.000 2.163 410 Q HA 0.209 4.549 4.340 0.000 0.000 0.198 410 Q C 0.250 176.285 176.000 0.057 0.000 0.954 410 Q CA 0.785 56.614 55.803 0.044 0.000 0.851 410 Q CB 0.274 29.027 28.738 0.025 0.000 0.928 410 Q HN 0.376 nan 8.270 nan 0.000 0.459 411 S N 1.257 117.021 115.700 0.106 0.000 2.272 411 S HA 0.168 4.638 4.470 0.000 0.000 0.207 411 S C -2.074 172.674 174.600 0.247 0.000 1.336 411 S CA -0.780 57.491 58.200 0.119 0.000 1.259 411 S CB 0.975 64.205 63.200 0.051 0.000 1.130 411 S HN 0.206 nan 8.310 nan 0.000 0.444 412 P HA -0.021 nan 4.420 nan 0.000 0.223 412 P C 0.374 177.782 177.300 0.179 0.000 1.151 412 P CA 0.871 64.075 63.100 0.172 0.000 0.787 412 P CB 0.120 31.860 31.700 0.066 0.000 0.788 413 N N 0.026 118.806 118.700 0.133 0.000 2.314 413 N HA 0.141 4.881 4.740 0.000 0.000 0.200 413 N C 0.678 176.246 175.510 0.098 0.000 1.135 413 N CA -0.013 53.097 53.050 0.101 0.000 0.835 413 N CB 0.078 38.600 38.487 0.058 0.000 0.989 413 N HN 0.132 nan 8.380 nan 0.000 0.478 414 A N 1.725 124.626 122.820 0.134 0.000 2.445 414 A HA 0.339 4.659 4.320 0.000 0.000 0.242 414 A C 0.618 178.246 177.584 0.073 0.000 1.075 414 A CA 0.175 52.239 52.037 0.045 0.000 0.777 414 A CB 0.266 19.216 19.000 -0.083 0.000 1.013 414 A HN 0.389 nan 8.150 nan 0.000 0.493 415 K N -0.456 119.949 120.400 0.007 0.000 2.615 415 K HA 0.718 5.038 4.320 0.000 0.000 0.291 415 K C -1.824 174.750 176.600 -0.043 0.000 1.017 415 K CA -0.848 55.450 56.287 0.018 0.000 0.882 415 K CB 1.738 34.257 32.500 0.033 0.000 1.522 415 K HN 0.793 nan 8.250 nan 0.000 0.412 416 V N 0.518 120.392 119.914 -0.066 0.000 2.841 416 V HA 0.608 4.728 4.120 0.000 0.000 0.310 416 V C -1.664 174.281 176.094 -0.250 0.000 1.090 416 V CA -0.126 62.057 62.300 -0.195 0.000 0.930 416 V CB 2.358 34.016 31.823 -0.275 0.000 1.014 416 V HN 0.913 nan 8.190 nan 0.000 0.425 417 T N 7.204 121.575 114.554 -0.305 0.000 2.847 417 T HA 0.603 4.953 4.350 0.000 0.000 0.291 417 T C -1.073 173.484 174.700 -0.238 0.000 0.998 417 T CA 0.031 62.016 62.100 -0.191 0.000 0.967 417 T CB 0.668 69.501 68.868 -0.058 0.000 0.954 417 T HN 0.395 nan 8.240 nan 0.000 0.441 418 F N 2.801 122.810 119.950 0.097 0.000 2.420 418 F HA 0.670 5.197 4.527 0.000 0.000 0.342 418 F C 0.962 176.825 175.800 0.105 0.000 1.113 418 F CA -0.607 57.464 58.000 0.119 0.000 1.059 418 F CB 1.591 40.624 39.000 0.055 0.000 1.128 418 F HN 0.592 nan 8.300 nan 0.000 0.475 419 S N 1.136 117.023 115.700 0.311 0.000 2.638 419 S HA 0.479 4.949 4.470 0.000 0.000 0.274 419 S C -0.499 174.209 174.600 0.180 0.000 1.157 419 S CA -1.139 57.180 58.200 0.199 0.000 0.826 419 S CB 1.464 64.741 63.200 0.127 0.000 1.139 419 S HN 0.632 nan 8.310 nan 0.000 0.474 420 N N 0.039 118.820 118.700 0.134 0.000 2.686 420 N HA -0.157 4.583 4.740 0.000 0.000 0.261 420 N C -0.859 174.709 175.510 0.097 0.000 1.001 420 N CA 0.531 53.645 53.050 0.106 0.000 0.764 420 N CB -1.565 36.963 38.487 0.069 0.000 0.898 420 N HN 0.690 nan 8.380 nan 0.000 0.544 421 I N 0.792 121.433 120.570 0.119 0.000 2.517 421 I HA 0.006 4.176 4.170 0.000 0.000 0.285 421 I C 0.672 176.834 176.117 0.075 0.000 1.106 421 I CA 0.421 61.726 61.300 0.007 0.000 1.402 421 I CB 0.430 38.452 38.000 0.037 0.000 1.399 421 I HN 0.125 nan 8.210 nan 0.000 0.535 422 K N 6.929 127.287 120.400 -0.071 0.000 2.397 422 K HA 0.563 4.883 4.320 0.000 0.000 0.253 422 K C -1.251 175.422 176.600 0.121 0.000 0.932 422 K CA -0.693 55.654 56.287 0.100 0.000 0.795 422 K CB 2.752 35.283 32.500 0.052 0.000 1.159 422 K HN 0.328 nan 8.250 nan 0.000 0.424 423 F N 0.710 120.785 119.950 0.208 0.000 2.578 423 F HA 0.733 5.261 4.527 0.000 0.000 0.311 423 F C -0.287 175.687 175.800 0.290 0.000 1.094 423 F CA 0.007 58.180 58.000 0.288 0.000 0.923 423 F CB 2.241 41.565 39.000 0.540 0.000 1.230 423 F HN 0.690 nan 8.300 nan 0.000 0.450 424 G N 3.648 112.049 108.800 -0.666 0.000 2.324 424 G HA2 0.326 4.286 3.960 0.000 0.000 0.293 424 G HA3 0.326 4.286 3.960 0.000 0.000 0.293 424 G C -3.404 171.265 174.900 -0.385 0.000 1.297 424 G CA -1.001 43.821 45.100 -0.463 0.000 0.853 424 G HN 0.436 nan 8.290 nan 0.000 0.535 425 P HA 0.207 nan 4.420 nan 0.000 0.267 425 P C 0.425 177.695 177.300 -0.051 0.000 1.201 425 P CA -0.059 62.983 63.100 -0.097 0.000 0.775 425 P CB 0.393 32.066 31.700 -0.045 0.000 0.854 426 I N 1.674 122.239 120.570 -0.007 0.000 2.752 426 I HA -0.026 4.144 4.170 0.000 0.000 0.289 426 I C 1.636 177.771 176.117 0.031 0.000 1.197 426 I CA 1.400 62.719 61.300 0.030 0.000 1.432 426 I CB -0.659 37.369 38.000 0.046 0.000 1.359 426 I HN 0.740 nan 8.210 nan 0.000 0.571 427 G N 3.982 112.816 108.800 0.056 0.000 2.159 427 G HA2 -0.311 3.649 3.960 0.000 0.000 0.256 427 G HA3 -0.311 3.649 3.960 0.000 0.000 0.256 427 G C 0.790 175.712 174.900 0.037 0.000 0.977 427 G CA 0.591 45.721 45.100 0.050 0.000 0.652 427 G HN 0.770 nan 8.290 nan 0.000 0.531 428 S N -1.050 114.667 115.700 0.028 0.000 2.505 428 S HA 0.131 4.601 4.470 0.000 0.000 0.216 428 S C 2.060 176.676 174.600 0.027 0.000 1.018 428 S CA 1.415 59.626 58.200 0.018 0.000 0.911 428 S CB -0.052 63.148 63.200 -0.001 0.000 0.818 428 S HN 1.225 nan 8.310 nan 0.000 0.497 429 T N -1.488 113.089 114.554 0.038 0.000 3.118 429 T HA 0.229 4.579 4.350 0.000 0.000 0.260 429 T C 1.578 176.307 174.700 0.049 0.000 1.139 429 T CA 0.763 62.887 62.100 0.040 0.000 1.085 429 T CB -0.355 68.528 68.868 0.026 0.000 0.934 429 T HN 0.419 nan 8.240 nan 0.000 0.518 430 G N 1.066 109.906 108.800 0.066 0.000 3.042 430 G HA2 0.147 4.107 3.960 0.000 0.000 0.212 430 G HA3 0.147 4.107 3.960 0.000 0.000 0.212 430 G C 0.437 175.360 174.900 0.038 0.000 1.166 430 G CA -0.560 44.580 45.100 0.067 0.000 0.767 430 G HN 0.375 nan 8.290 nan 0.000 0.546 431 N N 1.003 119.721 118.700 0.031 0.000 2.463 431 N HA 0.293 5.033 4.740 0.000 0.000 0.270 431 N C -2.688 172.833 175.510 0.019 0.000 1.205 431 N CA -1.490 51.572 53.050 0.020 0.000 0.974 431 N CB 0.705 39.202 38.487 0.016 0.000 1.197 431 N HN -0.142 nan 8.380 nan 0.000 0.504 432 P HA 0.013 nan 4.420 nan 0.000 0.262 432 P C -0.475 176.833 177.300 0.014 0.000 1.182 432 P CA 0.526 63.634 63.100 0.013 0.000 0.761 432 P CB 0.404 32.109 31.700 0.008 0.000 0.795 433 S N 1.756 117.465 115.700 0.016 0.000 2.549 433 S HA 0.417 4.887 4.470 0.000 0.000 0.279 433 S C 0.921 175.525 174.600 0.006 0.000 1.321 433 S CA -0.211 57.999 58.200 0.016 0.000 1.054 433 S CB 0.580 63.793 63.200 0.022 0.000 0.899 433 S HN 0.576 nan 8.310 nan 0.000 0.497 434 G N 0.000 108.799 108.800 -0.002 0.000 5.446 434 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 434 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 434 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 434 G HN 0.000 nan 8.290 nan 0.000 0.925