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 2v3i_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 0.000 174.356 174.600 -0.407 0.000 1.055 2 S CA 0.000 58.029 58.200 -0.284 0.000 1.107 2 S CB 0.000 63.072 63.200 -0.214 0.000 0.593 3 A N -0.178 122.386 122.820 -0.427 0.000 2.337 3 A HA 0.838 5.158 4.320 0.000 0.000 0.329 3 A C -0.208 177.116 177.584 -0.434 0.000 1.146 3 A CA -0.662 50.975 52.037 -0.667 0.000 0.800 3 A CB 0.688 19.151 19.000 -0.895 0.000 1.220 3 A HN 1.128 nan 8.150 nan 0.000 0.472 4 c N 0.086 118.438 118.600 -0.414 0.000 2.771 4 c HA 0.835 5.406 4.570 0.000 0.000 0.333 4 c C 1.179 175.242 174.090 -0.046 0.000 1.267 4 c CA 0.318 56.531 56.329 -0.195 0.000 1.721 4 c CB 1.958 44.341 42.510 -0.212 0.000 2.222 4 c HN 0.967 nan 8.230 nan 0.000 0.485 5 T N -1.431 113.153 114.554 0.049 0.000 3.516 5 T HA 0.236 4.586 4.350 0.000 0.000 0.300 5 T C 0.766 175.542 174.700 0.126 0.000 0.995 5 T CA -0.143 62.022 62.100 0.109 0.000 0.982 5 T CB -0.487 68.432 68.868 0.086 0.000 1.199 5 T HN 0.511 nan 8.240 nan 0.000 0.481 6 L N -0.079 121.238 121.223 0.157 0.000 2.131 6 L HA 0.098 4.438 4.340 0.000 0.000 0.210 6 L C 1.235 178.223 176.870 0.197 0.000 1.092 6 L CA 1.030 55.972 54.840 0.170 0.000 0.759 6 L CB -0.217 41.956 42.059 0.190 0.000 0.903 6 L HN 0.394 nan 8.230 nan 0.000 0.435 7 Q N 0.541 120.485 119.800 0.239 0.000 2.333 7 Q HA 0.286 4.627 4.340 0.000 0.000 0.267 7 Q C -0.298 175.817 176.000 0.192 0.000 1.012 7 Q CA -0.684 55.244 55.803 0.209 0.000 0.824 7 Q CB 1.754 30.641 28.738 0.247 0.000 1.290 7 Q HN 0.198 nan 8.270 nan 0.000 0.449 8 S N 2.386 118.173 115.700 0.145 0.000 2.579 8 S HA 0.357 4.828 4.470 0.000 0.000 0.275 8 S C -0.145 174.529 174.600 0.123 0.000 1.345 8 S CA -0.637 57.636 58.200 0.120 0.000 1.031 8 S CB 0.957 64.204 63.200 0.079 0.000 0.892 8 S HN 0.686 nan 8.310 nan 0.000 0.529 9 E N 0.687 120.925 120.200 0.064 0.000 2.141 9 E HA 0.419 4.770 4.350 0.000 0.000 0.259 9 E C -1.395 175.103 176.600 -0.170 0.000 0.883 9 E CA -0.372 56.011 56.400 -0.029 0.000 0.744 9 E CB 1.010 30.591 29.700 -0.198 0.000 1.150 9 E HN 0.643 nan 8.360 nan 0.000 0.420 10 T N 4.644 119.150 114.554 -0.081 0.000 2.864 10 T HA 0.280 4.630 4.350 0.000 0.000 0.310 10 T C -0.816 173.747 174.700 -0.229 0.000 1.040 10 T CA -0.629 61.371 62.100 -0.166 0.000 0.977 10 T CB 0.137 68.979 68.868 -0.043 0.000 0.976 10 T HN 0.458 nan 8.240 nan 0.000 0.459 11 H N 3.290 122.259 119.070 -0.168 0.000 2.848 11 H HA 0.235 4.791 4.556 0.000 0.000 0.317 11 H C -2.278 172.843 175.328 -0.345 0.000 1.046 11 H CA -1.731 54.098 56.048 -0.365 0.000 1.470 11 H CB 0.280 29.921 29.762 -0.201 0.000 1.483 11 H HN 0.273 nan 8.280 nan 0.000 0.548 12 P HA -0.009 nan 4.420 nan 0.000 0.266 12 P C -2.491 174.761 177.300 -0.081 0.000 1.195 12 P CA -1.034 61.943 63.100 -0.204 0.000 0.768 12 P CB 0.361 31.922 31.700 -0.232 0.000 0.838 13 P HA 0.288 nan 4.420 nan 0.000 0.275 13 P C -1.056 176.268 177.300 0.039 0.000 1.228 13 P CA 0.069 63.179 63.100 0.017 0.000 0.786 13 P CB 0.487 32.199 31.700 0.020 0.000 0.927 14 L N 2.193 123.465 121.223 0.082 0.000 2.562 14 L HA 0.432 4.772 4.340 0.000 0.000 0.266 14 L C -0.470 176.520 176.870 0.199 0.000 0.949 14 L CA -0.123 54.791 54.840 0.124 0.000 0.879 14 L CB 1.602 43.731 42.059 0.117 0.000 1.278 14 L HN 0.450 nan 8.230 nan 0.000 0.404 15 T N 1.455 116.110 114.554 0.168 0.000 2.922 15 T HA 0.766 5.116 4.350 0.000 0.000 0.285 15 T C -0.543 174.333 174.700 0.294 0.000 1.005 15 T CA -0.428 61.765 62.100 0.155 0.000 1.061 15 T CB 1.105 70.006 68.868 0.056 0.000 1.007 15 T HN 0.735 nan 8.240 nan 0.000 0.502 16 W N 0.035 121.374 121.300 0.065 0.000 3.025 16 W HA 0.506 5.166 4.660 0.000 0.000 0.343 16 W C -1.591 174.976 176.519 0.079 0.000 1.246 16 W CA -1.077 56.314 57.345 0.077 0.000 1.178 16 W CB 0.999 30.527 29.460 0.113 0.000 1.463 16 W HN 0.507 nan 8.180 nan 0.000 0.578 17 Q N 1.877 121.835 119.800 0.263 0.000 2.312 17 Q HA 0.317 4.657 4.340 0.000 0.000 0.263 17 Q C -1.028 175.102 176.000 0.217 0.000 0.995 17 Q CA -0.921 54.925 55.803 0.072 0.000 0.853 17 Q CB 3.171 31.962 28.738 0.089 0.000 1.300 17 Q HN 0.356 nan 8.270 nan 0.000 0.448 18 K N 1.571 121.979 120.400 0.013 0.000 2.265 18 K HA 0.397 4.717 4.320 0.000 0.000 0.267 18 K C -1.294 175.367 176.600 0.102 0.000 0.994 18 K CA -0.183 56.211 56.287 0.179 0.000 0.860 18 K CB 0.611 33.147 32.500 0.060 0.000 1.099 18 K HN 0.625 nan 8.250 nan 0.000 0.448 19 c N 2.662 121.332 118.600 0.117 0.000 2.397 19 c HA 0.773 5.343 4.570 0.000 0.000 0.343 19 c C -0.219 173.883 174.090 0.020 0.000 1.188 19 c CA -0.759 55.599 56.329 0.048 0.000 1.992 19 c CB 1.128 43.661 42.510 0.039 0.000 2.358 19 c HN 0.946 nan 8.230 nan 0.000 0.518 20 S N 0.228 115.934 115.700 0.010 0.000 2.568 20 S HA 0.422 4.892 4.470 0.000 0.000 0.302 20 S C 0.693 175.291 174.600 -0.003 0.000 1.082 20 S CA 0.084 58.286 58.200 0.003 0.000 1.009 20 S CB 1.519 64.723 63.200 0.007 0.000 1.069 20 S HN 0.978 nan 8.310 nan 0.000 0.500 21 S N 1.380 117.078 115.700 -0.005 0.000 2.419 21 S HA -0.014 4.456 4.470 0.000 0.000 0.235 21 S C 1.712 176.312 174.600 -0.000 0.000 1.019 21 S CA 0.945 59.143 58.200 -0.003 0.000 0.982 21 S CB -1.225 61.974 63.200 -0.002 0.000 0.789 21 S HN 1.167 nan 8.310 nan 0.000 0.490 22 G N 0.293 109.093 108.800 0.001 0.000 2.848 22 G HA2 0.409 4.369 3.960 0.000 0.000 0.208 22 G HA3 0.409 4.369 3.960 0.000 0.000 0.208 22 G C 1.007 175.908 174.900 0.001 0.000 1.152 22 G CA 0.084 45.185 45.100 0.001 0.000 0.789 22 G HN 1.400 nan 8.290 nan 0.000 0.531 23 G N -1.017 107.784 108.800 0.002 0.000 2.184 23 G HA2 -0.119 3.841 3.960 0.000 0.000 0.206 23 G HA3 -0.119 3.841 3.960 0.000 0.000 0.206 23 G C 0.378 175.281 174.900 0.004 0.000 0.995 23 G CA 0.574 45.676 45.100 0.003 0.000 0.651 23 G HN 1.316 nan 8.290 nan 0.000 0.511 24 T N -1.841 112.715 114.554 0.003 0.000 2.885 24 T HA 0.688 5.038 4.350 0.000 0.000 0.285 24 T C -0.066 174.637 174.700 0.005 0.000 1.019 24 T CA -0.306 61.795 62.100 0.003 0.000 1.010 24 T CB 2.636 71.503 68.868 -0.001 0.000 1.022 24 T HN 0.681 nan 8.240 nan 0.000 0.466 25 c N 2.438 121.041 118.600 0.004 0.000 2.507 25 c HA 0.935 5.505 4.570 0.000 0.000 0.319 25 c C 0.445 174.526 174.090 -0.015 0.000 1.208 25 c CA -0.662 55.670 56.329 0.005 0.000 1.619 25 c CB 1.155 43.675 42.510 0.016 0.000 2.230 25 c HN 1.187 nan 8.230 nan 0.000 0.492 26 T N -0.146 114.386 114.554 -0.036 0.000 2.886 26 T HA 0.447 4.797 4.350 0.000 0.000 0.292 26 T C -0.980 173.642 174.700 -0.131 0.000 1.012 26 T CA -0.482 61.576 62.100 -0.069 0.000 0.982 26 T CB 1.382 70.209 68.868 -0.069 0.000 1.018 26 T HN 0.776 nan 8.240 nan 0.000 0.451 27 Q N 1.963 121.688 119.800 -0.125 0.000 2.311 27 Q HA 0.211 4.551 4.340 0.000 0.000 0.272 27 Q C -0.581 175.249 176.000 -0.282 0.000 1.012 27 Q CA -0.186 55.512 55.803 -0.175 0.000 0.891 27 Q CB 0.485 29.162 28.738 -0.102 0.000 1.201 27 Q HN 0.549 nan 8.270 nan 0.000 0.391 28 Q N 2.370 121.870 119.800 -0.500 0.000 2.306 28 Q HA 0.387 4.727 4.340 0.000 0.000 0.265 28 Q C -1.048 174.702 176.000 -0.416 0.000 1.022 28 Q CA -0.471 54.948 55.803 -0.639 0.000 0.853 28 Q CB 2.230 30.068 28.738 -1.501 0.000 1.327 28 Q HN 0.582 nan 8.270 nan 0.000 0.449 29 T N 1.321 115.757 114.554 -0.195 0.000 2.770 29 T HA 0.633 4.983 4.350 0.000 0.000 0.297 29 T C 0.054 174.804 174.700 0.083 0.000 0.997 29 T CA -0.521 61.557 62.100 -0.037 0.000 0.949 29 T CB 1.070 69.926 68.868 -0.021 0.000 0.941 29 T HN 0.656 nan 8.240 nan 0.000 0.457 30 G N 1.692 110.621 108.800 0.215 0.000 3.016 30 G HA2 0.810 4.770 3.960 0.000 0.000 0.270 30 G HA3 0.810 4.770 3.960 0.000 0.000 0.270 30 G C -0.693 174.301 174.900 0.156 0.000 1.352 30 G CA -0.744 44.526 45.100 0.283 0.000 1.060 30 G HN 0.841 nan 8.290 nan 0.000 0.538 31 S N -2.387 113.376 115.700 0.105 0.000 2.638 31 S HA 0.754 5.224 4.470 0.000 0.000 0.274 31 S C -0.777 173.805 174.600 -0.031 0.000 1.157 31 S CA -0.203 58.016 58.200 0.032 0.000 0.826 31 S CB 1.352 64.575 63.200 0.038 0.000 1.139 31 S HN 1.779 nan 8.310 nan 0.000 0.474 32 V N -1.373 118.486 119.914 -0.093 0.000 2.815 32 V HA 0.990 5.110 4.120 0.000 0.000 0.314 32 V C -0.530 175.450 176.094 -0.189 0.000 1.064 32 V CA -0.777 61.445 62.300 -0.130 0.000 0.952 32 V CB 1.258 33.013 31.823 -0.114 0.000 1.020 32 V HN 1.147 nan 8.190 nan 0.000 0.439 33 V N 4.710 124.551 119.914 -0.122 0.000 2.789 33 V HA 0.606 4.726 4.120 0.000 0.000 0.311 33 V C -0.430 175.674 176.094 0.017 0.000 1.073 33 V CA -0.779 61.530 62.300 0.015 0.000 0.921 33 V CB 1.840 33.594 31.823 -0.115 0.000 1.009 33 V HN 1.051 nan 8.190 nan 0.000 0.426 34 I N 4.086 124.727 120.570 0.118 0.000 2.519 34 I HA 0.315 4.485 4.170 0.000 0.000 0.287 34 I C 0.446 176.484 176.117 -0.131 0.000 1.047 34 I CA -0.154 61.015 61.300 -0.218 0.000 1.381 34 I CB 1.215 38.925 38.000 -0.484 0.000 1.417 34 I HN 0.920 nan 8.210 nan 0.000 0.540 35 D N 4.833 125.081 120.400 -0.253 0.000 2.472 35 D HA 0.074 4.714 4.640 0.000 0.000 0.237 35 D C 1.086 177.528 176.300 0.236 0.000 1.141 35 D CA 0.653 54.709 54.000 0.092 0.000 0.875 35 D CB 1.402 42.228 40.800 0.043 0.000 1.192 35 D HN 0.629 nan 8.370 nan 0.000 0.450 36 A N 3.577 126.571 122.820 0.290 0.000 1.978 36 A HA -0.251 4.069 4.320 0.000 0.000 0.220 36 A C 1.959 179.687 177.584 0.239 0.000 1.170 36 A CA 1.464 53.655 52.037 0.255 0.000 0.636 36 A CB -0.610 18.537 19.000 0.245 0.000 0.810 36 A HN 0.734 nan 8.150 nan 0.000 0.448 37 N N -1.060 117.789 118.700 0.248 0.000 2.289 37 N HA -0.127 4.613 4.740 0.000 0.000 0.184 37 N C 1.270 176.780 175.510 0.000 0.000 1.016 37 N CA 0.987 54.071 53.050 0.056 0.000 0.872 37 N CB -0.209 38.219 38.487 -0.097 0.000 0.973 37 N HN 0.734 nan 8.380 nan 0.000 0.433 38 W N 1.140 122.431 121.300 -0.015 0.000 3.047 38 W HA 0.115 4.775 4.660 0.000 0.000 0.250 38 W C 0.356 176.949 176.519 0.123 0.000 1.314 38 W CA -0.237 57.121 57.345 0.023 0.000 1.540 38 W CB 0.146 29.514 29.460 -0.154 0.000 1.127 38 W HN -0.002 nan 8.180 nan 0.000 0.679 39 R N -0.402 120.270 120.500 0.287 0.000 2.583 39 R HA 0.069 4.409 4.340 0.000 0.000 0.268 39 R C -0.393 176.128 176.300 0.368 0.000 1.101 39 R CA -0.789 55.505 56.100 0.324 0.000 1.180 39 R CB 0.461 30.914 30.300 0.256 0.000 1.128 39 R HN -0.235 nan 8.270 nan 0.000 0.568 40 W N 1.743 123.158 121.300 0.191 0.000 2.304 40 W HA 0.111 4.771 4.660 0.000 0.000 0.313 40 W C -0.867 175.748 176.519 0.159 0.000 1.323 40 W CA -0.086 57.364 57.345 0.174 0.000 1.223 40 W CB 0.696 30.275 29.460 0.199 0.000 1.237 40 W HN 0.307 nan 8.180 nan 0.000 0.535 41 T N 7.481 122.125 114.554 0.151 0.000 2.772 41 T HA 0.370 4.720 4.350 0.000 0.000 0.288 41 T C -0.807 173.797 174.700 -0.161 0.000 0.994 41 T CA -0.203 61.865 62.100 -0.053 0.000 0.951 41 T CB 0.615 69.562 68.868 0.133 0.000 0.933 41 T HN 0.485 nan 8.240 nan 0.000 0.447 42 H N 0.718 119.531 119.070 -0.428 0.000 2.960 42 H HA 0.821 5.377 4.556 0.000 0.000 0.338 42 H C -0.324 174.865 175.328 -0.231 0.000 1.261 42 H CA -1.263 54.551 56.048 -0.389 0.000 1.136 42 H CB 0.510 29.759 29.762 -0.855 0.000 1.875 42 H HN 0.626 nan 8.280 nan 0.000 0.550 43 A N 0.331 123.181 122.820 0.049 0.000 2.483 43 A HA 0.199 4.520 4.320 0.000 0.000 0.238 43 A C 1.535 179.113 177.584 -0.010 0.000 1.070 43 A CA 0.216 52.264 52.037 0.018 0.000 0.770 43 A CB -0.440 18.594 19.000 0.056 0.000 1.008 43 A HN 1.003 nan 8.150 nan 0.000 0.497 44 T N -0.455 114.056 114.554 -0.071 0.000 2.881 44 T HA -0.157 4.193 4.350 0.000 0.000 0.270 44 T C 0.837 175.528 174.700 -0.017 0.000 1.068 44 T CA 1.452 63.495 62.100 -0.094 0.000 1.131 44 T CB -0.385 68.426 68.868 -0.095 0.000 0.871 44 T HN 0.809 nan 8.240 nan 0.000 0.479 45 N N 1.097 119.803 118.700 0.011 0.000 2.204 45 N HA 0.180 4.920 4.740 0.000 0.000 0.219 45 N C 0.058 175.586 175.510 0.030 0.000 1.151 45 N CA 0.090 53.150 53.050 0.017 0.000 0.867 45 N CB 0.605 39.096 38.487 0.006 0.000 1.043 45 N HN 0.646 nan 8.380 nan 0.000 0.516 46 S N -1.062 114.668 115.700 0.050 0.000 2.703 46 S HA 0.343 4.813 4.470 0.000 0.000 0.273 46 S C -0.043 174.550 174.600 -0.011 0.000 1.178 46 S CA -0.203 58.015 58.200 0.029 0.000 0.838 46 S CB 0.625 63.847 63.200 0.037 0.000 1.178 46 S HN 0.067 nan 8.310 nan 0.000 0.494 47 S N -0.239 115.455 115.700 -0.010 0.000 2.634 47 S HA 0.254 4.724 4.470 0.000 0.000 0.221 47 S C 0.356 175.061 174.600 0.175 0.000 0.952 47 S CA -0.235 57.970 58.200 0.008 0.000 0.930 47 S CB -0.779 62.530 63.200 0.182 0.000 0.780 47 S HN 0.756 nan 8.310 nan 0.000 0.498 48 T N 4.619 119.245 114.554 0.120 0.000 2.888 48 T HA 0.144 4.494 4.350 0.000 0.000 0.301 48 T C 0.137 174.953 174.700 0.193 0.000 1.001 48 T CA -0.183 62.003 62.100 0.143 0.000 1.147 48 T CB 0.090 69.013 68.868 0.092 0.000 0.931 48 T HN 0.355 nan 8.240 nan 0.000 0.541 49 N N 1.699 120.539 118.700 0.232 0.000 2.513 49 N HA 0.075 4.815 4.740 0.000 0.000 0.268 49 N C 0.793 176.400 175.510 0.161 0.000 1.180 49 N CA -0.382 52.826 53.050 0.264 0.000 0.948 49 N CB 0.761 39.390 38.487 0.236 0.000 1.083 49 N HN 0.632 nan 8.380 nan 0.000 0.455 50 c N 1.111 119.808 118.600 0.160 0.000 2.485 50 c HA 0.057 4.627 4.570 0.000 0.000 0.278 50 c C 0.693 174.887 174.090 0.173 0.000 1.356 50 c CA 0.179 56.626 56.329 0.198 0.000 1.747 50 c CB -1.026 41.643 42.510 0.266 0.000 2.001 50 c HN 0.704 nan 8.230 nan 0.000 0.501 51 Y N 0.666 120.884 120.300 -0.137 0.000 2.442 51 Y HA 0.592 5.142 4.550 0.000 0.000 0.344 51 Y C -1.375 174.403 175.900 -0.203 0.000 0.976 51 Y CA -0.782 57.047 58.100 -0.452 0.000 1.040 51 Y CB 0.954 38.879 38.460 -0.891 0.000 1.228 51 Y HN 0.046 nan 8.280 nan 0.000 0.451 52 D N 3.669 123.662 120.400 -0.678 0.000 2.970 52 D HA 0.491 5.131 4.640 0.000 0.000 0.230 52 D C 0.440 176.437 176.300 -0.505 0.000 1.276 52 D CA 0.987 54.766 54.000 -0.368 0.000 0.910 52 D CB 1.709 42.410 40.800 -0.167 0.000 1.590 52 D HN 0.988 nan 8.370 nan 0.000 0.551 53 G N 4.362 112.966 108.800 -0.327 0.000 2.601 53 G HA2 -0.331 3.629 3.960 0.000 0.000 0.306 53 G HA3 -0.331 3.629 3.960 0.000 0.000 0.306 53 G C 0.407 175.095 174.900 -0.353 0.000 1.172 53 G CA 0.789 45.739 45.100 -0.249 0.000 0.966 53 G HN 0.898 nan 8.290 nan 0.000 0.542 54 N N 0.187 118.703 118.700 -0.307 0.000 2.365 54 N HA 0.488 5.228 4.740 0.000 0.000 0.257 54 N C -0.036 175.426 175.510 -0.079 0.000 1.287 54 N CA 0.971 53.953 53.050 -0.114 0.000 0.882 54 N CB 1.085 39.643 38.487 0.118 0.000 1.250 54 N HN 0.864 nan 8.380 nan 0.000 0.507 55 T N -1.127 113.101 114.554 -0.545 0.000 2.843 55 T HA 0.536 4.886 4.350 0.000 0.000 0.302 55 T C -1.795 172.585 174.700 -0.535 0.000 1.232 55 T CA -0.540 61.379 62.100 -0.303 0.000 1.009 55 T CB 0.718 69.570 68.868 -0.027 0.000 1.254 55 T HN 0.188 nan 8.240 nan 0.000 0.504 56 W N 1.488 122.619 121.300 -0.281 0.000 2.448 56 W HA 0.589 5.249 4.660 0.000 0.000 0.339 56 W C 0.767 177.216 176.519 -0.117 0.000 1.124 56 W CA -0.510 56.714 57.345 -0.202 0.000 1.262 56 W CB 1.120 30.445 29.460 -0.224 0.000 1.251 56 W HN 0.585 nan 8.180 nan 0.000 0.597 57 S N 1.278 117.099 115.700 0.202 0.000 2.509 57 S HA -0.011 4.459 4.470 0.000 0.000 0.287 57 S C 1.298 175.963 174.600 0.108 0.000 1.248 57 S CA 0.260 58.533 58.200 0.122 0.000 1.089 57 S CB 0.318 63.589 63.200 0.118 0.000 0.900 57 S HN 0.530 nan 8.310 nan 0.000 0.496 58 S N 3.359 119.101 115.700 0.070 0.000 2.453 58 S HA -0.100 4.370 4.470 0.000 0.000 0.231 58 S C 1.770 176.385 174.600 0.025 0.000 1.005 58 S CA 1.061 59.287 58.200 0.043 0.000 0.949 58 S CB -0.777 62.446 63.200 0.037 0.000 0.774 58 S HN 0.911 nan 8.310 nan 0.000 0.510 59 T N 0.480 115.053 114.554 0.032 0.000 2.939 59 T HA 0.267 4.617 4.350 0.000 0.000 0.254 59 T C 1.797 176.510 174.700 0.022 0.000 1.041 59 T CA 0.297 62.410 62.100 0.022 0.000 1.142 59 T CB -0.709 68.173 68.868 0.023 0.000 0.874 59 T HN 0.322 nan 8.240 nan 0.000 0.452 60 L N 0.307 121.554 121.223 0.040 0.000 2.156 60 L HA 0.171 4.511 4.340 0.000 0.000 0.208 60 L C 1.025 177.909 176.870 0.023 0.000 1.095 60 L CA 0.432 55.297 54.840 0.042 0.000 0.770 60 L CB -0.101 42.002 42.059 0.074 0.000 0.914 60 L HN 0.381 nan 8.230 nan 0.000 0.439 61 c N 0.217 118.824 118.600 0.012 0.000 3.276 61 c HA 0.267 4.837 4.570 0.000 0.000 0.226 61 c C -1.002 173.019 174.090 -0.116 0.000 1.502 61 c CA -0.872 55.412 56.329 -0.075 0.000 1.488 61 c CB -0.015 42.442 42.510 -0.088 0.000 2.014 61 c HN 0.230 nan 8.230 nan 0.000 0.492 62 P HA -0.017 nan 4.420 nan 0.000 0.231 62 P C -0.093 177.149 177.300 -0.097 0.000 1.168 62 P CA 1.426 64.485 63.100 -0.068 0.000 0.779 62 P CB 0.347 32.023 31.700 -0.039 0.000 0.844 63 D N -3.639 116.682 120.400 -0.131 0.000 2.639 63 D HA 0.148 4.788 4.640 0.000 0.000 0.271 63 D C 0.527 176.710 176.300 -0.195 0.000 1.254 63 D CA -0.786 53.130 54.000 -0.141 0.000 0.810 63 D CB -0.240 40.508 40.800 -0.087 0.000 1.351 63 D HN -0.442 nan 8.370 nan 0.000 0.427 64 N N -0.038 118.543 118.700 -0.198 0.000 2.188 64 N HA -0.093 4.647 4.740 0.000 0.000 0.184 64 N C 1.015 176.428 175.510 -0.161 0.000 1.018 64 N CA 1.132 54.037 53.050 -0.242 0.000 0.858 64 N CB -0.108 38.239 38.487 -0.233 0.000 0.989 64 N HN 0.543 nan 8.380 nan 0.000 0.426 65 E N -0.245 119.889 120.200 -0.110 0.000 2.051 65 E HA -0.025 4.325 4.350 0.000 0.000 0.189 65 E C 1.613 178.183 176.600 -0.050 0.000 0.979 65 E CA 1.090 57.450 56.400 -0.066 0.000 0.803 65 E CB -0.067 29.601 29.700 -0.053 0.000 0.761 65 E HN 0.277 nan 8.360 nan 0.000 0.451 66 T N 0.922 115.440 114.554 -0.060 0.000 2.746 66 T HA -0.211 4.139 4.350 0.000 0.000 0.267 66 T C 2.070 176.749 174.700 -0.036 0.000 1.039 66 T CA 1.081 63.155 62.100 -0.044 0.000 1.142 66 T CB -0.540 68.300 68.868 -0.046 0.000 0.866 66 T HN 0.294 nan 8.240 nan 0.000 0.444 67 c N 1.721 120.281 118.600 -0.067 0.000 2.413 67 c HA 0.013 4.583 4.570 0.000 0.000 0.276 67 c C 3.146 177.279 174.090 0.072 0.000 1.236 67 c CA 0.876 57.182 56.329 -0.038 0.000 1.735 67 c CB -1.458 40.926 42.510 -0.210 0.000 2.031 67 c HN 0.607 nan 8.230 nan 0.000 0.474 68 A N 0.002 122.878 122.820 0.093 0.000 1.972 68 A HA -0.180 4.140 4.320 0.000 0.000 0.219 68 A C 2.102 179.698 177.584 0.020 0.000 1.169 68 A CA 2.228 54.355 52.037 0.149 0.000 0.635 68 A CB -0.633 18.444 19.000 0.129 0.000 0.810 68 A HN 0.689 nan 8.150 nan 0.000 0.446 69 K N 0.279 120.678 120.400 -0.001 0.000 2.097 69 K HA -0.064 4.256 4.320 0.000 0.000 0.205 69 K C 1.286 177.868 176.600 -0.030 0.000 1.050 69 K CA 1.689 57.961 56.287 -0.024 0.000 0.938 69 K CB -0.184 32.303 32.500 -0.022 0.000 0.718 69 K HN 0.406 nan 8.250 nan 0.000 0.442 70 N N -0.760 117.933 118.700 -0.011 0.000 2.422 70 N HA 0.028 4.768 4.740 0.000 0.000 0.181 70 N C -0.515 174.979 175.510 -0.026 0.000 1.080 70 N CA 0.349 53.392 53.050 -0.012 0.000 0.893 70 N CB 0.055 38.547 38.487 0.008 0.000 0.973 70 N HN 0.121 nan 8.380 nan 0.000 0.456 71 c N 0.234 118.817 118.600 -0.028 0.000 2.707 71 c HA 0.733 5.303 4.570 0.000 0.000 0.313 71 c C 0.323 174.285 174.090 -0.214 0.000 1.209 71 c CA -1.374 54.919 56.329 -0.061 0.000 1.635 71 c CB 0.917 43.511 42.510 0.140 0.000 2.206 71 c HN 0.512 nan 8.230 nan 0.000 0.485 72 c N 1.002 119.377 118.600 -0.375 0.000 2.994 72 c HA 0.847 5.418 4.570 0.000 0.000 0.304 72 c C -0.933 172.823 174.090 -0.556 0.000 1.273 72 c CA -0.948 55.081 56.329 -0.500 0.000 1.537 72 c CB -0.191 41.996 42.510 -0.537 0.000 2.001 72 c HN 0.852 nan 8.230 nan 0.000 0.471 73 L N 2.077 123.002 121.223 -0.496 0.000 2.325 73 L HA 0.510 4.850 4.340 0.000 0.000 0.279 73 L C 0.219 176.898 176.870 -0.318 0.000 1.054 73 L CA 0.304 54.947 54.840 -0.329 0.000 0.804 73 L CB 0.816 42.739 42.059 -0.226 0.000 1.200 73 L HN 0.740 nan 8.230 nan 0.000 0.436 74 D N 0.574 120.948 120.400 -0.044 0.000 2.506 74 D HA 0.390 5.030 4.640 0.000 0.000 0.254 74 D C -0.145 176.386 176.300 0.385 0.000 1.089 74 D CA -0.283 53.804 54.000 0.144 0.000 1.050 74 D CB 2.228 43.191 40.800 0.271 0.000 1.221 74 D HN 0.569 nan 8.370 nan 0.000 0.589 75 G N -0.845 108.202 108.800 0.411 0.000 2.634 75 G HA2 0.484 4.444 3.960 0.000 0.000 0.255 75 G HA3 0.484 4.444 3.960 0.000 0.000 0.255 75 G C -0.833 174.231 174.900 0.273 0.000 1.205 75 G CA -0.119 45.192 45.100 0.352 0.000 0.884 75 G HN 0.420 nan 8.290 nan 0.000 0.549 76 A N -0.399 122.515 122.820 0.158 0.000 2.342 76 A HA 0.741 5.061 4.320 0.000 0.000 0.323 76 A C 0.224 177.857 177.584 0.081 0.000 1.125 76 A CA -0.135 51.950 52.037 0.080 0.000 0.785 76 A CB 1.521 20.259 19.000 -0.437 0.000 1.221 76 A HN 1.756 nan 8.150 nan 0.000 0.463 77 A N 2.059 124.973 122.820 0.158 0.000 2.650 77 A HA 0.512 4.832 4.320 0.000 0.000 0.320 77 A C 0.249 177.945 177.584 0.187 0.000 1.466 77 A CA -0.356 51.769 52.037 0.147 0.000 1.099 77 A CB -0.687 18.355 19.000 0.070 0.000 1.136 77 A HN 0.822 nan 8.150 nan 0.000 0.532 78 Y N 2.177 122.603 120.300 0.210 0.000 2.128 78 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 78 Y C 2.574 178.581 175.900 0.179 0.000 1.154 78 Y CA 2.661 60.895 58.100 0.224 0.000 1.149 78 Y CB -0.226 38.306 38.460 0.120 0.000 0.976 78 Y HN 0.669 nan 8.280 nan 0.000 0.505 79 A N -1.526 121.447 122.820 0.256 0.000 1.874 79 A HA -0.133 4.187 4.320 0.000 0.000 0.214 79 A C 2.424 180.062 177.584 0.091 0.000 1.189 79 A CA 1.614 53.745 52.037 0.157 0.000 0.615 79 A CB -1.142 17.928 19.000 0.117 0.000 0.830 79 A HN 0.363 nan 8.150 nan 0.000 0.443 80 S N -1.081 114.655 115.700 0.061 0.000 2.355 80 S HA -0.115 4.355 4.470 0.000 0.000 0.222 80 S C 1.991 176.547 174.600 -0.072 0.000 1.031 80 S CA 2.250 60.451 58.200 0.002 0.000 0.993 80 S CB -0.404 62.796 63.200 -0.000 0.000 0.859 80 S HN 0.571 nan 8.310 nan 0.000 0.453 81 T N -0.327 114.134 114.554 -0.155 0.000 2.976 81 T HA 0.166 4.516 4.350 0.000 0.000 0.257 81 T C 0.769 175.163 174.700 -0.510 0.000 1.051 81 T CA 0.796 62.639 62.100 -0.429 0.000 1.141 81 T CB -0.188 68.230 68.868 -0.750 0.000 0.881 81 T HN 0.521 nan 8.240 nan 0.000 0.461 82 Y N 0.198 120.506 120.300 0.013 0.000 2.481 82 Y HA 0.449 4.999 4.550 0.000 0.000 0.247 82 Y C 1.724 177.650 175.900 0.044 0.000 1.151 82 Y CA -0.556 57.556 58.100 0.019 0.000 1.238 82 Y CB 0.228 38.651 38.460 -0.062 0.000 1.179 82 Y HN 0.258 nan 8.280 nan 0.000 0.524 83 G N 1.002 109.891 108.800 0.149 0.000 2.198 83 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 83 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 83 G C -0.420 174.570 174.900 0.150 0.000 1.025 83 G CA 0.384 45.563 45.100 0.131 0.000 0.769 83 G HN 0.142 nan 8.290 nan 0.000 0.507 84 V N 1.626 121.655 119.914 0.191 0.000 2.334 84 V HA 0.728 4.848 4.120 0.000 0.000 0.281 84 V C 0.593 176.789 176.094 0.170 0.000 1.016 84 V CA 0.220 62.632 62.300 0.187 0.000 0.832 84 V CB 1.428 33.406 31.823 0.259 0.000 0.999 84 V HN 0.773 nan 8.190 nan 0.000 0.439 85 T N 0.987 115.611 114.554 0.117 0.000 2.887 85 T HA 0.847 5.197 4.350 0.000 0.000 0.288 85 T C -0.268 174.474 174.700 0.070 0.000 1.021 85 T CA -0.614 61.539 62.100 0.090 0.000 1.000 85 T CB 2.125 71.039 68.868 0.077 0.000 1.034 85 T HN 0.695 nan 8.240 nan 0.000 0.467 86 T N -1.736 112.850 114.554 0.053 0.000 2.906 86 T HA 0.768 5.118 4.350 0.000 0.000 0.295 86 T C -0.728 174.000 174.700 0.046 0.000 1.075 86 T CA -0.893 61.237 62.100 0.050 0.000 1.005 86 T CB 1.844 70.734 68.868 0.038 0.000 1.136 86 T HN 0.893 nan 8.240 nan 0.000 0.498 87 S N 0.604 116.334 115.700 0.050 0.000 2.689 87 S HA 0.620 5.090 4.470 0.000 0.000 0.274 87 S C 0.761 175.391 174.600 0.049 0.000 1.176 87 S CA 0.641 58.867 58.200 0.044 0.000 1.014 87 S CB 0.294 63.518 63.200 0.039 0.000 1.071 87 S HN 2.182 nan 8.310 nan 0.000 0.478 88 G N 5.430 114.257 108.800 0.046 0.000 2.602 88 G HA2 -0.378 3.582 3.960 0.000 0.000 0.310 88 G HA3 -0.378 3.582 3.960 0.000 0.000 0.310 88 G C 0.500 175.443 174.900 0.072 0.000 1.183 88 G CA 0.824 45.954 45.100 0.051 0.000 0.979 88 G HN 1.394 nan 8.290 nan 0.000 0.545 89 N N 0.893 119.640 118.700 0.079 0.000 2.322 89 N HA 0.347 5.087 4.740 0.000 0.000 0.194 89 N C 0.443 176.023 175.510 0.117 0.000 1.126 89 N CA 1.226 54.341 53.050 0.109 0.000 0.845 89 N CB 0.648 39.199 38.487 0.106 0.000 0.976 89 N HN 0.729 nan 8.380 nan 0.000 0.475 90 S N 0.187 115.945 115.700 0.097 0.000 2.472 90 S HA 0.639 5.109 4.470 0.000 0.000 0.303 90 S C -1.348 173.311 174.600 0.099 0.000 1.099 90 S CA -0.845 57.415 58.200 0.100 0.000 1.077 90 S CB 0.537 63.782 63.200 0.074 0.000 1.031 90 S HN 0.292 nan 8.310 nan 0.000 0.487 91 L N 4.182 125.478 121.223 0.122 0.000 2.381 91 L HA 0.737 5.077 4.340 0.000 0.000 0.274 91 L C -0.930 176.003 176.870 0.105 0.000 0.988 91 L CA 0.110 55.022 54.840 0.120 0.000 0.824 91 L CB 1.976 44.128 42.059 0.155 0.000 1.263 91 L HN 0.569 nan 8.230 nan 0.000 0.410 92 S N 5.922 121.671 115.700 0.081 0.000 2.478 92 S HA 0.700 5.170 4.470 0.000 0.000 0.312 92 S C -0.518 174.132 174.600 0.083 0.000 1.094 92 S CA -0.374 57.862 58.200 0.060 0.000 1.081 92 S CB 1.048 64.277 63.200 0.048 0.000 1.007 92 S HN 0.531 nan 8.310 nan 0.000 0.475 93 I N 2.665 123.284 120.570 0.082 0.000 2.355 93 I HA 0.444 4.614 4.170 0.000 0.000 0.288 93 I C 0.881 177.070 176.117 0.120 0.000 0.999 93 I CA -0.632 60.733 61.300 0.109 0.000 1.163 93 I CB 1.424 39.501 38.000 0.127 0.000 1.316 93 I HN 0.674 nan 8.210 nan 0.000 0.454 94 G N 3.409 112.292 108.800 0.138 0.000 2.537 94 G HA2 0.224 4.184 3.960 0.000 0.000 0.273 94 G HA3 0.224 4.184 3.960 0.000 0.000 0.273 94 G C -0.028 175.029 174.900 0.260 0.000 1.189 94 G CA -0.193 45.007 45.100 0.165 0.000 0.881 94 G HN 0.537 nan 8.290 nan 0.000 0.535 95 F N 0.985 120.984 119.950 0.082 0.000 2.138 95 F HA 0.265 4.792 4.527 0.000 0.000 0.283 95 F C 1.049 176.923 175.800 0.123 0.000 1.100 95 F CA 0.404 58.467 58.000 0.105 0.000 1.189 95 F CB -0.084 38.962 39.000 0.076 0.000 1.060 95 F HN 0.167 nan 8.300 nan 0.000 0.492 96 V N 1.628 121.489 119.914 -0.089 0.000 2.398 96 V HA 0.360 4.480 4.120 0.000 0.000 0.286 96 V C -0.562 175.515 176.094 -0.030 0.000 1.026 96 V CA -0.485 61.708 62.300 -0.178 0.000 0.868 96 V CB 1.119 32.798 31.823 -0.240 0.000 0.982 96 V HN 0.251 nan 8.190 nan 0.000 0.443 97 T N 5.021 119.562 114.554 -0.020 0.000 2.809 97 T HA 0.395 4.745 4.350 0.000 0.000 0.284 97 T C -0.592 174.082 174.700 -0.044 0.000 0.992 97 T CA -0.584 61.508 62.100 -0.013 0.000 0.957 97 T CB 1.313 70.181 68.868 0.000 0.000 0.942 97 T HN 0.522 nan 8.240 nan 0.000 0.439 98 Q N 2.536 122.313 119.800 -0.040 0.000 2.331 98 Q HA 0.523 4.863 4.340 0.000 0.000 0.257 98 Q C 0.304 176.270 176.000 -0.057 0.000 0.957 98 Q CA -0.330 55.443 55.803 -0.049 0.000 0.923 98 Q CB 1.811 30.528 28.738 -0.036 0.000 1.212 98 Q HN 0.891 nan 8.270 nan 0.000 0.443 99 S N 0.954 116.606 115.700 -0.079 0.000 4.341 99 S HA 0.527 4.997 4.470 0.000 0.000 0.223 99 S C 1.176 175.726 174.600 -0.083 0.000 1.085 99 S CA 0.120 58.270 58.200 -0.084 0.000 1.732 99 S CB -0.148 62.983 63.200 -0.116 0.000 0.999 99 S HN 0.455 nan 8.310 nan 0.000 0.742 100 A N 0.663 123.423 122.820 -0.099 0.000 2.070 100 A HA 0.176 4.496 4.320 0.000 0.000 0.220 100 A C 0.959 178.484 177.584 -0.098 0.000 1.159 100 A CA 1.717 53.695 52.037 -0.098 0.000 0.656 100 A CB -0.961 17.968 19.000 -0.119 0.000 0.800 100 A HN 0.810 nan 8.150 nan 0.000 0.453 101 Q N -1.815 117.921 119.800 -0.107 0.000 2.605 101 Q HA 0.626 4.966 4.340 0.000 0.000 0.296 101 Q C -0.617 175.332 176.000 -0.084 0.000 1.056 101 Q CA -0.978 54.770 55.803 -0.092 0.000 0.778 101 Q CB 0.905 29.583 28.738 -0.100 0.000 1.497 101 Q HN 0.130 nan 8.270 nan 0.000 0.443 102 K N 0.772 121.133 120.400 -0.065 0.000 2.234 102 K HA 0.374 4.694 4.320 0.000 0.000 0.282 102 K C -1.137 175.439 176.600 -0.041 0.000 1.039 102 K CA -0.337 55.917 56.287 -0.055 0.000 0.928 102 K CB 0.606 33.079 32.500 -0.044 0.000 1.039 102 K HN 0.719 nan 8.250 nan 0.000 0.470 103 N N 2.449 121.131 118.700 -0.030 0.000 2.361 103 N HA 0.310 5.050 4.740 0.000 0.000 0.302 103 N C -1.831 173.721 175.510 0.069 0.000 1.074 103 N CA -0.701 52.380 53.050 0.050 0.000 0.850 103 N CB 1.734 40.250 38.487 0.048 0.000 1.228 103 N HN 0.202 nan 8.380 nan 0.000 0.491 104 V N 2.866 122.875 119.914 0.158 0.000 2.378 104 V HA 0.776 4.896 4.120 0.000 0.000 0.288 104 V C 0.931 177.283 176.094 0.430 0.000 1.016 104 V CA 0.101 62.479 62.300 0.130 0.000 0.840 104 V CB 0.225 32.093 31.823 0.073 0.000 0.994 104 V HN 1.052 nan 8.190 nan 0.000 0.431 105 G N 4.127 113.163 108.800 0.393 0.000 2.697 105 G HA2 0.335 4.295 3.960 0.000 0.000 0.240 105 G HA3 0.335 4.295 3.960 0.000 0.000 0.240 105 G C -0.153 174.908 174.900 0.269 0.000 1.346 105 G CA 0.150 45.526 45.100 0.460 0.000 0.887 105 G HN 2.154 nan 8.290 nan 0.000 0.569 106 A N -0.925 121.856 122.820 -0.066 0.000 2.599 106 A HA 0.866 5.187 4.320 0.000 0.000 0.294 106 A C -0.418 176.659 177.584 -0.844 0.000 1.055 106 A CA 0.643 52.163 52.037 -0.863 0.000 0.683 106 A CB 1.575 20.279 19.000 -0.493 0.000 1.278 106 A HN 1.656 nan 8.150 nan 0.000 0.412 107 R N 1.201 120.886 120.500 -1.358 0.000 2.476 107 R HA 0.755 5.095 4.340 0.000 0.000 0.305 107 R C -1.868 173.865 176.300 -0.945 0.000 0.965 107 R CA -0.457 55.113 56.100 -0.883 0.000 0.867 107 R CB 0.928 30.770 30.300 -0.763 0.000 1.176 107 R HN 0.694 nan 8.270 nan 0.000 0.447 108 L N 4.244 124.978 121.223 -0.815 0.000 2.370 108 L HA 0.579 4.919 4.340 0.000 0.000 0.266 108 L C -1.268 175.065 176.870 -0.895 0.000 1.002 108 L CA -1.118 53.265 54.840 -0.761 0.000 0.818 108 L CB 1.838 43.672 42.059 -0.375 0.000 1.325 108 L HN 0.550 nan 8.230 nan 0.000 0.418 109 Y N 1.368 121.533 120.300 -0.225 0.000 2.446 109 Y HA 0.512 5.062 4.550 0.000 0.000 0.345 109 Y C -0.258 175.540 175.900 -0.170 0.000 0.984 109 Y CA -1.091 56.844 58.100 -0.275 0.000 1.058 109 Y CB 1.709 39.944 38.460 -0.375 0.000 1.220 109 Y HN 0.293 nan 8.280 nan 0.000 0.455 110 L N 4.173 125.378 121.223 -0.029 0.000 2.331 110 L HA 0.394 4.734 4.340 0.000 0.000 0.278 110 L C -0.707 176.217 176.870 0.091 0.000 1.106 110 L CA -0.206 54.627 54.840 -0.012 0.000 0.824 110 L CB 0.175 42.190 42.059 -0.074 0.000 1.142 110 L HN 0.495 nan 8.230 nan 0.000 0.443 111 M N 4.472 124.111 119.600 0.065 0.000 2.264 111 M HA 0.343 4.823 4.480 0.000 0.000 0.352 111 M C 0.829 177.172 176.300 0.072 0.000 1.173 111 M CA -0.208 55.124 55.300 0.053 0.000 1.075 111 M CB 1.083 33.636 32.600 -0.079 0.000 1.621 111 M HN 0.786 nan 8.290 nan 0.000 0.457 112 A N 2.403 125.253 122.820 0.050 0.000 1.984 112 A HA 0.185 4.505 4.320 0.000 0.000 0.214 112 A C 0.961 178.569 177.584 0.041 0.000 1.173 112 A CA 1.168 53.238 52.037 0.056 0.000 0.673 112 A CB 0.144 19.155 19.000 0.019 0.000 0.830 112 A HN 0.843 nan 8.150 nan 0.000 0.453 113 S N -2.225 113.482 115.700 0.011 0.000 2.705 113 S HA 0.394 4.864 4.470 0.000 0.000 0.280 113 S C 0.020 174.629 174.600 0.015 0.000 1.174 113 S CA 0.210 58.420 58.200 0.016 0.000 0.823 113 S CB 0.810 64.012 63.200 0.002 0.000 1.162 113 S HN 0.006 nan 8.310 nan 0.000 0.487 114 D N 0.665 121.097 120.400 0.055 0.000 2.311 114 D HA -0.029 4.612 4.640 0.000 0.000 0.212 114 D C 1.444 177.801 176.300 0.095 0.000 0.972 114 D CA 2.060 56.141 54.000 0.134 0.000 0.887 114 D CB -0.015 40.838 40.800 0.087 0.000 0.915 114 D HN 0.732 nan 8.370 nan 0.000 0.497 115 T N -4.089 110.461 114.554 -0.007 0.000 3.111 115 T HA 0.222 4.572 4.350 0.000 0.000 0.284 115 T C 0.308 174.914 174.700 -0.156 0.000 0.983 115 T CA -0.008 62.059 62.100 -0.055 0.000 0.900 115 T CB 0.136 68.991 68.868 -0.022 0.000 1.132 115 T HN 0.060 nan 8.240 nan 0.000 0.531 116 T N -0.401 114.045 114.554 -0.181 0.000 2.916 116 T HA 0.667 5.017 4.350 0.000 0.000 0.305 116 T C -1.270 173.312 174.700 -0.197 0.000 1.119 116 T CA -0.776 61.190 62.100 -0.224 0.000 1.008 116 T CB 1.320 70.127 68.868 -0.101 0.000 1.129 116 T HN 0.061 nan 8.240 nan 0.000 0.480 117 Y N 1.152 121.419 120.300 -0.055 0.000 2.326 117 Y HA 0.517 5.067 4.550 0.000 0.000 0.333 117 Y C 0.923 176.781 175.900 -0.070 0.000 1.240 117 Y CA -0.656 57.406 58.100 -0.063 0.000 1.365 117 Y CB 0.688 39.099 38.460 -0.083 0.000 1.289 117 Y HN 0.709 nan 8.280 nan 0.000 0.548 118 Q N 2.405 122.270 119.800 0.108 0.000 2.314 118 Q HA 0.167 4.507 4.340 0.000 0.000 0.258 118 Q C -1.119 174.817 176.000 -0.107 0.000 0.954 118 Q CA -0.006 55.757 55.803 -0.067 0.000 0.890 118 Q CB 0.523 29.179 28.738 -0.137 0.000 1.210 118 Q HN 0.496 nan 8.270 nan 0.000 0.410 119 E N 3.313 123.385 120.200 -0.213 0.000 2.195 119 E HA 0.372 4.722 4.350 0.000 0.000 0.271 119 E C -0.990 175.374 176.600 -0.393 0.000 0.923 119 E CA -0.483 55.826 56.400 -0.150 0.000 0.790 119 E CB 1.124 30.776 29.700 -0.079 0.000 1.155 119 E HN 0.507 nan 8.360 nan 0.000 0.402 120 F N 0.182 120.010 119.950 -0.203 0.000 2.507 120 F HA 0.252 4.779 4.527 0.000 0.000 0.325 120 F C 0.553 176.182 175.800 -0.284 0.000 1.116 120 F CA -0.664 57.104 58.000 -0.386 0.000 0.930 120 F CB 1.956 40.552 39.000 -0.672 0.000 1.146 120 F HN 0.033 nan 8.300 nan 0.000 0.447 121 T N 5.022 119.609 114.554 0.054 0.000 2.762 121 T HA 0.309 4.659 4.350 0.000 0.000 0.303 121 T C 1.371 176.130 174.700 0.097 0.000 0.977 121 T CA -0.311 61.810 62.100 0.035 0.000 0.961 121 T CB 0.498 69.411 68.868 0.075 0.000 0.944 121 T HN 0.519 nan 8.240 nan 0.000 0.481 122 L N 2.642 123.765 121.223 -0.167 0.000 2.179 122 L HA 0.164 4.505 4.340 0.000 0.000 0.208 122 L C 1.065 177.884 176.870 -0.085 0.000 1.096 122 L CA 0.294 54.965 54.840 -0.282 0.000 0.779 122 L CB -0.173 41.258 42.059 -1.048 0.000 0.922 122 L HN 0.451 nan 8.230 nan 0.000 0.443 123 L N 0.969 122.158 121.223 -0.056 0.000 2.513 123 L HA 0.197 4.537 4.340 0.000 0.000 0.272 123 L C 1.128 178.058 176.870 0.100 0.000 1.187 123 L CA 1.256 56.136 54.840 0.067 0.000 0.895 123 L CB 0.469 42.549 42.059 0.035 0.000 1.147 123 L HN 0.334 nan 8.230 nan 0.000 0.483 124 G N 2.425 111.309 108.800 0.140 0.000 2.205 124 G HA2 -0.276 3.684 3.960 0.000 0.000 0.261 124 G HA3 -0.276 3.684 3.960 0.000 0.000 0.261 124 G C 0.436 175.385 174.900 0.082 0.000 0.980 124 G CA 0.274 45.434 45.100 0.099 0.000 0.632 124 G HN 0.663 nan 8.290 nan 0.000 0.533 125 N N 0.478 119.249 118.700 0.118 0.000 2.531 125 N HA 0.610 5.350 4.740 0.000 0.000 0.290 125 N C -0.384 175.239 175.510 0.190 0.000 1.257 125 N CA -0.014 53.052 53.050 0.027 0.000 0.863 125 N CB 1.492 39.895 38.487 -0.139 0.000 1.320 125 N HN 0.721 nan 8.380 nan 0.000 0.538 126 E N -0.480 119.779 120.200 0.098 0.000 2.343 126 E HA 0.500 4.850 4.350 0.000 0.000 0.270 126 E C -1.631 175.173 176.600 0.339 0.000 0.895 126 E CA -0.716 55.826 56.400 0.237 0.000 0.767 126 E CB 2.129 31.897 29.700 0.113 0.000 1.248 126 E HN 0.347 nan 8.360 nan 0.000 0.440 127 F N 1.619 121.743 119.950 0.290 0.000 2.493 127 F HA 0.492 5.019 4.527 0.000 0.000 0.329 127 F C -0.901 175.032 175.800 0.221 0.000 1.126 127 F CA -0.456 57.748 58.000 0.339 0.000 0.937 127 F CB 2.154 41.388 39.000 0.390 0.000 1.146 127 F HN 0.502 nan 8.300 nan 0.000 0.442 128 S N 6.376 121.934 115.700 -0.236 0.000 2.513 128 S HA 0.863 5.333 4.470 0.000 0.000 0.299 128 S C -1.247 173.242 174.600 -0.185 0.000 1.087 128 S CA -0.365 57.734 58.200 -0.169 0.000 1.012 128 S CB 0.837 63.949 63.200 -0.146 0.000 1.044 128 S HN 0.620 nan 8.310 nan 0.000 0.485 129 F N 0.689 120.519 119.950 -0.200 0.000 2.686 129 F HA 0.727 5.255 4.527 0.000 0.000 0.311 129 F C -1.395 174.359 175.800 -0.077 0.000 1.128 129 F CA -1.145 56.780 58.000 -0.125 0.000 0.946 129 F CB 0.598 39.582 39.000 -0.027 0.000 1.336 129 F HN 0.287 nan 8.300 nan 0.000 0.457 130 D N 1.307 121.726 120.400 0.031 0.000 2.198 130 D HA 0.611 5.252 4.640 0.000 0.000 0.247 130 D C -1.144 175.242 176.300 0.144 0.000 1.010 130 D CA -0.343 53.630 54.000 -0.045 0.000 0.880 130 D CB 2.465 43.273 40.800 0.014 0.000 1.209 130 D HN 0.631 nan 8.370 nan 0.000 0.451 131 V N 1.029 120.950 119.914 0.013 0.000 2.888 131 V HA 0.340 4.460 4.120 0.000 0.000 0.309 131 V C -1.795 174.307 176.094 0.013 0.000 1.114 131 V CA -0.701 61.645 62.300 0.077 0.000 0.940 131 V CB 2.492 34.410 31.823 0.160 0.000 1.021 131 V HN 0.452 nan 8.190 nan 0.000 0.426 132 D N 3.882 124.269 120.400 -0.022 0.000 2.453 132 D HA 0.325 4.965 4.640 0.000 0.000 0.238 132 D C 0.432 176.717 176.300 -0.025 0.000 1.088 132 D CA -0.040 53.949 54.000 -0.019 0.000 0.854 132 D CB 1.892 42.675 40.800 -0.028 0.000 1.076 132 D HN 0.539 nan 8.370 nan 0.000 0.533 133 V N 1.852 121.785 119.914 0.031 0.000 3.542 133 V HA 0.087 4.207 4.120 0.000 0.000 0.296 133 V C 1.714 177.787 176.094 -0.034 0.000 1.364 133 V CA 0.685 63.009 62.300 0.039 0.000 1.118 133 V CB -0.395 31.536 31.823 0.179 0.000 0.972 133 V HN 0.446 nan 8.190 nan 0.000 0.430 134 S N 0.498 116.167 115.700 -0.051 0.000 2.419 134 S HA -0.166 4.304 4.470 0.000 0.000 0.233 134 S C 1.570 176.128 174.600 -0.071 0.000 1.016 134 S CA 1.152 59.308 58.200 -0.073 0.000 0.974 134 S CB -0.489 62.675 63.200 -0.060 0.000 0.786 134 S HN 0.625 nan 8.310 nan 0.000 0.492 135 Q N 0.830 120.594 119.800 -0.060 0.000 2.212 135 Q HA 0.434 4.774 4.340 0.000 0.000 0.213 135 Q C -0.582 175.367 176.000 -0.084 0.000 0.874 135 Q CA 0.093 55.861 55.803 -0.058 0.000 0.965 135 Q CB 0.057 28.775 28.738 -0.033 0.000 1.074 135 Q HN 0.582 nan 8.270 nan 0.000 0.473 136 L N 3.425 124.585 121.223 -0.105 0.000 2.295 136 L HA 0.383 4.723 4.340 0.000 0.000 0.281 136 L C -2.157 174.615 176.870 -0.165 0.000 1.018 136 L CA -1.658 53.092 54.840 -0.151 0.000 0.841 136 L CB 1.427 43.407 42.059 -0.132 0.000 1.218 136 L HN -0.102 nan 8.230 nan 0.000 0.424 137 P HA 0.140 nan 4.420 nan 0.000 0.282 137 P C -0.246 176.931 177.300 -0.206 0.000 1.287 137 P CA -0.728 62.271 63.100 -0.168 0.000 0.792 137 P CB 0.855 32.472 31.700 -0.139 0.000 1.163 138 c N -0.613 117.874 118.600 -0.188 0.000 2.494 138 c HA 0.294 4.864 4.570 0.000 0.000 0.399 138 c C 2.021 175.968 174.090 -0.239 0.000 1.388 138 c CA 2.135 58.336 56.329 -0.213 0.000 1.657 138 c CB -1.552 40.854 42.510 -0.172 0.000 2.585 138 c HN 0.981 nan 8.230 nan 0.000 0.601 139 G N 2.188 110.812 108.800 -0.294 0.000 2.195 139 G HA2 -0.196 3.764 3.960 0.000 0.000 0.246 139 G HA3 -0.196 3.764 3.960 0.000 0.000 0.246 139 G C -0.068 174.609 174.900 -0.372 0.000 0.984 139 G CA 0.110 45.028 45.100 -0.304 0.000 0.633 139 G HN 0.645 nan 8.290 nan 0.000 0.525 140 L N 0.083 121.060 121.223 -0.411 0.000 2.334 140 L HA 0.676 5.016 4.340 0.000 0.000 0.270 140 L C -0.234 176.347 176.870 -0.482 0.000 1.018 140 L CA -1.096 53.459 54.840 -0.476 0.000 0.811 140 L CB 1.801 43.551 42.059 -0.516 0.000 1.271 140 L HN 0.141 nan 8.230 nan 0.000 0.443 141 N N 0.648 119.041 118.700 -0.512 0.000 2.549 141 N HA 0.309 5.049 4.740 0.000 0.000 0.281 141 N C -0.726 174.718 175.510 -0.111 0.000 1.084 141 N CA -0.317 52.469 53.050 -0.441 0.000 0.862 141 N CB 1.992 39.982 38.487 -0.829 0.000 1.333 141 N HN 0.701 nan 8.380 nan 0.000 0.523 142 G N 1.741 110.569 108.800 0.047 0.000 2.350 142 G HA2 0.621 4.581 3.960 0.000 0.000 0.306 142 G HA3 0.621 4.581 3.960 0.000 0.000 0.306 142 G C -0.537 174.693 174.900 0.551 0.000 1.094 142 G CA -0.375 44.904 45.100 0.298 0.000 0.953 142 G HN 0.634 nan 8.290 nan 0.000 0.420 143 A N 2.864 126.061 122.820 0.628 0.000 2.337 143 A HA 0.801 5.121 4.320 0.000 0.000 0.329 143 A C -0.777 177.055 177.584 0.413 0.000 1.146 143 A CA -0.703 51.682 52.037 0.580 0.000 0.800 143 A CB 1.608 20.968 19.000 0.599 0.000 1.220 143 A HN 0.944 nan 8.150 nan 0.000 0.472 144 L N 3.279 124.653 121.223 0.251 0.000 2.376 144 L HA 0.818 5.158 4.340 0.000 0.000 0.275 144 L C -1.427 175.429 176.870 -0.023 0.000 0.987 144 L CA -0.609 54.051 54.840 -0.299 0.000 0.828 144 L CB 1.340 42.824 42.059 -0.958 0.000 1.249 144 L HN 0.906 nan 8.230 nan 0.000 0.409 145 Y N 2.155 122.208 120.300 -0.412 0.000 2.725 145 Y HA 0.693 5.243 4.550 0.000 0.000 0.333 145 Y C -2.030 173.567 175.900 -0.505 0.000 1.242 145 Y CA -1.733 56.224 58.100 -0.238 0.000 1.059 145 Y CB 0.927 39.399 38.460 0.019 0.000 1.306 145 Y HN 0.302 nan 8.280 nan 0.000 0.454 146 F N 1.401 121.355 119.950 0.006 0.000 2.546 146 F HA 0.768 5.295 4.527 0.000 0.000 0.320 146 F C -0.255 175.560 175.800 0.025 0.000 1.076 146 F CA -0.990 56.930 58.000 -0.133 0.000 0.928 146 F CB 2.452 41.331 39.000 -0.201 0.000 1.189 146 F HN 0.583 nan 8.300 nan 0.000 0.465 147 V N -1.351 118.621 119.914 0.096 0.000 3.007 147 V HA 0.553 4.673 4.120 0.000 0.000 0.311 147 V C -0.415 175.657 176.094 -0.037 0.000 1.120 147 V CA -0.984 61.339 62.300 0.038 0.000 0.980 147 V CB 1.635 33.430 31.823 -0.046 0.000 1.033 147 V HN 0.629 nan 8.190 nan 0.000 0.429 148 S N 3.974 119.640 115.700 -0.056 0.000 4.069 148 S HA 0.417 4.887 4.470 0.000 0.000 0.192 148 S C 0.049 174.595 174.600 -0.090 0.000 1.441 148 S CA -0.188 57.968 58.200 -0.074 0.000 0.994 148 S CB -0.972 62.183 63.200 -0.075 0.000 1.456 148 S HN 0.661 nan 8.310 nan 0.000 0.458 149 M N 1.612 121.140 119.600 -0.121 0.000 2.255 149 M HA 0.225 4.705 4.480 0.000 0.000 0.336 149 M C 0.006 176.284 176.300 -0.038 0.000 1.135 149 M CA -0.562 54.664 55.300 -0.123 0.000 1.145 149 M CB 0.516 32.955 32.600 -0.268 0.000 1.473 149 M HN 0.147 nan 8.290 nan 0.000 0.462 150 D N 1.081 121.492 120.400 0.018 0.000 2.382 150 D HA 0.159 4.799 4.640 0.000 0.000 0.245 150 D C 0.603 176.984 176.300 0.135 0.000 1.120 150 D CA 0.101 54.134 54.000 0.054 0.000 0.890 150 D CB 1.252 42.085 40.800 0.055 0.000 1.201 150 D HN 0.700 nan 8.370 nan 0.000 0.433 151 A N 2.387 125.261 122.820 0.089 0.000 2.019 151 A HA -0.180 4.140 4.320 0.000 0.000 0.219 151 A C 1.328 178.905 177.584 -0.012 0.000 1.164 151 A CA 1.376 53.477 52.037 0.106 0.000 0.644 151 A CB -0.191 18.826 19.000 0.027 0.000 0.805 151 A HN 0.602 nan 8.150 nan 0.000 0.449 152 D N -2.124 118.256 120.400 -0.032 0.000 2.328 152 D HA 0.266 4.906 4.640 0.000 0.000 0.221 152 D C 1.136 177.380 176.300 -0.093 0.000 1.072 152 D CA 0.713 54.652 54.000 -0.102 0.000 0.850 152 D CB -0.718 40.049 40.800 -0.055 0.000 0.922 152 D HN 0.693 nan 8.370 nan 0.000 0.516 153 G N -0.307 108.508 108.800 0.024 0.000 2.155 153 G HA2 -0.143 3.817 3.960 0.000 0.000 0.257 153 G HA3 -0.143 3.817 3.960 0.000 0.000 0.257 153 G C 1.149 176.120 174.900 0.118 0.000 0.983 153 G CA 0.472 45.657 45.100 0.141 0.000 0.676 153 G HN 1.418 nan 8.290 nan 0.000 0.528 154 G N -2.804 106.056 108.800 0.099 0.000 2.184 154 G HA2 -0.128 3.832 3.960 0.000 0.000 0.206 154 G HA3 -0.128 3.832 3.960 0.000 0.000 0.206 154 G C 1.268 176.236 174.900 0.114 0.000 0.995 154 G CA 0.977 46.168 45.100 0.152 0.000 0.651 154 G HN 1.375 nan 8.290 nan 0.000 0.511 155 V N 2.080 122.021 119.914 0.046 0.000 2.332 155 V HA -0.201 3.919 4.120 0.000 0.000 0.248 155 V C 3.086 179.166 176.094 -0.023 0.000 1.055 155 V CA 3.301 65.611 62.300 0.017 0.000 1.038 155 V CB -0.619 31.200 31.823 -0.007 0.000 0.651 155 V HN 1.065 nan 8.190 nan 0.000 0.450 156 S N -0.150 115.521 115.700 -0.049 0.000 2.423 156 S HA -0.192 4.278 4.470 0.000 0.000 0.231 156 S C 1.881 176.382 174.600 -0.166 0.000 1.014 156 S CA 1.326 59.474 58.200 -0.086 0.000 0.965 156 S CB -0.340 62.816 63.200 -0.074 0.000 0.785 156 S HN 0.652 nan 8.310 nan 0.000 0.495 157 K N -0.394 119.849 120.400 -0.260 0.000 2.262 157 K HA 0.134 4.454 4.320 0.000 0.000 0.200 157 K C -0.566 175.490 176.600 -0.907 0.000 1.049 157 K CA 0.604 56.511 56.287 -0.633 0.000 0.979 157 K CB 0.109 32.089 32.500 -0.866 0.000 0.773 157 K HN 0.458 nan 8.250 nan 0.000 0.474 158 Y N -0.120 120.171 120.300 -0.016 0.000 2.609 158 Y HA 0.234 4.784 4.550 0.000 0.000 0.350 158 Y C -2.216 173.671 175.900 -0.023 0.000 1.050 158 Y CA -2.740 55.350 58.100 -0.017 0.000 1.290 158 Y CB 1.239 39.692 38.460 -0.011 0.000 1.094 158 Y HN -0.057 nan 8.280 nan 0.000 0.583 159 P HA -0.218 nan 4.420 nan 0.000 0.218 159 P C 1.522 178.832 177.300 0.017 0.000 1.150 159 P CA 2.209 65.318 63.100 0.014 0.000 0.841 159 P CB 0.093 31.792 31.700 -0.002 0.000 0.784 160 T N -5.659 108.918 114.554 0.038 0.000 3.160 160 T HA -0.017 4.333 4.350 0.000 0.000 0.257 160 T C 0.782 175.474 174.700 -0.013 0.000 1.147 160 T CA -0.024 62.081 62.100 0.009 0.000 1.064 160 T CB -0.860 68.017 68.868 0.015 0.000 0.949 160 T HN -0.042 nan 8.240 nan 0.000 0.526 161 N N 2.366 121.074 118.700 0.014 0.000 2.462 161 N HA 0.176 4.916 4.740 0.000 0.000 0.242 161 N C 0.790 176.282 175.510 -0.031 0.000 1.010 161 N CA -0.078 52.959 53.050 -0.022 0.000 0.939 161 N CB 1.450 39.958 38.487 0.035 0.000 1.127 161 N HN 0.351 nan 8.380 nan 0.000 0.509 162 T N -0.123 114.388 114.554 -0.073 0.000 3.054 162 T HA 0.302 4.652 4.350 0.000 0.000 0.255 162 T C 1.397 176.058 174.700 -0.065 0.000 1.035 162 T CA 0.299 62.362 62.100 -0.062 0.000 0.941 162 T CB 0.219 69.046 68.868 -0.069 0.000 1.026 162 T HN 0.280 nan 8.240 nan 0.000 0.533 163 A N 1.808 124.571 122.820 -0.096 0.000 1.874 163 A HA 0.574 4.894 4.320 0.000 0.000 0.214 163 A C 1.820 179.471 177.584 0.112 0.000 1.189 163 A CA 0.974 52.974 52.037 -0.062 0.000 0.615 163 A CB -1.317 17.569 19.000 -0.189 0.000 0.830 163 A HN 1.432 nan 8.150 nan 0.000 0.443 164 G N -2.121 106.713 108.800 0.056 0.000 2.698 164 G HA2 0.106 4.066 3.960 0.000 0.000 0.233 164 G HA3 0.106 4.066 3.960 0.000 0.000 0.233 164 G C 1.065 175.975 174.900 0.018 0.000 1.352 164 G CA 0.760 45.877 45.100 0.030 0.000 0.879 164 G HN 1.500 nan 8.290 nan 0.000 0.567 165 A N -0.417 122.285 122.820 -0.196 0.000 1.978 165 A HA -0.045 4.275 4.320 0.000 0.000 0.220 165 A C 2.268 179.708 177.584 -0.239 0.000 1.170 165 A CA 2.729 54.436 52.037 -0.550 0.000 0.636 165 A CB -0.477 17.766 19.000 -1.262 0.000 0.810 165 A HN 1.173 nan 8.150 nan 0.000 0.448 166 K N -1.815 118.532 120.400 -0.088 0.000 2.218 166 K HA -0.177 4.144 4.320 0.000 0.000 0.205 166 K C 0.446 176.960 176.600 -0.144 0.000 1.046 166 K CA 1.617 57.892 56.287 -0.020 0.000 0.933 166 K CB -0.229 32.292 32.500 0.036 0.000 0.728 166 K HN 0.601 nan 8.250 nan 0.000 0.454 167 Y N -0.602 119.772 120.300 0.123 0.000 2.636 167 Y HA 0.267 4.817 4.550 0.000 0.000 0.260 167 Y C 0.810 176.813 175.900 0.173 0.000 1.177 167 Y CA 0.040 58.223 58.100 0.139 0.000 1.209 167 Y CB 1.245 39.738 38.460 0.055 0.000 1.166 167 Y HN 0.220 nan 8.280 nan 0.000 0.531 168 G N 1.384 110.368 108.800 0.306 0.000 2.198 168 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 168 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 168 G C 0.344 175.503 174.900 0.432 0.000 1.042 168 G CA 0.438 45.822 45.100 0.472 0.000 0.791 168 G HN 0.454 nan 8.290 nan 0.000 0.502 169 T N -3.255 111.492 114.554 0.322 0.000 2.816 169 T HA 0.656 5.006 4.350 0.000 0.000 0.282 169 T C 1.618 176.467 174.700 0.248 0.000 0.993 169 T CA 0.791 63.040 62.100 0.249 0.000 0.994 169 T CB 1.826 70.784 68.868 0.150 0.000 1.025 169 T HN 2.095 nan 8.240 nan 0.000 0.529 170 G N -0.441 108.475 108.800 0.192 0.000 2.157 170 G HA2 -0.242 3.718 3.960 0.000 0.000 0.239 170 G HA3 -0.242 3.718 3.960 0.000 0.000 0.239 170 G C -0.155 174.790 174.900 0.074 0.000 0.982 170 G CA 0.064 45.245 45.100 0.135 0.000 0.650 170 G HN 1.107 nan 8.290 nan 0.000 0.527 171 Y N 1.520 121.805 120.300 -0.026 0.000 2.550 171 Y HA 0.356 4.906 4.550 0.000 0.000 0.343 171 Y C 1.051 176.936 175.900 -0.025 0.000 1.245 171 Y CA 0.139 58.198 58.100 -0.068 0.000 1.462 171 Y CB 0.422 38.929 38.460 0.078 0.000 1.340 171 Y HN 0.945 nan 8.280 nan 0.000 0.604 172 c N 3.947 122.047 118.600 -0.833 0.000 3.285 172 c HA 0.858 5.428 4.570 0.000 0.000 0.325 172 c C -1.303 172.245 174.090 -0.904 0.000 1.304 172 c CA -0.530 55.410 56.329 -0.649 0.000 1.319 172 c CB 1.183 43.517 42.510 -0.293 0.000 1.640 172 c HN 0.983 nan 8.230 nan 0.000 0.477 173 D N -0.427 119.678 120.400 -0.491 0.000 2.838 173 D HA 0.411 5.051 4.640 0.000 0.000 0.334 173 D C 0.569 176.776 176.300 -0.154 0.000 1.315 173 D CA 0.266 54.096 54.000 -0.283 0.000 0.917 173 D CB 0.609 41.299 40.800 -0.183 0.000 1.435 173 D HN 0.888 nan 8.370 nan 0.000 0.517 174 S N -1.415 114.195 115.700 -0.151 0.000 2.555 174 S HA -0.112 4.358 4.470 0.000 0.000 0.230 174 S C 0.942 175.473 174.600 -0.115 0.000 0.978 174 S CA 0.451 58.578 58.200 -0.122 0.000 0.934 174 S CB -0.378 62.696 63.200 -0.210 0.000 0.766 174 S HN 0.415 nan 8.310 nan 0.000 0.533 175 Q N 0.203 119.928 119.800 -0.124 0.000 2.444 175 Q HA 0.225 4.565 4.340 0.000 0.000 0.206 175 Q C 0.630 176.629 176.000 -0.001 0.000 0.948 175 Q CA 0.102 55.862 55.803 -0.072 0.000 0.946 175 Q CB -0.999 27.712 28.738 -0.044 0.000 1.027 175 Q HN 0.684 nan 8.270 nan 0.000 0.513 176 c N 2.345 120.930 118.600 -0.026 0.000 3.899 176 c HA -0.111 4.459 4.570 0.000 0.000 0.297 176 c C -2.073 172.013 174.090 -0.007 0.000 1.371 176 c CA -0.988 55.327 56.329 -0.022 0.000 2.088 176 c CB -2.106 40.396 42.510 -0.013 0.000 1.346 176 c HN 0.330 nan 8.230 nan 0.000 0.658 177 P HA 0.080 nan 4.420 nan 0.000 0.264 177 P C 0.551 177.688 177.300 -0.271 0.000 1.193 177 P CA 0.887 63.874 63.100 -0.189 0.000 0.763 177 P CB 0.450 32.087 31.700 -0.104 0.000 0.810 178 R N 1.862 122.068 120.500 -0.490 0.000 2.397 178 R HA 0.027 4.367 4.340 0.000 0.000 0.241 178 R C 1.097 177.189 176.300 -0.348 0.000 0.914 178 R CA 0.189 56.119 56.100 -0.284 0.000 1.071 178 R CB 0.105 30.313 30.300 -0.154 0.000 1.116 178 R HN 0.516 nan 8.270 nan 0.000 0.524 179 D N 0.390 120.414 120.400 -0.626 0.000 2.355 179 D HA -0.060 4.580 4.640 0.000 0.000 0.218 179 D C 0.496 176.776 176.300 -0.034 0.000 1.004 179 D CA 0.132 53.921 54.000 -0.352 0.000 0.880 179 D CB 0.083 40.623 40.800 -0.434 0.000 0.911 179 D HN 0.112 nan 8.370 nan 0.000 0.528 180 L N 0.693 121.902 121.223 -0.024 0.000 2.456 180 L HA 0.115 4.455 4.340 0.000 0.000 0.272 180 L C 1.727 178.679 176.870 0.137 0.000 1.189 180 L CA -0.159 54.724 54.840 0.071 0.000 0.846 180 L CB 0.900 43.016 42.059 0.095 0.000 1.111 180 L HN -0.219 nan 8.230 nan 0.000 0.475 181 K N 2.308 122.731 120.400 0.039 0.000 2.243 181 K HA 0.125 4.445 4.320 0.000 0.000 0.201 181 K C -0.435 175.938 176.600 -0.378 0.000 1.051 181 K CA 0.868 57.088 56.287 -0.111 0.000 0.970 181 K CB 0.245 32.511 32.500 -0.390 0.000 0.755 181 K HN 0.244 nan 8.250 nan 0.000 0.465 182 F N 0.533 120.541 119.950 0.097 0.000 2.529 182 F HA 0.464 4.991 4.527 0.000 0.000 0.320 182 F C -0.427 175.382 175.800 0.015 0.000 1.118 182 F CA -0.932 57.093 58.000 0.041 0.000 0.915 182 F CB 1.516 40.536 39.000 0.034 0.000 1.161 182 F HN -0.268 nan 8.300 nan 0.000 0.445 183 I N 2.898 123.522 120.570 0.090 0.000 2.607 183 I HA 0.301 4.471 4.170 0.000 0.000 0.290 183 I C -0.693 175.331 176.117 -0.154 0.000 1.129 183 I CA -1.007 60.285 61.300 -0.014 0.000 1.042 183 I CB 1.907 39.885 38.000 -0.038 0.000 1.242 183 I HN 0.579 nan 8.210 nan 0.000 0.421 184 N N 4.084 122.615 118.700 -0.283 0.000 2.735 184 N HA -0.183 4.557 4.740 0.000 0.000 0.248 184 N C 0.837 176.106 175.510 -0.401 0.000 1.083 184 N CA 1.501 54.091 53.050 -0.768 0.000 0.703 184 N CB -1.068 36.794 38.487 -1.042 0.000 1.005 184 N HN 1.197 nan 8.380 nan 0.000 0.550 185 G N -1.613 107.139 108.800 -0.079 0.000 2.166 185 G HA2 -0.346 3.614 3.960 0.000 0.000 0.260 185 G HA3 -0.346 3.614 3.960 0.000 0.000 0.260 185 G C -0.134 174.793 174.900 0.045 0.000 0.986 185 G CA 0.901 46.023 45.100 0.036 0.000 0.683 185 G HN 0.598 nan 8.290 nan 0.000 0.527 186 Q N -0.829 118.989 119.800 0.030 0.000 2.433 186 Q HA 0.740 5.080 4.340 0.000 0.000 0.279 186 Q C 0.358 176.380 176.000 0.037 0.000 1.105 186 Q CA -0.443 55.370 55.803 0.017 0.000 0.815 186 Q CB 2.084 30.748 28.738 -0.124 0.000 1.403 186 Q HN 0.638 nan 8.270 nan 0.000 0.435 187 A N 1.021 123.761 122.820 -0.134 0.000 2.292 187 A HA 0.159 4.479 4.320 0.000 0.000 0.265 187 A C 0.319 177.613 177.584 -0.484 0.000 1.133 187 A CA 0.019 51.691 52.037 -0.609 0.000 0.807 187 A CB 0.094 18.548 19.000 -0.910 0.000 1.102 187 A HN 0.738 nan 8.150 nan 0.000 0.502 188 N N -0.763 117.614 118.700 -0.538 0.000 2.351 188 N HA 0.087 4.827 4.740 0.000 0.000 0.254 188 N C 0.708 176.091 175.510 -0.212 0.000 1.241 188 N CA 0.345 53.289 53.050 -0.175 0.000 0.883 188 N CB 0.408 38.964 38.487 0.115 0.000 1.202 188 N HN 0.327 nan 8.380 nan 0.000 0.512 189 V N 0.034 119.452 119.914 -0.826 0.000 2.515 189 V HA -0.005 4.115 4.120 0.000 0.000 0.250 189 V C 0.325 176.277 176.094 -0.236 0.000 1.058 189 V CA 1.256 62.990 62.300 -0.944 0.000 1.064 189 V CB -0.196 30.765 31.823 -1.436 0.000 0.675 189 V HN 0.313 nan 8.190 nan 0.000 0.461 190 E N 0.169 120.280 120.200 -0.148 0.000 2.417 190 E HA 0.357 4.708 4.350 0.000 0.000 0.261 190 E C 1.093 177.746 176.600 0.088 0.000 1.000 190 E CA 0.604 56.999 56.400 -0.009 0.000 0.919 190 E CB 0.256 29.963 29.700 0.011 0.000 0.955 190 E HN 0.586 nan 8.360 nan 0.000 0.455 191 G N 3.560 112.414 108.800 0.090 0.000 2.162 191 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 191 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 191 G C -0.142 174.855 174.900 0.161 0.000 0.976 191 G CA -0.229 44.925 45.100 0.091 0.000 0.655 191 G HN 0.668 nan 8.290 nan 0.000 0.533 192 W N 1.523 122.844 121.300 0.035 0.000 2.264 192 W HA 0.472 5.132 4.660 0.000 0.000 0.331 192 W C -0.486 176.100 176.519 0.112 0.000 1.364 192 W CA 0.496 57.911 57.345 0.117 0.000 1.253 192 W CB 0.584 30.188 29.460 0.239 0.000 1.215 192 W HN 0.121 nan 8.180 nan 0.000 0.561 193 E N 7.499 127.500 120.200 -0.332 0.000 2.218 193 E HA 0.292 4.642 4.350 0.000 0.000 0.263 193 E C -2.236 174.140 176.600 -0.372 0.000 0.879 193 E CA -2.027 54.244 56.400 -0.215 0.000 0.762 193 E CB 1.924 31.539 29.700 -0.142 0.000 1.166 193 E HN 0.172 nan 8.360 nan 0.000 0.415 194 P HA -0.019 nan 4.420 nan 0.000 0.271 194 P C 0.214 177.478 177.300 -0.060 0.000 1.216 194 P CA -0.188 62.900 63.100 -0.020 0.000 0.776 194 P CB 0.721 32.479 31.700 0.097 0.000 0.881 195 S N 1.637 117.307 115.700 -0.050 0.000 2.552 195 S HA 0.002 4.472 4.470 0.000 0.000 0.289 195 S C 1.551 176.138 174.600 -0.022 0.000 1.304 195 S CA 0.177 58.353 58.200 -0.040 0.000 1.063 195 S CB -0.275 62.891 63.200 -0.057 0.000 0.848 195 S HN 0.485 nan 8.310 nan 0.000 0.499 196 S N 3.131 118.820 115.700 -0.019 0.000 2.515 196 S HA -0.080 4.390 4.470 0.000 0.000 0.231 196 S C 0.878 175.480 174.600 0.004 0.000 0.987 196 S CA 0.759 58.956 58.200 -0.005 0.000 0.936 196 S CB -0.418 62.781 63.200 -0.003 0.000 0.766 196 S HN 0.904 nan 8.310 nan 0.000 0.528 197 N N 0.459 119.162 118.700 0.006 0.000 2.305 197 N HA 0.183 4.923 4.740 0.000 0.000 0.248 197 N C -0.884 174.704 175.510 0.130 0.000 1.290 197 N CA -0.407 52.682 53.050 0.064 0.000 0.873 197 N CB -0.183 38.347 38.487 0.072 0.000 1.261 197 N HN 0.271 nan 8.380 nan 0.000 0.504 198 N N 0.324 119.026 118.700 0.003 0.000 2.572 198 N HA 0.329 5.069 4.740 0.000 0.000 0.287 198 N C -0.107 175.355 175.510 -0.081 0.000 1.136 198 N CA -0.160 52.813 53.050 -0.129 0.000 0.900 198 N CB 1.965 40.152 38.487 -0.499 0.000 1.484 198 N HN 0.081 nan 8.380 nan 0.000 0.526 199 A N 2.913 125.706 122.820 -0.046 0.000 2.178 199 A HA -0.059 4.261 4.320 0.000 0.000 0.218 199 A C 1.115 178.677 177.584 -0.037 0.000 1.157 199 A CA 1.050 53.069 52.037 -0.031 0.000 0.689 199 A CB -0.072 18.914 19.000 -0.023 0.000 0.787 199 A HN 0.696 nan 8.150 nan 0.000 0.465 200 N N -0.750 117.918 118.700 -0.052 0.000 2.184 200 N HA 0.046 4.787 4.740 0.000 0.000 0.206 200 N C 0.242 175.810 175.510 0.097 0.000 1.151 200 N CA 1.020 54.068 53.050 -0.002 0.000 0.878 200 N CB 0.755 39.208 38.487 -0.057 0.000 1.014 200 N HN 0.637 nan 8.380 nan 0.000 0.512 201 T N -2.875 111.721 114.554 0.070 0.000 2.887 201 T HA 0.850 5.201 4.350 0.000 0.000 0.292 201 T C 0.153 174.963 174.700 0.184 0.000 1.087 201 T CA -0.785 61.396 62.100 0.135 0.000 1.009 201 T CB 2.697 71.543 68.868 -0.036 0.000 1.203 201 T HN 0.024 nan 8.240 nan 0.000 0.518 202 G N -0.354 108.494 108.800 0.081 0.000 2.619 202 G HA2 0.640 4.600 3.960 0.000 0.000 0.305 202 G HA3 0.640 4.600 3.960 0.000 0.000 0.305 202 G C -1.962 172.421 174.900 -0.862 0.000 1.330 202 G CA -0.962 43.843 45.100 -0.491 0.000 0.789 202 G HN 0.910 nan 8.290 nan 0.000 0.487 203 I N 0.819 120.729 120.570 -1.101 0.000 2.499 203 I HA 0.541 4.711 4.170 0.000 0.000 0.288 203 I C 0.666 176.388 176.117 -0.658 0.000 1.048 203 I CA -0.700 60.205 61.300 -0.657 0.000 1.062 203 I CB 2.087 39.953 38.000 -0.223 0.000 1.238 203 I HN 0.697 nan 8.210 nan 0.000 0.426 204 G N 2.803 111.443 108.800 -0.267 0.000 2.531 204 G HA2 0.440 4.400 3.960 0.000 0.000 0.313 204 G HA3 0.440 4.400 3.960 0.000 0.000 0.313 204 G C 0.870 175.794 174.900 0.040 0.000 1.238 204 G CA -0.257 44.929 45.100 0.143 0.000 0.994 204 G HN 0.743 nan 8.290 nan 0.000 0.493 205 G N -1.801 107.045 108.800 0.076 0.000 2.598 205 G HA2 0.190 4.150 3.960 0.000 0.000 0.215 205 G HA3 0.190 4.150 3.960 0.000 0.000 0.215 205 G C 0.407 175.090 174.900 -0.362 0.000 1.131 205 G CA 0.510 45.545 45.100 -0.108 0.000 0.785 205 G HN 0.562 nan 8.290 nan 0.000 0.539 206 H N -1.927 117.139 119.070 -0.007 0.000 2.747 206 H HA 0.640 5.196 4.556 0.000 0.000 0.371 206 H C 0.380 175.687 175.328 -0.034 0.000 1.161 206 H CA 0.087 56.119 56.048 -0.026 0.000 1.167 206 H CB 1.989 31.727 29.762 -0.040 0.000 1.732 206 H HN 0.176 nan 8.280 nan 0.000 0.544 207 G N -0.700 108.137 108.800 0.062 0.000 2.730 207 G HA2 0.471 4.431 3.960 0.000 0.000 0.289 207 G HA3 0.471 4.431 3.960 0.000 0.000 0.289 207 G C -1.174 173.729 174.900 0.005 0.000 1.341 207 G CA -0.773 44.330 45.100 0.004 0.000 0.932 207 G HN 0.499 nan 8.290 nan 0.000 0.481 208 S N -1.013 114.671 115.700 -0.026 0.000 2.774 208 S HA 0.483 4.953 4.470 0.000 0.000 0.297 208 S C -0.516 174.035 174.600 -0.080 0.000 1.143 208 S CA -0.615 57.559 58.200 -0.044 0.000 1.090 208 S CB -0.227 62.950 63.200 -0.039 0.000 1.019 208 S HN 0.722 nan 8.310 nan 0.000 0.482 209 c N 4.193 122.756 118.600 -0.061 0.000 2.366 209 c HA 0.942 5.512 4.570 0.000 0.000 0.345 209 c C 0.496 174.542 174.090 -0.074 0.000 1.209 209 c CA -0.670 55.622 56.329 -0.062 0.000 2.050 209 c CB -0.687 41.807 42.510 -0.026 0.000 2.359 209 c HN 1.056 nan 8.230 nan 0.000 0.527 210 c N 0.313 118.866 118.600 -0.080 0.000 3.231 210 c HA 0.656 5.226 4.570 0.000 0.000 0.343 210 c C -0.323 173.758 174.090 -0.015 0.000 1.349 210 c CA -0.696 55.599 56.329 -0.056 0.000 1.209 210 c CB 0.254 42.711 42.510 -0.089 0.000 1.475 210 c HN 0.764 nan 8.230 nan 0.000 0.460 211 S N 0.978 116.688 115.700 0.017 0.000 2.568 211 S HA 0.431 4.901 4.470 0.000 0.000 0.282 211 S C -0.291 174.403 174.600 0.157 0.000 1.338 211 S CA 0.162 58.428 58.200 0.111 0.000 1.045 211 S CB 0.294 63.502 63.200 0.014 0.000 0.873 211 S HN 0.856 nan 8.310 nan 0.000 0.516 212 E N 1.122 121.530 120.200 0.347 0.000 2.278 212 E HA 0.424 4.774 4.350 0.000 0.000 0.272 212 E C -1.560 175.382 176.600 0.571 0.000 0.890 212 E CA -0.687 55.918 56.400 0.341 0.000 0.770 212 E CB 1.024 30.793 29.700 0.115 0.000 1.212 212 E HN 0.428 nan 8.360 nan 0.000 0.415 213 M N 4.557 124.498 119.600 0.568 0.000 2.036 213 M HA 0.318 4.798 4.480 0.000 0.000 0.337 213 M C -1.597 174.991 176.300 0.481 0.000 1.012 213 M CA -0.515 55.141 55.300 0.592 0.000 0.962 213 M CB 0.957 33.925 32.600 0.614 0.000 1.423 213 M HN 0.265 nan 8.290 nan 0.000 0.405 214 D N 6.314 126.950 120.400 0.394 0.000 2.483 214 D HA 0.182 4.822 4.640 0.000 0.000 0.220 214 D C 1.290 177.802 176.300 0.354 0.000 1.173 214 D CA 0.177 54.380 54.000 0.337 0.000 0.964 214 D CB 0.383 41.342 40.800 0.265 0.000 1.046 214 D HN 0.700 nan 8.370 nan 0.000 0.517 215 I N 0.241 121.053 120.570 0.403 0.000 2.286 215 I HA -0.116 4.054 4.170 0.000 0.000 0.248 215 I C 0.931 177.390 176.117 0.570 0.000 1.115 215 I CA 0.959 62.526 61.300 0.445 0.000 1.392 215 I CB 0.284 38.535 38.000 0.419 0.000 1.065 215 I HN 0.342 nan 8.210 nan 0.000 0.418 216 W N 2.187 123.640 121.300 0.255 0.000 3.089 216 W HA 0.366 5.026 4.660 0.000 0.000 0.333 216 W C -1.427 175.252 176.519 0.267 0.000 1.053 216 W CA -0.520 57.006 57.345 0.302 0.000 1.257 216 W CB 1.422 31.145 29.460 0.438 0.000 1.281 216 W HN -0.083 nan 8.180 nan 0.000 0.427 217 E N 3.962 124.085 120.200 -0.128 0.000 2.216 217 E HA 0.698 5.049 4.350 0.000 0.000 0.260 217 E C -0.645 175.661 176.600 -0.490 0.000 0.880 217 E CA -0.368 55.950 56.400 -0.137 0.000 0.765 217 E CB 2.093 31.835 29.700 0.069 0.000 1.174 217 E HN 0.412 nan 8.360 nan 0.000 0.417 218 A N 3.297 125.832 122.820 -0.476 0.000 2.608 218 A HA 0.635 4.955 4.320 0.000 0.000 0.292 218 A C -1.374 176.074 177.584 -0.227 0.000 1.066 218 A CA -0.934 50.784 52.037 -0.532 0.000 0.676 218 A CB 1.411 19.787 19.000 -1.040 0.000 1.277 218 A HN 0.686 nan 8.150 nan 0.000 0.413 219 N N -1.254 117.354 118.700 -0.154 0.000 3.343 219 N HA 0.453 5.193 4.740 0.000 0.000 0.330 219 N C 0.658 176.167 175.510 -0.002 0.000 1.560 219 N CA 0.112 53.108 53.050 -0.091 0.000 0.752 219 N CB 0.314 38.682 38.487 -0.198 0.000 1.863 219 N HN 0.769 nan 8.380 nan 0.000 0.636 220 S N -1.284 114.360 115.700 -0.093 0.000 2.555 220 S HA 0.049 4.519 4.470 0.000 0.000 0.230 220 S C 1.039 175.481 174.600 -0.263 0.000 0.978 220 S CA 0.352 58.443 58.200 -0.182 0.000 0.934 220 S CB -0.519 62.568 63.200 -0.188 0.000 0.766 220 S HN 0.495 nan 8.310 nan 0.000 0.533 221 I N 0.389 120.867 120.570 -0.154 0.000 3.172 221 I HA 0.293 4.463 4.170 0.000 0.000 0.278 221 I C 0.504 176.605 176.117 -0.028 0.000 1.174 221 I CA 0.314 61.510 61.300 -0.173 0.000 1.445 221 I CB -0.852 37.029 38.000 -0.199 0.000 1.175 221 I HN 0.207 nan 8.210 nan 0.000 0.447 222 S N 0.508 116.215 115.700 0.011 0.000 2.588 222 S HA 0.592 5.062 4.470 0.000 0.000 0.275 222 S C -0.884 173.536 174.600 -0.300 0.000 1.130 222 S CA -0.674 57.460 58.200 -0.110 0.000 0.855 222 S CB 2.943 65.986 63.200 -0.262 0.000 1.116 222 S HN 0.315 nan 8.310 nan 0.000 0.472 223 E N -0.062 119.823 120.200 -0.525 0.000 2.366 223 E HA 0.848 5.198 4.350 0.000 0.000 0.278 223 E C -1.210 175.166 176.600 -0.372 0.000 0.923 223 E CA -1.120 54.842 56.400 -0.729 0.000 0.761 223 E CB 1.548 30.461 29.700 -1.310 0.000 1.231 223 E HN 0.721 nan 8.360 nan 0.000 0.443 224 A N 1.618 124.266 122.820 -0.286 0.000 2.572 224 A HA 0.726 5.046 4.320 0.000 0.000 0.295 224 A C -1.932 175.692 177.584 0.068 0.000 1.072 224 A CA -0.883 51.142 52.037 -0.021 0.000 0.691 224 A CB 1.581 20.604 19.000 0.039 0.000 1.291 224 A HN 0.679 nan 8.150 nan 0.000 0.404 225 L N 1.175 122.498 121.223 0.167 0.000 2.325 225 L HA 0.843 5.184 4.340 0.000 0.000 0.281 225 L C -0.847 176.112 176.870 0.148 0.000 1.004 225 L CA 0.358 55.311 54.840 0.188 0.000 0.823 225 L CB 1.834 43.985 42.059 0.154 0.000 1.236 225 L HN 0.620 nan 8.230 nan 0.000 0.415 226 T N 6.359 120.992 114.554 0.132 0.000 3.186 226 T HA 0.425 4.775 4.350 0.000 0.000 0.320 226 T C -2.940 171.743 174.700 -0.028 0.000 0.955 226 T CA -0.725 61.384 62.100 0.015 0.000 1.030 226 T CB 1.631 70.510 68.868 0.019 0.000 1.013 226 T HN 0.415 nan 8.240 nan 0.000 0.454 227 P HA 0.305 nan 4.420 nan 0.000 0.279 227 P C -0.978 176.116 177.300 -0.343 0.000 1.239 227 P CA -0.437 62.339 63.100 -0.541 0.000 0.789 227 P CB 0.764 31.893 31.700 -0.951 0.000 0.933 228 H N 3.010 121.994 119.070 -0.144 0.000 2.991 228 H HA 0.293 4.849 4.556 0.000 0.000 0.304 228 H C -2.244 173.290 175.328 0.343 0.000 1.040 228 H CA -1.739 54.410 56.048 0.168 0.000 1.410 228 H CB 2.039 31.895 29.762 0.157 0.000 1.529 228 H HN 0.346 nan 8.280 nan 0.000 0.509 229 P HA 0.222 nan 4.420 nan 0.000 0.279 229 P C -0.291 177.120 177.300 0.185 0.000 1.252 229 P CA -0.341 62.962 63.100 0.340 0.000 0.811 229 P CB 1.389 33.147 31.700 0.096 0.000 1.035 230 c N 0.247 118.920 118.600 0.122 0.000 2.898 230 c HA 0.383 4.953 4.570 0.000 0.000 0.304 230 c C 2.017 176.125 174.090 0.031 0.000 1.237 230 c CA -0.049 56.321 56.329 0.067 0.000 1.529 230 c CB 1.380 43.923 42.510 0.054 0.000 2.021 230 c HN 0.699 nan 8.230 nan 0.000 0.474 231 T N -1.866 112.700 114.554 0.020 0.000 2.995 231 T HA -0.014 4.336 4.350 0.000 0.000 0.269 231 T C 0.610 175.312 174.700 0.003 0.000 1.091 231 T CA 1.102 63.206 62.100 0.007 0.000 1.128 231 T CB -0.306 68.566 68.868 0.006 0.000 0.891 231 T HN 0.665 nan 8.240 nan 0.000 0.492 232 T N 1.886 116.443 114.554 0.005 0.000 2.758 232 T HA 0.481 4.831 4.350 0.000 0.000 0.285 232 T C 1.267 175.963 174.700 -0.007 0.000 0.981 232 T CA -0.617 61.482 62.100 -0.001 0.000 0.965 232 T CB 1.844 70.714 68.868 0.003 0.000 0.927 232 T HN -0.051 nan 8.240 nan 0.000 0.448 233 V N 3.085 122.987 119.914 -0.020 0.000 2.307 233 V HA 0.046 4.166 4.120 0.000 0.000 0.245 233 V C 1.816 177.887 176.094 -0.039 0.000 1.045 233 V CA 1.889 64.167 62.300 -0.037 0.000 1.024 233 V CB -0.822 30.966 31.823 -0.058 0.000 0.651 233 V HN 0.933 nan 8.190 nan 0.000 0.449 234 G N -1.533 107.246 108.800 -0.034 0.000 2.568 234 G HA2 0.330 4.290 3.960 0.000 0.000 0.293 234 G HA3 0.330 4.290 3.960 0.000 0.000 0.293 234 G C -0.476 174.409 174.900 -0.026 0.000 1.347 234 G CA -0.325 44.754 45.100 -0.035 0.000 1.039 234 G HN 0.155 nan 8.290 nan 0.000 0.523 235 Q N 0.157 119.942 119.800 -0.024 0.000 2.330 235 Q HA 0.124 4.464 4.340 0.000 0.000 0.279 235 Q C -0.639 175.368 176.000 0.012 0.000 1.024 235 Q CA 0.741 56.532 55.803 -0.020 0.000 0.900 235 Q CB 0.650 29.383 28.738 -0.008 0.000 1.221 235 Q HN 0.625 nan 8.270 nan 0.000 0.396 236 E N 4.143 124.343 120.200 -0.000 0.000 2.321 236 E HA 0.283 4.633 4.350 0.000 0.000 0.281 236 E C -1.120 175.480 176.600 0.000 0.000 0.910 236 E CA -0.541 55.869 56.400 0.017 0.000 0.770 236 E CB 1.422 31.132 29.700 0.017 0.000 1.225 236 E HN 0.742 nan 8.360 nan 0.000 0.417 237 I N 3.642 124.211 120.570 -0.002 0.000 2.836 237 I HA 0.144 4.314 4.170 0.000 0.000 0.285 237 I C -0.098 176.039 176.117 0.033 0.000 1.174 237 I CA -0.048 61.254 61.300 0.003 0.000 1.405 237 I CB 0.199 38.184 38.000 -0.026 0.000 1.385 237 I HN 0.735 nan 8.210 nan 0.000 0.594 238 c N 5.065 123.694 118.600 0.048 0.000 2.889 238 c HA 0.640 5.210 4.570 0.000 0.000 0.307 238 c C -0.900 173.203 174.090 0.021 0.000 1.251 238 c CA -0.886 55.462 56.329 0.031 0.000 1.593 238 c CB 1.640 44.152 42.510 0.004 0.000 2.104 238 c HN 0.670 nan 8.230 nan 0.000 0.476 239 E N 1.485 121.664 120.200 -0.034 0.000 2.092 239 E HA 0.497 4.848 4.350 0.000 0.000 0.271 239 E C 1.021 177.529 176.600 -0.153 0.000 0.919 239 E CA 0.877 57.188 56.400 -0.148 0.000 0.760 239 E CB 1.075 30.727 29.700 -0.080 0.000 1.106 239 E HN 1.453 nan 8.360 nan 0.000 0.408 240 G N 5.047 113.715 108.800 -0.220 0.000 2.634 240 G HA2 -0.394 3.566 3.960 0.000 0.000 0.309 240 G HA3 -0.394 3.566 3.960 0.000 0.000 0.309 240 G C 0.675 175.528 174.900 -0.079 0.000 1.265 240 G CA 0.532 45.547 45.100 -0.142 0.000 0.998 240 G HN 0.544 nan 8.290 nan 0.000 0.551 241 D N 1.265 121.630 120.400 -0.058 0.000 2.310 241 D HA 0.039 4.679 4.640 0.000 0.000 0.212 241 D C 2.463 178.746 176.300 -0.029 0.000 0.965 241 D CA 1.511 55.489 54.000 -0.038 0.000 0.879 241 D CB -0.908 39.875 40.800 -0.028 0.000 0.921 241 D HN 0.661 nan 8.370 nan 0.000 0.510 242 G N 0.055 108.837 108.800 -0.031 0.000 2.535 242 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 242 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 242 G C 1.769 176.660 174.900 -0.014 0.000 1.122 242 G CA 0.450 45.539 45.100 -0.017 0.000 0.769 242 G HN 0.309 nan 8.290 nan 0.000 0.549 243 c N -0.276 118.310 118.600 -0.025 0.000 2.435 243 c HA 0.364 4.934 4.570 0.000 0.000 0.279 243 c C 2.210 176.290 174.090 -0.016 0.000 1.321 243 c CA 0.325 56.643 56.329 -0.018 0.000 1.752 243 c CB -1.217 41.280 42.510 -0.022 0.000 1.959 243 c HN 0.892 nan 8.230 nan 0.000 0.500 244 G N -0.290 108.494 108.800 -0.027 0.000 2.601 244 G HA2 0.309 4.269 3.960 0.000 0.000 0.261 244 G HA3 0.309 4.269 3.960 0.000 0.000 0.261 244 G C 0.323 175.174 174.900 -0.082 0.000 1.289 244 G CA -0.157 44.910 45.100 -0.056 0.000 0.920 244 G HN 2.003 nan 8.290 nan 0.000 0.571 245 G N -3.673 105.041 108.800 -0.143 0.000 2.760 245 G HA2 0.162 4.122 3.960 0.000 0.000 0.246 245 G HA3 0.162 4.122 3.960 0.000 0.000 0.246 245 G C 0.967 175.717 174.900 -0.250 0.000 1.359 245 G CA 0.833 45.835 45.100 -0.164 0.000 0.861 245 G HN 2.007 nan 8.290 nan 0.000 0.541 246 T N -0.016 114.318 114.554 -0.366 0.000 2.803 246 T HA -0.125 4.225 4.350 0.000 0.000 0.269 246 T C 1.751 175.972 174.700 -0.800 0.000 1.052 246 T CA 2.715 64.417 62.100 -0.663 0.000 1.136 246 T CB -0.242 68.028 68.868 -0.996 0.000 0.864 246 T HN 0.446 nan 8.240 nan 0.000 0.467 247 Y N 1.007 121.099 120.300 -0.346 0.000 2.493 247 Y HA 0.404 4.954 4.550 0.000 0.000 0.275 247 Y C 0.965 176.764 175.900 -0.169 0.000 1.183 247 Y CA -0.533 57.381 58.100 -0.311 0.000 1.258 247 Y CB 0.285 38.582 38.460 -0.272 0.000 1.108 247 Y HN 0.015 nan 8.280 nan 0.000 0.521 248 S N -0.383 115.279 115.700 -0.063 0.000 2.607 248 S HA 0.155 4.625 4.470 0.000 0.000 0.303 248 S C 0.190 174.754 174.600 -0.059 0.000 1.086 248 S CA -0.790 57.382 58.200 -0.046 0.000 0.995 248 S CB 1.514 64.684 63.200 -0.050 0.000 1.084 248 S HN 0.142 nan 8.310 nan 0.000 0.507 249 D N 1.445 121.824 120.400 -0.034 0.000 2.144 249 D HA -0.057 4.583 4.640 0.000 0.000 0.200 249 D C 0.501 176.776 176.300 -0.042 0.000 0.978 249 D CA 1.284 55.268 54.000 -0.026 0.000 0.833 249 D CB -0.110 40.685 40.800 -0.008 0.000 0.961 249 D HN 0.392 nan 8.370 nan 0.000 0.470 250 N N 0.284 118.957 118.700 -0.046 0.000 2.485 250 N HA 0.086 4.826 4.740 0.000 0.000 0.243 250 N C 0.724 176.152 175.510 -0.137 0.000 0.987 250 N CA -0.292 52.726 53.050 -0.053 0.000 0.940 250 N CB 0.803 39.296 38.487 0.010 0.000 1.122 250 N HN -0.230 nan 8.380 nan 0.000 0.509 251 R N 2.538 122.858 120.500 -0.301 0.000 2.198 251 R HA -0.225 4.116 4.340 0.000 0.000 0.258 251 R C 0.117 176.101 176.300 -0.527 0.000 1.173 251 R CA 2.120 57.864 56.100 -0.593 0.000 0.991 251 R CB -0.062 29.523 30.300 -1.192 0.000 0.879 251 R HN 0.671 nan 8.270 nan 0.000 0.460 252 Y N -2.693 117.607 120.300 0.000 0.000 2.588 252 Y HA 0.354 4.904 4.550 0.000 0.000 0.247 252 Y C 1.733 177.636 175.900 0.005 0.000 1.157 252 Y CA -0.038 58.066 58.100 0.007 0.000 1.215 252 Y CB 0.385 38.853 38.460 0.013 0.000 1.245 252 Y HN 0.083 nan 8.280 nan 0.000 0.534 253 G N 0.338 109.203 108.800 0.108 0.000 2.498 253 G HA2 0.016 3.976 3.960 0.000 0.000 0.219 253 G HA3 0.016 3.976 3.960 0.000 0.000 0.219 253 G C 1.131 176.067 174.900 0.060 0.000 1.119 253 G CA 0.915 46.060 45.100 0.074 0.000 0.766 253 G HN 0.479 nan 8.290 nan 0.000 0.552 254 G N -0.749 108.086 108.800 0.058 0.000 2.940 254 G HA2 0.380 4.340 3.960 0.000 0.000 0.164 254 G HA3 0.380 4.340 3.960 0.000 0.000 0.164 254 G C 1.153 176.080 174.900 0.045 0.000 1.326 254 G CA 0.839 45.962 45.100 0.038 0.000 1.020 254 G HN 0.270 nan 8.290 nan 0.000 0.586 255 T N -3.543 111.032 114.554 0.034 0.000 3.044 255 T HA 0.204 4.554 4.350 0.000 0.000 0.250 255 T C 0.657 175.382 174.700 0.043 0.000 1.081 255 T CA -0.058 62.062 62.100 0.033 0.000 1.040 255 T CB -0.406 68.474 68.868 0.021 0.000 0.962 255 T HN 0.290 nan 8.240 nan 0.000 0.506 256 c N 2.158 120.790 118.600 0.053 0.000 2.470 256 c HA 0.678 5.248 4.570 0.000 0.000 0.341 256 c C -0.069 174.091 174.090 0.117 0.000 1.190 256 c CA -0.951 55.423 56.329 0.075 0.000 1.904 256 c CB 1.327 43.867 42.510 0.051 0.000 2.354 256 c HN 0.561 nan 8.230 nan 0.000 0.509 257 D N 2.001 122.500 120.400 0.166 0.000 2.411 257 D HA 0.258 4.898 4.640 0.000 0.000 0.225 257 D C -1.435 175.054 176.300 0.314 0.000 1.156 257 D CA -1.810 52.330 54.000 0.233 0.000 0.874 257 D CB 0.925 41.868 40.800 0.237 0.000 1.034 257 D HN 0.262 nan 8.370 nan 0.000 0.502 258 P HA 0.056 nan 4.420 nan 0.000 0.249 258 P C 0.038 177.471 177.300 0.221 0.000 1.229 258 P CA 0.275 63.453 63.100 0.129 0.000 0.788 258 P CB 0.857 32.525 31.700 -0.053 0.000 1.072 259 D N -0.117 120.446 120.400 0.271 0.000 2.414 259 D HA 0.208 4.848 4.640 0.000 0.000 0.237 259 D C 1.290 177.577 176.300 -0.022 0.000 0.975 259 D CA 1.486 55.583 54.000 0.162 0.000 0.917 259 D CB -0.344 40.571 40.800 0.192 0.000 1.061 259 D HN 0.135 nan 8.370 nan 0.000 0.480 260 G N -0.142 108.583 108.800 -0.126 0.000 2.756 260 G HA2 -0.224 3.736 3.960 0.000 0.000 0.678 260 G HA3 -0.224 3.736 3.960 0.000 0.000 0.678 260 G C -0.157 174.525 174.900 -0.363 0.000 1.349 260 G CA -0.399 44.430 45.100 -0.453 0.000 0.847 260 G HN 0.470 nan 8.290 nan 0.000 0.548 261 c N 2.747 120.943 118.600 -0.674 0.000 2.116 261 c HA 0.560 5.130 4.570 0.000 0.000 0.367 261 c C 0.633 174.570 174.090 -0.255 0.000 1.039 261 c CA -0.484 55.388 56.329 -0.762 0.000 1.465 261 c CB -2.075 39.529 42.510 -1.510 0.000 1.783 261 c HN 0.795 nan 8.230 nan 0.000 0.470 262 D N 3.245 123.598 120.400 -0.078 0.000 2.304 262 D HA 0.092 4.732 4.640 0.000 0.000 0.247 262 D C -0.509 175.929 176.300 0.230 0.000 1.089 262 D CA -0.250 53.797 54.000 0.077 0.000 0.910 262 D CB 0.986 41.846 40.800 0.101 0.000 1.199 262 D HN 0.701 nan 8.370 nan 0.000 0.426 263 W N 2.977 124.291 121.300 0.023 0.000 2.424 263 W HA 0.269 4.930 4.660 0.000 0.000 0.318 263 W C -1.406 175.125 176.519 0.018 0.000 1.016 263 W CA -0.831 56.494 57.345 -0.032 0.000 1.268 263 W CB 0.908 30.230 29.460 -0.230 0.000 1.297 263 W HN 0.391 nan 8.180 nan 0.000 0.428 264 N N 7.635 126.444 118.700 0.182 0.000 2.531 264 N HA 0.318 5.058 4.740 0.000 0.000 0.268 264 N C -2.141 173.471 175.510 0.169 0.000 1.023 264 N CA -2.032 51.127 53.050 0.181 0.000 0.896 264 N CB 2.461 41.014 38.487 0.110 0.000 1.233 264 N HN 0.008 nan 8.380 nan 0.000 0.512 265 P HA -0.104 nan 4.420 nan 0.000 0.219 265 P C 0.828 178.241 177.300 0.189 0.000 1.146 265 P CA 0.941 64.178 63.100 0.229 0.000 0.808 265 P CB 0.070 31.919 31.700 0.248 0.000 0.779 266 Y N 0.489 120.853 120.300 0.107 0.000 2.184 266 Y HA -0.099 4.452 4.550 0.000 0.000 0.290 266 Y C 2.604 178.534 175.900 0.050 0.000 1.129 266 Y CA 1.389 59.545 58.100 0.093 0.000 1.144 266 Y CB -0.457 38.050 38.460 0.078 0.000 0.995 266 Y HN -0.291 nan 8.280 nan 0.000 0.513 267 R N 0.154 120.845 120.500 0.318 0.000 2.105 267 R HA -0.155 4.185 4.340 0.000 0.000 0.239 267 R C 1.795 178.168 176.300 0.122 0.000 1.135 267 R CA 1.821 58.032 56.100 0.185 0.000 0.967 267 R CB -0.441 29.930 30.300 0.119 0.000 0.861 267 R HN 0.446 nan 8.270 nan 0.000 0.442 268 L N -1.092 120.183 121.223 0.087 0.000 2.599 268 L HA 0.154 4.494 4.340 0.000 0.000 0.230 268 L C 1.304 178.187 176.870 0.023 0.000 1.141 268 L CA 0.661 55.534 54.840 0.055 0.000 0.877 268 L CB 0.490 42.464 42.059 -0.142 0.000 1.009 268 L HN 0.635 nan 8.230 nan 0.000 0.447 269 G N -0.529 108.254 108.800 -0.028 0.000 2.296 269 G HA2 -0.242 3.718 3.960 0.000 0.000 0.188 269 G HA3 -0.242 3.718 3.960 0.000 0.000 0.188 269 G C 0.219 175.058 174.900 -0.102 0.000 1.000 269 G CA -0.388 44.664 45.100 -0.079 0.000 0.672 269 G HN 0.242 nan 8.290 nan 0.000 0.483 270 N N 2.123 120.795 118.700 -0.047 0.000 2.719 270 N HA 0.316 5.056 4.740 0.000 0.000 0.243 270 N C 1.600 177.121 175.510 0.018 0.000 1.104 270 N CA 0.745 53.798 53.050 0.004 0.000 0.981 270 N CB 0.681 39.200 38.487 0.053 0.000 1.290 270 N HN 0.404 nan 8.380 nan 0.000 0.513 271 T N -1.665 112.820 114.554 -0.114 0.000 3.148 271 T HA -0.027 4.323 4.350 0.000 0.000 0.253 271 T C 1.129 175.949 174.700 0.200 0.000 1.134 271 T CA 0.464 62.481 62.100 -0.138 0.000 1.051 271 T CB -0.184 68.437 68.868 -0.412 0.000 0.959 271 T HN 0.293 nan 8.240 nan 0.000 0.525 272 S N -0.726 115.078 115.700 0.174 0.000 2.578 272 S HA 0.311 4.782 4.470 0.000 0.000 0.231 272 S C 1.000 175.798 174.600 0.331 0.000 0.994 272 S CA -0.771 57.513 58.200 0.140 0.000 0.956 272 S CB -0.578 62.601 63.200 -0.035 0.000 0.870 272 S HN 0.346 nan 8.310 nan 0.000 0.494 273 F N 2.046 122.135 119.950 0.232 0.000 2.234 273 F HA 0.370 4.897 4.527 0.000 0.000 0.296 273 F C 0.282 176.208 175.800 0.210 0.000 1.089 273 F CA -0.218 57.870 58.000 0.145 0.000 1.343 273 F CB 0.123 39.178 39.000 0.092 0.000 1.040 273 F HN 0.338 nan 8.300 nan 0.000 0.498 274 Y N 0.403 120.732 120.300 0.047 0.000 2.332 274 Y HA 0.558 5.108 4.550 0.000 0.000 0.325 274 Y C -0.377 175.168 175.900 -0.592 0.000 1.054 274 Y CA -0.278 57.642 58.100 -0.300 0.000 1.119 274 Y CB 1.082 39.429 38.460 -0.187 0.000 1.168 274 Y HN 0.180 nan 8.280 nan 0.000 0.439 275 G N 4.768 112.753 108.800 -1.359 0.000 2.322 275 G HA2 0.330 4.290 3.960 0.000 0.000 0.295 275 G HA3 0.330 4.290 3.960 0.000 0.000 0.295 275 G C -3.586 170.561 174.900 -1.256 0.000 1.369 275 G CA -1.273 42.666 45.100 -1.935 0.000 0.821 275 G HN 0.244 nan 8.290 nan 0.000 0.536 276 P HA 0.523 nan 4.420 nan 0.000 0.282 276 P C 0.601 177.912 177.300 0.017 0.000 1.274 276 P CA 1.340 64.271 63.100 -0.282 0.000 0.770 276 P CB 1.074 32.662 31.700 -0.187 0.000 0.867 277 G N 2.720 111.532 108.800 0.020 0.000 2.566 277 G HA2 -0.126 3.834 3.960 0.000 0.000 0.599 277 G HA3 -0.126 3.834 3.960 0.000 0.000 0.599 277 G C 0.766 175.739 174.900 0.122 0.000 1.292 277 G CA 0.005 45.152 45.100 0.078 0.000 0.922 277 G HN 0.463 nan 8.290 nan 0.000 0.514 278 S N -1.178 114.558 115.700 0.060 0.000 2.607 278 S HA 0.137 4.607 4.470 0.000 0.000 0.224 278 S C 2.211 176.809 174.600 -0.003 0.000 0.969 278 S CA 1.560 59.777 58.200 0.029 0.000 0.927 278 S CB -0.108 63.098 63.200 0.010 0.000 0.772 278 S HN 2.162 nan 8.310 nan 0.000 0.533 279 S N -0.031 115.644 115.700 -0.040 0.000 2.603 279 S HA 0.300 4.770 4.470 0.000 0.000 0.220 279 S C 0.013 174.369 174.600 -0.407 0.000 0.967 279 S CA -0.594 57.467 58.200 -0.233 0.000 0.920 279 S CB -0.652 62.337 63.200 -0.351 0.000 0.773 279 S HN 0.437 nan 8.310 nan 0.000 0.529 280 F N 0.990 120.889 119.950 -0.085 0.000 2.507 280 F HA 0.457 4.984 4.527 0.000 0.000 0.327 280 F C 1.804 177.492 175.800 -0.186 0.000 1.068 280 F CA -0.947 56.980 58.000 -0.121 0.000 0.965 280 F CB 1.145 40.045 39.000 -0.167 0.000 1.192 280 F HN -0.151 nan 8.300 nan 0.000 0.476 281 T N 1.218 115.736 114.554 -0.061 0.000 2.684 281 T HA -0.057 4.293 4.350 0.000 0.000 0.267 281 T C 0.653 175.049 174.700 -0.508 0.000 1.036 281 T CA 1.138 63.054 62.100 -0.306 0.000 1.148 281 T CB -0.175 68.481 68.868 -0.353 0.000 0.863 281 T HN 0.202 nan 8.240 nan 0.000 0.436 282 L N 2.120 122.991 121.223 -0.587 0.000 2.287 282 L HA 0.401 4.741 4.340 0.000 0.000 0.287 282 L C -0.523 176.146 176.870 -0.335 0.000 1.022 282 L CA -0.882 53.668 54.840 -0.483 0.000 0.814 282 L CB 1.310 42.997 42.059 -0.621 0.000 1.217 282 L HN 0.024 nan 8.230 nan 0.000 0.420 283 D N 1.978 122.251 120.400 -0.212 0.000 2.380 283 D HA 0.056 4.696 4.640 0.000 0.000 0.230 283 D C 1.183 177.337 176.300 -0.242 0.000 1.154 283 D CA -0.304 53.591 54.000 -0.176 0.000 0.859 283 D CB 1.467 42.224 40.800 -0.073 0.000 1.045 283 D HN 0.614 nan 8.370 nan 0.000 0.495 284 T N -0.390 113.928 114.554 -0.393 0.000 3.160 284 T HA -0.115 4.235 4.350 0.000 0.000 0.257 284 T C 1.598 176.170 174.700 -0.213 0.000 1.147 284 T CA 0.919 62.791 62.100 -0.380 0.000 1.064 284 T CB -0.446 68.041 68.868 -0.635 0.000 0.949 284 T HN 0.385 nan 8.240 nan 0.000 0.526 285 T N -1.151 113.307 114.554 -0.160 0.000 3.072 285 T HA 0.175 4.525 4.350 0.000 0.000 0.266 285 T C 0.565 175.225 174.700 -0.066 0.000 1.127 285 T CA 0.127 62.169 62.100 -0.096 0.000 1.107 285 T CB -0.247 68.579 68.868 -0.070 0.000 0.910 285 T HN 0.444 nan 8.240 nan 0.000 0.513 286 K N 0.712 121.071 120.400 -0.067 0.000 2.328 286 K HA 0.488 4.808 4.320 0.000 0.000 0.246 286 K C -0.610 175.972 176.600 -0.031 0.000 0.955 286 K CA -1.009 55.255 56.287 -0.038 0.000 0.817 286 K CB 2.158 34.642 32.500 -0.026 0.000 1.208 286 K HN 0.023 nan 8.250 nan 0.000 0.432 287 K N 2.314 122.705 120.400 -0.014 0.000 2.469 287 K HA 0.104 4.424 4.320 0.000 0.000 0.274 287 K C -0.653 175.944 176.600 -0.005 0.000 0.983 287 K CA 0.012 56.294 56.287 -0.007 0.000 0.974 287 K CB 0.230 32.730 32.500 0.000 0.000 0.913 287 K HN 0.546 nan 8.250 nan 0.000 0.493 288 L N -0.503 120.711 121.223 -0.015 0.000 2.376 288 L HA 0.583 4.924 4.340 0.000 0.000 0.258 288 L C -0.959 175.850 176.870 -0.101 0.000 1.013 288 L CA -0.935 53.898 54.840 -0.011 0.000 0.822 288 L CB 2.296 44.378 42.059 0.039 0.000 1.388 288 L HN 0.400 nan 8.230 nan 0.000 0.413 289 T N 1.327 115.833 114.554 -0.080 0.000 2.824 289 T HA 0.672 5.022 4.350 0.000 0.000 0.280 289 T C -0.495 174.036 174.700 -0.282 0.000 0.995 289 T CA -0.441 61.534 62.100 -0.208 0.000 1.009 289 T CB 1.786 70.596 68.868 -0.098 0.000 0.955 289 T HN 0.459 nan 8.240 nan 0.000 0.452 290 V N 3.748 123.280 119.914 -0.636 0.000 2.483 290 V HA 0.509 4.629 4.120 0.000 0.000 0.297 290 V C -0.444 175.285 176.094 -0.608 0.000 1.027 290 V CA -0.771 61.106 62.300 -0.704 0.000 0.855 290 V CB 1.717 32.901 31.823 -1.065 0.000 0.995 290 V HN 0.713 nan 8.190 nan 0.000 0.424 291 V N 3.621 123.154 119.914 -0.636 0.000 2.540 291 V HA 0.663 4.783 4.120 0.000 0.000 0.302 291 V C -0.022 175.816 176.094 -0.427 0.000 1.035 291 V CA -0.298 61.654 62.300 -0.581 0.000 0.873 291 V CB 2.215 33.362 31.823 -1.126 0.000 0.992 291 V HN 0.920 nan 8.190 nan 0.000 0.428 292 T N 4.818 119.294 114.554 -0.130 0.000 2.881 292 T HA 0.505 4.855 4.350 0.000 0.000 0.291 292 T C -0.737 173.897 174.700 -0.110 0.000 0.990 292 T CA -0.579 61.449 62.100 -0.121 0.000 0.976 292 T CB 1.390 70.292 68.868 0.058 0.000 0.970 292 T HN 0.682 nan 8.240 nan 0.000 0.438 293 Q N 1.954 121.584 119.800 -0.282 0.000 2.331 293 Q HA 0.479 4.819 4.340 0.000 0.000 0.267 293 Q C -1.188 174.609 176.000 -0.340 0.000 1.006 293 Q CA -0.644 55.071 55.803 -0.147 0.000 0.818 293 Q CB 1.833 30.544 28.738 -0.044 0.000 1.276 293 Q HN 0.589 nan 8.270 nan 0.000 0.450 294 F N 2.392 122.383 119.950 0.068 0.000 2.318 294 F HA 0.143 4.670 4.527 0.000 0.000 0.356 294 F C 0.752 176.591 175.800 0.065 0.000 1.109 294 F CA -0.847 57.200 58.000 0.078 0.000 1.234 294 F CB 0.490 39.542 39.000 0.087 0.000 1.545 294 F HN 0.462 nan 8.300 nan 0.000 0.534 295 E N -0.947 119.328 120.200 0.125 0.000 2.408 295 E HA 0.053 4.403 4.350 0.000 0.000 0.259 295 E C 0.948 177.622 176.600 0.124 0.000 1.110 295 E CA 0.239 56.702 56.400 0.104 0.000 0.929 295 E CB 0.829 30.566 29.700 0.061 0.000 0.971 295 E HN 0.530 nan 8.360 nan 0.000 0.438 296 T N -1.107 113.505 114.554 0.096 0.000 3.051 296 T HA -0.166 4.184 4.350 0.000 0.000 0.269 296 T C 1.797 176.550 174.700 0.088 0.000 1.127 296 T CA 0.899 63.053 62.100 0.090 0.000 1.107 296 T CB -0.459 68.448 68.868 0.066 0.000 0.898 296 T HN 0.525 nan 8.240 nan 0.000 0.517 297 S N 0.970 116.722 115.700 0.087 0.000 2.469 297 S HA 0.250 4.720 4.470 0.000 0.000 0.238 297 S C 2.093 176.760 174.600 0.113 0.000 0.998 297 S CA 0.838 59.091 58.200 0.088 0.000 0.957 297 S CB -0.943 62.306 63.200 0.082 0.000 0.764 297 S HN 1.298 nan 8.310 nan 0.000 0.514 298 G N 0.349 109.234 108.800 0.142 0.000 2.195 298 G HA2 -0.028 3.932 3.960 0.000 0.000 0.224 298 G HA3 -0.028 3.932 3.960 0.000 0.000 0.224 298 G C 0.252 175.276 174.900 0.208 0.000 0.990 298 G CA -0.025 45.190 45.100 0.193 0.000 0.639 298 G HN 1.245 nan 8.290 nan 0.000 0.514 299 A N -0.156 122.752 122.820 0.147 0.000 2.313 299 A HA 0.790 5.110 4.320 0.000 0.000 0.261 299 A C 0.195 177.803 177.584 0.039 0.000 1.090 299 A CA 0.120 52.221 52.037 0.107 0.000 0.807 299 A CB 0.422 19.473 19.000 0.084 0.000 1.055 299 A HN 0.844 nan 8.150 nan 0.000 0.492 300 I N 1.549 122.087 120.570 -0.053 0.000 2.436 300 I HA 0.290 4.460 4.170 0.000 0.000 0.289 300 I C -0.490 175.473 176.117 -0.258 0.000 1.010 300 I CA -0.562 60.599 61.300 -0.232 0.000 1.098 300 I CB 1.819 39.656 38.000 -0.272 0.000 1.266 300 I HN 0.594 nan 8.210 nan 0.000 0.434 301 N N 4.642 123.178 118.700 -0.273 0.000 2.404 301 N HA 0.646 5.386 4.740 0.000 0.000 0.297 301 N C -0.943 174.413 175.510 -0.256 0.000 1.163 301 N CA -0.809 52.106 53.050 -0.226 0.000 0.864 301 N CB 2.543 40.963 38.487 -0.112 0.000 1.247 301 N HN 0.439 nan 8.380 nan 0.000 0.510 302 R N 0.967 121.330 120.500 -0.229 0.000 2.584 302 R HA 0.374 4.714 4.340 0.000 0.000 0.276 302 R C -1.898 174.310 176.300 -0.152 0.000 1.046 302 R CA -0.647 55.279 56.100 -0.290 0.000 0.906 302 R CB 0.385 30.462 30.300 -0.372 0.000 1.215 302 R HN 0.623 nan 8.270 nan 0.000 0.449 303 Y N 0.735 120.852 120.300 -0.304 0.000 2.644 303 Y HA 0.768 5.318 4.550 0.000 0.000 0.338 303 Y C -1.684 174.030 175.900 -0.310 0.000 1.119 303 Y CA -1.324 56.677 58.100 -0.166 0.000 1.060 303 Y CB 1.312 39.760 38.460 -0.020 0.000 1.294 303 Y HN 0.453 nan 8.280 nan 0.000 0.472 304 Y N 0.063 120.592 120.300 0.383 0.000 2.545 304 Y HA 0.744 5.294 4.550 0.000 0.000 0.348 304 Y C -0.979 175.137 175.900 0.359 0.000 1.002 304 Y CA -1.494 56.770 58.100 0.273 0.000 1.039 304 Y CB 2.426 41.100 38.460 0.358 0.000 1.271 304 Y HN 0.561 nan 8.280 nan 0.000 0.467 305 V N 1.984 122.120 119.914 0.369 0.000 2.638 305 V HA 0.543 4.663 4.120 0.000 0.000 0.306 305 V C -1.023 175.209 176.094 0.229 0.000 1.052 305 V CA -0.863 61.601 62.300 0.272 0.000 0.885 305 V CB 1.827 33.754 31.823 0.172 0.000 0.999 305 V HN 0.783 nan 8.190 nan 0.000 0.424 306 Q N 2.875 122.826 119.800 0.253 0.000 2.268 306 Q HA 0.421 4.762 4.340 0.000 0.000 0.266 306 Q C -0.202 175.886 176.000 0.146 0.000 1.006 306 Q CA -0.520 55.391 55.803 0.179 0.000 0.824 306 Q CB 1.460 30.306 28.738 0.180 0.000 1.306 306 Q HN 0.870 nan 8.270 nan 0.000 0.424 307 N N 2.727 121.478 118.700 0.085 0.000 2.727 307 N HA -0.289 4.451 4.740 0.000 0.000 0.249 307 N C 0.457 175.995 175.510 0.047 0.000 1.048 307 N CA 0.559 53.646 53.050 0.060 0.000 0.714 307 N CB -0.972 37.554 38.487 0.065 0.000 0.959 307 N HN 1.061 nan 8.380 nan 0.000 0.544 308 G N -2.276 106.547 108.800 0.039 0.000 2.189 308 G HA2 -0.335 3.625 3.960 0.000 0.000 0.267 308 G HA3 -0.335 3.625 3.960 0.000 0.000 0.267 308 G C 0.121 175.006 174.900 -0.026 0.000 0.975 308 G CA 0.426 45.533 45.100 0.012 0.000 0.644 308 G HN 0.438 nan 8.290 nan 0.000 0.537 309 V N 1.221 121.111 119.914 -0.040 0.000 2.427 309 V HA 0.640 4.760 4.120 0.000 0.000 0.286 309 V C 0.571 176.439 176.094 -0.376 0.000 1.034 309 V CA -0.149 62.021 62.300 -0.216 0.000 0.893 309 V CB 1.710 33.409 31.823 -0.206 0.000 0.982 309 V HN 0.248 nan 8.190 nan 0.000 0.452 310 T N 5.598 119.877 114.554 -0.459 0.000 2.829 310 T HA 0.694 5.044 4.350 0.000 0.000 0.282 310 T C -0.785 173.585 174.700 -0.549 0.000 0.990 310 T CA 0.043 61.959 62.100 -0.308 0.000 1.028 310 T CB 0.482 69.238 68.868 -0.187 0.000 0.951 310 T HN 0.358 nan 8.240 nan 0.000 0.460 311 F N 1.683 121.796 119.950 0.273 0.000 2.536 311 F HA 0.433 4.960 4.527 0.000 0.000 0.322 311 F C 0.359 176.390 175.800 0.384 0.000 1.144 311 F CA -1.274 56.920 58.000 0.323 0.000 0.924 311 F CB 1.696 40.970 39.000 0.456 0.000 1.181 311 F HN 0.343 nan 8.300 nan 0.000 0.438 312 Q N 1.572 121.590 119.800 0.364 0.000 2.474 312 Q HA 0.088 4.428 4.340 0.000 0.000 0.256 312 Q C -0.084 176.101 176.000 0.309 0.000 1.048 312 Q CA -0.050 55.919 55.803 0.276 0.000 0.922 312 Q CB 0.568 29.373 28.738 0.113 0.000 1.288 312 Q HN 0.573 nan 8.270 nan 0.000 0.484 313 Q N 3.069 122.983 119.800 0.190 0.000 2.368 313 Q HA 0.011 4.351 4.340 0.000 0.000 0.331 313 Q C -2.236 173.724 176.000 -0.065 0.000 1.086 313 Q CA -0.286 55.544 55.803 0.046 0.000 1.031 313 Q CB 0.296 28.865 28.738 -0.282 0.000 1.125 313 Q HN 0.350 nan 8.270 nan 0.000 0.389 314 P HA 0.004 nan 4.420 nan 0.000 0.269 314 P C -0.866 176.497 177.300 0.104 0.000 1.209 314 P CA -0.141 62.874 63.100 -0.141 0.000 0.776 314 P CB 0.576 32.065 31.700 -0.352 0.000 0.876 315 N N 0.638 119.400 118.700 0.103 0.000 2.441 315 N HA 0.328 5.068 4.740 0.000 0.000 0.251 315 N C -0.158 175.472 175.510 0.200 0.000 1.242 315 N CA 0.368 53.521 53.050 0.173 0.000 0.898 315 N CB 0.143 38.686 38.487 0.093 0.000 1.100 315 N HN 0.393 nan 8.380 nan 0.000 0.443 316 A N 1.173 124.154 122.820 0.268 0.000 2.498 316 A HA 0.581 4.901 4.320 0.000 0.000 0.298 316 A C -0.884 176.802 177.584 0.170 0.000 1.075 316 A CA -0.710 51.426 52.037 0.164 0.000 0.714 316 A CB 1.467 20.481 19.000 0.024 0.000 1.299 316 A HN 0.631 nan 8.150 nan 0.000 0.407 317 E N 0.272 120.532 120.200 0.100 0.000 2.199 317 E HA 0.551 4.901 4.350 0.000 0.000 0.265 317 E C -1.878 174.765 176.600 0.072 0.000 0.882 317 E CA -0.617 55.833 56.400 0.083 0.000 0.759 317 E CB 2.412 32.129 29.700 0.027 0.000 1.148 317 E HN 0.377 nan 8.360 nan 0.000 0.412 318 L N 2.867 124.150 121.223 0.101 0.000 2.541 318 L HA 0.487 4.827 4.340 0.000 0.000 0.266 318 L C 0.304 177.158 176.870 -0.026 0.000 0.966 318 L CA 0.468 55.289 54.840 -0.032 0.000 0.871 318 L CB 1.226 43.176 42.059 -0.181 0.000 1.232 318 L HN 0.736 nan 8.230 nan 0.000 0.408 319 G N 3.509 112.281 108.800 -0.047 0.000 2.611 319 G HA2 -0.384 3.576 3.960 0.000 0.000 0.301 319 G HA3 -0.384 3.576 3.960 0.000 0.000 0.301 319 G C 0.718 175.622 174.900 0.006 0.000 1.233 319 G CA 0.735 45.816 45.100 -0.032 0.000 0.993 319 G HN 1.512 nan 8.290 nan 0.000 0.553 320 S N -0.706 115.005 115.700 0.019 0.000 2.593 320 S HA 0.337 4.807 4.470 0.000 0.000 0.217 320 S C 0.601 175.236 174.600 0.057 0.000 0.966 320 S CA 0.912 59.129 58.200 0.028 0.000 0.914 320 S CB 0.070 63.283 63.200 0.022 0.000 0.776 320 S HN 1.116 nan 8.310 nan 0.000 0.523 321 Y N 2.249 122.538 120.300 -0.019 0.000 2.299 321 Y HA 0.588 5.138 4.550 0.000 0.000 0.326 321 Y C -0.118 175.805 175.900 0.038 0.000 1.164 321 Y CA -0.497 57.617 58.100 0.023 0.000 1.234 321 Y CB 1.206 39.685 38.460 0.032 0.000 1.219 321 Y HN 0.146 nan 8.280 nan 0.000 0.497 322 S N 3.920 119.075 115.700 -0.909 0.000 2.572 322 S HA 0.847 5.317 4.470 0.000 0.000 0.274 322 S C -0.587 173.516 174.600 -0.828 0.000 1.150 322 S CA 0.283 58.099 58.200 -0.641 0.000 0.944 322 S CB 0.888 63.934 63.200 -0.256 0.000 1.071 322 S HN 1.555 nan 8.310 nan 0.000 0.479 323 G N 3.312 111.890 108.800 -0.371 0.000 2.352 323 G HA2 0.147 4.107 3.960 0.000 0.000 0.283 323 G HA3 0.147 4.107 3.960 0.000 0.000 0.283 323 G C -0.822 174.273 174.900 0.324 0.000 1.308 323 G CA 0.067 45.130 45.100 -0.061 0.000 0.892 323 G HN 1.084 nan 8.290 nan 0.000 0.504 324 N N -0.884 117.954 118.700 0.230 0.000 2.143 324 N HA 0.194 4.934 4.740 0.000 0.000 0.229 324 N C -0.002 175.323 175.510 -0.307 0.000 1.294 324 N CA 0.340 53.416 53.050 0.043 0.000 0.883 324 N CB 1.159 39.631 38.487 -0.024 0.000 1.148 324 N HN 0.689 nan 8.380 nan 0.000 0.511 325 E N 1.094 121.272 120.200 -0.037 0.000 2.197 325 E HA 0.194 4.544 4.350 0.000 0.000 0.281 325 E C -0.975 175.593 176.600 -0.054 0.000 0.995 325 E CA -0.764 55.573 56.400 -0.105 0.000 0.808 325 E CB 1.068 30.789 29.700 0.036 0.000 1.093 325 E HN 0.263 nan 8.360 nan 0.000 0.394 326 L N 6.052 127.143 121.223 -0.219 0.000 2.385 326 L HA 0.203 4.543 4.340 0.000 0.000 0.285 326 L C -0.921 176.002 176.870 0.088 0.000 1.125 326 L CA -0.191 54.616 54.840 -0.055 0.000 0.890 326 L CB -0.442 41.538 42.059 -0.132 0.000 1.251 326 L HN 0.580 nan 8.230 nan 0.000 0.445 327 N N 0.989 119.804 118.700 0.192 0.000 3.038 327 N HA 0.294 5.034 4.740 0.000 0.000 0.307 327 N C 0.194 175.828 175.510 0.207 0.000 1.441 327 N CA -0.808 52.361 53.050 0.198 0.000 0.772 327 N CB 0.405 39.017 38.487 0.209 0.000 1.651 327 N HN 0.130 nan 8.380 nan 0.000 0.593 328 D N -0.382 120.132 120.400 0.189 0.000 2.116 328 D HA -0.141 4.499 4.640 0.000 0.000 0.193 328 D C 0.638 177.015 176.300 0.129 0.000 0.998 328 D CA 1.444 55.545 54.000 0.169 0.000 0.836 328 D CB -0.251 40.634 40.800 0.140 0.000 0.951 328 D HN 0.538 nan 8.370 nan 0.000 0.449 329 D N -0.628 119.871 120.400 0.164 0.000 2.117 329 D HA -0.168 4.472 4.640 0.000 0.000 0.197 329 D C 1.944 178.288 176.300 0.073 0.000 0.987 329 D CA 0.614 54.721 54.000 0.179 0.000 0.829 329 D CB -0.501 40.482 40.800 0.306 0.000 0.961 329 D HN 0.303 nan 8.370 nan 0.000 0.460 330 Y N 1.224 121.405 120.300 -0.198 0.000 2.114 330 Y HA -0.267 4.283 4.550 0.000 0.000 0.284 330 Y C 2.367 178.034 175.900 -0.389 0.000 1.143 330 Y CA 1.289 58.961 58.100 -0.715 0.000 1.135 330 Y CB -0.560 37.413 38.460 -0.811 0.000 0.980 330 Y HN 0.001 nan 8.280 nan 0.000 0.499 331 c N -0.305 118.085 118.600 -0.349 0.000 2.440 331 c HA -0.133 4.437 4.570 0.000 0.000 0.278 331 c C 2.629 176.525 174.090 -0.323 0.000 1.295 331 c CA 1.636 57.698 56.329 -0.444 0.000 1.738 331 c CB -1.408 40.970 42.510 -0.220 0.000 1.987 331 c HN 0.651 nan 8.230 nan 0.000 0.492 332 T N 1.273 115.729 114.554 -0.164 0.000 2.777 332 T HA -0.090 4.260 4.350 0.000 0.000 0.266 332 T C 2.176 176.759 174.700 -0.195 0.000 1.040 332 T CA 1.630 63.666 62.100 -0.107 0.000 1.141 332 T CB -0.396 68.457 68.868 -0.026 0.000 0.868 332 T HN 0.628 nan 8.240 nan 0.000 0.444 333 A N 1.312 123.975 122.820 -0.261 0.000 1.933 333 A HA -0.149 4.171 4.320 0.000 0.000 0.218 333 A C 2.215 179.516 177.584 -0.471 0.000 1.175 333 A CA 1.852 53.713 52.037 -0.293 0.000 0.628 333 A CB -0.579 18.286 19.000 -0.225 0.000 0.814 333 A HN 0.597 nan 8.150 nan 0.000 0.444 334 E N -0.179 119.589 120.200 -0.720 0.000 2.051 334 E HA -0.220 4.130 4.350 0.000 0.000 0.192 334 E C 1.934 178.268 176.600 -0.443 0.000 0.991 334 E CA 1.323 57.230 56.400 -0.820 0.000 0.799 334 E CB -0.155 28.952 29.700 -0.989 0.000 0.748 334 E HN 0.740 nan 8.360 nan 0.000 0.449 335 E N -0.077 119.946 120.200 -0.295 0.000 2.118 335 E HA -0.205 4.146 4.350 0.000 0.000 0.195 335 E C 1.962 178.497 176.600 -0.109 0.000 0.992 335 E CA 0.923 57.242 56.400 -0.135 0.000 0.804 335 E CB -0.099 29.553 29.700 -0.078 0.000 0.741 335 E HN 0.315 nan 8.360 nan 0.000 0.458 336 A N 1.135 123.870 122.820 -0.141 0.000 1.929 336 A HA -0.152 4.168 4.320 0.000 0.000 0.216 336 A C 1.915 179.450 177.584 -0.083 0.000 1.176 336 A CA 1.084 53.065 52.037 -0.094 0.000 0.628 336 A CB -0.024 18.921 19.000 -0.093 0.000 0.816 336 A HN 0.043 nan 8.150 nan 0.000 0.444 337 E N -1.186 118.922 120.200 -0.153 0.000 2.166 337 E HA 0.070 4.421 4.350 0.000 0.000 0.192 337 E C 1.221 177.905 176.600 0.140 0.000 0.967 337 E CA 0.639 56.986 56.400 -0.089 0.000 0.840 337 E CB -0.198 29.351 29.700 -0.252 0.000 0.795 337 E HN 0.599 nan 8.360 nan 0.000 0.470 338 F N 0.207 120.108 119.950 -0.081 0.000 2.714 338 F HA 0.393 4.920 4.527 0.000 0.000 0.294 338 F C 1.306 177.082 175.800 -0.040 0.000 1.120 338 F CA 0.496 58.462 58.000 -0.057 0.000 1.398 338 F CB 0.050 39.008 39.000 -0.069 0.000 1.120 338 F HN -0.036 nan 8.300 nan 0.000 0.589 339 G N -0.519 108.355 108.800 0.122 0.000 2.612 339 G HA2 0.461 4.422 3.960 0.000 0.000 0.686 339 G HA3 0.461 4.422 3.960 0.000 0.000 0.686 339 G C -0.226 174.694 174.900 0.033 0.000 1.274 339 G CA -0.293 44.840 45.100 0.056 0.000 0.849 339 G HN 1.097 nan 8.290 nan 0.000 0.595 340 G N -1.767 107.028 108.800 -0.008 0.000 2.587 340 G HA2 0.513 4.473 3.960 0.000 0.000 0.686 340 G HA3 0.513 4.473 3.960 0.000 0.000 0.686 340 G C 0.529 175.393 174.900 -0.060 0.000 1.236 340 G CA 0.801 45.875 45.100 -0.044 0.000 0.820 340 G HN 2.543 nan 8.290 nan 0.000 0.645 341 S N -1.920 113.714 115.700 -0.110 0.000 2.817 341 S HA 0.323 4.793 4.470 0.000 0.000 0.262 341 S C 2.049 176.616 174.600 -0.056 0.000 1.051 341 S CA 1.170 59.326 58.200 -0.072 0.000 1.185 341 S CB 0.190 63.336 63.200 -0.090 0.000 1.152 341 S HN 2.146 nan 8.310 nan 0.000 0.653 342 S N 1.494 117.153 115.700 -0.069 0.000 2.383 342 S HA -0.030 4.440 4.470 0.000 0.000 0.227 342 S C 1.455 176.118 174.600 0.105 0.000 1.026 342 S CA 0.710 58.920 58.200 0.016 0.000 0.981 342 S CB -0.963 62.312 63.200 0.126 0.000 0.818 342 S HN 0.460 nan 8.310 nan 0.000 0.472 343 F N 3.752 123.697 119.950 -0.008 0.000 2.102 343 F HA -0.106 4.421 4.527 0.000 0.000 0.298 343 F C 2.708 178.508 175.800 0.001 0.000 1.105 343 F CA 1.718 59.715 58.000 -0.005 0.000 1.239 343 F CB -0.669 38.307 39.000 -0.041 0.000 0.991 343 F HN 0.375 nan 8.300 nan 0.000 0.474 344 S N -0.692 115.048 115.700 0.066 0.000 2.387 344 S HA -0.162 4.308 4.470 0.000 0.000 0.226 344 S C 1.720 176.279 174.600 -0.068 0.000 1.026 344 S CA 1.145 59.325 58.200 -0.034 0.000 0.972 344 S CB -0.727 62.498 63.200 0.041 0.000 0.814 344 S HN 0.382 nan 8.310 nan 0.000 0.477 345 D N 1.875 122.251 120.400 -0.039 0.000 2.149 345 D HA -0.020 4.621 4.640 0.000 0.000 0.198 345 D C 1.425 177.698 176.300 -0.045 0.000 0.990 345 D CA 1.150 55.128 54.000 -0.036 0.000 0.839 345 D CB -0.200 40.584 40.800 -0.026 0.000 0.948 345 D HN 0.310 nan 8.370 nan 0.000 0.460 346 K N -0.925 119.434 120.400 -0.068 0.000 2.437 346 K HA 0.293 4.613 4.320 0.000 0.000 0.198 346 K C 0.914 177.444 176.600 -0.118 0.000 1.024 346 K CA 0.367 56.614 56.287 -0.066 0.000 1.148 346 K CB 0.571 33.054 32.500 -0.028 0.000 0.860 346 K HN 0.144 nan 8.250 nan 0.000 0.515 347 G N -1.052 107.652 108.800 -0.160 0.000 2.179 347 G HA2 -0.154 3.806 3.960 0.000 0.000 0.220 347 G HA3 -0.154 3.806 3.960 0.000 0.000 0.220 347 G C 0.650 175.409 174.900 -0.236 0.000 0.990 347 G CA 0.016 45.030 45.100 -0.143 0.000 0.646 347 G HN 0.651 nan 8.290 nan 0.000 0.517 348 G N -0.280 108.183 108.800 -0.561 0.000 2.578 348 G HA2 -0.221 3.740 3.960 0.000 0.000 0.275 348 G HA3 -0.221 3.740 3.960 0.000 0.000 0.275 348 G C 1.105 175.776 174.900 -0.382 0.000 1.271 348 G CA 0.487 45.058 45.100 -0.880 0.000 0.941 348 G HN 1.180 nan 8.290 nan 0.000 0.564 349 L N 0.360 121.610 121.223 0.044 0.000 2.201 349 L HA -0.037 4.303 4.340 0.000 0.000 0.212 349 L C 3.279 180.265 176.870 0.192 0.000 1.105 349 L CA 1.916 56.913 54.840 0.261 0.000 0.775 349 L CB -0.769 41.481 42.059 0.317 0.000 0.913 349 L HN 0.716 nan 8.230 nan 0.000 0.440 350 T N -1.131 113.479 114.554 0.094 0.000 2.708 350 T HA -0.258 4.092 4.350 0.000 0.000 0.266 350 T C 1.838 176.569 174.700 0.052 0.000 1.037 350 T CA 1.459 63.600 62.100 0.069 0.000 1.146 350 T CB -0.097 68.794 68.868 0.038 0.000 0.865 350 T HN 0.199 nan 8.240 nan 0.000 0.435 351 Q N 0.245 120.059 119.800 0.024 0.000 2.119 351 Q HA 0.016 4.356 4.340 0.000 0.000 0.201 351 Q C 1.806 177.839 176.000 0.054 0.000 0.972 351 Q CA 1.268 57.081 55.803 0.016 0.000 0.847 351 Q CB -0.664 28.063 28.738 -0.018 0.000 0.903 351 Q HN 0.507 nan 8.270 nan 0.000 0.433 352 F N 0.941 120.882 119.950 -0.016 0.000 2.216 352 F HA -0.096 4.432 4.527 0.000 0.000 0.300 352 F C 1.967 177.801 175.800 0.057 0.000 1.085 352 F CA 1.575 59.603 58.000 0.047 0.000 1.326 352 F CB -0.102 38.971 39.000 0.123 0.000 1.027 352 F HN 0.078 nan 8.300 nan 0.000 0.497 353 K N 0.434 120.869 120.400 0.057 0.000 2.280 353 K HA -0.185 4.136 4.320 0.000 0.000 0.202 353 K C 1.915 178.457 176.600 -0.096 0.000 1.047 353 K CA 1.249 57.536 56.287 -0.000 0.000 0.942 353 K CB -0.035 32.510 32.500 0.075 0.000 0.739 353 K HN 0.250 nan 8.250 nan 0.000 0.457 354 K N -0.251 120.087 120.400 -0.103 0.000 2.148 354 K HA -0.089 4.231 4.320 0.000 0.000 0.204 354 K C 2.053 178.548 176.600 -0.175 0.000 1.050 354 K CA 1.055 57.278 56.287 -0.106 0.000 0.942 354 K CB -0.018 32.439 32.500 -0.072 0.000 0.724 354 K HN 0.162 nan 8.250 nan 0.000 0.446 355 A N 1.439 124.073 122.820 -0.309 0.000 1.872 355 A HA -0.128 4.192 4.320 0.000 0.000 0.214 355 A C 2.309 179.673 177.584 -0.367 0.000 1.187 355 A CA 1.972 53.785 52.037 -0.374 0.000 0.614 355 A CB -0.976 17.674 19.000 -0.582 0.000 0.826 355 A HN 0.426 nan 8.150 nan 0.000 0.442 356 T N -1.548 112.740 114.554 -0.443 0.000 3.035 356 T HA -0.080 4.270 4.350 0.000 0.000 0.268 356 T C 1.774 176.357 174.700 -0.195 0.000 1.109 356 T CA 1.609 63.500 62.100 -0.347 0.000 1.119 356 T CB -0.565 68.121 68.868 -0.303 0.000 0.900 356 T HN 0.618 nan 8.240 nan 0.000 0.503 357 S N 0.368 115.984 115.700 -0.141 0.000 2.527 357 S HA 0.386 4.856 4.470 0.000 0.000 0.222 357 S C 1.196 175.753 174.600 -0.071 0.000 0.985 357 S CA -0.125 58.030 58.200 -0.075 0.000 0.921 357 S CB -0.374 62.798 63.200 -0.047 0.000 0.772 357 S HN 0.744 nan 8.310 nan 0.000 0.529 358 G N 0.061 108.801 108.800 -0.101 0.000 2.795 358 G HA2 0.615 4.575 3.960 0.000 0.000 0.267 358 G HA3 0.615 4.575 3.960 0.000 0.000 0.267 358 G C -0.081 174.765 174.900 -0.090 0.000 1.362 358 G CA -0.599 44.452 45.100 -0.081 0.000 1.048 358 G HN 0.459 nan 8.290 nan 0.000 0.547 359 G N -0.942 107.816 108.800 -0.070 0.000 2.415 359 G HA2 0.518 4.479 3.960 0.000 0.000 0.269 359 G HA3 0.518 4.479 3.960 0.000 0.000 0.269 359 G C -0.422 174.439 174.900 -0.065 0.000 1.209 359 G CA -0.379 44.682 45.100 -0.064 0.000 0.835 359 G HN 0.438 nan 8.290 nan 0.000 0.534 360 M N 1.005 120.580 119.600 -0.040 0.000 2.572 360 M HA 0.352 4.832 4.480 0.000 0.000 0.299 360 M C -0.726 175.671 176.300 0.163 0.000 1.205 360 M CA -0.911 54.401 55.300 0.019 0.000 0.876 360 M CB 2.793 35.384 32.600 -0.014 0.000 1.728 360 M HN 0.173 nan 8.290 nan 0.000 0.458 361 V N 2.403 122.364 119.914 0.078 0.000 2.481 361 V HA 0.328 4.448 4.120 0.000 0.000 0.286 361 V C -0.518 175.487 176.094 -0.148 0.000 1.042 361 V CA -0.810 61.475 62.300 -0.024 0.000 0.928 361 V CB 1.556 33.196 31.823 -0.306 0.000 0.986 361 V HN 0.623 nan 8.190 nan 0.000 0.462 362 L N 6.884 127.929 121.223 -0.298 0.000 2.319 362 L HA 0.491 4.831 4.340 0.000 0.000 0.280 362 L C -0.300 176.197 176.870 -0.622 0.000 1.099 362 L CA 0.614 54.918 54.840 -0.893 0.000 0.828 362 L CB 1.081 42.620 42.059 -0.866 0.000 1.150 362 L HN 0.451 nan 8.230 nan 0.000 0.442 363 V N 6.530 125.948 119.914 -0.826 0.000 2.495 363 V HA 0.548 4.668 4.120 0.000 0.000 0.298 363 V C 0.006 175.641 176.094 -0.765 0.000 1.031 363 V CA -0.563 61.290 62.300 -0.744 0.000 0.871 363 V CB 1.616 32.744 31.823 -1.159 0.000 0.988 363 V HN 0.798 nan 8.190 nan 0.000 0.432 364 M N 4.245 123.520 119.600 -0.542 0.000 2.326 364 M HA 0.683 5.163 4.480 0.000 0.000 0.306 364 M C -0.469 175.745 176.300 -0.144 0.000 1.054 364 M CA -0.199 54.866 55.300 -0.392 0.000 0.922 364 M CB 2.403 34.746 32.600 -0.429 0.000 1.632 364 M HN 0.837 nan 8.290 nan 0.000 0.436 365 S N 2.649 118.429 115.700 0.134 0.000 2.607 365 S HA 0.893 5.363 4.470 0.000 0.000 0.273 365 S C -1.763 173.071 174.600 0.389 0.000 1.148 365 S CA -0.919 57.396 58.200 0.191 0.000 0.833 365 S CB 2.299 65.624 63.200 0.208 0.000 1.130 365 S HN 0.655 nan 8.310 nan 0.000 0.470 366 L N 2.405 123.845 121.223 0.362 0.000 2.438 366 L HA 0.865 5.205 4.340 0.000 0.000 0.270 366 L C -1.589 175.624 176.870 0.571 0.000 0.972 366 L CA -0.169 54.909 54.840 0.397 0.000 0.831 366 L CB 1.619 43.843 42.059 0.275 0.000 1.273 366 L HN 0.969 nan 8.230 nan 0.000 0.405 367 W N 3.261 124.715 121.300 0.257 0.000 3.118 367 W HA 0.632 5.292 4.660 0.000 0.000 0.328 367 W C -1.627 175.061 176.519 0.282 0.000 1.239 367 W CA -0.868 56.690 57.345 0.355 0.000 1.176 367 W CB 0.881 30.562 29.460 0.368 0.000 1.433 367 W HN 0.645 nan 8.180 nan 0.000 0.562 368 D N 0.020 120.751 120.400 0.553 0.000 2.340 368 D HA 0.362 5.003 4.640 0.000 0.000 0.243 368 D C -1.285 175.290 176.300 0.459 0.000 0.988 368 D CA -0.497 53.656 54.000 0.256 0.000 0.959 368 D CB 1.886 42.869 40.800 0.305 0.000 1.226 368 D HN 0.170 nan 8.370 nan 0.000 0.509 369 D N -0.183 120.337 120.400 0.200 0.000 2.461 369 D HA 0.151 4.791 4.640 0.000 0.000 0.240 369 D C -0.611 175.841 176.300 0.253 0.000 1.094 369 D CA -0.624 53.617 54.000 0.401 0.000 0.868 369 D CB 0.096 41.038 40.800 0.237 0.000 1.062 369 D HN 0.303 nan 8.370 nan 0.000 0.530 370 Y N 2.203 122.657 120.300 0.256 0.000 2.578 370 Y HA 0.038 4.588 4.550 0.000 0.000 0.297 370 Y C 0.650 176.376 175.900 -0.290 0.000 1.176 370 Y CA 0.516 58.601 58.100 -0.024 0.000 1.315 370 Y CB -0.004 38.396 38.460 -0.100 0.000 1.031 370 Y HN 0.516 nan 8.280 nan 0.000 0.524 371 Y N -2.333 118.103 120.300 0.227 0.000 2.539 371 Y HA 0.380 4.930 4.550 0.000 0.000 0.284 371 Y C 1.852 177.826 175.900 0.123 0.000 1.134 371 Y CA 0.531 58.704 58.100 0.122 0.000 1.251 371 Y CB 0.229 38.698 38.460 0.015 0.000 1.260 371 Y HN -0.081 nan 8.280 nan 0.000 0.528 372 A N -0.720 122.274 122.820 0.290 0.000 2.622 372 A HA 0.255 4.575 4.320 0.000 0.000 0.283 372 A C 0.298 177.980 177.584 0.164 0.000 0.998 372 A CA 0.037 52.229 52.037 0.257 0.000 0.985 372 A CB -0.719 18.464 19.000 0.305 0.000 1.236 372 A HN 0.477 nan 8.150 nan 0.000 0.559 373 N N -1.455 117.296 118.700 0.085 0.000 2.741 373 N HA -0.288 4.452 4.740 0.000 0.000 0.251 373 N C 0.482 175.895 175.510 -0.161 0.000 1.112 373 N CA 0.614 53.639 53.050 -0.043 0.000 0.750 373 N CB -0.775 37.687 38.487 -0.043 0.000 1.119 373 N HN 0.594 nan 8.380 nan 0.000 0.561 374 M N -1.700 117.767 119.600 -0.221 0.000 2.908 374 M HA -0.217 4.263 4.480 0.000 0.000 0.191 374 M C 0.674 176.486 176.300 -0.813 0.000 0.619 374 M CA 0.747 55.635 55.300 -0.687 0.000 0.709 374 M CB -1.235 30.971 32.600 -0.656 0.000 2.554 374 M HN 0.383 nan 8.290 nan 0.000 0.356 375 L N -0.739 120.218 121.223 -0.443 0.000 2.141 375 L HA -0.137 4.203 4.340 0.000 0.000 0.209 375 L C 2.235 178.902 176.870 -0.338 0.000 1.094 375 L CA 1.750 56.431 54.840 -0.265 0.000 0.763 375 L CB -0.783 41.310 42.059 0.057 0.000 0.908 375 L HN 0.794 nan 8.230 nan 0.000 0.437 376 W N -0.257 120.770 121.300 -0.455 0.000 2.421 376 W HA -0.167 4.493 4.660 0.000 0.000 0.270 376 W C 1.783 178.167 176.519 -0.225 0.000 1.233 376 W CA 0.345 57.406 57.345 -0.473 0.000 1.226 376 W CB -0.602 28.461 29.460 -0.663 0.000 1.121 376 W HN 0.196 nan 8.180 nan 0.000 0.579 377 L N 2.318 122.984 121.223 -0.927 0.000 2.200 377 L HA 0.051 4.391 4.340 0.000 0.000 0.200 377 L C 1.372 177.962 176.870 -0.467 0.000 1.072 377 L CA 2.495 56.888 54.840 -0.744 0.000 0.787 377 L CB -0.584 40.775 42.059 -1.167 0.000 0.957 377 L HN -0.054 nan 8.230 nan 0.000 0.459 378 D N -2.472 117.641 120.400 -0.477 0.000 2.540 378 D HA 0.231 4.871 4.640 0.000 0.000 0.229 378 D C 0.585 176.698 176.300 -0.312 0.000 1.250 378 D CA 0.233 54.004 54.000 -0.382 0.000 0.817 378 D CB 0.258 40.831 40.800 -0.379 0.000 1.060 378 D HN 0.165 nan 8.370 nan 0.000 0.508 379 S N -1.250 114.306 115.700 -0.239 0.000 3.331 379 S HA 0.643 5.113 4.470 0.000 0.000 0.316 379 S C -1.060 173.501 174.600 -0.064 0.000 1.104 379 S CA -0.500 57.612 58.200 -0.147 0.000 0.977 379 S CB 0.768 63.902 63.200 -0.111 0.000 1.370 379 S HN 0.007 nan 8.310 nan 0.000 0.731 380 T N 1.654 116.206 114.554 -0.004 0.000 2.767 380 T HA 0.600 4.950 4.350 0.000 0.000 0.284 380 T C -1.724 173.045 174.700 0.115 0.000 0.973 380 T CA 0.052 62.173 62.100 0.035 0.000 0.996 380 T CB 0.563 69.437 68.868 0.011 0.000 0.927 380 T HN 0.445 nan 8.240 nan 0.000 0.456 381 Y N 3.858 124.143 120.300 -0.024 0.000 2.441 381 Y HA 0.429 4.979 4.550 0.000 0.000 0.334 381 Y C -2.789 173.116 175.900 0.008 0.000 1.061 381 Y CA -2.354 55.753 58.100 0.010 0.000 1.032 381 Y CB 1.694 40.188 38.460 0.057 0.000 1.266 381 Y HN 0.452 nan 8.280 nan 0.000 0.441 382 P HA 0.050 nan 4.420 nan 0.000 0.269 382 P C 0.613 177.754 177.300 -0.265 0.000 1.217 382 P CA 0.441 63.096 63.100 -0.742 0.000 0.783 382 P CB 0.704 32.095 31.700 -0.514 0.000 0.898 383 T N -2.724 111.727 114.554 -0.173 0.000 3.072 383 T HA -0.115 4.235 4.350 0.000 0.000 0.266 383 T C 1.070 175.738 174.700 -0.054 0.000 1.127 383 T CA 1.134 63.200 62.100 -0.057 0.000 1.107 383 T CB -1.197 67.662 68.868 -0.014 0.000 0.910 383 T HN 0.588 nan 8.240 nan 0.000 0.513 384 N N 0.342 118.996 118.700 -0.075 0.000 2.467 384 N HA -0.005 4.735 4.740 0.000 0.000 0.184 384 N C 0.324 175.804 175.510 -0.049 0.000 1.106 384 N CA -0.179 52.839 53.050 -0.054 0.000 0.892 384 N CB 0.028 38.483 38.487 -0.053 0.000 0.969 384 N HN 0.271 nan 8.380 nan 0.000 0.454 385 E N 1.068 121.232 120.200 -0.060 0.000 2.369 385 E HA 0.137 4.487 4.350 0.000 0.000 0.255 385 E C 0.422 177.003 176.600 -0.032 0.000 1.172 385 E CA 0.033 56.404 56.400 -0.048 0.000 0.932 385 E CB 1.402 31.066 29.700 -0.060 0.000 1.040 385 E HN 0.357 nan 8.360 nan 0.000 0.454 386 T N -3.585 110.954 114.554 -0.025 0.000 2.773 386 T HA 0.225 4.575 4.350 0.000 0.000 0.278 386 T C 1.118 175.809 174.700 -0.014 0.000 1.011 386 T CA -0.095 61.996 62.100 -0.015 0.000 1.014 386 T CB 0.850 69.712 68.868 -0.010 0.000 1.293 386 T HN 0.295 nan 8.240 nan 0.000 0.554 387 S N 0.294 115.992 115.700 -0.004 0.000 2.469 387 S HA -0.135 4.335 4.470 0.000 0.000 0.238 387 S C 2.050 176.645 174.600 -0.009 0.000 0.998 387 S CA 1.311 59.509 58.200 -0.002 0.000 0.957 387 S CB -1.194 62.011 63.200 0.010 0.000 0.764 387 S HN 1.058 nan 8.310 nan 0.000 0.514 388 S N 0.543 116.239 115.700 -0.008 0.000 2.481 388 S HA 0.028 4.498 4.470 0.000 0.000 0.231 388 S C 0.678 175.274 174.600 -0.007 0.000 0.996 388 S CA 0.282 58.479 58.200 -0.005 0.000 0.942 388 S CB -0.895 62.303 63.200 -0.003 0.000 0.768 388 S HN 0.436 nan 8.310 nan 0.000 0.520 389 T N 4.942 119.484 114.554 -0.020 0.000 2.729 389 T HA 0.402 4.752 4.350 0.000 0.000 0.296 389 T C -2.745 171.925 174.700 -0.049 0.000 0.928 389 T CA -1.171 60.913 62.100 -0.026 0.000 1.045 389 T CB 1.081 69.926 68.868 -0.039 0.000 0.902 389 T HN 0.182 nan 8.240 nan 0.000 0.500 390 P HA 0.202 nan 4.420 nan 0.000 0.263 390 P C 1.082 178.181 177.300 -0.335 0.000 1.195 390 P CA 0.726 63.826 63.100 -0.001 0.000 0.762 390 P CB 0.302 32.126 31.700 0.208 0.000 0.799 391 G N 3.051 111.411 108.800 -0.733 0.000 2.179 391 G HA2 -0.357 3.603 3.960 0.000 0.000 0.260 391 G HA3 -0.357 3.603 3.960 0.000 0.000 0.260 391 G C 1.184 175.737 174.900 -0.578 0.000 0.977 391 G CA 0.452 44.693 45.100 -1.430 0.000 0.641 391 G HN 0.657 nan 8.290 nan 0.000 0.533 392 A N -0.470 122.178 122.820 -0.288 0.000 1.933 392 A HA 0.404 4.725 4.320 0.000 0.000 0.218 392 A C 1.480 179.028 177.584 -0.060 0.000 1.175 392 A CA 1.787 53.749 52.037 -0.125 0.000 0.628 392 A CB -0.097 18.858 19.000 -0.076 0.000 0.814 392 A HN 1.132 nan 8.150 nan 0.000 0.444 393 V N 0.871 120.759 119.914 -0.044 0.000 2.405 393 V HA 0.190 4.310 4.120 0.000 0.000 0.264 393 V C 1.037 177.185 176.094 0.089 0.000 1.048 393 V CA 0.023 62.352 62.300 0.049 0.000 0.966 393 V CB 0.541 32.442 31.823 0.130 0.000 1.015 393 V HN 0.516 nan 8.190 nan 0.000 0.477 394 R N 2.817 123.320 120.500 0.004 0.000 2.237 394 R HA 0.453 4.793 4.340 0.000 0.000 0.195 394 R C 0.920 177.047 176.300 -0.288 0.000 0.956 394 R CA 0.635 56.713 56.100 -0.038 0.000 1.029 394 R CB 0.587 30.843 30.300 -0.073 0.000 0.972 394 R HN 0.826 nan 8.270 nan 0.000 0.493 395 G N -1.342 107.125 108.800 -0.554 0.000 2.548 395 G HA2 0.201 4.161 3.960 0.000 0.000 0.301 395 G HA3 0.201 4.161 3.960 0.000 0.000 0.301 395 G C -0.393 174.096 174.900 -0.685 0.000 1.349 395 G CA -0.177 44.285 45.100 -1.064 0.000 0.792 395 G HN -0.026 nan 8.290 nan 0.000 0.481 396 S N -1.624 113.757 115.700 -0.532 0.000 2.575 396 S HA 0.149 4.619 4.470 0.000 0.000 0.215 396 S C 0.882 175.404 174.600 -0.129 0.000 0.966 396 S CA -0.083 58.010 58.200 -0.178 0.000 0.911 396 S CB -0.586 62.599 63.200 -0.024 0.000 0.780 396 S HN 0.670 nan 8.310 nan 0.000 0.514 397 c N 2.829 121.322 118.600 -0.178 0.000 2.676 397 c HA 0.506 5.076 4.570 0.000 0.000 0.416 397 c C 1.362 175.393 174.090 -0.099 0.000 1.299 397 c CA -0.487 55.758 56.329 -0.139 0.000 2.048 397 c CB -0.006 42.398 42.510 -0.177 0.000 2.713 397 c HN 0.639 nan 8.230 nan 0.000 0.624 398 S N 1.354 117.010 115.700 -0.074 0.000 2.563 398 S HA 0.021 4.491 4.470 0.000 0.000 0.284 398 S C 1.514 176.082 174.600 -0.052 0.000 1.331 398 S CA 0.337 58.506 58.200 -0.052 0.000 1.047 398 S CB 0.576 63.750 63.200 -0.043 0.000 0.859 398 S HN 0.959 nan 8.310 nan 0.000 0.514 399 T N 0.914 115.448 114.554 -0.032 0.000 3.098 399 T HA -0.071 4.279 4.350 0.000 0.000 0.266 399 T C 1.613 176.302 174.700 -0.018 0.000 1.145 399 T CA 1.030 63.119 62.100 -0.017 0.000 1.092 399 T CB -0.577 68.289 68.868 -0.004 0.000 0.908 399 T HN 0.668 nan 8.240 nan 0.000 0.526 400 S N 1.106 116.790 115.700 -0.028 0.000 2.593 400 S HA 0.158 4.628 4.470 0.000 0.000 0.217 400 S C 1.103 175.677 174.600 -0.044 0.000 0.966 400 S CA -0.170 58.013 58.200 -0.029 0.000 0.914 400 S CB -0.515 62.670 63.200 -0.026 0.000 0.776 400 S HN 0.722 nan 8.310 nan 0.000 0.523 401 S N 0.403 116.067 115.700 -0.060 0.000 2.624 401 S HA 0.582 5.053 4.470 0.000 0.000 0.263 401 S C 1.269 175.812 174.600 -0.096 0.000 1.287 401 S CA 0.094 58.245 58.200 -0.082 0.000 0.990 401 S CB 0.323 63.460 63.200 -0.106 0.000 0.950 401 S HN 1.510 nan 8.310 nan 0.000 0.561 402 G N -0.632 108.102 108.800 -0.111 0.000 2.148 402 G HA2 -0.221 3.739 3.960 0.000 0.000 0.254 402 G HA3 -0.221 3.739 3.960 0.000 0.000 0.254 402 G C 0.020 174.851 174.900 -0.116 0.000 0.981 402 G CA -0.050 44.971 45.100 -0.132 0.000 0.670 402 G HN 1.178 nan 8.290 nan 0.000 0.528 403 V N 1.136 120.994 119.914 -0.094 0.000 2.493 403 V HA 0.111 4.231 4.120 0.000 0.000 0.292 403 V C 0.058 176.069 176.094 -0.138 0.000 1.016 403 V CA -0.052 62.182 62.300 -0.110 0.000 1.097 403 V CB 1.200 32.980 31.823 -0.072 0.000 0.947 403 V HN 0.118 nan 8.190 nan 0.000 0.479 404 P HA -0.192 nan 4.420 nan 0.000 0.214 404 P C 1.572 178.804 177.300 -0.114 0.000 1.163 404 P CA 1.969 64.880 63.100 -0.315 0.000 0.889 404 P CB 0.171 31.201 31.700 -1.117 0.000 0.790 405 A N -0.540 122.220 122.820 -0.101 0.000 1.933 405 A HA -0.278 4.042 4.320 0.000 0.000 0.218 405 A C 2.389 179.974 177.584 0.002 0.000 1.175 405 A CA 1.873 53.904 52.037 -0.009 0.000 0.628 405 A CB -1.398 17.605 19.000 0.006 0.000 0.814 405 A HN 0.218 nan 8.150 nan 0.000 0.444 406 Q N -0.676 119.117 119.800 -0.012 0.000 2.049 406 Q HA -0.095 4.245 4.340 0.000 0.000 0.198 406 Q C 2.005 178.024 176.000 0.031 0.000 0.971 406 Q CA 1.771 57.575 55.803 0.002 0.000 0.833 406 Q CB -0.257 28.472 28.738 -0.016 0.000 0.896 406 Q HN 0.405 nan 8.270 nan 0.000 0.434 407 V N 0.729 120.673 119.914 0.050 0.000 2.427 407 V HA -0.232 3.888 4.120 0.000 0.000 0.248 407 V C 1.576 177.830 176.094 0.266 0.000 1.051 407 V CA 2.169 64.540 62.300 0.119 0.000 1.048 407 V CB -0.257 31.610 31.823 0.074 0.000 0.666 407 V HN 0.433 nan 8.190 nan 0.000 0.456 408 E N -0.164 120.164 120.200 0.213 0.000 2.110 408 E HA -0.152 4.198 4.350 0.000 0.000 0.193 408 E C 2.357 178.981 176.600 0.040 0.000 0.988 408 E CA 1.567 58.005 56.400 0.063 0.000 0.804 408 E CB -0.158 29.500 29.700 -0.070 0.000 0.745 408 E HN 0.607 nan 8.360 nan 0.000 0.458 409 S N 0.746 116.471 115.700 0.043 0.000 2.377 409 S HA -0.113 4.357 4.470 0.000 0.000 0.223 409 S C 1.905 176.530 174.600 0.042 0.000 1.030 409 S CA 0.807 59.023 58.200 0.028 0.000 0.970 409 S CB -0.038 63.172 63.200 0.017 0.000 0.830 409 S HN 0.245 nan 8.310 nan 0.000 0.473 410 Q N 0.539 120.372 119.800 0.054 0.000 2.212 410 Q HA 0.171 4.511 4.340 0.000 0.000 0.199 410 Q C 0.375 176.412 176.000 0.062 0.000 0.950 410 Q CA 0.749 56.579 55.803 0.044 0.000 0.863 410 Q CB 0.184 28.939 28.738 0.028 0.000 0.944 410 Q HN 0.270 nan 8.270 nan 0.000 0.465 411 S N 0.789 116.559 115.700 0.116 0.000 2.558 411 S HA 0.160 4.630 4.470 0.000 0.000 0.238 411 S C -2.048 172.710 174.600 0.263 0.000 1.183 411 S CA -0.714 57.569 58.200 0.139 0.000 1.185 411 S CB 0.826 64.076 63.200 0.085 0.000 1.003 411 S HN 0.203 nan 8.310 nan 0.000 0.478 412 P HA -0.068 nan 4.420 nan 0.000 0.220 412 P C 0.309 177.721 177.300 0.187 0.000 1.148 412 P CA 1.056 64.253 63.100 0.161 0.000 0.803 412 P CB -0.164 31.564 31.700 0.047 0.000 0.782 413 N N -0.267 118.517 118.700 0.139 0.000 2.383 413 N HA 0.198 4.938 4.740 0.000 0.000 0.192 413 N C 0.631 176.208 175.510 0.111 0.000 1.141 413 N CA -0.359 52.756 53.050 0.109 0.000 0.851 413 N CB -0.111 38.414 38.487 0.063 0.000 0.976 413 N HN 0.127 nan 8.380 nan 0.000 0.465 414 A N 1.972 124.881 122.820 0.148 0.000 2.507 414 A HA 0.219 4.540 4.320 0.000 0.000 0.235 414 A C 0.482 178.120 177.584 0.090 0.000 1.070 414 A CA 0.397 52.472 52.037 0.063 0.000 0.768 414 A CB 0.206 19.170 19.000 -0.059 0.000 1.011 414 A HN 0.411 nan 8.150 nan 0.000 0.502 415 K N -0.635 119.777 120.400 0.021 0.000 2.607 415 K HA 0.680 5.000 4.320 0.000 0.000 0.287 415 K C -1.781 174.801 176.600 -0.031 0.000 0.996 415 K CA -0.860 55.446 56.287 0.031 0.000 0.876 415 K CB 1.618 34.142 32.500 0.040 0.000 1.496 415 K HN 0.733 nan 8.250 nan 0.000 0.415 416 V N 0.606 120.489 119.914 -0.052 0.000 2.823 416 V HA 0.642 4.762 4.120 0.000 0.000 0.312 416 V C -1.492 174.472 176.094 -0.217 0.000 1.072 416 V CA -0.185 62.007 62.300 -0.180 0.000 0.937 416 V CB 2.311 33.974 31.823 -0.268 0.000 1.013 416 V HN 0.918 nan 8.190 nan 0.000 0.430 417 T N 6.766 121.153 114.554 -0.278 0.000 2.840 417 T HA 0.602 4.952 4.350 0.000 0.000 0.287 417 T C -1.083 173.478 174.700 -0.232 0.000 0.991 417 T CA 0.030 62.028 62.100 -0.171 0.000 0.964 417 T CB 0.698 69.537 68.868 -0.048 0.000 0.954 417 T HN 0.384 nan 8.240 nan 0.000 0.438 418 F N 2.508 122.515 119.950 0.094 0.000 2.443 418 F HA 0.718 5.246 4.527 0.000 0.000 0.335 418 F C 0.929 176.791 175.800 0.102 0.000 1.104 418 F CA -0.573 57.495 58.000 0.113 0.000 1.013 418 F CB 1.773 40.797 39.000 0.041 0.000 1.136 418 F HN 0.610 nan 8.300 nan 0.000 0.470 419 S N 1.045 116.938 115.700 0.322 0.000 2.625 419 S HA 0.477 4.947 4.470 0.000 0.000 0.271 419 S C -0.640 174.071 174.600 0.184 0.000 1.161 419 S CA -1.084 57.238 58.200 0.204 0.000 0.820 419 S CB 1.507 64.789 63.200 0.136 0.000 1.137 419 S HN 0.689 nan 8.310 nan 0.000 0.470 420 N N 0.030 118.817 118.700 0.145 0.000 2.714 420 N HA -0.147 4.593 4.740 0.000 0.000 0.253 420 N C -0.809 174.765 175.510 0.107 0.000 1.024 420 N CA 0.615 53.736 53.050 0.118 0.000 0.726 420 N CB -1.652 36.882 38.487 0.077 0.000 0.908 420 N HN 0.725 nan 8.380 nan 0.000 0.542 421 I N 0.577 121.225 120.570 0.130 0.000 2.618 421 I HA 0.001 4.172 4.170 0.000 0.000 0.284 421 I C 0.762 176.935 176.117 0.094 0.000 1.146 421 I CA 0.548 61.850 61.300 0.003 0.000 1.425 421 I CB 0.441 38.438 38.000 -0.005 0.000 1.383 421 I HN 0.103 nan 8.210 nan 0.000 0.562 422 K N 6.718 127.079 120.400 -0.066 0.000 2.468 422 K HA 0.579 4.899 4.320 0.000 0.000 0.252 422 K C -1.325 175.342 176.600 0.111 0.000 0.932 422 K CA -0.725 55.629 56.287 0.111 0.000 0.794 422 K CB 2.845 35.380 32.500 0.059 0.000 1.241 422 K HN 0.352 nan 8.250 nan 0.000 0.428 423 F N 0.629 120.688 119.950 0.181 0.000 2.581 423 F HA 0.714 5.241 4.527 0.000 0.000 0.311 423 F C -0.498 175.459 175.800 0.262 0.000 1.113 423 F CA -0.027 58.120 58.000 0.245 0.000 0.935 423 F CB 2.144 41.426 39.000 0.470 0.000 1.232 423 F HN 0.687 nan 8.300 nan 0.000 0.445 424 G N 3.886 112.313 108.800 -0.621 0.000 2.325 424 G HA2 0.389 4.349 3.960 0.000 0.000 0.295 424 G HA3 0.389 4.349 3.960 0.000 0.000 0.295 424 G C -3.432 171.232 174.900 -0.393 0.000 1.274 424 G CA -0.992 43.808 45.100 -0.500 0.000 0.857 424 G HN 0.412 nan 8.290 nan 0.000 0.499 425 P HA 0.245 nan 4.420 nan 0.000 0.267 425 P C 0.405 177.673 177.300 -0.053 0.000 1.201 425 P CA -0.109 62.930 63.100 -0.103 0.000 0.775 425 P CB 0.407 32.077 31.700 -0.049 0.000 0.854 426 I N 1.473 122.038 120.570 -0.007 0.000 2.845 426 I HA -0.063 4.107 4.170 0.000 0.000 0.296 426 I C 1.716 177.849 176.117 0.026 0.000 1.216 426 I CA 1.644 62.961 61.300 0.029 0.000 1.438 426 I CB -0.662 37.365 38.000 0.046 0.000 1.342 426 I HN 0.753 nan 8.210 nan 0.000 0.577 427 G N 3.743 112.572 108.800 0.049 0.000 2.176 427 G HA2 -0.329 3.631 3.960 0.000 0.000 0.253 427 G HA3 -0.329 3.631 3.960 0.000 0.000 0.253 427 G C 0.894 175.814 174.900 0.033 0.000 0.979 427 G CA 0.636 45.761 45.100 0.042 0.000 0.641 427 G HN 0.768 nan 8.290 nan 0.000 0.530 428 S N -0.647 115.066 115.700 0.023 0.000 2.497 428 S HA 0.116 4.586 4.470 0.000 0.000 0.218 428 S C 2.135 176.749 174.600 0.024 0.000 1.023 428 S CA 1.545 59.753 58.200 0.013 0.000 0.913 428 S CB -0.130 63.065 63.200 -0.008 0.000 0.800 428 S HN 1.273 nan 8.310 nan 0.000 0.505 429 T N -1.615 112.961 114.554 0.036 0.000 3.088 429 T HA 0.234 4.584 4.350 0.000 0.000 0.259 429 T C 1.675 176.402 174.700 0.046 0.000 1.122 429 T CA 0.760 62.882 62.100 0.036 0.000 1.095 429 T CB -0.414 68.468 68.868 0.023 0.000 0.930 429 T HN 0.413 nan 8.240 nan 0.000 0.508 430 G N 1.221 110.059 108.800 0.064 0.000 2.985 430 G HA2 0.113 4.074 3.960 0.000 0.000 0.209 430 G HA3 0.113 4.074 3.960 0.000 0.000 0.209 430 G C 0.514 175.436 174.900 0.036 0.000 1.165 430 G CA -0.524 44.614 45.100 0.063 0.000 0.776 430 G HN 0.380 nan 8.290 nan 0.000 0.541 431 N N 0.992 119.709 118.700 0.029 0.000 2.424 431 N HA 0.268 5.008 4.740 0.000 0.000 0.257 431 N C -2.701 172.819 175.510 0.018 0.000 1.250 431 N CA -1.479 51.582 53.050 0.018 0.000 0.946 431 N CB 0.693 39.189 38.487 0.014 0.000 1.175 431 N HN -0.107 nan 8.380 nan 0.000 0.477 432 P HA 0.066 nan 4.420 nan 0.000 0.268 432 P C -0.381 176.926 177.300 0.011 0.000 1.204 432 P CA 0.249 63.356 63.100 0.011 0.000 0.768 432 P CB 0.413 32.117 31.700 0.007 0.000 0.842 433 S N 1.547 117.255 115.700 0.013 0.000 2.568 433 S HA 0.348 4.818 4.470 0.000 0.000 0.282 433 S C 1.076 175.677 174.600 0.001 0.000 1.338 433 S CA 0.005 58.212 58.200 0.011 0.000 1.045 433 S CB 0.244 63.454 63.200 0.017 0.000 0.873 433 S HN 0.606 nan 8.310 nan 0.000 0.516 434 G N 0.000 108.795 108.800 -0.009 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 45.090 45.100 -0.017 0.000 0.502 434 G HN 0.000 nan 8.290 nan 0.000 0.925