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 3fvl_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAEHP QLVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTEDY GQDPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPDGFAFTH SQNRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKDHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVEAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.628 177.584 0.073 0.000 1.274 1 A CA 0.000 52.075 52.037 0.064 0.000 0.836 1 A CB 0.000 19.074 19.000 0.123 0.000 0.831 2 R N 0.771 121.302 120.500 0.050 0.000 2.388 2 R HA 0.361 6.227 4.340 2.543 0.000 0.247 2 R C 0.410 176.727 176.300 0.029 0.000 0.931 2 R CA 0.809 56.929 56.100 0.032 0.000 1.082 2 R CB 0.603 30.914 30.300 0.019 0.000 1.135 2 R HN 0.631 nan 8.270 nan 0.000 0.525 3 S N -0.968 114.766 115.700 0.057 0.000 2.543 3 S HA 0.051 6.047 4.470 2.543 0.000 0.274 3 S C 0.718 175.389 174.600 0.119 0.000 1.149 3 S CA -0.625 57.607 58.200 0.053 0.000 0.866 3 S CB 1.510 64.738 63.200 0.046 0.000 1.111 3 S HN 0.236 nan 8.310 nan 0.000 0.457 4 T N 0.811 115.430 114.554 0.109 0.000 3.098 4 T HA 0.023 5.899 4.350 2.543 0.000 0.266 4 T C 0.925 175.829 174.700 0.339 0.000 1.145 4 T CA 1.315 63.558 62.100 0.238 0.000 1.092 4 T CB -0.773 68.204 68.868 0.182 0.000 0.908 4 T HN 0.618 nan 8.240 nan 0.000 0.526 5 N N 0.755 119.587 118.700 0.221 0.000 2.412 5 N HA 0.039 6.305 4.740 2.543 0.000 0.184 5 N C 1.385 177.011 175.510 0.192 0.000 1.101 5 N CA 0.932 54.108 53.050 0.211 0.000 0.881 5 N CB 0.254 38.816 38.487 0.125 0.000 0.969 5 N HN 0.650 nan 8.380 nan 0.000 0.459 6 T N -2.667 111.990 114.554 0.171 0.000 3.044 6 T HA 0.148 6.024 4.350 2.543 0.000 0.260 6 T C 0.160 174.913 174.700 0.088 0.000 1.019 6 T CA -0.553 61.615 62.100 0.113 0.000 0.921 6 T CB -0.347 68.565 68.868 0.073 0.000 1.053 6 T HN -0.002 nan 8.240 nan 0.000 0.533 7 F N 3.650 123.564 119.950 -0.059 0.000 2.529 7 F HA 0.430 6.481 4.527 2.539 0.000 0.365 7 F C 0.381 175.970 175.800 -0.352 0.000 1.102 7 F CA -0.950 56.892 58.000 -0.263 0.000 1.271 7 F CB 0.514 39.260 39.000 -0.423 0.000 1.120 7 F HN -0.006 nan 8.300 nan 0.000 0.579 8 N N 5.623 123.885 118.700 -0.730 0.000 2.439 8 N HA 0.011 6.277 4.740 2.543 0.000 0.243 8 N C -0.004 175.329 175.510 -0.294 0.000 1.088 8 N CA 0.076 52.919 53.050 -0.344 0.000 0.940 8 N CB 0.002 38.349 38.487 -0.232 0.000 1.180 8 N HN 0.614 nan 8.380 nan 0.000 0.505 9 Y N 1.403 121.805 120.300 0.170 0.000 2.561 9 Y HA 0.116 6.192 4.550 2.543 0.000 0.291 9 Y C 1.847 177.807 175.900 0.101 0.000 1.141 9 Y CA 0.457 58.720 58.100 0.272 0.000 1.303 9 Y CB 0.225 38.904 38.460 0.365 0.000 1.015 9 Y HN 0.649 nan 8.280 nan 0.000 0.547 10 A N -0.844 122.043 122.820 0.111 0.000 2.415 10 A HA 0.261 6.107 4.320 2.543 0.000 0.248 10 A C 0.733 178.211 177.584 -0.177 0.000 1.299 10 A CA 0.420 52.439 52.037 -0.030 0.000 0.899 10 A CB -0.191 18.805 19.000 -0.006 0.000 0.997 10 A HN 0.162 nan 8.150 nan 0.000 0.506 11 T N -1.621 112.788 114.554 -0.242 0.000 2.896 11 T HA 0.555 6.431 4.350 2.543 0.000 0.297 11 T C -1.466 172.926 174.700 -0.513 0.000 1.108 11 T CA -0.433 61.432 62.100 -0.391 0.000 1.004 11 T CB 0.614 69.255 68.868 -0.378 0.000 1.159 11 T HN 0.129 nan 8.240 nan 0.000 0.499 12 Y N 3.047 123.209 120.300 -0.230 0.000 2.309 12 Y HA 0.432 6.508 4.550 2.544 0.000 0.327 12 Y C 1.339 176.976 175.900 -0.438 0.000 1.172 12 Y CA -0.203 57.786 58.100 -0.185 0.000 1.280 12 Y CB 0.613 39.070 38.460 -0.006 0.000 1.234 12 Y HN 0.527 nan 8.280 nan 0.000 0.512 13 H N -0.361 118.768 119.070 0.099 0.000 2.812 13 H HA 0.396 6.477 4.556 2.541 0.000 0.355 13 H C -0.169 175.111 175.328 -0.081 0.000 1.207 13 H CA -0.619 55.436 56.048 0.011 0.000 1.217 13 H CB 1.881 31.678 29.762 0.058 0.000 1.874 13 H HN 0.632 nan 8.280 nan 0.000 0.581 14 T N -1.487 112.999 114.554 -0.113 0.000 2.862 14 T HA 0.147 6.023 4.350 2.543 0.000 0.276 14 T C 1.365 176.000 174.700 -0.107 0.000 0.974 14 T CA -0.762 60.999 62.100 -0.564 0.000 0.966 14 T CB 1.022 69.594 68.868 -0.493 0.000 1.072 14 T HN 0.318 nan 8.240 nan 0.000 0.538 15 L N 0.592 121.722 121.223 -0.155 0.000 2.012 15 L HA -0.031 5.835 4.340 2.543 0.000 0.210 15 L C 2.105 178.845 176.870 -0.217 0.000 1.073 15 L CA 2.004 56.801 54.840 -0.071 0.000 0.748 15 L CB -1.022 40.947 42.059 -0.150 0.000 0.891 15 L HN 0.719 nan 8.230 nan 0.000 0.431 16 D N -0.312 120.004 120.400 -0.141 0.000 2.123 16 D HA -0.207 5.959 4.640 2.543 0.000 0.196 16 D C 2.058 178.402 176.300 0.073 0.000 0.992 16 D CA 1.627 55.611 54.000 -0.027 0.000 0.833 16 D CB -0.037 40.754 40.800 -0.014 0.000 0.954 16 D HN 0.557 nan 8.370 nan 0.000 0.455 17 E N 0.171 120.415 120.200 0.072 0.000 2.110 17 E HA -0.095 5.781 4.350 2.543 0.000 0.193 17 E C 2.355 179.088 176.600 0.222 0.000 0.988 17 E CA 0.421 56.908 56.400 0.145 0.000 0.804 17 E CB 0.053 29.845 29.700 0.153 0.000 0.745 17 E HN 0.332 nan 8.360 nan 0.000 0.458 18 I N 0.188 120.884 120.570 0.210 0.000 2.286 18 I HA -0.229 5.467 4.170 2.543 0.000 0.245 18 I C 1.987 178.335 176.117 0.386 0.000 1.104 18 I CA 0.800 62.246 61.300 0.245 0.000 1.397 18 I CB -0.156 37.962 38.000 0.198 0.000 1.072 18 I HN 0.105 nan 8.210 nan 0.000 0.417 19 Y N 1.128 121.517 120.300 0.149 0.000 2.293 19 Y HA -0.224 5.851 4.550 2.542 0.000 0.291 19 Y C 2.381 178.302 175.900 0.036 0.000 1.137 19 Y CA 0.682 58.852 58.100 0.117 0.000 1.202 19 Y CB -0.856 37.715 38.460 0.185 0.000 0.990 19 Y HN 0.244 nan 8.280 nan 0.000 0.537 20 D N -0.810 119.727 120.400 0.229 0.000 2.117 20 D HA -0.177 5.989 4.640 2.543 0.000 0.198 20 D C 2.135 178.466 176.300 0.051 0.000 0.982 20 D CA 0.830 54.897 54.000 0.112 0.000 0.828 20 D CB -0.660 40.210 40.800 0.117 0.000 0.967 20 D HN 0.303 nan 8.370 nan 0.000 0.464 21 F N 1.493 121.413 119.950 -0.049 0.000 2.120 21 F HA -0.218 5.837 4.527 2.546 0.000 0.300 21 F C 2.293 177.988 175.800 -0.175 0.000 1.095 21 F CA 1.354 59.230 58.000 -0.206 0.000 1.249 21 F CB -0.317 38.394 39.000 -0.483 0.000 0.995 21 F HN -0.159 nan 8.300 nan 0.000 0.480 22 M N 0.155 119.625 119.600 -0.217 0.000 2.080 22 M HA -0.252 5.754 4.480 2.543 0.000 0.260 22 M C 1.834 177.903 176.300 -0.385 0.000 1.068 22 M CA 2.078 57.175 55.300 -0.338 0.000 1.109 22 M CB -0.673 31.788 32.600 -0.232 0.000 1.342 22 M HN 0.092 nan 8.290 nan 0.000 0.405 23 D N 0.415 120.643 120.400 -0.286 0.000 2.144 23 D HA -0.082 6.084 4.640 2.543 0.000 0.200 23 D C 2.103 178.261 176.300 -0.236 0.000 0.978 23 D CA 1.161 55.016 54.000 -0.242 0.000 0.833 23 D CB -0.297 40.402 40.800 -0.168 0.000 0.961 23 D HN 0.365 nan 8.370 nan 0.000 0.470 24 L N 0.160 121.227 121.223 -0.260 0.000 2.017 24 L HA -0.164 5.701 4.340 2.543 0.000 0.208 24 L C 2.474 179.175 176.870 -0.281 0.000 1.073 24 L CA 0.523 55.222 54.840 -0.234 0.000 0.745 24 L CB -0.353 41.583 42.059 -0.206 0.000 0.894 24 L HN 0.055 nan 8.230 nan 0.000 0.432 25 L N -0.607 120.347 121.223 -0.449 0.000 2.046 25 L HA -0.162 5.703 4.340 2.543 0.000 0.208 25 L C 2.358 179.116 176.870 -0.187 0.000 1.077 25 L CA 1.505 56.141 54.840 -0.340 0.000 0.747 25 L CB -0.269 41.448 42.059 -0.571 0.000 0.896 25 L HN -0.080 nan 8.230 nan 0.000 0.432 26 V N -0.301 119.462 119.914 -0.251 0.000 2.358 26 V HA -0.268 5.378 4.120 2.543 0.000 0.246 26 V C 2.721 178.722 176.094 -0.155 0.000 1.047 26 V CA 1.548 63.727 62.300 -0.201 0.000 1.035 26 V CB -1.185 30.503 31.823 -0.225 0.000 0.658 26 V HN 0.584 nan 8.190 nan 0.000 0.452 27 A N -0.260 122.463 122.820 -0.163 0.000 1.902 27 A HA -0.230 5.616 4.320 2.543 0.000 0.217 27 A C 2.148 179.635 177.584 -0.162 0.000 1.181 27 A CA 1.840 53.793 52.037 -0.140 0.000 0.623 27 A CB -0.413 18.510 19.000 -0.127 0.000 0.818 27 A HN 0.633 nan 8.150 nan 0.000 0.443 28 E N -1.173 118.901 120.200 -0.210 0.000 2.216 28 E HA -0.066 5.810 4.350 2.543 0.000 0.192 28 E C -0.019 176.224 176.600 -0.595 0.000 0.988 28 E CA 0.745 56.923 56.400 -0.369 0.000 0.834 28 E CB -0.001 29.465 29.700 -0.389 0.000 0.772 28 E HN 0.698 nan 8.360 nan 0.000 0.479 29 H N -0.435 118.577 119.070 -0.095 0.000 2.535 29 H HA 0.123 6.205 4.556 2.544 0.000 0.232 29 H C -1.898 173.368 175.328 -0.103 0.000 1.405 29 H CA -1.377 54.625 56.048 -0.075 0.000 1.224 29 H CB 0.735 30.462 29.762 -0.057 0.000 1.763 29 H HN 0.124 nan 8.280 nan 0.000 0.529 30 P HA -0.168 nan 4.420 nan 0.000 0.219 30 P C 1.066 178.335 177.300 -0.052 0.000 1.146 30 P CA 1.134 64.198 63.100 -0.061 0.000 0.808 30 P CB 0.543 32.205 31.700 -0.064 0.000 0.779 31 Q N -1.345 118.439 119.800 -0.025 0.000 2.403 31 Q HA 0.116 5.981 4.340 2.543 0.000 0.203 31 Q C 1.742 177.706 176.000 -0.061 0.000 0.932 31 Q CA 0.314 56.098 55.803 -0.032 0.000 0.945 31 Q CB -0.074 28.661 28.738 -0.005 0.000 1.045 31 Q HN 0.308 nan 8.270 nan 0.000 0.511 32 L N -1.540 119.642 121.223 -0.067 0.000 2.694 32 L HA 0.222 6.088 4.340 2.543 0.000 0.228 32 L C -0.111 176.638 176.870 -0.201 0.000 1.048 32 L CA 0.441 55.207 54.840 -0.124 0.000 0.887 32 L CB 1.037 43.049 42.059 -0.077 0.000 1.265 32 L HN -0.218 nan 8.230 nan 0.000 0.492 33 V N 0.629 120.400 119.914 -0.238 0.000 2.604 33 V HA 0.762 6.408 4.120 2.543 0.000 0.305 33 V C -0.435 175.460 176.094 -0.332 0.000 1.043 33 V CA -0.168 61.856 62.300 -0.460 0.000 0.888 33 V CB 1.364 32.825 31.823 -0.603 0.000 0.995 33 V HN 0.337 nan 8.190 nan 0.000 0.429 34 S N 2.427 117.919 115.700 -0.348 0.000 2.569 34 S HA 0.707 6.702 4.470 2.543 0.000 0.280 34 S C -1.012 173.460 174.600 -0.215 0.000 1.111 34 S CA -0.979 57.089 58.200 -0.219 0.000 0.887 34 S CB 2.252 65.378 63.200 -0.124 0.000 1.095 34 S HN 0.723 nan 8.310 nan 0.000 0.476 35 K N 1.926 122.219 120.400 -0.179 0.000 2.265 35 K HA 0.554 6.400 4.320 2.543 0.000 0.267 35 K C -1.402 175.164 176.600 -0.056 0.000 0.994 35 K CA -0.670 55.507 56.287 -0.184 0.000 0.860 35 K CB 0.521 32.814 32.500 -0.345 0.000 1.099 35 K HN 0.710 nan 8.250 nan 0.000 0.448 36 L N 3.805 125.053 121.223 0.042 0.000 2.329 36 L HA 0.368 6.234 4.340 2.543 0.000 0.279 36 L C -0.226 176.765 176.870 0.201 0.000 1.014 36 L CA -0.861 54.060 54.840 0.135 0.000 0.814 36 L CB 1.833 44.002 42.059 0.183 0.000 1.257 36 L HN 0.629 nan 8.230 nan 0.000 0.424 37 Q N 3.555 123.478 119.800 0.205 0.000 2.368 37 Q HA 0.314 6.180 4.340 2.543 0.000 0.256 37 Q C 0.486 176.537 176.000 0.084 0.000 0.980 37 Q CA -0.393 55.497 55.803 0.146 0.000 0.887 37 Q CB 1.297 30.103 28.738 0.112 0.000 1.221 37 Q HN 0.799 nan 8.270 nan 0.000 0.458 38 I N 0.559 121.151 120.570 0.036 0.000 3.883 38 I HA 0.537 6.233 4.170 2.543 0.000 0.326 38 I C 0.533 176.684 176.117 0.057 0.000 1.283 38 I CA 0.147 61.485 61.300 0.063 0.000 1.161 38 I CB 0.286 38.281 38.000 -0.009 0.000 1.012 38 I HN 0.604 nan 8.210 nan 0.000 0.421 39 G N 1.227 110.033 108.800 0.011 0.000 2.333 39 G HA2 0.371 5.857 3.960 2.543 0.000 0.288 39 G HA3 0.371 5.857 3.960 2.543 0.000 0.288 39 G C -1.563 173.316 174.900 -0.035 0.000 1.286 39 G CA -1.143 43.959 45.100 0.002 0.000 0.865 39 G HN 0.198 nan 8.290 nan 0.000 0.506 40 R N 0.021 120.509 120.500 -0.021 0.000 2.686 40 R HA 0.675 6.541 4.340 2.543 0.000 0.286 40 R C 0.544 176.846 176.300 0.003 0.000 0.969 40 R CA -0.286 55.798 56.100 -0.026 0.000 0.898 40 R CB 2.043 32.327 30.300 -0.027 0.000 1.183 40 R HN 0.893 nan 8.270 nan 0.000 0.456 41 S N 1.026 116.741 115.700 0.025 0.000 2.606 41 S HA -0.059 5.936 4.470 2.543 0.000 0.257 41 S C 1.080 175.729 174.600 0.082 0.000 1.327 41 S CA -0.389 57.856 58.200 0.075 0.000 0.984 41 S CB 0.289 63.553 63.200 0.107 0.000 0.941 41 S HN 0.720 nan 8.310 nan 0.000 0.576 42 Y N 1.120 121.431 120.300 0.019 0.000 2.151 42 Y HA -0.125 5.950 4.550 2.543 0.000 0.284 42 Y C 1.968 177.877 175.900 0.014 0.000 1.166 42 Y CA 2.234 60.342 58.100 0.012 0.000 1.163 42 Y CB -0.376 38.093 38.460 0.015 0.000 0.974 42 Y HN 0.801 nan 8.280 nan 0.000 0.511 43 E N -0.645 119.572 120.200 0.029 0.000 2.403 43 E HA 0.175 6.051 4.350 2.543 0.000 0.187 43 E C 1.290 177.862 176.600 -0.046 0.000 1.073 43 E CA 0.417 56.791 56.400 -0.043 0.000 0.888 43 E CB -0.265 29.480 29.700 0.074 0.000 1.035 43 E HN 0.663 nan 8.360 nan 0.000 0.471 44 G N 2.239 111.005 108.800 -0.056 0.000 2.184 44 G HA2 -0.343 5.143 3.960 2.543 0.000 0.264 44 G HA3 -0.343 5.143 3.960 2.543 0.000 0.264 44 G C 0.276 175.175 174.900 -0.002 0.000 0.975 44 G CA -0.057 45.021 45.100 -0.037 0.000 0.642 44 G HN 0.226 nan 8.290 nan 0.000 0.536 45 R N 1.360 121.877 120.500 0.028 0.000 2.490 45 R HA 0.376 6.242 4.340 2.543 0.000 0.280 45 R C -2.101 174.197 176.300 -0.004 0.000 1.077 45 R CA -1.251 54.881 56.100 0.053 0.000 1.065 45 R CB 0.566 30.931 30.300 0.108 0.000 1.003 45 R HN 0.189 nan 8.270 nan 0.000 0.470 46 P HA 0.045 nan 4.420 nan 0.000 0.271 46 P C -0.487 176.547 177.300 -0.443 0.000 1.216 46 P CA 0.322 63.209 63.100 -0.355 0.000 0.776 46 P CB 0.652 31.971 31.700 -0.636 0.000 0.881 47 I N 3.697 124.042 120.570 -0.376 0.000 2.330 47 I HA 0.235 5.931 4.170 2.543 0.000 0.289 47 I C -0.156 175.798 176.117 -0.271 0.000 1.001 47 I CA -0.734 60.443 61.300 -0.205 0.000 1.193 47 I CB 0.376 38.351 38.000 -0.042 0.000 1.345 47 I HN 0.242 nan 8.210 nan 0.000 0.461 48 Y N 5.358 125.607 120.300 -0.085 0.000 2.360 48 Y HA 0.579 6.655 4.550 2.542 0.000 0.337 48 Y C 0.042 175.899 175.900 -0.072 0.000 1.039 48 Y CA -1.048 56.968 58.100 -0.140 0.000 1.109 48 Y CB 1.780 40.046 38.460 -0.324 0.000 1.201 48 Y HN 0.142 nan 8.280 nan 0.000 0.458 49 V N 5.016 125.008 119.914 0.129 0.000 2.588 49 V HA 0.386 6.032 4.120 2.543 0.000 0.304 49 V C -0.456 175.671 176.094 0.056 0.000 1.042 49 V CA -1.031 61.308 62.300 0.065 0.000 0.877 49 V CB 1.914 33.750 31.823 0.021 0.000 0.996 49 V HN 0.573 nan 8.190 nan 0.000 0.425 50 L N 4.767 126.019 121.223 0.047 0.000 2.276 50 L HA 0.527 6.393 4.340 2.543 0.000 0.286 50 L C 0.178 177.001 176.870 -0.079 0.000 1.061 50 L CA -0.260 54.535 54.840 -0.075 0.000 0.807 50 L CB 1.159 43.184 42.059 -0.058 0.000 1.177 50 L HN 0.569 nan 8.230 nan 0.000 0.429 51 K N 3.831 124.075 120.400 -0.259 0.000 2.265 51 K HA 0.436 6.282 4.320 2.543 0.000 0.267 51 K C -1.433 174.868 176.600 -0.497 0.000 0.994 51 K CA -0.499 55.563 56.287 -0.374 0.000 0.860 51 K CB 0.792 33.137 32.500 -0.258 0.000 1.099 51 K HN 0.230 nan 8.250 nan 0.000 0.448 52 F N 2.274 122.033 119.950 -0.318 0.000 2.388 52 F HA 0.355 6.410 4.527 2.546 0.000 0.358 52 F C 0.371 175.985 175.800 -0.310 0.000 1.122 52 F CA -0.367 57.489 58.000 -0.241 0.000 1.056 52 F CB 1.938 40.840 39.000 -0.165 0.000 1.155 52 F HN 0.389 nan 8.300 nan 0.000 0.461 53 S N 0.757 116.362 115.700 -0.158 0.000 2.537 53 S HA 0.439 6.435 4.470 2.543 0.000 0.270 53 S C 0.190 174.671 174.600 -0.198 0.000 1.142 53 S CA -0.303 57.793 58.200 -0.173 0.000 0.870 53 S CB 1.337 64.456 63.200 -0.135 0.000 1.112 53 S HN 0.704 nan 8.310 nan 0.000 0.466 54 T N 0.446 114.876 114.554 -0.206 0.000 3.092 54 T HA 0.632 6.508 4.350 2.543 0.000 0.258 54 T C 1.022 175.665 174.700 -0.095 0.000 1.031 54 T CA 0.578 62.562 62.100 -0.195 0.000 0.925 54 T CB -0.177 68.547 68.868 -0.240 0.000 1.036 54 T HN 1.621 nan 8.240 nan 0.000 0.544 55 G N -0.321 108.434 108.800 -0.075 0.000 2.278 55 G HA2 0.466 5.952 3.960 2.543 0.000 0.265 55 G HA3 0.466 5.952 3.960 2.543 0.000 0.265 55 G C 0.066 174.951 174.900 -0.025 0.000 1.329 55 G CA -0.176 44.900 45.100 -0.041 0.000 1.017 55 G HN 1.621 nan 8.290 nan 0.000 0.472 56 G N -1.455 107.336 108.800 -0.015 0.000 2.855 56 G HA2 0.344 5.830 3.960 2.543 0.000 0.352 56 G HA3 0.344 5.830 3.960 2.543 0.000 0.352 56 G C 0.143 175.041 174.900 -0.003 0.000 1.415 56 G CA 0.805 45.900 45.100 -0.008 0.000 0.871 56 G HN 2.165 nan 8.290 nan 0.000 0.543 57 S N 0.108 115.804 115.700 -0.006 0.000 2.566 57 S HA 0.524 6.520 4.470 2.543 0.000 0.324 57 S C 0.517 175.101 174.600 -0.027 0.000 1.081 57 S CA 0.445 58.637 58.200 -0.013 0.000 1.105 57 S CB 0.221 63.409 63.200 -0.019 0.000 0.981 57 S HN 1.620 nan 8.310 nan 0.000 0.464 58 N N 2.774 121.458 118.700 -0.028 0.000 2.688 58 N HA -0.162 6.104 4.740 2.543 0.000 0.258 58 N C -0.325 175.174 175.510 -0.020 0.000 1.016 58 N CA 0.693 53.688 53.050 -0.091 0.000 0.747 58 N CB -0.796 37.526 38.487 -0.275 0.000 0.895 58 N HN 0.655 nan 8.380 nan 0.000 0.543 59 R N 0.445 120.978 120.500 0.055 0.000 2.738 59 R HA 0.212 6.078 4.340 2.543 0.000 0.268 59 R C -2.016 174.347 176.300 0.105 0.000 1.062 59 R CA -1.246 54.889 56.100 0.058 0.000 1.158 59 R CB 0.174 30.498 30.300 0.040 0.000 1.046 59 R HN 0.112 nan 8.270 nan 0.000 0.493 60 P HA -0.101 nan 4.420 nan 0.000 0.263 60 P C -1.231 176.125 177.300 0.093 0.000 1.175 60 P CA 0.757 63.914 63.100 0.096 0.000 0.761 60 P CB 0.698 32.449 31.700 0.086 0.000 0.794 61 A N 3.539 126.378 122.820 0.032 0.000 2.430 61 A HA 0.796 6.642 4.320 2.543 0.000 0.300 61 A C -0.933 176.822 177.584 0.285 0.000 1.124 61 A CA -0.708 51.350 52.037 0.036 0.000 0.766 61 A CB 1.080 19.869 19.000 -0.352 0.000 1.328 61 A HN 0.433 nan 8.150 nan 0.000 0.424 62 I N 1.186 122.032 120.570 0.460 0.000 2.436 62 I HA 0.289 5.985 4.170 2.543 0.000 0.289 62 I C -0.826 175.747 176.117 0.760 0.000 1.010 62 I CA -0.272 61.364 61.300 0.559 0.000 1.098 62 I CB 1.520 39.716 38.000 0.327 0.000 1.266 62 I HN 0.770 nan 8.210 nan 0.000 0.434 63 W N 8.646 130.265 121.300 0.531 0.000 2.469 63 W HA 0.688 6.875 4.660 2.545 0.000 0.320 63 W C -1.813 174.745 176.519 0.065 0.000 1.086 63 W CA -0.716 56.770 57.345 0.234 0.000 1.211 63 W CB 1.344 30.593 29.460 -0.351 0.000 1.298 63 W HN 0.323 nan 8.180 nan 0.000 0.525 64 I N 5.687 125.824 120.570 -0.721 0.000 2.497 64 I HA 0.084 5.780 4.170 2.543 0.000 0.284 64 I C -1.043 174.652 176.117 -0.704 0.000 1.060 64 I CA -0.570 60.471 61.300 -0.432 0.000 1.071 64 I CB 1.892 39.894 38.000 0.003 0.000 1.216 64 I HN 0.341 nan 8.210 nan 0.000 0.442 65 D N 6.890 127.034 120.400 -0.428 0.000 2.248 65 D HA 0.765 6.931 4.640 2.543 0.000 0.246 65 D C -0.986 175.291 176.300 -0.040 0.000 1.027 65 D CA -0.451 53.446 54.000 -0.171 0.000 0.853 65 D CB 1.993 42.962 40.800 0.282 0.000 1.243 65 D HN 0.197 nan 8.370 nan 0.000 0.462 66 L N 0.970 122.159 121.223 -0.056 0.000 2.350 66 L HA 0.738 6.604 4.340 2.543 0.000 0.260 66 L C 1.083 177.913 176.870 -0.067 0.000 1.015 66 L CA -0.759 54.036 54.840 -0.075 0.000 0.821 66 L CB 2.075 44.068 42.059 -0.109 0.000 1.370 66 L HN 0.804 nan 8.230 nan 0.000 0.416 67 G N 0.740 109.496 108.800 -0.074 0.000 2.221 67 G HA2 -0.296 5.189 3.960 2.543 0.000 0.265 67 G HA3 -0.296 5.189 3.960 2.543 0.000 0.265 67 G C 0.765 175.676 174.900 0.018 0.000 1.041 67 G CA 0.779 45.864 45.100 -0.025 0.000 0.807 67 G HN 0.737 nan 8.290 nan 0.000 0.502 68 I N -0.862 119.676 120.570 -0.054 0.000 2.493 68 I HA 0.048 5.744 4.170 2.543 0.000 0.254 68 I C 1.079 177.215 176.117 0.033 0.000 1.160 68 I CA 0.715 62.014 61.300 -0.002 0.000 1.445 68 I CB 0.131 38.121 38.000 -0.017 0.000 1.086 68 I HN 0.429 nan 8.210 nan 0.000 0.433 69 H N -0.110 119.033 119.070 0.123 0.000 2.623 69 H HA 0.155 6.236 4.556 2.542 0.000 0.299 69 H C 1.535 176.957 175.328 0.157 0.000 1.052 69 H CA -0.040 56.086 56.048 0.131 0.000 1.231 69 H CB 1.064 30.919 29.762 0.154 0.000 1.389 69 H HN 0.193 nan 8.280 nan 0.000 0.469 70 S N 3.579 119.481 115.700 0.337 0.000 2.380 70 S HA -0.335 5.661 4.470 2.543 0.000 0.229 70 S C 1.985 176.890 174.600 0.508 0.000 1.043 70 S CA 1.511 59.983 58.200 0.453 0.000 1.038 70 S CB -0.177 63.350 63.200 0.546 0.000 0.872 70 S HN 0.767 nan 8.310 nan 0.000 0.456 71 R N 1.753 122.397 120.500 0.239 0.000 2.280 71 R HA 0.108 5.973 4.340 2.543 0.000 0.207 71 R C 0.452 176.806 176.300 0.089 0.000 1.043 71 R CA 1.036 57.148 56.100 0.021 0.000 1.006 71 R CB -0.616 29.503 30.300 -0.301 0.000 0.885 71 R HN 0.440 nan 8.270 nan 0.000 0.467 72 E N 1.043 121.402 120.200 0.264 0.000 2.515 72 E HA -0.047 5.829 4.350 2.543 0.000 0.315 72 E C -0.222 176.652 176.600 0.458 0.000 1.523 72 E CA -0.462 56.172 56.400 0.391 0.000 1.704 72 E CB -0.104 29.831 29.700 0.392 0.000 1.395 72 E HN 0.361 nan 8.360 nan 0.000 0.490 73 W N 0.408 121.797 121.300 0.148 0.000 2.313 73 W HA -0.226 5.957 4.660 2.538 0.000 0.293 73 W C 1.848 178.509 176.519 0.237 0.000 1.216 73 W CA 0.440 57.857 57.345 0.120 0.000 1.223 73 W CB -0.569 28.735 29.460 -0.259 0.000 1.138 73 W HN 0.422 nan 8.180 nan 0.000 0.535 74 I N 1.026 121.878 120.570 0.471 0.000 2.454 74 I HA -0.275 5.421 4.170 2.543 0.000 0.254 74 I C 2.529 178.784 176.117 0.230 0.000 1.156 74 I CA 2.382 63.929 61.300 0.411 0.000 1.433 74 I CB -0.850 37.340 38.000 0.316 0.000 1.082 74 I HN 0.042 nan 8.210 nan 0.000 0.432 75 T N -2.139 112.531 114.554 0.194 0.000 2.770 75 T HA -0.181 5.695 4.350 2.543 0.000 0.263 75 T C 1.824 176.506 174.700 -0.030 0.000 1.039 75 T CA 1.336 63.467 62.100 0.052 0.000 1.142 75 T CB -0.558 68.345 68.868 0.058 0.000 0.868 75 T HN 0.363 nan 8.240 nan 0.000 0.435 76 Q N 1.585 121.384 119.800 -0.002 0.000 2.124 76 Q HA 0.268 6.134 4.340 2.543 0.000 0.202 76 Q C 2.685 178.665 176.000 -0.032 0.000 0.977 76 Q CA 1.621 57.359 55.803 -0.108 0.000 0.850 76 Q CB -0.785 27.760 28.738 -0.322 0.000 0.901 76 Q HN 0.736 nan 8.270 nan 0.000 0.429 77 A N -0.117 122.765 122.820 0.104 0.000 1.933 77 A HA -0.181 5.665 4.320 2.543 0.000 0.218 77 A C 2.205 179.807 177.584 0.030 0.000 1.175 77 A CA 1.875 53.991 52.037 0.133 0.000 0.628 77 A CB -0.832 18.297 19.000 0.215 0.000 0.814 77 A HN 0.357 nan 8.150 nan 0.000 0.444 78 T N -0.462 114.046 114.554 -0.077 0.000 2.904 78 T HA 0.024 5.899 4.350 2.543 0.000 0.267 78 T C 1.930 176.352 174.700 -0.464 0.000 1.059 78 T CA 1.194 63.129 62.100 -0.275 0.000 1.137 78 T CB -0.424 68.189 68.868 -0.425 0.000 0.879 78 T HN 0.576 nan 8.240 nan 0.000 0.467 79 G N 1.020 109.600 108.800 -0.367 0.000 2.418 79 G HA2 -0.157 5.328 3.960 2.543 0.000 0.217 79 G HA3 -0.157 5.328 3.960 2.543 0.000 0.217 79 G C 1.676 176.478 174.900 -0.164 0.000 1.158 79 G CA 0.725 45.644 45.100 -0.301 0.000 0.771 79 G HN 0.421 nan 8.290 nan 0.000 0.545 80 V N -0.572 119.244 119.914 -0.163 0.000 2.343 80 V HA -0.151 5.495 4.120 2.543 0.000 0.247 80 V C 2.249 178.220 176.094 -0.205 0.000 1.051 80 V CA 1.830 63.925 62.300 -0.342 0.000 1.036 80 V CB -0.554 30.961 31.823 -0.513 0.000 0.654 80 V HN 0.621 nan 8.190 nan 0.000 0.451 81 W N -0.104 121.078 121.300 -0.196 0.000 2.358 81 W HA -0.181 6.024 4.660 2.575 0.000 0.303 81 W C 2.247 178.593 176.519 -0.287 0.000 1.208 81 W CA 1.450 58.673 57.345 -0.203 0.000 1.274 81 W CB -0.331 29.055 29.460 -0.122 0.000 1.138 81 W HN 0.209 nan 8.180 nan 0.000 0.515 82 F N 0.734 120.505 119.950 -0.299 0.000 2.095 82 F HA -0.228 5.819 4.527 2.533 0.000 0.298 82 F C 2.563 177.456 175.800 -1.511 0.000 1.104 82 F CA 1.655 59.107 58.000 -0.913 0.000 1.232 82 F CB -1.704 36.870 39.000 -0.710 0.000 0.987 82 F HN -0.009 nan 8.300 nan 0.000 0.475 83 A N -0.313 122.136 122.820 -0.619 0.000 1.892 83 A HA -0.297 5.549 4.320 2.543 0.000 0.218 83 A C 2.241 179.677 177.584 -0.247 0.000 1.188 83 A CA 2.356 54.216 52.037 -0.295 0.000 0.631 83 A CB -0.759 18.427 19.000 0.310 0.000 0.822 83 A HN 0.264 nan 8.150 nan 0.000 0.447 84 K N 0.123 120.377 120.400 -0.243 0.000 2.057 84 K HA -0.133 5.713 4.320 2.543 0.000 0.206 84 K C 1.961 178.204 176.600 -0.594 0.000 1.050 84 K CA 2.005 58.114 56.287 -0.298 0.000 0.935 84 K CB -0.266 31.994 32.500 -0.399 0.000 0.715 84 K HN 0.282 nan 8.250 nan 0.000 0.439 85 K N -0.209 119.587 120.400 -1.007 0.000 2.103 85 K HA -0.087 5.759 4.320 2.543 0.000 0.207 85 K C 1.759 177.909 176.600 -0.750 0.000 1.048 85 K CA 1.459 57.077 56.287 -1.116 0.000 0.930 85 K CB -0.456 31.032 32.500 -1.687 0.000 0.716 85 K HN 0.106 nan 8.250 nan 0.000 0.444 86 F N 0.891 120.353 119.950 -0.814 0.000 2.134 86 F HA -0.151 5.902 4.527 2.543 0.000 0.299 86 F C 2.488 178.228 175.800 -0.100 0.000 1.097 86 F CA 1.719 59.385 58.000 -0.558 0.000 1.264 86 F CB -1.702 36.892 39.000 -0.676 0.000 1.001 86 F HN 0.288 nan 8.300 nan 0.000 0.479 87 T N -2.606 111.939 114.554 -0.015 0.000 2.951 87 T HA -0.092 5.784 4.350 2.543 0.000 0.268 87 T C 1.616 176.227 174.700 -0.148 0.000 1.073 87 T CA 1.241 63.226 62.100 -0.192 0.000 1.134 87 T CB -0.327 68.137 68.868 -0.673 0.000 0.884 87 T HN 0.349 nan 8.240 nan 0.000 0.479 88 E N 0.988 121.093 120.200 -0.158 0.000 2.086 88 E HA -0.040 5.836 4.350 2.543 0.000 0.190 88 E C 1.640 178.224 176.600 -0.026 0.000 0.975 88 E CA 1.115 57.448 56.400 -0.111 0.000 0.813 88 E CB -0.027 29.545 29.700 -0.213 0.000 0.768 88 E HN 0.479 nan 8.360 nan 0.000 0.457 89 D N -0.366 120.030 120.400 -0.006 0.000 2.323 89 D HA -0.067 6.099 4.640 2.543 0.000 0.209 89 D C -0.085 176.413 176.300 0.331 0.000 0.973 89 D CA 0.262 54.340 54.000 0.130 0.000 0.874 89 D CB 0.006 40.846 40.800 0.066 0.000 0.930 89 D HN 0.064 nan 8.370 nan 0.000 0.521 90 Y N 0.740 121.214 120.300 0.291 0.000 2.605 90 Y HA 0.338 6.413 4.550 2.542 0.000 0.336 90 Y C 1.425 177.366 175.900 0.068 0.000 1.111 90 Y CA 0.614 58.810 58.100 0.159 0.000 1.422 90 Y CB 0.221 38.721 38.460 0.067 0.000 1.193 90 Y HN 0.154 nan 8.280 nan 0.000 0.526 91 G N 4.398 112.832 108.800 -0.610 0.000 2.175 91 G HA2 -0.232 5.254 3.960 2.543 0.000 0.244 91 G HA3 -0.232 5.254 3.960 2.543 0.000 0.244 91 G C 0.675 175.468 174.900 -0.178 0.000 0.982 91 G CA 0.485 45.304 45.100 -0.468 0.000 0.641 91 G HN 0.542 nan 8.290 nan 0.000 0.527 92 Q N -0.370 119.381 119.800 -0.081 0.000 2.631 92 Q HA 0.184 6.050 4.340 2.543 0.000 0.220 92 Q C 0.363 176.368 176.000 0.010 0.000 0.819 92 Q CA 0.757 56.548 55.803 -0.020 0.000 0.914 92 Q CB 0.130 28.875 28.738 0.011 0.000 1.248 92 Q HN 0.507 nan 8.270 nan 0.000 0.629 93 D N 2.275 122.716 120.400 0.068 0.000 2.316 93 D HA 0.150 6.316 4.640 2.543 0.000 0.245 93 D C -1.855 174.488 176.300 0.072 0.000 1.171 93 D CA -1.905 52.152 54.000 0.095 0.000 0.856 93 D CB 1.848 42.756 40.800 0.180 0.000 1.090 93 D HN -0.184 nan 8.370 nan 0.000 0.476 94 P HA -0.205 nan 4.420 nan 0.000 0.215 94 P C 1.307 178.615 177.300 0.014 0.000 1.157 94 P CA 0.950 64.050 63.100 -0.001 0.000 0.874 94 P CB 0.165 31.859 31.700 -0.009 0.000 0.790 95 S N -1.883 113.841 115.700 0.040 0.000 2.348 95 S HA -0.185 5.811 4.470 2.543 0.000 0.221 95 S C 1.817 176.473 174.600 0.094 0.000 1.033 95 S CA 1.041 59.266 58.200 0.041 0.000 1.010 95 S CB -1.105 62.109 63.200 0.023 0.000 0.891 95 S HN 0.004 nan 8.310 nan 0.000 0.442 96 F N 2.263 122.229 119.950 0.026 0.000 2.234 96 F HA 0.004 6.061 4.527 2.550 0.000 0.299 96 F C 2.337 178.193 175.800 0.094 0.000 1.087 96 F CA 1.849 59.895 58.000 0.078 0.000 1.340 96 F CB -1.009 38.108 39.000 0.194 0.000 1.031 96 F HN 0.191 nan 8.300 nan 0.000 0.500 97 T N 0.411 114.950 114.554 -0.025 0.000 2.788 97 T HA -0.123 5.753 4.350 2.543 0.000 0.268 97 T C 2.263 176.921 174.700 -0.069 0.000 1.044 97 T CA 1.276 63.316 62.100 -0.100 0.000 1.139 97 T CB -0.717 68.033 68.868 -0.197 0.000 0.867 97 T HN 0.339 nan 8.240 nan 0.000 0.454 98 A N 1.106 123.886 122.820 -0.067 0.000 1.902 98 A HA -0.003 5.843 4.320 2.543 0.000 0.217 98 A C 2.265 179.801 177.584 -0.080 0.000 1.181 98 A CA 1.110 53.114 52.037 -0.054 0.000 0.623 98 A CB -0.720 18.256 19.000 -0.041 0.000 0.818 98 A HN 0.511 nan 8.150 nan 0.000 0.443 99 I N -1.112 119.382 120.570 -0.126 0.000 2.142 99 I HA -0.225 5.471 4.170 2.543 0.000 0.240 99 I C 2.293 178.282 176.117 -0.213 0.000 1.078 99 I CA 1.090 62.301 61.300 -0.148 0.000 1.343 99 I CB -0.262 37.658 38.000 -0.133 0.000 1.046 99 I HN 0.270 nan 8.210 nan 0.000 0.405 100 L N 0.404 121.398 121.223 -0.381 0.000 2.275 100 L HA -0.173 5.692 4.340 2.543 0.000 0.215 100 L C 1.682 178.429 176.870 -0.204 0.000 1.119 100 L CA 1.751 56.359 54.840 -0.386 0.000 0.790 100 L CB -0.781 40.886 42.059 -0.654 0.000 0.919 100 L HN 0.190 nan 8.230 nan 0.000 0.443 101 D N -1.837 118.523 120.400 -0.068 0.000 2.347 101 D HA 0.003 6.169 4.640 2.543 0.000 0.215 101 D C 1.690 177.969 176.300 -0.035 0.000 0.976 101 D CA 0.727 54.723 54.000 -0.007 0.000 0.884 101 D CB 0.509 41.335 40.800 0.043 0.000 0.915 101 D HN 0.265 nan 8.370 nan 0.000 0.526 102 S N -1.177 114.491 115.700 -0.052 0.000 2.649 102 S HA 0.271 6.267 4.470 2.543 0.000 0.246 102 S C 0.639 175.223 174.600 -0.026 0.000 1.057 102 S CA -0.232 57.950 58.200 -0.032 0.000 1.051 102 S CB 1.459 64.647 63.200 -0.021 0.000 1.018 102 S HN 0.052 nan 8.310 nan 0.000 0.569 103 M N 1.238 120.808 119.600 -0.049 0.000 2.619 103 M HA 0.488 6.494 4.480 2.543 0.000 0.297 103 M C -1.767 174.501 176.300 -0.052 0.000 1.229 103 M CA -0.747 54.540 55.300 -0.021 0.000 0.860 103 M CB 1.886 34.485 32.600 -0.002 0.000 1.741 103 M HN -0.149 nan 8.290 nan 0.000 0.462 104 D N 1.364 121.767 120.400 0.005 0.000 2.228 104 D HA 0.687 6.852 4.640 2.543 0.000 0.247 104 D C -1.000 175.294 176.300 -0.010 0.000 0.995 104 D CA -0.146 53.824 54.000 -0.050 0.000 0.903 104 D CB 1.877 42.668 40.800 -0.015 0.000 1.205 104 D HN 0.385 nan 8.370 nan 0.000 0.459 105 I N 1.137 121.642 120.570 -0.108 0.000 2.465 105 I HA 0.328 6.024 4.170 2.543 0.000 0.291 105 I C -0.908 175.212 176.117 0.005 0.000 1.014 105 I CA -0.772 60.547 61.300 0.031 0.000 1.093 105 I CB 1.318 39.225 38.000 -0.155 0.000 1.267 105 I HN 0.071 nan 8.210 nan 0.000 0.431 106 F N 6.654 126.809 119.950 0.342 0.000 2.402 106 F HA 0.478 6.531 4.527 2.543 0.000 0.355 106 F C -0.385 175.415 175.800 0.000 0.000 1.123 106 F CA -0.654 57.527 58.000 0.302 0.000 1.021 106 F CB 1.580 40.923 39.000 0.571 0.000 1.160 106 F HN 0.207 nan 8.300 nan 0.000 0.451 107 L N 3.964 125.296 121.223 0.180 0.000 2.298 107 L HA 0.447 6.313 4.340 2.543 0.000 0.284 107 L C -0.461 176.359 176.870 -0.083 0.000 1.013 107 L CA -0.274 54.587 54.840 0.035 0.000 0.824 107 L CB 1.367 43.613 42.059 0.311 0.000 1.221 107 L HN 0.625 nan 8.230 nan 0.000 0.418 108 E N 4.708 124.729 120.200 -0.298 0.000 2.063 108 E HA 0.242 6.118 4.350 2.543 0.000 0.265 108 E C 0.525 177.082 176.600 -0.072 0.000 0.919 108 E CA -0.196 56.114 56.400 -0.150 0.000 0.756 108 E CB 0.750 30.358 29.700 -0.153 0.000 1.120 108 E HN 0.791 nan 8.360 nan 0.000 0.414 109 I N 3.112 123.680 120.570 -0.004 0.000 2.252 109 I HA -0.108 5.588 4.170 2.543 0.000 0.245 109 I C 0.387 176.464 176.117 -0.067 0.000 1.102 109 I CA 0.648 61.931 61.300 -0.029 0.000 1.385 109 I CB 0.363 38.372 38.000 0.015 0.000 1.064 109 I HN 0.318 nan 8.210 nan 0.000 0.414 110 V N 0.863 120.776 119.914 -0.002 0.000 2.320 110 V HA 0.131 5.777 4.120 2.543 0.000 0.268 110 V C 0.844 176.977 176.094 0.065 0.000 1.021 110 V CA -0.203 62.068 62.300 -0.048 0.000 0.813 110 V CB 0.562 32.355 31.823 -0.049 0.000 1.054 110 V HN 0.163 nan 8.190 nan 0.000 0.444 111 T N 1.133 115.727 114.554 0.066 0.000 2.915 111 T HA -0.105 5.771 4.350 2.543 0.000 0.269 111 T C 0.999 175.783 174.700 0.141 0.000 1.071 111 T CA 1.488 63.667 62.100 0.133 0.000 1.132 111 T CB -0.155 68.814 68.868 0.169 0.000 0.878 111 T HN 0.674 nan 8.240 nan 0.000 0.479 112 N N 1.089 119.873 118.700 0.140 0.000 2.844 112 N HA 0.144 6.410 4.740 2.543 0.000 0.268 112 N C -2.110 173.539 175.510 0.231 0.000 1.574 112 N CA -1.875 51.286 53.050 0.185 0.000 0.838 112 N CB 1.420 40.034 38.487 0.211 0.000 1.177 112 N HN 0.025 nan 8.380 nan 0.000 0.495 113 P HA -0.083 nan 4.420 nan 0.000 0.218 113 P C 0.267 177.731 177.300 0.275 0.000 1.149 113 P CA 1.072 64.321 63.100 0.248 0.000 0.817 113 P CB 0.488 32.318 31.700 0.217 0.000 0.785 114 D N 0.312 120.854 120.400 0.236 0.000 2.117 114 D HA -0.085 6.081 4.640 2.543 0.000 0.198 114 D C 2.394 178.859 176.300 0.276 0.000 0.982 114 D CA 1.686 55.816 54.000 0.217 0.000 0.828 114 D CB -1.166 39.744 40.800 0.183 0.000 0.967 114 D HN 0.203 nan 8.370 nan 0.000 0.464 115 G N -0.083 108.927 108.800 0.351 0.000 2.408 115 G HA2 -0.256 5.230 3.960 2.543 0.000 0.217 115 G HA3 -0.256 5.230 3.960 2.543 0.000 0.217 115 G C 1.448 176.687 174.900 0.566 0.000 1.150 115 G CA 0.132 45.536 45.100 0.508 0.000 0.776 115 G HN 0.175 nan 8.290 nan 0.000 0.542 116 F N 2.495 122.639 119.950 0.325 0.000 2.102 116 F HA 0.057 6.109 4.527 2.541 0.000 0.298 116 F C 2.802 178.816 175.800 0.358 0.000 1.105 116 F CA 1.044 59.238 58.000 0.324 0.000 1.239 116 F CB -0.513 38.609 39.000 0.202 0.000 0.991 116 F HN 0.226 nan 8.300 nan 0.000 0.474 117 A N -0.315 122.679 122.820 0.289 0.000 1.908 117 A HA -0.265 5.581 4.320 2.543 0.000 0.218 117 A C 2.195 179.883 177.584 0.174 0.000 1.181 117 A CA 1.754 53.872 52.037 0.136 0.000 0.627 117 A CB -1.665 17.413 19.000 0.130 0.000 0.818 117 A HN 0.466 nan 8.150 nan 0.000 0.445 118 F N 1.795 121.786 119.950 0.068 0.000 2.216 118 F HA -0.159 5.893 4.527 2.542 0.000 0.300 118 F C 2.725 178.553 175.800 0.047 0.000 1.085 118 F CA 2.155 60.149 58.000 -0.009 0.000 1.326 118 F CB -0.422 38.481 39.000 -0.162 0.000 1.027 118 F HN 0.369 nan 8.300 nan 0.000 0.497 119 T N -3.587 111.103 114.554 0.226 0.000 2.962 119 T HA -0.171 5.705 4.350 2.543 0.000 0.270 119 T C 1.871 176.575 174.700 0.007 0.000 1.088 119 T CA 1.507 63.689 62.100 0.136 0.000 1.127 119 T CB -0.618 68.460 68.868 0.350 0.000 0.883 119 T HN 0.405 nan 8.240 nan 0.000 0.493 120 H N 0.085 119.167 119.070 0.019 0.000 2.465 120 H HA 0.265 6.346 4.556 2.542 0.000 0.289 120 H C 2.562 177.835 175.328 -0.092 0.000 1.022 120 H CA 1.192 57.230 56.048 -0.016 0.000 1.340 120 H CB 0.296 29.953 29.762 -0.175 0.000 1.437 120 H HN 0.504 nan 8.280 nan 0.000 0.539 121 S N -0.421 115.245 115.700 -0.056 0.000 2.412 121 S HA -0.021 5.975 4.470 2.543 0.000 0.223 121 S C 1.637 176.063 174.600 -0.290 0.000 1.048 121 S CA 0.548 58.659 58.200 -0.149 0.000 0.954 121 S CB 0.455 63.578 63.200 -0.129 0.000 0.840 121 S HN 0.271 nan 8.310 nan 0.000 0.503 122 Q N -0.143 119.307 119.800 -0.584 0.000 2.459 122 Q HA 0.375 6.240 4.340 2.543 0.000 0.260 122 Q C -0.341 175.339 176.000 -0.535 0.000 0.828 122 Q CA 0.200 55.606 55.803 -0.662 0.000 0.987 122 Q CB 0.193 28.270 28.738 -1.102 0.000 1.216 122 Q HN 0.435 nan 8.270 nan 0.000 0.558 123 N N 0.729 119.079 118.700 -0.584 0.000 2.571 123 N HA 0.138 6.404 4.740 2.543 0.000 0.286 123 N C 0.100 175.568 175.510 -0.070 0.000 1.138 123 N CA 0.030 52.964 53.050 -0.193 0.000 0.859 123 N CB 1.561 40.084 38.487 0.060 0.000 1.414 123 N HN -0.147 nan 8.380 nan 0.000 0.529 124 R N 3.201 123.615 120.500 -0.144 0.000 2.159 124 R HA 0.124 5.990 4.340 2.543 0.000 0.237 124 R C 0.675 176.836 176.300 -0.231 0.000 1.131 124 R CA 1.566 57.504 56.100 -0.271 0.000 0.982 124 R CB -0.169 29.897 30.300 -0.390 0.000 0.868 124 R HN 0.677 nan 8.270 nan 0.000 0.453 125 L N -0.047 121.125 121.223 -0.085 0.000 2.741 125 L HA 0.201 6.066 4.340 2.543 0.000 0.237 125 L C 0.256 177.128 176.870 0.004 0.000 1.178 125 L CA -0.703 54.081 54.840 -0.093 0.000 0.973 125 L CB -0.161 41.859 42.059 -0.064 0.000 1.255 125 L HN 0.227 nan 8.230 nan 0.000 0.498 126 W N 2.947 124.249 121.300 0.002 0.000 2.210 126 W HA 0.047 6.233 4.660 2.542 0.000 0.330 126 W C 0.943 177.494 176.519 0.052 0.000 1.334 126 W CA 0.125 57.532 57.345 0.105 0.000 1.227 126 W CB 0.809 30.486 29.460 0.362 0.000 1.178 126 W HN 0.315 nan 8.180 nan 0.000 0.560 127 R N 2.577 122.694 120.500 -0.638 0.000 2.412 127 R HA 0.203 6.069 4.340 2.543 0.000 0.212 127 R C 0.166 176.309 176.300 -0.260 0.000 0.878 127 R CA -0.229 55.661 56.100 -0.350 0.000 1.022 127 R CB 0.223 30.278 30.300 -0.409 0.000 1.265 127 R HN 0.217 nan 8.270 nan 0.000 0.620 128 K N 1.653 121.655 120.400 -0.663 0.000 2.318 128 K HA 0.160 6.006 4.320 2.543 0.000 0.243 128 K C 0.323 177.054 176.600 0.219 0.000 1.047 128 K CA 0.166 56.338 56.287 -0.192 0.000 0.937 128 K CB 0.617 32.949 32.500 -0.280 0.000 1.225 128 K HN 0.123 nan 8.250 nan 0.000 0.506 129 T N -1.040 113.652 114.554 0.230 0.000 2.801 129 T HA 0.216 6.092 4.350 2.543 0.000 0.324 129 T C 0.764 175.643 174.700 0.299 0.000 1.088 129 T CA -0.517 61.730 62.100 0.245 0.000 0.975 129 T CB 0.464 69.395 68.868 0.106 0.000 1.316 129 T HN 0.329 nan 8.240 nan 0.000 0.533 130 R N 0.488 121.051 120.500 0.105 0.000 2.629 130 R HA 0.269 6.135 4.340 2.543 0.000 0.386 130 R C 0.434 176.588 176.300 -0.244 0.000 1.071 130 R CA -0.253 55.816 56.100 -0.052 0.000 1.104 130 R CB -0.160 30.085 30.300 -0.092 0.000 1.370 130 R HN 0.846 nan 8.270 nan 0.000 0.574 131 S N -0.432 115.006 115.700 -0.436 0.000 2.564 131 S HA 0.383 6.379 4.470 2.543 0.000 0.278 131 S C 0.516 174.740 174.600 -0.628 0.000 1.333 131 S CA -0.490 57.032 58.200 -1.130 0.000 1.048 131 S CB 1.764 64.505 63.200 -0.765 0.000 0.900 131 S HN -0.085 nan 8.310 nan 0.000 0.505 132 V N 2.143 121.673 119.914 -0.640 0.000 2.628 132 V HA 0.831 6.477 4.120 2.543 0.000 0.306 132 V C 0.351 176.403 176.094 -0.070 0.000 1.045 132 V CA -0.432 61.768 62.300 -0.167 0.000 0.905 132 V CB 1.788 33.616 31.823 0.007 0.000 0.997 132 V HN 1.138 nan 8.190 nan 0.000 0.436 133 T N 1.690 116.234 114.554 -0.016 0.000 2.853 133 T HA 0.494 6.370 4.350 2.543 0.000 0.311 133 T C 0.411 175.133 174.700 0.036 0.000 1.307 133 T CA 0.667 62.784 62.100 0.028 0.000 1.019 133 T CB 1.811 70.701 68.868 0.037 0.000 1.264 133 T HN 1.164 nan 8.240 nan 0.000 0.497 134 S N 1.878 117.609 115.700 0.053 0.000 4.101 134 S HA -0.233 5.763 4.470 2.543 0.000 0.538 134 S C 0.611 175.228 174.600 0.029 0.000 1.093 134 S CA 2.069 60.297 58.200 0.047 0.000 3.504 134 S CB -1.464 61.770 63.200 0.056 0.000 2.218 134 S HN 1.372 nan 8.310 nan 0.000 0.541 135 S N 0.812 116.524 115.700 0.020 0.000 2.475 135 S HA 0.604 6.600 4.470 2.543 0.000 0.249 135 S C -0.945 173.648 174.600 -0.010 0.000 1.298 135 S CA 0.509 58.713 58.200 0.007 0.000 1.125 135 S CB 0.139 63.344 63.200 0.009 0.000 1.054 135 S HN 0.923 nan 8.310 nan 0.000 0.484 136 S N 4.511 120.201 115.700 -0.018 0.000 2.582 136 S HA 0.325 6.321 4.470 2.543 0.000 0.287 136 S C 0.565 175.145 174.600 -0.035 0.000 1.146 136 S CA -0.722 57.453 58.200 -0.042 0.000 0.941 136 S CB 0.530 63.683 63.200 -0.077 0.000 1.115 136 S HN 0.580 nan 8.310 nan 0.000 0.458 137 L N 2.169 123.373 121.223 -0.032 0.000 2.056 137 L HA 0.041 5.907 4.340 2.543 0.000 0.207 137 L C 1.405 178.262 176.870 -0.022 0.000 1.078 137 L CA 0.663 55.490 54.840 -0.021 0.000 0.749 137 L CB -0.539 41.510 42.059 -0.015 0.000 0.901 137 L HN 0.576 nan 8.230 nan 0.000 0.433 138 c N -0.007 118.573 118.600 -0.033 0.000 2.745 138 c HA 0.265 6.361 4.570 2.543 0.000 0.387 138 c C 0.679 174.766 174.090 -0.006 0.000 1.312 138 c CA -0.595 55.727 56.329 -0.013 0.000 2.204 138 c CB 1.169 43.653 42.510 -0.043 0.000 2.686 138 c HN 0.185 nan 8.230 nan 0.000 0.705 139 V N 1.577 121.529 119.914 0.064 0.000 2.962 139 V HA 0.889 6.535 4.120 2.543 0.000 0.313 139 V C 0.084 176.314 176.094 0.226 0.000 1.099 139 V CA 1.006 63.342 62.300 0.060 0.000 0.971 139 V CB 1.509 33.295 31.823 -0.062 0.000 1.028 139 V HN 1.792 nan 8.190 nan 0.000 0.430 140 G N 3.078 111.965 108.800 0.145 0.000 2.716 140 G HA2 0.089 5.575 3.960 2.543 0.000 0.686 140 G HA3 0.089 5.575 3.960 2.543 0.000 0.686 140 G C -1.183 173.830 174.900 0.188 0.000 1.337 140 G CA -0.258 44.969 45.100 0.211 0.000 0.829 140 G HN 1.462 nan 8.290 nan 0.000 0.599 141 V N 1.456 121.441 119.914 0.118 0.000 2.823 141 V HA 0.569 6.214 4.120 2.543 0.000 0.312 141 V C -0.195 175.930 176.094 0.051 0.000 1.072 141 V CA -0.523 61.821 62.300 0.074 0.000 0.937 141 V CB 2.015 33.802 31.823 -0.060 0.000 1.013 141 V HN 0.967 nan 8.190 nan 0.000 0.430 142 D N 2.665 123.095 120.400 0.050 0.000 2.383 142 D HA 0.277 6.442 4.640 2.543 0.000 0.245 142 D C 1.045 177.453 176.300 0.180 0.000 1.263 142 D CA 0.321 54.403 54.000 0.136 0.000 0.936 142 D CB 1.563 42.441 40.800 0.130 0.000 1.053 142 D HN 0.661 nan 8.370 nan 0.000 0.507 143 A N 4.432 127.365 122.820 0.188 0.000 2.076 143 A HA -0.236 5.609 4.320 2.543 0.000 0.220 143 A C 1.802 179.587 177.584 0.335 0.000 1.160 143 A CA 1.006 53.138 52.037 0.159 0.000 0.653 143 A CB -0.288 18.792 19.000 0.133 0.000 0.801 143 A HN 0.543 nan 8.150 nan 0.000 0.455 144 N N -0.710 118.218 118.700 0.381 0.000 2.313 144 N HA 0.095 6.361 4.740 2.543 0.000 0.207 144 N C 0.853 176.618 175.510 0.425 0.000 1.141 144 N CA 0.185 53.513 53.050 0.463 0.000 0.830 144 N CB -0.130 38.530 38.487 0.289 0.000 1.008 144 N HN 0.448 nan 8.380 nan 0.000 0.481 145 R N -1.268 119.459 120.500 0.379 0.000 2.549 145 R HA 0.233 6.099 4.340 2.543 0.000 0.361 145 R C 0.627 177.109 176.300 0.303 0.000 0.969 145 R CA -0.068 56.203 56.100 0.286 0.000 1.158 145 R CB 0.179 30.592 30.300 0.187 0.000 1.456 145 R HN 0.162 nan 8.270 nan 0.000 0.540 146 N N -0.058 118.836 118.700 0.324 0.000 2.236 146 N HA 0.011 6.277 4.740 2.543 0.000 0.196 146 N C -0.480 175.075 175.510 0.075 0.000 1.114 146 N CA -0.071 53.102 53.050 0.206 0.000 0.859 146 N CB 0.437 38.893 38.487 -0.052 0.000 0.982 146 N HN 0.014 nan 8.380 nan 0.000 0.493 147 W N 1.381 122.724 121.300 0.073 0.000 2.161 147 W HA 0.140 6.327 4.660 2.544 0.000 0.344 147 W C 0.632 177.174 176.519 0.038 0.000 1.262 147 W CA -0.416 56.903 57.345 -0.043 0.000 1.270 147 W CB 0.212 29.657 29.460 -0.025 0.000 1.126 147 W HN -0.012 nan 8.180 nan 0.000 0.598 148 D N 1.655 122.164 120.400 0.182 0.000 2.608 148 D HA 0.385 6.551 4.640 2.543 0.000 0.224 148 D C -0.844 175.625 176.300 0.282 0.000 1.123 148 D CA 0.125 54.236 54.000 0.185 0.000 1.030 148 D CB -0.581 40.288 40.800 0.116 0.000 1.093 148 D HN 0.357 nan 8.370 nan 0.000 0.497 149 A N 1.377 124.299 122.820 0.169 0.000 2.768 149 A HA 0.581 6.427 4.320 2.543 0.000 0.298 149 A C 0.888 178.178 177.584 -0.490 0.000 1.159 149 A CA -0.316 51.678 52.037 -0.071 0.000 0.783 149 A CB 0.453 19.557 19.000 0.173 0.000 1.333 149 A HN 0.547 nan 8.150 nan 0.000 0.412 150 G N 0.911 109.272 108.800 -0.732 0.000 2.198 150 G HA2 -0.216 5.270 3.960 2.543 0.000 0.260 150 G HA3 -0.216 5.270 3.960 2.543 0.000 0.260 150 G C 0.131 174.883 174.900 -0.246 0.000 1.025 150 G CA 0.402 45.069 45.100 -0.722 0.000 0.769 150 G HN 1.794 nan 8.290 nan 0.000 0.507 151 F N 0.825 120.641 119.950 -0.223 0.000 2.623 151 F HA 0.364 6.417 4.527 2.542 0.000 0.383 151 F C 1.590 177.252 175.800 -0.230 0.000 1.077 151 F CA 1.596 59.489 58.000 -0.178 0.000 1.268 151 F CB 0.461 39.374 39.000 -0.144 0.000 1.053 151 F HN 1.137 nan 8.300 nan 0.000 0.571 152 G N 3.871 111.835 108.800 -1.394 0.000 2.212 152 G HA2 -0.309 5.177 3.960 2.543 0.000 0.266 152 G HA3 -0.309 5.177 3.960 2.543 0.000 0.266 152 G C 0.555 175.216 174.900 -0.399 0.000 0.978 152 G CA 0.352 44.779 45.100 -1.122 0.000 0.632 152 G HN 0.700 nan 8.290 nan 0.000 0.537 153 K N 0.627 120.875 120.400 -0.253 0.000 2.118 153 K HA 0.647 6.493 4.320 2.543 0.000 0.240 153 K C 1.103 177.674 176.600 -0.048 0.000 1.035 153 K CA -0.194 56.037 56.287 -0.094 0.000 0.899 153 K CB 0.552 33.034 32.500 -0.030 0.000 1.085 153 K HN 0.613 nan 8.250 nan 0.000 0.498 154 A N 0.149 122.963 122.820 -0.011 0.000 2.587 154 A HA 0.304 6.150 4.320 2.543 0.000 0.235 154 A C 1.016 178.600 177.584 0.000 0.000 1.044 154 A CA 1.115 53.148 52.037 -0.006 0.000 0.754 154 A CB -0.771 18.228 19.000 -0.001 0.000 0.968 154 A HN 0.894 nan 8.150 nan 0.000 0.509 155 G N -0.264 108.520 108.800 -0.026 0.000 2.159 155 G HA2 0.413 5.899 3.960 2.543 0.000 0.170 155 G HA3 0.413 5.899 3.960 2.543 0.000 0.170 155 G C 0.081 174.964 174.900 -0.028 0.000 1.007 155 G CA 0.397 45.474 45.100 -0.037 0.000 0.672 155 G HN 2.494 nan 8.290 nan 0.000 0.507 156 A N -1.058 121.753 122.820 -0.015 0.000 2.612 156 A HA 0.930 6.776 4.320 2.543 0.000 0.293 156 A C -0.320 177.272 177.584 0.013 0.000 1.075 156 A CA 0.498 52.547 52.037 0.021 0.000 0.680 156 A CB 1.228 20.277 19.000 0.082 0.000 1.279 156 A HN 1.670 nan 8.150 nan 0.000 0.411 157 S N -0.402 115.264 115.700 -0.056 0.000 2.549 157 S HA 0.549 6.545 4.470 2.543 0.000 0.297 157 S C 0.988 175.396 174.600 -0.321 0.000 1.115 157 S CA 0.274 58.409 58.200 -0.107 0.000 1.059 157 S CB 1.148 64.307 63.200 -0.069 0.000 1.046 157 S HN 1.763 nan 8.310 nan 0.000 0.506 158 S N 2.289 117.879 115.700 -0.184 0.000 2.556 158 S HA 0.187 6.182 4.470 2.543 0.000 0.216 158 S C 0.563 175.144 174.600 -0.031 0.000 0.970 158 S CA -0.268 57.840 58.200 -0.153 0.000 0.912 158 S CB -0.010 63.228 63.200 0.064 0.000 0.790 158 S HN 0.547 nan 8.310 nan 0.000 0.504 159 S N 2.656 118.290 115.700 -0.111 0.000 2.452 159 S HA 0.423 6.419 4.470 2.543 0.000 0.284 159 S C -1.898 172.336 174.600 -0.611 0.000 1.171 159 S CA -1.585 56.466 58.200 -0.249 0.000 1.064 159 S CB 0.973 64.078 63.200 -0.158 0.000 0.967 159 S HN 0.048 nan 8.310 nan 0.000 0.484 160 P HA -0.032 nan 4.420 nan 0.000 0.218 160 P C 0.769 177.711 177.300 -0.596 0.000 1.146 160 P CA 0.945 63.229 63.100 -1.360 0.000 0.813 160 P CB 0.045 31.300 31.700 -0.742 0.000 0.778 161 c N -2.090 116.306 118.600 -0.340 0.000 2.618 161 c HA 0.180 6.276 4.570 2.543 0.000 0.264 161 c C 1.515 175.531 174.090 -0.122 0.000 1.334 161 c CA -0.143 56.088 56.329 -0.164 0.000 1.731 161 c CB -1.499 40.945 42.510 -0.110 0.000 1.852 161 c HN 0.218 nan 8.230 nan 0.000 0.566 162 S N 0.968 116.583 115.700 -0.140 0.000 2.576 162 S HA 0.059 6.055 4.470 2.543 0.000 0.276 162 S C 1.178 175.733 174.600 -0.075 0.000 1.339 162 S CA -0.037 58.111 58.200 -0.086 0.000 1.039 162 S CB 0.509 63.669 63.200 -0.067 0.000 0.902 162 S HN 0.421 nan 8.310 nan 0.000 0.516 163 E N 1.896 122.036 120.200 -0.101 0.000 2.418 163 E HA -0.053 5.823 4.350 2.543 0.000 0.197 163 E C 1.242 177.770 176.600 -0.119 0.000 1.026 163 E CA 1.099 57.404 56.400 -0.158 0.000 0.862 163 E CB -0.115 29.487 29.700 -0.162 0.000 0.799 163 E HN 0.829 nan 8.360 nan 0.000 0.518 164 T N -2.243 112.275 114.554 -0.060 0.000 3.266 164 T HA 0.062 5.938 4.350 2.543 0.000 0.278 164 T C 0.143 174.849 174.700 0.011 0.000 1.010 164 T CA -0.696 61.389 62.100 -0.027 0.000 0.909 164 T CB -0.646 68.195 68.868 -0.045 0.000 1.122 164 T HN -0.072 nan 8.240 nan 0.000 0.536 165 Y N 4.341 124.560 120.300 -0.135 0.000 2.632 165 Y HA 0.165 6.240 4.550 2.543 0.000 0.329 165 Y C 1.299 177.133 175.900 -0.110 0.000 1.174 165 Y CA -0.721 57.261 58.100 -0.198 0.000 1.469 165 Y CB 0.494 38.858 38.460 -0.160 0.000 1.242 165 Y HN 0.508 nan 8.280 nan 0.000 0.540 166 H N 3.375 122.208 119.070 -0.396 0.000 2.548 166 H HA 0.440 6.522 4.556 2.543 0.000 0.265 166 H C 0.949 175.991 175.328 -0.477 0.000 0.969 166 H CA -0.352 55.471 56.048 -0.374 0.000 1.155 166 H CB -0.396 29.131 29.762 -0.392 0.000 1.394 166 H HN 0.899 nan 8.280 nan 0.000 0.570 167 G N 0.242 108.367 108.800 -1.126 0.000 2.663 167 G HA2 -0.253 5.233 3.960 2.543 0.000 0.686 167 G HA3 -0.253 5.233 3.960 2.543 0.000 0.686 167 G C 0.128 174.994 174.900 -0.056 0.000 1.288 167 G CA -0.290 44.391 45.100 -0.698 0.000 0.836 167 G HN 0.263 nan 8.290 nan 0.000 0.584 168 K N -0.373 120.011 120.400 -0.026 0.000 2.026 168 K HA 0.166 6.012 4.320 2.543 0.000 0.208 168 K C 1.027 177.773 176.600 0.243 0.000 1.048 168 K CA 2.588 58.971 56.287 0.160 0.000 0.929 168 K CB -0.282 32.290 32.500 0.121 0.000 0.713 168 K HN 1.034 nan 8.250 nan 0.000 0.439 169 Y N -3.714 116.558 120.300 -0.046 0.000 2.670 169 Y HA 0.686 6.762 4.550 2.543 0.000 0.334 169 Y C -0.978 174.268 175.900 -1.091 0.000 1.185 169 Y CA -2.559 55.244 58.100 -0.495 0.000 1.053 169 Y CB 0.679 38.971 38.460 -0.281 0.000 1.298 169 Y HN -0.111 nan 8.280 nan 0.000 0.459 170 A N 1.722 123.645 122.820 -1.494 0.000 2.546 170 A HA 0.230 6.076 4.320 2.543 0.000 0.243 170 A C 0.424 177.734 177.584 -0.457 0.000 1.063 170 A CA 0.671 52.047 52.037 -1.102 0.000 0.757 170 A CB -1.314 17.265 19.000 -0.701 0.000 0.991 170 A HN 1.060 nan 8.150 nan 0.000 0.503 171 N N 0.487 118.914 118.700 -0.456 0.000 2.782 171 N HA -0.259 6.007 4.740 2.543 0.000 0.251 171 N C 1.108 176.424 175.510 -0.324 0.000 1.101 171 N CA 0.689 53.501 53.050 -0.397 0.000 0.764 171 N CB -1.353 36.954 38.487 -0.300 0.000 1.122 171 N HN 0.973 nan 8.380 nan 0.000 0.561 172 S N -0.608 114.783 115.700 -0.515 0.000 2.423 172 S HA -0.098 5.898 4.470 2.543 0.000 0.231 172 S C 0.624 175.020 174.600 -0.339 0.000 1.014 172 S CA 0.706 58.497 58.200 -0.681 0.000 0.965 172 S CB 0.234 62.720 63.200 -1.189 0.000 0.785 172 S HN 0.201 nan 8.310 nan 0.000 0.495 173 E N 1.571 121.592 120.200 -0.297 0.000 2.223 173 E HA 0.214 6.090 4.350 2.543 0.000 0.282 173 E C 0.919 177.422 176.600 -0.162 0.000 1.046 173 E CA -0.171 56.118 56.400 -0.186 0.000 0.857 173 E CB 1.633 31.230 29.700 -0.171 0.000 1.055 173 E HN 0.105 nan 8.360 nan 0.000 0.409 174 V N 3.816 123.691 119.914 -0.065 0.000 2.568 174 V HA -0.295 5.351 4.120 2.543 0.000 0.253 174 V C 1.350 177.402 176.094 -0.070 0.000 1.072 174 V CA 2.038 64.309 62.300 -0.050 0.000 1.084 174 V CB -0.023 31.811 31.823 0.018 0.000 0.676 174 V HN 0.536 nan 8.190 nan 0.000 0.469 175 E N -0.312 119.857 120.200 -0.051 0.000 2.153 175 E HA -0.134 5.741 4.350 2.543 0.000 0.194 175 E C 2.018 178.543 176.600 -0.126 0.000 0.988 175 E CA 1.523 57.906 56.400 -0.029 0.000 0.811 175 E CB -0.238 29.481 29.700 0.031 0.000 0.746 175 E HN 0.566 nan 8.360 nan 0.000 0.466 176 V N 0.376 120.107 119.914 -0.306 0.000 2.426 176 V HA -0.117 5.528 4.120 2.543 0.000 0.242 176 V C 2.091 177.782 176.094 -0.672 0.000 1.036 176 V CA 1.226 63.104 62.300 -0.703 0.000 1.044 176 V CB -0.292 30.910 31.823 -1.036 0.000 0.688 176 V HN 0.092 nan 8.190 nan 0.000 0.462 177 K N 1.122 121.255 120.400 -0.446 0.000 2.103 177 K HA -0.133 5.712 4.320 2.543 0.000 0.207 177 K C 2.250 178.726 176.600 -0.206 0.000 1.048 177 K CA 1.881 57.974 56.287 -0.324 0.000 0.930 177 K CB -0.690 31.693 32.500 -0.195 0.000 0.716 177 K HN 0.406 nan 8.250 nan 0.000 0.444 178 S N 0.296 115.914 115.700 -0.136 0.000 2.382 178 S HA -0.079 5.917 4.470 2.543 0.000 0.228 178 S C 1.872 176.468 174.600 -0.007 0.000 1.027 178 S CA 1.449 59.630 58.200 -0.033 0.000 0.991 178 S CB -0.298 62.903 63.200 0.001 0.000 0.823 178 S HN 0.291 nan 8.310 nan 0.000 0.469 179 I N 0.785 121.302 120.570 -0.088 0.000 2.286 179 I HA -0.105 5.591 4.170 2.543 0.000 0.245 179 I C 2.176 178.206 176.117 -0.145 0.000 1.104 179 I CA 0.695 61.928 61.300 -0.112 0.000 1.397 179 I CB -0.471 37.509 38.000 -0.034 0.000 1.072 179 I HN 0.127 nan 8.210 nan 0.000 0.417 180 V N 1.131 120.862 119.914 -0.305 0.000 2.287 180 V HA -0.323 5.323 4.120 2.543 0.000 0.248 180 V C 2.104 178.211 176.094 0.021 0.000 1.053 180 V CA 2.141 64.251 62.300 -0.315 0.000 1.027 180 V CB -0.687 30.820 31.823 -0.527 0.000 0.646 180 V HN 0.418 nan 8.190 nan 0.000 0.447 181 D N -0.758 119.647 120.400 0.009 0.000 2.117 181 D HA -0.177 5.989 4.640 2.543 0.000 0.197 181 D C 1.895 178.282 176.300 0.144 0.000 0.987 181 D CA 1.321 55.368 54.000 0.079 0.000 0.829 181 D CB -0.341 40.498 40.800 0.064 0.000 0.961 181 D HN 0.463 nan 8.370 nan 0.000 0.460 182 F N 1.408 121.376 119.950 0.030 0.000 2.102 182 F HA -0.193 5.860 4.527 2.543 0.000 0.298 182 F C 2.258 178.136 175.800 0.131 0.000 1.105 182 F CA 1.013 59.060 58.000 0.079 0.000 1.239 182 F CB -0.205 38.839 39.000 0.072 0.000 0.991 182 F HN -0.229 nan 8.300 nan 0.000 0.474 183 V N 0.553 120.577 119.914 0.184 0.000 2.358 183 V HA -0.285 5.361 4.120 2.543 0.000 0.246 183 V C 2.366 178.603 176.094 0.239 0.000 1.047 183 V CA 2.047 64.431 62.300 0.140 0.000 1.035 183 V CB -0.649 31.195 31.823 0.035 0.000 0.658 183 V HN 0.261 nan 8.190 nan 0.000 0.452 184 K N -0.258 120.281 120.400 0.231 0.000 2.025 184 K HA -0.176 5.670 4.320 2.543 0.000 0.207 184 K C 1.955 178.620 176.600 0.109 0.000 1.049 184 K CA 1.665 58.061 56.287 0.181 0.000 0.933 184 K CB -0.325 32.289 32.500 0.191 0.000 0.714 184 K HN 0.427 nan 8.250 nan 0.000 0.438 185 D N -0.111 120.325 120.400 0.061 0.000 2.144 185 D HA -0.187 5.979 4.640 2.543 0.000 0.199 185 D C 1.858 178.136 176.300 -0.036 0.000 0.984 185 D CA 1.070 55.066 54.000 -0.006 0.000 0.834 185 D CB -0.293 40.478 40.800 -0.048 0.000 0.955 185 D HN 0.280 nan 8.370 nan 0.000 0.465 186 H N 0.361 119.340 119.070 -0.153 0.000 2.321 186 H HA -0.110 5.972 4.556 2.544 0.000 0.300 186 H C 1.568 176.864 175.328 -0.053 0.000 1.087 186 H CA 2.211 58.158 56.048 -0.169 0.000 1.319 186 H CB -0.156 29.503 29.762 -0.170 0.000 1.379 186 H HN 0.260 nan 8.280 nan 0.000 0.501 187 G N 0.712 109.670 108.800 0.264 0.000 2.196 187 G HA2 -0.341 5.144 3.960 2.543 0.000 0.268 187 G HA3 -0.341 5.144 3.960 2.543 0.000 0.268 187 G C 0.663 175.695 174.900 0.220 0.000 0.975 187 G CA 0.896 46.106 45.100 0.183 0.000 0.648 187 G HN 0.572 nan 8.290 nan 0.000 0.538 188 N N -0.587 118.372 118.700 0.432 0.000 2.497 188 N HA 0.398 6.663 4.740 2.543 0.000 0.284 188 N C -0.463 175.138 175.510 0.152 0.000 1.459 188 N CA -0.583 52.621 53.050 0.257 0.000 0.899 188 N CB 0.023 38.603 38.487 0.154 0.000 1.316 188 N HN 0.151 nan 8.380 nan 0.000 0.500 189 F N 0.703 120.748 119.950 0.158 0.000 2.396 189 F HA 0.342 6.394 4.527 2.542 0.000 0.343 189 F C 1.620 177.527 175.800 0.180 0.000 1.104 189 F CA -0.223 57.855 58.000 0.131 0.000 1.161 189 F CB 1.405 40.484 39.000 0.131 0.000 1.146 189 F HN -0.117 nan 8.300 nan 0.000 0.522 190 K N 2.105 122.743 120.400 0.397 0.000 2.391 190 K HA 0.430 6.275 4.320 2.543 0.000 0.197 190 K C -0.109 176.780 176.600 0.483 0.000 1.087 190 K CA 0.243 56.748 56.287 0.363 0.000 1.012 190 K CB 0.775 33.466 32.500 0.318 0.000 0.925 190 K HN 0.506 nan 8.250 nan 0.000 0.547 191 A N 0.821 123.968 122.820 0.545 0.000 2.515 191 A HA 0.714 6.560 4.320 2.543 0.000 0.298 191 A C -1.837 176.144 177.584 0.663 0.000 1.059 191 A CA -0.581 51.812 52.037 0.593 0.000 0.698 191 A CB 1.227 20.541 19.000 0.523 0.000 1.289 191 A HN 0.099 nan 8.150 nan 0.000 0.404 192 F N 2.527 122.757 119.950 0.467 0.000 2.745 192 F HA 0.623 6.676 4.527 2.543 0.000 0.343 192 F C -1.528 174.576 175.800 0.506 0.000 1.196 192 F CA -0.629 57.661 58.000 0.483 0.000 1.021 192 F CB 1.182 40.351 39.000 0.282 0.000 1.297 192 F HN 0.464 nan 8.300 nan 0.000 0.486 193 L N 4.942 126.446 121.223 0.468 0.000 2.333 193 L HA 0.604 6.469 4.340 2.543 0.000 0.280 193 L C -0.344 176.750 176.870 0.374 0.000 1.004 193 L CA -0.736 54.413 54.840 0.516 0.000 0.820 193 L CB 1.913 44.270 42.059 0.498 0.000 1.247 193 L HN 0.422 nan 8.230 nan 0.000 0.416 194 S N 4.209 120.207 115.700 0.497 0.000 2.456 194 S HA 0.596 6.592 4.470 2.543 0.000 0.316 194 S C -0.271 174.619 174.600 0.482 0.000 1.089 194 S CA -0.547 57.913 58.200 0.434 0.000 1.101 194 S CB 1.281 64.799 63.200 0.530 0.000 0.995 194 S HN 0.278 nan 8.310 nan 0.000 0.468 195 I N 4.474 125.206 120.570 0.270 0.000 2.321 195 I HA 0.424 6.120 4.170 2.543 0.000 0.291 195 I C 0.553 176.726 176.117 0.093 0.000 0.998 195 I CA -0.242 61.209 61.300 0.251 0.000 1.227 195 I CB 0.289 38.335 38.000 0.078 0.000 1.368 195 I HN 0.628 nan 8.210 nan 0.000 0.466 196 H N 3.073 122.313 119.070 0.283 0.000 2.869 196 H HA 0.589 6.670 4.556 2.541 0.000 0.342 196 H C -0.383 175.129 175.328 0.307 0.000 1.250 196 H CA -0.645 55.579 56.048 0.293 0.000 1.217 196 H CB 2.529 32.474 29.762 0.304 0.000 1.917 196 H HN 0.566 nan 8.280 nan 0.000 0.586 197 S N 0.072 116.062 115.700 0.484 0.000 2.526 197 S HA 0.426 6.421 4.470 2.543 0.000 0.293 197 S C -1.021 173.813 174.600 0.391 0.000 1.092 197 S CA -0.616 57.840 58.200 0.427 0.000 0.980 197 S CB 1.564 65.031 63.200 0.445 0.000 1.048 197 S HN 0.827 nan 8.310 nan 0.000 0.483 198 Y N 2.180 122.547 120.300 0.111 0.000 2.585 198 Y HA -0.104 5.971 4.550 2.541 0.000 0.029 198 Y C 0.230 176.087 175.900 -0.072 0.000 1.781 198 Y CA 0.683 58.763 58.100 -0.033 0.000 1.362 198 Y CB -1.220 37.142 38.460 -0.163 0.000 2.012 198 Y HN 2.403 nan 8.280 nan 0.000 0.266 199 S N 0.615 116.317 115.700 0.003 0.000 3.857 199 S HA -0.164 5.832 4.470 2.543 0.000 0.140 199 S C -0.084 174.396 174.600 -0.200 0.000 0.889 199 S CA 0.284 58.405 58.200 -0.132 0.000 0.957 199 S CB -1.167 61.887 63.200 -0.244 0.000 0.735 199 S HN 1.741 nan 8.310 nan 0.000 0.714 200 Q N 1.376 120.987 119.800 -0.315 0.000 2.448 200 Q HA -0.099 5.767 4.340 2.543 0.000 0.357 200 Q C -0.919 174.597 176.000 -0.806 0.000 1.443 200 Q CA 1.288 56.526 55.803 -0.943 0.000 0.996 200 Q CB -1.573 26.691 28.738 -0.791 0.000 1.180 200 Q HN 0.787 nan 8.270 nan 0.000 0.338 201 L N 0.754 121.761 121.223 -0.359 0.000 2.393 201 L HA 0.772 6.638 4.340 2.543 0.000 0.260 201 L C -0.887 176.125 176.870 0.237 0.000 1.002 201 L CA -1.284 53.560 54.840 0.007 0.000 0.818 201 L CB 1.520 43.545 42.059 -0.057 0.000 1.369 201 L HN 0.171 nan 8.230 nan 0.000 0.412 202 L N 3.003 124.328 121.223 0.170 0.000 2.415 202 L HA 0.621 6.487 4.340 2.543 0.000 0.268 202 L C -1.303 175.591 176.870 0.041 0.000 0.984 202 L CA -0.040 54.763 54.840 -0.060 0.000 0.853 202 L CB 1.287 43.216 42.059 -0.218 0.000 1.215 202 L HN 0.402 nan 8.230 nan 0.000 0.419 203 L N 5.067 126.311 121.223 0.036 0.000 2.333 203 L HA 0.636 6.502 4.340 2.543 0.000 0.269 203 L C -0.902 176.030 176.870 0.104 0.000 1.010 203 L CA -0.970 53.856 54.840 -0.023 0.000 0.818 203 L CB 1.719 43.720 42.059 -0.097 0.000 1.306 203 L HN 0.589 nan 8.230 nan 0.000 0.430 204 Y N -0.158 120.146 120.300 0.007 0.000 2.587 204 Y HA 0.720 6.795 4.550 2.541 0.000 0.337 204 Y C -2.631 173.098 175.900 -0.287 0.000 1.065 204 Y CA -3.788 54.182 58.100 -0.217 0.000 1.126 204 Y CB -0.225 38.045 38.460 -0.317 0.000 1.279 204 Y HN 0.318 nan 8.280 nan 0.000 0.489 205 P HA -0.196 nan 4.420 nan 0.000 0.267 205 P C -1.649 175.438 177.300 -0.354 0.000 1.145 205 P CA 1.420 64.244 63.100 -0.459 0.000 0.753 205 P CB -0.200 30.832 31.700 -1.112 0.000 0.748 206 Y N -0.345 119.870 120.300 -0.142 0.000 2.712 206 Y HA -0.073 6.003 4.550 2.544 0.000 0.033 206 Y C 1.231 177.051 175.900 -0.134 0.000 1.937 206 Y CA 0.676 58.671 58.100 -0.175 0.000 1.267 206 Y CB -2.059 36.220 38.460 -0.301 0.000 1.929 206 Y HN 0.628 nan 8.280 nan 0.000 0.282 207 G N 1.192 110.071 108.800 0.132 0.000 2.759 207 G HA2 0.045 5.531 3.960 2.543 0.000 0.208 207 G HA3 0.045 5.531 3.960 2.543 0.000 0.208 207 G C 0.863 175.836 174.900 0.122 0.000 1.076 207 G CA 0.477 45.639 45.100 0.103 0.000 0.789 207 G HN 0.702 nan 8.290 nan 0.000 0.546 208 Y N 0.759 121.095 120.300 0.060 0.000 2.519 208 Y HA 0.436 6.511 4.550 2.543 0.000 0.287 208 Y C 0.612 176.488 175.900 -0.039 0.000 1.128 208 Y CA 0.509 58.612 58.100 0.006 0.000 1.282 208 Y CB -0.032 38.423 38.460 -0.008 0.000 1.027 208 Y HN 0.009 nan 8.280 nan 0.000 0.551 209 T N -0.161 114.045 114.554 -0.580 0.000 2.900 209 T HA 0.292 6.168 4.350 2.543 0.000 0.303 209 T C 0.673 175.226 174.700 -0.246 0.000 1.142 209 T CA -0.053 61.767 62.100 -0.467 0.000 1.007 209 T CB 1.473 69.846 68.868 -0.824 0.000 1.156 209 T HN 0.271 nan 8.240 nan 0.000 0.490 210 T N 0.740 115.217 114.554 -0.129 0.000 3.148 210 T HA 0.135 6.011 4.350 2.543 0.000 0.253 210 T C 0.863 175.542 174.700 -0.034 0.000 1.134 210 T CA 0.104 62.169 62.100 -0.059 0.000 1.051 210 T CB -0.172 68.675 68.868 -0.035 0.000 0.959 210 T HN 0.663 nan 8.240 nan 0.000 0.525 211 Q N 1.888 121.652 119.800 -0.061 0.000 2.330 211 Q HA 0.159 6.025 4.340 2.543 0.000 0.279 211 Q C -0.355 175.712 176.000 0.111 0.000 1.024 211 Q CA -0.117 55.690 55.803 0.007 0.000 0.900 211 Q CB 0.428 29.145 28.738 -0.034 0.000 1.221 211 Q HN 0.342 nan 8.270 nan 0.000 0.396 212 S N 4.243 119.990 115.700 0.079 0.000 2.537 212 S HA 0.343 6.339 4.470 2.543 0.000 0.275 212 S C 0.244 174.871 174.600 0.046 0.000 1.272 212 S CA -0.919 57.315 58.200 0.056 0.000 1.050 212 S CB 0.170 63.388 63.200 0.029 0.000 0.961 212 S HN 0.559 nan 8.310 nan 0.000 0.496 213 I N 3.157 123.670 120.570 -0.094 0.000 2.836 213 I HA 0.321 6.017 4.170 2.543 0.000 0.285 213 I C -1.894 174.198 176.117 -0.042 0.000 1.174 213 I CA -1.663 59.538 61.300 -0.165 0.000 1.405 213 I CB 0.095 37.699 38.000 -0.660 0.000 1.385 213 I HN 0.399 nan 8.210 nan 0.000 0.594 214 P HA -0.112 nan 4.420 nan 0.000 0.219 214 P C 0.273 177.575 177.300 0.004 0.000 1.146 214 P CA 1.308 64.433 63.100 0.041 0.000 0.808 214 P CB 0.043 31.781 31.700 0.062 0.000 0.779 215 D N -1.128 119.270 120.400 -0.004 0.000 2.491 215 D HA 0.019 6.185 4.640 2.543 0.000 0.228 215 D C 1.462 177.659 176.300 -0.171 0.000 1.183 215 D CA -0.014 53.947 54.000 -0.064 0.000 0.827 215 D CB 0.124 40.901 40.800 -0.039 0.000 0.989 215 D HN 0.244 nan 8.370 nan 0.000 0.494 216 K N 0.812 121.108 120.400 -0.174 0.000 2.032 216 K HA -0.155 5.691 4.320 2.543 0.000 0.209 216 K C 1.598 178.070 176.600 -0.215 0.000 1.048 216 K CA 1.373 57.515 56.287 -0.241 0.000 0.927 216 K CB 0.146 32.584 32.500 -0.103 0.000 0.712 216 K HN -0.102 nan 8.250 nan 0.000 0.441 217 T N 0.938 115.432 114.554 -0.101 0.000 2.635 217 T HA -0.224 5.652 4.350 2.543 0.000 0.267 217 T C 1.717 176.381 174.700 -0.059 0.000 1.040 217 T CA 1.932 63.999 62.100 -0.055 0.000 1.156 217 T CB -0.283 68.575 68.868 -0.017 0.000 0.863 217 T HN 0.491 nan 8.240 nan 0.000 0.430 218 E N 0.619 120.789 120.200 -0.050 0.000 2.047 218 E HA -0.086 5.790 4.350 2.543 0.000 0.191 218 E C 2.241 178.835 176.600 -0.011 0.000 0.987 218 E CA 0.829 57.233 56.400 0.006 0.000 0.799 218 E CB -0.216 29.517 29.700 0.056 0.000 0.752 218 E HN 0.408 nan 8.360 nan 0.000 0.449 219 L N 1.301 122.447 121.223 -0.129 0.000 2.131 219 L HA -0.177 5.689 4.340 2.543 0.000 0.210 219 L C 2.703 179.448 176.870 -0.209 0.000 1.092 219 L CA 1.116 55.881 54.840 -0.124 0.000 0.759 219 L CB -0.852 40.902 42.059 -0.509 0.000 0.903 219 L HN 0.382 nan 8.230 nan 0.000 0.435 220 N N 0.309 118.766 118.700 -0.405 0.000 2.120 220 N HA -0.260 6.005 4.740 2.543 0.000 0.188 220 N C 1.960 177.479 175.510 0.015 0.000 1.024 220 N CA 1.466 54.449 53.050 -0.111 0.000 0.852 220 N CB 0.165 38.653 38.487 0.002 0.000 1.003 220 N HN 0.269 nan 8.380 nan 0.000 0.424 221 Q N 0.833 120.613 119.800 -0.033 0.000 2.123 221 Q HA 0.010 5.876 4.340 2.543 0.000 0.199 221 Q C 1.984 177.884 176.000 -0.167 0.000 0.966 221 Q CA 1.049 56.817 55.803 -0.058 0.000 0.845 221 Q CB -0.251 28.482 28.738 -0.008 0.000 0.907 221 Q HN 0.174 nan 8.270 nan 0.000 0.439 222 V N 0.759 120.566 119.914 -0.179 0.000 2.343 222 V HA -0.254 5.392 4.120 2.543 0.000 0.247 222 V C 2.273 178.115 176.094 -0.421 0.000 1.051 222 V CA 1.751 63.814 62.300 -0.395 0.000 1.036 222 V CB -1.238 30.447 31.823 -0.230 0.000 0.654 222 V HN 0.508 nan 8.190 nan 0.000 0.451 223 A N -0.187 122.456 122.820 -0.294 0.000 1.877 223 A HA -0.262 5.584 4.320 2.543 0.000 0.216 223 A C 2.338 179.530 177.584 -0.653 0.000 1.186 223 A CA 2.161 53.969 52.037 -0.382 0.000 0.620 223 A CB -0.502 18.520 19.000 0.036 0.000 0.822 223 A HN 0.523 nan 8.150 nan 0.000 0.443 224 K N -0.126 119.789 120.400 -0.808 0.000 2.032 224 K HA -0.147 5.699 4.320 2.543 0.000 0.209 224 K C 2.187 178.525 176.600 -0.437 0.000 1.048 224 K CA 1.809 57.562 56.287 -0.891 0.000 0.927 224 K CB -0.215 32.013 32.500 -0.453 0.000 0.712 224 K HN 0.428 nan 8.250 nan 0.000 0.441 225 S N 0.383 115.890 115.700 -0.322 0.000 2.383 225 S HA -0.103 5.893 4.470 2.543 0.000 0.227 225 S C 1.991 176.452 174.600 -0.232 0.000 1.026 225 S CA 1.054 59.123 58.200 -0.219 0.000 0.981 225 S CB -0.198 62.898 63.200 -0.172 0.000 0.818 225 S HN 0.527 nan 8.310 nan 0.000 0.472 226 A N 1.608 124.244 122.820 -0.306 0.000 1.898 226 A HA -0.059 5.786 4.320 2.543 0.000 0.216 226 A C 2.450 179.899 177.584 -0.226 0.000 1.181 226 A CA 1.703 53.582 52.037 -0.263 0.000 0.620 226 A CB -1.044 17.763 19.000 -0.321 0.000 0.819 226 A HN 0.528 nan 8.150 nan 0.000 0.442 227 V N -1.935 117.822 119.914 -0.263 0.000 2.427 227 V HA -0.214 5.432 4.120 2.543 0.000 0.248 227 V C 1.860 177.883 176.094 -0.118 0.000 1.051 227 V CA 2.251 64.438 62.300 -0.188 0.000 1.048 227 V CB -1.050 30.715 31.823 -0.097 0.000 0.666 227 V HN 0.607 nan 8.190 nan 0.000 0.456 228 E N 1.376 121.503 120.200 -0.122 0.000 2.106 228 E HA -0.055 5.821 4.350 2.543 0.000 0.192 228 E C 2.426 178.978 176.600 -0.081 0.000 0.984 228 E CA 1.261 57.617 56.400 -0.073 0.000 0.806 228 E CB -0.372 29.286 29.700 -0.069 0.000 0.750 228 E HN 0.715 nan 8.360 nan 0.000 0.458 229 A N 1.781 124.534 122.820 -0.112 0.000 1.877 229 A HA -0.165 5.681 4.320 2.543 0.000 0.216 229 A C 2.225 179.739 177.584 -0.116 0.000 1.186 229 A CA 1.038 53.005 52.037 -0.117 0.000 0.620 229 A CB -0.757 18.156 19.000 -0.145 0.000 0.822 229 A HN 0.271 nan 8.150 nan 0.000 0.443 230 L N -0.321 120.825 121.223 -0.129 0.000 2.012 230 L HA -0.229 5.637 4.340 2.543 0.000 0.210 230 L C 2.535 179.366 176.870 -0.066 0.000 1.073 230 L CA 2.498 57.266 54.840 -0.120 0.000 0.748 230 L CB -0.287 41.641 42.059 -0.218 0.000 0.891 230 L HN 0.506 nan 8.230 nan 0.000 0.431 231 K N -0.301 120.074 120.400 -0.042 0.000 2.147 231 K HA -0.182 5.664 4.320 2.543 0.000 0.205 231 K C 2.117 178.711 176.600 -0.010 0.000 1.049 231 K CA 1.449 57.746 56.287 0.017 0.000 0.936 231 K CB -0.153 32.371 32.500 0.041 0.000 0.722 231 K HN 0.576 nan 8.250 nan 0.000 0.446 232 S N 0.490 116.161 115.700 -0.047 0.000 2.465 232 S HA -0.161 5.835 4.470 2.543 0.000 0.241 232 S C 1.778 176.313 174.600 -0.109 0.000 1.000 232 S CA 0.883 59.045 58.200 -0.063 0.000 0.964 232 S CB -0.211 62.947 63.200 -0.070 0.000 0.763 232 S HN 0.306 nan 8.310 nan 0.000 0.512 233 L N -0.421 120.701 121.223 -0.168 0.000 2.121 233 L HA 0.325 6.191 4.340 2.543 0.000 0.200 233 L C 1.328 177.901 176.870 -0.495 0.000 1.077 233 L CA 1.561 56.169 54.840 -0.387 0.000 0.766 233 L CB -0.333 41.420 42.059 -0.510 0.000 0.931 233 L HN 0.326 nan 8.230 nan 0.000 0.452 234 Y N -1.095 119.219 120.300 0.022 0.000 2.527 234 Y HA 0.490 5.050 4.550 0.017 0.000 0.247 234 Y C 1.481 177.405 175.900 0.039 0.000 1.138 234 Y CA -0.202 57.916 58.100 0.029 0.000 1.228 234 Y CB 0.323 38.801 38.460 0.030 0.000 1.252 234 Y HN 0.181 nan 8.280 nan 0.000 0.531 235 G N 0.468 109.355 108.800 0.144 0.000 2.143 235 G HA2 -0.279 5.206 3.960 2.543 0.000 0.249 235 G HA3 -0.279 5.206 3.960 2.543 0.000 0.249 235 G C 0.165 175.150 174.900 0.141 0.000 0.981 235 G CA 0.327 45.497 45.100 0.117 0.000 0.665 235 G HN 0.224 nan 8.290 nan 0.000 0.528 236 T N 1.872 116.537 114.554 0.186 0.000 2.817 236 T HA 0.450 6.325 4.350 2.543 0.000 0.295 236 T C 0.631 175.485 174.700 0.258 0.000 0.958 236 T CA 0.765 63.000 62.100 0.225 0.000 1.157 236 T CB 1.130 70.175 68.868 0.297 0.000 0.898 236 T HN 0.313 nan 8.240 nan 0.000 0.536 237 S N 3.078 118.911 115.700 0.223 0.000 2.457 237 S HA 0.456 6.452 4.470 2.543 0.000 0.289 237 S C -0.800 173.969 174.600 0.282 0.000 1.163 237 S CA -0.629 57.705 58.200 0.223 0.000 1.078 237 S CB 0.247 63.524 63.200 0.128 0.000 0.987 237 S HN 0.521 nan 8.310 nan 0.000 0.482 238 Y N 1.529 121.885 120.300 0.094 0.000 2.487 238 Y HA 0.562 6.630 4.550 2.531 0.000 0.337 238 Y C 0.308 176.281 175.900 0.122 0.000 1.076 238 Y CA -1.006 57.155 58.100 0.102 0.000 1.115 238 Y CB 1.394 39.920 38.460 0.109 0.000 1.235 238 Y HN 0.445 nan 8.280 nan 0.000 0.468 239 K N 1.532 122.046 120.400 0.190 0.000 2.166 239 K HA 0.576 6.422 4.320 2.543 0.000 0.245 239 K C -1.728 174.989 176.600 0.196 0.000 0.967 239 K CA -0.499 55.855 56.287 0.112 0.000 0.863 239 K CB 1.091 33.574 32.500 -0.029 0.000 1.107 239 K HN 0.537 nan 8.250 nan 0.000 0.436 240 Y N -1.365 118.942 120.300 0.013 0.000 2.597 240 Y HA 0.840 6.914 4.550 2.541 0.000 0.340 240 Y C -0.146 175.718 175.900 -0.060 0.000 1.097 240 Y CA -0.904 57.194 58.100 -0.004 0.000 1.037 240 Y CB 1.479 39.974 38.460 0.058 0.000 1.305 240 Y HN 0.701 nan 8.280 nan 0.000 0.463 241 G N 0.319 109.057 108.800 -0.103 0.000 2.356 241 G HA2 0.427 5.912 3.960 2.543 0.000 0.288 241 G HA3 0.427 5.912 3.960 2.543 0.000 0.288 241 G C -1.326 172.916 174.900 -1.095 0.000 1.302 241 G CA -0.579 44.241 45.100 -0.468 0.000 0.887 241 G HN 1.349 nan 8.290 nan 0.000 0.521 242 S N -0.734 114.334 115.700 -1.053 0.000 2.585 242 S HA 0.466 6.462 4.470 2.543 0.000 0.273 242 S C 1.703 176.060 174.600 -0.404 0.000 1.339 242 S CA 0.038 57.761 58.200 -0.795 0.000 1.028 242 S CB 0.946 63.935 63.200 -0.351 0.000 0.906 242 S HN 0.698 nan 8.310 nan 0.000 0.528 243 I N 1.465 121.872 120.570 -0.271 0.000 2.118 243 I HA -0.203 5.492 4.170 2.543 0.000 0.241 243 I C 2.408 178.446 176.117 -0.133 0.000 1.070 243 I CA 1.743 62.941 61.300 -0.171 0.000 1.327 243 I CB -0.389 37.565 38.000 -0.076 0.000 1.034 243 I HN 0.736 nan 8.210 nan 0.000 0.405 244 I N 0.667 121.191 120.570 -0.077 0.000 2.286 244 I HA -0.299 5.396 4.170 2.543 0.000 0.248 244 I C 2.576 178.659 176.117 -0.055 0.000 1.115 244 I CA 1.991 63.273 61.300 -0.030 0.000 1.392 244 I CB -0.049 37.944 38.000 -0.013 0.000 1.065 244 I HN 0.411 nan 8.210 nan 0.000 0.418 245 T N -3.959 110.536 114.554 -0.098 0.000 3.067 245 T HA 0.017 5.892 4.350 2.543 0.000 0.257 245 T C 1.513 176.139 174.700 -0.123 0.000 1.105 245 T CA 1.117 63.160 62.100 -0.096 0.000 1.104 245 T CB -0.236 68.573 68.868 -0.098 0.000 0.925 245 T HN 0.236 nan 8.240 nan 0.000 0.498 246 T N 1.577 116.030 114.554 -0.168 0.000 2.953 246 T HA 0.296 6.172 4.350 2.543 0.000 0.247 246 T C 1.501 176.082 174.700 -0.198 0.000 1.029 246 T CA 0.852 62.842 62.100 -0.184 0.000 1.144 246 T CB -0.038 68.701 68.868 -0.215 0.000 0.870 246 T HN 0.420 nan 8.240 nan 0.000 0.446 247 I N -0.840 119.570 120.570 -0.267 0.000 3.345 247 I HA 0.353 6.048 4.170 2.543 0.000 0.258 247 I C -0.158 175.768 176.117 -0.318 0.000 1.134 247 I CA -0.238 60.806 61.300 -0.427 0.000 1.457 247 I CB 0.098 37.616 38.000 -0.803 0.000 1.425 247 I HN 0.287 nan 8.210 nan 0.000 0.461 248 Y N -1.100 119.170 120.300 -0.051 0.000 2.970 248 Y HA 0.338 6.415 4.550 2.545 0.000 0.396 248 Y C -0.776 175.109 175.900 -0.024 0.000 1.171 248 Y CA -2.293 55.785 58.100 -0.036 0.000 1.197 248 Y CB -0.167 38.275 38.460 -0.031 0.000 1.550 248 Y HN 0.126 nan 8.280 nan 0.000 0.470 249 Q N 1.668 121.636 119.800 0.280 0.000 2.289 249 Q HA 0.621 6.487 4.340 2.543 0.000 0.273 249 Q C -0.935 175.185 176.000 0.200 0.000 1.029 249 Q CA 0.457 56.362 55.803 0.170 0.000 0.896 249 Q CB 0.519 29.301 28.738 0.072 0.000 1.182 249 Q HN 1.009 nan 8.270 nan 0.000 0.385 250 A N 3.386 126.333 122.820 0.213 0.000 2.402 250 A HA 0.544 6.390 4.320 2.543 0.000 0.291 250 A C -0.849 176.849 177.584 0.190 0.000 1.051 250 A CA -0.592 51.566 52.037 0.201 0.000 0.716 250 A CB 1.499 20.689 19.000 0.317 0.000 1.223 250 A HN 0.796 nan 8.150 nan 0.000 0.425 251 S N 1.009 116.794 115.700 0.142 0.000 2.722 251 S HA 0.745 6.741 4.470 2.543 0.000 0.292 251 S C 0.936 175.612 174.600 0.126 0.000 1.135 251 S CA 0.067 58.348 58.200 0.136 0.000 1.003 251 S CB 1.346 64.565 63.200 0.031 0.000 1.067 251 S HN 2.591 nan 8.310 nan 0.000 0.546 252 G N -0.082 108.793 108.800 0.124 0.000 2.225 252 G HA2 -0.062 5.424 3.960 2.543 0.000 0.267 252 G HA3 -0.062 5.424 3.960 2.543 0.000 0.267 252 G C 0.455 175.562 174.900 0.345 0.000 1.024 252 G CA -0.049 45.202 45.100 0.252 0.000 0.784 252 G HN 1.326 nan 8.290 nan 0.000 0.507 253 G N -0.441 108.499 108.800 0.234 0.000 2.444 253 G HA2 0.599 6.085 3.960 2.543 0.000 0.268 253 G HA3 0.599 6.085 3.960 2.543 0.000 0.268 253 G C 1.215 176.008 174.900 -0.178 0.000 1.203 253 G CA 0.798 45.958 45.100 0.100 0.000 0.835 253 G HN 1.256 nan 8.290 nan 0.000 0.543 254 S N 1.586 116.891 115.700 -0.659 0.000 2.370 254 S HA -0.224 5.772 4.470 2.543 0.000 0.226 254 S C 2.273 176.551 174.600 -0.536 0.000 1.033 254 S CA 1.572 59.029 58.200 -1.238 0.000 1.011 254 S CB -0.556 61.985 63.200 -1.098 0.000 0.852 254 S HN 0.868 nan 8.310 nan 0.000 0.457 255 I N -0.640 119.826 120.570 -0.173 0.000 2.928 255 I HA 0.054 5.750 4.170 2.543 0.000 0.266 255 I C 1.239 177.346 176.117 -0.016 0.000 1.234 255 I CA 1.203 62.451 61.300 -0.085 0.000 1.483 255 I CB -0.401 37.644 38.000 0.075 0.000 1.097 255 I HN -0.026 nan 8.210 nan 0.000 0.455 256 D N 0.958 121.421 120.400 0.104 0.000 2.149 256 D HA -0.158 6.008 4.640 2.543 0.000 0.201 256 D C 1.613 178.084 176.300 0.285 0.000 0.972 256 D CA 1.228 55.430 54.000 0.336 0.000 0.835 256 D CB -0.316 40.796 40.800 0.520 0.000 0.966 256 D HN 0.656 nan 8.370 nan 0.000 0.476 257 W N 2.095 123.391 121.300 -0.007 0.000 2.379 257 W HA -0.208 5.977 4.660 2.542 0.000 0.307 257 W C 2.537 178.970 176.519 -0.143 0.000 1.200 257 W CA 2.644 59.974 57.345 -0.024 0.000 1.297 257 W CB -0.394 29.092 29.460 0.044 0.000 1.140 257 W HN -0.004 nan 8.180 nan 0.000 0.507 258 S N -0.916 114.501 115.700 -0.472 0.000 2.368 258 S HA -0.319 5.676 4.470 2.543 0.000 0.224 258 S C 1.886 176.191 174.600 -0.492 0.000 1.029 258 S CA 1.315 59.011 58.200 -0.841 0.000 0.988 258 S CB -1.565 60.916 63.200 -1.198 0.000 0.838 258 S HN 0.465 nan 8.310 nan 0.000 0.462 259 Y N 3.282 123.371 120.300 -0.352 0.000 2.224 259 Y HA -0.031 6.045 4.550 2.543 0.000 0.289 259 Y C 1.893 177.664 175.900 -0.214 0.000 1.146 259 Y CA 1.720 59.669 58.100 -0.252 0.000 1.182 259 Y CB -0.609 37.706 38.460 -0.241 0.000 0.983 259 Y HN 0.226 nan 8.280 nan 0.000 0.524 260 N N -0.135 118.477 118.700 -0.146 0.000 2.512 260 N HA -0.101 6.165 4.740 2.543 0.000 0.183 260 N C 1.124 176.429 175.510 -0.341 0.000 1.073 260 N CA 0.718 53.672 53.050 -0.161 0.000 0.911 260 N CB -0.137 38.360 38.487 0.016 0.000 0.964 260 N HN 0.468 nan 8.380 nan 0.000 0.447 261 Q N -0.799 118.681 119.800 -0.533 0.000 2.425 261 Q HA 0.225 6.091 4.340 2.543 0.000 0.204 261 Q C 1.005 176.800 176.000 -0.341 0.000 0.933 261 Q CA 0.334 55.833 55.803 -0.508 0.000 0.939 261 Q CB 0.293 28.558 28.738 -0.789 0.000 1.044 261 Q HN 0.381 nan 8.270 nan 0.000 0.513 262 G N 0.990 109.562 108.800 -0.379 0.000 2.163 262 G HA2 -0.215 5.271 3.960 2.543 0.000 0.213 262 G HA3 -0.215 5.271 3.960 2.543 0.000 0.213 262 G C 0.114 174.848 174.900 -0.278 0.000 0.991 262 G CA -0.305 44.597 45.100 -0.330 0.000 0.653 262 G HN 0.320 nan 8.290 nan 0.000 0.518 263 I N 1.660 122.071 120.570 -0.264 0.000 2.278 263 I HA 0.166 5.862 4.170 2.543 0.000 0.296 263 I C 1.672 177.718 176.117 -0.119 0.000 1.121 263 I CA -0.100 61.148 61.300 -0.087 0.000 1.267 263 I CB 1.025 39.034 38.000 0.015 0.000 1.447 263 I HN 0.182 nan 8.210 nan 0.000 0.509 264 K N 5.139 125.431 120.400 -0.180 0.000 2.020 264 K HA -0.183 5.662 4.320 2.543 0.000 0.212 264 K C 0.166 176.619 176.600 -0.245 0.000 1.050 264 K CA 1.706 57.818 56.287 -0.291 0.000 0.929 264 K CB 0.019 32.209 32.500 -0.518 0.000 0.714 264 K HN 0.430 nan 8.250 nan 0.000 0.443 265 Y N 1.385 121.788 120.300 0.173 0.000 2.636 265 Y HA 0.174 6.251 4.550 2.544 0.000 0.334 265 Y C -0.477 175.561 175.900 0.230 0.000 1.286 265 Y CA -0.352 57.887 58.100 0.231 0.000 1.688 265 Y CB 0.391 39.091 38.460 0.399 0.000 1.662 265 Y HN -0.123 nan 8.280 nan 0.000 0.465 266 S N 3.260 118.956 115.700 -0.007 0.000 2.438 266 S HA 0.681 6.676 4.470 2.543 0.000 0.316 266 S C -0.843 173.610 174.600 -0.246 0.000 1.084 266 S CA -0.523 57.729 58.200 0.087 0.000 1.107 266 S CB 0.304 63.547 63.200 0.073 0.000 0.981 266 S HN 0.314 nan 8.310 nan 0.000 0.466 267 F N 0.552 120.703 119.950 0.335 0.000 2.613 267 F HA 0.516 6.572 4.527 2.548 0.000 0.310 267 F C 0.299 176.283 175.800 0.308 0.000 1.085 267 F CA -0.724 57.423 58.000 0.245 0.000 0.945 267 F CB 2.236 41.342 39.000 0.176 0.000 1.298 267 F HN 0.219 nan 8.300 nan 0.000 0.455 268 T N 2.162 116.957 114.554 0.402 0.000 2.848 268 T HA 0.560 6.435 4.350 2.543 0.000 0.285 268 T C -1.253 173.643 174.700 0.325 0.000 0.995 268 T CA -0.481 61.862 62.100 0.405 0.000 0.970 268 T CB 0.686 69.706 68.868 0.253 0.000 0.976 268 T HN 0.184 nan 8.240 nan 0.000 0.441 269 F N 2.146 122.307 119.950 0.351 0.000 2.420 269 F HA 0.432 6.482 4.527 2.538 0.000 0.342 269 F C 0.859 176.864 175.800 0.340 0.000 1.113 269 F CA -0.880 57.328 58.000 0.347 0.000 1.059 269 F CB 1.345 40.544 39.000 0.333 0.000 1.128 269 F HN 0.301 nan 8.300 nan 0.000 0.475 270 E N 4.967 125.435 120.200 0.448 0.000 2.102 270 E HA 0.310 6.185 4.350 2.543 0.000 0.263 270 E C -0.080 176.699 176.600 0.297 0.000 0.894 270 E CA -0.262 56.322 56.400 0.306 0.000 0.746 270 E CB 1.338 31.099 29.700 0.102 0.000 1.129 270 E HN 0.550 nan 8.360 nan 0.000 0.416 271 L N 1.336 122.776 121.223 0.362 0.000 2.416 271 L HA 0.234 6.100 4.340 2.543 0.000 0.212 271 L C 1.464 178.469 176.870 0.224 0.000 1.200 271 L CA -0.410 54.646 54.840 0.360 0.000 0.841 271 L CB 0.085 42.331 42.059 0.311 0.000 1.299 271 L HN 0.301 nan 8.230 nan 0.000 0.538 272 R N 1.003 121.645 120.500 0.237 0.000 2.655 272 R HA -0.122 5.744 4.340 2.543 0.000 0.266 272 R C -0.256 176.119 176.300 0.125 0.000 0.981 272 R CA 1.021 57.219 56.100 0.163 0.000 1.098 272 R CB -0.146 30.250 30.300 0.160 0.000 0.928 272 R HN 0.707 nan 8.270 nan 0.000 0.425 273 D N -0.732 119.715 120.400 0.079 0.000 10.607 273 D HA -0.125 6.041 4.640 2.543 0.000 0.316 273 D C -0.039 176.297 176.300 0.061 0.000 3.080 273 D CA 1.108 55.125 54.000 0.029 0.000 2.757 273 D CB 0.106 40.886 40.800 -0.032 0.000 1.188 273 D HN 0.724 nan 8.370 nan 0.000 0.920 274 T N 1.430 115.995 114.554 0.019 0.000 3.092 274 T HA 0.539 6.415 4.350 2.543 0.000 0.258 274 T C 1.314 176.055 174.700 0.069 0.000 1.031 274 T CA 1.182 63.325 62.100 0.071 0.000 0.925 274 T CB 0.731 69.602 68.868 0.006 0.000 1.036 274 T HN 1.143 nan 8.240 nan 0.000 0.544 275 G N 1.485 110.204 108.800 -0.133 0.000 2.672 275 G HA2 -0.160 5.326 3.960 2.543 0.000 0.197 275 G HA3 -0.160 5.326 3.960 2.543 0.000 0.197 275 G C 0.891 175.603 174.900 -0.313 0.000 0.995 275 G CA 0.217 45.172 45.100 -0.241 0.000 0.754 275 G HN 0.382 nan 8.290 nan 0.000 0.505 276 R N 0.295 120.610 120.500 -0.308 0.000 2.083 276 R HA 0.014 5.879 4.340 2.543 0.000 0.237 276 R C 1.780 177.687 176.300 -0.654 0.000 1.137 276 R CA 2.419 58.234 56.100 -0.475 0.000 0.951 276 R CB -0.531 29.458 30.300 -0.518 0.000 0.851 276 R HN 0.520 nan 8.270 nan 0.000 0.434 277 Y N -1.893 118.264 120.300 -0.239 0.000 2.467 277 Y HA 0.389 6.460 4.550 2.535 0.000 0.259 277 Y C 1.495 177.157 175.900 -0.397 0.000 1.084 277 Y CA 0.258 58.217 58.100 -0.235 0.000 1.275 277 Y CB 0.285 38.656 38.460 -0.149 0.000 1.208 277 Y HN 0.330 nan 8.280 nan 0.000 0.511 278 G N 1.204 109.641 108.800 -0.605 0.000 2.596 278 G HA2 -0.393 5.093 3.960 2.543 0.000 0.304 278 G HA3 -0.393 5.093 3.960 2.543 0.000 0.304 278 G C 0.757 175.198 174.900 -0.765 0.000 1.189 278 G CA 0.815 45.087 45.100 -1.379 0.000 0.986 278 G HN 0.177 nan 8.290 nan 0.000 0.548 279 F N 1.064 120.894 119.950 -0.201 0.000 2.407 279 F HA 0.310 6.364 4.527 2.545 0.000 0.299 279 F C 2.119 177.835 175.800 -0.140 0.000 1.097 279 F CA 0.851 58.825 58.000 -0.043 0.000 1.422 279 F CB -0.103 38.888 39.000 -0.014 0.000 1.067 279 F HN 0.149 nan 8.300 nan 0.000 0.539 280 L N 1.409 122.623 121.223 -0.015 0.000 2.998 280 L HA 0.180 6.046 4.340 2.543 0.000 0.234 280 L C -0.162 176.685 176.870 -0.038 0.000 1.350 280 L CA -0.564 54.226 54.840 -0.083 0.000 1.202 280 L CB -0.515 41.501 42.059 -0.072 0.000 1.583 280 L HN -0.003 nan 8.230 nan 0.000 0.456 281 L N 2.444 123.675 121.223 0.014 0.000 2.513 281 L HA 0.229 6.095 4.340 2.543 0.000 0.272 281 L C -1.943 174.959 176.870 0.053 0.000 1.187 281 L CA -0.943 53.918 54.840 0.036 0.000 0.895 281 L CB 0.187 42.331 42.059 0.140 0.000 1.147 281 L HN 0.009 nan 8.230 nan 0.000 0.483 282 P HA 0.008 nan 4.420 nan 0.000 0.265 282 P C -0.057 177.250 177.300 0.011 0.000 1.187 282 P CA 0.304 63.314 63.100 -0.149 0.000 0.766 282 P CB 0.720 32.181 31.700 -0.398 0.000 0.820 283 A N 2.826 125.661 122.820 0.024 0.000 2.019 283 A HA -0.173 5.673 4.320 2.543 0.000 0.219 283 A C 2.013 179.482 177.584 -0.191 0.000 1.164 283 A CA 1.985 53.887 52.037 -0.225 0.000 0.644 283 A CB -1.494 17.364 19.000 -0.235 0.000 0.805 283 A HN 0.606 nan 8.150 nan 0.000 0.449 284 S N -0.662 114.960 115.700 -0.130 0.000 2.500 284 S HA -0.159 5.837 4.470 2.543 0.000 0.239 284 S C 1.461 175.986 174.600 -0.125 0.000 0.989 284 S CA 1.227 59.357 58.200 -0.117 0.000 0.951 284 S CB -0.312 62.827 63.200 -0.102 0.000 0.759 284 S HN 0.732 nan 8.310 nan 0.000 0.523 285 Q N -0.117 119.612 119.800 -0.119 0.000 2.282 285 Q HA 0.373 6.239 4.340 2.543 0.000 0.206 285 Q C 1.467 177.405 176.000 -0.104 0.000 0.878 285 Q CA -0.135 55.604 55.803 -0.107 0.000 0.944 285 Q CB -0.062 28.641 28.738 -0.060 0.000 1.100 285 Q HN 0.580 nan 8.270 nan 0.000 0.509 286 I N 0.607 121.096 120.570 -0.135 0.000 2.113 286 I HA -0.321 5.375 4.170 2.543 0.000 0.238 286 I C 2.117 178.110 176.117 -0.207 0.000 1.070 286 I CA 1.508 62.719 61.300 -0.149 0.000 1.332 286 I CB -0.187 37.678 38.000 -0.225 0.000 1.044 286 I HN 0.212 nan 8.210 nan 0.000 0.402 287 I N 0.515 120.961 120.570 -0.207 0.000 2.163 287 I HA -0.204 5.492 4.170 2.543 0.000 0.243 287 I C -0.460 175.447 176.117 -0.350 0.000 1.085 287 I CA 1.681 62.781 61.300 -0.332 0.000 1.347 287 I CB -1.570 36.365 38.000 -0.110 0.000 1.044 287 I HN 0.159 nan 8.210 nan 0.000 0.408 288 P HA -0.118 nan 4.420 nan 0.000 0.217 288 P C 1.635 178.906 177.300 -0.048 0.000 1.150 288 P CA 1.523 64.532 63.100 -0.151 0.000 0.832 288 P CB -0.074 31.362 31.700 -0.440 0.000 0.787 289 T N -0.646 113.848 114.554 -0.100 0.000 2.737 289 T HA -0.122 5.753 4.350 2.543 0.000 0.265 289 T C 1.893 176.542 174.700 -0.086 0.000 1.038 289 T CA 1.647 63.735 62.100 -0.020 0.000 1.144 289 T CB -0.946 67.927 68.868 0.009 0.000 0.866 289 T HN 0.029 nan 8.240 nan 0.000 0.434 290 A N 1.430 124.069 122.820 -0.301 0.000 1.902 290 A HA -0.177 5.669 4.320 2.543 0.000 0.217 290 A C 2.292 179.576 177.584 -0.501 0.000 1.181 290 A CA 1.595 53.364 52.037 -0.447 0.000 0.623 290 A CB -0.686 17.768 19.000 -0.909 0.000 0.818 290 A HN 0.554 nan 8.150 nan 0.000 0.443 291 Q N -0.269 119.102 119.800 -0.715 0.000 2.030 291 Q HA -0.252 5.614 4.340 2.543 0.000 0.204 291 Q C 2.142 178.159 176.000 0.027 0.000 0.986 291 Q CA 1.889 57.492 55.803 -0.334 0.000 0.843 291 Q CB -0.344 28.328 28.738 -0.109 0.000 0.904 291 Q HN 0.964 nan 8.270 nan 0.000 0.420 292 E N 0.053 120.283 120.200 0.050 0.000 2.106 292 E HA -0.146 5.730 4.350 2.543 0.000 0.192 292 E C 1.780 178.408 176.600 0.045 0.000 0.984 292 E CA 1.595 58.025 56.400 0.050 0.000 0.806 292 E CB -0.347 29.430 29.700 0.128 0.000 0.750 292 E HN 0.119 nan 8.360 nan 0.000 0.458 293 T N 0.856 115.470 114.554 0.099 0.000 2.788 293 T HA -0.191 5.685 4.350 2.543 0.000 0.268 293 T C 1.183 175.987 174.700 0.174 0.000 1.044 293 T CA 1.232 63.398 62.100 0.109 0.000 1.139 293 T CB -0.529 68.430 68.868 0.151 0.000 0.867 293 T HN 0.445 nan 8.240 nan 0.000 0.454 294 W N 1.873 123.210 121.300 0.062 0.000 2.338 294 W HA -0.131 6.046 4.660 2.529 0.000 0.304 294 W C 1.501 177.948 176.519 -0.120 0.000 1.212 294 W CA 0.689 57.966 57.345 -0.114 0.000 1.264 294 W CB -0.325 29.157 29.460 0.037 0.000 1.142 294 W HN 0.217 nan 8.180 nan 0.000 0.512 295 L N 0.785 121.856 121.223 -0.255 0.000 2.079 295 L HA -0.164 5.702 4.340 2.543 0.000 0.210 295 L C 2.776 179.444 176.870 -0.337 0.000 1.081 295 L CA 1.652 56.258 54.840 -0.390 0.000 0.752 295 L CB -1.600 40.337 42.059 -0.203 0.000 0.896 295 L HN 0.117 nan 8.230 nan 0.000 0.433 296 G N -0.566 108.120 108.800 -0.191 0.000 2.402 296 G HA2 -0.144 5.342 3.960 2.543 0.000 0.216 296 G HA3 -0.144 5.342 3.960 2.543 0.000 0.216 296 G C 1.610 176.468 174.900 -0.070 0.000 1.162 296 G CA 0.679 45.728 45.100 -0.086 0.000 0.777 296 G HN 0.174 nan 8.290 nan 0.000 0.539 297 V N 0.752 120.571 119.914 -0.159 0.000 2.358 297 V HA -0.104 5.542 4.120 2.543 0.000 0.246 297 V C 2.659 178.575 176.094 -0.296 0.000 1.047 297 V CA 1.515 63.731 62.300 -0.139 0.000 1.035 297 V CB -0.402 31.362 31.823 -0.097 0.000 0.658 297 V HN 0.345 nan 8.190 nan 0.000 0.452 298 L N 0.198 120.991 121.223 -0.717 0.000 2.042 298 L HA -0.162 5.704 4.340 2.543 0.000 0.210 298 L C 2.427 179.089 176.870 -0.347 0.000 1.076 298 L CA 2.456 56.849 54.840 -0.746 0.000 0.749 298 L CB -1.133 40.209 42.059 -1.196 0.000 0.893 298 L HN 0.351 nan 8.230 nan 0.000 0.432 299 T N 0.022 114.398 114.554 -0.296 0.000 2.720 299 T HA -0.189 5.687 4.350 2.543 0.000 0.268 299 T C 1.966 176.608 174.700 -0.096 0.000 1.037 299 T CA 2.144 64.148 62.100 -0.160 0.000 1.144 299 T CB -0.344 68.419 68.868 -0.175 0.000 0.864 299 T HN 0.360 nan 8.240 nan 0.000 0.444 300 I N 0.543 121.020 120.570 -0.153 0.000 2.252 300 I HA -0.157 5.539 4.170 2.543 0.000 0.245 300 I C 2.532 178.598 176.117 -0.085 0.000 1.102 300 I CA 1.250 62.459 61.300 -0.151 0.000 1.385 300 I CB -0.377 37.558 38.000 -0.108 0.000 1.064 300 I HN 0.247 nan 8.210 nan 0.000 0.414 301 M N 0.135 119.704 119.600 -0.052 0.000 2.108 301 M HA -0.237 5.769 4.480 2.543 0.000 0.261 301 M C 2.156 178.424 176.300 -0.053 0.000 1.066 301 M CA 1.876 57.162 55.300 -0.023 0.000 1.107 301 M CB -0.570 32.033 32.600 0.006 0.000 1.356 301 M HN 0.189 nan 8.290 nan 0.000 0.406 302 E N -0.544 119.623 120.200 -0.056 0.000 2.118 302 E HA -0.232 5.644 4.350 2.543 0.000 0.195 302 E C 1.746 178.279 176.600 -0.112 0.000 0.992 302 E CA 1.409 57.767 56.400 -0.070 0.000 0.804 302 E CB -0.297 29.359 29.700 -0.072 0.000 0.741 302 E HN 0.603 nan 8.360 nan 0.000 0.458 303 H N -0.624 118.318 119.070 -0.212 0.000 2.495 303 H HA 0.004 6.085 4.556 2.542 0.000 0.287 303 H C 1.965 177.044 175.328 -0.415 0.000 1.033 303 H CA 1.492 57.380 56.048 -0.267 0.000 1.307 303 H CB 0.121 29.704 29.762 -0.298 0.000 1.401 303 H HN 0.038 nan 8.280 nan 0.000 0.555 304 T N -0.811 113.543 114.554 -0.334 0.000 2.937 304 T HA -0.093 5.783 4.350 2.543 0.000 0.260 304 T C 2.211 176.892 174.700 -0.032 0.000 1.051 304 T CA 0.970 62.900 62.100 -0.283 0.000 1.141 304 T CB -0.378 68.420 68.868 -0.117 0.000 0.879 304 T HN 0.212 nan 8.240 nan 0.000 0.459 305 V N 2.511 122.401 119.914 -0.040 0.000 2.427 305 V HA -0.041 5.605 4.120 2.543 0.000 0.248 305 V C 1.014 177.102 176.094 -0.010 0.000 1.051 305 V CA 1.475 63.768 62.300 -0.012 0.000 1.048 305 V CB -0.378 31.427 31.823 -0.031 0.000 0.666 305 V HN 0.433 nan 8.190 nan 0.000 0.456 306 N N 1.482 120.160 118.700 -0.037 0.000 2.320 306 N HA 0.218 6.484 4.740 2.543 0.000 0.237 306 N C -0.403 175.112 175.510 0.009 0.000 1.129 306 N CA 0.059 53.092 53.050 -0.029 0.000 0.854 306 N CB 0.079 38.522 38.487 -0.073 0.000 1.083 306 N HN 0.581 nan 8.380 nan 0.000 0.504 307 N N 0.000 118.739 118.700 0.064 0.000 1.763 307 N HA 0.000 6.266 4.740 2.543 0.000 0.220 307 N CA 0.000 53.141 53.050 0.152 0.000 0.885 307 N CB 0.000 38.636 38.487 0.247 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667