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 3k2b_1_Q DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDIIA INDTGXGVKQ ASHLLKYDST DATA SEQUENCE LGIFDADVKP GETAISVDGK IIQVVSNRNP SLLPWKELGI DIVIEGTGVF DATA SEQUENCE VDREGAGKHI EAGAKKVIIT APKGDIPTYV VGVNADAYSH DEPIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE ALNIVPTSTG AAKAVALVLP NLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RDSAEKELKG ILDVCDEPLV SVDFRCSDFS TTIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NNWK 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.505 176.600 -0.158 0.000 0.988 0 K CA 0.000 56.225 56.287 -0.103 0.000 0.838 0 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 1 L N 2.413 123.517 121.223 -0.198 0.000 2.728 1 L HA 0.362 4.702 4.340 0.000 0.000 0.238 1 L C -0.703 175.991 176.870 -0.293 0.000 1.143 1 L CA 0.603 55.252 54.840 -0.319 0.000 0.937 1 L CB -0.082 41.736 42.059 -0.401 0.000 1.225 1 L HN 0.053 nan 8.230 nan 0.000 0.507 2 K N 0.137 120.424 120.400 -0.188 0.000 5.778 2 K HA -0.134 4.186 4.320 0.000 0.000 0.585 2 K C -0.841 175.648 176.600 -0.184 0.000 1.547 2 K CA 0.452 56.646 56.287 -0.155 0.000 1.421 2 K CB -0.990 31.428 32.500 -0.136 0.000 1.834 2 K HN 0.076 nan 8.250 nan 0.000 0.313 3 V N 1.454 121.280 119.914 -0.147 0.000 2.715 3 V HA 0.783 4.903 4.120 0.000 0.000 0.310 3 V C 0.039 176.006 176.094 -0.211 0.000 1.054 3 V CA -0.583 61.614 62.300 -0.173 0.000 0.928 3 V CB 1.987 33.765 31.823 -0.075 0.000 1.007 3 V HN 0.784 nan 8.190 nan 0.000 0.437 4 A N 4.197 126.803 122.820 -0.356 0.000 2.365 4 A HA 0.897 5.217 4.320 0.000 0.000 0.318 4 A C -0.961 176.427 177.584 -0.327 0.000 1.091 4 A CA -0.575 51.192 52.037 -0.449 0.000 0.763 4 A CB 1.056 19.398 19.000 -1.098 0.000 1.248 4 A HN 0.733 nan 8.150 nan 0.000 0.442 5 I N 1.992 122.476 120.570 -0.144 0.000 2.362 5 I HA 0.246 4.416 4.170 0.000 0.000 0.289 5 I C -0.409 175.742 176.117 0.058 0.000 0.994 5 I CA -0.521 60.746 61.300 -0.055 0.000 1.158 5 I CB 1.777 39.836 38.000 0.098 0.000 1.315 5 I HN 0.674 nan 8.210 nan 0.000 0.451 6 N N 5.038 123.772 118.700 0.056 0.000 2.621 6 N HA 0.572 5.312 4.740 0.000 0.000 0.237 6 N C -0.388 175.248 175.510 0.211 0.000 0.997 6 N CA -0.060 53.112 53.050 0.204 0.000 0.918 6 N CB 1.114 39.748 38.487 0.246 0.000 1.122 6 N HN 0.838 nan 8.380 nan 0.000 0.510 7 G N 2.739 111.683 108.800 0.239 0.000 2.768 7 G HA2 -0.160 3.800 3.960 0.000 0.000 0.666 7 G HA3 -0.160 3.800 3.960 0.000 0.000 0.666 7 G C -0.913 174.165 174.900 0.296 0.000 1.162 7 G CA -0.876 44.366 45.100 0.237 0.000 1.226 7 G HN 0.418 nan 8.290 nan 0.000 0.535 8 F N 3.311 123.320 119.950 0.099 0.000 2.660 8 F HA 0.533 5.060 4.527 0.000 0.000 0.342 8 F C 1.127 176.977 175.800 0.083 0.000 1.195 8 F CA -0.090 57.964 58.000 0.090 0.000 1.300 8 F CB 0.023 39.078 39.000 0.091 0.000 1.616 8 F HN 0.579 nan 8.300 nan 0.000 0.592 9 G N 1.476 110.328 108.800 0.087 0.000 2.736 9 G HA2 0.211 4.171 3.960 0.000 0.000 0.229 9 G HA3 0.211 4.171 3.960 0.000 0.000 0.229 9 G C 0.981 175.855 174.900 -0.043 0.000 1.380 9 G CA -0.486 44.630 45.100 0.026 0.000 1.040 9 G HN 0.123 nan 8.290 nan 0.000 0.568 10 R N -0.617 119.882 120.500 -0.001 0.000 2.122 10 R HA -0.134 4.207 4.340 0.000 0.000 0.236 10 R C 2.427 178.736 176.300 0.015 0.000 1.129 10 R CA 1.197 57.299 56.100 0.004 0.000 0.925 10 R CB -1.179 29.149 30.300 0.046 0.000 0.850 10 R HN 0.436 nan 8.270 nan 0.000 0.431 11 I N 0.238 120.847 120.570 0.064 0.000 2.163 11 I HA -0.158 4.012 4.170 0.000 0.000 0.243 11 I C 2.498 178.684 176.117 0.116 0.000 1.085 11 I CA 1.700 63.071 61.300 0.118 0.000 1.347 11 I CB -1.970 36.125 38.000 0.158 0.000 1.044 11 I HN 0.280 nan 8.210 nan 0.000 0.408 12 G N 1.081 109.932 108.800 0.085 0.000 2.491 12 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 12 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 12 G C 1.888 176.807 174.900 0.031 0.000 1.180 12 G CA 0.553 45.739 45.100 0.144 0.000 0.774 12 G HN 0.341 nan 8.290 nan 0.000 0.562 13 R N 0.097 120.389 120.500 -0.348 0.000 2.075 13 R HA 0.005 4.345 4.340 0.000 0.000 0.232 13 R C 2.395 178.555 176.300 -0.234 0.000 1.126 13 R CA 0.969 56.724 56.100 -0.574 0.000 0.963 13 R CB -0.438 29.441 30.300 -0.702 0.000 0.858 13 R HN 0.313 nan 8.270 nan 0.000 0.435 14 N N 0.581 119.223 118.700 -0.096 0.000 2.120 14 N HA -0.181 4.559 4.740 0.000 0.000 0.188 14 N C 1.658 177.092 175.510 -0.127 0.000 1.024 14 N CA 1.158 54.189 53.050 -0.032 0.000 0.852 14 N CB -0.192 38.337 38.487 0.069 0.000 1.003 14 N HN 0.086 nan 8.380 nan 0.000 0.424 15 F N 2.238 122.105 119.950 -0.137 0.000 2.046 15 F HA -0.145 4.382 4.527 0.000 0.000 0.297 15 F C 2.400 178.128 175.800 -0.121 0.000 1.123 15 F CA 1.086 59.004 58.000 -0.137 0.000 1.199 15 F CB -0.739 38.229 39.000 -0.053 0.000 0.972 15 F HN -0.060 nan 8.300 nan 0.000 0.474 16 L N 0.680 121.870 121.223 -0.054 0.000 2.013 16 L HA -0.216 4.124 4.340 0.000 0.000 0.212 16 L C 1.150 177.889 176.870 -0.218 0.000 1.073 16 L CA 1.342 56.138 54.840 -0.074 0.000 0.753 16 L CB -0.371 41.799 42.059 0.185 0.000 0.890 16 L HN 0.041 nan 8.230 nan 0.000 0.432 17 R N -0.489 119.830 120.500 -0.302 0.000 3.152 17 R HA -0.037 4.303 4.340 0.000 0.000 0.209 17 R C 0.367 176.559 176.300 -0.180 0.000 1.649 17 R CA 0.630 56.546 56.100 -0.308 0.000 1.185 17 R CB -0.480 29.600 30.300 -0.367 0.000 1.258 17 R HN 0.415 nan 8.270 nan 0.000 0.656 18 H N -0.236 118.774 119.070 -0.101 0.000 4.612 18 H HA -0.185 4.372 4.556 0.000 0.000 0.096 18 H C 1.451 176.812 175.328 0.055 0.000 0.603 18 H CA 1.634 57.713 56.048 0.051 0.000 1.135 18 H CB -1.222 28.706 29.762 0.276 0.000 0.484 18 H HN 0.606 nan 8.280 nan 0.000 0.715 19 G N 1.281 110.132 108.800 0.086 0.000 2.650 19 G HA2 0.010 3.970 3.960 0.000 0.000 0.214 19 G HA3 0.010 3.970 3.960 0.000 0.000 0.214 19 G C 0.572 175.453 174.900 -0.032 0.000 1.136 19 G CA 0.201 45.334 45.100 0.055 0.000 0.789 19 G HN 0.200 nan 8.290 nan 0.000 0.536 20 R N 0.820 121.272 120.500 -0.079 0.000 2.539 20 R HA 0.336 4.676 4.340 0.000 0.000 0.275 20 R C -0.164 176.082 176.300 -0.091 0.000 1.077 20 R CA -0.045 56.003 56.100 -0.088 0.000 1.097 20 R CB 0.649 30.882 30.300 -0.111 0.000 1.018 20 R HN 0.147 nan 8.270 nan 0.000 0.483 21 K N 1.377 121.734 120.400 -0.072 0.000 2.185 21 K HA 0.068 4.388 4.320 0.000 0.000 0.269 21 K C -0.616 175.946 176.600 -0.064 0.000 0.987 21 K CA -0.564 55.682 56.287 -0.067 0.000 0.865 21 K CB 0.748 33.218 32.500 -0.050 0.000 1.090 21 K HN 0.466 nan 8.250 nan 0.000 0.450 22 D N 1.693 122.055 120.400 -0.064 0.000 2.956 22 D HA -0.163 4.477 4.640 0.000 0.000 0.240 22 D C -0.885 175.377 176.300 -0.063 0.000 1.141 22 D CA 0.587 54.553 54.000 -0.057 0.000 0.820 22 D CB -0.620 40.152 40.800 -0.046 0.000 0.988 22 D HN 0.420 nan 8.370 nan 0.000 0.417 23 S N 1.801 117.457 115.700 -0.073 0.000 2.513 23 S HA 0.531 5.001 4.470 0.000 0.000 0.276 23 S C -0.864 173.691 174.600 -0.075 0.000 1.254 23 S CA -0.760 57.392 58.200 -0.079 0.000 1.053 23 S CB 1.566 64.711 63.200 -0.091 0.000 0.958 23 S HN 0.223 nan 8.310 nan 0.000 0.491 24 P HA 0.097 nan 4.420 nan 0.000 0.237 24 P C -0.073 177.166 177.300 -0.103 0.000 1.178 24 P CA 0.409 63.459 63.100 -0.084 0.000 0.766 24 P CB 0.062 31.715 31.700 -0.079 0.000 0.876 25 L N -0.352 120.816 121.223 -0.091 0.000 2.365 25 L HA 0.598 4.938 4.340 0.000 0.000 0.267 25 L C -0.102 176.725 176.870 -0.073 0.000 1.033 25 L CA -0.769 54.017 54.840 -0.091 0.000 0.802 25 L CB 0.820 42.846 42.059 -0.054 0.000 1.267 25 L HN -0.249 nan 8.230 nan 0.000 0.457 26 D N 0.740 121.101 120.400 -0.066 0.000 2.613 26 D HA 0.307 4.947 4.640 0.000 0.000 0.230 26 D C -0.959 175.324 176.300 -0.028 0.000 1.365 26 D CA -0.385 53.589 54.000 -0.043 0.000 0.976 26 D CB 1.159 41.927 40.800 -0.052 0.000 1.415 26 D HN 0.143 nan 8.370 nan 0.000 0.589 27 I N 4.995 125.570 120.570 0.008 0.000 2.533 27 I HA 0.154 4.324 4.170 0.000 0.000 0.284 27 I C 1.330 177.452 176.117 0.009 0.000 1.109 27 I CA 0.003 61.319 61.300 0.027 0.000 1.412 27 I CB 0.757 38.805 38.000 0.080 0.000 1.396 27 I HN 0.573 nan 8.210 nan 0.000 0.543 28 I N 3.007 123.570 120.570 -0.012 0.000 4.592 28 I HA 0.578 4.748 4.170 0.000 0.000 0.329 28 I C 0.389 176.517 176.117 0.017 0.000 1.309 28 I CA 0.128 61.428 61.300 0.000 0.000 1.243 28 I CB 0.551 38.546 38.000 -0.008 0.000 1.241 28 I HN 0.410 nan 8.210 nan 0.000 0.434 29 A N 0.924 123.749 122.820 0.008 0.000 2.587 29 A HA 0.898 5.218 4.320 0.000 0.000 0.293 29 A C -1.301 176.304 177.584 0.035 0.000 1.087 29 A CA -0.483 51.593 52.037 0.064 0.000 0.692 29 A CB 1.415 20.541 19.000 0.210 0.000 1.291 29 A HN 0.184 nan 8.150 nan 0.000 0.407 30 I N 0.864 121.463 120.570 0.048 0.000 2.722 30 I HA 0.392 4.562 4.170 0.000 0.000 0.295 30 I C -0.840 175.319 176.117 0.070 0.000 1.161 30 I CA -0.610 60.672 61.300 -0.030 0.000 1.032 30 I CB 2.702 40.495 38.000 -0.344 0.000 1.244 30 I HN 0.746 nan 8.210 nan 0.000 0.421 31 N N 3.634 122.418 118.700 0.139 0.000 2.238 31 N HA 0.591 5.332 4.740 0.000 0.000 0.302 31 N C -1.899 173.692 175.510 0.135 0.000 1.072 31 N CA -0.303 52.837 53.050 0.149 0.000 0.792 31 N CB 2.147 40.777 38.487 0.240 0.000 1.425 31 N HN 0.644 nan 8.380 nan 0.000 0.478 32 D N 0.105 120.571 120.400 0.109 0.000 2.766 32 D HA 0.078 4.719 4.640 0.000 0.000 0.244 32 D C -1.029 175.333 176.300 0.103 0.000 1.198 32 D CA -0.243 53.839 54.000 0.137 0.000 0.739 32 D CB 1.240 42.149 40.800 0.182 0.000 1.379 32 D HN 0.568 nan 8.370 nan 0.000 0.437 33 T N 0.020 114.638 114.554 0.107 0.000 3.843 33 T HA 0.608 4.958 4.350 0.000 0.000 0.227 33 T C 0.492 175.240 174.700 0.080 0.000 1.043 33 T CA -0.053 62.095 62.100 0.081 0.000 1.012 33 T CB -0.051 68.862 68.868 0.075 0.000 1.279 33 T HN 0.422 nan 8.240 nan 0.000 0.730 37 V N 0.162 120.105 119.914 0.049 0.000 2.446 37 V HA -0.016 4.105 4.120 0.000 0.000 0.244 37 V C 2.781 178.922 176.094 0.078 0.000 1.039 37 V CA 2.201 64.531 62.300 0.051 0.000 1.045 37 V CB -0.582 31.261 31.823 0.034 0.000 0.681 37 V HN 0.676 nan 8.190 nan 0.000 0.459 38 K N 0.458 120.900 120.400 0.070 0.000 2.032 38 K HA -0.207 4.113 4.320 0.000 0.000 0.209 38 K C 2.215 178.887 176.600 0.121 0.000 1.048 38 K CA 1.460 57.794 56.287 0.078 0.000 0.927 38 K CB -0.370 32.157 32.500 0.045 0.000 0.712 38 K HN 0.324 nan 8.250 nan 0.000 0.441 39 Q N -0.356 119.514 119.800 0.117 0.000 2.541 39 Q HA -0.029 4.311 4.340 0.000 0.000 0.215 39 Q C 1.361 177.495 176.000 0.224 0.000 0.977 39 Q CA 0.917 56.816 55.803 0.160 0.000 0.934 39 Q CB 0.186 28.999 28.738 0.125 0.000 0.988 39 Q HN 0.388 nan 8.270 nan 0.000 0.521 40 A N -0.325 122.627 122.820 0.220 0.000 1.944 40 A HA -0.044 4.276 4.320 0.000 0.000 0.207 40 A C 2.102 179.875 177.584 0.316 0.000 1.265 40 A CA 0.828 53.045 52.037 0.300 0.000 0.712 40 A CB -0.391 18.725 19.000 0.194 0.000 0.915 40 A HN 0.450 nan 8.150 nan 0.000 0.470 41 S N -0.298 115.541 115.700 0.231 0.000 2.382 41 S HA -0.274 4.196 4.470 0.000 0.000 0.228 41 S C 1.887 176.619 174.600 0.220 0.000 1.027 41 S CA 1.814 60.138 58.200 0.206 0.000 0.991 41 S CB -0.791 62.500 63.200 0.152 0.000 0.823 41 S HN 0.679 nan 8.310 nan 0.000 0.469 42 H N 1.967 121.136 119.070 0.164 0.000 2.293 42 H HA 0.138 4.694 4.556 0.000 0.000 0.300 42 H C 1.744 177.195 175.328 0.205 0.000 1.082 42 H CA 2.052 58.230 56.048 0.216 0.000 1.308 42 H CB -0.529 29.358 29.762 0.208 0.000 1.375 42 H HN 0.375 nan 8.280 nan 0.000 0.495 43 L N 0.217 121.533 121.223 0.155 0.000 2.622 43 L HA -0.043 4.297 4.340 0.000 0.000 0.233 43 L C 1.691 178.543 176.870 -0.029 0.000 1.156 43 L CA 0.195 55.058 54.840 0.037 0.000 0.866 43 L CB -0.117 41.993 42.059 0.086 0.000 0.980 43 L HN 0.322 nan 8.230 nan 0.000 0.448 44 L N -0.585 120.658 121.223 0.033 0.000 2.463 44 L HA 0.037 4.377 4.340 0.000 0.000 0.219 44 L C 2.091 178.950 176.870 -0.019 0.000 1.088 44 L CA 1.391 56.226 54.840 -0.009 0.000 0.849 44 L CB -0.212 41.970 42.059 0.205 0.000 1.012 44 L HN -0.066 nan 8.230 nan 0.000 0.468 45 K N -0.798 119.549 120.400 -0.088 0.000 2.202 45 K HA 0.062 4.382 4.320 0.000 0.000 0.201 45 K C -0.496 175.783 176.600 -0.533 0.000 1.051 45 K CA 0.928 57.028 56.287 -0.312 0.000 0.977 45 K CB -0.056 32.117 32.500 -0.544 0.000 0.792 45 K HN 0.256 nan 8.250 nan 0.000 0.469 46 Y N 1.137 121.361 120.300 -0.126 0.000 2.356 46 Y HA 0.364 4.914 4.550 0.000 0.000 0.334 46 Y C -0.903 174.921 175.900 -0.127 0.000 0.958 46 Y CA -1.510 56.499 58.100 -0.153 0.000 1.196 46 Y CB 1.350 39.633 38.460 -0.296 0.000 1.137 46 Y HN -0.035 nan 8.280 nan 0.000 0.485 47 D N 1.503 121.935 120.400 0.053 0.000 2.593 47 D HA 0.186 4.826 4.640 0.000 0.000 0.251 47 D C 0.063 176.379 176.300 0.027 0.000 1.140 47 D CA -0.142 53.867 54.000 0.014 0.000 0.855 47 D CB 1.864 42.648 40.800 -0.026 0.000 1.267 47 D HN 0.503 nan 8.370 nan 0.000 0.532 48 S N 1.648 117.365 115.700 0.029 0.000 2.500 48 S HA -0.078 4.392 4.470 0.000 0.000 0.239 48 S C 1.498 176.107 174.600 0.015 0.000 0.989 48 S CA 0.992 59.209 58.200 0.028 0.000 0.951 48 S CB 0.306 63.528 63.200 0.037 0.000 0.759 48 S HN 0.539 nan 8.310 nan 0.000 0.523 49 T N 1.124 115.682 114.554 0.007 0.000 3.085 49 T HA 0.311 4.661 4.350 0.000 0.000 0.241 49 T C 1.574 176.252 174.700 -0.037 0.000 0.988 49 T CA 0.073 62.168 62.100 -0.009 0.000 1.117 49 T CB -0.043 68.829 68.868 0.006 0.000 0.978 49 T HN 0.186 nan 8.240 nan 0.000 0.454 50 L N 0.632 121.833 121.223 -0.036 0.000 2.270 50 L HA 0.335 4.675 4.340 0.000 0.000 0.210 50 L C 1.536 178.365 176.870 -0.069 0.000 1.104 50 L CA 0.437 55.229 54.840 -0.079 0.000 0.804 50 L CB -0.548 41.476 42.059 -0.058 0.000 0.937 50 L HN 0.532 nan 8.230 nan 0.000 0.450 51 G N 0.332 109.116 108.800 -0.026 0.000 2.500 51 G HA2 -0.187 3.773 3.960 0.000 0.000 0.209 51 G HA3 -0.187 3.773 3.960 0.000 0.000 0.209 51 G C -0.550 174.364 174.900 0.024 0.000 1.283 51 G CA -0.758 44.342 45.100 0.000 0.000 0.960 51 G HN -0.008 nan 8.290 nan 0.000 0.528 52 I N 0.800 121.394 120.570 0.041 0.000 2.416 52 I HA 0.281 4.451 4.170 0.000 0.000 0.288 52 I C 0.548 176.706 176.117 0.068 0.000 1.051 52 I CA -0.459 60.855 61.300 0.025 0.000 1.375 52 I CB 0.809 38.834 38.000 0.040 0.000 1.407 52 I HN 0.421 nan 8.210 nan 0.000 0.516 53 F N 6.713 126.573 119.950 -0.150 0.000 2.557 53 F HA -0.027 4.500 4.527 0.000 0.000 0.384 53 F C 0.944 176.677 175.800 -0.112 0.000 1.057 53 F CA -0.792 57.135 58.000 -0.122 0.000 1.169 53 F CB -0.088 38.823 39.000 -0.148 0.000 1.070 53 F HN 0.429 nan 8.300 nan 0.000 0.554 54 D N 5.163 125.550 120.400 -0.021 0.000 2.767 54 D HA 0.388 5.029 4.640 0.000 0.000 0.231 54 D C -0.576 175.473 176.300 -0.419 0.000 1.105 54 D CA 0.318 54.219 54.000 -0.166 0.000 1.024 54 D CB -0.573 40.200 40.800 -0.045 0.000 1.123 54 D HN 0.607 nan 8.370 nan 0.000 0.470 55 A N 1.424 123.862 122.820 -0.637 0.000 2.593 55 A HA 0.482 4.803 4.320 0.000 0.000 0.290 55 A C -1.047 176.297 177.584 -0.401 0.000 1.126 55 A CA -0.942 50.686 52.037 -0.682 0.000 0.695 55 A CB 1.154 19.279 19.000 -1.459 0.000 1.290 55 A HN 0.187 nan 8.150 nan 0.000 0.414 56 D N 0.498 120.739 120.400 -0.265 0.000 2.411 56 D HA 0.474 5.114 4.640 0.000 0.000 0.225 56 D C -0.912 175.320 176.300 -0.113 0.000 1.156 56 D CA 0.564 54.479 54.000 -0.142 0.000 0.874 56 D CB 0.756 41.506 40.800 -0.083 0.000 1.034 56 D HN 0.228 nan 8.370 nan 0.000 0.502 57 V N 4.883 124.745 119.914 -0.086 0.000 2.350 57 V HA 0.456 4.576 4.120 0.000 0.000 0.285 57 V C -0.163 175.942 176.094 0.018 0.000 1.014 57 V CA -0.717 61.573 62.300 -0.017 0.000 0.831 57 V CB 0.961 32.796 31.823 0.020 0.000 1.000 57 V HN 0.498 nan 8.190 nan 0.000 0.433 58 K N 4.474 124.894 120.400 0.033 0.000 2.546 58 K HA 0.728 5.048 4.320 0.000 0.000 0.264 58 K C -3.282 173.346 176.600 0.046 0.000 0.937 58 K CA -1.773 54.541 56.287 0.045 0.000 0.833 58 K CB 2.494 35.013 32.500 0.033 0.000 1.378 58 K HN 0.195 nan 8.250 nan 0.000 0.432 59 P HA -0.025 nan 4.420 nan 0.000 0.321 59 P C 0.341 177.660 177.300 0.032 0.000 1.338 59 P CA 0.414 63.541 63.100 0.044 0.000 0.764 59 P CB -0.186 31.541 31.700 0.046 0.000 1.641 60 G N 0.017 108.828 108.800 0.019 0.000 3.504 60 G HA2 -0.265 3.695 3.960 0.000 0.000 1.019 60 G HA3 -0.265 3.695 3.960 0.000 0.000 1.019 60 G C 0.415 175.326 174.900 0.018 0.000 1.381 60 G CA 0.621 45.731 45.100 0.016 0.000 1.012 60 G HN 0.704 nan 8.290 nan 0.000 0.623 61 E N -2.160 118.049 120.200 0.016 0.000 2.394 61 E HA 0.226 4.576 4.350 0.000 0.000 0.191 61 E C 0.992 177.601 176.600 0.015 0.000 1.044 61 E CA 0.498 56.908 56.400 0.017 0.000 0.939 61 E CB -0.027 29.682 29.700 0.014 0.000 1.089 61 E HN 0.493 nan 8.360 nan 0.000 0.456 62 T N -2.814 111.749 114.554 0.014 0.000 3.332 62 T HA 0.658 5.008 4.350 0.000 0.000 0.304 62 T C 0.042 174.748 174.700 0.010 0.000 0.971 62 T CA -0.021 62.085 62.100 0.011 0.000 0.954 62 T CB 0.916 69.790 68.868 0.009 0.000 1.175 62 T HN 0.285 nan 8.240 nan 0.000 0.519 63 A N 1.437 124.264 122.820 0.013 0.000 2.540 63 A HA 0.855 5.175 4.320 0.000 0.000 0.291 63 A C -1.807 175.787 177.584 0.016 0.000 1.083 63 A CA -1.162 50.881 52.037 0.010 0.000 0.650 63 A CB 0.821 19.830 19.000 0.015 0.000 1.292 63 A HN 0.878 nan 8.150 nan 0.000 0.435 64 I N -2.153 118.427 120.570 0.016 0.000 2.894 64 I HA 0.817 4.987 4.170 0.000 0.000 0.302 64 I C -0.455 175.683 176.117 0.034 0.000 1.188 64 I CA -0.667 60.652 61.300 0.031 0.000 1.014 64 I CB 2.200 40.224 38.000 0.040 0.000 1.242 64 I HN 0.593 nan 8.210 nan 0.000 0.430 65 S N 3.530 119.252 115.700 0.037 0.000 2.454 65 S HA 0.711 5.181 4.470 0.000 0.000 0.306 65 S C -0.884 173.736 174.600 0.033 0.000 1.100 65 S CA -0.431 57.789 58.200 0.032 0.000 1.087 65 S CB 1.466 64.680 63.200 0.022 0.000 1.019 65 S HN 0.508 nan 8.310 nan 0.000 0.480 66 V N 5.187 125.126 119.914 0.041 0.000 2.326 66 V HA 0.348 4.468 4.120 0.000 0.000 0.281 66 V C -0.395 175.714 176.094 0.026 0.000 1.015 66 V CA -0.507 61.808 62.300 0.026 0.000 0.823 66 V CB 0.989 32.864 31.823 0.086 0.000 1.009 66 V HN 1.066 nan 8.190 nan 0.000 0.436 67 D N 4.678 125.061 120.400 -0.028 0.000 2.792 67 D HA -0.205 4.435 4.640 0.000 0.000 0.231 67 D C 1.240 177.556 176.300 0.025 0.000 1.160 67 D CA 2.168 56.168 54.000 0.001 0.000 0.697 67 D CB -0.930 39.913 40.800 0.072 0.000 1.070 67 D HN 1.217 nan 8.370 nan 0.000 0.426 68 G N -0.707 108.104 108.800 0.018 0.000 3.047 68 G HA2 -0.323 3.637 3.960 0.000 0.000 0.203 68 G HA3 -0.323 3.637 3.960 0.000 0.000 0.203 68 G C 0.301 175.218 174.900 0.027 0.000 1.444 68 G CA 0.253 45.365 45.100 0.019 0.000 1.020 68 G HN 0.553 nan 8.290 nan 0.000 0.563 69 K N 2.434 122.859 120.400 0.040 0.000 2.504 69 K HA 0.327 4.647 4.320 0.000 0.000 0.278 69 K C 0.189 176.813 176.600 0.040 0.000 1.025 69 K CA 0.290 56.602 56.287 0.041 0.000 1.093 69 K CB -0.256 32.279 32.500 0.058 0.000 0.873 69 K HN 0.420 nan 8.250 nan 0.000 0.483 70 I N 6.644 127.231 120.570 0.029 0.000 2.331 70 I HA 0.264 4.434 4.170 0.000 0.000 0.292 70 I C -0.005 176.127 176.117 0.026 0.000 0.998 70 I CA -0.659 60.657 61.300 0.027 0.000 1.267 70 I CB 0.785 38.798 38.000 0.021 0.000 1.386 70 I HN 0.489 nan 8.210 nan 0.000 0.476 71 I N 5.935 126.519 120.570 0.023 0.000 2.406 71 I HA 0.234 4.404 4.170 0.000 0.000 0.290 71 I C -0.210 175.911 176.117 0.007 0.000 0.999 71 I CA -0.963 60.346 61.300 0.015 0.000 1.124 71 I CB 1.535 39.539 38.000 0.006 0.000 1.289 71 I HN 0.448 nan 8.210 nan 0.000 0.441 72 Q N 4.807 124.620 119.800 0.021 0.000 2.352 72 Q HA 0.349 4.689 4.340 0.000 0.000 0.260 72 Q C -0.593 175.415 176.000 0.013 0.000 0.976 72 Q CA -0.256 55.563 55.803 0.026 0.000 0.881 72 Q CB 1.956 30.725 28.738 0.052 0.000 1.235 72 Q HN 0.381 nan 8.270 nan 0.000 0.419 73 V N 3.016 122.930 119.914 0.001 0.000 2.378 73 V HA 0.401 4.521 4.120 0.000 0.000 0.288 73 V C 0.136 176.232 176.094 0.003 0.000 1.016 73 V CA -0.768 61.520 62.300 -0.020 0.000 0.840 73 V CB 1.513 33.310 31.823 -0.043 0.000 0.994 73 V HN 0.614 nan 8.190 nan 0.000 0.431 74 V N 2.099 122.023 119.914 0.016 0.000 3.096 74 V HA 0.949 5.069 4.120 0.000 0.000 0.319 74 V C -0.173 175.918 176.094 -0.004 0.000 1.103 74 V CA -0.506 61.789 62.300 -0.009 0.000 1.016 74 V CB 2.167 33.958 31.823 -0.053 0.000 1.090 74 V HN 0.767 nan 8.190 nan 0.000 0.449 75 S N 1.807 117.494 115.700 -0.021 0.000 2.668 75 S HA 0.620 5.090 4.470 0.000 0.000 0.277 75 S C -1.014 173.572 174.600 -0.023 0.000 1.170 75 S CA -0.524 57.675 58.200 -0.000 0.000 0.994 75 S CB 0.429 63.637 63.200 0.014 0.000 1.051 75 S HN 1.144 nan 8.310 nan 0.000 0.484 76 N N 2.659 121.351 118.700 -0.014 0.000 2.999 76 N HA 0.203 4.944 4.740 0.000 0.000 0.244 76 N C 0.627 176.140 175.510 0.004 0.000 1.106 76 N CA -0.479 52.551 53.050 -0.033 0.000 1.018 76 N CB 0.794 39.218 38.487 -0.104 0.000 1.600 76 N HN 0.487 nan 8.380 nan 0.000 0.621 77 R N 0.723 121.241 120.500 0.030 0.000 2.159 77 R HA -0.061 4.279 4.340 0.000 0.000 0.237 77 R C 0.317 176.674 176.300 0.095 0.000 1.131 77 R CA 0.841 56.990 56.100 0.083 0.000 0.982 77 R CB -0.129 30.213 30.300 0.070 0.000 0.868 77 R HN 0.478 nan 8.270 nan 0.000 0.453 78 N N 0.617 119.316 118.700 -0.002 0.000 2.437 78 N HA 0.073 4.813 4.740 0.000 0.000 0.259 78 N C -2.253 173.129 175.510 -0.213 0.000 0.983 78 N CA -1.811 51.197 53.050 -0.071 0.000 0.937 78 N CB 1.902 40.349 38.487 -0.066 0.000 1.122 78 N HN -0.196 nan 8.380 nan 0.000 0.499 79 P HA -0.050 nan 4.420 nan 0.000 0.217 79 P C 1.145 178.173 177.300 -0.453 0.000 1.150 79 P CA 1.042 63.798 63.100 -0.573 0.000 0.832 79 P CB 0.320 31.345 31.700 -1.125 0.000 0.787 80 S N -0.449 115.048 115.700 -0.338 0.000 2.420 80 S HA -0.147 4.323 4.470 0.000 0.000 0.237 80 S C 1.688 176.162 174.600 -0.210 0.000 1.023 80 S CA 1.182 59.248 58.200 -0.224 0.000 0.991 80 S CB -1.072 62.036 63.200 -0.152 0.000 0.792 80 S HN 0.185 nan 8.310 nan 0.000 0.488 81 L N 0.655 121.739 121.223 -0.233 0.000 2.307 81 L HA 0.185 4.525 4.340 0.000 0.000 0.211 81 L C 0.526 177.206 176.870 -0.316 0.000 1.099 81 L CA -0.015 54.695 54.840 -0.216 0.000 0.816 81 L CB -0.535 41.426 42.059 -0.164 0.000 0.952 81 L HN 0.186 nan 8.230 nan 0.000 0.455 82 L N 2.397 123.321 121.223 -0.499 0.000 2.554 82 L HA -0.022 4.318 4.340 0.000 0.000 0.293 82 L C -1.395 175.034 176.870 -0.736 0.000 1.252 82 L CA -0.832 53.497 54.840 -0.852 0.000 0.862 82 L CB -0.218 40.881 42.059 -1.600 0.000 1.113 82 L HN -0.057 nan 8.230 nan 0.000 0.510 83 P HA -0.051 nan 4.420 nan 0.000 0.246 83 P C 0.635 178.005 177.300 0.116 0.000 1.686 83 P CA 0.231 63.217 63.100 -0.189 0.000 0.867 83 P CB -0.190 31.449 31.700 -0.102 0.000 1.733 84 W N 0.848 122.162 121.300 0.024 0.000 2.381 84 W HA -0.084 4.576 4.660 0.000 0.000 0.301 84 W C 2.406 178.942 176.519 0.028 0.000 1.205 84 W CA 0.222 57.587 57.345 0.032 0.000 1.285 84 W CB -0.385 29.109 29.460 0.057 0.000 1.133 84 W HN 0.072 nan 8.180 nan 0.000 0.521 85 K N 1.064 121.623 120.400 0.265 0.000 2.209 85 K HA -0.205 4.115 4.320 0.000 0.000 0.204 85 K C 1.466 178.140 176.600 0.123 0.000 1.048 85 K CA 1.700 58.082 56.287 0.159 0.000 0.940 85 K CB 0.039 32.602 32.500 0.106 0.000 0.729 85 K HN 0.023 nan 8.250 nan 0.000 0.451 86 E N 0.626 120.898 120.200 0.120 0.000 2.076 86 E HA -0.065 4.285 4.350 0.000 0.000 0.190 86 E C 1.577 178.235 176.600 0.096 0.000 0.979 86 E CA 0.898 57.350 56.400 0.087 0.000 0.807 86 E CB 0.058 29.796 29.700 0.063 0.000 0.761 86 E HN 0.266 nan 8.360 nan 0.000 0.454 87 L N -0.592 120.716 121.223 0.142 0.000 2.591 87 L HA 0.228 4.568 4.340 0.000 0.000 0.228 87 L C 0.859 177.775 176.870 0.076 0.000 1.133 87 L CA 0.240 55.150 54.840 0.116 0.000 0.880 87 L CB -0.116 42.043 42.059 0.166 0.000 1.033 87 L HN 0.303 nan 8.230 nan 0.000 0.450 88 G N 1.122 109.972 108.800 0.083 0.000 2.225 88 G HA2 -0.241 3.719 3.960 0.000 0.000 0.264 88 G HA3 -0.241 3.719 3.960 0.000 0.000 0.264 88 G C 0.159 175.066 174.900 0.013 0.000 1.060 88 G CA -0.462 44.669 45.100 0.051 0.000 0.833 88 G HN 0.142 nan 8.290 nan 0.000 0.498 89 I N 1.032 121.613 120.570 0.018 0.000 2.581 89 I HA 0.095 4.265 4.170 0.000 0.000 0.285 89 I C 1.030 177.092 176.117 -0.091 0.000 1.129 89 I CA 0.002 61.235 61.300 -0.111 0.000 1.397 89 I CB 0.594 38.431 38.000 -0.272 0.000 1.399 89 I HN 0.157 nan 8.210 nan 0.000 0.537 90 D N 6.153 126.467 120.400 -0.143 0.000 2.214 90 D HA 0.168 4.808 4.640 0.000 0.000 0.217 90 D C 0.683 176.947 176.300 -0.060 0.000 0.973 90 D CA 1.291 55.228 54.000 -0.105 0.000 0.880 90 D CB 0.578 41.130 40.800 -0.412 0.000 1.031 90 D HN 0.373 nan 8.370 nan 0.000 0.468 91 I N 1.094 121.553 120.570 -0.185 0.000 2.474 91 I HA 0.218 4.388 4.170 0.000 0.000 0.294 91 I C -0.622 175.314 176.117 -0.301 0.000 1.005 91 I CA -0.710 60.496 61.300 -0.157 0.000 1.113 91 I CB 2.891 40.807 38.000 -0.139 0.000 1.289 91 I HN -0.354 nan 8.210 nan 0.000 0.436 92 V N 6.742 126.460 119.914 -0.326 0.000 2.350 92 V HA 0.335 4.455 4.120 0.000 0.000 0.285 92 V C 0.131 175.997 176.094 -0.381 0.000 1.014 92 V CA -0.594 61.410 62.300 -0.494 0.000 0.831 92 V CB 1.602 33.012 31.823 -0.688 0.000 1.000 92 V HN 0.418 nan 8.190 nan 0.000 0.433 93 I N 4.445 124.783 120.570 -0.387 0.000 2.347 93 I HA 0.248 4.418 4.170 0.000 0.000 0.294 93 I C 0.669 176.639 176.117 -0.245 0.000 1.090 93 I CA 0.069 61.143 61.300 -0.377 0.000 1.314 93 I CB 0.611 38.208 38.000 -0.672 0.000 1.423 93 I HN 0.559 nan 8.210 nan 0.000 0.503 94 E N 5.578 125.694 120.200 -0.141 0.000 2.001 94 E HA 0.336 4.686 4.350 0.000 0.000 0.279 94 E C 0.721 177.358 176.600 0.063 0.000 1.045 94 E CA -0.096 56.306 56.400 0.003 0.000 0.833 94 E CB 1.320 31.074 29.700 0.090 0.000 1.077 94 E HN 0.758 nan 8.360 nan 0.000 0.397 95 G N 2.224 111.076 108.800 0.087 0.000 3.993 95 G HA2 -0.050 3.910 3.960 0.000 0.000 0.294 95 G HA3 -0.050 3.910 3.960 0.000 0.000 0.294 95 G C 1.075 176.049 174.900 0.123 0.000 1.043 95 G CA 0.174 45.333 45.100 0.098 0.000 0.839 95 G HN 0.485 nan 8.290 nan 0.000 0.516 96 T N -3.413 111.239 114.554 0.163 0.000 3.043 96 T HA 0.276 4.626 4.350 0.000 0.000 0.263 96 T C 2.109 176.838 174.700 0.048 0.000 1.094 96 T CA 1.165 63.348 62.100 0.139 0.000 1.127 96 T CB 0.025 69.029 68.868 0.226 0.000 0.905 96 T HN 1.216 nan 8.240 nan 0.000 0.490 97 G N 0.838 109.665 108.800 0.045 0.000 2.162 97 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 97 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 97 G C 0.713 175.560 174.900 -0.088 0.000 0.976 97 G CA 0.641 45.738 45.100 -0.004 0.000 0.655 97 G HN 1.592 nan 8.290 nan 0.000 0.533 98 V N -4.184 115.607 119.914 -0.205 0.000 3.252 98 V HA 0.756 4.876 4.120 0.000 0.000 0.320 98 V C 0.339 175.955 176.094 -0.797 0.000 1.459 98 V CA -0.113 61.898 62.300 -0.482 0.000 1.095 98 V CB -0.353 31.091 31.823 -0.632 0.000 0.997 98 V HN 0.395 nan 8.190 nan 0.000 0.469 99 F N 0.625 120.615 119.950 0.066 0.000 2.556 99 F HA 0.449 4.976 4.527 0.000 0.000 0.384 99 F C 1.005 176.852 175.800 0.078 0.000 1.493 99 F CA -0.357 57.689 58.000 0.077 0.000 1.119 99 F CB 1.241 40.314 39.000 0.121 0.000 1.280 99 F HN 0.040 nan 8.300 nan 0.000 0.525 100 V N -2.616 117.389 119.914 0.152 0.000 3.646 100 V HA 0.136 4.256 4.120 0.000 0.000 0.277 100 V C 0.573 176.726 176.094 0.099 0.000 1.274 100 V CA 0.283 62.651 62.300 0.113 0.000 1.164 100 V CB -0.731 31.128 31.823 0.060 0.000 0.926 100 V HN 0.348 nan 8.190 nan 0.000 0.442 101 D N -0.059 120.411 120.400 0.117 0.000 2.449 101 D HA 0.205 4.845 4.640 0.000 0.000 0.250 101 D C 1.011 177.371 176.300 0.100 0.000 1.050 101 D CA -0.915 53.138 54.000 0.088 0.000 1.024 101 D CB 2.152 42.994 40.800 0.070 0.000 1.218 101 D HN -0.048 nan 8.370 nan 0.000 0.566 102 R N -0.427 120.116 120.500 0.072 0.000 2.148 102 R HA -0.133 4.207 4.340 0.000 0.000 0.227 102 R C 1.709 178.049 176.300 0.066 0.000 1.103 102 R CA 0.958 57.097 56.100 0.065 0.000 0.983 102 R CB 0.065 30.390 30.300 0.043 0.000 0.874 102 R HN 0.450 nan 8.270 nan 0.000 0.451 103 E N -0.157 120.084 120.200 0.069 0.000 2.015 103 E HA -0.110 4.240 4.350 0.000 0.000 0.191 103 E C 1.758 178.405 176.600 0.080 0.000 0.991 103 E CA 1.690 58.128 56.400 0.063 0.000 0.802 103 E CB -0.437 29.301 29.700 0.064 0.000 0.759 103 E HN 0.466 nan 8.360 nan 0.000 0.447 104 G N 0.696 109.588 108.800 0.154 0.000 2.404 104 G HA2 -0.192 3.768 3.960 0.000 0.000 0.215 104 G HA3 -0.192 3.768 3.960 0.000 0.000 0.215 104 G C 1.694 176.645 174.900 0.083 0.000 1.174 104 G CA 1.387 46.631 45.100 0.240 0.000 0.780 104 G HN 0.413 nan 8.290 nan 0.000 0.537 105 A N 0.675 123.598 122.820 0.172 0.000 2.121 105 A HA 0.225 4.545 4.320 0.000 0.000 0.218 105 A C 2.552 180.214 177.584 0.130 0.000 1.154 105 A CA 1.811 53.960 52.037 0.186 0.000 0.679 105 A CB -0.671 18.439 19.000 0.183 0.000 0.795 105 A HN 0.493 nan 8.150 nan 0.000 0.458 106 G N 0.001 108.841 108.800 0.067 0.000 2.421 106 G HA2 -0.170 3.791 3.960 0.000 0.000 0.217 106 G HA3 -0.170 3.791 3.960 0.000 0.000 0.217 106 G C 1.556 176.465 174.900 0.015 0.000 1.143 106 G CA 0.833 45.962 45.100 0.049 0.000 0.784 106 G HN 0.586 nan 8.290 nan 0.000 0.541 107 K N -0.021 120.333 120.400 -0.077 0.000 2.089 107 K HA -0.182 4.138 4.320 0.000 0.000 0.210 107 K C 2.134 178.658 176.600 -0.126 0.000 1.048 107 K CA 1.390 57.576 56.287 -0.169 0.000 0.926 107 K CB -0.362 31.924 32.500 -0.357 0.000 0.714 107 K HN 0.369 nan 8.250 nan 0.000 0.448 108 H N 0.663 119.750 119.070 0.029 0.000 2.387 108 H HA -0.057 4.499 4.556 0.000 0.000 0.299 108 H C 2.221 177.673 175.328 0.205 0.000 1.090 108 H CA 1.071 57.247 56.048 0.214 0.000 1.332 108 H CB -0.044 29.849 29.762 0.219 0.000 1.386 108 H HN 0.133 nan 8.280 nan 0.000 0.516 109 I N 1.159 121.863 120.570 0.222 0.000 2.286 109 I HA -0.199 3.971 4.170 0.000 0.000 0.248 109 I C 2.147 178.334 176.117 0.116 0.000 1.115 109 I CA 1.036 62.425 61.300 0.149 0.000 1.392 109 I CB -0.789 37.267 38.000 0.094 0.000 1.065 109 I HN 0.305 nan 8.210 nan 0.000 0.418 110 E N 1.177 121.423 120.200 0.077 0.000 2.051 110 E HA -0.152 4.198 4.350 0.000 0.000 0.192 110 E C 2.175 178.805 176.600 0.051 0.000 0.991 110 E CA 1.318 57.741 56.400 0.038 0.000 0.799 110 E CB -0.137 29.558 29.700 -0.009 0.000 0.748 110 E HN 0.454 nan 8.360 nan 0.000 0.449 111 A N 0.115 122.974 122.820 0.066 0.000 2.259 111 A HA 0.041 4.361 4.320 0.000 0.000 0.212 111 A C 1.694 179.379 177.584 0.168 0.000 1.178 111 A CA 1.236 53.308 52.037 0.058 0.000 0.734 111 A CB -0.504 18.470 19.000 -0.043 0.000 0.774 111 A HN 0.421 nan 8.150 nan 0.000 0.481 112 G N -2.929 105.981 108.800 0.183 0.000 2.179 112 G HA2 0.162 4.123 3.960 0.000 0.000 0.220 112 G HA3 0.162 4.123 3.960 0.000 0.000 0.220 112 G C 0.332 175.356 174.900 0.207 0.000 0.990 112 G CA 0.125 45.332 45.100 0.179 0.000 0.646 112 G HN 1.562 nan 8.290 nan 0.000 0.517 113 A N 0.367 123.341 122.820 0.257 0.000 2.354 113 A HA 0.696 5.016 4.320 0.000 0.000 0.269 113 A C 1.464 179.126 177.584 0.130 0.000 1.109 113 A CA 0.551 52.671 52.037 0.139 0.000 0.800 113 A CB 0.563 19.573 19.000 0.017 0.000 1.045 113 A HN 0.148 nan 8.150 nan 0.000 0.489 114 K N 1.011 121.498 120.400 0.144 0.000 2.031 114 K HA 0.016 4.336 4.320 0.000 0.000 0.205 114 K C 0.557 177.252 176.600 0.160 0.000 1.049 114 K CA 1.323 57.727 56.287 0.194 0.000 0.939 114 K CB -0.198 32.547 32.500 0.409 0.000 0.717 114 K HN 0.642 nan 8.250 nan 0.000 0.438 115 K N 0.203 120.707 120.400 0.174 0.000 2.502 115 K HA 0.353 4.673 4.320 0.000 0.000 0.257 115 K C -1.705 174.926 176.600 0.051 0.000 0.938 115 K CA -0.501 55.868 56.287 0.137 0.000 0.819 115 K CB 2.457 35.107 32.500 0.251 0.000 1.333 115 K HN -0.251 nan 8.250 nan 0.000 0.434 116 V N 4.645 124.586 119.914 0.045 0.000 2.444 116 V HA 0.468 4.588 4.120 0.000 0.000 0.294 116 V C -0.439 175.663 176.094 0.012 0.000 1.022 116 V CA -0.768 61.525 62.300 -0.013 0.000 0.850 116 V CB 1.467 33.310 31.823 0.033 0.000 0.992 116 V HN 0.648 nan 8.190 nan 0.000 0.426 117 I N 5.704 126.250 120.570 -0.040 0.000 2.330 117 I HA 0.436 4.606 4.170 0.000 0.000 0.289 117 I C -0.288 175.821 176.117 -0.013 0.000 1.001 117 I CA -0.333 60.958 61.300 -0.015 0.000 1.193 117 I CB 1.401 39.362 38.000 -0.065 0.000 1.345 117 I HN 0.455 nan 8.210 nan 0.000 0.461 118 I N 5.502 126.100 120.570 0.046 0.000 2.371 118 I HA 0.080 4.250 4.170 0.000 0.000 0.290 118 I C 1.094 177.271 176.117 0.101 0.000 1.028 118 I CA -0.211 61.133 61.300 0.074 0.000 1.345 118 I CB 1.235 39.292 38.000 0.096 0.000 1.407 118 I HN 0.595 nan 8.210 nan 0.000 0.501 119 T N 3.213 117.838 114.554 0.118 0.000 3.607 119 T HA 0.676 5.026 4.350 0.000 0.000 0.225 119 T C -0.035 174.794 174.700 0.215 0.000 0.904 119 T CA -0.376 61.870 62.100 0.243 0.000 0.962 119 T CB -0.361 68.651 68.868 0.239 0.000 1.221 119 T HN 0.794 nan 8.240 nan 0.000 0.641 120 A N 1.357 124.279 122.820 0.170 0.000 2.452 120 A HA 0.711 5.031 4.320 0.000 0.000 0.294 120 A C -3.080 174.550 177.584 0.076 0.000 1.010 120 A CA -1.437 50.647 52.037 0.077 0.000 0.613 120 A CB 0.067 19.088 19.000 0.034 0.000 1.363 120 A HN 0.286 nan 8.150 nan 0.000 0.463 121 P HA 0.301 nan 4.420 nan 0.000 0.310 121 P C -0.818 176.501 177.300 0.033 0.000 1.309 121 P CA 0.060 63.179 63.100 0.032 0.000 0.753 121 P CB 0.303 32.010 31.700 0.011 0.000 1.491 122 K N -0.243 120.174 120.400 0.028 0.000 2.397 122 K HA 0.551 4.871 4.320 0.000 0.000 0.253 122 K C 0.407 177.016 176.600 0.015 0.000 0.932 122 K CA -0.197 56.102 56.287 0.019 0.000 0.795 122 K CB 1.263 33.777 32.500 0.023 0.000 1.159 122 K HN 0.809 nan 8.250 nan 0.000 0.424 123 G N 2.451 111.255 108.800 0.006 0.000 2.633 123 G HA2 -0.355 3.605 3.960 0.000 0.000 0.263 123 G HA3 -0.355 3.605 3.960 0.000 0.000 0.263 123 G C 0.323 175.221 174.900 -0.002 0.000 1.310 123 G CA 0.385 45.486 45.100 0.002 0.000 0.914 123 G HN 0.733 nan 8.290 nan 0.000 0.569 124 D N -0.001 120.397 120.400 -0.003 0.000 2.407 124 D HA -0.040 4.600 4.640 0.000 0.000 0.238 124 D C 1.026 177.320 176.300 -0.009 0.000 1.150 124 D CA 0.660 54.655 54.000 -0.008 0.000 1.037 124 D CB -0.698 40.099 40.800 -0.004 0.000 0.884 124 D HN 0.537 nan 8.370 nan 0.000 0.495 125 I N 0.904 121.468 120.570 -0.010 0.000 2.331 125 I HA 0.241 4.411 4.170 0.000 0.000 0.292 125 I C -1.823 174.265 176.117 -0.049 0.000 0.998 125 I CA -2.344 58.952 61.300 -0.007 0.000 1.267 125 I CB 1.323 39.332 38.000 0.015 0.000 1.386 125 I HN -0.135 nan 8.210 nan 0.000 0.476 126 P HA 0.022 nan 4.420 nan 0.000 0.262 126 P C -0.749 176.357 177.300 -0.324 0.000 1.182 126 P CA 0.273 63.253 63.100 -0.200 0.000 0.761 126 P CB 0.390 32.041 31.700 -0.082 0.000 0.795 127 T N 3.243 117.498 114.554 -0.498 0.000 2.841 127 T HA 0.567 4.917 4.350 0.000 0.000 0.283 127 T C -0.947 173.394 174.700 -0.597 0.000 1.000 127 T CA -0.174 61.697 62.100 -0.380 0.000 0.977 127 T CB 0.477 69.247 68.868 -0.164 0.000 0.979 127 T HN 0.120 nan 8.240 nan 0.000 0.446 128 Y N 0.442 120.773 120.300 0.050 0.000 2.524 128 Y HA 0.642 5.192 4.550 0.000 0.000 0.347 128 Y C -0.499 175.418 175.900 0.027 0.000 1.005 128 Y CA -1.195 56.929 58.100 0.041 0.000 1.025 128 Y CB 1.870 40.354 38.460 0.040 0.000 1.275 128 Y HN 0.295 nan 8.280 nan 0.000 0.460 129 V N 3.359 123.392 119.914 0.198 0.000 2.398 129 V HA 0.258 4.378 4.120 0.000 0.000 0.282 129 V C -0.571 175.577 176.094 0.090 0.000 1.014 129 V CA -1.038 61.329 62.300 0.112 0.000 0.838 129 V CB 1.359 33.232 31.823 0.084 0.000 1.018 129 V HN 0.633 nan 8.190 nan 0.000 0.432 130 V N 4.912 124.855 119.914 0.048 0.000 2.720 130 V HA 0.325 4.445 4.120 0.000 0.000 0.307 130 V C 1.638 177.755 176.094 0.038 0.000 1.071 130 V CA 1.950 64.262 62.300 0.020 0.000 1.199 130 V CB 0.153 31.963 31.823 -0.021 0.000 0.900 130 V HN 1.277 nan 8.190 nan 0.000 0.494 131 G N 2.999 111.823 108.800 0.041 0.000 2.317 131 G HA2 -0.251 3.709 3.960 0.000 0.000 0.227 131 G HA3 -0.251 3.709 3.960 0.000 0.000 0.227 131 G C 0.508 175.445 174.900 0.061 0.000 1.042 131 G CA 0.357 45.489 45.100 0.054 0.000 0.623 131 G HN 0.659 nan 8.290 nan 0.000 0.509 132 V N 1.253 121.207 119.914 0.067 0.000 2.502 132 V HA 0.215 4.335 4.120 0.000 0.000 0.234 132 V C 1.552 177.694 176.094 0.080 0.000 1.072 132 V CA 2.127 64.468 62.300 0.068 0.000 1.094 132 V CB -0.141 31.719 31.823 0.061 0.000 0.761 132 V HN 0.808 nan 8.190 nan 0.000 0.489 133 N N -0.320 118.450 118.700 0.116 0.000 2.451 133 N HA 0.343 5.083 4.740 0.000 0.000 0.271 133 N C 0.842 176.490 175.510 0.230 0.000 1.410 133 N CA 0.556 53.702 53.050 0.161 0.000 0.884 133 N CB 0.954 39.544 38.487 0.172 0.000 1.332 133 N HN 0.254 nan 8.380 nan 0.000 0.498 134 A N 1.066 123.961 122.820 0.125 0.000 2.167 134 A HA -0.125 4.195 4.320 0.000 0.000 0.214 134 A C 1.736 179.303 177.584 -0.028 0.000 1.151 134 A CA 1.167 53.204 52.037 -0.000 0.000 0.735 134 A CB -0.235 18.741 19.000 -0.041 0.000 0.802 134 A HN 0.584 nan 8.150 nan 0.000 0.467 135 D N 0.972 121.396 120.400 0.039 0.000 2.144 135 D HA -0.063 4.577 4.640 0.000 0.000 0.199 135 D C 1.538 177.872 176.300 0.056 0.000 0.984 135 D CA 1.257 55.282 54.000 0.040 0.000 0.834 135 D CB -0.773 40.054 40.800 0.044 0.000 0.955 135 D HN 0.360 nan 8.370 nan 0.000 0.465 136 A N -0.272 122.612 122.820 0.107 0.000 2.250 136 A HA -0.015 4.305 4.320 0.000 0.000 0.208 136 A C 0.309 177.992 177.584 0.165 0.000 1.254 136 A CA -0.331 51.799 52.037 0.156 0.000 0.858 136 A CB -1.384 17.756 19.000 0.235 0.000 0.820 136 A HN 0.343 nan 8.150 nan 0.000 0.484 137 Y N 0.779 120.961 120.300 -0.196 0.000 2.497 137 Y HA 0.379 4.929 4.550 0.000 0.000 0.334 137 Y C 0.432 176.283 175.900 -0.081 0.000 1.199 137 Y CA -0.216 57.653 58.100 -0.386 0.000 1.425 137 Y CB 0.570 38.709 38.460 -0.536 0.000 1.291 137 Y HN 0.061 nan 8.280 nan 0.000 0.562 138 S N 4.356 119.607 115.700 -0.748 0.000 2.707 138 S HA 0.163 4.633 4.470 0.000 0.000 0.303 138 S C 0.378 174.483 174.600 -0.825 0.000 1.132 138 S CA -0.671 57.157 58.200 -0.621 0.000 1.046 138 S CB 0.139 63.206 63.200 -0.222 0.000 1.004 138 S HN 0.929 nan 8.310 nan 0.000 0.483 139 H N 3.790 122.377 119.070 -0.805 0.000 2.496 139 H HA -0.117 4.439 4.556 0.000 0.000 0.296 139 H C 1.485 176.616 175.328 -0.329 0.000 1.107 139 H CA 2.503 58.243 56.048 -0.513 0.000 1.263 139 H CB 0.167 29.725 29.762 -0.340 0.000 1.369 139 H HN 0.748 nan 8.280 nan 0.000 0.541 140 D N 0.090 120.266 120.400 -0.372 0.000 2.324 140 D HA -0.070 4.570 4.640 0.000 0.000 0.235 140 D C -0.418 175.743 176.300 -0.231 0.000 1.095 140 D CA 0.064 53.867 54.000 -0.328 0.000 0.871 140 D CB -0.354 40.330 40.800 -0.193 0.000 0.906 140 D HN 0.491 nan 8.370 nan 0.000 0.522 141 E N 1.244 121.324 120.200 -0.199 0.000 2.109 141 E HA 0.169 4.519 4.350 0.000 0.000 0.278 141 E C -1.613 174.979 176.600 -0.013 0.000 0.954 141 E CA -1.878 54.494 56.400 -0.048 0.000 0.779 141 E CB 2.075 31.819 29.700 0.073 0.000 1.093 141 E HN 0.091 nan 8.360 nan 0.000 0.401 142 P HA 0.049 nan 4.420 nan 0.000 0.222 142 P C 0.139 177.480 177.300 0.069 0.000 1.157 142 P CA 0.605 63.711 63.100 0.011 0.000 0.816 142 P CB 0.904 32.598 31.700 -0.009 0.000 0.813 143 I N 2.359 122.976 120.570 0.078 0.000 2.448 143 I HA 0.329 4.500 4.170 0.000 0.000 0.281 143 I C 0.590 176.774 176.117 0.113 0.000 1.027 143 I CA -1.599 59.756 61.300 0.092 0.000 1.111 143 I CB 1.166 39.212 38.000 0.077 0.000 1.236 143 I HN -0.062 nan 8.210 nan 0.000 0.452 144 I N 1.586 122.243 120.570 0.145 0.000 2.982 144 I HA 0.786 4.956 4.170 0.000 0.000 0.312 144 I C -0.166 176.026 176.117 0.124 0.000 1.041 144 I CA -0.614 60.794 61.300 0.180 0.000 1.053 144 I CB 2.304 40.516 38.000 0.353 0.000 1.248 144 I HN 0.420 nan 8.210 nan 0.000 0.471 145 S N 1.530 117.291 115.700 0.101 0.000 2.536 145 S HA 0.376 4.846 4.470 0.000 0.000 0.298 145 S C -0.132 174.537 174.600 0.115 0.000 1.083 145 S CA -0.638 57.614 58.200 0.086 0.000 0.995 145 S CB 1.378 64.606 63.200 0.046 0.000 1.058 145 S HN 0.796 nan 8.310 nan 0.000 0.488 146 N N 2.472 121.252 118.700 0.133 0.000 2.238 146 N HA 0.473 5.213 4.740 0.000 0.000 0.222 146 N C 0.380 176.024 175.510 0.223 0.000 1.133 146 N CA 0.705 53.836 53.050 0.135 0.000 0.854 146 N CB 0.088 38.597 38.487 0.036 0.000 1.041 146 N HN 0.982 nan 8.380 nan 0.000 0.510 147 A N -0.608 122.318 122.820 0.176 0.000 6.088 147 A HA -0.160 4.160 4.320 0.000 0.000 0.261 147 A C 0.263 177.962 177.584 0.191 0.000 2.138 147 A CA 0.608 52.737 52.037 0.153 0.000 0.708 147 A CB -2.100 16.978 19.000 0.130 0.000 1.068 147 A HN 0.849 nan 8.150 nan 0.000 0.364 148 S N -1.516 114.251 115.700 0.110 0.000 2.718 148 S HA 0.535 5.005 4.470 0.000 0.000 0.300 148 S C 1.409 176.012 174.600 0.006 0.000 1.117 148 S CA 0.222 58.408 58.200 -0.025 0.000 1.002 148 S CB 1.005 64.184 63.200 -0.035 0.000 1.092 148 S HN 2.383 nan 8.310 nan 0.000 0.542 149 C N 0.043 119.243 119.300 -0.167 0.000 2.429 149 C HA -0.011 4.449 4.460 0.000 0.000 0.277 149 C C 2.527 177.646 174.990 0.216 0.000 1.262 149 C CA 1.272 60.360 59.018 0.117 0.000 1.733 149 C CB -2.299 25.549 27.740 0.181 0.000 2.010 149 C HN 0.905 nan 8.230 nan 0.000 0.483 150 T N 1.321 115.979 114.554 0.174 0.000 2.674 150 T HA -0.152 4.198 4.350 0.000 0.000 0.265 150 T C 1.889 176.539 174.700 -0.083 0.000 1.039 150 T CA 2.489 64.607 62.100 0.030 0.000 1.150 150 T CB -0.893 68.033 68.868 0.096 0.000 0.864 150 T HN 0.667 nan 8.240 nan 0.000 0.427 151 T N 1.960 116.506 114.554 -0.012 0.000 2.737 151 T HA -0.138 4.212 4.350 0.000 0.000 0.269 151 T C 1.963 176.657 174.700 -0.008 0.000 1.040 151 T CA 1.456 63.545 62.100 -0.017 0.000 1.142 151 T CB -0.534 68.344 68.868 0.015 0.000 0.861 151 T HN 0.366 nan 8.240 nan 0.000 0.456 152 N N -0.397 118.334 118.700 0.052 0.000 2.381 152 N HA -0.042 4.699 4.740 0.000 0.000 0.182 152 N C 1.892 177.397 175.510 -0.007 0.000 1.025 152 N CA 0.714 53.811 53.050 0.079 0.000 0.888 152 N CB -0.187 38.436 38.487 0.227 0.000 0.965 152 N HN 0.430 nan 8.380 nan 0.000 0.438 153 C N -0.882 118.314 119.300 -0.174 0.000 2.564 153 C HA 0.234 4.694 4.460 0.000 0.000 0.281 153 C C 2.400 177.374 174.990 -0.027 0.000 1.314 153 C CA -0.169 58.698 59.018 -0.252 0.000 1.706 153 C CB -1.095 26.089 27.740 -0.926 0.000 2.109 153 C HN 0.432 nan 8.230 nan 0.000 0.502 154 L N 2.494 123.650 121.223 -0.111 0.000 2.012 154 L HA 0.058 4.398 4.340 0.000 0.000 0.210 154 L C 2.666 179.327 176.870 -0.349 0.000 1.073 154 L CA 2.707 57.403 54.840 -0.240 0.000 0.748 154 L CB -1.123 40.802 42.059 -0.223 0.000 0.891 154 L HN 0.421 nan 8.230 nan 0.000 0.431 155 A N 0.052 122.777 122.820 -0.158 0.000 1.859 155 A HA -0.175 4.145 4.320 0.000 0.000 0.217 155 A C 0.210 177.761 177.584 -0.055 0.000 1.198 155 A CA 2.252 54.225 52.037 -0.106 0.000 0.629 155 A CB -2.212 16.769 19.000 -0.032 0.000 0.830 155 A HN 0.454 nan 8.150 nan 0.000 0.446 156 P HA -0.176 nan 4.420 nan 0.000 0.217 156 P C 1.238 178.641 177.300 0.172 0.000 1.148 156 P CA 1.607 64.767 63.100 0.100 0.000 0.828 156 P CB -0.180 31.593 31.700 0.122 0.000 0.783 157 F N -3.346 116.595 119.950 -0.016 0.000 2.714 157 F HA 0.178 4.706 4.527 0.000 0.000 0.294 157 F C 1.498 177.390 175.800 0.153 0.000 1.120 157 F CA 0.133 58.159 58.000 0.043 0.000 1.398 157 F CB -1.341 37.506 39.000 -0.256 0.000 1.120 157 F HN -0.341 nan 8.300 nan 0.000 0.589 158 V N 1.389 121.114 119.914 -0.314 0.000 2.626 158 V HA -0.218 3.902 4.120 0.000 0.000 0.252 158 V C 2.628 178.713 176.094 -0.015 0.000 1.067 158 V CA 2.069 64.235 62.300 -0.223 0.000 1.081 158 V CB -0.709 30.945 31.823 -0.282 0.000 0.686 158 V HN 0.444 nan 8.190 nan 0.000 0.468 159 K N 0.314 120.726 120.400 0.020 0.000 2.001 159 K HA -0.146 4.174 4.320 0.000 0.000 0.208 159 K C 2.094 178.752 176.600 0.096 0.000 1.048 159 K CA 1.767 58.086 56.287 0.053 0.000 0.932 159 K CB -0.218 32.316 32.500 0.058 0.000 0.715 159 K HN 0.288 nan 8.250 nan 0.000 0.437 160 V N 2.040 122.062 119.914 0.181 0.000 2.287 160 V HA -0.282 3.838 4.120 0.000 0.000 0.248 160 V C 2.450 178.636 176.094 0.153 0.000 1.053 160 V CA 1.773 64.185 62.300 0.187 0.000 1.027 160 V CB -0.478 31.562 31.823 0.362 0.000 0.646 160 V HN 0.333 nan 8.190 nan 0.000 0.447 161 L N 0.007 121.400 121.223 0.283 0.000 1.971 161 L HA -0.269 4.071 4.340 0.000 0.000 0.215 161 L C 2.467 179.465 176.870 0.214 0.000 1.072 161 L CA 2.332 57.375 54.840 0.338 0.000 0.758 161 L CB -0.714 41.528 42.059 0.305 0.000 0.889 161 L HN 0.394 nan 8.230 nan 0.000 0.433 162 D N -0.808 119.661 120.400 0.115 0.000 2.123 162 D HA -0.205 4.435 4.640 0.000 0.000 0.196 162 D C 2.262 178.568 176.300 0.011 0.000 0.992 162 D CA 1.231 55.267 54.000 0.061 0.000 0.833 162 D CB 0.090 40.909 40.800 0.032 0.000 0.954 162 D HN 0.275 nan 8.370 nan 0.000 0.455 163 Q N -0.333 119.459 119.800 -0.013 0.000 2.002 163 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 163 Q C 2.023 177.933 176.000 -0.151 0.000 0.988 163 Q CA 1.541 57.307 55.803 -0.062 0.000 0.843 163 Q CB -0.006 28.698 28.738 -0.056 0.000 0.908 163 Q HN 0.303 nan 8.270 nan 0.000 0.420 164 K N -1.118 119.101 120.400 -0.301 0.000 2.361 164 K HA 0.038 4.358 4.320 0.000 0.000 0.196 164 K C 1.032 177.144 176.600 -0.812 0.000 1.039 164 K CA 0.577 56.494 56.287 -0.618 0.000 1.001 164 K CB 0.461 32.420 32.500 -0.901 0.000 0.795 164 K HN 0.133 nan 8.250 nan 0.000 0.495 165 F N 0.119 120.042 119.950 -0.045 0.000 2.778 165 F HA 0.279 4.806 4.527 0.000 0.000 0.314 165 F C 0.628 176.414 175.800 -0.024 0.000 1.073 165 F CA -0.178 57.796 58.000 -0.042 0.000 1.218 165 F CB 0.815 39.779 39.000 -0.059 0.000 1.037 165 F HN -0.005 nan 8.300 nan 0.000 0.594 166 G N 2.585 111.455 108.800 0.117 0.000 3.316 166 G HA2 -0.221 3.739 3.960 0.000 0.000 0.445 166 G HA3 -0.221 3.739 3.960 0.000 0.000 0.445 166 G C -0.556 174.393 174.900 0.081 0.000 1.002 166 G CA -0.759 44.384 45.100 0.072 0.000 0.818 166 G HN 0.225 nan 8.290 nan 0.000 0.404 167 I N 3.164 123.771 120.570 0.061 0.000 2.396 167 I HA 0.232 4.402 4.170 0.000 0.000 0.289 167 I C 1.726 177.859 176.117 0.026 0.000 1.056 167 I CA -0.612 60.715 61.300 0.045 0.000 1.365 167 I CB 0.828 38.847 38.000 0.030 0.000 1.407 167 I HN 0.475 nan 8.210 nan 0.000 0.509 168 I N 5.702 126.286 120.570 0.022 0.000 2.385 168 I HA -0.003 4.167 4.170 0.000 0.000 0.244 168 I C 0.824 176.945 176.117 0.007 0.000 1.089 168 I CA 0.814 62.123 61.300 0.014 0.000 1.410 168 I CB 0.021 38.030 38.000 0.014 0.000 1.117 168 I HN 0.604 nan 8.210 nan 0.000 0.429 169 K N 0.354 120.757 120.400 0.005 0.000 2.575 169 K HA 0.667 4.987 4.320 0.000 0.000 0.279 169 K C -1.046 175.552 176.600 -0.003 0.000 0.969 169 K CA -0.821 55.466 56.287 -0.001 0.000 0.868 169 K CB 2.242 34.741 32.500 -0.001 0.000 1.457 169 K HN 0.044 nan 8.250 nan 0.000 0.426 170 G N -0.096 108.699 108.800 -0.009 0.000 2.608 170 G HA2 0.569 4.529 3.960 0.000 0.000 0.291 170 G HA3 0.569 4.529 3.960 0.000 0.000 0.291 170 G C -1.735 173.156 174.900 -0.014 0.000 1.425 170 G CA -0.367 44.726 45.100 -0.011 0.000 0.787 170 G HN 0.643 nan 8.290 nan 0.000 0.484 171 T N -0.653 113.893 114.554 -0.012 0.000 2.883 171 T HA 0.697 5.047 4.350 0.000 0.000 0.301 171 T C -1.078 173.616 174.700 -0.011 0.000 1.158 171 T CA -0.557 61.536 62.100 -0.012 0.000 1.007 171 T CB 1.684 70.548 68.868 -0.007 0.000 1.186 171 T HN 1.116 nan 8.240 nan 0.000 0.499 172 M N 2.650 122.244 119.600 -0.011 0.000 2.470 172 M HA 0.551 5.031 4.480 0.000 0.000 0.285 172 M C -1.985 174.316 176.300 0.002 0.000 1.213 172 M CA -0.218 55.079 55.300 -0.005 0.000 0.901 172 M CB 1.763 34.351 32.600 -0.020 0.000 1.718 172 M HN 0.661 nan 8.290 nan 0.000 0.469 173 T N 2.383 116.943 114.554 0.011 0.000 2.879 173 T HA 0.438 4.788 4.350 0.000 0.000 0.290 173 T C -0.917 173.800 174.700 0.028 0.000 0.993 173 T CA -0.328 61.781 62.100 0.014 0.000 0.975 173 T CB 1.482 70.353 68.868 0.005 0.000 0.981 173 T HN 0.691 nan 8.240 nan 0.000 0.439 174 T N 2.632 117.218 114.554 0.054 0.000 2.772 174 T HA 0.396 4.746 4.350 0.000 0.000 0.288 174 T C -0.124 174.636 174.700 0.101 0.000 0.994 174 T CA -0.391 61.771 62.100 0.103 0.000 0.951 174 T CB 0.255 69.239 68.868 0.193 0.000 0.933 174 T HN 0.499 nan 8.240 nan 0.000 0.447 175 T N 6.491 121.074 114.554 0.048 0.000 2.782 175 T HA 0.207 4.557 4.350 0.000 0.000 0.298 175 T C -0.254 174.471 174.700 0.043 0.000 0.944 175 T CA -0.274 61.844 62.100 0.030 0.000 1.001 175 T CB -0.359 68.493 68.868 -0.027 0.000 0.932 175 T HN 0.550 nan 8.240 nan 0.000 0.524 176 H N 1.783 120.847 119.070 -0.010 0.000 2.499 176 H HA 0.393 4.949 4.556 0.000 0.000 0.340 176 H C 0.123 175.418 175.328 -0.055 0.000 1.148 176 H CA -0.442 55.590 56.048 -0.026 0.000 1.215 176 H CB 1.548 31.316 29.762 0.009 0.000 1.529 176 H HN 0.445 nan 8.280 nan 0.000 0.510 177 S N 2.718 118.286 115.700 -0.220 0.000 2.579 177 S HA 0.039 4.509 4.470 0.000 0.000 0.275 177 S C -0.458 174.168 174.600 0.042 0.000 1.345 177 S CA -0.456 57.625 58.200 -0.199 0.000 1.031 177 S CB 0.007 63.015 63.200 -0.320 0.000 0.892 177 S HN 0.434 nan 8.310 nan 0.000 0.529 178 Y N 0.590 120.942 120.300 0.086 0.000 2.426 178 Y HA 0.537 5.087 4.550 0.000 0.000 0.344 178 Y C 0.677 176.630 175.900 0.087 0.000 1.256 178 Y CA -1.184 56.965 58.100 0.081 0.000 1.451 178 Y CB -0.671 37.814 38.460 0.041 0.000 1.342 178 Y HN 0.577 nan 8.280 nan 0.000 0.600 179 T N -2.708 112.053 114.554 0.344 0.000 2.901 179 T HA 0.497 4.847 4.350 0.000 0.000 0.293 179 T C 1.065 175.856 174.700 0.152 0.000 1.084 179 T CA -0.565 61.674 62.100 0.231 0.000 1.008 179 T CB 1.310 70.263 68.868 0.141 0.000 1.170 179 T HN 0.945 nan 8.240 nan 0.000 0.509 180 G N 0.228 109.097 108.800 0.115 0.000 2.581 180 G HA2 -0.280 3.680 3.960 0.000 0.000 0.223 180 G HA3 -0.280 3.680 3.960 0.000 0.000 0.223 180 G C 0.986 175.925 174.900 0.064 0.000 1.094 180 G CA 1.358 46.501 45.100 0.071 0.000 0.736 180 G HN 0.913 nan 8.290 nan 0.000 0.588 181 D N -0.598 119.851 120.400 0.081 0.000 2.312 181 D HA 0.024 4.664 4.640 0.000 0.000 0.211 181 D C 1.516 177.921 176.300 0.176 0.000 0.964 181 D CA 0.279 54.352 54.000 0.121 0.000 0.877 181 D CB 0.066 40.936 40.800 0.118 0.000 0.924 181 D HN 0.404 nan 8.370 nan 0.000 0.515 182 Q N -0.036 119.812 119.800 0.081 0.000 2.256 182 Q HA 0.347 4.688 4.340 0.000 0.000 0.232 182 Q C -0.166 175.847 176.000 0.021 0.000 0.965 182 Q CA -0.794 55.020 55.803 0.019 0.000 0.908 182 Q CB 1.022 29.754 28.738 -0.010 0.000 1.209 182 Q HN 0.026 nan 8.270 nan 0.000 0.489 183 R N 1.203 121.706 120.500 0.005 0.000 2.457 183 R HA 0.136 4.476 4.340 0.000 0.000 0.284 183 R C 0.594 176.857 176.300 -0.063 0.000 1.024 183 R CA -0.428 55.671 56.100 -0.001 0.000 1.025 183 R CB 0.417 30.735 30.300 0.029 0.000 1.063 183 R HN 0.578 nan 8.270 nan 0.000 0.493 184 L N 1.529 122.711 121.223 -0.068 0.000 2.109 184 L HA 0.146 4.486 4.340 0.000 0.000 0.207 184 L C 0.262 177.094 176.870 -0.063 0.000 1.086 184 L CA 1.760 56.543 54.840 -0.096 0.000 0.760 184 L CB 0.090 42.102 42.059 -0.078 0.000 0.910 184 L HN 0.452 nan 8.230 nan 0.000 0.437 185 L N -0.961 120.241 121.223 -0.036 0.000 2.376 185 L HA 0.330 4.671 4.340 0.000 0.000 0.258 185 L C -0.814 176.049 176.870 -0.012 0.000 1.013 185 L CA -1.272 53.555 54.840 -0.022 0.000 0.822 185 L CB 1.549 43.599 42.059 -0.016 0.000 1.388 185 L HN -0.255 nan 8.230 nan 0.000 0.413 186 D N 2.347 122.743 120.400 -0.008 0.000 2.554 186 D HA 0.326 4.966 4.640 0.000 0.000 0.251 186 D C -0.191 176.113 176.300 0.007 0.000 1.213 186 D CA 0.811 54.811 54.000 -0.001 0.000 0.900 186 D CB 0.578 41.377 40.800 -0.001 0.000 1.135 186 D HN 0.629 nan 8.370 nan 0.000 0.522 187 A N 2.044 124.874 122.820 0.018 0.000 2.609 187 A HA 0.576 4.896 4.320 0.000 0.000 0.291 187 A C 0.333 177.946 177.584 0.048 0.000 1.096 187 A CA -0.755 51.298 52.037 0.025 0.000 0.684 187 A CB 1.154 20.166 19.000 0.020 0.000 1.282 187 A HN 0.331 nan 8.150 nan 0.000 0.412 191 R N 0.963 121.534 120.500 0.117 0.000 2.093 191 R HA -0.028 4.312 4.340 0.000 0.000 0.224 191 R C -0.026 176.368 176.300 0.157 0.000 1.101 191 R CA 0.877 57.035 56.100 0.097 0.000 0.979 191 R CB -0.106 30.213 30.300 0.032 0.000 0.877 191 R HN 0.305 nan 8.270 nan 0.000 0.441 192 D N 1.652 122.237 120.400 0.308 0.000 2.316 192 D HA 0.074 4.714 4.640 0.000 0.000 0.245 192 D C 0.926 177.242 176.300 0.028 0.000 1.171 192 D CA -0.232 53.831 54.000 0.105 0.000 0.856 192 D CB 1.144 41.950 40.800 0.009 0.000 1.090 192 D HN 0.150 nan 8.370 nan 0.000 0.476 193 L N 3.579 124.811 121.223 0.015 0.000 2.622 193 L HA 0.014 4.354 4.340 0.000 0.000 0.233 193 L C 2.092 178.944 176.870 -0.031 0.000 1.156 193 L CA 0.399 55.240 54.840 0.002 0.000 0.866 193 L CB -0.001 42.062 42.059 0.007 0.000 0.980 193 L HN 0.296 nan 8.230 nan 0.000 0.448 194 R N -0.797 119.663 120.500 -0.067 0.000 2.191 194 R HA 0.123 4.463 4.340 0.000 0.000 0.196 194 R C 1.929 178.150 176.300 -0.133 0.000 0.991 194 R CA -0.077 55.978 56.100 -0.074 0.000 1.075 194 R CB 0.184 30.451 30.300 -0.055 0.000 1.040 194 R HN 0.171 nan 8.270 nan 0.000 0.526 195 R N 0.654 120.997 120.500 -0.261 0.000 2.339 195 R HA 0.080 4.420 4.340 0.000 0.000 0.199 195 R C 1.483 177.527 176.300 -0.426 0.000 1.018 195 R CA 0.721 56.559 56.100 -0.436 0.000 1.036 195 R CB 0.159 29.978 30.300 -0.803 0.000 0.899 195 R HN 0.127 nan 8.270 nan 0.000 0.473 196 A N 0.746 123.432 122.820 -0.224 0.000 2.218 196 A HA 0.068 4.388 4.320 0.000 0.000 0.209 196 A C 0.430 177.998 177.584 -0.026 0.000 1.168 196 A CA 0.106 52.120 52.037 -0.038 0.000 0.804 196 A CB 0.229 19.258 19.000 0.049 0.000 0.834 196 A HN -0.018 nan 8.150 nan 0.000 0.482 197 R N 0.146 120.617 120.500 -0.048 0.000 2.410 197 R HA 0.496 4.836 4.340 0.000 0.000 0.288 197 R C 0.249 176.532 176.300 -0.029 0.000 1.051 197 R CA 0.003 56.087 56.100 -0.028 0.000 1.021 197 R CB 0.020 30.307 30.300 -0.023 0.000 1.032 197 R HN 0.208 nan 8.270 nan 0.000 0.481 198 A N 2.127 124.934 122.820 -0.022 0.000 2.547 198 A HA 0.041 4.361 4.320 0.000 0.000 0.269 198 A C 1.476 179.042 177.584 -0.030 0.000 1.041 198 A CA 0.884 52.903 52.037 -0.030 0.000 0.855 198 A CB -0.344 18.645 19.000 -0.019 0.000 0.934 198 A HN 0.862 nan 8.150 nan 0.000 0.521 199 A N 3.212 125.992 122.820 -0.067 0.000 1.972 199 A HA 0.157 4.477 4.320 0.000 0.000 0.219 199 A C 2.134 179.744 177.584 0.044 0.000 1.169 199 A CA 1.904 53.914 52.037 -0.045 0.000 0.635 199 A CB -0.384 18.512 19.000 -0.173 0.000 0.810 199 A HN 1.827 nan 8.150 nan 0.000 0.446 200 A N -1.264 121.539 122.820 -0.028 0.000 2.251 200 A HA 0.485 4.805 4.320 0.000 0.000 0.209 200 A C 1.526 179.162 177.584 0.087 0.000 1.187 200 A CA 0.331 52.434 52.037 0.110 0.000 0.823 200 A CB -0.271 18.761 19.000 0.053 0.000 0.846 200 A HN 0.429 nan 8.150 nan 0.000 0.486 201 L N -1.562 119.691 121.223 0.050 0.000 2.701 201 L HA 0.274 4.614 4.340 0.000 0.000 0.238 201 L C -0.190 176.703 176.870 0.039 0.000 1.106 201 L CA -0.034 54.829 54.840 0.038 0.000 0.898 201 L CB 0.115 42.185 42.059 0.018 0.000 1.188 201 L HN 0.263 nan 8.230 nan 0.000 0.508 202 N N -0.652 118.076 118.700 0.047 0.000 2.509 202 N HA 0.512 5.252 4.740 0.000 0.000 0.280 202 N C -1.039 174.501 175.510 0.049 0.000 1.306 202 N CA -0.650 52.424 53.050 0.039 0.000 0.782 202 N CB 2.225 40.726 38.487 0.023 0.000 1.493 202 N HN -0.107 nan 8.380 nan 0.000 0.498 203 I N 1.472 122.063 120.570 0.034 0.000 2.304 203 I HA 0.297 4.467 4.170 0.000 0.000 0.291 203 I C -0.841 175.290 176.117 0.024 0.000 1.018 203 I CA -0.666 60.654 61.300 0.033 0.000 1.260 203 I CB 0.829 38.844 38.000 0.024 0.000 1.390 203 I HN 0.113 nan 8.210 nan 0.000 0.475 204 V N 9.023 128.953 119.914 0.027 0.000 2.350 204 V HA 0.316 4.436 4.120 0.000 0.000 0.285 204 V C -2.343 173.753 176.094 0.004 0.000 1.014 204 V CA -1.813 60.493 62.300 0.010 0.000 0.831 204 V CB 1.546 33.370 31.823 0.003 0.000 1.000 204 V HN 0.548 nan 8.190 nan 0.000 0.433 205 P HA 0.382 nan 4.420 nan 0.000 0.282 205 P C -0.382 176.907 177.300 -0.018 0.000 1.262 205 P CA 0.125 63.222 63.100 -0.005 0.000 0.773 205 P CB 1.023 32.721 31.700 -0.004 0.000 0.879 206 T N 1.152 115.694 114.554 -0.020 0.000 2.896 206 T HA 0.510 4.860 4.350 0.000 0.000 0.297 206 T C -0.228 174.456 174.700 -0.026 0.000 1.108 206 T CA -0.474 61.606 62.100 -0.033 0.000 1.004 206 T CB 0.744 69.582 68.868 -0.050 0.000 1.159 206 T HN 0.345 nan 8.240 nan 0.000 0.499 207 S N 1.771 117.456 115.700 -0.025 0.000 2.624 207 S HA 0.666 5.136 4.470 0.000 0.000 0.263 207 S C 0.163 174.745 174.600 -0.029 0.000 1.287 207 S CA -0.347 57.841 58.200 -0.021 0.000 0.990 207 S CB 1.305 64.495 63.200 -0.016 0.000 0.950 207 S HN 0.844 nan 8.310 nan 0.000 0.561 208 T N -1.178 113.361 114.554 -0.025 0.000 2.864 208 T HA 0.645 4.995 4.350 0.000 0.000 0.299 208 T C 0.716 175.402 174.700 -0.024 0.000 1.166 208 T CA -0.096 61.985 62.100 -0.031 0.000 1.007 208 T CB 1.144 69.995 68.868 -0.029 0.000 1.219 208 T HN 0.854 nan 8.240 nan 0.000 0.506 209 G N 0.258 109.043 108.800 -0.026 0.000 2.848 209 G HA2 0.396 4.356 3.960 0.000 0.000 0.213 209 G HA3 0.396 4.356 3.960 0.000 0.000 0.213 209 G C 1.677 176.563 174.900 -0.023 0.000 1.101 209 G CA 0.862 45.950 45.100 -0.021 0.000 0.778 209 G HN 0.997 nan 8.290 nan 0.000 0.536 210 A N 1.631 124.436 122.820 -0.024 0.000 1.954 210 A HA -0.052 4.268 4.320 0.000 0.000 0.222 210 A C 2.734 180.295 177.584 -0.039 0.000 1.199 210 A CA 2.776 54.796 52.037 -0.028 0.000 0.657 210 A CB -0.885 18.100 19.000 -0.025 0.000 0.823 210 A HN 0.923 nan 8.150 nan 0.000 0.463 211 A N -0.347 122.452 122.820 -0.036 0.000 1.834 211 A HA -0.219 4.101 4.320 0.000 0.000 0.216 211 A C 2.097 179.658 177.584 -0.038 0.000 1.203 211 A CA 2.009 54.022 52.037 -0.040 0.000 0.621 211 A CB -0.554 18.428 19.000 -0.030 0.000 0.841 211 A HN 0.581 nan 8.150 nan 0.000 0.446 212 K N -0.309 120.074 120.400 -0.029 0.000 2.296 212 K HA 0.167 4.487 4.320 0.000 0.000 0.200 212 K C 2.104 178.688 176.600 -0.026 0.000 1.048 212 K CA 0.711 56.983 56.287 -0.026 0.000 0.966 212 K CB -0.215 32.273 32.500 -0.020 0.000 0.754 212 K HN 0.442 nan 8.250 nan 0.000 0.466 213 A N 1.208 124.013 122.820 -0.026 0.000 1.972 213 A HA -0.103 4.217 4.320 0.000 0.000 0.219 213 A C 2.297 179.865 177.584 -0.027 0.000 1.169 213 A CA 1.150 53.173 52.037 -0.023 0.000 0.635 213 A CB -0.558 18.432 19.000 -0.017 0.000 0.810 213 A HN 0.062 nan 8.150 nan 0.000 0.446 214 V N -0.067 119.826 119.914 -0.036 0.000 2.490 214 V HA -0.268 3.852 4.120 0.000 0.000 0.250 214 V C 2.997 179.071 176.094 -0.034 0.000 1.061 214 V CA 1.693 63.968 62.300 -0.042 0.000 1.064 214 V CB -1.213 30.570 31.823 -0.068 0.000 0.670 214 V HN 0.622 nan 8.190 nan 0.000 0.461 215 A N 0.189 122.990 122.820 -0.031 0.000 1.908 215 A HA -0.200 4.120 4.320 0.000 0.000 0.218 215 A C 2.159 179.728 177.584 -0.024 0.000 1.181 215 A CA 1.899 53.920 52.037 -0.026 0.000 0.627 215 A CB -0.559 18.427 19.000 -0.023 0.000 0.818 215 A HN 0.545 nan 8.150 nan 0.000 0.445 216 L N -0.194 121.012 121.223 -0.029 0.000 2.191 216 L HA -0.147 4.193 4.340 0.000 0.000 0.212 216 L C 2.279 179.127 176.870 -0.036 0.000 1.103 216 L CA 1.425 56.241 54.840 -0.038 0.000 0.769 216 L CB -0.542 41.486 42.059 -0.051 0.000 0.908 216 L HN 0.488 nan 8.230 nan 0.000 0.438 217 V N -4.341 115.561 119.914 -0.020 0.000 3.565 217 V HA 0.185 4.305 4.120 0.000 0.000 0.260 217 V C 0.929 177.029 176.094 0.011 0.000 1.231 217 V CA 0.043 62.344 62.300 0.002 0.000 1.100 217 V CB 0.210 32.043 31.823 0.017 0.000 0.807 217 V HN 0.228 nan 8.190 nan 0.000 0.454 218 L N 0.947 122.169 121.223 -0.003 0.000 2.480 218 L HA 0.428 4.768 4.340 0.000 0.000 0.253 218 L C -1.981 174.885 176.870 -0.007 0.000 1.324 218 L CA -1.373 53.466 54.840 -0.001 0.000 0.916 218 L CB 1.773 43.827 42.059 -0.008 0.000 1.160 218 L HN 0.015 nan 8.230 nan 0.000 0.503 219 P HA -0.229 nan 4.420 nan 0.000 0.218 219 P C 1.270 178.566 177.300 -0.007 0.000 1.152 219 P CA 1.353 64.449 63.100 -0.007 0.000 0.857 219 P CB 0.225 31.923 31.700 -0.003 0.000 0.787 220 N N -1.124 117.574 118.700 -0.004 0.000 2.430 220 N HA -0.117 4.623 4.740 0.000 0.000 0.186 220 N C 1.255 176.761 175.510 -0.006 0.000 1.032 220 N CA 0.801 53.849 53.050 -0.003 0.000 0.893 220 N CB -0.618 37.868 38.487 -0.000 0.000 0.957 220 N HN 0.001 nan 8.380 nan 0.000 0.442 221 L N 0.010 121.226 121.223 -0.011 0.000 2.592 221 L HA 0.149 4.489 4.340 0.000 0.000 0.227 221 L C 0.627 177.487 176.870 -0.017 0.000 1.127 221 L CA 0.296 55.126 54.840 -0.017 0.000 0.884 221 L CB -0.900 41.142 42.059 -0.027 0.000 1.065 221 L HN 0.111 nan 8.230 nan 0.000 0.457 222 K N 1.194 121.586 120.400 -0.014 0.000 2.473 222 K HA 0.000 4.320 4.320 0.000 0.000 0.277 222 K C 1.188 177.781 176.600 -0.012 0.000 1.052 222 K CA 1.069 57.348 56.287 -0.014 0.000 1.114 222 K CB 0.018 32.511 32.500 -0.012 0.000 0.869 222 K HN 0.432 nan 8.250 nan 0.000 0.481 223 G N 4.035 112.826 108.800 -0.014 0.000 2.184 223 G HA2 -0.333 3.627 3.960 0.000 0.000 0.264 223 G HA3 -0.333 3.627 3.960 0.000 0.000 0.264 223 G C 0.874 175.767 174.900 -0.012 0.000 0.975 223 G CA 0.787 45.880 45.100 -0.012 0.000 0.642 223 G HN 0.680 nan 8.290 nan 0.000 0.536 224 K N -0.727 119.665 120.400 -0.014 0.000 2.356 224 K HA 0.428 4.748 4.320 0.000 0.000 0.195 224 K C 1.068 177.657 176.600 -0.018 0.000 1.037 224 K CA 0.333 56.612 56.287 -0.013 0.000 1.014 224 K CB 0.288 32.781 32.500 -0.012 0.000 0.815 224 K HN 0.422 nan 8.250 nan 0.000 0.507 225 L N 0.022 121.231 121.223 -0.024 0.000 2.279 225 L HA 0.451 4.791 4.340 0.000 0.000 0.262 225 L C -0.640 176.215 176.870 -0.025 0.000 1.019 225 L CA -1.258 53.565 54.840 -0.029 0.000 0.823 225 L CB 1.534 43.566 42.059 -0.045 0.000 1.358 225 L HN -0.061 nan 8.230 nan 0.000 0.432 226 N N -0.763 117.922 118.700 -0.025 0.000 3.217 226 N HA 0.611 5.351 4.740 0.000 0.000 0.236 226 N C -1.354 174.145 175.510 -0.018 0.000 1.136 226 N CA 0.079 53.117 53.050 -0.020 0.000 0.997 226 N CB 2.067 40.546 38.487 -0.015 0.000 1.658 226 N HN 0.862 nan 8.380 nan 0.000 0.527 227 G N 0.459 109.249 108.800 -0.016 0.000 2.619 227 G HA2 0.697 4.657 3.960 0.000 0.000 0.305 227 G HA3 0.697 4.657 3.960 0.000 0.000 0.305 227 G C -1.237 173.658 174.900 -0.009 0.000 1.330 227 G CA -0.334 44.759 45.100 -0.012 0.000 0.789 227 G HN 0.829 nan 8.290 nan 0.000 0.487 228 I N -3.333 117.234 120.570 -0.004 0.000 3.343 228 I HA 0.960 5.130 4.170 0.000 0.000 0.315 228 I C -0.439 175.680 176.117 0.004 0.000 1.153 228 I CA -1.568 59.730 61.300 -0.004 0.000 0.952 228 I CB 2.008 40.006 38.000 -0.003 0.000 1.287 228 I HN 1.015 nan 8.210 nan 0.000 0.472 229 A N 2.287 125.108 122.820 0.002 0.000 2.413 229 A HA 0.874 5.194 4.320 0.000 0.000 0.307 229 A C -1.214 176.382 177.584 0.019 0.000 1.087 229 A CA -0.675 51.371 52.037 0.016 0.000 0.750 229 A CB 1.769 20.763 19.000 -0.010 0.000 1.296 229 A HN 0.704 nan 8.150 nan 0.000 0.423 230 L N 2.737 123.985 121.223 0.042 0.000 2.427 230 L HA 0.365 4.705 4.340 0.000 0.000 0.264 230 L C -0.413 176.495 176.870 0.063 0.000 0.989 230 L CA -0.862 54.000 54.840 0.038 0.000 0.865 230 L CB 1.298 43.373 42.059 0.027 0.000 1.209 230 L HN 0.649 nan 8.230 nan 0.000 0.430 231 R N 2.448 122.985 120.500 0.062 0.000 2.401 231 R HA 0.392 4.732 4.340 0.000 0.000 0.299 231 R C -0.271 176.078 176.300 0.082 0.000 1.064 231 R CA -0.173 55.983 56.100 0.093 0.000 1.000 231 R CB 1.145 31.497 30.300 0.086 0.000 0.973 231 R HN 0.435 nan 8.270 nan 0.000 0.438 232 V N 0.805 120.763 119.914 0.072 0.000 2.960 232 V HA 0.567 4.687 4.120 0.000 0.000 0.315 232 V C -2.363 173.761 176.094 0.050 0.000 1.087 232 V CA -2.731 59.600 62.300 0.052 0.000 0.982 232 V CB 2.456 34.290 31.823 0.019 0.000 1.039 232 V HN 0.445 nan 8.190 nan 0.000 0.437 233 P HA 0.178 nan 4.420 nan 0.000 0.237 233 P C -0.295 176.968 177.300 -0.061 0.000 1.701 233 P CA 0.603 63.778 63.100 0.125 0.000 0.955 233 P CB -0.794 30.991 31.700 0.142 0.000 1.937 234 T N -3.218 111.126 114.554 -0.350 0.000 2.881 234 T HA 0.379 4.729 4.350 0.000 0.000 0.290 234 T C -2.211 171.976 174.700 -0.856 0.000 1.000 234 T CA -2.536 59.325 62.100 -0.398 0.000 0.978 234 T CB 2.420 71.166 68.868 -0.204 0.000 0.997 234 T HN -0.148 nan 8.240 nan 0.000 0.443 235 P HA 0.054 nan 4.420 nan 0.000 0.230 235 P C -0.034 177.120 177.300 -0.244 0.000 1.158 235 P CA 0.575 63.382 63.100 -0.489 0.000 0.769 235 P CB 0.081 31.753 31.700 -0.047 0.000 0.807 236 N N -1.795 116.765 118.700 -0.233 0.000 3.171 236 N HA 0.276 5.016 4.740 0.000 0.000 0.239 236 N C -1.974 173.439 175.510 -0.161 0.000 1.275 236 N CA -0.278 52.676 53.050 -0.160 0.000 0.920 236 N CB 0.970 39.412 38.487 -0.075 0.000 1.554 236 N HN -0.273 nan 8.380 nan 0.000 0.504 237 V N 0.507 120.301 119.914 -0.201 0.000 3.264 237 V HA -0.079 4.041 4.120 0.000 0.000 0.470 237 V C -0.718 175.201 176.094 -0.292 0.000 0.682 237 V CA 0.291 62.477 62.300 -0.190 0.000 2.011 237 V CB -1.283 30.530 31.823 -0.016 0.000 2.470 237 V HN 0.783 nan 8.190 nan 0.000 0.498 238 S N 2.618 117.984 115.700 -0.556 0.000 2.704 238 S HA 0.918 5.388 4.470 0.000 0.000 0.296 238 S C -0.607 173.837 174.600 -0.259 0.000 1.138 238 S CA -0.302 57.582 58.200 -0.527 0.000 0.875 238 S CB 2.613 65.234 63.200 -0.966 0.000 1.151 238 S HN 1.459 nan 8.310 nan 0.000 0.500 239 V N 1.667 121.523 119.914 -0.097 0.000 2.841 239 V HA 0.796 4.916 4.120 0.000 0.000 0.310 239 V C -1.083 175.017 176.094 0.011 0.000 1.090 239 V CA -0.638 61.578 62.300 -0.140 0.000 0.930 239 V CB 1.870 33.251 31.823 -0.735 0.000 1.014 239 V HN 0.787 nan 8.190 nan 0.000 0.425 240 V N 3.946 123.877 119.914 0.028 0.000 2.459 240 V HA 0.733 4.853 4.120 0.000 0.000 0.295 240 V C -0.888 175.203 176.094 -0.005 0.000 1.029 240 V CA -0.263 62.070 62.300 0.056 0.000 0.874 240 V CB 1.754 33.636 31.823 0.099 0.000 0.985 240 V HN 0.977 nan 8.190 nan 0.000 0.438 241 D N 5.143 125.545 120.400 0.003 0.000 2.441 241 D HA 0.427 5.067 4.640 0.000 0.000 0.231 241 D C -0.939 175.391 176.300 0.049 0.000 1.073 241 D CA -0.238 53.758 54.000 -0.007 0.000 0.850 241 D CB 1.490 42.265 40.800 -0.040 0.000 1.062 241 D HN 0.682 nan 8.370 nan 0.000 0.524 242 L N 4.295 125.586 121.223 0.113 0.000 2.325 242 L HA 0.626 4.966 4.340 0.000 0.000 0.278 242 L C -1.333 175.585 176.870 0.079 0.000 1.023 242 L CA -0.632 54.274 54.840 0.110 0.000 0.811 242 L CB 1.865 44.043 42.059 0.198 0.000 1.249 242 L HN 0.221 nan 8.230 nan 0.000 0.431 243 V N 5.569 125.507 119.914 0.040 0.000 2.482 243 V HA 0.658 4.778 4.120 0.000 0.000 0.295 243 V C -0.751 175.352 176.094 0.015 0.000 1.026 243 V CA -0.511 61.804 62.300 0.026 0.000 0.856 243 V CB 1.880 33.710 31.823 0.011 0.000 1.001 243 V HN 0.682 nan 8.190 nan 0.000 0.424 244 V N 2.140 122.063 119.914 0.015 0.000 2.876 244 V HA 0.678 4.799 4.120 0.000 0.000 0.312 244 V C -0.674 175.419 176.094 -0.001 0.000 1.085 244 V CA -0.834 61.470 62.300 0.007 0.000 0.945 244 V CB 1.872 33.705 31.823 0.017 0.000 1.017 244 V HN 0.873 nan 8.190 nan 0.000 0.428 245 Q N 2.080 121.880 119.800 0.001 0.000 2.278 245 Q HA 0.702 5.042 4.340 0.000 0.000 0.257 245 Q C -0.517 175.488 176.000 0.009 0.000 0.928 245 Q CA -0.556 55.247 55.803 -0.001 0.000 0.932 245 Q CB 1.910 30.649 28.738 0.003 0.000 1.221 245 Q HN 1.124 nan 8.270 nan 0.000 0.434 246 V N 0.690 120.608 119.914 0.006 0.000 3.284 246 V HA 0.571 4.691 4.120 0.000 0.000 0.309 246 V C 0.201 176.323 176.094 0.046 0.000 1.190 246 V CA -0.326 61.996 62.300 0.037 0.000 1.038 246 V CB 1.522 33.365 31.823 0.034 0.000 1.198 246 V HN 0.861 nan 8.190 nan 0.000 0.465 247 S N -0.700 115.047 115.700 0.077 0.000 2.433 247 S HA 0.159 4.629 4.470 0.000 0.000 0.216 247 S C 0.897 175.544 174.600 0.077 0.000 1.031 247 S CA 0.496 58.735 58.200 0.064 0.000 0.931 247 S CB -0.279 62.955 63.200 0.056 0.000 0.875 247 S HN 0.835 nan 8.310 nan 0.000 0.553 248 K N 3.107 123.579 120.400 0.120 0.000 2.453 248 K HA -0.004 4.316 4.320 0.000 0.000 0.280 248 K C -0.636 176.043 176.600 0.131 0.000 1.045 248 K CA 0.320 56.690 56.287 0.139 0.000 1.059 248 K CB 0.253 32.873 32.500 0.201 0.000 0.901 248 K HN 0.066 nan 8.250 nan 0.000 0.475 249 K N 2.492 122.949 120.400 0.095 0.000 2.436 249 K HA 0.015 4.335 4.320 0.000 0.000 0.275 249 K C 0.109 176.768 176.600 0.098 0.000 0.999 249 K CA 0.378 56.709 56.287 0.074 0.000 0.980 249 K CB 1.145 33.688 32.500 0.071 0.000 0.919 249 K HN 0.664 nan 8.250 nan 0.000 0.484 250 T N 1.603 116.180 114.554 0.038 0.000 2.754 250 T HA 0.677 5.027 4.350 0.000 0.000 0.296 250 T C -1.874 172.873 174.700 0.079 0.000 1.205 250 T CA -0.839 61.262 62.100 0.001 0.000 1.009 250 T CB 0.585 69.243 68.868 -0.350 0.000 1.368 250 T HN 0.405 nan 8.240 nan 0.000 0.509 251 F N -0.298 119.591 119.950 -0.102 0.000 2.599 251 F HA 0.858 5.385 4.527 0.000 0.000 0.311 251 F C 1.036 176.777 175.800 -0.099 0.000 1.076 251 F CA -0.806 57.146 58.000 -0.080 0.000 0.937 251 F CB 0.497 39.474 39.000 -0.037 0.000 1.282 251 F HN 0.634 nan 8.300 nan 0.000 0.460 252 A N 0.525 123.356 122.820 0.020 0.000 1.915 252 A HA -0.250 4.070 4.320 0.000 0.000 0.220 252 A C 1.955 179.487 177.584 -0.085 0.000 1.198 252 A CA 2.522 54.529 52.037 -0.049 0.000 0.647 252 A CB -0.944 18.073 19.000 0.029 0.000 0.825 252 A HN 0.906 nan 8.150 nan 0.000 0.456 253 E N -0.558 119.671 120.200 0.048 0.000 2.204 253 E HA -0.147 4.203 4.350 0.000 0.000 0.194 253 E C 1.951 178.446 176.600 -0.176 0.000 0.989 253 E CA 1.333 57.756 56.400 0.039 0.000 0.824 253 E CB -0.163 29.686 29.700 0.249 0.000 0.756 253 E HN 0.790 nan 8.360 nan 0.000 0.477 254 E N -0.685 119.100 120.200 -0.692 0.000 2.107 254 E HA -0.117 4.233 4.350 0.000 0.000 0.191 254 E C 1.876 178.256 176.600 -0.366 0.000 0.982 254 E CA 1.001 56.971 56.400 -0.716 0.000 0.809 254 E CB 0.140 28.965 29.700 -1.458 0.000 0.756 254 E HN 0.122 nan 8.360 nan 0.000 0.459 255 V N 1.740 121.383 119.914 -0.453 0.000 2.287 255 V HA -0.306 3.814 4.120 0.000 0.000 0.248 255 V C 1.911 177.744 176.094 -0.434 0.000 1.053 255 V CA 2.315 64.337 62.300 -0.463 0.000 1.027 255 V CB -0.749 30.767 31.823 -0.511 0.000 0.646 255 V HN 0.363 nan 8.190 nan 0.000 0.447 256 N N -0.035 118.546 118.700 -0.199 0.000 2.188 256 N HA -0.118 4.622 4.740 0.000 0.000 0.184 256 N C 1.894 177.400 175.510 -0.007 0.000 1.018 256 N CA 1.068 54.113 53.050 -0.007 0.000 0.858 256 N CB -0.258 38.258 38.487 0.049 0.000 0.989 256 N HN 0.495 nan 8.380 nan 0.000 0.426 257 A N 1.200 123.986 122.820 -0.058 0.000 1.933 257 A HA -0.008 4.312 4.320 0.000 0.000 0.218 257 A C 2.315 179.883 177.584 -0.028 0.000 1.175 257 A CA 1.544 53.569 52.037 -0.021 0.000 0.628 257 A CB -0.705 18.279 19.000 -0.026 0.000 0.814 257 A HN 0.341 nan 8.150 nan 0.000 0.444 258 A N -0.542 122.219 122.820 -0.098 0.000 1.865 258 A HA -0.031 4.289 4.320 0.000 0.000 0.217 258 A C 1.901 179.473 177.584 -0.019 0.000 1.191 258 A CA 1.724 53.692 52.037 -0.116 0.000 0.623 258 A CB -0.830 18.062 19.000 -0.181 0.000 0.826 258 A HN 0.438 nan 8.150 nan 0.000 0.444 259 F N 0.104 120.087 119.950 0.054 0.000 2.126 259 F HA -0.126 4.401 4.527 0.000 0.000 0.299 259 F C 2.577 178.380 175.800 0.006 0.000 1.096 259 F CA 1.348 59.366 58.000 0.029 0.000 1.255 259 F CB -0.770 38.229 39.000 -0.002 0.000 0.997 259 F HN 0.155 nan 8.300 nan 0.000 0.479 260 R N 0.235 120.846 120.500 0.185 0.000 2.073 260 R HA -0.153 4.187 4.340 0.000 0.000 0.234 260 R C 1.870 178.217 176.300 0.077 0.000 1.134 260 R CA 1.618 57.777 56.100 0.098 0.000 0.952 260 R CB -0.727 29.613 30.300 0.066 0.000 0.850 260 R HN 0.275 nan 8.270 nan 0.000 0.433 261 D N 0.447 120.886 120.400 0.064 0.000 2.104 261 D HA -0.117 4.523 4.640 0.000 0.000 0.194 261 D C 1.943 178.281 176.300 0.062 0.000 0.994 261 D CA 1.401 55.429 54.000 0.047 0.000 0.830 261 D CB -0.260 40.553 40.800 0.021 0.000 0.959 261 D HN 0.060 nan 8.370 nan 0.000 0.452 262 S N 0.468 116.221 115.700 0.089 0.000 2.399 262 S HA -0.119 4.351 4.470 0.000 0.000 0.231 262 S C 2.034 176.695 174.600 0.102 0.000 1.022 262 S CA 0.979 59.241 58.200 0.103 0.000 0.983 262 S CB -0.111 63.182 63.200 0.156 0.000 0.803 262 S HN 0.372 nan 8.310 nan 0.000 0.480 263 A N 0.709 123.588 122.820 0.098 0.000 2.066 263 A HA 0.016 4.336 4.320 0.000 0.000 0.218 263 A C 1.887 179.521 177.584 0.083 0.000 1.157 263 A CA 1.077 53.161 52.037 0.079 0.000 0.670 263 A CB -0.214 18.801 19.000 0.025 0.000 0.804 263 A HN 0.329 nan 8.150 nan 0.000 0.453 264 E N -0.678 119.564 120.200 0.070 0.000 2.452 264 E HA 0.134 4.484 4.350 0.000 0.000 0.197 264 E C 1.325 177.961 176.600 0.060 0.000 1.022 264 E CA 0.596 57.034 56.400 0.064 0.000 0.890 264 E CB 0.304 30.034 29.700 0.050 0.000 0.918 264 E HN 0.629 nan 8.360 nan 0.000 0.496 265 K N -0.241 120.195 120.400 0.061 0.000 4.650 265 K HA 0.107 4.427 4.320 0.000 0.000 0.256 265 K C 1.332 177.966 176.600 0.056 0.000 1.139 265 K CA 0.048 56.366 56.287 0.052 0.000 1.927 265 K CB -0.131 32.393 32.500 0.040 0.000 2.928 265 K HN -0.082 nan 8.250 nan 0.000 0.661 266 E N 2.239 122.470 120.200 0.052 0.000 2.455 266 E HA -0.174 4.177 4.350 0.000 0.000 0.202 266 E C 0.997 177.638 176.600 0.068 0.000 1.045 266 E CA 1.359 57.791 56.400 0.053 0.000 0.872 266 E CB 0.011 29.738 29.700 0.045 0.000 0.792 266 E HN 0.372 nan 8.360 nan 0.000 0.542 267 L N 0.491 121.766 121.223 0.085 0.000 3.184 267 L HA 0.248 4.588 4.340 0.000 0.000 0.283 267 L C 0.692 177.640 176.870 0.130 0.000 1.218 267 L CA -0.560 54.343 54.840 0.105 0.000 1.028 267 L CB 0.414 42.544 42.059 0.119 0.000 1.400 267 L HN -0.104 nan 8.230 nan 0.000 0.591 268 K N 0.856 121.326 120.400 0.115 0.000 2.550 268 K HA 0.041 4.361 4.320 0.000 0.000 0.280 268 K C 1.375 178.071 176.600 0.160 0.000 0.987 268 K CA 1.322 57.694 56.287 0.141 0.000 1.048 268 K CB 0.310 32.869 32.500 0.098 0.000 0.879 268 K HN 0.255 nan 8.250 nan 0.000 0.491 269 G N 3.475 112.427 108.800 0.254 0.000 2.220 269 G HA2 -0.258 3.702 3.960 0.000 0.000 0.269 269 G HA3 -0.258 3.702 3.960 0.000 0.000 0.269 269 G C 0.555 175.521 174.900 0.111 0.000 0.977 269 G CA 0.477 45.641 45.100 0.107 0.000 0.634 269 G HN 0.542 nan 8.290 nan 0.000 0.539 270 I N -0.747 119.989 120.570 0.276 0.000 3.565 270 I HA 0.455 4.625 4.170 0.000 0.000 0.287 270 I C 1.166 177.499 176.117 0.360 0.000 1.193 270 I CA 0.345 61.795 61.300 0.250 0.000 1.402 270 I CB -0.281 37.804 38.000 0.141 0.000 1.284 270 I HN 0.275 nan 8.210 nan 0.000 0.454 271 L N 1.030 122.424 121.223 0.285 0.000 2.346 271 L HA 0.524 4.864 4.340 0.000 0.000 0.274 271 L C -1.469 175.348 176.870 -0.089 0.000 1.007 271 L CA -0.321 54.580 54.840 0.103 0.000 0.818 271 L CB 2.165 44.255 42.059 0.052 0.000 1.284 271 L HN -0.012 nan 8.230 nan 0.000 0.424 272 D N 2.646 122.821 120.400 -0.375 0.000 2.819 272 D HA 0.470 5.111 4.640 0.000 0.000 0.232 272 D C -1.554 174.534 176.300 -0.354 0.000 1.160 272 D CA -0.195 53.414 54.000 -0.652 0.000 0.858 272 D CB 2.662 42.492 40.800 -1.617 0.000 1.610 272 D HN 0.218 nan 8.370 nan 0.000 0.481 273 V N 2.649 122.426 119.914 -0.227 0.000 2.384 273 V HA 0.344 4.464 4.120 0.000 0.000 0.287 273 V C 0.064 176.121 176.094 -0.063 0.000 1.020 273 V CA -0.927 61.308 62.300 -0.109 0.000 0.850 273 V CB 1.209 33.025 31.823 -0.012 0.000 0.987 273 V HN 0.756 nan 8.190 nan 0.000 0.436 274 C N 4.504 123.798 119.300 -0.009 0.000 2.319 274 C HA 0.515 4.975 4.460 0.000 0.000 0.335 274 C C 0.939 175.970 174.990 0.069 0.000 1.274 274 C CA -0.357 58.694 59.018 0.056 0.000 1.806 274 C CB 0.403 28.247 27.740 0.174 0.000 2.329 274 C HN 0.932 nan 8.230 nan 0.000 0.524 275 D N 2.363 122.792 120.400 0.048 0.000 2.398 275 D HA 0.116 4.756 4.640 0.000 0.000 0.210 275 D C 0.284 176.607 176.300 0.039 0.000 1.094 275 D CA 0.310 54.337 54.000 0.046 0.000 0.839 275 D CB 0.438 41.258 40.800 0.032 0.000 0.963 275 D HN 0.707 nan 8.370 nan 0.000 0.506 276 E N 1.817 122.035 120.200 0.031 0.000 2.242 276 E HA 0.244 4.594 4.350 0.000 0.000 0.275 276 E C -2.221 174.392 176.600 0.023 0.000 1.002 276 E CA -1.980 54.423 56.400 0.005 0.000 0.841 276 E CB 1.057 30.731 29.700 -0.043 0.000 1.109 276 E HN -0.034 nan 8.360 nan 0.000 0.394 277 P HA 0.196 nan 4.420 nan 0.000 0.252 277 P C -0.359 176.936 177.300 -0.010 0.000 1.727 277 P CA 0.144 63.267 63.100 0.037 0.000 1.134 277 P CB 0.051 31.768 31.700 0.028 0.000 1.876 278 L N 2.459 123.661 121.223 -0.037 0.000 2.440 278 L HA 0.638 4.978 4.340 0.000 0.000 0.262 278 L C 1.039 177.788 176.870 -0.202 0.000 1.072 278 L CA -1.226 53.484 54.840 -0.216 0.000 0.798 278 L CB 1.260 43.016 42.059 -0.505 0.000 1.307 278 L HN 0.074 nan 8.230 nan 0.000 0.475 279 V N -3.489 116.201 119.914 -0.373 0.000 3.164 279 V HA 0.395 4.515 4.120 0.000 0.000 0.313 279 V C 0.931 176.691 176.094 -0.557 0.000 1.188 279 V CA -0.029 62.094 62.300 -0.296 0.000 1.058 279 V CB 1.192 32.951 31.823 -0.106 0.000 1.110 279 V HN 0.894 nan 8.190 nan 0.000 0.453 280 S N -0.054 115.463 115.700 -0.304 0.000 2.380 280 S HA -0.216 4.254 4.470 0.000 0.000 0.229 280 S C 1.770 176.292 174.600 -0.129 0.000 1.043 280 S CA 1.980 60.097 58.200 -0.138 0.000 1.038 280 S CB -0.774 62.543 63.200 0.195 0.000 0.872 280 S HN 1.160 nan 8.310 nan 0.000 0.456 281 V N 2.681 122.496 119.914 -0.165 0.000 2.626 281 V HA -0.120 4.000 4.120 0.000 0.000 0.252 281 V C 1.546 177.480 176.094 -0.267 0.000 1.067 281 V CA 2.090 64.290 62.300 -0.166 0.000 1.081 281 V CB -0.814 30.927 31.823 -0.136 0.000 0.686 281 V HN 0.462 nan 8.190 nan 0.000 0.468 282 D N -0.383 119.733 120.400 -0.473 0.000 2.378 282 D HA -0.081 4.559 4.640 0.000 0.000 0.222 282 D C 1.176 177.037 176.300 -0.731 0.000 0.980 282 D CA 1.009 54.627 54.000 -0.637 0.000 0.907 282 D CB -0.005 40.288 40.800 -0.844 0.000 0.899 282 D HN 0.570 nan 8.370 nan 0.000 0.527 283 F N 0.414 120.207 119.950 -0.262 0.000 2.653 283 F HA 0.209 4.737 4.527 0.000 0.000 0.304 283 F C 1.027 176.762 175.800 -0.109 0.000 1.092 283 F CA -0.494 57.399 58.000 -0.179 0.000 1.279 283 F CB 0.132 39.004 39.000 -0.212 0.000 1.044 283 F HN -0.429 nan 8.300 nan 0.000 0.564 284 R N -0.491 119.994 120.500 -0.025 0.000 2.484 284 R HA 0.096 4.436 4.340 0.000 0.000 0.293 284 R C 0.568 176.786 176.300 -0.137 0.000 1.023 284 R CA 0.460 56.520 56.100 -0.068 0.000 1.037 284 R CB 0.170 30.401 30.300 -0.115 0.000 0.951 284 R HN 0.355 nan 8.270 nan 0.000 0.418 285 C N 1.639 120.821 119.300 -0.197 0.000 4.534 285 C HA -0.174 4.286 4.460 0.000 0.000 0.275 285 C C 0.955 175.849 174.990 -0.159 0.000 1.291 285 C CA 0.922 59.623 59.018 -0.527 0.000 1.876 285 C CB -2.404 24.896 27.740 -0.732 0.000 1.339 285 C HN 0.903 nan 8.230 nan 0.000 0.746 286 S N 0.368 116.142 115.700 0.123 0.000 2.531 286 S HA 0.273 4.743 4.470 0.000 0.000 0.279 286 S C 0.970 175.778 174.600 0.346 0.000 1.305 286 S CA 0.084 58.443 58.200 0.265 0.000 1.058 286 S CB 0.542 63.965 63.200 0.373 0.000 0.899 286 S HN 0.370 nan 8.310 nan 0.000 0.493 287 D N 3.354 123.873 120.400 0.198 0.000 2.355 287 D HA 0.098 4.738 4.640 0.000 0.000 0.218 287 D C -0.098 176.141 176.300 -0.102 0.000 1.004 287 D CA 0.459 54.491 54.000 0.054 0.000 0.880 287 D CB -0.057 40.667 40.800 -0.127 0.000 0.911 287 D HN 0.528 nan 8.370 nan 0.000 0.528 288 F N 0.614 120.659 119.950 0.158 0.000 2.399 288 F HA 0.093 4.620 4.527 0.000 0.000 0.342 288 F C 1.974 177.851 175.800 0.129 0.000 1.106 288 F CA -0.335 57.734 58.000 0.115 0.000 1.196 288 F CB 1.133 40.189 39.000 0.092 0.000 1.163 288 F HN -0.290 nan 8.300 nan 0.000 0.547 289 S N -0.043 115.824 115.700 0.277 0.000 2.406 289 S HA -0.071 4.399 4.470 0.000 0.000 0.228 289 S C 0.681 175.381 174.600 0.167 0.000 1.020 289 S CA 1.329 59.648 58.200 0.198 0.000 0.965 289 S CB -0.104 63.175 63.200 0.133 0.000 0.798 289 S HN 0.746 nan 8.310 nan 0.000 0.488 290 T N 0.706 115.355 114.554 0.159 0.000 3.105 290 T HA 0.439 4.789 4.350 0.000 0.000 0.321 290 T C -1.482 173.177 174.700 -0.069 0.000 1.135 290 T CA -0.589 61.525 62.100 0.023 0.000 1.053 290 T CB 1.858 70.715 68.868 -0.018 0.000 1.133 290 T HN -0.133 nan 8.240 nan 0.000 0.463 291 T N 6.069 120.545 114.554 -0.130 0.000 2.815 291 T HA 0.474 4.824 4.350 0.000 0.000 0.289 291 T C 0.148 174.700 174.700 -0.247 0.000 1.000 291 T CA -0.719 61.260 62.100 -0.201 0.000 0.958 291 T CB 0.419 69.194 68.868 -0.156 0.000 0.944 291 T HN 0.618 nan 8.240 nan 0.000 0.442 292 I N 3.017 123.396 120.570 -0.319 0.000 2.496 292 I HA 0.114 4.284 4.170 0.000 0.000 0.285 292 I C 0.809 176.865 176.117 -0.101 0.000 1.080 292 I CA -0.188 60.905 61.300 -0.345 0.000 1.404 292 I CB 0.534 38.286 38.000 -0.413 0.000 1.403 292 I HN 0.645 nan 8.210 nan 0.000 0.539 293 D N 5.235 125.604 120.400 -0.052 0.000 2.517 293 D HA 0.029 4.669 4.640 0.000 0.000 0.220 293 D C 1.481 177.814 176.300 0.055 0.000 1.158 293 D CA 0.016 54.082 54.000 0.110 0.000 0.992 293 D CB 0.741 41.654 40.800 0.187 0.000 1.058 293 D HN 0.648 nan 8.370 nan 0.000 0.516 294 S N 1.675 117.409 115.700 0.056 0.000 2.393 294 S HA -0.332 4.138 4.470 0.000 0.000 0.234 294 S C 1.924 176.560 174.600 0.060 0.000 1.064 294 S CA 1.891 60.129 58.200 0.063 0.000 1.088 294 S CB -0.604 62.635 63.200 0.064 0.000 0.939 294 S HN 0.416 nan 8.310 nan 0.000 0.448 295 S N 1.178 116.917 115.700 0.066 0.000 2.595 295 S HA 0.173 4.643 4.470 0.000 0.000 0.235 295 S C 1.535 176.167 174.600 0.052 0.000 0.974 295 S CA 0.677 58.913 58.200 0.059 0.000 0.942 295 S CB -0.679 62.559 63.200 0.064 0.000 0.766 295 S HN 0.612 nan 8.310 nan 0.000 0.536 296 L N 0.690 121.940 121.223 0.045 0.000 2.556 296 L HA 0.166 4.506 4.340 0.000 0.000 0.226 296 L C 0.456 177.332 176.870 0.011 0.000 1.089 296 L CA 0.009 54.863 54.840 0.023 0.000 0.864 296 L CB -0.498 41.563 42.059 0.002 0.000 1.067 296 L HN 0.215 nan 8.230 nan 0.000 0.477 297 T N 3.921 118.487 114.554 0.021 0.000 2.829 297 T HA 0.220 4.570 4.350 0.000 0.000 0.293 297 T C 0.030 174.738 174.700 0.015 0.000 0.970 297 T CA 0.449 62.564 62.100 0.025 0.000 1.168 297 T CB 0.061 68.957 68.868 0.047 0.000 0.911 297 T HN 0.166 nan 8.240 nan 0.000 0.535 298 M N 1.254 120.857 119.600 0.005 0.000 2.446 298 M HA 0.782 5.262 4.480 0.000 0.000 0.294 298 M C -1.630 174.662 176.300 -0.013 0.000 1.158 298 M CA -1.223 54.078 55.300 0.003 0.000 0.899 298 M CB 2.005 34.609 32.600 0.007 0.000 1.687 298 M HN 0.131 nan 8.290 nan 0.000 0.455 299 V N 3.077 122.984 119.914 -0.012 0.000 2.540 299 V HA 0.626 4.746 4.120 0.000 0.000 0.302 299 V C -0.804 175.287 176.094 -0.005 0.000 1.035 299 V CA -0.435 61.850 62.300 -0.026 0.000 0.873 299 V CB 1.927 33.725 31.823 -0.041 0.000 0.992 299 V HN 0.969 nan 8.190 nan 0.000 0.428 300 M N 4.061 123.655 119.600 -0.010 0.000 2.243 300 M HA 0.729 5.209 4.480 0.000 0.000 0.324 300 M C 0.559 176.858 176.300 -0.002 0.000 1.031 300 M CA 0.343 55.642 55.300 -0.002 0.000 0.949 300 M CB 1.088 33.687 32.600 -0.002 0.000 1.615 300 M HN 1.004 nan 8.290 nan 0.000 0.430 301 G N 3.936 112.738 108.800 0.004 0.000 2.338 301 G HA2 -0.242 3.718 3.960 0.000 0.000 0.296 301 G HA3 -0.242 3.718 3.960 0.000 0.000 0.296 301 G C 0.258 175.162 174.900 0.006 0.000 1.040 301 G CA 0.465 45.568 45.100 0.005 0.000 1.004 301 G HN 1.015 nan 8.290 nan 0.000 0.509 302 D N -0.966 119.441 120.400 0.012 0.000 2.729 302 D HA -0.287 4.353 4.640 0.000 0.000 0.190 302 D C 1.033 177.329 176.300 -0.007 0.000 1.089 302 D CA 2.347 56.357 54.000 0.018 0.000 1.041 302 D CB -0.949 39.868 40.800 0.029 0.000 1.112 302 D HN 0.872 nan 8.370 nan 0.000 0.413 303 D N -0.945 119.446 120.400 -0.015 0.000 2.516 303 D HA 0.137 4.777 4.640 0.000 0.000 0.241 303 D C 0.542 176.820 176.300 -0.035 0.000 1.246 303 D CA -0.246 53.737 54.000 -0.028 0.000 0.808 303 D CB -0.343 40.454 40.800 -0.004 0.000 1.147 303 D HN 0.209 nan 8.370 nan 0.000 0.527 304 M N 2.226 121.808 119.600 -0.030 0.000 2.080 304 M HA 0.375 4.855 4.480 0.000 0.000 0.350 304 M C -1.461 174.817 176.300 -0.038 0.000 1.143 304 M CA -0.559 54.726 55.300 -0.025 0.000 1.064 304 M CB 1.127 33.720 32.600 -0.012 0.000 1.429 304 M HN -0.266 nan 8.290 nan 0.000 0.418 305 V N 5.259 125.143 119.914 -0.049 0.000 2.427 305 V HA 0.456 4.576 4.120 0.000 0.000 0.286 305 V C -0.213 175.879 176.094 -0.003 0.000 1.034 305 V CA -0.694 61.571 62.300 -0.058 0.000 0.893 305 V CB 1.637 33.388 31.823 -0.120 0.000 0.982 305 V HN 0.697 nan 8.190 nan 0.000 0.452 306 K N 3.669 124.074 120.400 0.007 0.000 2.376 306 K HA 0.750 5.070 4.320 0.000 0.000 0.257 306 K C -1.789 174.841 176.600 0.050 0.000 0.939 306 K CA -0.411 55.895 56.287 0.031 0.000 0.809 306 K CB 2.017 34.523 32.500 0.010 0.000 1.121 306 K HN 0.514 nan 8.250 nan 0.000 0.425 307 V N 5.295 125.264 119.914 0.093 0.000 2.735 307 V HA 0.501 4.621 4.120 0.000 0.000 0.310 307 V C -0.614 175.444 176.094 -0.060 0.000 1.061 307 V CA -1.003 61.331 62.300 0.057 0.000 0.913 307 V CB 1.953 33.888 31.823 0.187 0.000 1.005 307 V HN 0.671 nan 8.190 nan 0.000 0.428 308 I N 3.347 123.801 120.570 -0.193 0.000 2.406 308 I HA 0.799 4.969 4.170 0.000 0.000 0.290 308 I C 0.140 175.977 176.117 -0.467 0.000 0.999 308 I CA -0.416 60.708 61.300 -0.295 0.000 1.124 308 I CB 1.566 39.399 38.000 -0.278 0.000 1.289 308 I HN 0.750 nan 8.210 nan 0.000 0.441 309 A N 6.130 128.638 122.820 -0.520 0.000 2.414 309 A HA 0.786 5.106 4.320 0.000 0.000 0.306 309 A C -1.747 175.611 177.584 -0.377 0.000 1.054 309 A CA -0.506 51.220 52.037 -0.518 0.000 0.724 309 A CB 0.982 19.564 19.000 -0.697 0.000 1.267 309 A HN 0.634 nan 8.150 nan 0.000 0.418 310 W N 0.467 121.574 121.300 -0.322 0.000 2.497 310 W HA 0.696 5.356 4.660 0.000 0.000 0.359 310 W C -0.464 176.027 176.519 -0.046 0.000 1.131 310 W CA 0.207 57.365 57.345 -0.312 0.000 1.280 310 W CB 1.158 30.003 29.460 -1.025 0.000 1.319 310 W HN 0.751 nan 8.180 nan 0.000 0.626 311 Y N -1.274 119.065 120.300 0.065 0.000 2.573 311 Y HA 0.244 4.794 4.550 0.000 0.000 0.328 311 Y C -1.381 174.593 175.900 0.124 0.000 1.170 311 Y CA -2.147 56.010 58.100 0.094 0.000 1.078 311 Y CB 0.527 39.046 38.460 0.100 0.000 1.341 311 Y HN 0.366 nan 8.280 nan 0.000 0.459 312 D N 3.671 124.179 120.400 0.180 0.000 2.422 312 D HA 0.059 4.699 4.640 0.000 0.000 0.227 312 D C 0.790 177.156 176.300 0.111 0.000 1.190 312 D CA 0.131 54.185 54.000 0.090 0.000 0.905 312 D CB 0.463 41.394 40.800 0.218 0.000 1.034 312 D HN 0.835 nan 8.370 nan 0.000 0.507 313 N N 2.729 121.338 118.700 -0.153 0.000 2.417 313 N HA -0.201 4.539 4.740 0.000 0.000 0.187 313 N C 0.785 176.394 175.510 0.165 0.000 1.027 313 N CA 0.963 54.027 53.050 0.023 0.000 0.891 313 N CB 0.239 38.629 38.487 -0.162 0.000 0.956 313 N HN 0.533 nan 8.380 nan 0.000 0.442 314 E N -0.452 119.843 120.200 0.158 0.000 2.094 314 E HA 0.004 4.354 4.350 0.000 0.000 0.193 314 E C 1.610 178.387 176.600 0.294 0.000 0.950 314 E CA -0.057 56.466 56.400 0.206 0.000 0.842 314 E CB -0.175 29.621 29.700 0.159 0.000 0.816 314 E HN 0.348 nan 8.360 nan 0.000 0.465 315 W N 1.636 122.987 121.300 0.085 0.000 2.407 315 W HA -0.042 4.618 4.660 0.000 0.000 0.305 315 W C 1.908 178.487 176.519 0.099 0.000 1.196 315 W CA 1.787 59.174 57.345 0.069 0.000 1.311 315 W CB -0.339 29.140 29.460 0.031 0.000 1.135 315 W HN 0.107 nan 8.180 nan 0.000 0.514 316 G N 0.159 109.181 108.800 0.369 0.000 2.514 316 G HA2 -0.421 3.539 3.960 0.000 0.000 0.217 316 G HA3 -0.421 3.539 3.960 0.000 0.000 0.217 316 G C 1.336 176.325 174.900 0.148 0.000 1.198 316 G CA 1.444 46.697 45.100 0.255 0.000 0.780 316 G HN 0.397 nan 8.290 nan 0.000 0.565 317 Y N 2.063 122.442 120.300 0.132 0.000 2.069 317 Y HA -0.231 4.319 4.550 0.000 0.000 0.278 317 Y C 3.178 179.094 175.900 0.028 0.000 1.175 317 Y CA 2.156 60.316 58.100 0.101 0.000 1.134 317 Y CB -0.457 38.089 38.460 0.143 0.000 0.965 317 Y HN 0.234 nan 8.280 nan 0.000 0.498 318 S N 0.096 115.808 115.700 0.019 0.000 2.382 318 S HA -0.228 4.243 4.470 0.000 0.000 0.228 318 S C 1.815 176.256 174.600 -0.265 0.000 1.027 318 S CA 1.295 59.435 58.200 -0.100 0.000 0.991 318 S CB -0.311 62.847 63.200 -0.070 0.000 0.823 318 S HN 0.535 nan 8.310 nan 0.000 0.469 319 Q N 0.586 120.158 119.800 -0.380 0.000 2.170 319 Q HA -0.000 4.340 4.340 0.000 0.000 0.203 319 Q C 2.184 178.036 176.000 -0.247 0.000 0.976 319 Q CA 0.900 56.468 55.803 -0.392 0.000 0.858 319 Q CB -0.190 28.323 28.738 -0.375 0.000 0.907 319 Q HN 0.339 nan 8.270 nan 0.000 0.433 320 R N -0.135 120.227 120.500 -0.230 0.000 2.073 320 R HA -0.024 4.316 4.340 0.000 0.000 0.229 320 R C 2.374 178.539 176.300 -0.224 0.000 1.120 320 R CA 0.573 56.546 56.100 -0.212 0.000 0.967 320 R CB -1.008 29.157 30.300 -0.225 0.000 0.862 320 R HN 0.126 nan 8.270 nan 0.000 0.436 321 V N 0.669 120.413 119.914 -0.284 0.000 2.287 321 V HA -0.205 3.915 4.120 0.000 0.000 0.248 321 V C 2.551 178.657 176.094 0.020 0.000 1.053 321 V CA 1.618 63.825 62.300 -0.156 0.000 1.027 321 V CB -0.562 31.203 31.823 -0.097 0.000 0.646 321 V HN 0.020 nan 8.190 nan 0.000 0.447 322 V N 0.135 120.083 119.914 0.057 0.000 2.392 322 V HA -0.271 3.849 4.120 0.000 0.000 0.249 322 V C 2.287 178.343 176.094 -0.064 0.000 1.059 322 V CA 2.178 64.487 62.300 0.015 0.000 1.051 322 V CB -0.661 31.018 31.823 -0.240 0.000 0.658 322 V HN 0.589 nan 8.190 nan 0.000 0.455 323 D N -0.450 119.887 120.400 -0.106 0.000 2.117 323 D HA -0.128 4.512 4.640 0.000 0.000 0.198 323 D C 1.964 178.198 176.300 -0.110 0.000 0.982 323 D CA 1.071 55.007 54.000 -0.106 0.000 0.828 323 D CB -0.174 40.562 40.800 -0.106 0.000 0.967 323 D HN 0.335 nan 8.370 nan 0.000 0.464 324 L N 1.339 122.491 121.223 -0.118 0.000 1.976 324 L HA -0.104 4.236 4.340 0.000 0.000 0.209 324 L C 2.225 178.988 176.870 -0.179 0.000 1.071 324 L CA 2.074 56.819 54.840 -0.158 0.000 0.746 324 L CB -1.051 40.930 42.059 -0.131 0.000 0.890 324 L HN -0.019 nan 8.230 nan 0.000 0.432 325 A N -0.957 121.799 122.820 -0.107 0.000 1.997 325 A HA -0.296 4.025 4.320 0.000 0.000 0.221 325 A C 1.979 179.509 177.584 -0.090 0.000 1.172 325 A CA 2.186 54.173 52.037 -0.082 0.000 0.645 325 A CB -1.000 18.003 19.000 0.005 0.000 0.813 325 A HN 0.590 nan 8.150 nan 0.000 0.454 326 D N -0.346 120.001 120.400 -0.088 0.000 2.117 326 D HA -0.070 4.570 4.640 0.000 0.000 0.198 326 D C 1.814 178.060 176.300 -0.089 0.000 0.982 326 D CA 0.961 54.911 54.000 -0.083 0.000 0.828 326 D CB -0.217 40.534 40.800 -0.081 0.000 0.967 326 D HN 0.530 nan 8.370 nan 0.000 0.464 327 I N 0.017 120.504 120.570 -0.139 0.000 2.113 327 I HA -0.237 3.933 4.170 0.000 0.000 0.238 327 I C 2.255 178.267 176.117 -0.175 0.000 1.070 327 I CA 0.675 61.877 61.300 -0.163 0.000 1.332 327 I CB -0.265 37.577 38.000 -0.264 0.000 1.044 327 I HN -0.093 nan 8.210 nan 0.000 0.402 328 V N 1.152 120.855 119.914 -0.351 0.000 2.546 328 V HA -0.333 3.787 4.120 0.000 0.000 0.254 328 V C 2.533 178.759 176.094 0.220 0.000 1.076 328 V CA 2.005 64.187 62.300 -0.197 0.000 1.087 328 V CB -0.982 30.747 31.823 -0.157 0.000 0.674 328 V HN 0.522 nan 8.190 nan 0.000 0.470 329 A N -0.065 122.793 122.820 0.063 0.000 1.878 329 A HA -0.129 4.191 4.320 0.000 0.000 0.213 329 A C 1.953 179.591 177.584 0.090 0.000 1.192 329 A CA 1.502 53.562 52.037 0.038 0.000 0.619 329 A CB -0.579 18.373 19.000 -0.080 0.000 0.837 329 A HN 0.641 nan 8.150 nan 0.000 0.446 330 N N 0.177 118.909 118.700 0.054 0.000 2.521 330 N HA -0.024 4.716 4.740 0.000 0.000 0.188 330 N C 0.243 175.808 175.510 0.092 0.000 1.146 330 N CA 0.266 53.348 53.050 0.053 0.000 0.893 330 N CB 0.032 38.529 38.487 0.016 0.000 0.975 330 N HN 0.402 nan 8.380 nan 0.000 0.451 331 N N -0.441 118.360 118.700 0.168 0.000 2.200 331 N HA -0.015 4.725 4.740 0.000 0.000 0.224 331 N C -0.735 174.805 175.510 0.050 0.000 1.179 331 N CA -0.187 52.956 53.050 0.156 0.000 0.877 331 N CB 0.467 39.145 38.487 0.317 0.000 1.072 331 N HN 0.291 nan 8.380 nan 0.000 0.519 332 W N 2.859 124.073 121.300 -0.143 0.000 2.210 332 W HA 0.095 4.755 4.660 0.000 0.000 0.330 332 W C -0.085 176.151 176.519 -0.471 0.000 1.334 332 W CA 0.533 57.656 57.345 -0.370 0.000 1.227 332 W CB 0.661 30.046 29.460 -0.126 0.000 1.178 332 W HN -0.155 nan 8.180 nan 0.000 0.560 333 K N 0.000 119.767 120.400 -1.056 0.000 2.780 333 K HA 0.000 4.320 4.320 0.000 0.000 0.191 333 K CA 0.000 56.015 56.287 -0.453 0.000 0.838 333 K CB 0.000 32.280 32.500 -0.367 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543