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_B 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 0.000 176.488 176.600 -0.187 0.000 0.988 0 K CA 0.000 56.211 56.287 -0.127 0.000 0.838 0 K CB 0.000 32.424 32.500 -0.127 0.000 1.064 1 L N 3.217 124.302 121.223 -0.230 0.000 2.289 1 L HA 0.483 4.823 4.340 -0.000 0.000 0.285 1 L C -0.766 175.962 176.870 -0.236 0.000 1.049 1 L CA 0.002 54.641 54.840 -0.334 0.000 0.804 1 L CB 1.415 43.215 42.059 -0.431 0.000 1.195 1 L HN 0.107 nan 8.230 nan 0.000 0.428 2 K N 3.387 123.648 120.400 -0.232 0.000 2.276 2 K HA 0.479 4.799 4.320 -0.000 0.000 0.285 2 K C -1.040 175.445 176.600 -0.192 0.000 1.062 2 K CA -0.438 55.747 56.287 -0.170 0.000 0.918 2 K CB 1.125 33.542 32.500 -0.138 0.000 1.055 2 K HN 0.319 nan 8.250 nan 0.000 0.477 3 V N 1.836 121.654 119.914 -0.159 0.000 2.667 3 V HA 0.665 4.785 4.120 -0.000 0.000 0.308 3 V C -0.346 175.605 176.094 -0.237 0.000 1.048 3 V CA -1.003 61.186 62.300 -0.185 0.000 0.928 3 V CB 1.671 33.449 31.823 -0.074 0.000 1.004 3 V HN 0.863 nan 8.190 nan 0.000 0.444 4 A N 4.520 127.110 122.820 -0.382 0.000 2.356 4 A HA 0.873 5.193 4.320 -0.000 0.000 0.310 4 A C -0.915 176.474 177.584 -0.325 0.000 1.075 4 A CA -0.543 51.227 52.037 -0.445 0.000 0.746 4 A CB 0.982 19.347 19.000 -1.057 0.000 1.221 4 A HN 0.762 nan 8.150 nan 0.000 0.443 5 I N 2.316 122.800 120.570 -0.144 0.000 2.312 5 I HA 0.197 4.367 4.170 -0.000 0.000 0.290 5 I C -0.065 176.086 176.117 0.056 0.000 1.008 5 I CA -0.460 60.792 61.300 -0.081 0.000 1.226 5 I CB 1.319 39.354 38.000 0.058 0.000 1.371 5 I HN 0.654 nan 8.210 nan 0.000 0.468 6 N N 4.908 123.640 118.700 0.053 0.000 2.426 6 N HA 0.553 5.293 4.740 -0.000 0.000 0.257 6 N C -0.169 175.466 175.510 0.208 0.000 1.002 6 N CA 0.344 53.514 53.050 0.199 0.000 0.942 6 N CB 1.130 39.772 38.487 0.260 0.000 1.112 6 N HN 0.833 nan 8.380 nan 0.000 0.499 7 G N 2.907 111.851 108.800 0.240 0.000 3.405 7 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.676 7 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.676 7 G C -0.736 174.340 174.900 0.294 0.000 1.039 7 G CA -0.743 44.500 45.100 0.239 0.000 0.855 7 G HN 0.509 nan 8.290 nan 0.000 0.443 8 F N 4.162 124.170 119.950 0.096 0.000 2.899 8 F HA 0.534 5.061 4.527 -0.000 0.000 0.308 8 F C 1.224 177.076 175.800 0.088 0.000 1.221 8 F CA -0.219 57.834 58.000 0.089 0.000 1.265 8 F CB -0.032 39.024 39.000 0.093 0.000 1.253 8 F HN 0.648 nan 8.300 nan 0.000 0.534 9 G N 1.147 109.996 108.800 0.081 0.000 2.783 9 G HA2 0.111 4.071 3.960 -0.000 0.000 0.182 9 G HA3 0.111 4.071 3.960 -0.000 0.000 0.182 9 G C 1.211 176.078 174.900 -0.055 0.000 1.516 9 G CA -0.258 44.856 45.100 0.024 0.000 1.079 9 G HN 0.144 nan 8.290 nan 0.000 0.573 10 R N -0.772 119.726 120.500 -0.004 0.000 2.061 10 R HA 0.003 4.343 4.340 -0.000 0.000 0.230 10 R C 2.542 178.846 176.300 0.008 0.000 1.140 10 R CA 0.616 56.714 56.100 -0.003 0.000 0.940 10 R CB -1.128 29.196 30.300 0.041 0.000 0.839 10 R HN 0.371 nan 8.270 nan 0.000 0.429 11 I N 0.646 121.247 120.570 0.051 0.000 2.127 11 I HA -0.179 3.991 4.170 -0.000 0.000 0.241 11 I C 2.458 178.634 176.117 0.098 0.000 1.075 11 I CA 1.781 63.143 61.300 0.103 0.000 1.334 11 I CB -1.843 36.239 38.000 0.137 0.000 1.040 11 I HN 0.259 nan 8.210 nan 0.000 0.405 12 G N 0.862 109.698 108.800 0.060 0.000 2.476 12 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 12 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 12 G C 1.865 176.769 174.900 0.008 0.000 1.164 12 G CA 0.623 45.777 45.100 0.090 0.000 0.768 12 G HN 0.351 nan 8.290 nan 0.000 0.560 13 R N 0.119 120.421 120.500 -0.330 0.000 2.075 13 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 13 R C 2.401 178.601 176.300 -0.167 0.000 1.126 13 R CA 0.979 56.793 56.100 -0.478 0.000 0.963 13 R CB -0.497 29.408 30.300 -0.659 0.000 0.858 13 R HN 0.331 nan 8.270 nan 0.000 0.435 14 N N 0.727 119.388 118.700 -0.065 0.000 2.069 14 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 14 N C 1.711 177.136 175.510 -0.142 0.000 1.031 14 N CA 1.321 54.360 53.050 -0.018 0.000 0.852 14 N CB -0.269 38.258 38.487 0.067 0.000 1.018 14 N HN 0.091 nan 8.380 nan 0.000 0.423 15 F N 2.247 122.101 119.950 -0.160 0.000 2.065 15 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 15 F C 2.392 178.109 175.800 -0.138 0.000 1.112 15 F CA 1.202 59.104 58.000 -0.162 0.000 1.212 15 F CB -0.545 38.414 39.000 -0.069 0.000 0.975 15 F HN -0.015 nan 8.300 nan 0.000 0.476 16 L N 0.527 121.812 121.223 0.104 0.000 2.012 16 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 16 L C 1.137 177.932 176.870 -0.124 0.000 1.073 16 L CA 1.224 56.105 54.840 0.068 0.000 0.748 16 L CB -0.353 41.856 42.059 0.251 0.000 0.891 16 L HN 0.022 nan 8.230 nan 0.000 0.431 17 R N -0.540 119.813 120.500 -0.244 0.000 3.152 17 R HA -0.051 4.289 4.340 -0.000 0.000 0.209 17 R C 0.511 176.741 176.300 -0.117 0.000 1.649 17 R CA 0.704 56.628 56.100 -0.295 0.000 1.185 17 R CB -0.564 29.495 30.300 -0.403 0.000 1.258 17 R HN 0.410 nan 8.270 nan 0.000 0.656 18 H N -0.844 118.170 119.070 -0.093 0.000 4.456 18 H HA -0.192 4.364 4.556 -0.000 0.000 0.114 18 H C 1.132 176.496 175.328 0.060 0.000 0.650 18 H CA 1.567 57.645 56.048 0.049 0.000 1.225 18 H CB -1.186 28.713 29.762 0.229 0.000 0.616 18 H HN 0.597 nan 8.280 nan 0.000 0.613 19 G N 0.740 109.552 108.800 0.020 0.000 3.088 19 G HA2 0.138 4.098 3.960 -0.000 0.000 0.217 19 G HA3 0.138 4.098 3.960 -0.000 0.000 0.217 19 G C 0.449 175.312 174.900 -0.062 0.000 1.159 19 G CA -0.088 45.015 45.100 0.005 0.000 0.760 19 G HN 0.177 nan 8.290 nan 0.000 0.550 20 R N 0.875 121.312 120.500 -0.106 0.000 2.490 20 R HA 0.393 4.733 4.340 -0.000 0.000 0.278 20 R C -0.129 176.112 176.300 -0.099 0.000 1.069 20 R CA -0.149 55.889 56.100 -0.103 0.000 1.080 20 R CB 0.800 31.023 30.300 -0.128 0.000 1.030 20 R HN 0.095 nan 8.270 nan 0.000 0.491 21 K N 1.431 121.784 120.400 -0.078 0.000 2.159 21 K HA 0.058 4.378 4.320 -0.000 0.000 0.266 21 K C -0.608 175.953 176.600 -0.064 0.000 0.975 21 K CA -0.560 55.686 56.287 -0.069 0.000 0.865 21 K CB 0.858 33.327 32.500 -0.053 0.000 1.087 21 K HN 0.519 nan 8.250 nan 0.000 0.446 22 D N 1.903 122.266 120.400 -0.061 0.000 3.508 22 D HA -0.162 4.478 4.640 -0.000 0.000 0.232 22 D C -1.181 175.082 176.300 -0.062 0.000 1.131 22 D CA 0.720 54.687 54.000 -0.055 0.000 1.040 22 D CB -0.204 40.569 40.800 -0.045 0.000 0.879 22 D HN 0.433 nan 8.370 nan 0.000 0.407 23 S N 2.501 118.159 115.700 -0.069 0.000 2.525 23 S HA 0.623 5.093 4.470 -0.000 0.000 0.290 23 S C -1.549 173.006 174.600 -0.074 0.000 1.152 23 S CA -1.354 56.800 58.200 -0.077 0.000 1.072 23 S CB 1.888 65.035 63.200 -0.088 0.000 1.027 23 S HN 0.063 nan 8.310 nan 0.000 0.500 24 P HA 0.121 nan 4.420 nan 0.000 0.221 24 P C -0.443 176.796 177.300 -0.103 0.000 1.150 24 P CA 0.736 63.784 63.100 -0.086 0.000 0.800 24 P CB 0.065 31.718 31.700 -0.079 0.000 0.787 25 L N -0.470 120.701 121.223 -0.086 0.000 2.343 25 L HA 0.474 4.814 4.340 -0.000 0.000 0.275 25 L C 0.166 176.999 176.870 -0.062 0.000 1.056 25 L CA -0.606 54.188 54.840 -0.077 0.000 0.804 25 L CB 0.885 42.925 42.059 -0.033 0.000 1.203 25 L HN -0.159 nan 8.230 nan 0.000 0.440 26 D N 2.760 123.123 120.400 -0.061 0.000 2.575 26 D HA 0.350 4.990 4.640 -0.000 0.000 0.250 26 D C -0.789 175.495 176.300 -0.027 0.000 1.279 26 D CA -0.354 53.620 54.000 -0.042 0.000 0.925 26 D CB 1.571 42.335 40.800 -0.059 0.000 1.261 26 D HN 0.330 nan 8.370 nan 0.000 0.567 27 I N 5.570 126.149 120.570 0.015 0.000 2.379 27 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 27 I C 1.563 177.687 176.117 0.013 0.000 1.063 27 I CA -0.157 61.163 61.300 0.034 0.000 1.351 27 I CB 0.955 39.024 38.000 0.115 0.000 1.410 27 I HN 0.458 nan 8.210 nan 0.000 0.505 28 I N 3.302 123.859 120.570 -0.023 0.000 4.240 28 I HA 0.621 4.791 4.170 -0.000 0.000 0.331 28 I C 0.274 176.387 176.117 -0.008 0.000 1.381 28 I CA -0.174 61.118 61.300 -0.013 0.000 1.136 28 I CB 0.630 38.618 38.000 -0.021 0.000 1.137 28 I HN 0.444 nan 8.210 nan 0.000 0.411 29 A N 1.698 124.501 122.820 -0.030 0.000 2.517 29 A HA 0.815 5.135 4.320 -0.000 0.000 0.297 29 A C -1.264 176.318 177.584 -0.004 0.000 1.050 29 A CA -0.328 51.714 52.037 0.009 0.000 0.694 29 A CB 1.363 20.395 19.000 0.053 0.000 1.277 29 A HN 0.273 nan 8.150 nan 0.000 0.400 30 I N 2.270 122.839 120.570 -0.002 0.000 2.468 30 I HA 0.264 4.434 4.170 -0.000 0.000 0.285 30 I C -0.519 175.602 176.117 0.006 0.000 1.039 30 I CA -0.642 60.606 61.300 -0.087 0.000 1.074 30 I CB 2.102 39.847 38.000 -0.425 0.000 1.228 30 I HN 0.696 nan 8.210 nan 0.000 0.436 31 N N 4.758 123.536 118.700 0.130 0.000 2.422 31 N HA 0.329 5.069 4.740 -0.000 0.000 0.266 31 N C -1.432 174.142 175.510 0.106 0.000 1.007 31 N CA -0.028 53.107 53.050 0.141 0.000 0.941 31 N CB 0.982 39.606 38.487 0.229 0.000 1.115 31 N HN 0.492 nan 8.380 nan 0.000 0.492 32 D N 1.218 121.657 120.400 0.064 0.000 2.855 32 D HA 0.168 4.808 4.640 -0.000 0.000 0.241 32 D C 0.691 177.038 176.300 0.079 0.000 1.277 32 D CA -0.516 53.544 54.000 0.099 0.000 0.918 32 D CB 1.344 42.199 40.800 0.090 0.000 1.462 32 D HN 0.532 nan 8.370 nan 0.000 0.559 33 T N 0.325 114.934 114.554 0.091 0.000 3.025 33 T HA 0.140 4.490 4.350 -0.000 0.000 0.270 33 T C 1.155 175.893 174.700 0.062 0.000 1.126 33 T CA 0.507 62.647 62.100 0.067 0.000 1.105 33 T CB -0.210 68.699 68.868 0.069 0.000 0.884 33 T HN 0.319 nan 8.240 nan 0.000 0.522 37 V N 0.627 120.558 119.914 0.028 0.000 2.255 37 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 37 V C 3.015 179.147 176.094 0.063 0.000 1.051 37 V CA 2.906 65.224 62.300 0.030 0.000 1.018 37 V CB -0.767 31.070 31.823 0.024 0.000 0.641 37 V HN 0.814 nan 8.190 nan 0.000 0.445 38 K N 0.880 121.317 120.400 0.061 0.000 2.034 38 K HA -0.295 4.025 4.320 -0.000 0.000 0.214 38 K C 2.079 178.746 176.600 0.112 0.000 1.051 38 K CA 2.093 58.423 56.287 0.072 0.000 0.931 38 K CB -0.866 31.659 32.500 0.043 0.000 0.715 38 K HN 0.548 nan 8.250 nan 0.000 0.446 39 Q N 0.006 119.874 119.800 0.113 0.000 2.079 39 Q HA -0.015 4.325 4.340 -0.000 0.000 0.200 39 Q C 2.139 178.285 176.000 0.244 0.000 0.974 39 Q CA 1.329 57.228 55.803 0.161 0.000 0.840 39 Q CB -0.163 28.656 28.738 0.135 0.000 0.898 39 Q HN 0.408 nan 8.270 nan 0.000 0.430 40 A N 0.017 122.973 122.820 0.225 0.000 1.902 40 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 40 A C 2.194 179.987 177.584 0.348 0.000 1.181 40 A CA 1.832 54.063 52.037 0.325 0.000 0.623 40 A CB -0.944 18.098 19.000 0.069 0.000 0.818 40 A HN 0.418 nan 8.150 nan 0.000 0.443 41 S N -1.746 114.093 115.700 0.232 0.000 2.382 41 S HA -0.222 4.248 4.470 -0.000 0.000 0.228 41 S C 1.965 176.719 174.600 0.258 0.000 1.027 41 S CA 1.882 60.211 58.200 0.215 0.000 0.991 41 S CB -0.444 62.851 63.200 0.158 0.000 0.823 41 S HN 0.809 nan 8.310 nan 0.000 0.469 42 H N 1.036 120.220 119.070 0.190 0.000 2.284 42 H HA 0.170 4.726 4.556 -0.000 0.000 0.304 42 H C 1.869 177.342 175.328 0.242 0.000 1.069 42 H CA 1.889 58.082 56.048 0.242 0.000 1.327 42 H CB -0.417 29.474 29.762 0.215 0.000 1.387 42 H HN 0.301 nan 8.280 nan 0.000 0.498 43 L N 0.048 121.439 121.223 0.280 0.000 2.353 43 L HA -0.116 4.224 4.340 -0.000 0.000 0.220 43 L C 2.134 179.042 176.870 0.063 0.000 1.133 43 L CA 0.499 55.428 54.840 0.148 0.000 0.798 43 L CB -0.279 41.877 42.059 0.162 0.000 0.922 43 L HN 0.319 nan 8.230 nan 0.000 0.445 44 L N -0.014 121.291 121.223 0.137 0.000 2.162 44 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 44 L C 2.427 179.337 176.870 0.067 0.000 1.086 44 L CA 1.582 56.486 54.840 0.106 0.000 0.778 44 L CB -0.318 41.935 42.059 0.322 0.000 0.928 44 L HN -0.023 nan 8.230 nan 0.000 0.446 45 K N -0.700 119.685 120.400 -0.024 0.000 2.062 45 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 45 K C -0.399 175.865 176.600 -0.560 0.000 1.051 45 K CA 1.235 57.343 56.287 -0.298 0.000 0.941 45 K CB -0.233 31.948 32.500 -0.532 0.000 0.719 45 K HN 0.303 nan 8.250 nan 0.000 0.440 46 Y N 0.844 121.081 120.300 -0.105 0.000 2.328 46 Y HA 0.358 4.908 4.550 -0.000 0.000 0.337 46 Y C -0.747 175.100 175.900 -0.087 0.000 0.966 46 Y CA -1.404 56.617 58.100 -0.133 0.000 1.136 46 Y CB 1.450 39.736 38.460 -0.290 0.000 1.170 46 Y HN -0.035 nan 8.280 nan 0.000 0.470 47 D N 1.344 121.787 120.400 0.071 0.000 2.696 47 D HA 0.188 4.828 4.640 -0.000 0.000 0.251 47 D C 0.059 176.385 176.300 0.043 0.000 1.188 47 D CA -0.147 53.875 54.000 0.037 0.000 0.876 47 D CB 1.950 42.747 40.800 -0.004 0.000 1.334 47 D HN 0.522 nan 8.370 nan 0.000 0.540 48 S N 1.566 117.294 115.700 0.047 0.000 2.469 48 S HA -0.078 4.392 4.470 -0.000 0.000 0.238 48 S C 1.558 176.172 174.600 0.024 0.000 0.998 48 S CA 0.984 59.209 58.200 0.042 0.000 0.957 48 S CB 0.312 63.544 63.200 0.053 0.000 0.764 48 S HN 0.531 nan 8.310 nan 0.000 0.514 49 T N 1.002 115.566 114.554 0.015 0.000 3.038 49 T HA 0.317 4.667 4.350 -0.000 0.000 0.244 49 T C 1.393 176.071 174.700 -0.036 0.000 1.016 49 T CA 0.196 62.294 62.100 -0.004 0.000 1.098 49 T CB 0.071 68.947 68.868 0.012 0.000 0.954 49 T HN 0.212 nan 8.240 nan 0.000 0.469 50 L N 0.546 121.746 121.223 -0.039 0.000 2.554 50 L HA 0.393 4.733 4.340 -0.000 0.000 0.225 50 L C 1.325 178.151 176.870 -0.074 0.000 1.104 50 L CA -0.051 54.734 54.840 -0.091 0.000 0.866 50 L CB -0.291 41.717 42.059 -0.085 0.000 1.047 50 L HN 0.427 nan 8.230 nan 0.000 0.468 51 G N 0.860 109.644 108.800 -0.027 0.000 2.796 51 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.571 51 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.571 51 G C -0.317 174.593 174.900 0.017 0.000 1.370 51 G CA -0.808 44.291 45.100 -0.002 0.000 0.856 51 G HN 0.038 nan 8.290 nan 0.000 0.538 52 I N 0.820 121.410 120.570 0.033 0.000 2.664 52 I HA 0.084 4.254 4.170 -0.000 0.000 0.284 52 I C 0.999 177.138 176.117 0.037 0.000 1.154 52 I CA -0.199 61.100 61.300 -0.002 0.000 1.402 52 I CB 0.133 38.138 38.000 0.008 0.000 1.395 52 I HN 0.442 nan 8.210 nan 0.000 0.545 53 F N 7.449 127.299 119.950 -0.166 0.000 2.557 53 F HA -0.038 4.489 4.527 -0.000 0.000 0.384 53 F C 0.725 176.442 175.800 -0.138 0.000 1.057 53 F CA -0.892 57.025 58.000 -0.138 0.000 1.169 53 F CB -0.058 38.852 39.000 -0.150 0.000 1.070 53 F HN 0.430 nan 8.300 nan 0.000 0.554 54 D N 5.391 125.764 120.400 -0.044 0.000 2.551 54 D HA 0.492 5.132 4.640 -0.000 0.000 0.223 54 D C -0.846 175.199 176.300 -0.426 0.000 1.144 54 D CA 0.260 54.145 54.000 -0.192 0.000 1.025 54 D CB -0.402 40.372 40.800 -0.042 0.000 1.085 54 D HN 0.724 nan 8.370 nan 0.000 0.506 55 A N 2.553 124.991 122.820 -0.638 0.000 2.608 55 A HA 0.394 4.714 4.320 -0.000 0.000 0.292 55 A C -1.291 176.027 177.584 -0.443 0.000 1.066 55 A CA -0.962 50.696 52.037 -0.632 0.000 0.676 55 A CB 1.173 19.437 19.000 -1.227 0.000 1.277 55 A HN 0.234 nan 8.150 nan 0.000 0.413 56 D N 1.259 121.498 120.400 -0.268 0.000 2.374 56 D HA 0.402 5.042 4.640 -0.000 0.000 0.240 56 D C -0.684 175.526 176.300 -0.150 0.000 1.229 56 D CA 0.385 54.285 54.000 -0.168 0.000 0.895 56 D CB 0.687 41.431 40.800 -0.093 0.000 1.046 56 D HN 0.201 nan 8.370 nan 0.000 0.498 57 V N 6.040 125.869 119.914 -0.142 0.000 2.270 57 V HA 0.189 4.309 4.120 -0.000 0.000 0.263 57 V C 0.456 176.542 176.094 -0.013 0.000 1.066 57 V CA -0.534 61.726 62.300 -0.067 0.000 0.857 57 V CB 0.073 31.867 31.823 -0.048 0.000 1.099 57 V HN 0.448 nan 8.190 nan 0.000 0.476 58 K N 6.522 126.922 120.400 0.000 0.000 2.267 58 K HA 0.760 5.080 4.320 -0.000 0.000 0.246 58 K C -2.792 173.825 176.600 0.029 0.000 0.954 58 K CA -1.929 54.370 56.287 0.019 0.000 0.824 58 K CB 2.730 35.236 32.500 0.010 0.000 1.167 58 K HN 0.234 nan 8.250 nan 0.000 0.431 59 P HA 0.016 nan 4.420 nan 0.000 0.323 59 P C 0.708 178.023 177.300 0.025 0.000 1.319 59 P CA 0.196 63.317 63.100 0.035 0.000 0.741 59 P CB -0.317 31.406 31.700 0.039 0.000 1.545 60 G N -0.040 108.768 108.800 0.014 0.000 2.563 60 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.995 60 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.995 60 G C 0.944 175.852 174.900 0.014 0.000 1.295 60 G CA 1.261 46.368 45.100 0.013 0.000 0.855 60 G HN 0.669 nan 8.290 nan 0.000 0.640 61 E N -1.706 118.502 120.200 0.013 0.000 2.434 61 E HA 0.170 4.519 4.350 -0.000 0.000 0.207 61 E C 1.660 178.267 176.600 0.013 0.000 0.929 61 E CA 0.765 57.173 56.400 0.013 0.000 1.001 61 E CB 0.500 30.206 29.700 0.011 0.000 1.016 61 E HN 0.536 nan 8.360 nan 0.000 0.502 62 T N -1.641 112.920 114.554 0.012 0.000 3.380 62 T HA 0.727 5.077 4.350 -0.000 0.000 0.289 62 T C -0.140 174.565 174.700 0.009 0.000 1.012 62 T CA -0.249 61.857 62.100 0.010 0.000 0.944 62 T CB 1.028 69.902 68.868 0.010 0.000 1.172 62 T HN 0.094 nan 8.240 nan 0.000 0.502 63 A N 1.532 124.358 122.820 0.011 0.000 2.567 63 A HA 0.947 5.267 4.320 -0.000 0.000 0.289 63 A C -1.299 176.292 177.584 0.012 0.000 1.177 63 A CA -1.252 50.790 52.037 0.008 0.000 0.694 63 A CB 1.278 20.285 19.000 0.013 0.000 1.292 63 A HN 0.853 nan 8.150 nan 0.000 0.425 64 I N -2.455 118.122 120.570 0.012 0.000 2.865 64 I HA 0.811 4.981 4.170 -0.000 0.000 0.302 64 I C -0.556 175.578 176.117 0.029 0.000 1.140 64 I CA -0.617 60.698 61.300 0.025 0.000 1.021 64 I CB 2.322 40.342 38.000 0.033 0.000 1.233 64 I HN 0.474 nan 8.210 nan 0.000 0.427 65 S N 3.515 119.233 115.700 0.029 0.000 2.474 65 S HA 0.619 5.089 4.470 -0.000 0.000 0.321 65 S C -0.808 173.805 174.600 0.023 0.000 1.080 65 S CA -0.449 57.766 58.200 0.025 0.000 1.106 65 S CB 1.026 64.235 63.200 0.015 0.000 0.984 65 S HN 0.477 nan 8.310 nan 0.000 0.464 66 V N 5.617 125.557 119.914 0.042 0.000 2.311 66 V HA 0.330 4.450 4.120 -0.000 0.000 0.275 66 V C -0.205 175.910 176.094 0.035 0.000 1.022 66 V CA -0.510 61.808 62.300 0.030 0.000 0.830 66 V CB 0.898 32.792 31.823 0.120 0.000 1.012 66 V HN 1.012 nan 8.190 nan 0.000 0.452 67 D N 4.759 125.145 120.400 -0.023 0.000 2.708 67 D HA -0.201 4.439 4.640 -0.000 0.000 0.236 67 D C 1.355 177.672 176.300 0.029 0.000 1.146 67 D CA 1.856 55.864 54.000 0.014 0.000 0.662 67 D CB -1.057 39.813 40.800 0.117 0.000 1.059 67 D HN 1.288 nan 8.370 nan 0.000 0.428 68 G N -1.300 107.509 108.800 0.016 0.000 2.199 68 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.254 68 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.254 68 G C 0.377 175.292 174.900 0.026 0.000 0.982 68 G CA 0.476 45.586 45.100 0.017 0.000 0.632 68 G HN 0.397 nan 8.290 nan 0.000 0.529 69 K N 1.335 121.761 120.400 0.043 0.000 2.276 69 K HA 0.538 4.858 4.320 -0.000 0.000 0.285 69 K C 0.670 177.294 176.600 0.040 0.000 1.062 69 K CA -0.496 55.819 56.287 0.046 0.000 0.918 69 K CB 0.552 33.096 32.500 0.075 0.000 1.055 69 K HN 0.196 nan 8.250 nan 0.000 0.477 70 I N 5.676 126.263 120.570 0.028 0.000 2.352 70 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 70 I C 0.218 176.350 176.117 0.025 0.000 1.036 70 I CA -0.268 61.046 61.300 0.024 0.000 1.336 70 I CB 0.056 38.067 38.000 0.018 0.000 1.407 70 I HN 0.470 nan 8.210 nan 0.000 0.497 71 I N 5.807 126.391 120.570 0.024 0.000 2.436 71 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 71 I C 0.066 176.185 176.117 0.004 0.000 1.010 71 I CA -0.931 60.378 61.300 0.016 0.000 1.098 71 I CB 1.734 39.745 38.000 0.018 0.000 1.266 71 I HN 0.423 nan 8.210 nan 0.000 0.434 72 Q N 4.753 124.561 119.800 0.014 0.000 2.352 72 Q HA 0.321 4.661 4.340 -0.000 0.000 0.260 72 Q C -0.568 175.435 176.000 0.004 0.000 0.976 72 Q CA -0.210 55.606 55.803 0.021 0.000 0.881 72 Q CB 2.109 30.880 28.738 0.054 0.000 1.235 72 Q HN 0.378 nan 8.270 nan 0.000 0.419 73 V N 3.620 123.531 119.914 -0.005 0.000 2.326 73 V HA 0.278 4.398 4.120 -0.000 0.000 0.281 73 V C 0.254 176.350 176.094 0.003 0.000 1.015 73 V CA -0.630 61.653 62.300 -0.028 0.000 0.823 73 V CB 1.309 33.101 31.823 -0.051 0.000 1.009 73 V HN 0.618 nan 8.190 nan 0.000 0.436 74 V N 2.379 122.308 119.914 0.024 0.000 3.336 74 V HA 0.900 5.020 4.120 -0.000 0.000 0.314 74 V C 0.105 176.197 176.094 -0.002 0.000 1.088 74 V CA -0.455 61.849 62.300 0.006 0.000 1.033 74 V CB 2.087 33.905 31.823 -0.008 0.000 1.181 74 V HN 0.756 nan 8.190 nan 0.000 0.449 75 S N 2.253 117.939 115.700 -0.024 0.000 2.357 75 S HA 0.394 4.864 4.470 -0.000 0.000 0.209 75 S C -1.197 173.388 174.600 -0.025 0.000 0.981 75 S CA -0.549 57.646 58.200 -0.008 0.000 1.106 75 S CB -0.477 62.726 63.200 0.006 0.000 1.266 75 S HN 1.068 nan 8.310 nan 0.000 0.410 76 N N 2.405 121.084 118.700 -0.035 0.000 2.478 76 N HA 0.335 5.075 4.740 -0.000 0.000 0.291 76 N C 0.665 176.166 175.510 -0.014 0.000 1.090 76 N CA -0.536 52.486 53.050 -0.047 0.000 0.911 76 N CB 1.455 39.875 38.487 -0.111 0.000 1.546 76 N HN 0.361 nan 8.380 nan 0.000 0.500 77 R N 0.855 121.367 120.500 0.020 0.000 2.152 77 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 77 R C 0.220 176.577 176.300 0.094 0.000 1.117 77 R CA 0.723 56.871 56.100 0.079 0.000 0.981 77 R CB -0.605 29.738 30.300 0.072 0.000 0.870 77 R HN 0.485 nan 8.270 nan 0.000 0.451 78 N N 1.063 119.759 118.700 -0.006 0.000 2.500 78 N HA 0.111 4.851 4.740 -0.000 0.000 0.236 78 N C -2.063 173.310 175.510 -0.228 0.000 1.022 78 N CA -2.234 50.775 53.050 -0.068 0.000 0.935 78 N CB 1.517 39.968 38.487 -0.061 0.000 1.147 78 N HN -0.174 nan 8.380 nan 0.000 0.512 79 P HA -0.114 nan 4.420 nan 0.000 0.217 79 P C 1.018 178.032 177.300 -0.477 0.000 1.151 79 P CA 1.214 63.947 63.100 -0.612 0.000 0.849 79 P CB 0.360 31.338 31.700 -1.202 0.000 0.787 80 S N -1.026 114.464 115.700 -0.349 0.000 2.440 80 S HA -0.084 4.386 4.470 -0.000 0.000 0.238 80 S C 1.565 176.035 174.600 -0.218 0.000 1.010 80 S CA 0.975 59.035 58.200 -0.233 0.000 0.972 80 S CB -0.833 62.276 63.200 -0.152 0.000 0.774 80 S HN 0.195 nan 8.310 nan 0.000 0.501 81 L N 0.538 121.614 121.223 -0.246 0.000 2.477 81 L HA 0.253 4.593 4.340 -0.000 0.000 0.220 81 L C 0.365 177.041 176.870 -0.323 0.000 1.106 81 L CA -0.094 54.612 54.840 -0.223 0.000 0.851 81 L CB -0.469 41.491 42.059 -0.164 0.000 0.994 81 L HN 0.166 nan 8.230 nan 0.000 0.462 82 L N 2.678 123.582 121.223 -0.533 0.000 2.529 82 L HA 0.005 4.345 4.340 -0.000 0.000 0.287 82 L C -1.228 175.210 176.870 -0.721 0.000 1.241 82 L CA -0.921 53.389 54.840 -0.882 0.000 0.857 82 L CB -0.087 40.926 42.059 -1.743 0.000 1.113 82 L HN -0.081 nan 8.230 nan 0.000 0.504 83 P HA -0.085 nan 4.420 nan 0.000 0.269 83 P C 0.713 178.142 177.300 0.214 0.000 1.601 83 P CA 0.371 63.407 63.100 -0.107 0.000 0.831 83 P CB -0.168 31.516 31.700 -0.027 0.000 1.688 84 W N 1.042 122.354 121.300 0.019 0.000 2.352 84 W HA -0.197 4.463 4.660 -0.000 0.000 0.322 84 W C 2.435 178.969 176.519 0.025 0.000 1.208 84 W CA 0.362 57.723 57.345 0.026 0.000 1.286 84 W CB -0.707 28.781 29.460 0.046 0.000 1.167 84 W HN 0.012 nan 8.180 nan 0.000 0.469 85 K N 1.451 122.019 120.400 0.280 0.000 2.160 85 K HA -0.264 4.056 4.320 -0.000 0.000 0.206 85 K C 1.665 178.343 176.600 0.130 0.000 1.047 85 K CA 2.142 58.528 56.287 0.165 0.000 0.930 85 K CB -0.473 32.095 32.500 0.112 0.000 0.720 85 K HN 0.026 nan 8.250 nan 0.000 0.450 86 E N 0.363 120.640 120.200 0.128 0.000 2.047 86 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 86 E C 1.787 178.449 176.600 0.104 0.000 0.987 86 E CA 1.533 57.989 56.400 0.094 0.000 0.799 86 E CB -0.326 29.417 29.700 0.071 0.000 0.752 86 E HN 0.430 nan 8.360 nan 0.000 0.449 87 L N -0.908 120.409 121.223 0.156 0.000 2.395 87 L HA 0.168 4.508 4.340 -0.000 0.000 0.218 87 L C 1.346 178.261 176.870 0.074 0.000 1.130 87 L CA 0.548 55.463 54.840 0.125 0.000 0.826 87 L CB -0.162 42.005 42.059 0.181 0.000 0.941 87 L HN 0.511 nan 8.230 nan 0.000 0.451 88 G N 0.613 109.463 108.800 0.083 0.000 2.132 88 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.228 88 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.228 88 G C 0.007 174.907 174.900 -0.001 0.000 1.000 88 G CA -0.425 44.701 45.100 0.044 0.000 0.693 88 G HN 0.132 nan 8.290 nan 0.000 0.515 89 I N 1.562 122.119 120.570 -0.022 0.000 2.668 89 I HA 0.174 4.344 4.170 -0.000 0.000 0.285 89 I C 1.275 177.332 176.117 -0.100 0.000 1.168 89 I CA 0.184 61.388 61.300 -0.160 0.000 1.424 89 I CB 0.713 38.447 38.000 -0.444 0.000 1.377 89 I HN 0.170 nan 8.210 nan 0.000 0.560 90 D N 5.767 126.094 120.400 -0.122 0.000 2.414 90 D HA 0.212 4.852 4.640 -0.000 0.000 0.237 90 D C 0.493 176.816 176.300 0.039 0.000 0.975 90 D CA 1.140 55.135 54.000 -0.008 0.000 0.917 90 D CB 0.326 40.965 40.800 -0.269 0.000 1.061 90 D HN 0.289 nan 8.370 nan 0.000 0.480 91 I N 1.280 121.786 120.570 -0.107 0.000 2.474 91 I HA 0.254 4.424 4.170 -0.000 0.000 0.294 91 I C -0.628 175.331 176.117 -0.264 0.000 1.005 91 I CA -0.818 60.423 61.300 -0.098 0.000 1.113 91 I CB 2.913 40.872 38.000 -0.068 0.000 1.289 91 I HN -0.345 nan 8.210 nan 0.000 0.436 92 V N 6.261 126.005 119.914 -0.284 0.000 2.495 92 V HA 0.384 4.504 4.120 -0.000 0.000 0.298 92 V C -0.013 175.876 176.094 -0.342 0.000 1.031 92 V CA -0.641 61.401 62.300 -0.431 0.000 0.871 92 V CB 2.096 33.553 31.823 -0.610 0.000 0.988 92 V HN 0.397 nan 8.190 nan 0.000 0.432 93 I N 3.887 124.234 120.570 -0.371 0.000 2.287 93 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 93 I C 0.571 176.559 176.117 -0.216 0.000 1.069 93 I CA -0.405 60.683 61.300 -0.352 0.000 1.237 93 I CB 0.732 38.336 38.000 -0.660 0.000 1.418 93 I HN 0.581 nan 8.210 nan 0.000 0.481 94 E N 5.093 125.222 120.200 -0.119 0.000 2.159 94 E HA 0.234 4.584 4.350 -0.000 0.000 0.272 94 E C 0.840 177.486 176.600 0.077 0.000 1.138 94 E CA 0.040 56.457 56.400 0.028 0.000 0.915 94 E CB 1.005 30.781 29.700 0.126 0.000 1.028 94 E HN 0.745 nan 8.360 nan 0.000 0.423 95 G N 2.231 111.092 108.800 0.101 0.000 4.432 95 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.294 95 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.294 95 G C 0.961 175.944 174.900 0.137 0.000 1.141 95 G CA 0.192 45.356 45.100 0.106 0.000 0.895 95 G HN 0.488 nan 8.290 nan 0.000 0.548 96 T N -4.019 110.644 114.554 0.181 0.000 3.023 96 T HA 0.333 4.683 4.350 -0.000 0.000 0.249 96 T C 1.894 176.640 174.700 0.076 0.000 1.050 96 T CA 1.091 63.287 62.100 0.161 0.000 1.088 96 T CB 0.220 69.244 68.868 0.260 0.000 0.946 96 T HN 1.267 nan 8.240 nan 0.000 0.480 97 G N 1.116 109.963 108.800 0.077 0.000 2.176 97 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.252 97 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.252 97 G C 0.553 175.418 174.900 -0.057 0.000 1.024 97 G CA 0.549 45.661 45.100 0.020 0.000 0.755 97 G HN 1.680 nan 8.290 nan 0.000 0.507 98 V N -4.531 115.298 119.914 -0.142 0.000 3.355 98 V HA 0.731 4.851 4.120 -0.000 0.000 0.330 98 V C -0.028 175.643 176.094 -0.705 0.000 1.479 98 V CA -0.255 61.798 62.300 -0.412 0.000 1.150 98 V CB -0.415 31.066 31.823 -0.570 0.000 1.044 98 V HN 0.510 nan 8.190 nan 0.000 0.501 99 F N 0.689 120.675 119.950 0.060 0.000 2.766 99 F HA 0.516 5.043 4.527 -0.000 0.000 0.355 99 F C 0.887 176.733 175.800 0.077 0.000 1.434 99 F CA -0.198 57.843 58.000 0.067 0.000 1.139 99 F CB 1.438 40.498 39.000 0.101 0.000 1.816 99 F HN 0.011 nan 8.300 nan 0.000 0.600 100 V N -3.246 116.763 119.914 0.159 0.000 2.992 100 V HA 0.106 4.226 4.120 -0.000 0.000 0.250 100 V C 0.726 176.881 176.094 0.102 0.000 1.090 100 V CA 0.692 63.062 62.300 0.117 0.000 1.101 100 V CB -0.520 31.340 31.823 0.062 0.000 0.743 100 V HN 0.348 nan 8.190 nan 0.000 0.468 101 D N -0.137 120.323 120.400 0.099 0.000 2.478 101 D HA 0.245 4.885 4.640 -0.000 0.000 0.269 101 D C 1.378 177.733 176.300 0.092 0.000 1.232 101 D CA -0.644 53.403 54.000 0.077 0.000 1.059 101 D CB 0.661 41.496 40.800 0.058 0.000 1.104 101 D HN -0.029 nan 8.370 nan 0.000 0.566 102 R N -0.426 120.115 120.500 0.069 0.000 2.061 102 R HA -0.113 4.227 4.340 -0.000 0.000 0.230 102 R C 2.124 178.466 176.300 0.071 0.000 1.140 102 R CA 1.502 57.642 56.100 0.066 0.000 0.940 102 R CB -0.436 29.891 30.300 0.045 0.000 0.839 102 R HN 0.577 nan 8.270 nan 0.000 0.429 103 E N -0.141 120.097 120.200 0.063 0.000 2.070 103 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 103 E C 1.942 178.592 176.600 0.083 0.000 1.004 103 E CA 1.413 57.849 56.400 0.059 0.000 0.805 103 E CB -0.303 29.428 29.700 0.052 0.000 0.744 103 E HN 0.479 nan 8.360 nan 0.000 0.451 104 G N 0.834 109.720 108.800 0.144 0.000 2.736 104 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.214 104 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.214 104 G C 1.633 176.628 174.900 0.157 0.000 1.327 104 G CA 1.187 46.455 45.100 0.279 0.000 0.818 104 G HN 0.401 nan 8.290 nan 0.000 0.611 105 A N 0.589 123.533 122.820 0.206 0.000 2.032 105 A HA 0.081 4.401 4.320 -0.000 0.000 0.221 105 A C 2.648 180.316 177.584 0.139 0.000 1.165 105 A CA 2.208 54.374 52.037 0.214 0.000 0.645 105 A CB -1.088 18.049 19.000 0.229 0.000 0.807 105 A HN 0.771 nan 8.150 nan 0.000 0.453 106 G N -0.222 108.627 108.800 0.081 0.000 2.450 106 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 106 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 106 G C 1.575 176.483 174.900 0.014 0.000 1.130 106 G CA 1.225 46.360 45.100 0.059 0.000 0.760 106 G HN 0.588 nan 8.290 nan 0.000 0.557 107 K N -0.178 120.167 120.400 -0.091 0.000 2.160 107 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 107 K C 2.217 178.728 176.600 -0.148 0.000 1.047 107 K CA 1.245 57.425 56.287 -0.178 0.000 0.930 107 K CB -0.219 32.078 32.500 -0.338 0.000 0.720 107 K HN 0.377 nan 8.250 nan 0.000 0.450 108 H N 0.157 119.241 119.070 0.022 0.000 2.387 108 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 108 H C 2.095 177.554 175.328 0.218 0.000 1.090 108 H CA 1.357 57.525 56.048 0.199 0.000 1.332 108 H CB -0.111 29.783 29.762 0.219 0.000 1.386 108 H HN 0.208 nan 8.280 nan 0.000 0.516 109 I N 0.721 121.428 120.570 0.228 0.000 2.286 109 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 109 I C 2.280 178.469 176.117 0.120 0.000 1.104 109 I CA 0.968 62.365 61.300 0.163 0.000 1.397 109 I CB -0.211 37.855 38.000 0.111 0.000 1.072 109 I HN 0.204 nan 8.210 nan 0.000 0.417 110 E N 1.183 121.426 120.200 0.072 0.000 2.085 110 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 110 E C 2.223 178.850 176.600 0.045 0.000 0.994 110 E CA 1.352 57.773 56.400 0.036 0.000 0.801 110 E CB -0.197 29.499 29.700 -0.007 0.000 0.743 110 E HN 0.496 nan 8.360 nan 0.000 0.453 111 A N -0.100 122.755 122.820 0.058 0.000 2.225 111 A HA 0.047 4.367 4.320 -0.000 0.000 0.215 111 A C 1.783 179.470 177.584 0.171 0.000 1.164 111 A CA 1.307 53.371 52.037 0.045 0.000 0.710 111 A CB -0.343 18.608 19.000 -0.081 0.000 0.780 111 A HN 0.417 nan 8.150 nan 0.000 0.473 112 G N -3.004 105.919 108.800 0.205 0.000 2.229 112 G HA2 0.203 4.162 3.960 -0.000 0.000 0.189 112 G HA3 0.203 4.162 3.960 -0.000 0.000 0.189 112 G C 0.352 175.388 174.900 0.226 0.000 1.000 112 G CA 0.092 45.315 45.100 0.204 0.000 0.663 112 G HN 1.473 nan 8.290 nan 0.000 0.493 113 A N 0.181 123.166 122.820 0.275 0.000 2.322 113 A HA 0.757 5.077 4.320 -0.000 0.000 0.269 113 A C 1.179 178.848 177.584 0.142 0.000 1.094 113 A CA 0.780 52.907 52.037 0.150 0.000 0.807 113 A CB 0.555 19.603 19.000 0.081 0.000 1.047 113 A HN 0.274 nan 8.150 nan 0.000 0.487 114 K N 0.289 120.778 120.400 0.149 0.000 2.168 114 K HA 0.087 4.407 4.320 -0.000 0.000 0.201 114 K C 0.090 176.770 176.600 0.134 0.000 1.049 114 K CA 0.968 57.357 56.287 0.169 0.000 0.974 114 K CB 0.115 32.800 32.500 0.308 0.000 0.792 114 K HN 0.619 nan 8.250 nan 0.000 0.463 115 K N 0.697 121.195 120.400 0.163 0.000 2.508 115 K HA 0.425 4.745 4.320 -0.000 0.000 0.260 115 K C -1.458 175.182 176.600 0.067 0.000 0.949 115 K CA -0.690 55.674 56.287 0.128 0.000 0.834 115 K CB 3.096 35.708 32.500 0.187 0.000 1.365 115 K HN -0.257 nan 8.250 nan 0.000 0.437 116 V N 2.956 122.909 119.914 0.065 0.000 2.588 116 V HA 0.473 4.593 4.120 -0.000 0.000 0.304 116 V C -0.602 175.511 176.094 0.032 0.000 1.042 116 V CA -0.776 61.536 62.300 0.019 0.000 0.877 116 V CB 1.636 33.507 31.823 0.080 0.000 0.996 116 V HN 0.617 nan 8.190 nan 0.000 0.425 117 I N 5.581 126.140 120.570 -0.019 0.000 2.390 117 I HA 0.428 4.598 4.170 -0.000 0.000 0.283 117 I C -0.359 175.764 176.117 0.010 0.000 1.016 117 I CA -0.328 60.973 61.300 0.001 0.000 1.151 117 I CB 1.440 39.414 38.000 -0.044 0.000 1.293 117 I HN 0.472 nan 8.210 nan 0.000 0.458 118 I N 5.676 126.283 120.570 0.061 0.000 2.363 118 I HA 0.017 4.187 4.170 -0.000 0.000 0.292 118 I C 1.386 177.573 176.117 0.117 0.000 1.075 118 I CA -0.097 61.257 61.300 0.090 0.000 1.333 118 I CB 0.746 38.809 38.000 0.105 0.000 1.415 118 I HN 0.612 nan 8.210 nan 0.000 0.502 119 T N 3.119 117.752 114.554 0.133 0.000 3.802 119 T HA 0.484 4.834 4.350 -0.000 0.000 0.243 119 T C 0.216 175.065 174.700 0.248 0.000 0.934 119 T CA -0.155 62.101 62.100 0.260 0.000 0.931 119 T CB -0.510 68.516 68.868 0.262 0.000 1.167 119 T HN 0.723 nan 8.240 nan 0.000 0.655 120 A N 0.600 123.529 122.820 0.181 0.000 2.566 120 A HA 0.757 5.077 4.320 -0.000 0.000 0.290 120 A C -3.005 174.632 177.584 0.088 0.000 1.071 120 A CA -1.695 50.400 52.037 0.097 0.000 0.658 120 A CB 0.380 19.408 19.000 0.047 0.000 1.285 120 A HN 0.229 nan 8.150 nan 0.000 0.427 121 P HA 0.245 nan 4.420 nan 0.000 0.293 121 P C -0.844 176.477 177.300 0.035 0.000 1.285 121 P CA 0.097 63.220 63.100 0.039 0.000 0.775 121 P CB 0.309 32.021 31.700 0.020 0.000 1.351 122 K N -0.276 120.139 120.400 0.024 0.000 2.513 122 K HA 0.542 4.862 4.320 -0.000 0.000 0.251 122 K C 0.260 176.867 176.600 0.012 0.000 0.939 122 K CA -0.124 56.173 56.287 0.016 0.000 0.793 122 K CB 1.665 34.177 32.500 0.020 0.000 1.241 122 K HN 0.828 nan 8.250 nan 0.000 0.431 123 G N 2.783 111.585 108.800 0.004 0.000 2.562 123 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.250 123 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.250 123 G C -0.667 174.230 174.900 -0.005 0.000 1.269 123 G CA -0.212 44.889 45.100 0.001 0.000 0.919 123 G HN 0.579 nan 8.290 nan 0.000 0.574 124 D N 1.144 121.541 120.400 -0.004 0.000 2.441 124 D HA 0.485 5.125 4.640 -0.000 0.000 0.243 124 D C 0.323 176.617 176.300 -0.010 0.000 1.257 124 D CA 0.532 54.525 54.000 -0.011 0.000 1.027 124 D CB -0.326 40.469 40.800 -0.009 0.000 1.084 124 D HN 0.495 nan 8.370 nan 0.000 0.514 125 I N 3.438 123.996 120.570 -0.021 0.000 2.468 125 I HA 0.247 4.417 4.170 -0.000 0.000 0.285 125 I C -2.137 173.936 176.117 -0.072 0.000 1.039 125 I CA -2.336 58.952 61.300 -0.021 0.000 1.074 125 I CB 2.203 40.204 38.000 0.002 0.000 1.228 125 I HN 0.010 nan 8.210 nan 0.000 0.436 126 P HA 0.005 nan 4.420 nan 0.000 0.261 126 P C -0.744 176.304 177.300 -0.419 0.000 1.173 126 P CA 0.523 63.474 63.100 -0.248 0.000 0.760 126 P CB 0.404 32.047 31.700 -0.094 0.000 0.783 127 T N 3.137 117.318 114.554 -0.622 0.000 2.861 127 T HA 0.565 4.915 4.350 -0.000 0.000 0.287 127 T C -0.932 173.371 174.700 -0.661 0.000 1.003 127 T CA -0.215 61.600 62.100 -0.475 0.000 0.977 127 T CB 0.557 69.308 68.868 -0.195 0.000 0.996 127 T HN 0.106 nan 8.240 nan 0.000 0.448 128 Y N 0.421 120.747 120.300 0.044 0.000 2.605 128 Y HA 0.761 5.311 4.550 -0.000 0.000 0.343 128 Y C -0.435 175.475 175.900 0.017 0.000 1.036 128 Y CA -1.276 56.843 58.100 0.032 0.000 1.065 128 Y CB 1.747 40.227 38.460 0.033 0.000 1.288 128 Y HN 0.313 nan 8.280 nan 0.000 0.481 129 V N 2.013 122.045 119.914 0.196 0.000 2.610 129 V HA 0.254 4.374 4.120 -0.000 0.000 0.298 129 V C -0.822 175.316 176.094 0.074 0.000 1.067 129 V CA -1.010 61.348 62.300 0.096 0.000 0.894 129 V CB 1.780 33.643 31.823 0.067 0.000 1.015 129 V HN 0.592 nan 8.190 nan 0.000 0.432 130 V N 5.023 124.956 119.914 0.031 0.000 2.599 130 V HA 0.409 4.529 4.120 -0.000 0.000 0.300 130 V C 1.530 177.640 176.094 0.026 0.000 1.034 130 V CA 2.035 64.341 62.300 0.010 0.000 1.115 130 V CB 0.565 32.372 31.823 -0.026 0.000 0.934 130 V HN 1.344 nan 8.190 nan 0.000 0.485 131 G N 3.488 112.306 108.800 0.029 0.000 2.234 131 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.235 131 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.235 131 G C 0.438 175.367 174.900 0.049 0.000 0.997 131 G CA 0.344 45.470 45.100 0.043 0.000 0.623 131 G HN 0.641 nan 8.290 nan 0.000 0.514 132 V N 0.548 120.493 119.914 0.051 0.000 2.840 132 V HA 0.251 4.371 4.120 -0.000 0.000 0.234 132 V C 1.510 177.644 176.094 0.067 0.000 1.159 132 V CA 2.084 64.416 62.300 0.053 0.000 1.194 132 V CB 0.282 32.133 31.823 0.046 0.000 0.971 132 V HN 0.778 nan 8.190 nan 0.000 0.494 133 N N -0.500 118.260 118.700 0.099 0.000 2.217 133 N HA 0.269 5.009 4.740 -0.000 0.000 0.239 133 N C 1.101 176.707 175.510 0.160 0.000 1.330 133 N CA 0.604 53.736 53.050 0.136 0.000 0.838 133 N CB 0.749 39.341 38.487 0.174 0.000 1.287 133 N HN 0.198 nan 8.380 nan 0.000 0.498 134 A N 1.566 124.431 122.820 0.074 0.000 2.019 134 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 134 A C 1.640 179.129 177.584 -0.158 0.000 1.164 134 A CA 1.827 53.809 52.037 -0.091 0.000 0.644 134 A CB -0.696 18.264 19.000 -0.066 0.000 0.805 134 A HN 0.707 nan 8.150 nan 0.000 0.449 135 D N -0.287 120.086 120.400 -0.044 0.000 2.310 135 D HA 0.121 4.761 4.640 -0.000 0.000 0.212 135 D C 1.393 177.681 176.300 -0.019 0.000 0.965 135 D CA 0.917 54.904 54.000 -0.022 0.000 0.879 135 D CB -0.113 40.691 40.800 0.006 0.000 0.921 135 D HN 0.346 nan 8.370 nan 0.000 0.510 136 A N -0.333 122.478 122.820 -0.015 0.000 2.238 136 A HA 0.056 4.376 4.320 -0.000 0.000 0.208 136 A C 0.307 177.884 177.584 -0.011 0.000 1.177 136 A CA -0.401 51.658 52.037 0.036 0.000 0.804 136 A CB -0.991 18.099 19.000 0.150 0.000 0.823 136 A HN 0.462 nan 8.150 nan 0.000 0.482 137 Y N 1.428 121.486 120.300 -0.403 0.000 2.632 137 Y HA 0.312 4.862 4.550 -0.000 0.000 0.329 137 Y C -0.063 175.753 175.900 -0.141 0.000 1.174 137 Y CA -0.251 57.561 58.100 -0.479 0.000 1.469 137 Y CB 0.336 38.374 38.460 -0.704 0.000 1.242 137 Y HN 0.063 nan 8.280 nan 0.000 0.540 138 S N 5.568 120.820 115.700 -0.747 0.000 2.442 138 S HA 0.099 4.569 4.470 -0.000 0.000 0.297 138 S C 0.352 174.308 174.600 -1.073 0.000 1.131 138 S CA -0.429 57.348 58.200 -0.705 0.000 1.092 138 S CB 0.266 63.224 63.200 -0.404 0.000 0.998 138 S HN 0.915 nan 8.310 nan 0.000 0.478 139 H N 1.206 119.859 119.070 -0.695 0.000 2.566 139 H HA -0.047 4.509 4.556 -0.000 0.000 0.285 139 H C 0.453 175.578 175.328 -0.338 0.000 1.041 139 H CA 1.292 57.055 56.048 -0.475 0.000 1.207 139 H CB -0.201 29.413 29.762 -0.247 0.000 1.353 139 H HN 0.423 nan 8.280 nan 0.000 0.604 140 D N 1.090 121.118 120.400 -0.620 0.000 2.120 140 D HA -0.083 4.557 4.640 -0.000 0.000 0.202 140 D C 0.374 176.554 176.300 -0.199 0.000 0.972 140 D CA 0.683 54.458 54.000 -0.375 0.000 0.837 140 D CB -0.436 40.153 40.800 -0.353 0.000 0.989 140 D HN 0.569 nan 8.370 nan 0.000 0.469 141 E N 2.281 122.374 120.200 -0.178 0.000 2.606 141 E HA -0.023 4.327 4.350 -0.000 0.000 0.248 141 E C -1.433 175.201 176.600 0.057 0.000 1.005 141 E CA -0.489 55.896 56.400 -0.024 0.000 0.946 141 E CB 0.957 30.694 29.700 0.061 0.000 0.928 141 E HN 0.230 nan 8.360 nan 0.000 0.494 142 P HA -0.034 nan 4.420 nan 0.000 0.217 142 P C 0.119 177.481 177.300 0.103 0.000 1.153 142 P CA 0.876 64.013 63.100 0.062 0.000 0.843 142 P CB 0.574 32.296 31.700 0.037 0.000 0.794 143 I N 1.873 122.503 120.570 0.101 0.000 2.378 143 I HA 0.413 4.583 4.170 -0.000 0.000 0.291 143 I C 0.450 176.640 176.117 0.122 0.000 0.992 143 I CA -1.222 60.143 61.300 0.107 0.000 1.154 143 I CB 1.809 39.865 38.000 0.093 0.000 1.315 143 I HN -0.102 nan 8.210 nan 0.000 0.448 144 I N 1.622 122.273 120.570 0.134 0.000 3.174 144 I HA 0.739 4.909 4.170 -0.000 0.000 0.313 144 I C -0.829 175.346 176.117 0.096 0.000 1.155 144 I CA -0.595 60.792 61.300 0.145 0.000 0.977 144 I CB 2.401 40.584 38.000 0.305 0.000 1.248 144 I HN 0.490 nan 8.210 nan 0.000 0.453 145 S N 1.285 117.017 115.700 0.053 0.000 2.536 145 S HA 0.431 4.901 4.470 -0.000 0.000 0.298 145 S C -0.242 174.404 174.600 0.076 0.000 1.083 145 S CA -0.566 57.666 58.200 0.054 0.000 0.995 145 S CB 1.435 64.647 63.200 0.019 0.000 1.058 145 S HN 0.797 nan 8.310 nan 0.000 0.488 146 N N 2.283 121.049 118.700 0.110 0.000 2.238 146 N HA 0.475 5.215 4.740 -0.000 0.000 0.222 146 N C 0.265 175.884 175.510 0.182 0.000 1.133 146 N CA 0.658 53.771 53.050 0.105 0.000 0.854 146 N CB 0.194 38.686 38.487 0.009 0.000 1.041 146 N HN 0.999 nan 8.380 nan 0.000 0.510 147 A N -0.600 122.316 122.820 0.160 0.000 6.500 147 A HA -0.165 4.155 4.320 -0.000 0.000 0.250 147 A C 0.440 178.166 177.584 0.236 0.000 2.143 147 A CA 0.583 52.710 52.037 0.151 0.000 0.705 147 A CB -2.047 17.018 19.000 0.108 0.000 1.015 147 A HN 0.792 nan 8.150 nan 0.000 0.374 148 S N -1.280 114.500 115.700 0.134 0.000 2.681 148 S HA 0.440 4.910 4.470 -0.000 0.000 0.270 148 S C 1.558 176.224 174.600 0.110 0.000 1.209 148 S CA 0.116 58.342 58.200 0.042 0.000 0.988 148 S CB 0.710 63.915 63.200 0.009 0.000 1.006 148 S HN 2.331 nan 8.310 nan 0.000 0.558 149 C N -0.514 118.757 119.300 -0.048 0.000 2.440 149 C HA 0.018 4.478 4.460 -0.000 0.000 0.278 149 C C 2.527 177.664 174.990 0.245 0.000 1.295 149 C CA 0.931 60.068 59.018 0.197 0.000 1.738 149 C CB -2.251 25.597 27.740 0.181 0.000 1.987 149 C HN 0.894 nan 8.230 nan 0.000 0.492 150 T N 1.488 116.166 114.554 0.208 0.000 2.777 150 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 150 T C 1.862 176.517 174.700 -0.075 0.000 1.040 150 T CA 2.315 64.445 62.100 0.049 0.000 1.141 150 T CB -0.704 68.262 68.868 0.162 0.000 0.868 150 T HN 0.665 nan 8.240 nan 0.000 0.444 151 T N 2.096 116.652 114.554 0.004 0.000 2.897 151 T HA -0.084 4.266 4.350 -0.000 0.000 0.271 151 T C 1.769 176.457 174.700 -0.019 0.000 1.084 151 T CA 1.045 63.137 62.100 -0.014 0.000 1.123 151 T CB -0.375 68.507 68.868 0.022 0.000 0.865 151 T HN 0.368 nan 8.240 nan 0.000 0.496 152 N N -0.451 118.263 118.700 0.023 0.000 2.446 152 N HA 0.048 4.788 4.740 -0.000 0.000 0.179 152 N C 1.735 177.213 175.510 -0.053 0.000 1.054 152 N CA 0.225 53.296 53.050 0.035 0.000 0.905 152 N CB -0.123 38.456 38.487 0.154 0.000 0.973 152 N HN 0.354 nan 8.380 nan 0.000 0.448 153 C N -0.568 118.603 119.300 -0.215 0.000 2.507 153 C HA 0.246 4.706 4.460 -0.000 0.000 0.280 153 C C 2.064 177.023 174.990 -0.051 0.000 1.345 153 C CA 0.027 58.884 59.018 -0.268 0.000 1.736 153 C CB -0.858 26.364 27.740 -0.864 0.000 2.060 153 C HN 0.269 nan 8.230 nan 0.000 0.498 154 L N 2.031 123.146 121.223 -0.181 0.000 1.971 154 L HA 0.121 4.461 4.340 -0.000 0.000 0.208 154 L C 2.923 179.507 176.870 -0.477 0.000 1.083 154 L CA 2.484 57.050 54.840 -0.457 0.000 0.753 154 L CB -1.533 40.327 42.059 -0.332 0.000 0.893 154 L HN 0.348 nan 8.230 nan 0.000 0.436 155 A N 0.078 122.752 122.820 -0.243 0.000 1.942 155 A HA -0.300 4.020 4.320 -0.000 0.000 0.227 155 A C 0.139 177.659 177.584 -0.107 0.000 1.445 155 A CA 2.995 54.943 52.037 -0.148 0.000 0.704 155 A CB -2.409 16.556 19.000 -0.059 0.000 0.841 155 A HN 0.380 nan 8.150 nan 0.000 0.495 156 P HA -0.165 nan 4.420 nan 0.000 0.215 156 P C 1.398 178.765 177.300 0.111 0.000 1.157 156 P CA 1.769 64.900 63.100 0.053 0.000 0.874 156 P CB -0.219 31.540 31.700 0.098 0.000 0.790 157 F N -3.143 116.803 119.950 -0.006 0.000 2.754 157 F HA 0.202 4.729 4.527 -0.000 0.000 0.297 157 F C 1.367 177.271 175.800 0.174 0.000 1.122 157 F CA 0.170 58.206 58.000 0.059 0.000 1.400 157 F CB -1.135 37.706 39.000 -0.264 0.000 1.117 157 F HN -0.325 nan 8.300 nan 0.000 0.587 158 V N 1.289 120.966 119.914 -0.395 0.000 2.788 158 V HA -0.136 3.984 4.120 -0.000 0.000 0.251 158 V C 2.598 178.668 176.094 -0.039 0.000 1.068 158 V CA 1.604 63.749 62.300 -0.259 0.000 1.090 158 V CB -0.404 31.207 31.823 -0.354 0.000 0.710 158 V HN 0.436 nan 8.190 nan 0.000 0.467 159 K N 0.309 120.701 120.400 -0.013 0.000 2.057 159 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 159 K C 2.020 178.672 176.600 0.087 0.000 1.050 159 K CA 1.606 57.913 56.287 0.034 0.000 0.935 159 K CB -0.065 32.459 32.500 0.040 0.000 0.715 159 K HN 0.335 nan 8.250 nan 0.000 0.439 160 V N 1.838 121.852 119.914 0.167 0.000 2.323 160 V HA -0.224 3.896 4.120 -0.000 0.000 0.244 160 V C 2.415 178.632 176.094 0.205 0.000 1.041 160 V CA 1.432 63.858 62.300 0.210 0.000 1.025 160 V CB -0.343 31.706 31.823 0.377 0.000 0.656 160 V HN 0.293 nan 8.190 nan 0.000 0.451 161 L N 0.093 121.480 121.223 0.272 0.000 2.017 161 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 161 L C 2.391 179.389 176.870 0.212 0.000 1.073 161 L CA 2.200 57.202 54.840 0.269 0.000 0.745 161 L CB -0.638 41.564 42.059 0.239 0.000 0.894 161 L HN 0.399 nan 8.230 nan 0.000 0.432 162 D N -0.866 119.605 120.400 0.119 0.000 2.178 162 D HA -0.227 4.413 4.640 -0.000 0.000 0.202 162 D C 2.188 178.517 176.300 0.049 0.000 0.974 162 D CA 1.009 55.053 54.000 0.075 0.000 0.841 162 D CB 0.171 40.992 40.800 0.036 0.000 0.953 162 D HN 0.273 nan 8.370 nan 0.000 0.478 163 Q N -0.308 119.513 119.800 0.036 0.000 1.969 163 Q HA -0.120 4.220 4.340 -0.000 0.000 0.198 163 Q C 1.357 177.306 176.000 -0.085 0.000 0.978 163 Q CA 0.986 56.782 55.803 -0.012 0.000 0.830 163 Q CB 0.076 28.812 28.738 -0.003 0.000 0.896 163 Q HN -0.089 nan 8.270 nan 0.000 0.431 164 K N -0.688 119.627 120.400 -0.141 0.000 2.525 164 K HA 0.025 4.345 4.320 -0.000 0.000 0.192 164 K C 0.083 176.120 176.600 -0.938 0.000 1.029 164 K CA 0.591 56.593 56.287 -0.476 0.000 1.029 164 K CB 0.279 32.469 32.500 -0.515 0.000 0.814 164 K HN 0.257 nan 8.250 nan 0.000 0.503 165 F N -1.855 118.071 119.950 -0.040 0.000 3.064 165 F HA 0.249 4.776 4.527 -0.000 0.000 0.384 165 F C 0.457 176.245 175.800 -0.019 0.000 1.083 165 F CA -0.165 57.814 58.000 -0.036 0.000 1.037 165 F CB 0.535 39.503 39.000 -0.054 0.000 1.322 165 F HN -0.087 nan 8.300 nan 0.000 0.535 166 G N 2.783 111.650 108.800 0.112 0.000 3.347 166 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.597 166 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.597 166 G C -0.584 174.367 174.900 0.085 0.000 0.831 166 G CA -0.556 44.588 45.100 0.073 0.000 0.778 166 G HN 0.269 nan 8.290 nan 0.000 0.459 167 I N 4.389 124.996 120.570 0.060 0.000 2.297 167 I HA 0.153 4.323 4.170 -0.000 0.000 0.291 167 I C 1.505 177.640 176.117 0.029 0.000 1.033 167 I CA -1.246 60.082 61.300 0.046 0.000 1.253 167 I CB 0.891 38.911 38.000 0.034 0.000 1.396 167 I HN 0.379 nan 8.210 nan 0.000 0.476 168 I N 5.410 125.996 120.570 0.028 0.000 2.162 168 I HA -0.075 4.095 4.170 -0.000 0.000 0.238 168 I C 0.966 177.091 176.117 0.012 0.000 1.076 168 I CA 1.629 62.940 61.300 0.019 0.000 1.353 168 I CB -0.833 37.178 38.000 0.019 0.000 1.063 168 I HN 0.628 nan 8.210 nan 0.000 0.408 169 K N -0.471 119.936 120.400 0.012 0.000 2.607 169 K HA 0.662 4.982 4.320 -0.000 0.000 0.287 169 K C -0.732 175.872 176.600 0.007 0.000 0.996 169 K CA -0.884 55.406 56.287 0.006 0.000 0.876 169 K CB 2.017 34.520 32.500 0.005 0.000 1.496 169 K HN 0.100 nan 8.250 nan 0.000 0.415 170 G N -0.230 108.572 108.800 0.003 0.000 2.608 170 G HA2 0.560 4.520 3.960 -0.000 0.000 0.291 170 G HA3 0.560 4.520 3.960 -0.000 0.000 0.291 170 G C -1.744 173.157 174.900 0.002 0.000 1.425 170 G CA -0.408 44.694 45.100 0.005 0.000 0.787 170 G HN 0.603 nan 8.290 nan 0.000 0.484 171 T N -0.524 114.034 114.554 0.006 0.000 2.906 171 T HA 0.723 5.073 4.350 -0.000 0.000 0.295 171 T C -0.952 173.753 174.700 0.009 0.000 1.075 171 T CA -0.589 61.513 62.100 0.004 0.000 1.005 171 T CB 1.617 70.487 68.868 0.004 0.000 1.136 171 T HN 0.887 nan 8.240 nan 0.000 0.498 172 M N 2.697 122.302 119.600 0.008 0.000 2.421 172 M HA 0.502 4.982 4.480 -0.000 0.000 0.287 172 M C -1.900 174.410 176.300 0.017 0.000 1.183 172 M CA -0.273 55.037 55.300 0.016 0.000 0.916 172 M CB 2.033 34.641 32.600 0.013 0.000 1.701 172 M HN 0.676 nan 8.290 nan 0.000 0.470 173 T N 2.473 117.039 114.554 0.020 0.000 2.890 173 T HA 0.349 4.699 4.350 -0.000 0.000 0.295 173 T C -0.823 173.895 174.700 0.030 0.000 0.993 173 T CA -0.290 61.822 62.100 0.020 0.000 0.979 173 T CB 1.341 70.213 68.868 0.007 0.000 0.967 173 T HN 0.681 nan 8.240 nan 0.000 0.441 174 T N 2.930 117.519 114.554 0.059 0.000 2.770 174 T HA 0.351 4.701 4.350 -0.000 0.000 0.297 174 T C 0.065 174.821 174.700 0.092 0.000 0.997 174 T CA -0.356 61.804 62.100 0.101 0.000 0.949 174 T CB 0.139 69.126 68.868 0.198 0.000 0.941 174 T HN 0.478 nan 8.240 nan 0.000 0.457 175 T N 6.732 121.307 114.554 0.036 0.000 2.743 175 T HA 0.179 4.529 4.350 -0.000 0.000 0.290 175 T C -0.296 174.425 174.700 0.035 0.000 0.908 175 T CA -0.168 61.945 62.100 0.022 0.000 1.092 175 T CB -0.347 68.501 68.868 -0.033 0.000 0.882 175 T HN 0.572 nan 8.240 nan 0.000 0.531 176 H N 1.797 120.850 119.070 -0.029 0.000 2.573 176 H HA 0.445 5.001 4.556 -0.000 0.000 0.351 176 H C -0.006 175.284 175.328 -0.063 0.000 1.163 176 H CA -0.556 55.460 56.048 -0.055 0.000 1.205 176 H CB 1.668 31.422 29.762 -0.014 0.000 1.605 176 H HN 0.463 nan 8.280 nan 0.000 0.525 177 S N 2.437 118.117 115.700 -0.034 0.000 2.593 177 S HA 0.088 4.558 4.470 -0.000 0.000 0.269 177 S C -0.413 174.266 174.600 0.132 0.000 1.334 177 S CA -0.518 57.639 58.200 -0.073 0.000 1.015 177 S CB 0.106 63.168 63.200 -0.230 0.000 0.912 177 S HN 0.459 nan 8.310 nan 0.000 0.541 178 Y N 0.242 120.609 120.300 0.112 0.000 2.335 178 Y HA 0.565 5.115 4.550 -0.000 0.000 0.348 178 Y C 0.709 176.664 175.900 0.090 0.000 1.280 178 Y CA -0.925 57.227 58.100 0.086 0.000 1.504 178 Y CB -0.559 37.930 38.460 0.049 0.000 1.366 178 Y HN 0.655 nan 8.280 nan 0.000 0.621 179 T N -3.682 111.073 114.554 0.334 0.000 2.816 179 T HA 0.472 4.822 4.350 -0.000 0.000 0.299 179 T C 0.945 175.731 174.700 0.143 0.000 1.230 179 T CA -0.568 61.662 62.100 0.217 0.000 1.007 179 T CB 1.140 70.081 68.868 0.122 0.000 1.289 179 T HN 0.953 nan 8.240 nan 0.000 0.508 180 G N 0.135 108.997 108.800 0.104 0.000 2.562 180 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.223 180 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.223 180 G C 0.938 175.872 174.900 0.056 0.000 1.102 180 G CA 1.409 46.549 45.100 0.066 0.000 0.742 180 G HN 0.917 nan 8.290 nan 0.000 0.587 181 D N -0.552 119.890 120.400 0.071 0.000 2.378 181 D HA 0.061 4.701 4.640 -0.000 0.000 0.227 181 D C 1.421 177.840 176.300 0.199 0.000 1.012 181 D CA 0.196 54.263 54.000 0.111 0.000 0.905 181 D CB 0.096 40.964 40.800 0.113 0.000 0.895 181 D HN 0.405 nan 8.370 nan 0.000 0.532 182 Q N -0.204 119.662 119.800 0.109 0.000 2.180 182 Q HA 0.433 4.773 4.340 -0.000 0.000 0.241 182 Q C -0.268 175.763 176.000 0.052 0.000 0.970 182 Q CA -0.909 54.938 55.803 0.073 0.000 0.919 182 Q CB 1.234 29.985 28.738 0.022 0.000 1.222 182 Q HN -0.032 nan 8.270 nan 0.000 0.482 183 R N 1.240 121.758 120.500 0.030 0.000 2.474 183 R HA 0.163 4.503 4.340 -0.000 0.000 0.295 183 R C 0.611 176.874 176.300 -0.061 0.000 0.980 183 R CA -0.493 55.611 56.100 0.008 0.000 0.934 183 R CB 0.818 31.142 30.300 0.040 0.000 1.101 183 R HN 0.573 nan 8.270 nan 0.000 0.469 184 L N 2.125 123.305 121.223 -0.072 0.000 2.083 184 L HA 0.054 4.394 4.340 -0.000 0.000 0.209 184 L C 0.215 177.042 176.870 -0.072 0.000 1.083 184 L CA 1.946 56.723 54.840 -0.105 0.000 0.752 184 L CB -0.003 42.008 42.059 -0.081 0.000 0.899 184 L HN 0.468 nan 8.230 nan 0.000 0.433 185 L N -1.194 120.005 121.223 -0.041 0.000 2.359 185 L HA 0.332 4.672 4.340 -0.000 0.000 0.256 185 L C -0.769 176.092 176.870 -0.014 0.000 1.026 185 L CA -1.306 53.519 54.840 -0.026 0.000 0.828 185 L CB 1.458 43.505 42.059 -0.019 0.000 1.406 185 L HN -0.272 nan 8.230 nan 0.000 0.413 186 D N 2.144 122.538 120.400 -0.010 0.000 2.570 186 D HA 0.363 5.003 4.640 -0.000 0.000 0.243 186 D C -0.239 176.063 176.300 0.005 0.000 1.171 186 D CA 0.805 54.803 54.000 -0.003 0.000 0.879 186 D CB 0.707 41.505 40.800 -0.004 0.000 1.143 186 D HN 0.641 nan 8.370 nan 0.000 0.511 187 A N 1.999 124.829 122.820 0.017 0.000 2.605 187 A HA 0.520 4.840 4.320 -0.000 0.000 0.294 187 A C 0.245 177.858 177.584 0.049 0.000 1.062 187 A CA -0.701 51.350 52.037 0.024 0.000 0.682 187 A CB 1.366 20.377 19.000 0.018 0.000 1.278 187 A HN 0.366 nan 8.150 nan 0.000 0.410 191 R N 1.198 121.895 120.500 0.328 0.000 2.096 191 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 191 R C 0.056 176.462 176.300 0.176 0.000 1.127 191 R CA 1.514 57.731 56.100 0.195 0.000 0.968 191 R CB -0.001 30.364 30.300 0.109 0.000 0.861 191 R HN 0.217 nan 8.270 nan 0.000 0.440 192 D N 1.008 121.540 120.400 0.220 0.000 2.380 192 D HA 0.094 4.734 4.640 -0.000 0.000 0.230 192 D C 0.961 177.181 176.300 -0.134 0.000 1.154 192 D CA -0.338 53.635 54.000 -0.044 0.000 0.859 192 D CB 1.073 41.784 40.800 -0.148 0.000 1.045 192 D HN 0.163 nan 8.370 nan 0.000 0.495 193 L N 3.409 124.598 121.223 -0.056 0.000 2.447 193 L HA -0.141 4.199 4.340 -0.000 0.000 0.225 193 L C 2.225 179.047 176.870 -0.081 0.000 1.148 193 L CA 0.647 55.456 54.840 -0.051 0.000 0.808 193 L CB -0.148 41.897 42.059 -0.023 0.000 0.928 193 L HN 0.296 nan 8.230 nan 0.000 0.448 194 R N -0.065 120.367 120.500 -0.113 0.000 2.090 194 R HA 0.035 4.375 4.340 -0.000 0.000 0.219 194 R C 2.102 178.309 176.300 -0.156 0.000 1.100 194 R CA 0.607 56.645 56.100 -0.103 0.000 0.991 194 R CB -0.236 30.013 30.300 -0.084 0.000 0.893 194 R HN 0.357 nan 8.270 nan 0.000 0.443 195 R N 0.712 121.032 120.500 -0.301 0.000 2.276 195 R HA 0.116 4.456 4.340 -0.000 0.000 0.203 195 R C 1.770 177.855 176.300 -0.357 0.000 1.017 195 R CA 0.729 56.573 56.100 -0.428 0.000 1.010 195 R CB -0.016 29.807 30.300 -0.794 0.000 0.900 195 R HN 0.104 nan 8.270 nan 0.000 0.469 196 A N 1.200 123.872 122.820 -0.246 0.000 2.206 196 A HA -0.002 4.318 4.320 -0.000 0.000 0.211 196 A C 0.469 178.035 177.584 -0.030 0.000 1.158 196 A CA 0.398 52.408 52.037 -0.046 0.000 0.761 196 A CB 0.070 19.074 19.000 0.007 0.000 0.801 196 A HN -0.005 nan 8.150 nan 0.000 0.473 197 R N 0.141 120.608 120.500 -0.054 0.000 2.297 197 R HA 0.478 4.818 4.340 -0.000 0.000 0.308 197 R C 0.199 176.480 176.300 -0.031 0.000 1.029 197 R CA -0.078 56.002 56.100 -0.033 0.000 0.929 197 R CB 0.007 30.288 30.300 -0.030 0.000 1.046 197 R HN 0.212 nan 8.270 nan 0.000 0.461 198 A N 2.656 125.460 122.820 -0.027 0.000 2.520 198 A HA 0.012 4.332 4.320 -0.000 0.000 0.279 198 A C 1.560 179.120 177.584 -0.039 0.000 1.031 198 A CA 0.877 52.892 52.037 -0.038 0.000 0.943 198 A CB -0.396 18.589 19.000 -0.025 0.000 0.899 198 A HN 0.880 nan 8.150 nan 0.000 0.508 199 A N 3.528 126.297 122.820 -0.085 0.000 1.883 199 A HA 0.090 4.410 4.320 -0.000 0.000 0.217 199 A C 2.149 179.755 177.584 0.036 0.000 1.186 199 A CA 1.988 53.984 52.037 -0.069 0.000 0.624 199 A CB -0.618 18.224 19.000 -0.264 0.000 0.822 199 A HN 1.954 nan 8.150 nan 0.000 0.444 200 A N -1.450 121.333 122.820 -0.061 0.000 2.291 200 A HA 0.512 4.832 4.320 -0.000 0.000 0.220 200 A C 1.393 179.034 177.584 0.095 0.000 1.262 200 A CA 0.370 52.487 52.037 0.134 0.000 0.867 200 A CB -0.394 18.656 19.000 0.083 0.000 0.888 200 A HN 0.460 nan 8.150 nan 0.000 0.487 201 L N -1.869 119.389 121.223 0.059 0.000 2.902 201 L HA 0.266 4.606 4.340 -0.000 0.000 0.254 201 L C 0.135 177.030 176.870 0.042 0.000 1.115 201 L CA -0.052 54.813 54.840 0.042 0.000 0.947 201 L CB 0.153 42.223 42.059 0.018 0.000 1.369 201 L HN 0.241 nan 8.230 nan 0.000 0.538 202 N N -0.116 118.613 118.700 0.048 0.000 2.701 202 N HA 0.526 5.266 4.740 -0.000 0.000 0.290 202 N C -0.942 174.599 175.510 0.051 0.000 1.338 202 N CA -0.512 52.562 53.050 0.040 0.000 0.799 202 N CB 2.611 41.112 38.487 0.022 0.000 1.491 202 N HN -0.150 nan 8.380 nan 0.000 0.540 203 I N 1.474 122.066 120.570 0.036 0.000 2.330 203 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 203 I C -0.577 175.555 176.117 0.024 0.000 1.001 203 I CA -0.686 60.635 61.300 0.035 0.000 1.193 203 I CB 1.430 39.445 38.000 0.026 0.000 1.345 203 I HN -0.029 nan 8.210 nan 0.000 0.461 204 V N 8.956 128.886 119.914 0.027 0.000 2.334 204 V HA 0.332 4.452 4.120 -0.000 0.000 0.281 204 V C -2.289 173.806 176.094 0.000 0.000 1.016 204 V CA -1.802 60.502 62.300 0.007 0.000 0.832 204 V CB 1.479 33.301 31.823 -0.001 0.000 0.999 204 V HN 0.537 nan 8.190 nan 0.000 0.439 205 P HA 0.436 nan 4.420 nan 0.000 0.279 205 P C -0.414 176.872 177.300 -0.022 0.000 1.239 205 P CA -0.005 63.090 63.100 -0.008 0.000 0.789 205 P CB 1.053 32.748 31.700 -0.008 0.000 0.933 206 T N 0.412 114.953 114.554 -0.021 0.000 2.889 206 T HA 0.464 4.814 4.350 -0.000 0.000 0.315 206 T C -0.372 174.313 174.700 -0.024 0.000 1.291 206 T CA -0.469 61.611 62.100 -0.033 0.000 1.028 206 T CB 0.564 69.403 68.868 -0.048 0.000 1.235 206 T HN 0.363 nan 8.240 nan 0.000 0.491 207 S N 1.800 117.486 115.700 -0.023 0.000 2.617 207 S HA 0.698 5.168 4.470 -0.000 0.000 0.259 207 S C 0.065 174.654 174.600 -0.019 0.000 1.301 207 S CA -0.377 57.813 58.200 -0.016 0.000 0.984 207 S CB 1.265 64.457 63.200 -0.013 0.000 0.954 207 S HN 1.002 nan 8.310 nan 0.000 0.572 208 T N -1.093 113.453 114.554 -0.013 0.000 3.579 208 T HA 0.490 4.840 4.350 -0.000 0.000 0.360 208 T C 0.572 175.268 174.700 -0.007 0.000 1.285 208 T CA -0.134 61.959 62.100 -0.012 0.000 1.127 208 T CB 0.577 69.441 68.868 -0.006 0.000 1.244 208 T HN 0.922 nan 8.240 nan 0.000 0.476 209 G N 1.896 110.691 108.800 -0.008 0.000 2.920 209 G HA2 0.334 4.294 3.960 -0.000 0.000 0.208 209 G HA3 0.334 4.294 3.960 -0.000 0.000 0.208 209 G C 1.694 176.589 174.900 -0.007 0.000 1.159 209 G CA 0.756 45.852 45.100 -0.007 0.000 0.784 209 G HN 1.119 nan 8.290 nan 0.000 0.535 210 A N 1.426 124.244 122.820 -0.004 0.000 1.940 210 A HA -0.023 4.297 4.320 -0.000 0.000 0.221 210 A C 2.775 180.348 177.584 -0.019 0.000 1.190 210 A CA 2.546 54.580 52.037 -0.005 0.000 0.647 210 A CB -0.825 18.179 19.000 0.007 0.000 0.821 210 A HN 0.800 nan 8.150 nan 0.000 0.457 211 A N -0.159 122.650 122.820 -0.017 0.000 1.841 211 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 211 A C 2.091 179.659 177.584 -0.027 0.000 1.199 211 A CA 2.011 54.033 52.037 -0.025 0.000 0.621 211 A CB -0.632 18.358 19.000 -0.017 0.000 0.835 211 A HN 0.578 nan 8.150 nan 0.000 0.445 212 K N -0.170 120.219 120.400 -0.019 0.000 2.103 212 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 212 K C 2.143 178.731 176.600 -0.020 0.000 1.048 212 K CA 1.134 57.410 56.287 -0.018 0.000 0.930 212 K CB -0.394 32.098 32.500 -0.013 0.000 0.716 212 K HN 0.455 nan 8.250 nan 0.000 0.444 213 A N 1.245 124.054 122.820 -0.019 0.000 2.076 213 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 213 A C 2.303 179.873 177.584 -0.024 0.000 1.160 213 A CA 1.253 53.279 52.037 -0.018 0.000 0.653 213 A CB -0.615 18.379 19.000 -0.010 0.000 0.801 213 A HN 0.093 nan 8.150 nan 0.000 0.455 214 V N -0.324 119.570 119.914 -0.033 0.000 2.490 214 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 214 V C 2.854 178.929 176.094 -0.032 0.000 1.061 214 V CA 1.590 63.864 62.300 -0.042 0.000 1.064 214 V CB -1.235 30.547 31.823 -0.068 0.000 0.670 214 V HN 0.589 nan 8.190 nan 0.000 0.461 215 A N -0.245 122.559 122.820 -0.027 0.000 2.178 215 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 215 A C 2.131 179.704 177.584 -0.019 0.000 1.157 215 A CA 1.291 53.315 52.037 -0.021 0.000 0.689 215 A CB -0.427 18.562 19.000 -0.018 0.000 0.787 215 A HN 0.567 nan 8.150 nan 0.000 0.465 216 L N -0.744 120.465 121.223 -0.023 0.000 2.202 216 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 216 L C 2.283 179.140 176.870 -0.022 0.000 1.083 216 L CA 1.139 55.961 54.840 -0.030 0.000 0.790 216 L CB -0.309 41.722 42.059 -0.047 0.000 0.942 216 L HN 0.376 nan 8.230 nan 0.000 0.452 217 V N -3.729 116.179 119.914 -0.010 0.000 3.590 217 V HA 0.178 4.298 4.120 -0.000 0.000 0.265 217 V C 0.895 177.001 176.094 0.019 0.000 1.239 217 V CA 0.164 62.474 62.300 0.018 0.000 1.117 217 V CB 0.160 32.001 31.823 0.030 0.000 0.818 217 V HN 0.208 nan 8.190 nan 0.000 0.451 218 L N 0.962 122.186 121.223 0.002 0.000 2.481 218 L HA 0.418 4.758 4.340 -0.000 0.000 0.255 218 L C -1.926 174.941 176.870 -0.004 0.000 1.192 218 L CA -1.381 53.459 54.840 -0.000 0.000 0.924 218 L CB 1.931 43.983 42.059 -0.013 0.000 1.179 218 L HN 0.024 nan 8.230 nan 0.000 0.491 219 P HA -0.226 nan 4.420 nan 0.000 0.218 219 P C 1.259 178.557 177.300 -0.003 0.000 1.152 219 P CA 1.389 64.488 63.100 -0.001 0.000 0.857 219 P CB 0.266 31.968 31.700 0.003 0.000 0.787 220 N N -1.086 117.614 118.700 -0.001 0.000 2.205 220 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 220 N C 1.046 176.554 175.510 -0.004 0.000 1.015 220 N CA 0.894 53.943 53.050 -0.001 0.000 0.862 220 N CB -0.542 37.946 38.487 0.002 0.000 0.986 220 N HN -0.049 nan 8.380 nan 0.000 0.429 221 L N 0.788 122.006 121.223 -0.009 0.000 2.627 221 L HA 0.152 4.492 4.340 -0.000 0.000 0.232 221 L C 0.530 177.392 176.870 -0.013 0.000 1.150 221 L CA 0.302 55.135 54.840 -0.013 0.000 0.917 221 L CB -1.530 40.514 42.059 -0.025 0.000 1.104 221 L HN 0.203 nan 8.230 nan 0.000 0.445 222 K N 0.893 121.287 120.400 -0.010 0.000 2.453 222 K HA 0.143 4.463 4.320 -0.000 0.000 0.280 222 K C 1.292 177.887 176.600 -0.009 0.000 1.045 222 K CA 0.916 57.197 56.287 -0.010 0.000 1.059 222 K CB 0.241 32.737 32.500 -0.008 0.000 0.901 222 K HN 0.387 nan 8.250 nan 0.000 0.475 223 G N 3.780 112.574 108.800 -0.010 0.000 2.189 223 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.267 223 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.267 223 G C 0.716 175.612 174.900 -0.007 0.000 0.975 223 G CA 0.912 46.008 45.100 -0.008 0.000 0.644 223 G HN 0.757 nan 8.290 nan 0.000 0.537 224 K N -0.793 119.602 120.400 -0.008 0.000 2.262 224 K HA 0.374 4.694 4.320 -0.000 0.000 0.200 224 K C 1.217 177.812 176.600 -0.009 0.000 1.049 224 K CA 0.391 56.674 56.287 -0.006 0.000 0.979 224 K CB 0.241 32.738 32.500 -0.005 0.000 0.773 224 K HN 0.412 nan 8.250 nan 0.000 0.474 225 L N 0.340 121.555 121.223 -0.014 0.000 2.304 225 L HA 0.393 4.733 4.340 -0.000 0.000 0.268 225 L C -0.510 176.352 176.870 -0.014 0.000 1.010 225 L CA -1.137 53.693 54.840 -0.017 0.000 0.813 225 L CB 1.384 43.425 42.059 -0.030 0.000 1.315 225 L HN -0.002 nan 8.230 nan 0.000 0.445 226 N N -0.800 117.893 118.700 -0.012 0.000 3.265 226 N HA 0.693 5.433 4.740 -0.000 0.000 0.235 226 N C -1.255 174.252 175.510 -0.005 0.000 1.343 226 N CA 0.072 53.117 53.050 -0.008 0.000 0.904 226 N CB 2.105 40.589 38.487 -0.006 0.000 1.492 226 N HN 0.839 nan 8.380 nan 0.000 0.504 227 G N 0.038 108.836 108.800 -0.003 0.000 2.488 227 G HA2 0.624 4.584 3.960 -0.000 0.000 0.301 227 G HA3 0.624 4.584 3.960 -0.000 0.000 0.301 227 G C -1.411 173.490 174.900 0.002 0.000 1.339 227 G CA -0.229 44.872 45.100 0.002 0.000 0.803 227 G HN 0.897 nan 8.290 nan 0.000 0.482 228 I N -3.532 117.043 120.570 0.007 0.000 3.467 228 I HA 0.975 5.145 4.170 -0.000 0.000 0.314 228 I C -0.524 175.602 176.117 0.015 0.000 1.177 228 I CA -1.595 59.709 61.300 0.005 0.000 0.943 228 I CB 1.956 39.957 38.000 0.002 0.000 1.338 228 I HN 1.206 nan 8.210 nan 0.000 0.482 229 A N 1.944 124.771 122.820 0.011 0.000 2.515 229 A HA 0.844 5.164 4.320 -0.000 0.000 0.298 229 A C -1.468 176.128 177.584 0.019 0.000 1.059 229 A CA -0.594 51.458 52.037 0.024 0.000 0.698 229 A CB 1.842 20.850 19.000 0.013 0.000 1.289 229 A HN 0.687 nan 8.150 nan 0.000 0.404 230 L N 2.755 123.999 121.223 0.036 0.000 2.342 230 L HA 0.454 4.794 4.340 -0.000 0.000 0.276 230 L C -0.283 176.619 176.870 0.054 0.000 0.997 230 L CA -0.923 53.936 54.840 0.031 0.000 0.838 230 L CB 1.501 43.574 42.059 0.024 0.000 1.224 230 L HN 0.643 nan 8.230 nan 0.000 0.416 231 R N 2.881 123.412 120.500 0.051 0.000 2.298 231 R HA 0.455 4.795 4.340 -0.000 0.000 0.310 231 R C -0.426 175.925 176.300 0.086 0.000 1.068 231 R CA -0.297 55.853 56.100 0.083 0.000 0.957 231 R CB 1.355 31.700 30.300 0.075 0.000 1.003 231 R HN 0.462 nan 8.270 nan 0.000 0.454 232 V N 0.609 120.574 119.914 0.084 0.000 2.864 232 V HA 0.501 4.621 4.120 -0.000 0.000 0.314 232 V C -2.306 173.823 176.094 0.058 0.000 1.073 232 V CA -2.769 59.571 62.300 0.067 0.000 0.956 232 V CB 2.323 34.166 31.823 0.034 0.000 1.023 232 V HN 0.435 nan 8.190 nan 0.000 0.435 233 P HA 0.060 nan 4.420 nan 0.000 0.261 233 P C -0.004 177.256 177.300 -0.067 0.000 1.463 233 P CA 1.017 64.198 63.100 0.135 0.000 0.834 233 P CB -0.981 30.803 31.700 0.141 0.000 1.715 234 T N -4.251 110.105 114.554 -0.329 0.000 2.861 234 T HA 0.406 4.756 4.350 -0.000 0.000 0.287 234 T C -2.154 172.082 174.700 -0.773 0.000 1.003 234 T CA -2.482 59.401 62.100 -0.363 0.000 0.977 234 T CB 2.540 71.299 68.868 -0.183 0.000 0.996 234 T HN -0.185 nan 8.240 nan 0.000 0.448 235 P HA 0.049 nan 4.420 nan 0.000 0.222 235 P C 0.091 177.247 177.300 -0.239 0.000 1.153 235 P CA 0.732 63.548 63.100 -0.473 0.000 0.798 235 P CB 0.143 31.781 31.700 -0.103 0.000 0.796 236 N N -1.789 116.795 118.700 -0.193 0.000 2.823 236 N HA 0.366 5.106 4.740 -0.000 0.000 0.251 236 N C -1.868 173.560 175.510 -0.137 0.000 1.392 236 N CA -0.448 52.526 53.050 -0.127 0.000 0.864 236 N CB 1.354 39.810 38.487 -0.052 0.000 1.481 236 N HN -0.276 nan 8.380 nan 0.000 0.508 237 V N -0.012 119.801 119.914 -0.168 0.000 3.368 237 V HA -0.062 4.058 4.120 -0.000 0.000 0.484 237 V C -0.811 175.099 176.094 -0.308 0.000 0.682 237 V CA 0.146 62.346 62.300 -0.167 0.000 2.029 237 V CB -1.410 30.412 31.823 -0.001 0.000 2.476 237 V HN 0.798 nan 8.190 nan 0.000 0.502 238 S N 2.011 117.379 115.700 -0.554 0.000 2.661 238 S HA 0.902 5.372 4.470 -0.000 0.000 0.285 238 S C -0.668 173.686 174.600 -0.409 0.000 1.138 238 S CA -0.262 57.555 58.200 -0.639 0.000 0.855 238 S CB 2.555 65.048 63.200 -1.178 0.000 1.136 238 S HN 1.594 nan 8.310 nan 0.000 0.484 239 V N 2.002 121.785 119.914 -0.218 0.000 2.709 239 V HA 0.790 4.910 4.120 -0.000 0.000 0.308 239 V C -1.170 174.912 176.094 -0.020 0.000 1.062 239 V CA -0.685 61.478 62.300 -0.228 0.000 0.901 239 V CB 1.786 33.158 31.823 -0.751 0.000 1.003 239 V HN 0.832 nan 8.190 nan 0.000 0.425 240 V N 2.877 122.795 119.914 0.008 0.000 2.435 240 V HA 0.684 4.804 4.120 -0.000 0.000 0.290 240 V C -0.489 175.572 176.094 -0.055 0.000 1.030 240 V CA -0.416 61.907 62.300 0.038 0.000 0.881 240 V CB 1.639 33.516 31.823 0.091 0.000 0.983 240 V HN 0.878 nan 8.190 nan 0.000 0.445 241 D N 4.373 124.758 120.400 -0.025 0.000 2.392 241 D HA 0.446 5.086 4.640 -0.000 0.000 0.228 241 D C -1.090 175.225 176.300 0.026 0.000 1.074 241 D CA -0.221 53.757 54.000 -0.036 0.000 0.838 241 D CB 1.753 42.526 40.800 -0.045 0.000 1.067 241 D HN 0.668 nan 8.370 nan 0.000 0.511 242 L N 4.338 125.601 121.223 0.066 0.000 2.329 242 L HA 0.519 4.859 4.340 -0.000 0.000 0.279 242 L C -1.413 175.503 176.870 0.077 0.000 1.014 242 L CA -0.618 54.288 54.840 0.110 0.000 0.814 242 L CB 1.950 44.166 42.059 0.262 0.000 1.257 242 L HN 0.129 nan 8.230 nan 0.000 0.424 243 V N 6.021 125.965 119.914 0.051 0.000 2.398 243 V HA 0.520 4.640 4.120 -0.000 0.000 0.282 243 V C -0.560 175.551 176.094 0.028 0.000 1.014 243 V CA -0.536 61.783 62.300 0.032 0.000 0.838 243 V CB 1.578 33.410 31.823 0.016 0.000 1.018 243 V HN 0.644 nan 8.190 nan 0.000 0.432 244 V N 1.837 121.769 119.914 0.031 0.000 2.769 244 V HA 0.659 4.779 4.120 -0.000 0.000 0.312 244 V C -0.424 175.677 176.094 0.011 0.000 1.061 244 V CA -0.769 61.544 62.300 0.022 0.000 0.931 244 V CB 1.946 33.788 31.823 0.032 0.000 1.010 244 V HN 0.809 nan 8.190 nan 0.000 0.433 245 Q N 2.425 122.232 119.800 0.012 0.000 2.331 245 Q HA 0.581 4.921 4.340 -0.000 0.000 0.257 245 Q C -0.510 175.503 176.000 0.021 0.000 0.957 245 Q CA -0.539 55.270 55.803 0.011 0.000 0.923 245 Q CB 1.755 30.500 28.738 0.012 0.000 1.212 245 Q HN 0.979 nan 8.270 nan 0.000 0.443 246 V N 1.341 121.268 119.914 0.021 0.000 3.134 246 V HA 0.387 4.507 4.120 -0.000 0.000 0.313 246 V C 0.928 177.059 176.094 0.062 0.000 1.069 246 V CA 0.111 62.445 62.300 0.056 0.000 1.048 246 V CB 1.360 33.231 31.823 0.081 0.000 1.119 246 V HN 0.874 nan 8.190 nan 0.000 0.461 247 S N -0.913 114.836 115.700 0.081 0.000 2.503 247 S HA 0.140 4.610 4.470 -0.000 0.000 0.215 247 S C 0.745 175.393 174.600 0.079 0.000 1.003 247 S CA 0.243 58.481 58.200 0.064 0.000 0.910 247 S CB -0.210 63.019 63.200 0.048 0.000 0.790 247 S HN 0.852 nan 8.310 nan 0.000 0.514 248 K N 2.538 123.015 120.400 0.130 0.000 2.347 248 K HA 0.301 4.621 4.320 -0.000 0.000 0.262 248 K C -0.822 175.893 176.600 0.192 0.000 1.052 248 K CA -0.542 55.837 56.287 0.152 0.000 0.946 248 K CB 0.499 33.094 32.500 0.158 0.000 1.220 248 K HN 0.034 nan 8.250 nan 0.000 0.450 249 K N 1.907 122.383 120.400 0.127 0.000 2.606 249 K HA -0.105 4.215 4.320 -0.000 0.000 0.279 249 K C 0.175 176.881 176.600 0.177 0.000 0.961 249 K CA 1.023 57.380 56.287 0.117 0.000 1.002 249 K CB 0.465 33.023 32.500 0.096 0.000 0.871 249 K HN 0.757 nan 8.250 nan 0.000 0.508 250 T N 0.681 115.321 114.554 0.144 0.000 2.654 250 T HA 0.533 4.883 4.350 -0.000 0.000 0.303 250 T C -1.958 172.867 174.700 0.207 0.000 1.656 250 T CA -0.889 61.323 62.100 0.187 0.000 0.971 250 T CB 0.426 69.268 68.868 -0.042 0.000 1.811 250 T HN 0.430 nan 8.240 nan 0.000 0.483 251 F N -0.153 119.760 119.950 -0.061 0.000 2.664 251 F HA 0.936 5.463 4.527 -0.000 0.000 0.329 251 F C 1.183 176.927 175.800 -0.095 0.000 1.090 251 F CA -0.701 57.262 58.000 -0.063 0.000 0.978 251 F CB 0.237 39.222 39.000 -0.025 0.000 1.378 251 F HN 0.686 nan 8.300 nan 0.000 0.495 252 A N 0.053 122.879 122.820 0.010 0.000 1.841 252 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 252 A C 1.990 179.456 177.584 -0.196 0.000 1.199 252 A CA 2.022 54.004 52.037 -0.092 0.000 0.621 252 A CB -1.316 17.694 19.000 0.016 0.000 0.835 252 A HN 0.965 nan 8.150 nan 0.000 0.445 253 E N -0.563 119.600 120.200 -0.062 0.000 2.333 253 E HA -0.251 4.099 4.350 -0.000 0.000 0.200 253 E C 1.890 178.288 176.600 -0.337 0.000 1.010 253 E CA 1.339 57.696 56.400 -0.072 0.000 0.841 253 E CB -0.059 29.763 29.700 0.203 0.000 0.757 253 E HN 0.800 nan 8.360 nan 0.000 0.508 254 E N -0.631 119.023 120.200 -0.909 0.000 2.075 254 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 254 E C 2.047 178.408 176.600 -0.398 0.000 0.969 254 E CA 0.824 56.773 56.400 -0.751 0.000 0.815 254 E CB 0.239 29.242 29.700 -1.162 0.000 0.776 254 E HN 0.131 nan 8.360 nan 0.000 0.457 255 V N 2.112 121.717 119.914 -0.515 0.000 2.231 255 V HA -0.374 3.746 4.120 -0.000 0.000 0.250 255 V C 2.037 177.831 176.094 -0.501 0.000 1.058 255 V CA 2.432 64.383 62.300 -0.581 0.000 1.022 255 V CB -0.938 30.544 31.823 -0.567 0.000 0.640 255 V HN 0.364 nan 8.190 nan 0.000 0.445 256 N N 0.087 118.648 118.700 -0.231 0.000 2.104 256 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 256 N C 1.922 177.430 175.510 -0.004 0.000 1.024 256 N CA 1.229 54.280 53.050 0.002 0.000 0.853 256 N CB -0.294 38.211 38.487 0.030 0.000 1.008 256 N HN 0.520 nan 8.380 nan 0.000 0.424 257 A N 1.240 124.018 122.820 -0.069 0.000 1.933 257 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 257 A C 2.333 179.904 177.584 -0.022 0.000 1.175 257 A CA 1.678 53.698 52.037 -0.028 0.000 0.628 257 A CB -0.732 18.243 19.000 -0.041 0.000 0.814 257 A HN 0.373 nan 8.150 nan 0.000 0.444 258 A N -0.604 122.164 122.820 -0.087 0.000 1.851 258 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 258 A C 1.890 179.480 177.584 0.010 0.000 1.195 258 A CA 1.689 53.682 52.037 -0.074 0.000 0.622 258 A CB -0.878 18.062 19.000 -0.100 0.000 0.831 258 A HN 0.436 nan 8.150 nan 0.000 0.444 259 F N 0.136 120.114 119.950 0.047 0.000 2.120 259 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 259 F C 2.508 178.315 175.800 0.011 0.000 1.095 259 F CA 1.580 59.598 58.000 0.030 0.000 1.249 259 F CB -0.743 38.251 39.000 -0.010 0.000 0.995 259 F HN 0.163 nan 8.300 nan 0.000 0.480 260 R N 0.041 120.654 120.500 0.189 0.000 2.152 260 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 260 R C 1.744 178.091 176.300 0.079 0.000 1.117 260 R CA 1.327 57.487 56.100 0.099 0.000 0.981 260 R CB -0.469 29.870 30.300 0.065 0.000 0.870 260 R HN 0.330 nan 8.270 nan 0.000 0.451 261 D N -0.158 120.290 120.400 0.079 0.000 2.103 261 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 261 D C 1.805 178.150 176.300 0.074 0.000 0.978 261 D CA 1.161 55.196 54.000 0.059 0.000 0.829 261 D CB -0.070 40.753 40.800 0.039 0.000 0.981 261 D HN 0.014 nan 8.370 nan 0.000 0.464 262 S N 0.600 116.364 115.700 0.107 0.000 2.399 262 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 262 S C 2.057 176.718 174.600 0.102 0.000 1.022 262 S CA 0.935 59.203 58.200 0.114 0.000 0.983 262 S CB -0.072 63.229 63.200 0.168 0.000 0.803 262 S HN 0.330 nan 8.310 nan 0.000 0.480 263 A N 1.544 124.419 122.820 0.093 0.000 1.908 263 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 263 A C 1.858 179.489 177.584 0.079 0.000 1.181 263 A CA 1.519 53.598 52.037 0.069 0.000 0.627 263 A CB -0.409 18.606 19.000 0.025 0.000 0.818 263 A HN 0.590 nan 8.150 nan 0.000 0.445 264 E N -1.132 119.108 120.200 0.066 0.000 2.474 264 E HA 0.017 4.367 4.350 -0.000 0.000 0.194 264 E C 0.947 177.581 176.600 0.058 0.000 1.041 264 E CA 0.201 56.638 56.400 0.062 0.000 0.874 264 E CB 0.303 30.032 29.700 0.049 0.000 0.914 264 E HN 0.370 nan 8.360 nan 0.000 0.498 265 K N 0.720 121.156 120.400 0.061 0.000 4.675 265 K HA 0.042 4.362 4.320 -0.000 0.000 0.244 265 K C 1.595 178.229 176.600 0.056 0.000 1.075 265 K CA 0.106 56.425 56.287 0.052 0.000 1.964 265 K CB -0.834 31.693 32.500 0.044 0.000 2.954 265 K HN -0.050 nan 8.250 nan 0.000 0.670 266 E N 1.961 122.194 120.200 0.055 0.000 2.401 266 E HA -0.123 4.227 4.350 -0.000 0.000 0.199 266 E C 0.831 177.471 176.600 0.067 0.000 1.023 266 E CA 1.063 57.495 56.400 0.054 0.000 0.859 266 E CB -0.043 29.686 29.700 0.048 0.000 0.780 266 E HN 0.328 nan 8.360 nan 0.000 0.523 267 L N 1.158 122.432 121.223 0.085 0.000 3.202 267 L HA 0.259 4.599 4.340 -0.000 0.000 0.278 267 L C 0.452 177.400 176.870 0.129 0.000 1.268 267 L CA -0.525 54.377 54.840 0.104 0.000 1.034 267 L CB 0.441 42.570 42.059 0.117 0.000 1.407 267 L HN -0.073 nan 8.230 nan 0.000 0.581 268 K N 0.638 121.108 120.400 0.116 0.000 2.412 268 K HA 0.292 4.612 4.320 -0.000 0.000 0.281 268 K C 1.214 177.914 176.600 0.167 0.000 1.027 268 K CA 1.009 57.384 56.287 0.147 0.000 0.989 268 K CB 0.637 33.200 32.500 0.105 0.000 0.935 268 K HN 0.210 nan 8.250 nan 0.000 0.475 269 G N 3.329 112.303 108.800 0.290 0.000 2.184 269 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.264 269 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.264 269 G C 0.326 175.306 174.900 0.133 0.000 0.975 269 G CA 0.493 45.675 45.100 0.137 0.000 0.642 269 G HN 0.600 nan 8.290 nan 0.000 0.536 270 I N -1.186 119.579 120.570 0.325 0.000 4.228 270 I HA 0.456 4.626 4.170 -0.000 0.000 0.298 270 I C 0.691 177.027 176.117 0.365 0.000 1.206 270 I CA 0.044 61.509 61.300 0.275 0.000 1.322 270 I CB 0.233 38.320 38.000 0.145 0.000 1.411 270 I HN 0.201 nan 8.210 nan 0.000 0.454 271 L N 1.145 122.530 121.223 0.270 0.000 2.331 271 L HA 0.556 4.896 4.340 -0.000 0.000 0.275 271 L C -1.565 175.242 176.870 -0.104 0.000 1.022 271 L CA -0.017 54.881 54.840 0.096 0.000 0.812 271 L CB 1.310 43.416 42.059 0.078 0.000 1.257 271 L HN 0.159 nan 8.230 nan 0.000 0.435 272 D N 2.178 122.395 120.400 -0.306 0.000 2.753 272 D HA 0.475 5.115 4.640 -0.000 0.000 0.224 272 D C -1.633 174.485 176.300 -0.302 0.000 1.213 272 D CA -0.166 53.513 54.000 -0.535 0.000 0.833 272 D CB 2.376 42.385 40.800 -1.319 0.000 1.607 272 D HN 0.219 nan 8.370 nan 0.000 0.463 273 V N 2.420 122.211 119.914 -0.205 0.000 2.384 273 V HA 0.395 4.515 4.120 -0.000 0.000 0.287 273 V C -0.143 175.916 176.094 -0.059 0.000 1.020 273 V CA -0.868 61.370 62.300 -0.103 0.000 0.850 273 V CB 1.353 33.162 31.823 -0.023 0.000 0.987 273 V HN 0.783 nan 8.190 nan 0.000 0.436 274 C N 4.549 123.847 119.300 -0.004 0.000 2.303 274 C HA 0.502 4.962 4.460 -0.000 0.000 0.326 274 C C 1.045 176.073 174.990 0.063 0.000 1.285 274 C CA -0.398 58.654 59.018 0.057 0.000 1.675 274 C CB 0.322 28.170 27.740 0.179 0.000 2.289 274 C HN 0.949 nan 8.230 nan 0.000 0.512 275 D N 2.272 122.697 120.400 0.041 0.000 2.389 275 D HA 0.077 4.717 4.640 -0.000 0.000 0.206 275 D C 0.360 176.682 176.300 0.035 0.000 1.055 275 D CA 0.465 54.488 54.000 0.038 0.000 0.856 275 D CB 0.449 41.265 40.800 0.026 0.000 0.957 275 D HN 0.723 nan 8.370 nan 0.000 0.509 276 E N 2.108 122.323 120.200 0.025 0.000 2.313 276 E HA 0.183 4.533 4.350 -0.000 0.000 0.272 276 E C -2.182 174.430 176.600 0.019 0.000 1.038 276 E CA -1.761 54.642 56.400 0.004 0.000 0.863 276 E CB 1.172 30.852 29.700 -0.032 0.000 1.060 276 E HN -0.060 nan 8.360 nan 0.000 0.402 277 P HA 0.069 nan 4.420 nan 0.000 0.249 277 P C -0.721 176.574 177.300 -0.010 0.000 1.737 277 P CA 0.339 63.458 63.100 0.032 0.000 1.128 277 P CB -0.074 31.642 31.700 0.026 0.000 1.942 278 L N 2.426 123.629 121.223 -0.034 0.000 2.440 278 L HA 0.668 5.008 4.340 -0.000 0.000 0.262 278 L C 0.937 177.710 176.870 -0.163 0.000 1.072 278 L CA -1.283 53.444 54.840 -0.188 0.000 0.798 278 L CB 1.120 42.907 42.059 -0.454 0.000 1.307 278 L HN 0.061 nan 8.230 nan 0.000 0.475 279 V N -3.556 116.166 119.914 -0.320 0.000 3.102 279 V HA 0.376 4.496 4.120 -0.000 0.000 0.312 279 V C 0.864 176.668 176.094 -0.482 0.000 1.135 279 V CA -0.074 62.071 62.300 -0.258 0.000 1.022 279 V CB 1.371 33.136 31.823 -0.097 0.000 1.056 279 V HN 0.914 nan 8.190 nan 0.000 0.436 280 S N 1.232 116.737 115.700 -0.324 0.000 2.390 280 S HA -0.278 4.192 4.470 -0.000 0.000 0.234 280 S C 1.771 176.289 174.600 -0.136 0.000 1.063 280 S CA 2.266 60.385 58.200 -0.136 0.000 1.108 280 S CB -1.032 62.274 63.200 0.177 0.000 0.975 280 S HN 1.461 nan 8.310 nan 0.000 0.442 281 V N 2.787 122.611 119.914 -0.150 0.000 2.688 281 V HA -0.165 3.955 4.120 -0.000 0.000 0.256 281 V C 1.679 177.622 176.094 -0.252 0.000 1.084 281 V CA 2.424 64.630 62.300 -0.157 0.000 1.103 281 V CB -0.906 30.839 31.823 -0.130 0.000 0.688 281 V HN 0.510 nan 8.190 nan 0.000 0.480 282 D N -0.546 119.592 120.400 -0.437 0.000 2.312 282 D HA -0.064 4.576 4.640 -0.000 0.000 0.211 282 D C 1.281 177.130 176.300 -0.752 0.000 0.964 282 D CA 0.972 54.595 54.000 -0.629 0.000 0.877 282 D CB -0.052 40.237 40.800 -0.852 0.000 0.924 282 D HN 0.581 nan 8.370 nan 0.000 0.515 283 F N 0.766 120.560 119.950 -0.259 0.000 2.660 283 F HA 0.197 4.724 4.527 -0.000 0.000 0.302 283 F C 0.982 176.734 175.800 -0.081 0.000 1.103 283 F CA -0.394 57.511 58.000 -0.158 0.000 1.340 283 F CB 0.050 38.949 39.000 -0.168 0.000 1.048 283 F HN -0.441 nan 8.300 nan 0.000 0.551 284 R N -0.642 119.838 120.500 -0.033 0.000 2.449 284 R HA 0.120 4.460 4.340 -0.000 0.000 0.296 284 R C 0.606 176.824 176.300 -0.136 0.000 1.047 284 R CA 0.296 56.356 56.100 -0.066 0.000 1.018 284 R CB 0.280 30.507 30.300 -0.123 0.000 0.962 284 R HN 0.339 nan 8.270 nan 0.000 0.428 285 C N 1.622 120.807 119.300 -0.190 0.000 4.475 285 C HA -0.173 4.287 4.460 -0.000 0.000 0.280 285 C C 0.971 175.924 174.990 -0.062 0.000 1.338 285 C CA 0.926 59.627 59.018 -0.528 0.000 1.893 285 C CB -2.372 24.918 27.740 -0.751 0.000 1.299 285 C HN 0.898 nan 8.230 nan 0.000 0.767 286 S N 0.391 116.207 115.700 0.194 0.000 2.510 286 S HA 0.268 4.738 4.470 -0.000 0.000 0.279 286 S C 0.943 175.747 174.600 0.341 0.000 1.284 286 S CA 0.060 58.442 58.200 0.302 0.000 1.059 286 S CB 0.507 63.956 63.200 0.414 0.000 0.901 286 S HN 0.364 nan 8.310 nan 0.000 0.491 287 D N 3.602 124.089 120.400 0.145 0.000 2.363 287 D HA 0.086 4.726 4.640 -0.000 0.000 0.220 287 D C -0.261 175.929 176.300 -0.184 0.000 0.994 287 D CA 0.578 54.551 54.000 -0.045 0.000 0.890 287 D CB -0.106 40.556 40.800 -0.231 0.000 0.906 287 D HN 0.546 nan 8.370 nan 0.000 0.530 288 F N 0.815 120.857 119.950 0.152 0.000 2.420 288 F HA 0.100 4.627 4.527 -0.000 0.000 0.352 288 F C 1.919 177.797 175.800 0.129 0.000 1.108 288 F CA -0.673 57.396 58.000 0.115 0.000 1.162 288 F CB 1.257 40.319 39.000 0.103 0.000 1.118 288 F HN -0.218 nan 8.300 nan 0.000 0.510 289 S N 0.128 115.983 115.700 0.258 0.000 2.474 289 S HA -0.053 4.417 4.470 -0.000 0.000 0.235 289 S C 0.696 175.396 174.600 0.167 0.000 0.997 289 S CA 0.799 59.117 58.200 0.196 0.000 0.949 289 S CB -0.497 62.775 63.200 0.120 0.000 0.766 289 S HN 0.764 nan 8.310 nan 0.000 0.517 290 T N -0.741 113.917 114.554 0.172 0.000 3.105 290 T HA 0.537 4.887 4.350 -0.000 0.000 0.321 290 T C -1.347 173.350 174.700 -0.006 0.000 1.135 290 T CA -0.529 61.611 62.100 0.065 0.000 1.053 290 T CB 2.033 70.940 68.868 0.065 0.000 1.133 290 T HN -0.040 nan 8.240 nan 0.000 0.463 291 T N 5.185 119.681 114.554 -0.096 0.000 2.881 291 T HA 0.494 4.844 4.350 -0.000 0.000 0.291 291 T C 0.004 174.557 174.700 -0.246 0.000 0.990 291 T CA -0.734 61.263 62.100 -0.171 0.000 0.976 291 T CB 0.579 69.369 68.868 -0.129 0.000 0.970 291 T HN 0.660 nan 8.240 nan 0.000 0.438 292 I N 2.838 123.217 120.570 -0.319 0.000 2.529 292 I HA 0.181 4.351 4.170 -0.000 0.000 0.284 292 I C 0.744 176.784 176.117 -0.128 0.000 1.082 292 I CA -0.193 60.882 61.300 -0.375 0.000 1.406 292 I CB 0.681 38.398 38.000 -0.472 0.000 1.405 292 I HN 0.654 nan 8.210 nan 0.000 0.548 293 D N 4.782 125.126 120.400 -0.093 0.000 2.524 293 D HA 0.065 4.705 4.640 -0.000 0.000 0.222 293 D C 1.385 177.699 176.300 0.023 0.000 1.142 293 D CA -0.056 53.992 54.000 0.080 0.000 0.973 293 D CB 0.845 41.744 40.800 0.166 0.000 1.025 293 D HN 0.647 nan 8.370 nan 0.000 0.519 294 S N 1.785 117.503 115.700 0.030 0.000 2.378 294 S HA -0.316 4.154 4.470 -0.000 0.000 0.229 294 S C 1.924 176.547 174.600 0.039 0.000 1.052 294 S CA 1.883 60.106 58.200 0.038 0.000 1.084 294 S CB -0.648 62.580 63.200 0.047 0.000 0.950 294 S HN 0.413 nan 8.310 nan 0.000 0.440 295 S N 1.163 116.894 115.700 0.051 0.000 2.584 295 S HA 0.150 4.620 4.470 -0.000 0.000 0.240 295 S C 1.438 176.061 174.600 0.039 0.000 0.975 295 S CA 0.780 59.008 58.200 0.047 0.000 0.949 295 S CB -0.713 62.520 63.200 0.056 0.000 0.761 295 S HN 0.616 nan 8.310 nan 0.000 0.536 296 L N 0.463 121.703 121.223 0.028 0.000 2.638 296 L HA 0.198 4.538 4.340 -0.000 0.000 0.232 296 L C 0.383 177.247 176.870 -0.010 0.000 1.099 296 L CA -0.118 54.725 54.840 0.006 0.000 0.883 296 L CB -0.238 41.812 42.059 -0.014 0.000 1.136 296 L HN 0.177 nan 8.230 nan 0.000 0.492 297 T N 2.754 117.306 114.554 -0.002 0.000 2.867 297 T HA 0.225 4.575 4.350 -0.000 0.000 0.297 297 T C 0.022 174.719 174.700 -0.004 0.000 0.989 297 T CA 0.790 62.890 62.100 -0.001 0.000 1.159 297 T CB 0.293 69.173 68.868 0.019 0.000 0.928 297 T HN 0.059 nan 8.240 nan 0.000 0.538 298 M N 2.918 122.511 119.600 -0.012 0.000 2.457 298 M HA 0.524 5.004 4.480 -0.000 0.000 0.300 298 M C -1.198 175.089 176.300 -0.021 0.000 1.141 298 M CA -1.020 54.275 55.300 -0.008 0.000 0.901 298 M CB 2.682 35.280 32.600 -0.004 0.000 1.687 298 M HN 0.203 nan 8.290 nan 0.000 0.449 299 V N 3.808 123.714 119.914 -0.012 0.000 2.443 299 V HA 0.526 4.646 4.120 -0.000 0.000 0.293 299 V C -0.674 175.421 176.094 0.002 0.000 1.021 299 V CA -0.606 61.682 62.300 -0.020 0.000 0.848 299 V CB 1.874 33.682 31.823 -0.024 0.000 0.998 299 V HN 0.778 nan 8.190 nan 0.000 0.424 300 M N 2.982 122.580 119.600 -0.003 0.000 2.227 300 M HA 0.533 5.013 4.480 -0.000 0.000 0.335 300 M C 0.891 177.195 176.300 0.006 0.000 1.053 300 M CA -0.262 55.041 55.300 0.004 0.000 0.973 300 M CB 0.747 33.349 32.600 0.002 0.000 1.623 300 M HN 0.974 nan 8.290 nan 0.000 0.434 301 G N 3.109 111.915 108.800 0.011 0.000 2.314 301 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.292 301 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.292 301 G C 0.314 175.224 174.900 0.017 0.000 1.059 301 G CA 0.387 45.495 45.100 0.012 0.000 0.982 301 G HN 0.885 nan 8.290 nan 0.000 0.505 302 D N -0.858 119.557 120.400 0.025 0.000 2.601 302 D HA -0.276 4.364 4.640 -0.000 0.000 0.180 302 D C 0.977 177.292 176.300 0.025 0.000 1.213 302 D CA 2.296 56.319 54.000 0.039 0.000 1.112 302 D CB -0.971 39.855 40.800 0.043 0.000 1.132 302 D HN 0.940 nan 8.370 nan 0.000 0.418 303 D N -0.586 119.820 120.400 0.010 0.000 2.562 303 D HA 0.110 4.750 4.640 -0.000 0.000 0.246 303 D C 0.407 176.699 176.300 -0.014 0.000 1.347 303 D CA -0.280 53.719 54.000 -0.001 0.000 0.800 303 D CB -0.516 40.297 40.800 0.022 0.000 1.111 303 D HN 0.274 nan 8.370 nan 0.000 0.508 304 M N 2.173 121.764 119.600 -0.015 0.000 2.055 304 M HA 0.385 4.865 4.480 -0.000 0.000 0.346 304 M C -1.654 174.629 176.300 -0.028 0.000 1.074 304 M CA -0.491 54.800 55.300 -0.014 0.000 1.009 304 M CB 1.191 33.789 32.600 -0.004 0.000 1.423 304 M HN -0.284 nan 8.290 nan 0.000 0.410 305 V N 4.917 124.806 119.914 -0.041 0.000 2.532 305 V HA 0.473 4.593 4.120 -0.000 0.000 0.295 305 V C -0.327 175.762 176.094 -0.007 0.000 1.041 305 V CA -0.652 61.616 62.300 -0.054 0.000 0.926 305 V CB 1.825 33.574 31.823 -0.124 0.000 0.992 305 V HN 0.757 nan 8.190 nan 0.000 0.457 306 K N 3.573 123.970 120.400 -0.005 0.000 2.413 306 K HA 0.732 5.052 4.320 -0.000 0.000 0.257 306 K C -1.869 174.740 176.600 0.014 0.000 0.946 306 K CA -0.453 55.841 56.287 0.012 0.000 0.823 306 K CB 1.939 34.435 32.500 -0.005 0.000 1.109 306 K HN 0.475 nan 8.250 nan 0.000 0.427 307 V N 5.603 125.536 119.914 0.031 0.000 2.531 307 V HA 0.431 4.551 4.120 -0.000 0.000 0.301 307 V C -0.456 175.518 176.094 -0.200 0.000 1.034 307 V CA -0.982 61.283 62.300 -0.057 0.000 0.865 307 V CB 1.630 33.449 31.823 -0.006 0.000 0.995 307 V HN 0.723 nan 8.190 nan 0.000 0.424 308 I N 4.107 124.511 120.570 -0.277 0.000 2.321 308 I HA 0.701 4.871 4.170 -0.000 0.000 0.291 308 I C 0.402 176.209 176.117 -0.516 0.000 0.998 308 I CA -0.145 60.944 61.300 -0.353 0.000 1.227 308 I CB 1.411 39.226 38.000 -0.308 0.000 1.368 308 I HN 0.743 nan 8.210 nan 0.000 0.466 309 A N 6.766 129.263 122.820 -0.538 0.000 2.365 309 A HA 0.744 5.064 4.320 -0.000 0.000 0.318 309 A C -1.588 175.765 177.584 -0.384 0.000 1.091 309 A CA -0.517 51.215 52.037 -0.509 0.000 0.763 309 A CB 0.834 19.507 19.000 -0.544 0.000 1.248 309 A HN 0.662 nan 8.150 nan 0.000 0.442 310 W N 0.867 121.977 121.300 -0.317 0.000 2.512 310 W HA 0.636 5.296 4.660 -0.000 0.000 0.335 310 W C -0.570 175.922 176.519 -0.045 0.000 1.088 310 W CA 0.222 57.354 57.345 -0.355 0.000 1.236 310 W CB 1.424 30.152 29.460 -1.221 0.000 1.307 310 W HN 0.718 nan 8.180 nan 0.000 0.567 311 Y N -0.546 119.802 120.300 0.080 0.000 2.565 311 Y HA 0.292 4.842 4.550 -0.000 0.000 0.330 311 Y C -1.309 174.670 175.900 0.132 0.000 1.150 311 Y CA -2.209 55.956 58.100 0.108 0.000 1.055 311 Y CB 0.796 39.313 38.460 0.095 0.000 1.337 311 Y HN 0.330 nan 8.280 nan 0.000 0.457 312 D N 3.532 124.066 120.400 0.223 0.000 2.441 312 D HA 0.075 4.715 4.640 -0.000 0.000 0.221 312 D C 0.660 177.054 176.300 0.157 0.000 1.156 312 D CA 0.005 54.087 54.000 0.135 0.000 0.896 312 D CB 0.439 41.391 40.800 0.254 0.000 1.028 312 D HN 0.813 nan 8.370 nan 0.000 0.509 313 N N 3.012 121.680 118.700 -0.053 0.000 2.334 313 N HA -0.217 4.523 4.740 -0.000 0.000 0.187 313 N C 0.891 176.508 175.510 0.178 0.000 1.016 313 N CA 1.068 54.170 53.050 0.086 0.000 0.879 313 N CB 0.176 38.613 38.487 -0.083 0.000 0.965 313 N HN 0.555 nan 8.380 nan 0.000 0.438 314 E N -0.283 120.017 120.200 0.167 0.000 2.057 314 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 314 E C 1.686 178.448 176.600 0.270 0.000 0.959 314 E CA -0.075 56.446 56.400 0.201 0.000 0.828 314 E CB -0.173 29.627 29.700 0.167 0.000 0.800 314 E HN 0.318 nan 8.360 nan 0.000 0.460 315 W N 1.578 122.930 121.300 0.086 0.000 2.352 315 W HA -0.130 4.530 4.660 -0.000 0.000 0.322 315 W C 2.095 178.671 176.519 0.095 0.000 1.208 315 W CA 1.993 59.377 57.345 0.065 0.000 1.286 315 W CB -0.632 28.846 29.460 0.030 0.000 1.167 315 W HN 0.162 nan 8.180 nan 0.000 0.469 316 G N -0.370 108.608 108.800 0.296 0.000 2.505 316 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.220 316 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.220 316 G C 1.336 176.296 174.900 0.100 0.000 1.145 316 G CA 1.401 46.609 45.100 0.181 0.000 0.761 316 G HN 0.486 nan 8.290 nan 0.000 0.571 317 Y N 1.751 122.101 120.300 0.083 0.000 2.274 317 Y HA -0.079 4.471 4.550 -0.000 0.000 0.290 317 Y C 3.001 178.902 175.900 0.002 0.000 1.145 317 Y CA 1.692 59.833 58.100 0.069 0.000 1.203 317 Y CB 0.006 38.538 38.460 0.121 0.000 0.984 317 Y HN 0.226 nan 8.280 nan 0.000 0.533 318 S N -0.089 115.613 115.700 0.003 0.000 2.387 318 S HA -0.164 4.306 4.470 -0.000 0.000 0.226 318 S C 1.776 176.198 174.600 -0.297 0.000 1.026 318 S CA 0.953 59.086 58.200 -0.112 0.000 0.972 318 S CB -0.202 62.895 63.200 -0.172 0.000 0.814 318 S HN 0.502 nan 8.310 nan 0.000 0.477 319 Q N 0.790 120.348 119.800 -0.402 0.000 2.226 319 Q HA 0.024 4.364 4.340 -0.000 0.000 0.204 319 Q C 2.063 177.907 176.000 -0.259 0.000 0.975 319 Q CA 0.909 56.478 55.803 -0.389 0.000 0.866 319 Q CB -0.170 28.359 28.738 -0.348 0.000 0.915 319 Q HN 0.323 nan 8.270 nan 0.000 0.440 320 R N -0.215 120.140 120.500 -0.242 0.000 2.093 320 R HA 0.006 4.346 4.340 -0.000 0.000 0.224 320 R C 2.312 178.475 176.300 -0.229 0.000 1.101 320 R CA 0.500 56.464 56.100 -0.227 0.000 0.979 320 R CB -0.821 29.322 30.300 -0.261 0.000 0.877 320 R HN 0.121 nan 8.270 nan 0.000 0.441 321 V N 0.750 120.512 119.914 -0.255 0.000 2.490 321 V HA -0.164 3.956 4.120 -0.000 0.000 0.250 321 V C 2.479 178.614 176.094 0.068 0.000 1.061 321 V CA 1.319 63.561 62.300 -0.096 0.000 1.064 321 V CB -0.432 31.419 31.823 0.046 0.000 0.670 321 V HN -0.007 nan 8.190 nan 0.000 0.461 322 V N 0.062 119.978 119.914 0.004 0.000 2.427 322 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 322 V C 2.269 178.313 176.094 -0.083 0.000 1.051 322 V CA 1.957 64.219 62.300 -0.062 0.000 1.048 322 V CB -0.623 31.005 31.823 -0.325 0.000 0.666 322 V HN 0.536 nan 8.190 nan 0.000 0.456 323 D N 0.037 120.368 120.400 -0.115 0.000 2.097 323 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 323 D C 1.982 178.223 176.300 -0.098 0.000 0.989 323 D CA 1.136 55.073 54.000 -0.105 0.000 0.827 323 D CB -0.299 40.438 40.800 -0.105 0.000 0.966 323 D HN 0.320 nan 8.370 nan 0.000 0.456 324 L N 0.941 122.103 121.223 -0.102 0.000 2.083 324 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 324 L C 2.099 178.880 176.870 -0.147 0.000 1.083 324 L CA 1.600 56.362 54.840 -0.130 0.000 0.752 324 L CB -0.705 41.294 42.059 -0.099 0.000 0.899 324 L HN -0.033 nan 8.230 nan 0.000 0.433 325 A N -1.175 121.600 122.820 -0.075 0.000 1.969 325 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 325 A C 1.955 179.502 177.584 -0.061 0.000 1.169 325 A CA 1.718 53.726 52.037 -0.048 0.000 0.635 325 A CB -0.640 18.393 19.000 0.054 0.000 0.810 325 A HN 0.490 nan 8.150 nan 0.000 0.445 326 D N -0.189 120.170 120.400 -0.067 0.000 2.149 326 D HA -0.035 4.605 4.640 -0.000 0.000 0.201 326 D C 1.809 178.071 176.300 -0.062 0.000 0.972 326 D CA 0.700 54.661 54.000 -0.065 0.000 0.835 326 D CB -0.219 40.538 40.800 -0.071 0.000 0.966 326 D HN 0.491 nan 8.370 nan 0.000 0.476 327 I N 0.275 120.787 120.570 -0.098 0.000 2.179 327 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 327 I C 2.248 178.309 176.117 -0.093 0.000 1.088 327 I CA 0.632 61.871 61.300 -0.101 0.000 1.357 327 I CB -0.022 37.876 38.000 -0.169 0.000 1.051 327 I HN -0.109 nan 8.210 nan 0.000 0.409 328 V N 1.024 120.807 119.914 -0.217 0.000 2.392 328 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 328 V C 2.615 178.836 176.094 0.210 0.000 1.059 328 V CA 1.970 64.191 62.300 -0.133 0.000 1.051 328 V CB -1.046 30.672 31.823 -0.175 0.000 0.658 328 V HN 0.510 nan 8.190 nan 0.000 0.455 329 A N 0.414 123.285 122.820 0.085 0.000 1.929 329 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 329 A C 1.767 179.405 177.584 0.089 0.000 1.176 329 A CA 1.837 53.903 52.037 0.048 0.000 0.628 329 A CB -0.568 18.390 19.000 -0.069 0.000 0.816 329 A HN 0.641 nan 8.150 nan 0.000 0.444 330 N N -0.383 118.363 118.700 0.077 0.000 2.313 330 N HA 0.094 4.834 4.740 -0.000 0.000 0.207 330 N C 0.139 175.721 175.510 0.120 0.000 1.141 330 N CA 0.101 53.196 53.050 0.074 0.000 0.830 330 N CB 0.190 38.694 38.487 0.028 0.000 1.008 330 N HN 0.398 nan 8.380 nan 0.000 0.481 331 N N -0.268 118.556 118.700 0.207 0.000 2.536 331 N HA 0.033 4.773 4.740 -0.000 0.000 0.286 331 N C -1.618 174.046 175.510 0.257 0.000 1.577 331 N CA -0.384 52.795 53.050 0.215 0.000 0.883 331 N CB 0.258 38.917 38.487 0.287 0.000 1.390 331 N HN 0.229 nan 8.380 nan 0.000 0.491 332 W N 2.751 124.071 121.300 0.034 0.000 2.367 332 W HA 0.343 5.003 4.660 -0.000 0.000 0.329 332 W C -0.232 176.243 176.519 -0.073 0.000 1.066 332 W CA -0.347 57.006 57.345 0.012 0.000 1.435 332 W CB 0.295 29.764 29.460 0.014 0.000 1.296 332 W HN -0.040 nan 8.180 nan 0.000 0.401 333 K N 0.000 120.250 120.400 -0.250 0.000 2.780 333 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 333 K CA 0.000 56.097 56.287 -0.317 0.000 0.838 333 K CB 0.000 32.036 32.500 -0.773 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543