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 2pkr_1_H DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDVVV INDTGXGVKQ ASHLLKYDSI DATA SEQUENCE LGTFDADVKT GDSAISVDGK VIKVVSDRNP VNLPWGDMGI DLVIEGTGVF DATA SEQUENCE VDRDGAGKHL QAGAKKVLIT APKGDIPTYV VGVNEEGYTH ADTIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE CLNIVPTSTG AAKAVALVLP NLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RESADNELKG ILSVCDEPLV SIDFRCTDVS STIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NKWQ 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 0.000 176.478 176.600 -0.203 0.000 0.988 0 K CA 0.000 56.210 56.287 -0.128 0.000 0.838 0 K CB 0.000 32.432 32.500 -0.113 0.000 1.064 1 L N 4.097 125.187 121.223 -0.222 0.000 2.278 1 L HA 0.226 4.566 4.340 -0.001 0.000 0.287 1 L C -0.545 176.184 176.870 -0.234 0.000 1.072 1 L CA 0.297 54.944 54.840 -0.323 0.000 0.819 1 L CB 0.711 42.595 42.059 -0.291 0.000 1.176 1 L HN -0.065 nan 8.230 nan 0.000 0.435 2 K N 4.675 124.922 120.400 -0.255 0.000 2.349 2 K HA 0.303 4.622 4.320 -0.001 0.000 0.289 2 K C -0.913 175.567 176.600 -0.199 0.000 1.064 2 K CA -0.272 55.906 56.287 -0.181 0.000 0.947 2 K CB 0.971 33.378 32.500 -0.154 0.000 1.007 2 K HN 0.361 nan 8.250 nan 0.000 0.478 3 V N 2.058 121.878 119.914 -0.157 0.000 2.581 3 V HA 0.547 4.667 4.120 -0.001 0.000 0.303 3 V C -0.177 175.785 176.094 -0.220 0.000 1.041 3 V CA -0.926 61.271 62.300 -0.171 0.000 0.907 3 V CB 1.719 33.508 31.823 -0.057 0.000 0.994 3 V HN 0.839 nan 8.190 nan 0.000 0.442 4 A N 5.123 127.720 122.820 -0.372 0.000 2.355 4 A HA 0.881 5.201 4.320 -0.001 0.000 0.317 4 A C -0.873 176.498 177.584 -0.354 0.000 1.094 4 A CA -0.576 51.176 52.037 -0.476 0.000 0.764 4 A CB 0.966 19.290 19.000 -1.127 0.000 1.230 4 A HN 0.752 nan 8.150 nan 0.000 0.448 5 I N 2.051 122.515 120.570 -0.176 0.000 2.339 5 I HA 0.227 4.396 4.170 -0.001 0.000 0.290 5 I C -0.274 175.859 176.117 0.025 0.000 0.994 5 I CA -0.479 60.768 61.300 -0.089 0.000 1.191 5 I CB 1.667 39.704 38.000 0.062 0.000 1.343 5 I HN 0.694 nan 8.210 nan 0.000 0.458 6 N N 4.831 123.555 118.700 0.040 0.000 2.501 6 N HA 0.582 5.322 4.740 -0.001 0.000 0.245 6 N C -0.375 175.264 175.510 0.214 0.000 0.974 6 N CA 0.039 53.209 53.050 0.198 0.000 0.941 6 N CB 1.168 39.802 38.487 0.245 0.000 1.122 6 N HN 0.837 nan 8.380 nan 0.000 0.507 7 G N 2.881 111.826 108.800 0.243 0.000 3.035 7 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.674 7 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.674 7 G C -0.811 174.260 174.900 0.285 0.000 1.159 7 G CA -0.837 44.404 45.100 0.235 0.000 1.098 7 G HN 0.471 nan 8.290 nan 0.000 0.473 8 F N 3.601 123.611 119.950 0.099 0.000 2.752 8 F HA 0.528 5.055 4.527 -0.001 0.000 0.332 8 F C 1.148 177.001 175.800 0.089 0.000 1.188 8 F CA -0.240 57.816 58.000 0.093 0.000 1.296 8 F CB -0.100 38.959 39.000 0.097 0.000 1.526 8 F HN 0.604 nan 8.300 nan 0.000 0.576 9 G N 1.016 109.851 108.800 0.058 0.000 2.641 9 G HA2 0.165 4.124 3.960 -0.001 0.000 0.239 9 G HA3 0.165 4.124 3.960 -0.001 0.000 0.239 9 G C 1.027 175.882 174.900 -0.075 0.000 1.402 9 G CA -0.421 44.674 45.100 -0.008 0.000 1.046 9 G HN 0.108 nan 8.290 nan 0.000 0.565 10 R N -0.773 119.717 120.500 -0.017 0.000 2.113 10 R HA -0.095 4.245 4.340 -0.001 0.000 0.244 10 R C 2.336 178.646 176.300 0.018 0.000 1.142 10 R CA 0.958 57.055 56.100 -0.004 0.000 0.953 10 R CB -0.853 29.469 30.300 0.037 0.000 0.860 10 R HN 0.406 nan 8.270 nan 0.000 0.438 11 I N -0.548 120.054 120.570 0.052 0.000 2.333 11 I HA -0.048 4.122 4.170 -0.001 0.000 0.246 11 I C 2.370 178.553 176.117 0.109 0.000 1.106 11 I CA 1.270 62.635 61.300 0.109 0.000 1.411 11 I CB -1.737 36.349 38.000 0.143 0.000 1.082 11 I HN 0.188 nan 8.210 nan 0.000 0.420 12 G N 1.324 110.166 108.800 0.070 0.000 2.476 12 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.218 12 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.218 12 G C 1.843 176.783 174.900 0.066 0.000 1.164 12 G CA 0.440 45.617 45.100 0.129 0.000 0.768 12 G HN 0.327 nan 8.290 nan 0.000 0.560 13 R N 0.076 120.408 120.500 -0.280 0.000 2.115 13 R HA 0.054 4.393 4.340 -0.001 0.000 0.226 13 R C 2.272 178.491 176.300 -0.135 0.000 1.100 13 R CA 0.748 56.585 56.100 -0.439 0.000 0.980 13 R CB -0.358 29.557 30.300 -0.642 0.000 0.875 13 R HN 0.363 nan 8.270 nan 0.000 0.445 14 N N 0.504 119.191 118.700 -0.022 0.000 2.171 14 N HA -0.141 4.599 4.740 -0.001 0.000 0.184 14 N C 1.669 177.154 175.510 -0.041 0.000 1.021 14 N CA 0.927 54.001 53.050 0.039 0.000 0.854 14 N CB -0.096 38.459 38.487 0.112 0.000 0.994 14 N HN 0.064 nan 8.380 nan 0.000 0.426 15 F N 2.414 122.307 119.950 -0.095 0.000 2.065 15 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 15 F C 2.323 178.084 175.800 -0.064 0.000 1.112 15 F CA 1.155 59.095 58.000 -0.100 0.000 1.212 15 F CB -0.591 38.392 39.000 -0.029 0.000 0.975 15 F HN -0.054 nan 8.300 nan 0.000 0.476 16 L N 0.685 121.961 121.223 0.088 0.000 2.012 16 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 16 L C 1.256 178.082 176.870 -0.073 0.000 1.073 16 L CA 1.185 56.046 54.840 0.036 0.000 0.748 16 L CB -0.353 41.890 42.059 0.307 0.000 0.891 16 L HN -0.009 nan 8.230 nan 0.000 0.431 17 R N -0.411 120.013 120.500 -0.127 0.000 3.152 17 R HA -0.055 4.285 4.340 -0.001 0.000 0.209 17 R C 0.389 176.688 176.300 -0.002 0.000 1.649 17 R CA 0.728 56.742 56.100 -0.143 0.000 1.185 17 R CB -0.624 29.507 30.300 -0.281 0.000 1.258 17 R HN 0.458 nan 8.270 nan 0.000 0.656 18 H N -0.700 118.331 119.070 -0.065 0.000 4.668 18 H HA -0.194 4.362 4.556 -0.001 0.000 0.095 18 H C 1.346 176.719 175.328 0.075 0.000 0.599 18 H CA 1.632 57.721 56.048 0.068 0.000 1.148 18 H CB -1.230 28.694 29.762 0.271 0.000 0.502 18 H HN 0.582 nan 8.280 nan 0.000 0.702 19 G N 1.207 110.038 108.800 0.052 0.000 2.813 19 G HA2 0.042 4.002 3.960 -0.001 0.000 0.209 19 G HA3 0.042 4.002 3.960 -0.001 0.000 0.209 19 G C 0.584 175.461 174.900 -0.037 0.000 1.150 19 G CA 0.142 45.263 45.100 0.034 0.000 0.785 19 G HN 0.213 nan 8.290 nan 0.000 0.535 20 R N 0.989 121.441 120.500 -0.080 0.000 2.539 20 R HA 0.319 4.658 4.340 -0.001 0.000 0.275 20 R C -0.141 176.106 176.300 -0.087 0.000 1.077 20 R CA -0.148 55.903 56.100 -0.081 0.000 1.097 20 R CB 0.611 30.848 30.300 -0.105 0.000 1.018 20 R HN 0.063 nan 8.270 nan 0.000 0.483 21 K N 1.730 122.091 120.400 -0.065 0.000 2.159 21 K HA 0.176 4.495 4.320 -0.001 0.000 0.266 21 K C -0.350 176.217 176.600 -0.055 0.000 0.975 21 K CA -0.635 55.616 56.287 -0.060 0.000 0.865 21 K CB 0.790 33.264 32.500 -0.043 0.000 1.087 21 K HN 0.489 nan 8.250 nan 0.000 0.446 22 D N 0.537 120.905 120.400 -0.054 0.000 2.803 22 D HA -0.165 4.474 4.640 -0.001 0.000 0.233 22 D C -0.462 175.809 176.300 -0.050 0.000 1.182 22 D CA 0.790 54.762 54.000 -0.046 0.000 0.726 22 D CB -0.787 39.992 40.800 -0.036 0.000 0.987 22 D HN 0.523 nan 8.370 nan 0.000 0.412 23 S N 1.030 116.695 115.700 -0.060 0.000 2.545 23 S HA 0.347 4.817 4.470 -0.001 0.000 0.275 23 S C -0.875 173.692 174.600 -0.055 0.000 1.299 23 S CA -1.082 57.080 58.200 -0.063 0.000 1.048 23 S CB 1.440 64.592 63.200 -0.079 0.000 0.938 23 S HN 0.071 nan 8.310 nan 0.000 0.496 24 P HA 0.176 nan 4.420 nan 0.000 0.253 24 P C -0.522 176.738 177.300 -0.067 0.000 1.260 24 P CA 0.179 63.247 63.100 -0.053 0.000 0.800 24 P CB -0.119 31.557 31.700 -0.041 0.000 1.162 25 L N -0.173 121.014 121.223 -0.060 0.000 2.325 25 L HA 0.619 4.959 4.340 -0.001 0.000 0.278 25 L C -0.236 176.604 176.870 -0.049 0.000 1.023 25 L CA -0.820 53.986 54.840 -0.055 0.000 0.811 25 L CB 1.414 43.459 42.059 -0.023 0.000 1.249 25 L HN -0.281 nan 8.230 nan 0.000 0.431 26 D N 1.797 122.165 120.400 -0.053 0.000 2.469 26 D HA 0.304 4.944 4.640 -0.001 0.000 0.251 26 D C -0.959 175.324 176.300 -0.028 0.000 1.173 26 D CA -0.343 53.633 54.000 -0.040 0.000 0.882 26 D CB 1.917 42.684 40.800 -0.056 0.000 1.129 26 D HN 0.176 nan 8.370 nan 0.000 0.549 27 V N 5.042 124.961 119.914 0.009 0.000 2.370 27 V HA 0.082 4.201 4.120 -0.001 0.000 0.257 27 V C 1.633 177.729 176.094 0.003 0.000 1.064 27 V CA -0.122 62.196 62.300 0.029 0.000 0.975 27 V CB 0.732 32.614 31.823 0.098 0.000 1.067 27 V HN 0.597 nan 8.190 nan 0.000 0.485 28 V N 3.387 123.284 119.914 -0.029 0.000 3.565 28 V HA 0.416 4.535 4.120 -0.001 0.000 0.260 28 V C 0.472 176.558 176.094 -0.013 0.000 1.231 28 V CA 0.331 62.619 62.300 -0.021 0.000 1.100 28 V CB 0.845 32.651 31.823 -0.029 0.000 0.807 28 V HN 0.493 nan 8.190 nan 0.000 0.454 29 V N 0.172 120.067 119.914 -0.033 0.000 3.048 29 V HA 0.635 4.755 4.120 -0.001 0.000 0.303 29 V C -1.745 174.336 176.094 -0.021 0.000 1.214 29 V CA -0.711 61.590 62.300 0.001 0.000 0.984 29 V CB 2.537 34.416 31.823 0.093 0.000 1.054 29 V HN 0.307 nan 8.190 nan 0.000 0.430 30 I N 4.266 124.830 120.570 -0.009 0.000 2.533 30 I HA 0.457 4.627 4.170 -0.001 0.000 0.290 30 I C -0.838 175.315 176.117 0.060 0.000 1.056 30 I CA -0.657 60.609 61.300 -0.057 0.000 1.057 30 I CB 2.168 39.961 38.000 -0.345 0.000 1.240 30 I HN 0.672 nan 8.210 nan 0.000 0.423 31 N N 4.842 123.640 118.700 0.163 0.000 2.527 31 N HA 0.155 4.895 4.740 -0.001 0.000 0.236 31 N C -1.284 174.312 175.510 0.143 0.000 0.999 31 N CA -0.159 53.006 53.050 0.192 0.000 0.935 31 N CB 0.654 39.321 38.487 0.301 0.000 1.132 31 N HN 0.421 nan 8.380 nan 0.000 0.511 32 D N 2.434 122.889 120.400 0.091 0.000 2.446 32 D HA 0.121 4.760 4.640 -0.001 0.000 0.251 32 D C 0.708 177.072 176.300 0.107 0.000 1.137 32 D CA -0.317 53.757 54.000 0.124 0.000 0.890 32 D CB 0.894 41.753 40.800 0.098 0.000 1.071 32 D HN 0.606 nan 8.370 nan 0.000 0.528 33 T N 0.180 114.803 114.554 0.115 0.000 2.996 33 T HA 0.026 4.375 4.350 -0.001 0.000 0.271 33 T C 1.209 175.957 174.700 0.080 0.000 1.126 33 T CA 0.379 62.532 62.100 0.088 0.000 1.103 33 T CB -0.044 68.877 68.868 0.089 0.000 0.870 33 T HN 0.317 nan 8.240 nan 0.000 0.528 37 V N 0.881 120.833 119.914 0.063 0.000 2.343 37 V HA -0.155 3.965 4.120 -0.001 0.000 0.247 37 V C 2.862 179.013 176.094 0.095 0.000 1.051 37 V CA 2.395 64.731 62.300 0.060 0.000 1.036 37 V CB -0.562 31.286 31.823 0.042 0.000 0.654 37 V HN 0.746 nan 8.190 nan 0.000 0.451 38 K N -0.054 120.404 120.400 0.097 0.000 1.991 38 K HA -0.292 4.027 4.320 -0.001 0.000 0.212 38 K C 2.285 178.996 176.600 0.185 0.000 1.049 38 K CA 2.075 58.433 56.287 0.119 0.000 0.932 38 K CB -0.387 32.162 32.500 0.082 0.000 0.717 38 K HN 0.474 nan 8.250 nan 0.000 0.441 39 Q N 0.542 120.442 119.800 0.167 0.000 2.152 39 Q HA -0.205 4.135 4.340 -0.001 0.000 0.206 39 Q C 2.007 178.163 176.000 0.261 0.000 0.985 39 Q CA 1.730 57.649 55.803 0.193 0.000 0.863 39 Q CB -0.101 28.720 28.738 0.138 0.000 0.904 39 Q HN 0.376 nan 8.270 nan 0.000 0.422 40 A N 0.005 122.971 122.820 0.243 0.000 1.855 40 A HA -0.186 4.133 4.320 -0.001 0.000 0.215 40 A C 2.174 179.974 177.584 0.360 0.000 1.191 40 A CA 1.803 54.047 52.037 0.345 0.000 0.613 40 A CB -1.064 18.012 19.000 0.126 0.000 0.829 40 A HN 0.501 nan 8.150 nan 0.000 0.442 41 S N -1.169 114.672 115.700 0.235 0.000 2.356 41 S HA -0.275 4.195 4.470 -0.001 0.000 0.223 41 S C 2.025 176.755 174.600 0.217 0.000 1.032 41 S CA 1.937 60.258 58.200 0.202 0.000 1.005 41 S CB -0.633 62.658 63.200 0.153 0.000 0.867 41 S HN 0.744 nan 8.310 nan 0.000 0.449 42 H N 0.818 119.996 119.070 0.181 0.000 2.321 42 H HA 0.121 4.677 4.556 -0.000 0.000 0.300 42 H C 1.879 177.345 175.328 0.231 0.000 1.087 42 H CA 2.165 58.352 56.048 0.232 0.000 1.319 42 H CB -0.311 29.578 29.762 0.211 0.000 1.379 42 H HN 0.374 nan 8.280 nan 0.000 0.501 43 L N -0.158 121.232 121.223 0.278 0.000 2.478 43 L HA -0.055 4.284 4.340 -0.001 0.000 0.223 43 L C 1.988 178.885 176.870 0.046 0.000 1.140 43 L CA 0.160 55.098 54.840 0.163 0.000 0.842 43 L CB -0.107 42.048 42.059 0.160 0.000 0.953 43 L HN 0.323 nan 8.230 nan 0.000 0.452 44 L N 0.162 121.444 121.223 0.099 0.000 2.127 44 L HA -0.101 4.239 4.340 -0.001 0.000 0.203 44 L C 2.410 179.284 176.870 0.008 0.000 1.080 44 L CA 1.706 56.583 54.840 0.061 0.000 0.768 44 L CB -0.385 41.846 42.059 0.286 0.000 0.924 44 L HN 0.001 nan 8.230 nan 0.000 0.444 45 K N -0.584 119.781 120.400 -0.059 0.000 2.007 45 K HA -0.081 4.239 4.320 -0.001 0.000 0.206 45 K C -0.241 176.072 176.600 -0.479 0.000 1.047 45 K CA 1.279 57.394 56.287 -0.287 0.000 0.937 45 K CB -0.415 31.740 32.500 -0.575 0.000 0.718 45 K HN 0.275 nan 8.250 nan 0.000 0.438 46 Y N 0.904 121.132 120.300 -0.120 0.000 2.320 46 Y HA 0.378 4.928 4.550 -0.001 0.000 0.334 46 Y C -0.536 175.324 175.900 -0.066 0.000 1.055 46 Y CA -1.110 56.919 58.100 -0.118 0.000 1.143 46 Y CB 1.337 39.654 38.460 -0.239 0.000 1.193 46 Y HN 0.041 nan 8.280 nan 0.000 0.477 47 D N 0.953 121.403 120.400 0.083 0.000 2.763 47 D HA 0.151 4.791 4.640 -0.001 0.000 0.235 47 D C -0.064 176.259 176.300 0.037 0.000 1.334 47 D CA -0.160 53.861 54.000 0.035 0.000 0.950 47 D CB 1.933 42.718 40.800 -0.026 0.000 1.433 47 D HN 0.510 nan 8.370 nan 0.000 0.580 48 S N 2.459 118.186 115.700 0.045 0.000 2.465 48 S HA -0.059 4.410 4.470 -0.001 0.000 0.241 48 S C 1.751 176.359 174.600 0.013 0.000 1.000 48 S CA 0.807 59.030 58.200 0.038 0.000 0.964 48 S CB 0.225 63.456 63.200 0.052 0.000 0.763 48 S HN 0.588 nan 8.310 nan 0.000 0.512 49 I N -0.596 119.973 120.570 -0.001 0.000 3.565 49 I HA 0.139 4.309 4.170 -0.001 0.000 0.287 49 I C 1.383 177.465 176.117 -0.058 0.000 1.193 49 I CA 0.476 61.760 61.300 -0.026 0.000 1.402 49 I CB 0.109 38.099 38.000 -0.017 0.000 1.284 49 I HN 0.138 nan 8.210 nan 0.000 0.454 50 L N 0.565 121.750 121.223 -0.064 0.000 2.509 50 L HA 0.335 4.675 4.340 -0.001 0.000 0.222 50 L C 1.049 177.861 176.870 -0.096 0.000 1.123 50 L CA 0.297 55.066 54.840 -0.119 0.000 0.856 50 L CB -0.461 41.523 42.059 -0.125 0.000 0.985 50 L HN 0.421 nan 8.230 nan 0.000 0.456 51 G N -0.045 108.729 108.800 -0.043 0.000 2.728 51 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.294 51 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.294 51 G C -0.268 174.638 174.900 0.010 0.000 1.342 51 G CA -0.621 44.472 45.100 -0.012 0.000 0.866 51 G HN -0.038 nan 8.290 nan 0.000 0.534 52 T N 1.344 115.920 114.554 0.036 0.000 2.870 52 T HA 0.402 4.751 4.350 -0.001 0.000 0.300 52 T C 0.325 175.059 174.700 0.057 0.000 0.989 52 T CA 0.072 62.183 62.100 0.018 0.000 1.139 52 T CB 0.669 69.562 68.868 0.043 0.000 0.920 52 T HN 0.732 nan 8.240 nan 0.000 0.537 53 F N 3.693 123.540 119.950 -0.171 0.000 2.571 53 F HA 0.095 4.622 4.527 -0.001 0.000 0.384 53 F C 0.769 176.494 175.800 -0.126 0.000 1.058 53 F CA -1.725 56.193 58.000 -0.137 0.000 1.200 53 F CB 0.021 38.924 39.000 -0.161 0.000 1.077 53 F HN 0.493 nan 8.300 nan 0.000 0.558 54 D N 4.976 125.414 120.400 0.063 0.000 2.608 54 D HA 0.470 5.109 4.640 -0.001 0.000 0.224 54 D C -0.845 175.223 176.300 -0.387 0.000 1.123 54 D CA 0.286 54.211 54.000 -0.125 0.000 1.030 54 D CB -0.525 40.269 40.800 -0.010 0.000 1.093 54 D HN 0.671 nan 8.370 nan 0.000 0.497 55 A N 1.927 124.399 122.820 -0.580 0.000 2.608 55 A HA 0.336 4.656 4.320 -0.001 0.000 0.292 55 A C -1.107 176.217 177.584 -0.433 0.000 1.066 55 A CA -0.907 50.748 52.037 -0.637 0.000 0.676 55 A CB 1.161 19.390 19.000 -1.285 0.000 1.277 55 A HN 0.177 nan 8.150 nan 0.000 0.413 56 D N 1.424 121.656 120.400 -0.281 0.000 2.352 56 D HA 0.429 5.069 4.640 -0.001 0.000 0.245 56 D C -0.752 175.451 176.300 -0.160 0.000 1.224 56 D CA 0.649 54.546 54.000 -0.172 0.000 0.879 56 D CB 0.862 41.600 40.800 -0.102 0.000 1.057 56 D HN 0.237 nan 8.370 nan 0.000 0.491 57 V N 4.861 124.696 119.914 -0.133 0.000 2.495 57 V HA 0.495 4.615 4.120 -0.001 0.000 0.298 57 V C 0.174 176.259 176.094 -0.015 0.000 1.031 57 V CA -0.628 61.633 62.300 -0.064 0.000 0.871 57 V CB 1.867 33.669 31.823 -0.035 0.000 0.988 57 V HN 0.540 nan 8.190 nan 0.000 0.432 58 K N 1.467 121.876 120.400 0.015 0.000 2.579 58 K HA 0.623 4.942 4.320 -0.001 0.000 0.284 58 K C -0.241 176.387 176.600 0.045 0.000 0.990 58 K CA -0.675 55.634 56.287 0.037 0.000 0.880 58 K CB 1.854 34.369 32.500 0.025 0.000 1.488 58 K HN 0.603 nan 8.250 nan 0.000 0.425 59 T N -1.172 113.415 114.554 0.056 0.000 3.051 59 T HA 0.454 4.804 4.350 -0.001 0.000 0.356 59 T C 1.110 175.831 174.700 0.034 0.000 1.204 59 T CA 0.194 62.324 62.100 0.049 0.000 0.990 59 T CB -0.532 68.369 68.868 0.056 0.000 1.628 59 T HN 1.141 nan 8.240 nan 0.000 0.550 60 G N 0.363 109.176 108.800 0.021 0.000 2.521 60 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.939 60 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.939 60 G C 0.095 175.008 174.900 0.021 0.000 1.342 60 G CA 0.502 45.613 45.100 0.019 0.000 0.898 60 G HN 0.865 nan 8.290 nan 0.000 0.521 61 D N -0.410 120.001 120.400 0.019 0.000 2.369 61 D HA 0.181 4.821 4.640 -0.001 0.000 0.211 61 D C 1.765 178.076 176.300 0.018 0.000 1.077 61 D CA 1.079 55.091 54.000 0.020 0.000 0.842 61 D CB 0.339 41.149 40.800 0.016 0.000 0.947 61 D HN 0.600 nan 8.370 nan 0.000 0.509 62 S N -0.831 114.879 115.700 0.017 0.000 3.073 62 S HA 0.630 5.100 4.470 -0.001 0.000 0.252 62 S C 0.037 174.645 174.600 0.013 0.000 0.953 62 S CA -0.467 57.742 58.200 0.015 0.000 1.105 62 S CB 0.737 63.946 63.200 0.014 0.000 1.070 62 S HN 0.164 nan 8.310 nan 0.000 0.574 63 A N 1.224 124.052 122.820 0.012 0.000 2.586 63 A HA 0.817 5.137 4.320 -0.001 0.000 0.291 63 A C -1.342 176.249 177.584 0.010 0.000 1.062 63 A CA -0.852 51.189 52.037 0.007 0.000 0.666 63 A CB 0.611 19.617 19.000 0.010 0.000 1.281 63 A HN 1.133 nan 8.150 nan 0.000 0.421 64 I N -1.684 118.889 120.570 0.005 0.000 3.074 64 I HA 0.906 5.076 4.170 -0.001 0.000 0.310 64 I C -0.380 175.746 176.117 0.016 0.000 1.153 64 I CA -0.682 60.628 61.300 0.017 0.000 0.993 64 I CB 2.485 40.498 38.000 0.021 0.000 1.237 64 I HN 0.892 nan 8.210 nan 0.000 0.443 65 S N 2.516 118.228 115.700 0.020 0.000 2.526 65 S HA 0.810 5.280 4.470 -0.001 0.000 0.293 65 S C -0.977 173.625 174.600 0.004 0.000 1.092 65 S CA -0.636 57.572 58.200 0.013 0.000 0.980 65 S CB 1.906 65.110 63.200 0.007 0.000 1.048 65 S HN 0.598 nan 8.310 nan 0.000 0.483 66 V N 2.806 122.721 119.914 0.001 0.000 2.376 66 V HA 0.405 4.525 4.120 -0.001 0.000 0.287 66 V C -0.614 175.450 176.094 -0.050 0.000 1.015 66 V CA -0.560 61.710 62.300 -0.049 0.000 0.834 66 V CB 0.671 32.485 31.823 -0.016 0.000 1.001 66 V HN 1.083 nan 8.190 nan 0.000 0.428 67 D N 4.557 124.902 120.400 -0.091 0.000 2.708 67 D HA -0.205 4.435 4.640 -0.001 0.000 0.236 67 D C 1.360 177.655 176.300 -0.009 0.000 1.146 67 D CA 1.874 55.846 54.000 -0.047 0.000 0.662 67 D CB -1.045 39.756 40.800 0.002 0.000 1.059 67 D HN 1.331 nan 8.370 nan 0.000 0.428 68 G N -0.212 108.582 108.800 -0.012 0.000 2.299 68 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.237 68 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.237 68 G C 0.417 175.322 174.900 0.008 0.000 1.027 68 G CA 0.537 45.636 45.100 -0.001 0.000 0.619 68 G HN 0.609 nan 8.290 nan 0.000 0.513 69 K N 1.422 121.833 120.400 0.019 0.000 2.383 69 K HA 0.489 4.808 4.320 -0.001 0.000 0.286 69 K C 0.297 176.910 176.600 0.021 0.000 1.051 69 K CA -0.377 55.925 56.287 0.025 0.000 0.974 69 K CB 0.636 33.163 32.500 0.045 0.000 0.968 69 K HN 0.081 nan 8.250 nan 0.000 0.475 70 V N 6.861 126.784 119.914 0.015 0.000 2.498 70 V HA 0.262 4.382 4.120 -0.001 0.000 0.279 70 V C 0.264 176.366 176.094 0.012 0.000 1.048 70 V CA -0.393 61.914 62.300 0.013 0.000 0.967 70 V CB 0.887 32.717 31.823 0.010 0.000 0.988 70 V HN 0.674 nan 8.190 nan 0.000 0.473 71 I N 4.380 124.954 120.570 0.008 0.000 2.418 71 I HA 0.382 4.552 4.170 -0.001 0.000 0.287 71 I C 0.002 176.113 176.117 -0.010 0.000 1.008 71 I CA -0.938 60.361 61.300 -0.002 0.000 1.104 71 I CB 1.870 39.863 38.000 -0.011 0.000 1.264 71 I HN 0.510 nan 8.210 nan 0.000 0.438 72 K N 5.256 125.658 120.400 0.003 0.000 2.414 72 K HA 0.350 4.669 4.320 -0.001 0.000 0.272 72 K C -1.142 175.460 176.600 0.004 0.000 0.993 72 K CA 0.111 56.407 56.287 0.015 0.000 0.964 72 K CB 0.822 33.347 32.500 0.041 0.000 0.925 72 K HN 0.380 nan 8.250 nan 0.000 0.487 73 V N 5.601 125.518 119.914 0.005 0.000 2.525 73 V HA 0.409 4.529 4.120 -0.001 0.000 0.299 73 V C -0.650 175.457 176.094 0.022 0.000 1.034 73 V CA -0.763 61.533 62.300 -0.007 0.000 0.863 73 V CB 1.283 33.088 31.823 -0.030 0.000 0.999 73 V HN 0.706 nan 8.190 nan 0.000 0.423 74 V N 1.763 121.703 119.914 0.044 0.000 3.103 74 V HA 0.942 5.062 4.120 -0.001 0.000 0.318 74 V C -0.195 175.917 176.094 0.029 0.000 1.114 74 V CA -0.745 61.572 62.300 0.029 0.000 1.020 74 V CB 2.212 34.044 31.823 0.015 0.000 1.085 74 V HN 0.789 nan 8.190 nan 0.000 0.446 75 S N 1.001 116.706 115.700 0.009 0.000 2.737 75 S HA 0.499 4.969 4.470 -0.001 0.000 0.269 75 S C -1.548 173.051 174.600 -0.000 0.000 1.150 75 S CA -0.409 57.804 58.200 0.022 0.000 1.077 75 S CB 0.176 63.393 63.200 0.028 0.000 1.075 75 S HN 1.059 nan 8.310 nan 0.000 0.476 76 D N 2.708 123.109 120.400 0.002 0.000 2.861 76 D HA 0.261 4.901 4.640 -0.001 0.000 0.216 76 D C 0.520 176.831 176.300 0.019 0.000 1.323 76 D CA -0.413 53.576 54.000 -0.019 0.000 0.917 76 D CB 1.470 42.217 40.800 -0.088 0.000 1.582 76 D HN 0.465 nan 8.370 nan 0.000 0.576 77 R N 1.321 121.848 120.500 0.044 0.000 2.235 77 R HA -0.005 4.334 4.340 -0.001 0.000 0.213 77 R C 0.539 176.907 176.300 0.114 0.000 1.059 77 R CA 0.303 56.467 56.100 0.107 0.000 0.997 77 R CB 0.074 30.432 30.300 0.097 0.000 0.884 77 R HN 0.217 nan 8.270 nan 0.000 0.462 78 N N 1.044 119.745 118.700 0.001 0.000 2.485 78 N HA 0.125 4.864 4.740 -0.001 0.000 0.243 78 N C -2.149 173.231 175.510 -0.218 0.000 0.987 78 N CA -2.278 50.726 53.050 -0.077 0.000 0.940 78 N CB 1.790 40.239 38.487 -0.065 0.000 1.122 78 N HN -0.204 nan 8.380 nan 0.000 0.509 79 P HA -0.152 nan 4.420 nan 0.000 0.218 79 P C 1.494 178.542 177.300 -0.421 0.000 1.148 79 P CA 0.876 63.664 63.100 -0.520 0.000 0.822 79 P CB 0.211 31.281 31.700 -1.050 0.000 0.784 80 V N -2.243 117.474 119.914 -0.329 0.000 2.568 80 V HA -0.235 3.885 4.120 -0.001 0.000 0.253 80 V C 1.394 177.362 176.094 -0.210 0.000 1.072 80 V CA 2.034 64.198 62.300 -0.227 0.000 1.084 80 V CB -1.865 29.864 31.823 -0.157 0.000 0.676 80 V HN 0.120 nan 8.190 nan 0.000 0.469 81 N N 0.273 118.838 118.700 -0.224 0.000 2.398 81 N HA 0.305 5.045 4.740 -0.001 0.000 0.188 81 N C 0.185 175.522 175.510 -0.288 0.000 1.122 81 N CA -0.214 52.715 53.050 -0.202 0.000 0.866 81 N CB 0.002 38.399 38.487 -0.149 0.000 0.970 81 N HN 0.457 nan 8.380 nan 0.000 0.462 82 L N 2.016 122.960 121.223 -0.465 0.000 2.439 82 L HA 0.186 4.526 4.340 -0.001 0.000 0.269 82 L C -1.485 175.004 176.870 -0.634 0.000 1.179 82 L CA -1.433 52.934 54.840 -0.789 0.000 0.828 82 L CB 0.416 41.548 42.059 -1.544 0.000 1.106 82 L HN -0.084 nan 8.230 nan 0.000 0.467 83 P HA -0.027 nan 4.420 nan 0.000 0.235 83 P C 0.623 178.034 177.300 0.184 0.000 1.725 83 P CA 0.123 63.154 63.100 -0.114 0.000 0.894 83 P CB -0.187 31.489 31.700 -0.041 0.000 1.704 84 W N 0.447 121.760 121.300 0.023 0.000 2.363 84 W HA -0.093 4.566 4.660 -0.000 0.000 0.296 84 W C 2.358 178.891 176.519 0.024 0.000 1.212 84 W CA 0.565 57.925 57.345 0.026 0.000 1.260 84 W CB -0.641 28.846 29.460 0.046 0.000 1.131 84 W HN 0.148 nan 8.180 nan 0.000 0.530 85 G N 0.041 109.009 108.800 0.279 0.000 2.454 85 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.214 85 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.214 85 G C 1.128 176.105 174.900 0.128 0.000 1.217 85 G CA 1.330 46.532 45.100 0.170 0.000 0.799 85 G HN 0.045 nan 8.290 nan 0.000 0.538 86 D N 0.376 120.840 120.400 0.106 0.000 2.191 86 D HA -0.129 4.511 4.640 -0.001 0.000 0.195 86 D C 2.587 178.938 176.300 0.086 0.000 1.003 86 D CA 1.020 55.065 54.000 0.075 0.000 0.867 86 D CB -0.145 40.687 40.800 0.054 0.000 0.926 86 D HN 0.312 nan 8.370 nan 0.000 0.450 87 M N -1.310 118.368 119.600 0.129 0.000 2.200 87 M HA 0.018 4.497 4.480 -0.001 0.000 0.265 87 M C 1.379 177.723 176.300 0.073 0.000 1.066 87 M CA 1.322 56.688 55.300 0.111 0.000 1.127 87 M CB 0.172 32.872 32.600 0.167 0.000 1.379 87 M HN 0.159 nan 8.290 nan 0.000 0.420 88 G N 1.672 110.526 108.800 0.089 0.000 2.270 88 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.224 88 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.224 88 G C -0.235 174.673 174.900 0.013 0.000 1.079 88 G CA -0.696 44.438 45.100 0.056 0.000 0.807 88 G HN 0.256 nan 8.290 nan 0.000 0.492 89 I N 1.111 121.694 120.570 0.023 0.000 2.668 89 I HA 0.110 4.280 4.170 -0.001 0.000 0.285 89 I C 1.092 177.160 176.117 -0.081 0.000 1.168 89 I CA -0.078 61.163 61.300 -0.098 0.000 1.424 89 I CB 0.668 38.514 38.000 -0.255 0.000 1.377 89 I HN 0.181 nan 8.210 nan 0.000 0.560 90 D N 4.727 125.038 120.400 -0.148 0.000 2.197 90 D HA 0.043 4.683 4.640 -0.001 0.000 0.212 90 D C 0.401 176.701 176.300 -0.001 0.000 0.963 90 D CA 1.058 54.985 54.000 -0.122 0.000 0.864 90 D CB 0.478 40.963 40.800 -0.526 0.000 1.009 90 D HN 0.269 nan 8.370 nan 0.000 0.479 91 L N 0.887 122.032 121.223 -0.131 0.000 2.410 91 L HA 0.374 4.713 4.340 -0.001 0.000 0.270 91 L C -1.313 175.404 176.870 -0.256 0.000 0.983 91 L CA -0.704 54.080 54.840 -0.093 0.000 0.822 91 L CB 2.353 44.392 42.059 -0.033 0.000 1.285 91 L HN -0.338 nan 8.230 nan 0.000 0.409 92 V N 5.912 125.653 119.914 -0.289 0.000 2.435 92 V HA 0.467 4.586 4.120 -0.001 0.000 0.290 92 V C -0.108 175.791 176.094 -0.324 0.000 1.030 92 V CA -0.596 61.434 62.300 -0.449 0.000 0.881 92 V CB 1.723 33.164 31.823 -0.637 0.000 0.983 92 V HN 0.495 nan 8.190 nan 0.000 0.445 93 I N 4.228 124.591 120.570 -0.345 0.000 2.291 93 I HA 0.313 4.483 4.170 -0.001 0.000 0.290 93 I C 0.476 176.468 176.117 -0.207 0.000 1.050 93 I CA -0.382 60.721 61.300 -0.328 0.000 1.245 93 I CB 1.028 38.677 38.000 -0.584 0.000 1.405 93 I HN 0.569 nan 8.210 nan 0.000 0.478 94 E N 5.406 125.544 120.200 -0.103 0.000 1.941 94 E HA 0.334 4.683 4.350 -0.001 0.000 0.275 94 E C 0.789 177.433 176.600 0.072 0.000 1.113 94 E CA -0.108 56.315 56.400 0.039 0.000 0.878 94 E CB 1.040 30.826 29.700 0.142 0.000 1.070 94 E HN 0.740 nan 8.360 nan 0.000 0.399 95 G N 2.134 110.984 108.800 0.083 0.000 3.899 95 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.293 95 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.293 95 G C 1.050 176.017 174.900 0.113 0.000 1.054 95 G CA 0.176 45.328 45.100 0.088 0.000 0.846 95 G HN 0.465 nan 8.290 nan 0.000 0.525 96 T N -3.824 110.819 114.554 0.147 0.000 3.054 96 T HA 0.305 4.655 4.350 -0.001 0.000 0.259 96 T C 2.114 176.833 174.700 0.033 0.000 1.092 96 T CA 1.135 63.306 62.100 0.118 0.000 1.121 96 T CB 0.144 69.121 68.868 0.182 0.000 0.912 96 T HN 1.176 nan 8.240 nan 0.000 0.489 97 G N 0.880 109.700 108.800 0.034 0.000 2.184 97 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.264 97 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.264 97 G C 0.937 175.779 174.900 -0.096 0.000 0.975 97 G CA 0.832 45.923 45.100 -0.015 0.000 0.642 97 G HN 1.452 nan 8.290 nan 0.000 0.536 98 V N -4.005 115.779 119.914 -0.216 0.000 3.645 98 V HA 0.665 4.785 4.120 -0.001 0.000 0.275 98 V C 0.803 176.518 176.094 -0.632 0.000 1.356 98 V CA 0.383 62.404 62.300 -0.464 0.000 1.051 98 V CB -0.164 31.258 31.823 -0.669 0.000 0.828 98 V HN 0.300 nan 8.190 nan 0.000 0.441 99 F N 2.011 121.998 119.950 0.061 0.000 2.438 99 F HA 0.567 5.093 4.527 -0.001 0.000 0.315 99 F C 1.028 176.872 175.800 0.073 0.000 1.258 99 F CA -0.549 57.489 58.000 0.063 0.000 1.180 99 F CB 1.302 40.354 39.000 0.086 0.000 1.412 99 F HN 0.032 nan 8.300 nan 0.000 0.544 100 V N -2.880 117.111 119.914 0.128 0.000 3.621 100 V HA 0.191 4.311 4.120 -0.001 0.000 0.285 100 V C 0.381 176.528 176.094 0.089 0.000 1.346 100 V CA 0.075 62.435 62.300 0.101 0.000 1.104 100 V CB -0.574 31.279 31.823 0.050 0.000 0.913 100 V HN 0.329 nan 8.190 nan 0.000 0.432 101 D N -0.481 119.978 120.400 0.098 0.000 2.442 101 D HA 0.313 4.953 4.640 -0.001 0.000 0.254 101 D C 1.134 177.487 176.300 0.088 0.000 1.069 101 D CA -0.944 53.101 54.000 0.075 0.000 1.017 101 D CB 1.179 42.013 40.800 0.056 0.000 1.172 101 D HN -0.092 nan 8.370 nan 0.000 0.561 102 R N -0.518 120.020 120.500 0.064 0.000 2.073 102 R HA -0.106 4.234 4.340 -0.001 0.000 0.234 102 R C 1.127 177.463 176.300 0.059 0.000 1.134 102 R CA 1.560 57.696 56.100 0.059 0.000 0.952 102 R CB -0.209 30.115 30.300 0.039 0.000 0.850 102 R HN 0.539 nan 8.270 nan 0.000 0.433 103 D N -0.522 119.911 120.400 0.054 0.000 2.117 103 D HA -0.102 4.538 4.640 -0.001 0.000 0.197 103 D C 1.830 178.166 176.300 0.060 0.000 0.987 103 D CA 1.535 55.563 54.000 0.046 0.000 0.829 103 D CB -0.456 40.369 40.800 0.041 0.000 0.961 103 D HN 0.371 nan 8.370 nan 0.000 0.460 104 G N 0.895 109.769 108.800 0.123 0.000 2.434 104 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.214 104 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.214 104 G C 1.726 176.695 174.900 0.115 0.000 1.202 104 G CA 1.282 46.523 45.100 0.234 0.000 0.788 104 G HN 0.379 nan 8.290 nan 0.000 0.539 105 A N 0.777 123.703 122.820 0.176 0.000 1.972 105 A HA 0.170 4.490 4.320 -0.001 0.000 0.219 105 A C 2.634 180.286 177.584 0.114 0.000 1.169 105 A CA 1.955 54.108 52.037 0.194 0.000 0.635 105 A CB -0.934 18.193 19.000 0.211 0.000 0.810 105 A HN 0.571 nan 8.150 nan 0.000 0.446 106 G N -0.174 108.663 108.800 0.060 0.000 2.470 106 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.220 106 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.220 106 G C 1.528 176.420 174.900 -0.012 0.000 1.121 106 G CA 0.974 46.098 45.100 0.041 0.000 0.766 106 G HN 0.615 nan 8.290 nan 0.000 0.553 107 K N -0.236 120.086 120.400 -0.131 0.000 2.211 107 K HA -0.124 4.196 4.320 -0.001 0.000 0.204 107 K C 2.072 178.549 176.600 -0.203 0.000 1.047 107 K CA 1.087 57.231 56.287 -0.238 0.000 0.935 107 K CB -0.204 32.024 32.500 -0.455 0.000 0.728 107 K HN 0.362 nan 8.250 nan 0.000 0.452 108 H N 0.472 119.548 119.070 0.010 0.000 2.462 108 H HA -0.006 4.550 4.556 -0.000 0.000 0.292 108 H C 2.081 177.531 175.328 0.204 0.000 1.049 108 H CA 0.935 57.096 56.048 0.188 0.000 1.334 108 H CB 0.039 29.946 29.762 0.243 0.000 1.404 108 H HN 0.155 nan 8.280 nan 0.000 0.544 109 L N 0.247 121.596 121.223 0.210 0.000 2.131 109 L HA -0.120 4.220 4.340 -0.001 0.000 0.206 109 L C 2.505 179.436 176.870 0.101 0.000 1.087 109 L CA 0.755 55.685 54.840 0.149 0.000 0.767 109 L CB -0.361 41.757 42.059 0.098 0.000 0.917 109 L HN 0.159 nan 8.230 nan 0.000 0.441 110 Q N 0.188 120.018 119.800 0.049 0.000 2.170 110 Q HA -0.162 4.177 4.340 -0.001 0.000 0.203 110 Q C 2.172 178.180 176.000 0.014 0.000 0.976 110 Q CA 1.526 57.337 55.803 0.012 0.000 0.858 110 Q CB -0.191 28.527 28.738 -0.033 0.000 0.907 110 Q HN 0.548 nan 8.270 nan 0.000 0.433 111 A N -0.421 122.415 122.820 0.028 0.000 2.238 111 A HA 0.289 4.608 4.320 -0.001 0.000 0.208 111 A C 1.444 179.095 177.584 0.112 0.000 1.177 111 A CA 0.881 52.919 52.037 0.001 0.000 0.804 111 A CB -0.014 18.904 19.000 -0.136 0.000 0.823 111 A HN 0.466 nan 8.150 nan 0.000 0.482 112 G N -2.374 106.524 108.800 0.163 0.000 2.184 112 G HA2 0.161 4.120 3.960 -0.001 0.000 0.206 112 G HA3 0.161 4.120 3.960 -0.001 0.000 0.206 112 G C 0.386 175.425 174.900 0.231 0.000 0.995 112 G CA 0.052 45.260 45.100 0.181 0.000 0.651 112 G HN 1.467 nan 8.290 nan 0.000 0.511 113 A N 0.213 123.216 122.820 0.305 0.000 2.371 113 A HA 0.708 5.028 4.320 -0.001 0.000 0.257 113 A C 1.228 178.909 177.584 0.163 0.000 1.089 113 A CA 0.846 53.003 52.037 0.200 0.000 0.794 113 A CB 0.430 19.511 19.000 0.135 0.000 1.029 113 A HN 0.329 nan 8.150 nan 0.000 0.488 114 K N 0.278 120.777 120.400 0.166 0.000 2.243 114 K HA 0.045 4.364 4.320 -0.001 0.000 0.201 114 K C 0.615 177.316 176.600 0.168 0.000 1.051 114 K CA 1.041 57.453 56.287 0.208 0.000 0.970 114 K CB 0.149 32.884 32.500 0.392 0.000 0.755 114 K HN 0.641 nan 8.250 nan 0.000 0.465 115 K N 0.304 120.810 120.400 0.175 0.000 2.575 115 K HA 0.328 4.648 4.320 -0.001 0.000 0.279 115 K C -1.896 174.750 176.600 0.076 0.000 0.969 115 K CA -0.604 55.761 56.287 0.129 0.000 0.868 115 K CB 2.397 35.018 32.500 0.200 0.000 1.457 115 K HN -0.247 nan 8.250 nan 0.000 0.426 116 V N 3.215 123.170 119.914 0.069 0.000 2.709 116 V HA 0.484 4.604 4.120 -0.001 0.000 0.308 116 V C -0.903 175.216 176.094 0.041 0.000 1.062 116 V CA -0.927 61.392 62.300 0.032 0.000 0.901 116 V CB 1.713 33.591 31.823 0.092 0.000 1.003 116 V HN 0.692 nan 8.190 nan 0.000 0.425 117 L N 5.747 126.965 121.223 -0.009 0.000 2.318 117 L HA 0.629 4.969 4.340 -0.001 0.000 0.277 117 L C -0.767 176.103 176.870 -0.001 0.000 1.008 117 L CA -0.390 54.448 54.840 -0.003 0.000 0.846 117 L CB 0.974 43.000 42.059 -0.055 0.000 1.220 117 L HN 0.585 nan 8.230 nan 0.000 0.423 118 I N 3.771 124.373 120.570 0.053 0.000 2.416 118 I HA 0.095 4.264 4.170 -0.001 0.000 0.288 118 I C 1.137 177.314 176.117 0.100 0.000 1.051 118 I CA -0.197 61.151 61.300 0.080 0.000 1.375 118 I CB 1.556 39.617 38.000 0.102 0.000 1.407 118 I HN 0.607 nan 8.210 nan 0.000 0.516 119 T N 3.157 117.780 114.554 0.116 0.000 3.624 119 T HA 0.620 4.969 4.350 -0.001 0.000 0.231 119 T C 0.042 174.886 174.700 0.241 0.000 0.865 119 T CA -0.314 61.931 62.100 0.241 0.000 0.926 119 T CB -0.435 68.569 68.868 0.227 0.000 1.189 119 T HN 0.755 nan 8.240 nan 0.000 0.640 120 A N 0.881 123.810 122.820 0.181 0.000 2.522 120 A HA 0.727 5.047 4.320 -0.001 0.000 0.291 120 A C -3.017 174.617 177.584 0.083 0.000 1.039 120 A CA -1.520 50.573 52.037 0.094 0.000 0.643 120 A CB 0.242 19.266 19.000 0.039 0.000 1.310 120 A HN 0.233 nan 8.150 nan 0.000 0.436 121 P HA 0.270 nan 4.420 nan 0.000 0.321 121 P C -0.800 176.519 177.300 0.032 0.000 1.338 121 P CA 0.204 63.324 63.100 0.033 0.000 0.764 121 P CB 0.265 31.973 31.700 0.013 0.000 1.641 122 K N -0.707 119.707 120.400 0.023 0.000 2.468 122 K HA 0.599 4.919 4.320 -0.001 0.000 0.252 122 K C 0.247 176.856 176.600 0.014 0.000 0.932 122 K CA -0.147 56.149 56.287 0.015 0.000 0.794 122 K CB 1.494 34.004 32.500 0.016 0.000 1.241 122 K HN 0.837 nan 8.250 nan 0.000 0.428 123 G N 2.101 110.905 108.800 0.006 0.000 2.584 123 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.229 123 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.229 123 G C -0.837 174.062 174.900 -0.002 0.000 1.320 123 G CA -0.079 45.023 45.100 0.004 0.000 0.891 123 G HN 0.609 nan 8.290 nan 0.000 0.573 124 D N 0.843 121.243 120.400 -0.000 0.000 2.551 124 D HA 0.484 5.124 4.640 -0.001 0.000 0.223 124 D C 0.379 176.677 176.300 -0.005 0.000 1.144 124 D CA 0.052 54.048 54.000 -0.007 0.000 1.025 124 D CB -0.620 40.177 40.800 -0.005 0.000 1.085 124 D HN 0.532 nan 8.370 nan 0.000 0.506 125 I N 3.167 123.730 120.570 -0.012 0.000 2.439 125 I HA 0.286 4.456 4.170 -0.001 0.000 0.285 125 I C -2.066 174.018 176.117 -0.054 0.000 1.021 125 I CA -2.461 58.834 61.300 -0.007 0.000 1.091 125 I CB 2.086 40.095 38.000 0.016 0.000 1.242 125 I HN 0.069 nan 8.210 nan 0.000 0.439 126 P HA 0.012 nan 4.420 nan 0.000 0.260 126 P C -0.711 176.348 177.300 -0.403 0.000 1.185 126 P CA 0.378 63.338 63.100 -0.234 0.000 0.763 126 P CB 0.251 31.909 31.700 -0.069 0.000 0.776 127 T N 3.935 118.180 114.554 -0.514 0.000 2.824 127 T HA 0.492 4.841 4.350 -0.001 0.000 0.280 127 T C -0.626 173.716 174.700 -0.597 0.000 0.995 127 T CA -0.098 61.770 62.100 -0.387 0.000 1.009 127 T CB 0.348 69.110 68.868 -0.178 0.000 0.955 127 T HN 0.128 nan 8.240 nan 0.000 0.452 128 Y N 0.635 120.955 120.300 0.034 0.000 2.477 128 Y HA 0.598 5.147 4.550 -0.001 0.000 0.347 128 Y C -0.451 175.451 175.900 0.003 0.000 0.981 128 Y CA -1.215 56.899 58.100 0.023 0.000 1.033 128 Y CB 1.833 40.306 38.460 0.023 0.000 1.245 128 Y HN 0.306 nan 8.280 nan 0.000 0.455 129 V N 3.714 123.726 119.914 0.164 0.000 2.409 129 V HA 0.275 4.394 4.120 -0.001 0.000 0.290 129 V C -0.500 175.631 176.094 0.062 0.000 1.017 129 V CA -1.063 61.284 62.300 0.078 0.000 0.841 129 V CB 1.537 33.386 31.823 0.043 0.000 1.003 129 V HN 0.610 nan 8.190 nan 0.000 0.426 130 V N 5.062 124.992 119.914 0.026 0.000 2.557 130 V HA 0.338 4.457 4.120 -0.001 0.000 0.301 130 V C 1.528 177.631 176.094 0.015 0.000 1.026 130 V CA 1.947 64.252 62.300 0.007 0.000 1.137 130 V CB 0.337 32.144 31.823 -0.027 0.000 0.917 130 V HN 1.307 nan 8.190 nan 0.000 0.484 131 G N 3.362 112.174 108.800 0.021 0.000 2.194 131 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.236 131 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.236 131 G C 0.333 175.253 174.900 0.032 0.000 0.987 131 G CA 0.266 45.381 45.100 0.026 0.000 0.635 131 G HN 0.682 nan 8.290 nan 0.000 0.520 132 V N 0.138 120.074 119.914 0.038 0.000 3.054 132 V HA 0.262 4.381 4.120 -0.001 0.000 0.227 132 V C 1.336 177.464 176.094 0.056 0.000 1.252 132 V CA 1.803 64.126 62.300 0.038 0.000 1.279 132 V CB 0.432 32.270 31.823 0.024 0.000 1.118 132 V HN 0.746 nan 8.190 nan 0.000 0.504 133 N N -0.005 118.750 118.700 0.092 0.000 2.381 133 N HA 0.007 4.746 4.740 -0.001 0.000 0.257 133 N C 1.159 176.792 175.510 0.206 0.000 1.409 133 N CA 0.246 53.377 53.050 0.134 0.000 0.836 133 N CB 0.306 38.878 38.487 0.141 0.000 1.384 133 N HN 0.357 nan 8.380 nan 0.000 0.490 134 E N 1.092 121.367 120.200 0.124 0.000 2.268 134 E HA -0.190 4.159 4.350 -0.001 0.000 0.195 134 E C 0.653 177.248 176.600 -0.009 0.000 0.995 134 E CA 1.072 57.491 56.400 0.031 0.000 0.836 134 E CB -0.075 29.608 29.700 -0.028 0.000 0.763 134 E HN 0.364 nan 8.360 nan 0.000 0.491 135 E N 0.840 121.064 120.200 0.039 0.000 2.401 135 E HA -0.036 4.313 4.350 -0.001 0.000 0.199 135 E C 1.790 178.415 176.600 0.042 0.000 1.023 135 E CA 0.949 57.368 56.400 0.032 0.000 0.859 135 E CB -0.404 29.316 29.700 0.033 0.000 0.780 135 E HN 0.539 nan 8.360 nan 0.000 0.523 136 G N -0.387 108.470 108.800 0.094 0.000 2.880 136 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.209 136 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.209 136 G C 0.419 175.386 174.900 0.112 0.000 1.157 136 G CA -0.352 44.838 45.100 0.150 0.000 0.779 136 G HN 0.217 nan 8.290 nan 0.000 0.539 137 Y N 3.072 123.197 120.300 -0.291 0.000 2.597 137 Y HA 0.383 4.932 4.550 -0.001 0.000 0.336 137 Y C 0.458 176.260 175.900 -0.164 0.000 1.216 137 Y CA -0.112 57.685 58.100 -0.504 0.000 1.463 137 Y CB 0.755 38.735 38.460 -0.800 0.000 1.303 137 Y HN 0.045 nan 8.280 nan 0.000 0.576 138 T N 1.657 115.588 114.554 -1.038 0.000 2.909 138 T HA 0.167 4.517 4.350 -0.001 0.000 0.299 138 T C 0.276 174.378 174.700 -0.997 0.000 1.073 138 T CA -0.671 60.971 62.100 -0.765 0.000 0.999 138 T CB 1.121 69.793 68.868 -0.327 0.000 1.098 138 T HN 0.821 nan 8.240 nan 0.000 0.477 139 H N 2.476 121.138 119.070 -0.680 0.000 2.489 139 H HA 0.063 4.619 4.556 -0.001 0.000 0.295 139 H C 2.128 177.237 175.328 -0.366 0.000 1.082 139 H CA 2.116 57.873 56.048 -0.485 0.000 1.295 139 H CB -0.386 29.140 29.762 -0.393 0.000 1.380 139 H HN 0.821 nan 8.280 nan 0.000 0.548 140 A N 0.006 122.615 122.820 -0.351 0.000 2.070 140 A HA -0.104 4.216 4.320 -0.001 0.000 0.220 140 A C 0.755 178.200 177.584 -0.231 0.000 1.159 140 A CA 0.989 52.864 52.037 -0.270 0.000 0.656 140 A CB -0.146 18.757 19.000 -0.162 0.000 0.800 140 A HN 0.412 nan 8.150 nan 0.000 0.453 141 D N 0.866 121.138 120.400 -0.213 0.000 2.349 141 D HA 0.136 4.776 4.640 -0.001 0.000 0.266 141 D C 1.430 177.705 176.300 -0.042 0.000 1.293 141 D CA 0.984 54.952 54.000 -0.054 0.000 0.926 141 D CB 1.036 41.897 40.800 0.102 0.000 1.090 141 D HN 0.473 nan 8.370 nan 0.000 0.502 142 T N -0.066 114.464 114.554 -0.040 0.000 3.023 142 T HA 0.064 4.414 4.350 -0.001 0.000 0.266 142 T C 1.076 175.804 174.700 0.047 0.000 1.093 142 T CA 0.416 62.501 62.100 -0.024 0.000 1.129 142 T CB 0.353 69.210 68.868 -0.019 0.000 0.899 142 T HN 0.305 nan 8.240 nan 0.000 0.491 143 I N 2.039 122.652 120.570 0.072 0.000 2.534 143 I HA 0.534 4.703 4.170 -0.001 0.000 0.288 143 I C -0.825 175.366 176.117 0.123 0.000 1.077 143 I CA -1.438 59.920 61.300 0.096 0.000 1.051 143 I CB 2.306 40.356 38.000 0.084 0.000 1.234 143 I HN 0.243 nan 8.210 nan 0.000 0.425 144 I N 1.716 122.372 120.570 0.144 0.000 2.934 144 I HA 0.757 4.927 4.170 -0.001 0.000 0.306 144 I C -0.712 175.480 176.117 0.125 0.000 1.110 144 I CA -0.596 60.812 61.300 0.181 0.000 1.019 144 I CB 2.341 40.540 38.000 0.331 0.000 1.227 144 I HN 0.485 nan 8.210 nan 0.000 0.434 145 S N 2.016 117.777 115.700 0.102 0.000 2.482 145 S HA 0.386 4.856 4.470 -0.001 0.000 0.303 145 S C -0.066 174.594 174.600 0.101 0.000 1.091 145 S CA -0.589 57.660 58.200 0.082 0.000 1.057 145 S CB 1.362 64.588 63.200 0.043 0.000 1.031 145 S HN 0.791 nan 8.310 nan 0.000 0.485 146 N N 2.994 121.765 118.700 0.117 0.000 2.268 146 N HA 0.434 5.173 4.740 -0.001 0.000 0.204 146 N C 0.441 176.064 175.510 0.188 0.000 1.124 146 N CA 0.765 53.879 53.050 0.107 0.000 0.838 146 N CB -0.070 38.414 38.487 -0.005 0.000 0.994 146 N HN 1.023 nan 8.380 nan 0.000 0.489 147 A N -0.835 122.082 122.820 0.162 0.000 6.366 147 A HA -0.152 4.168 4.320 -0.001 0.000 0.248 147 A C 0.366 178.077 177.584 0.211 0.000 2.181 147 A CA 0.509 52.631 52.037 0.141 0.000 0.702 147 A CB -2.042 17.022 19.000 0.105 0.000 1.003 147 A HN 0.755 nan 8.150 nan 0.000 0.367 148 S N -1.467 114.298 115.700 0.110 0.000 2.730 148 S HA 0.510 4.979 4.470 -0.001 0.000 0.284 148 S C 1.539 176.157 174.600 0.031 0.000 1.153 148 S CA 0.241 58.434 58.200 -0.012 0.000 0.995 148 S CB 0.856 64.043 63.200 -0.020 0.000 1.058 148 S HN 2.410 nan 8.310 nan 0.000 0.552 149 C N -0.397 118.834 119.300 -0.114 0.000 2.429 149 C HA 0.011 4.471 4.460 -0.001 0.000 0.277 149 C C 2.505 177.557 174.990 0.103 0.000 1.262 149 C CA 1.129 60.217 59.018 0.118 0.000 1.733 149 C CB -2.256 25.597 27.740 0.187 0.000 2.010 149 C HN 0.887 nan 8.230 nan 0.000 0.483 150 T N 1.329 115.944 114.554 0.102 0.000 2.821 150 T HA -0.101 4.249 4.350 -0.001 0.000 0.267 150 T C 1.866 176.466 174.700 -0.166 0.000 1.046 150 T CA 2.254 64.296 62.100 -0.097 0.000 1.139 150 T CB -0.586 68.340 68.868 0.097 0.000 0.871 150 T HN 0.704 nan 8.240 nan 0.000 0.454 151 T N 2.100 116.617 114.554 -0.061 0.000 2.821 151 T HA -0.070 4.280 4.350 -0.001 0.000 0.267 151 T C 1.923 176.578 174.700 -0.074 0.000 1.046 151 T CA 1.135 63.196 62.100 -0.065 0.000 1.139 151 T CB -0.402 68.460 68.868 -0.011 0.000 0.871 151 T HN 0.368 nan 8.240 nan 0.000 0.454 152 N N 0.012 118.705 118.700 -0.011 0.000 2.381 152 N HA -0.036 4.704 4.740 -0.001 0.000 0.182 152 N C 1.914 177.380 175.510 -0.073 0.000 1.025 152 N CA 0.602 53.655 53.050 0.006 0.000 0.888 152 N CB -0.239 38.324 38.487 0.127 0.000 0.965 152 N HN 0.438 nan 8.380 nan 0.000 0.438 153 C N -0.821 118.347 119.300 -0.219 0.000 2.519 153 C HA 0.236 4.696 4.460 -0.001 0.000 0.281 153 C C 2.274 177.157 174.990 -0.178 0.000 1.331 153 C CA -0.046 58.802 59.018 -0.284 0.000 1.725 153 C CB -0.991 26.220 27.740 -0.881 0.000 2.079 153 C HN 0.381 nan 8.230 nan 0.000 0.496 154 L N 2.132 123.170 121.223 -0.308 0.000 2.034 154 L HA 0.229 4.569 4.340 -0.001 0.000 0.203 154 L C 2.835 179.333 176.870 -0.620 0.000 1.074 154 L CA 2.420 56.924 54.840 -0.561 0.000 0.748 154 L CB -1.155 40.672 42.059 -0.387 0.000 0.905 154 L HN 0.365 nan 8.230 nan 0.000 0.439 155 A N 0.077 122.707 122.820 -0.317 0.000 1.915 155 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 155 A C 0.010 177.493 177.584 -0.167 0.000 1.198 155 A CA 2.444 54.354 52.037 -0.210 0.000 0.647 155 A CB -2.178 16.759 19.000 -0.104 0.000 0.825 155 A HN 0.415 nan 8.150 nan 0.000 0.456 156 P HA -0.171 nan 4.420 nan 0.000 0.214 156 P C 1.460 178.796 177.300 0.060 0.000 1.163 156 P CA 1.637 64.735 63.100 -0.004 0.000 0.883 156 P CB -0.252 31.471 31.700 0.038 0.000 0.788 157 F N -2.369 117.558 119.950 -0.037 0.000 2.615 157 F HA 0.083 4.610 4.527 -0.000 0.000 0.297 157 F C 1.590 177.490 175.800 0.167 0.000 1.124 157 F CA 0.372 58.386 58.000 0.023 0.000 1.451 157 F CB -1.582 37.196 39.000 -0.369 0.000 1.103 157 F HN -0.302 nan 8.300 nan 0.000 0.569 158 V N 1.207 120.948 119.914 -0.289 0.000 2.548 158 V HA -0.214 3.905 4.120 -0.001 0.000 0.249 158 V C 2.678 178.779 176.094 0.012 0.000 1.055 158 V CA 2.006 64.213 62.300 -0.154 0.000 1.065 158 V CB -0.574 31.076 31.823 -0.288 0.000 0.681 158 V HN 0.443 nan 8.190 nan 0.000 0.462 159 K N -0.032 120.372 120.400 0.007 0.000 2.057 159 K HA -0.149 4.171 4.320 -0.001 0.000 0.207 159 K C 2.016 178.667 176.600 0.085 0.000 1.049 159 K CA 1.620 57.929 56.287 0.036 0.000 0.931 159 K CB -0.102 32.415 32.500 0.028 0.000 0.714 159 K HN 0.338 nan 8.250 nan 0.000 0.440 160 V N 1.717 121.733 119.914 0.171 0.000 2.358 160 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 160 V C 2.316 178.500 176.094 0.150 0.000 1.047 160 V CA 1.488 63.896 62.300 0.180 0.000 1.035 160 V CB -0.360 31.671 31.823 0.346 0.000 0.658 160 V HN 0.315 nan 8.190 nan 0.000 0.452 161 L N 0.020 121.410 121.223 0.277 0.000 2.046 161 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 161 L C 2.373 179.363 176.870 0.199 0.000 1.077 161 L CA 1.978 57.001 54.840 0.305 0.000 0.747 161 L CB -0.577 41.692 42.059 0.350 0.000 0.896 161 L HN 0.391 nan 8.230 nan 0.000 0.432 162 D N -0.521 119.947 120.400 0.114 0.000 2.117 162 D HA -0.186 4.454 4.640 -0.001 0.000 0.198 162 D C 2.276 178.586 176.300 0.016 0.000 0.982 162 D CA 1.223 55.261 54.000 0.064 0.000 0.828 162 D CB 0.137 40.959 40.800 0.037 0.000 0.967 162 D HN 0.277 nan 8.370 nan 0.000 0.464 163 Q N -0.500 119.292 119.800 -0.013 0.000 2.046 163 Q HA -0.128 4.212 4.340 -0.001 0.000 0.200 163 Q C 2.004 177.912 176.000 -0.154 0.000 0.975 163 Q CA 1.111 56.877 55.803 -0.062 0.000 0.836 163 Q CB 0.027 28.734 28.738 -0.052 0.000 0.896 163 Q HN 0.051 nan 8.270 nan 0.000 0.428 164 K N -0.546 119.683 120.400 -0.284 0.000 2.186 164 K HA -0.007 4.312 4.320 -0.001 0.000 0.202 164 K C 0.955 177.051 176.600 -0.841 0.000 1.052 164 K CA 1.014 56.898 56.287 -0.670 0.000 0.965 164 K CB 0.355 32.214 32.500 -1.068 0.000 0.746 164 K HN 0.101 nan 8.250 nan 0.000 0.457 165 F N -1.467 118.457 119.950 -0.043 0.000 2.834 165 F HA 0.357 4.884 4.527 -0.001 0.000 0.332 165 F C 0.424 176.213 175.800 -0.019 0.000 1.056 165 F CA -0.097 57.879 58.000 -0.039 0.000 1.178 165 F CB 0.773 39.740 39.000 -0.055 0.000 1.037 165 F HN -0.059 nan 8.300 nan 0.000 0.580 166 G N 2.675 111.557 108.800 0.137 0.000 3.429 166 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.605 166 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.605 166 G C -0.503 174.452 174.900 0.091 0.000 0.973 166 G CA -0.730 44.420 45.100 0.084 0.000 0.774 166 G HN 0.237 nan 8.290 nan 0.000 0.422 167 I N 3.254 123.868 120.570 0.073 0.000 2.396 167 I HA 0.201 4.370 4.170 -0.001 0.000 0.289 167 I C 1.770 177.908 176.117 0.035 0.000 1.056 167 I CA -0.587 60.747 61.300 0.057 0.000 1.365 167 I CB 0.803 38.832 38.000 0.049 0.000 1.407 167 I HN 0.476 nan 8.210 nan 0.000 0.509 168 I N 5.751 126.339 120.570 0.030 0.000 2.385 168 I HA -0.016 4.154 4.170 -0.001 0.000 0.244 168 I C 0.866 176.991 176.117 0.014 0.000 1.089 168 I CA 0.890 62.202 61.300 0.020 0.000 1.410 168 I CB -0.017 37.994 38.000 0.019 0.000 1.117 168 I HN 0.619 nan 8.210 nan 0.000 0.429 169 K N 0.550 120.959 120.400 0.014 0.000 2.642 169 K HA 0.598 4.918 4.320 -0.001 0.000 0.290 169 K C -1.138 175.468 176.600 0.010 0.000 1.006 169 K CA -0.631 55.661 56.287 0.009 0.000 0.869 169 K CB 1.913 34.416 32.500 0.006 0.000 1.499 169 K HN 0.075 nan 8.250 nan 0.000 0.403 170 G N -0.226 108.577 108.800 0.006 0.000 2.550 170 G HA2 0.540 4.499 3.960 -0.001 0.000 0.293 170 G HA3 0.540 4.499 3.960 -0.001 0.000 0.293 170 G C -1.771 173.131 174.900 0.003 0.000 1.402 170 G CA -0.205 44.900 45.100 0.009 0.000 0.784 170 G HN 0.673 nan 8.290 nan 0.000 0.482 171 T N -0.482 114.076 114.554 0.007 0.000 2.883 171 T HA 0.674 5.024 4.350 -0.001 0.000 0.301 171 T C -0.669 174.035 174.700 0.007 0.000 1.158 171 T CA -0.538 61.564 62.100 0.003 0.000 1.007 171 T CB 1.518 70.388 68.868 0.003 0.000 1.186 171 T HN 1.248 nan 8.240 nan 0.000 0.499 172 M N 2.160 121.762 119.600 0.003 0.000 2.593 172 M HA 0.676 5.155 4.480 -0.001 0.000 0.290 172 M C -1.897 174.409 176.300 0.011 0.000 1.244 172 M CA -0.342 54.964 55.300 0.009 0.000 0.857 172 M CB 1.559 34.160 32.600 0.001 0.000 1.738 172 M HN 0.574 nan 8.290 nan 0.000 0.461 173 T N 1.752 116.316 114.554 0.016 0.000 3.011 173 T HA 0.441 4.791 4.350 -0.001 0.000 0.303 173 T C -0.968 173.752 174.700 0.035 0.000 0.997 173 T CA -0.343 61.769 62.100 0.020 0.000 1.007 173 T CB 1.495 70.368 68.868 0.008 0.000 1.017 173 T HN 0.767 nan 8.240 nan 0.000 0.443 174 T N 2.359 116.953 114.554 0.066 0.000 2.758 174 T HA 0.434 4.784 4.350 -0.001 0.000 0.285 174 T C -0.146 174.617 174.700 0.105 0.000 0.981 174 T CA -0.356 61.814 62.100 0.116 0.000 0.965 174 T CB 0.443 69.449 68.868 0.230 0.000 0.927 174 T HN 0.476 nan 8.240 nan 0.000 0.448 175 T N 6.303 120.888 114.554 0.051 0.000 2.782 175 T HA 0.215 4.565 4.350 -0.001 0.000 0.298 175 T C -0.387 174.339 174.700 0.043 0.000 0.944 175 T CA -0.313 61.808 62.100 0.036 0.000 1.001 175 T CB -0.387 68.471 68.868 -0.017 0.000 0.932 175 T HN 0.555 nan 8.240 nan 0.000 0.524 176 H N 1.968 121.025 119.070 -0.022 0.000 2.472 176 H HA 0.429 4.985 4.556 -0.000 0.000 0.338 176 H C 0.134 175.427 175.328 -0.059 0.000 1.133 176 H CA -0.445 55.570 56.048 -0.055 0.000 1.216 176 H CB 1.476 31.234 29.762 -0.007 0.000 1.497 176 H HN 0.436 nan 8.280 nan 0.000 0.500 177 S N 2.906 118.581 115.700 -0.041 0.000 2.576 177 S HA 0.046 4.516 4.470 -0.001 0.000 0.272 177 S C -0.435 174.255 174.600 0.149 0.000 1.352 177 S CA -0.372 57.788 58.200 -0.068 0.000 1.021 177 S CB 0.027 63.072 63.200 -0.258 0.000 0.887 177 S HN 0.484 nan 8.310 nan 0.000 0.542 178 Y N 0.187 120.553 120.300 0.110 0.000 2.357 178 Y HA 0.578 5.128 4.550 -0.000 0.000 0.340 178 Y C 0.700 176.650 175.900 0.083 0.000 1.260 178 Y CA -0.968 57.181 58.100 0.081 0.000 1.425 178 Y CB -0.393 38.092 38.460 0.040 0.000 1.326 178 Y HN 0.599 nan 8.280 nan 0.000 0.580 179 T N -2.639 112.097 114.554 0.303 0.000 2.864 179 T HA 0.507 4.857 4.350 -0.001 0.000 0.289 179 T C 1.013 175.814 174.700 0.168 0.000 1.082 179 T CA -0.563 61.661 62.100 0.206 0.000 1.009 179 T CB 1.246 70.180 68.868 0.110 0.000 1.234 179 T HN 0.927 nan 8.240 nan 0.000 0.526 180 G N -0.343 108.530 108.800 0.123 0.000 2.527 180 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.219 180 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.219 180 G C 0.918 175.860 174.900 0.070 0.000 1.117 180 G CA 0.926 46.078 45.100 0.087 0.000 0.759 180 G HN 0.883 nan 8.290 nan 0.000 0.556 181 D N -0.640 119.807 120.400 0.078 0.000 2.317 181 D HA 0.027 4.667 4.640 -0.001 0.000 0.211 181 D C 1.502 177.902 176.300 0.167 0.000 0.966 181 D CA 0.270 54.332 54.000 0.103 0.000 0.876 181 D CB 0.128 40.987 40.800 0.099 0.000 0.927 181 D HN 0.362 nan 8.370 nan 0.000 0.519 182 Q N -0.010 119.847 119.800 0.096 0.000 2.212 182 Q HA 0.364 4.704 4.340 -0.001 0.000 0.238 182 Q C -0.196 175.828 176.000 0.040 0.000 0.955 182 Q CA -0.747 55.087 55.803 0.052 0.000 0.906 182 Q CB 1.133 29.873 28.738 0.003 0.000 1.215 182 Q HN -0.020 nan 8.270 nan 0.000 0.478 183 R N 1.192 121.702 120.500 0.017 0.000 2.428 183 R HA 0.134 4.474 4.340 -0.001 0.000 0.294 183 R C 0.777 177.039 176.300 -0.063 0.000 1.000 183 R CA -0.392 55.708 56.100 0.000 0.000 0.960 183 R CB 0.847 31.163 30.300 0.027 0.000 1.076 183 R HN 0.570 nan 8.270 nan 0.000 0.475 184 L N 2.471 123.653 121.223 -0.069 0.000 1.994 184 L HA 0.019 4.359 4.340 -0.001 0.000 0.208 184 L C 0.342 177.164 176.870 -0.080 0.000 1.071 184 L CA 2.009 56.788 54.840 -0.102 0.000 0.745 184 L CB -0.046 41.969 42.059 -0.072 0.000 0.892 184 L HN 0.428 nan 8.230 nan 0.000 0.431 185 L N -0.395 120.799 121.223 -0.048 0.000 2.341 185 L HA 0.322 4.662 4.340 -0.001 0.000 0.267 185 L C -0.700 176.156 176.870 -0.023 0.000 1.009 185 L CA -1.335 53.484 54.840 -0.035 0.000 0.819 185 L CB 1.454 43.497 42.059 -0.026 0.000 1.323 185 L HN -0.128 nan 8.230 nan 0.000 0.425 186 D N 2.380 122.769 120.400 -0.020 0.000 2.793 186 D HA 0.270 4.910 4.640 -0.001 0.000 0.230 186 D C -0.131 176.168 176.300 -0.002 0.000 1.139 186 D CA 0.843 54.837 54.000 -0.011 0.000 0.838 186 D CB 0.487 41.281 40.800 -0.010 0.000 1.149 186 D HN 0.644 nan 8.370 nan 0.000 0.526 187 A N 2.008 124.834 122.820 0.010 0.000 2.599 187 A HA 0.597 4.917 4.320 -0.001 0.000 0.290 187 A C 0.244 177.852 177.584 0.040 0.000 1.101 187 A CA -0.754 51.294 52.037 0.018 0.000 0.674 187 A CB 1.136 20.144 19.000 0.014 0.000 1.277 187 A HN 0.335 nan 8.150 nan 0.000 0.419 191 R N 1.626 122.198 120.500 0.119 0.000 2.105 191 R HA -0.083 4.256 4.340 -0.001 0.000 0.239 191 R C 0.092 176.514 176.300 0.202 0.000 1.135 191 R CA 1.466 57.640 56.100 0.124 0.000 0.967 191 R CB 0.030 30.353 30.300 0.040 0.000 0.861 191 R HN 0.228 nan 8.270 nan 0.000 0.442 192 D N 1.098 121.750 120.400 0.419 0.000 2.347 192 D HA 0.081 4.720 4.640 -0.001 0.000 0.235 192 D C 0.958 177.238 176.300 -0.034 0.000 1.149 192 D CA -0.271 53.779 54.000 0.084 0.000 0.850 192 D CB 1.142 41.903 40.800 -0.066 0.000 1.061 192 D HN 0.180 nan 8.370 nan 0.000 0.487 193 L N 3.519 124.736 121.223 -0.011 0.000 2.450 193 L HA -0.081 4.259 4.340 -0.001 0.000 0.224 193 L C 2.293 179.126 176.870 -0.062 0.000 1.149 193 L CA 0.629 55.456 54.840 -0.021 0.000 0.816 193 L CB -0.058 41.997 42.059 -0.007 0.000 0.932 193 L HN 0.294 nan 8.230 nan 0.000 0.449 194 R N -0.332 120.107 120.500 -0.101 0.000 2.128 194 R HA 0.059 4.399 4.340 -0.001 0.000 0.211 194 R C 1.959 178.165 176.300 -0.157 0.000 1.067 194 R CA 0.223 56.263 56.100 -0.101 0.000 1.010 194 R CB -0.051 30.201 30.300 -0.080 0.000 0.922 194 R HN 0.273 nan 8.270 nan 0.000 0.457 195 R N 0.789 121.110 120.500 -0.299 0.000 2.339 195 R HA 0.077 4.416 4.340 -0.001 0.000 0.199 195 R C 1.645 177.739 176.300 -0.343 0.000 1.018 195 R CA 0.581 56.430 56.100 -0.418 0.000 1.036 195 R CB 0.078 29.875 30.300 -0.838 0.000 0.899 195 R HN 0.154 nan 8.270 nan 0.000 0.473 196 A N 0.914 123.613 122.820 -0.202 0.000 2.072 196 A HA 0.029 4.349 4.320 -0.001 0.000 0.216 196 A C 0.634 178.197 177.584 -0.033 0.000 1.156 196 A CA 0.283 52.298 52.037 -0.037 0.000 0.701 196 A CB 0.191 19.202 19.000 0.018 0.000 0.816 196 A HN 0.007 nan 8.150 nan 0.000 0.458 197 R N 0.292 120.756 120.500 -0.059 0.000 2.490 197 R HA 0.433 4.772 4.340 -0.001 0.000 0.280 197 R C 0.270 176.541 176.300 -0.049 0.000 1.077 197 R CA 0.171 56.245 56.100 -0.044 0.000 1.065 197 R CB -0.214 30.062 30.300 -0.041 0.000 1.003 197 R HN 0.235 nan 8.270 nan 0.000 0.470 198 A N 2.451 125.245 122.820 -0.043 0.000 2.547 198 A HA 0.061 4.380 4.320 -0.001 0.000 0.269 198 A C 1.530 179.070 177.584 -0.073 0.000 1.041 198 A CA 0.827 52.829 52.037 -0.058 0.000 0.855 198 A CB -0.349 18.623 19.000 -0.045 0.000 0.934 198 A HN 0.860 nan 8.150 nan 0.000 0.521 199 A N 2.273 125.023 122.820 -0.117 0.000 1.940 199 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 199 A C 1.914 179.422 177.584 -0.126 0.000 1.176 199 A CA 2.001 53.955 52.037 -0.139 0.000 0.631 199 A CB -0.702 18.145 19.000 -0.256 0.000 0.814 199 A HN 0.967 nan 8.150 nan 0.000 0.446 200 C N -0.819 118.374 119.300 -0.178 0.000 2.626 200 C HA 0.345 4.805 4.460 -0.001 0.000 0.266 200 C C 1.856 176.847 174.990 0.003 0.000 1.317 200 C CA 0.095 59.075 59.018 -0.062 0.000 1.716 200 C CB -1.455 26.232 27.740 -0.089 0.000 1.819 200 C HN 0.578 nan 8.230 nan 0.000 0.578 201 L N -0.074 121.141 121.223 -0.013 0.000 2.731 201 L HA 0.243 4.583 4.340 -0.001 0.000 0.240 201 L C -0.091 176.784 176.870 0.009 0.000 1.120 201 L CA 0.463 55.303 54.840 0.000 0.000 0.913 201 L CB -0.249 41.803 42.059 -0.012 0.000 1.213 201 L HN 0.309 nan 8.230 nan 0.000 0.515 202 N N -0.590 118.118 118.700 0.012 0.000 2.405 202 N HA 0.521 5.260 4.740 -0.001 0.000 0.285 202 N C -1.062 174.465 175.510 0.029 0.000 1.262 202 N CA -0.595 52.464 53.050 0.015 0.000 0.773 202 N CB 2.398 40.884 38.487 -0.001 0.000 1.490 202 N HN -0.098 nan 8.380 nan 0.000 0.486 203 I N 1.470 122.054 120.570 0.023 0.000 2.307 203 I HA 0.270 4.440 4.170 -0.001 0.000 0.289 203 I C -0.821 175.304 176.117 0.014 0.000 1.021 203 I CA -0.672 60.644 61.300 0.028 0.000 1.224 203 I CB 0.914 38.927 38.000 0.023 0.000 1.376 203 I HN 0.135 nan 8.210 nan 0.000 0.470 204 V N 9.109 129.031 119.914 0.014 0.000 2.294 204 V HA 0.285 4.405 4.120 -0.001 0.000 0.272 204 V C -2.240 173.846 176.094 -0.014 0.000 1.027 204 V CA -1.799 60.495 62.300 -0.009 0.000 0.823 204 V CB 0.866 32.675 31.823 -0.022 0.000 1.030 204 V HN 0.536 nan 8.190 nan 0.000 0.457 205 P HA 0.416 nan 4.420 nan 0.000 0.275 205 P C -0.010 177.270 177.300 -0.034 0.000 1.227 205 P CA 0.423 63.512 63.100 -0.017 0.000 0.781 205 P CB 1.112 32.804 31.700 -0.013 0.000 0.906 206 T N 0.189 114.721 114.554 -0.035 0.000 2.637 206 T HA 0.524 4.873 4.350 -0.001 0.000 0.303 206 T C -0.834 173.847 174.700 -0.032 0.000 1.288 206 T CA -0.376 61.697 62.100 -0.045 0.000 1.040 206 T CB 0.537 69.363 68.868 -0.070 0.000 1.644 206 T HN 0.348 nan 8.240 nan 0.000 0.480 207 S N -0.251 115.429 115.700 -0.035 0.000 2.747 207 S HA 0.804 5.273 4.470 -0.001 0.000 0.300 207 S C -0.767 173.811 174.600 -0.036 0.000 1.121 207 S CA -0.051 58.132 58.200 -0.028 0.000 0.995 207 S CB 1.678 64.865 63.200 -0.022 0.000 1.113 207 S HN 1.014 nan 8.310 nan 0.000 0.547 208 T N 0.328 114.866 114.554 -0.027 0.000 4.206 208 T HA 0.303 4.653 4.350 -0.001 0.000 0.333 208 T C 0.125 174.817 174.700 -0.014 0.000 0.757 208 T CA -0.060 62.029 62.100 -0.019 0.000 0.935 208 T CB -0.705 68.161 68.868 -0.002 0.000 1.233 208 T HN 1.204 nan 8.240 nan 0.000 0.454 209 G N 2.080 110.871 108.800 -0.015 0.000 3.332 209 G HA2 0.434 4.394 3.960 -0.001 0.000 0.242 209 G HA3 0.434 4.394 3.960 -0.001 0.000 0.242 209 G C 1.316 176.206 174.900 -0.017 0.000 1.276 209 G CA 0.527 45.618 45.100 -0.014 0.000 0.988 209 G HN 0.947 nan 8.290 nan 0.000 0.517 210 A N 1.228 124.037 122.820 -0.018 0.000 1.832 210 A HA 0.313 4.632 4.320 -0.001 0.000 0.214 210 A C 2.817 180.375 177.584 -0.044 0.000 1.204 210 A CA 1.904 53.921 52.037 -0.034 0.000 0.606 210 A CB -0.956 18.021 19.000 -0.039 0.000 0.849 210 A HN 0.762 nan 8.150 nan 0.000 0.445 211 A N 0.357 123.155 122.820 -0.037 0.000 1.884 211 A HA -0.281 4.039 4.320 -0.001 0.000 0.219 211 A C 2.054 179.617 177.584 -0.035 0.000 1.197 211 A CA 2.415 54.429 52.037 -0.038 0.000 0.637 211 A CB -0.656 18.327 19.000 -0.027 0.000 0.827 211 A HN 0.586 nan 8.150 nan 0.000 0.450 212 K N -0.223 120.161 120.400 -0.028 0.000 2.288 212 K HA 0.227 4.546 4.320 -0.001 0.000 0.201 212 K C 2.087 178.670 176.600 -0.027 0.000 1.048 212 K CA 0.874 57.146 56.287 -0.025 0.000 0.956 212 K CB -0.243 32.245 32.500 -0.019 0.000 0.746 212 K HN 0.448 nan 8.250 nan 0.000 0.461 213 A N 1.098 123.900 122.820 -0.030 0.000 1.843 213 A HA -0.064 4.255 4.320 -0.001 0.000 0.213 213 A C 2.353 179.913 177.584 -0.041 0.000 1.202 213 A CA 1.009 53.026 52.037 -0.033 0.000 0.607 213 A CB -0.802 18.182 19.000 -0.026 0.000 0.847 213 A HN 0.024 nan 8.150 nan 0.000 0.445 214 V N 0.427 120.310 119.914 -0.051 0.000 2.313 214 V HA -0.386 3.733 4.120 -0.001 0.000 0.253 214 V C 3.001 179.065 176.094 -0.049 0.000 1.070 214 V CA 2.286 64.547 62.300 -0.064 0.000 1.057 214 V CB -1.366 30.404 31.823 -0.089 0.000 0.653 214 V HN 0.629 nan 8.190 nan 0.000 0.450 215 A N -0.790 122.006 122.820 -0.041 0.000 2.019 215 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 215 A C 2.206 179.771 177.584 -0.032 0.000 1.164 215 A CA 1.720 53.737 52.037 -0.033 0.000 0.644 215 A CB -0.466 18.518 19.000 -0.027 0.000 0.805 215 A HN 0.543 nan 8.150 nan 0.000 0.449 216 L N -0.278 120.922 121.223 -0.039 0.000 2.093 216 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 216 L C 2.432 179.272 176.870 -0.050 0.000 1.085 216 L CA 1.643 56.454 54.840 -0.048 0.000 0.755 216 L CB -0.346 41.678 42.059 -0.059 0.000 0.904 216 L HN 0.470 nan 8.230 nan 0.000 0.435 217 V N -4.037 115.853 119.914 -0.040 0.000 3.590 217 V HA 0.125 4.245 4.120 -0.001 0.000 0.265 217 V C 0.927 177.016 176.094 -0.009 0.000 1.239 217 V CA 0.205 62.492 62.300 -0.021 0.000 1.117 217 V CB 0.075 31.892 31.823 -0.011 0.000 0.818 217 V HN 0.219 nan 8.190 nan 0.000 0.451 218 L N 0.858 122.069 121.223 -0.019 0.000 2.502 218 L HA 0.422 4.762 4.340 -0.001 0.000 0.249 218 L C -1.896 174.965 176.870 -0.015 0.000 1.446 218 L CA -1.341 53.490 54.840 -0.015 0.000 0.887 218 L CB 1.770 43.815 42.059 -0.024 0.000 1.126 218 L HN 0.041 nan 8.230 nan 0.000 0.509 219 P HA -0.211 nan 4.420 nan 0.000 0.218 219 P C 1.194 178.488 177.300 -0.009 0.000 1.147 219 P CA 1.284 64.377 63.100 -0.011 0.000 0.827 219 P CB 0.216 31.912 31.700 -0.007 0.000 0.778 220 N N -1.280 117.416 118.700 -0.006 0.000 2.520 220 N HA -0.070 4.670 4.740 -0.001 0.000 0.185 220 N C 1.118 176.625 175.510 -0.005 0.000 1.068 220 N CA 0.606 53.654 53.050 -0.003 0.000 0.911 220 N CB -0.613 37.873 38.487 -0.000 0.000 0.961 220 N HN 0.075 nan 8.380 nan 0.000 0.446 221 L N -0.003 121.214 121.223 -0.010 0.000 2.628 221 L HA 0.190 4.530 4.340 -0.001 0.000 0.229 221 L C 0.520 177.381 176.870 -0.014 0.000 1.137 221 L CA -0.058 54.774 54.840 -0.013 0.000 0.909 221 L CB -0.049 41.997 42.059 -0.023 0.000 1.137 221 L HN 0.007 nan 8.230 nan 0.000 0.470 222 K N 0.453 120.845 120.400 -0.013 0.000 2.511 222 K HA 0.101 4.421 4.320 -0.001 0.000 0.280 222 K C 1.292 177.886 176.600 -0.010 0.000 1.008 222 K CA 0.977 57.256 56.287 -0.013 0.000 1.050 222 K CB 0.180 32.673 32.500 -0.012 0.000 0.889 222 K HN 0.251 nan 8.250 nan 0.000 0.484 223 G N 3.558 112.351 108.800 -0.012 0.000 2.196 223 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.268 223 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.268 223 G C 0.641 175.536 174.900 -0.007 0.000 0.975 223 G CA 0.937 46.032 45.100 -0.009 0.000 0.648 223 G HN 0.760 nan 8.290 nan 0.000 0.538 224 K N -0.876 119.519 120.400 -0.009 0.000 2.356 224 K HA 0.420 4.740 4.320 -0.001 0.000 0.195 224 K C 0.920 177.515 176.600 -0.008 0.000 1.037 224 K CA 0.354 56.638 56.287 -0.006 0.000 1.014 224 K CB 0.368 32.867 32.500 -0.003 0.000 0.815 224 K HN 0.419 nan 8.250 nan 0.000 0.507 225 L N 0.115 121.329 121.223 -0.014 0.000 2.333 225 L HA 0.444 4.783 4.340 -0.001 0.000 0.263 225 L C -0.658 176.202 176.870 -0.016 0.000 1.014 225 L CA -1.179 53.651 54.840 -0.016 0.000 0.820 225 L CB 1.732 43.773 42.059 -0.028 0.000 1.352 225 L HN -0.093 nan 8.230 nan 0.000 0.421 226 N N -0.636 118.056 118.700 -0.014 0.000 3.046 226 N HA 0.818 5.558 4.740 -0.001 0.000 0.243 226 N C -1.142 174.362 175.510 -0.010 0.000 1.452 226 N CA 0.209 53.251 53.050 -0.012 0.000 0.882 226 N CB 2.545 41.026 38.487 -0.009 0.000 1.425 226 N HN 0.870 nan 8.380 nan 0.000 0.517 227 G N -0.481 108.314 108.800 -0.008 0.000 2.340 227 G HA2 0.538 4.497 3.960 -0.001 0.000 0.299 227 G HA3 0.538 4.497 3.960 -0.001 0.000 0.299 227 G C -1.796 173.102 174.900 -0.003 0.000 1.291 227 G CA -0.024 45.074 45.100 -0.004 0.000 0.841 227 G HN 0.845 nan 8.290 nan 0.000 0.500 228 I N -3.019 117.553 120.570 0.002 0.000 3.352 228 I HA 0.992 5.161 4.170 -0.001 0.000 0.316 228 I C -0.199 175.926 176.117 0.013 0.000 1.214 228 I CA -1.613 59.689 61.300 0.002 0.000 0.934 228 I CB 1.588 39.588 38.000 -0.001 0.000 1.310 228 I HN 1.429 nan 8.210 nan 0.000 0.475 229 A N 2.064 124.888 122.820 0.007 0.000 2.386 229 A HA 0.909 5.229 4.320 -0.001 0.000 0.311 229 A C -1.266 176.328 177.584 0.016 0.000 1.068 229 A CA -0.578 51.472 52.037 0.022 0.000 0.743 229 A CB 1.265 20.264 19.000 -0.002 0.000 1.258 229 A HN 0.747 nan 8.150 nan 0.000 0.429 230 L N 3.382 124.627 121.223 0.038 0.000 2.318 230 L HA 0.411 4.751 4.340 -0.001 0.000 0.277 230 L C -0.160 176.744 176.870 0.058 0.000 1.008 230 L CA -0.799 54.060 54.840 0.032 0.000 0.846 230 L CB 1.161 43.236 42.059 0.028 0.000 1.220 230 L HN 0.651 nan 8.230 nan 0.000 0.423 231 R N 2.727 123.255 120.500 0.046 0.000 2.390 231 R HA 0.518 4.857 4.340 -0.001 0.000 0.291 231 R C -0.310 176.046 176.300 0.094 0.000 1.070 231 R CA -0.284 55.866 56.100 0.083 0.000 1.014 231 R CB 1.642 31.977 30.300 0.058 0.000 1.007 231 R HN 0.452 nan 8.270 nan 0.000 0.466 232 V N 0.035 120.022 119.914 0.121 0.000 3.074 232 V HA 0.525 4.644 4.120 -0.001 0.000 0.314 232 V C -2.416 173.792 176.094 0.191 0.000 1.117 232 V CA -2.704 59.666 62.300 0.118 0.000 1.014 232 V CB 2.341 34.209 31.823 0.075 0.000 1.057 232 V HN 0.446 nan 8.190 nan 0.000 0.438 233 P HA 0.165 nan 4.420 nan 0.000 0.251 233 P C -0.136 177.274 177.300 0.184 0.000 1.624 233 P CA 0.637 63.923 63.100 0.310 0.000 0.907 233 P CB -0.982 30.831 31.700 0.189 0.000 1.867 234 T N -3.547 110.968 114.554 -0.064 0.000 2.876 234 T HA 0.427 4.776 4.350 -0.001 0.000 0.289 234 T C -2.261 171.989 174.700 -0.750 0.000 1.014 234 T CA -2.459 59.506 62.100 -0.224 0.000 0.986 234 T CB 2.529 71.323 68.868 -0.123 0.000 1.021 234 T HN -0.174 nan 8.240 nan 0.000 0.458 235 P HA 0.092 nan 4.420 nan 0.000 0.231 235 P C -0.019 177.032 177.300 -0.415 0.000 1.168 235 P CA 0.580 63.213 63.100 -0.778 0.000 0.779 235 P CB 0.105 31.653 31.700 -0.253 0.000 0.844 236 N N -1.554 116.975 118.700 -0.284 0.000 2.815 236 N HA 0.320 5.060 4.740 -0.001 0.000 0.253 236 N C -1.972 173.440 175.510 -0.164 0.000 1.202 236 N CA -0.351 52.590 53.050 -0.183 0.000 0.925 236 N CB 1.134 39.562 38.487 -0.098 0.000 1.622 236 N HN -0.269 nan 8.380 nan 0.000 0.497 237 V N 0.524 120.322 119.914 -0.193 0.000 3.231 237 V HA -0.059 4.061 4.120 -0.001 0.000 0.466 237 V C -0.700 175.210 176.094 -0.307 0.000 0.682 237 V CA 0.139 62.327 62.300 -0.185 0.000 2.006 237 V CB -1.266 30.537 31.823 -0.034 0.000 2.469 237 V HN 0.820 nan 8.190 nan 0.000 0.497 238 S N 2.441 117.779 115.700 -0.604 0.000 2.709 238 S HA 0.936 5.406 4.470 -0.001 0.000 0.302 238 S C -0.607 173.728 174.600 -0.442 0.000 1.127 238 S CA -0.388 57.384 58.200 -0.713 0.000 0.905 238 S CB 2.590 64.993 63.200 -1.329 0.000 1.151 238 S HN 1.606 nan 8.310 nan 0.000 0.510 239 V N 1.875 121.662 119.914 -0.213 0.000 2.777 239 V HA 0.642 4.762 4.120 -0.001 0.000 0.306 239 V C -1.296 174.797 176.094 -0.002 0.000 1.112 239 V CA -0.664 61.525 62.300 -0.186 0.000 0.917 239 V CB 1.736 33.092 31.823 -0.779 0.000 1.018 239 V HN 0.840 nan 8.190 nan 0.000 0.426 240 V N 2.685 122.634 119.914 0.058 0.000 2.472 240 V HA 0.764 4.884 4.120 -0.001 0.000 0.290 240 V C -0.525 175.544 176.094 -0.041 0.000 1.037 240 V CA -0.333 61.997 62.300 0.050 0.000 0.908 240 V CB 1.690 33.558 31.823 0.075 0.000 0.985 240 V HN 0.899 nan 8.190 nan 0.000 0.454 241 D N 3.958 124.347 120.400 -0.017 0.000 2.453 241 D HA 0.479 5.118 4.640 -0.001 0.000 0.238 241 D C -1.044 175.274 176.300 0.029 0.000 1.088 241 D CA -0.266 53.716 54.000 -0.030 0.000 0.854 241 D CB 1.561 42.330 40.800 -0.051 0.000 1.076 241 D HN 0.734 nan 8.370 nan 0.000 0.533 242 L N 4.487 125.758 121.223 0.079 0.000 2.296 242 L HA 0.610 4.949 4.340 -0.001 0.000 0.286 242 L C -1.487 175.435 176.870 0.086 0.000 1.023 242 L CA -0.595 54.312 54.840 0.111 0.000 0.812 242 L CB 1.760 43.965 42.059 0.243 0.000 1.223 242 L HN 0.190 nan 8.230 nan 0.000 0.421 243 V N 6.052 125.998 119.914 0.054 0.000 2.407 243 V HA 0.683 4.802 4.120 -0.001 0.000 0.291 243 V C -0.519 175.596 176.094 0.035 0.000 1.018 243 V CA -0.479 61.843 62.300 0.037 0.000 0.842 243 V CB 1.687 33.520 31.823 0.017 0.000 0.996 243 V HN 0.675 nan 8.190 nan 0.000 0.426 244 V N 2.189 122.125 119.914 0.037 0.000 2.876 244 V HA 0.684 4.804 4.120 -0.001 0.000 0.312 244 V C -0.714 175.388 176.094 0.014 0.000 1.085 244 V CA -0.833 61.485 62.300 0.031 0.000 0.945 244 V CB 1.886 33.740 31.823 0.052 0.000 1.017 244 V HN 0.871 nan 8.190 nan 0.000 0.428 245 Q N 2.111 121.918 119.800 0.012 0.000 2.290 245 Q HA 0.715 5.055 4.340 -0.001 0.000 0.259 245 Q C -0.676 175.333 176.000 0.014 0.000 0.941 245 Q CA -0.633 55.173 55.803 0.004 0.000 0.912 245 Q CB 1.951 30.693 28.738 0.006 0.000 1.244 245 Q HN 1.151 nan 8.270 nan 0.000 0.441 246 V N 0.976 120.894 119.914 0.007 0.000 2.994 246 V HA 0.499 4.619 4.120 -0.001 0.000 0.318 246 V C 0.583 176.701 176.094 0.040 0.000 1.085 246 V CA -0.101 62.221 62.300 0.037 0.000 0.998 246 V CB 1.637 33.480 31.823 0.034 0.000 1.063 246 V HN 0.921 nan 8.190 nan 0.000 0.447 247 S N 0.417 116.155 115.700 0.065 0.000 2.425 247 S HA 0.147 4.617 4.470 -0.001 0.000 0.225 247 S C 0.757 175.397 174.600 0.065 0.000 1.024 247 S CA 0.326 58.558 58.200 0.053 0.000 0.951 247 S CB -0.347 62.883 63.200 0.049 0.000 0.796 247 S HN 0.753 nan 8.310 nan 0.000 0.498 248 K N 2.248 122.714 120.400 0.111 0.000 2.262 248 K HA 0.291 4.611 4.320 -0.001 0.000 0.282 248 K C -0.550 176.107 176.600 0.094 0.000 1.066 248 K CA -0.238 56.128 56.287 0.131 0.000 0.901 248 K CB 0.748 33.377 32.500 0.214 0.000 1.089 248 K HN 0.156 nan 8.250 nan 0.000 0.476 249 K N 1.445 121.881 120.400 0.061 0.000 2.518 249 K HA -0.031 4.288 4.320 -0.001 0.000 0.276 249 K C 0.444 177.057 176.600 0.022 0.000 0.974 249 K CA 0.743 57.049 56.287 0.032 0.000 0.986 249 K CB 0.643 33.175 32.500 0.052 0.000 0.901 249 K HN 0.549 nan 8.250 nan 0.000 0.497 250 T N 1.019 115.547 114.554 -0.044 0.000 2.653 250 T HA 0.636 4.985 4.350 -0.001 0.000 0.306 250 T C -1.972 172.720 174.700 -0.013 0.000 1.426 250 T CA -0.872 61.150 62.100 -0.131 0.000 1.008 250 T CB 0.526 69.049 68.868 -0.576 0.000 1.692 250 T HN 0.436 nan 8.240 nan 0.000 0.483 251 F N -0.709 119.158 119.950 -0.139 0.000 2.643 251 F HA 0.881 5.408 4.527 -0.001 0.000 0.314 251 F C 1.080 176.815 175.800 -0.107 0.000 1.096 251 F CA -0.721 57.220 58.000 -0.098 0.000 0.953 251 F CB 0.408 39.379 39.000 -0.049 0.000 1.345 251 F HN 0.653 nan 8.300 nan 0.000 0.468 252 A N 0.495 123.353 122.820 0.063 0.000 1.873 252 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 252 A C 1.760 179.325 177.584 -0.032 0.000 1.193 252 A CA 2.417 54.448 52.037 -0.010 0.000 0.629 252 A CB -1.071 17.958 19.000 0.048 0.000 0.826 252 A HN 0.914 nan 8.150 nan 0.000 0.447 253 E N -0.497 119.771 120.200 0.114 0.000 2.153 253 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 253 E C 1.922 178.473 176.600 -0.081 0.000 0.988 253 E CA 1.256 57.712 56.400 0.093 0.000 0.811 253 E CB -0.192 29.655 29.700 0.244 0.000 0.746 253 E HN 0.837 nan 8.360 nan 0.000 0.466 254 E N 0.341 120.253 120.200 -0.480 0.000 2.051 254 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 254 E C 1.926 178.351 176.600 -0.291 0.000 0.991 254 E CA 1.160 57.215 56.400 -0.574 0.000 0.799 254 E CB 0.107 29.074 29.700 -1.222 0.000 0.748 254 E HN 0.085 nan 8.360 nan 0.000 0.449 255 V N 1.544 121.237 119.914 -0.368 0.000 2.255 255 V HA -0.328 3.792 4.120 -0.001 0.000 0.247 255 V C 1.941 177.805 176.094 -0.383 0.000 1.051 255 V CA 2.349 64.431 62.300 -0.363 0.000 1.018 255 V CB -0.794 30.791 31.823 -0.397 0.000 0.641 255 V HN 0.369 nan 8.190 nan 0.000 0.445 256 N N -0.029 118.583 118.700 -0.148 0.000 2.104 256 N HA -0.207 4.533 4.740 -0.001 0.000 0.190 256 N C 1.939 177.456 175.510 0.012 0.000 1.024 256 N CA 1.268 54.340 53.050 0.036 0.000 0.853 256 N CB -0.315 38.218 38.487 0.076 0.000 1.008 256 N HN 0.510 nan 8.380 nan 0.000 0.424 257 A N 1.394 124.192 122.820 -0.036 0.000 1.865 257 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 257 A C 2.377 179.940 177.584 -0.034 0.000 1.191 257 A CA 1.924 53.954 52.037 -0.012 0.000 0.623 257 A CB -1.179 17.809 19.000 -0.020 0.000 0.826 257 A HN 0.359 nan 8.150 nan 0.000 0.444 258 A N -1.195 121.554 122.820 -0.118 0.000 1.958 258 A HA -0.114 4.205 4.320 -0.001 0.000 0.221 258 A C 1.930 179.473 177.584 -0.068 0.000 1.178 258 A CA 1.959 53.906 52.037 -0.148 0.000 0.642 258 A CB -0.798 18.066 19.000 -0.228 0.000 0.816 258 A HN 0.480 nan 8.150 nan 0.000 0.453 259 F N -0.249 119.735 119.950 0.056 0.000 2.146 259 F HA -0.049 4.478 4.527 -0.001 0.000 0.298 259 F C 2.534 178.357 175.800 0.039 0.000 1.096 259 F CA 1.161 59.191 58.000 0.049 0.000 1.275 259 F CB -0.716 38.297 39.000 0.023 0.000 1.008 259 F HN 0.148 nan 8.300 nan 0.000 0.480 260 R N 0.360 120.987 120.500 0.211 0.000 2.096 260 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 260 R C 2.009 178.367 176.300 0.098 0.000 1.127 260 R CA 1.608 57.789 56.100 0.134 0.000 0.968 260 R CB -0.649 29.710 30.300 0.098 0.000 0.861 260 R HN 0.387 nan 8.270 nan 0.000 0.440 261 E N 0.323 120.567 120.200 0.073 0.000 2.058 261 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 261 E C 2.115 178.750 176.600 0.059 0.000 0.997 261 E CA 1.618 58.046 56.400 0.047 0.000 0.801 261 E CB 0.023 29.732 29.700 0.015 0.000 0.746 261 E HN 0.189 nan 8.360 nan 0.000 0.450 262 S N 0.370 116.121 115.700 0.086 0.000 2.383 262 S HA -0.117 4.353 4.470 -0.001 0.000 0.227 262 S C 2.074 176.729 174.600 0.092 0.000 1.026 262 S CA 0.816 59.071 58.200 0.092 0.000 0.981 262 S CB -0.142 63.141 63.200 0.137 0.000 0.818 262 S HN 0.382 nan 8.310 nan 0.000 0.472 263 A N 2.071 124.958 122.820 0.111 0.000 1.940 263 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 263 A C 1.576 179.202 177.584 0.069 0.000 1.176 263 A CA 1.661 53.753 52.037 0.092 0.000 0.631 263 A CB -0.491 18.570 19.000 0.101 0.000 0.814 263 A HN 0.383 nan 8.150 nan 0.000 0.446 264 D N -0.723 119.715 120.400 0.063 0.000 2.355 264 D HA 0.016 4.656 4.640 -0.001 0.000 0.218 264 D C 0.828 177.152 176.300 0.040 0.000 1.004 264 D CA 0.351 54.380 54.000 0.048 0.000 0.880 264 D CB 0.060 40.886 40.800 0.043 0.000 0.911 264 D HN 0.487 nan 8.370 nan 0.000 0.528 265 N N 0.254 118.980 118.700 0.042 0.000 2.457 265 N HA -0.066 4.674 4.740 -0.001 0.000 0.117 265 N C 1.549 177.079 175.510 0.034 0.000 1.604 265 N CA -0.166 52.904 53.050 0.033 0.000 1.162 265 N CB -0.020 38.484 38.487 0.028 0.000 1.047 265 N HN -0.026 nan 8.380 nan 0.000 0.345 266 E N 1.664 121.884 120.200 0.034 0.000 2.209 266 E HA -0.126 4.224 4.350 -0.001 0.000 0.196 266 E C 1.048 177.671 176.600 0.039 0.000 0.993 266 E CA 1.178 57.597 56.400 0.032 0.000 0.819 266 E CB -0.251 29.467 29.700 0.030 0.000 0.745 266 E HN 0.413 nan 8.360 nan 0.000 0.477 267 L N 1.106 122.360 121.223 0.051 0.000 2.872 267 L HA 0.235 4.575 4.340 -0.001 0.000 0.245 267 L C 0.888 177.790 176.870 0.053 0.000 1.211 267 L CA -0.459 54.414 54.840 0.056 0.000 1.013 267 L CB 0.179 42.284 42.059 0.076 0.000 1.326 267 L HN -0.055 nan 8.230 nan 0.000 0.525 268 K N 0.975 121.403 120.400 0.046 0.000 2.484 268 K HA 0.155 4.475 4.320 -0.001 0.000 0.280 268 K C 1.212 177.836 176.600 0.040 0.000 1.013 268 K CA 1.107 57.420 56.287 0.044 0.000 1.029 268 K CB 0.396 32.918 32.500 0.036 0.000 0.902 268 K HN 0.248 nan 8.250 nan 0.000 0.481 269 G N 3.729 112.557 108.800 0.046 0.000 2.199 269 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.254 269 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.254 269 G C 0.490 175.418 174.900 0.046 0.000 0.982 269 G CA 0.259 45.385 45.100 0.044 0.000 0.632 269 G HN 0.563 nan 8.290 nan 0.000 0.529 270 I N -1.083 119.516 120.570 0.050 0.000 3.673 270 I HA 0.458 4.627 4.170 -0.001 0.000 0.281 270 I C 0.770 176.925 176.117 0.063 0.000 1.182 270 I CA 0.442 61.772 61.300 0.050 0.000 1.391 270 I CB -0.191 37.834 38.000 0.041 0.000 1.383 270 I HN 0.253 nan 8.210 nan 0.000 0.456 271 L N 0.072 121.334 121.223 0.066 0.000 2.362 271 L HA 0.637 4.977 4.340 -0.001 0.000 0.271 271 L C -0.622 176.287 176.870 0.065 0.000 1.002 271 L CA 0.117 54.994 54.840 0.062 0.000 0.818 271 L CB 2.021 44.120 42.059 0.066 0.000 1.298 271 L HN -0.088 nan 8.230 nan 0.000 0.420 272 S N 2.238 117.973 115.700 0.058 0.000 2.595 272 S HA 0.818 5.288 4.470 -0.001 0.000 0.281 272 S C -1.400 173.236 174.600 0.060 0.000 1.117 272 S CA -0.596 57.650 58.200 0.076 0.000 0.873 272 S CB 2.190 65.453 63.200 0.105 0.000 1.108 272 S HN 0.433 nan 8.310 nan 0.000 0.477 273 V N 1.305 121.268 119.914 0.082 0.000 2.448 273 V HA 0.479 4.599 4.120 -0.001 0.000 0.295 273 V C -0.491 175.671 176.094 0.113 0.000 1.025 273 V CA -0.723 61.628 62.300 0.084 0.000 0.859 273 V CB 1.282 33.171 31.823 0.110 0.000 0.988 273 V HN 1.004 nan 8.190 nan 0.000 0.431 274 C N 4.307 123.693 119.300 0.144 0.000 2.298 274 C HA 0.507 4.967 4.460 -0.001 0.000 0.323 274 C C 0.873 175.951 174.990 0.147 0.000 1.284 274 C CA -0.488 58.634 59.018 0.173 0.000 1.577 274 C CB 0.237 28.162 27.740 0.308 0.000 2.249 274 C HN 0.937 nan 8.230 nan 0.000 0.497 275 D N 2.829 123.292 120.400 0.106 0.000 2.340 275 D HA 0.087 4.727 4.640 -0.001 0.000 0.217 275 D C 0.362 176.710 176.300 0.079 0.000 1.081 275 D CA 0.325 54.379 54.000 0.090 0.000 0.842 275 D CB 0.417 41.258 40.800 0.070 0.000 0.934 275 D HN 0.724 nan 8.370 nan 0.000 0.511 276 E N 1.958 122.205 120.200 0.078 0.000 2.277 276 E HA 0.205 4.554 4.350 -0.001 0.000 0.274 276 E C -2.155 174.489 176.600 0.074 0.000 1.022 276 E CA -1.828 54.601 56.400 0.048 0.000 0.853 276 E CB 1.159 30.858 29.700 -0.002 0.000 1.086 276 E HN -0.066 nan 8.360 nan 0.000 0.397 277 P HA 0.111 nan 4.420 nan 0.000 0.237 277 P C -0.544 176.783 177.300 0.046 0.000 1.788 277 P CA 0.264 63.406 63.100 0.071 0.000 1.061 277 P CB -0.103 31.626 31.700 0.050 0.000 1.967 278 L N 1.715 122.974 121.223 0.060 0.000 2.448 278 L HA 0.624 4.963 4.340 -0.001 0.000 0.258 278 L C 1.015 177.892 176.870 0.012 0.000 1.104 278 L CA -1.210 53.597 54.840 -0.054 0.000 0.800 278 L CB 1.252 43.144 42.059 -0.278 0.000 1.241 278 L HN 0.036 nan 8.230 nan 0.000 0.472 279 V N -3.260 116.563 119.914 -0.151 0.000 3.126 279 V HA 0.369 4.489 4.120 -0.001 0.000 0.314 279 V C 0.889 176.731 176.094 -0.419 0.000 1.138 279 V CA -0.054 62.155 62.300 -0.153 0.000 1.034 279 V CB 1.408 33.206 31.823 -0.042 0.000 1.075 279 V HN 0.906 nan 8.190 nan 0.000 0.442 280 S N 1.079 116.536 115.700 -0.405 0.000 2.389 280 S HA -0.281 4.189 4.470 -0.001 0.000 0.231 280 S C 1.684 176.193 174.600 -0.153 0.000 1.052 280 S CA 2.255 60.279 58.200 -0.294 0.000 1.053 280 S CB -0.995 62.248 63.200 0.072 0.000 0.886 280 S HN 1.006 nan 8.310 nan 0.000 0.456 281 I N 2.926 123.404 120.570 -0.155 0.000 2.454 281 I HA -0.142 4.028 4.170 -0.001 0.000 0.254 281 I C 1.285 177.260 176.117 -0.237 0.000 1.156 281 I CA 1.451 62.660 61.300 -0.153 0.000 1.433 281 I CB -0.380 37.544 38.000 -0.126 0.000 1.082 281 I HN 0.208 nan 8.210 nan 0.000 0.432 282 D N -0.239 119.928 120.400 -0.388 0.000 2.348 282 D HA -0.127 4.512 4.640 -0.001 0.000 0.216 282 D C 1.448 177.301 176.300 -0.745 0.000 0.970 282 D CA 1.113 54.767 54.000 -0.577 0.000 0.889 282 D CB -0.121 40.241 40.800 -0.729 0.000 0.912 282 D HN 0.380 nan 8.370 nan 0.000 0.524 283 F N 0.636 120.406 119.950 -0.301 0.000 2.693 283 F HA 0.193 4.719 4.527 -0.000 0.000 0.303 283 F C 1.143 176.868 175.800 -0.125 0.000 1.097 283 F CA -0.393 57.478 58.000 -0.215 0.000 1.330 283 F CB 0.110 38.956 39.000 -0.256 0.000 1.067 283 F HN -0.427 nan 8.300 nan 0.000 0.565 284 R N -0.734 119.730 120.500 -0.059 0.000 2.590 284 R HA 0.073 4.412 4.340 -0.001 0.000 0.274 284 R C 0.856 177.079 176.300 -0.128 0.000 1.061 284 R CA 0.228 56.283 56.100 -0.074 0.000 1.081 284 R CB 0.398 30.622 30.300 -0.127 0.000 0.984 284 R HN 0.290 nan 8.270 nan 0.000 0.448 285 C N 1.731 120.926 119.300 -0.175 0.000 4.397 285 C HA -0.143 4.317 4.460 -0.001 0.000 0.291 285 C C 0.727 175.640 174.990 -0.129 0.000 1.408 285 C CA 1.077 59.811 59.018 -0.473 0.000 1.971 285 C CB -2.667 24.670 27.740 -0.672 0.000 1.258 285 C HN 0.942 nan 8.230 nan 0.000 0.795 286 T N -2.073 112.558 114.554 0.129 0.000 2.856 286 T HA 0.384 4.733 4.350 -0.001 0.000 0.292 286 T C 0.742 175.659 174.700 0.363 0.000 0.980 286 T CA -0.171 62.050 62.100 0.201 0.000 1.091 286 T CB 1.260 70.262 68.868 0.223 0.000 0.936 286 T HN 0.296 nan 8.240 nan 0.000 0.503 287 D N 0.920 121.505 120.400 0.307 0.000 2.277 287 D HA 0.008 4.648 4.640 -0.001 0.000 0.208 287 D C 1.444 177.841 176.300 0.162 0.000 0.962 287 D CA 0.448 54.608 54.000 0.265 0.000 0.865 287 D CB -0.255 40.664 40.800 0.198 0.000 0.939 287 D HN 0.639 nan 8.370 nan 0.000 0.510 288 V N -0.896 119.115 119.914 0.162 0.000 3.237 288 V HA 0.112 4.232 4.120 -0.001 0.000 0.305 288 V C 1.399 177.579 176.094 0.142 0.000 1.096 288 V CA -0.236 62.141 62.300 0.128 0.000 1.130 288 V CB 1.114 33.013 31.823 0.127 0.000 1.048 288 V HN -0.164 nan 8.190 nan 0.000 0.484 289 S N 0.428 116.193 115.700 0.108 0.000 2.439 289 S HA 0.143 4.613 4.470 -0.001 0.000 0.224 289 S C 0.865 175.535 174.600 0.117 0.000 1.029 289 S CA 0.919 59.186 58.200 0.112 0.000 0.946 289 S CB 0.079 63.317 63.200 0.063 0.000 0.797 289 S HN 1.007 nan 8.310 nan 0.000 0.504 290 S N 0.565 116.325 115.700 0.100 0.000 2.546 290 S HA 0.555 5.025 4.470 -0.001 0.000 0.272 290 S C -1.397 173.234 174.600 0.052 0.000 1.140 290 S CA -0.511 57.737 58.200 0.080 0.000 0.920 290 S CB 1.743 64.993 63.200 0.084 0.000 1.083 290 S HN 0.073 nan 8.310 nan 0.000 0.476 291 T N 5.289 119.860 114.554 0.029 0.000 2.864 291 T HA 0.419 4.769 4.350 -0.001 0.000 0.299 291 T C -0.308 174.342 174.700 -0.085 0.000 1.011 291 T CA -0.523 61.589 62.100 0.021 0.000 0.975 291 T CB 0.402 69.347 68.868 0.130 0.000 0.962 291 T HN 0.535 nan 8.240 nan 0.000 0.448 292 I N 2.944 123.407 120.570 -0.178 0.000 2.556 292 I HA 0.129 4.298 4.170 -0.001 0.000 0.284 292 I C 0.804 176.890 176.117 -0.051 0.000 1.114 292 I CA -0.161 60.968 61.300 -0.285 0.000 1.418 292 I CB 0.431 38.195 38.000 -0.393 0.000 1.394 292 I HN 0.647 nan 8.210 nan 0.000 0.552 293 D N 5.019 125.386 120.400 -0.055 0.000 2.500 293 D HA 0.061 4.700 4.640 -0.001 0.000 0.219 293 D C 1.365 177.697 176.300 0.053 0.000 1.137 293 D CA -0.051 54.014 54.000 0.108 0.000 0.946 293 D CB 0.889 41.777 40.800 0.146 0.000 1.022 293 D HN 0.637 nan 8.370 nan 0.000 0.518 294 S N 1.868 117.616 115.700 0.079 0.000 2.380 294 S HA -0.292 4.178 4.470 -0.001 0.000 0.229 294 S C 1.911 176.553 174.600 0.070 0.000 1.043 294 S CA 1.758 60.007 58.200 0.080 0.000 1.038 294 S CB -0.495 62.763 63.200 0.096 0.000 0.872 294 S HN 0.420 nan 8.310 nan 0.000 0.456 295 S N 1.508 117.255 115.700 0.078 0.000 2.507 295 S HA 0.172 4.641 4.470 -0.001 0.000 0.235 295 S C 1.562 176.192 174.600 0.051 0.000 0.988 295 S CA 0.713 58.953 58.200 0.066 0.000 0.944 295 S CB -0.706 62.538 63.200 0.073 0.000 0.762 295 S HN 0.591 nan 8.310 nan 0.000 0.526 296 L N 1.056 122.303 121.223 0.040 0.000 2.585 296 L HA 0.183 4.522 4.340 -0.001 0.000 0.226 296 L C 0.468 177.336 176.870 -0.003 0.000 1.113 296 L CA -0.081 54.766 54.840 0.013 0.000 0.876 296 L CB -0.470 41.581 42.059 -0.014 0.000 1.072 296 L HN 0.175 nan 8.230 nan 0.000 0.468 297 T N 2.184 116.743 114.554 0.009 0.000 2.928 297 T HA 0.291 4.641 4.350 -0.001 0.000 0.305 297 T C 0.036 174.742 174.700 0.009 0.000 1.035 297 T CA 0.643 62.750 62.100 0.011 0.000 1.145 297 T CB 0.600 69.491 68.868 0.039 0.000 0.963 297 T HN 0.053 nan 8.240 nan 0.000 0.545 298 M N 2.266 121.865 119.600 -0.001 0.000 2.593 298 M HA 0.618 5.098 4.480 -0.001 0.000 0.290 298 M C -1.343 174.948 176.300 -0.015 0.000 1.244 298 M CA -1.049 54.251 55.300 -0.000 0.000 0.857 298 M CB 2.738 35.338 32.600 0.000 0.000 1.738 298 M HN 0.202 nan 8.290 nan 0.000 0.461 299 V N 2.903 122.812 119.914 -0.009 0.000 2.569 299 V HA 0.538 4.657 4.120 -0.001 0.000 0.301 299 V C -0.892 175.199 176.094 -0.006 0.000 1.044 299 V CA -0.674 61.611 62.300 -0.024 0.000 0.874 299 V CB 2.028 33.828 31.823 -0.037 0.000 1.002 299 V HN 0.770 nan 8.190 nan 0.000 0.424 300 M N 2.380 121.974 119.600 -0.011 0.000 2.436 300 M HA 0.545 5.025 4.480 -0.001 0.000 0.331 300 M C 1.128 177.425 176.300 -0.005 0.000 1.135 300 M CA -0.127 55.171 55.300 -0.003 0.000 0.987 300 M CB 0.958 33.556 32.600 -0.003 0.000 1.687 300 M HN 0.957 nan 8.290 nan 0.000 0.445 301 G N 1.970 110.771 108.800 0.001 0.000 2.321 301 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.287 301 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.287 301 G C 0.345 175.245 174.900 0.001 0.000 1.018 301 G CA 0.694 45.795 45.100 0.001 0.000 0.855 301 G HN 0.938 nan 8.290 nan 0.000 0.507 302 D N -1.304 119.099 120.400 0.004 0.000 2.729 302 D HA -0.291 4.349 4.640 -0.001 0.000 0.190 302 D C 0.949 177.235 176.300 -0.024 0.000 1.089 302 D CA 2.130 56.134 54.000 0.007 0.000 1.041 302 D CB -1.018 39.796 40.800 0.022 0.000 1.112 302 D HN 0.833 nan 8.370 nan 0.000 0.413 303 D N -0.446 119.937 120.400 -0.029 0.000 2.525 303 D HA 0.140 4.780 4.640 -0.001 0.000 0.231 303 D C 0.585 176.857 176.300 -0.047 0.000 1.216 303 D CA -0.239 53.734 54.000 -0.045 0.000 0.813 303 D CB -0.199 40.591 40.800 -0.016 0.000 1.108 303 D HN 0.214 nan 8.370 nan 0.000 0.524 304 M N 2.192 121.769 119.600 -0.038 0.000 2.080 304 M HA 0.369 4.849 4.480 -0.001 0.000 0.350 304 M C -1.504 174.773 176.300 -0.038 0.000 1.143 304 M CA -0.603 54.680 55.300 -0.028 0.000 1.064 304 M CB 1.097 33.689 32.600 -0.013 0.000 1.429 304 M HN -0.276 nan 8.290 nan 0.000 0.418 305 V N 5.221 125.107 119.914 -0.047 0.000 2.407 305 V HA 0.389 4.509 4.120 -0.001 0.000 0.278 305 V C -0.186 175.908 176.094 0.001 0.000 1.037 305 V CA -0.588 61.683 62.300 -0.049 0.000 0.900 305 V CB 1.485 33.252 31.823 -0.093 0.000 0.983 305 V HN 0.716 nan 8.190 nan 0.000 0.459 306 K N 4.201 124.602 120.400 0.002 0.000 2.358 306 K HA 0.710 5.029 4.320 -0.001 0.000 0.260 306 K C -1.605 175.001 176.600 0.009 0.000 0.956 306 K CA -0.433 55.862 56.287 0.012 0.000 0.834 306 K CB 1.768 34.265 32.500 -0.004 0.000 1.102 306 K HN 0.508 nan 8.250 nan 0.000 0.431 307 V N 5.582 125.506 119.914 0.017 0.000 2.604 307 V HA 0.454 4.573 4.120 -0.001 0.000 0.305 307 V C -0.436 175.551 176.094 -0.178 0.000 1.043 307 V CA -1.004 61.251 62.300 -0.076 0.000 0.888 307 V CB 1.729 33.490 31.823 -0.103 0.000 0.995 307 V HN 0.687 nan 8.190 nan 0.000 0.429 308 I N 3.888 124.300 120.570 -0.264 0.000 2.355 308 I HA 0.728 4.897 4.170 -0.001 0.000 0.288 308 I C 0.269 176.092 176.117 -0.490 0.000 0.999 308 I CA -0.312 60.783 61.300 -0.342 0.000 1.163 308 I CB 1.338 39.144 38.000 -0.323 0.000 1.316 308 I HN 0.734 nan 8.210 nan 0.000 0.454 309 A N 6.637 129.168 122.820 -0.482 0.000 2.371 309 A HA 0.729 5.049 4.320 -0.001 0.000 0.311 309 A C -1.470 175.932 177.584 -0.303 0.000 1.068 309 A CA -0.519 51.261 52.037 -0.428 0.000 0.744 309 A CB 0.825 19.594 19.000 -0.384 0.000 1.239 309 A HN 0.653 nan 8.150 nan 0.000 0.435 310 W N 0.810 121.956 121.300 -0.257 0.000 2.359 310 W HA 0.621 5.281 4.660 -0.000 0.000 0.344 310 W C -0.443 176.104 176.519 0.046 0.000 1.170 310 W CA 0.342 57.517 57.345 -0.285 0.000 1.296 310 W CB 1.102 29.916 29.460 -1.077 0.000 1.197 310 W HN 0.697 nan 8.180 nan 0.000 0.618 311 Y N -0.665 119.702 120.300 0.113 0.000 2.424 311 Y HA 0.216 4.765 4.550 -0.001 0.000 0.323 311 Y C -1.152 174.815 175.900 0.112 0.000 1.174 311 Y CA -2.208 55.954 58.100 0.103 0.000 1.060 311 Y CB 0.348 38.852 38.460 0.074 0.000 1.314 311 Y HN 0.339 nan 8.280 nan 0.000 0.439 312 D N 4.232 124.776 120.400 0.240 0.000 2.435 312 D HA 0.024 4.664 4.640 -0.001 0.000 0.230 312 D C 0.788 177.188 176.300 0.166 0.000 1.215 312 D CA 0.217 54.307 54.000 0.150 0.000 0.947 312 D CB 0.400 41.347 40.800 0.245 0.000 1.048 312 D HN 0.819 nan 8.370 nan 0.000 0.512 313 N N 3.074 121.763 118.700 -0.018 0.000 2.334 313 N HA -0.208 4.532 4.740 -0.001 0.000 0.187 313 N C 0.765 176.370 175.510 0.158 0.000 1.016 313 N CA 1.035 54.135 53.050 0.083 0.000 0.879 313 N CB 0.146 38.556 38.487 -0.127 0.000 0.965 313 N HN 0.565 nan 8.380 nan 0.000 0.438 314 E N -0.357 119.939 120.200 0.160 0.000 2.094 314 E HA -0.008 4.341 4.350 -0.001 0.000 0.193 314 E C 1.670 178.435 176.600 0.274 0.000 0.950 314 E CA -0.030 56.487 56.400 0.196 0.000 0.842 314 E CB -0.242 29.551 29.700 0.156 0.000 0.816 314 E HN 0.335 nan 8.360 nan 0.000 0.465 315 W N 1.816 123.169 121.300 0.088 0.000 2.407 315 W HA -0.059 4.601 4.660 -0.000 0.000 0.305 315 W C 2.026 178.609 176.519 0.107 0.000 1.196 315 W CA 1.857 59.247 57.345 0.076 0.000 1.311 315 W CB -0.319 29.163 29.460 0.036 0.000 1.135 315 W HN 0.106 nan 8.180 nan 0.000 0.514 316 G N -0.243 108.740 108.800 0.303 0.000 2.446 316 G HA2 -0.404 3.556 3.960 -0.001 0.000 0.217 316 G HA3 -0.404 3.556 3.960 -0.001 0.000 0.217 316 G C 1.326 176.293 174.900 0.113 0.000 1.168 316 G CA 1.303 46.523 45.100 0.201 0.000 0.771 316 G HN 0.403 nan 8.290 nan 0.000 0.551 317 Y N 2.046 122.392 120.300 0.076 0.000 2.145 317 Y HA -0.154 4.396 4.550 -0.001 0.000 0.286 317 Y C 3.155 179.052 175.900 -0.004 0.000 1.145 317 Y CA 1.953 60.086 58.100 0.056 0.000 1.148 317 Y CB -0.317 38.202 38.460 0.098 0.000 0.981 317 Y HN 0.229 nan 8.280 nan 0.000 0.507 318 S N 0.247 115.974 115.700 0.045 0.000 2.400 318 S HA -0.240 4.230 4.470 -0.001 0.000 0.232 318 S C 1.822 176.278 174.600 -0.240 0.000 1.025 318 S CA 1.333 59.487 58.200 -0.077 0.000 0.993 318 S CB -0.301 62.858 63.200 -0.068 0.000 0.808 318 S HN 0.538 nan 8.310 nan 0.000 0.478 319 Q N 0.669 120.254 119.800 -0.359 0.000 2.124 319 Q HA 0.002 4.342 4.340 -0.001 0.000 0.202 319 Q C 2.249 178.119 176.000 -0.217 0.000 0.977 319 Q CA 0.938 56.537 55.803 -0.340 0.000 0.850 319 Q CB -0.232 28.320 28.738 -0.310 0.000 0.901 319 Q HN 0.381 nan 8.270 nan 0.000 0.429 320 R N 0.002 120.369 120.500 -0.222 0.000 2.092 320 R HA -0.038 4.301 4.340 -0.001 0.000 0.231 320 R C 2.358 178.518 176.300 -0.233 0.000 1.119 320 R CA 0.630 56.599 56.100 -0.217 0.000 0.970 320 R CB -1.026 29.123 30.300 -0.252 0.000 0.864 320 R HN 0.138 nan 8.270 nan 0.000 0.440 321 V N 0.761 120.503 119.914 -0.287 0.000 2.343 321 V HA -0.194 3.925 4.120 -0.001 0.000 0.247 321 V C 2.562 178.680 176.094 0.040 0.000 1.051 321 V CA 1.493 63.705 62.300 -0.146 0.000 1.036 321 V CB -0.486 31.305 31.823 -0.054 0.000 0.654 321 V HN 0.011 nan 8.190 nan 0.000 0.451 322 V N 0.110 120.051 119.914 0.045 0.000 2.295 322 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 322 V C 2.311 178.380 176.094 -0.042 0.000 1.049 322 V CA 2.192 64.499 62.300 0.012 0.000 1.024 322 V CB -0.711 30.987 31.823 -0.208 0.000 0.648 322 V HN 0.541 nan 8.190 nan 0.000 0.447 323 D N -0.149 120.200 120.400 -0.085 0.000 2.123 323 D HA -0.162 4.477 4.640 -0.001 0.000 0.196 323 D C 1.942 178.188 176.300 -0.089 0.000 0.992 323 D CA 1.216 55.166 54.000 -0.083 0.000 0.833 323 D CB -0.286 40.463 40.800 -0.085 0.000 0.954 323 D HN 0.338 nan 8.370 nan 0.000 0.455 324 L N 0.701 121.861 121.223 -0.104 0.000 2.093 324 L HA -0.006 4.334 4.340 -0.001 0.000 0.208 324 L C 2.096 178.871 176.870 -0.158 0.000 1.085 324 L CA 1.534 56.283 54.840 -0.151 0.000 0.755 324 L CB -0.755 41.221 42.059 -0.138 0.000 0.904 324 L HN -0.036 nan 8.230 nan 0.000 0.435 325 A N -0.724 122.052 122.820 -0.072 0.000 1.877 325 A HA -0.228 4.092 4.320 -0.001 0.000 0.216 325 A C 1.992 179.556 177.584 -0.034 0.000 1.186 325 A CA 1.892 53.911 52.037 -0.029 0.000 0.620 325 A CB -0.867 18.181 19.000 0.079 0.000 0.822 325 A HN 0.500 nan 8.150 nan 0.000 0.443 326 D N 0.042 120.419 120.400 -0.038 0.000 2.149 326 D HA -0.136 4.503 4.640 -0.001 0.000 0.198 326 D C 1.798 178.079 176.300 -0.032 0.000 0.990 326 D CA 1.148 55.128 54.000 -0.034 0.000 0.839 326 D CB -0.345 40.429 40.800 -0.043 0.000 0.948 326 D HN 0.550 nan 8.370 nan 0.000 0.460 327 I N 0.150 120.672 120.570 -0.081 0.000 2.252 327 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 327 I C 2.394 178.482 176.117 -0.049 0.000 1.102 327 I CA 0.473 61.719 61.300 -0.090 0.000 1.385 327 I CB -0.139 37.743 38.000 -0.197 0.000 1.064 327 I HN -0.104 nan 8.210 nan 0.000 0.414 328 V N 1.186 121.020 119.914 -0.132 0.000 2.287 328 V HA -0.344 3.776 4.120 -0.001 0.000 0.248 328 V C 2.728 179.031 176.094 0.348 0.000 1.053 328 V CA 2.200 64.541 62.300 0.069 0.000 1.027 328 V CB -0.927 30.934 31.823 0.065 0.000 0.646 328 V HN 0.517 nan 8.190 nan 0.000 0.447 329 A N 0.008 122.944 122.820 0.194 0.000 1.933 329 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 329 A C 1.994 179.685 177.584 0.178 0.000 1.175 329 A CA 2.152 54.286 52.037 0.163 0.000 0.628 329 A CB -0.813 18.197 19.000 0.016 0.000 0.814 329 A HN 0.724 nan 8.150 nan 0.000 0.444 330 N N -0.650 118.125 118.700 0.125 0.000 2.331 330 N HA -0.068 4.672 4.740 -0.001 0.000 0.180 330 N C 0.680 176.266 175.510 0.126 0.000 1.019 330 N CA 0.756 53.865 53.050 0.098 0.000 0.881 330 N CB 0.052 38.572 38.487 0.055 0.000 0.972 330 N HN 0.207 nan 8.380 nan 0.000 0.435 331 K N -0.110 120.407 120.400 0.195 0.000 2.399 331 K HA 0.052 4.371 4.320 -0.001 0.000 0.204 331 K C -0.319 176.335 176.600 0.091 0.000 1.023 331 K CA -0.268 56.113 56.287 0.157 0.000 1.127 331 K CB -0.031 32.609 32.500 0.233 0.000 0.856 331 K HN 0.259 nan 8.250 nan 0.000 0.514 332 W N 3.108 124.386 121.300 -0.037 0.000 2.223 332 W HA -0.015 4.645 4.660 -0.001 0.000 0.334 332 W C -0.059 176.218 176.519 -0.403 0.000 1.334 332 W CA 0.765 57.968 57.345 -0.237 0.000 1.246 332 W CB 0.444 29.855 29.460 -0.082 0.000 1.184 332 W HN 0.162 nan 8.180 nan 0.000 0.563 333 Q N 0.000 119.141 119.800 -1.098 0.000 2.315 333 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 333 Q CA 0.000 55.480 55.803 -0.538 0.000 1.022 333 Q CB 0.000 28.433 28.738 -0.509 0.000 1.108 333 Q HN 0.000 nan 8.270 nan 0.000 0.481