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 2d3p_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP NYQHIGINIK SIRSKATTRW NVQDGKVGTA DATA SEQUENCE HISYNSVAKR LSAIVSYPGG SSATVSYDVD LNNILPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKTNST ADAQSLHFTF NQFSQNPKDL ILQGDASTDS DATA SEQUENCE DGNLQLTRVS NGSPQSNSVG RALYYAPVHV WDKSAVVASF DATFTFLIKS DATA SEQUENCE TDSDIADGIA FFIANTDSSI PHGSGGRLLG LFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.024 0.000 1.274 1 A CA 0.000 52.052 52.037 0.024 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 D N 1.163 121.572 120.400 0.015 0.000 2.371 2 D HA 0.497 5.139 4.640 0.003 0.000 0.242 2 D C 0.137 176.461 176.300 0.040 0.000 1.218 2 D CA 0.574 54.580 54.000 0.010 0.000 0.945 2 D CB 0.770 41.549 40.800 -0.035 0.000 1.137 2 D HN 0.374 nan 8.370 nan 0.000 0.464 3 T N 0.964 115.543 114.554 0.042 0.000 2.788 3 T HA 0.534 4.886 4.350 0.003 0.000 0.296 3 T C 0.064 174.800 174.700 0.061 0.000 1.009 3 T CA -0.384 61.755 62.100 0.066 0.000 0.949 3 T CB 0.207 69.110 68.868 0.058 0.000 0.946 3 T HN 0.109 nan 8.240 nan 0.000 0.453 4 I N 3.272 123.903 120.570 0.101 0.000 2.433 4 I HA 0.486 4.657 4.170 0.003 0.000 0.292 4 I C -0.495 175.708 176.117 0.143 0.000 1.001 4 I CA -0.818 60.523 61.300 0.068 0.000 1.119 4 I CB 2.012 39.908 38.000 -0.174 0.000 1.289 4 I HN 0.280 nan 8.210 nan 0.000 0.438 5 V N 5.561 125.532 119.914 0.095 0.000 2.495 5 V HA 0.906 5.027 4.120 0.003 0.000 0.298 5 V C -0.134 176.031 176.094 0.119 0.000 1.031 5 V CA -0.382 61.987 62.300 0.114 0.000 0.871 5 V CB 1.452 33.317 31.823 0.071 0.000 0.988 5 V HN 0.844 nan 8.190 nan 0.000 0.432 6 A N 4.083 127.007 122.820 0.173 0.000 2.587 6 A HA 0.886 5.208 4.320 0.003 0.000 0.293 6 A C -1.467 176.254 177.584 0.228 0.000 1.087 6 A CA -0.559 51.589 52.037 0.186 0.000 0.692 6 A CB 2.180 21.266 19.000 0.143 0.000 1.291 6 A HN 0.590 nan 8.150 nan 0.000 0.407 7 V N 2.208 122.290 119.914 0.281 0.000 2.378 7 V HA 0.417 4.539 4.120 0.003 0.000 0.288 7 V C -0.251 175.945 176.094 0.170 0.000 1.016 7 V CA -0.346 62.099 62.300 0.241 0.000 0.840 7 V CB 1.211 33.218 31.823 0.306 0.000 0.994 7 V HN 0.979 nan 8.190 nan 0.000 0.431 8 E N 5.376 125.638 120.200 0.103 0.000 2.191 8 E HA 0.642 4.994 4.350 0.003 0.000 0.278 8 E C -1.399 175.178 176.600 -0.038 0.000 0.972 8 E CA -0.960 55.469 56.400 0.048 0.000 0.804 8 E CB 1.802 31.541 29.700 0.065 0.000 1.110 8 E HN 0.341 nan 8.360 nan 0.000 0.394 9 L N 3.332 124.501 121.223 -0.090 0.000 2.287 9 L HA 0.236 4.577 4.340 0.003 0.000 0.280 9 L C -0.476 176.435 176.870 0.067 0.000 1.055 9 L CA -0.211 54.523 54.840 -0.177 0.000 0.863 9 L CB 0.555 42.339 42.059 -0.458 0.000 1.245 9 L HN 0.627 nan 8.230 nan 0.000 0.432 10 D N 1.160 121.562 120.400 0.002 0.000 2.313 10 D HA 0.160 4.802 4.640 0.003 0.000 0.239 10 D C 1.048 177.334 176.300 -0.023 0.000 1.142 10 D CA 0.012 53.925 54.000 -0.144 0.000 0.847 10 D CB 1.400 41.800 40.800 -0.667 0.000 1.082 10 D HN 0.586 nan 8.370 nan 0.000 0.480 11 T N 0.990 115.596 114.554 0.088 0.000 3.069 11 T HA 0.096 4.447 4.350 0.003 0.000 0.252 11 T C 0.311 175.095 174.700 0.140 0.000 1.053 11 T CA -0.132 62.031 62.100 0.106 0.000 0.964 11 T CB -0.119 68.822 68.868 0.122 0.000 1.005 11 T HN 0.349 nan 8.240 nan 0.000 0.532 12 Y N 1.973 122.282 120.300 0.016 0.000 2.331 12 Y HA 0.491 5.042 4.550 0.003 0.000 0.326 12 Y C -3.155 172.788 175.900 0.071 0.000 1.020 12 Y CA -2.872 55.252 58.100 0.039 0.000 1.136 12 Y CB 2.044 40.540 38.460 0.061 0.000 1.157 12 Y HN -0.079 nan 8.280 nan 0.000 0.444 13 P HA 0.150 nan 4.420 nan 0.000 0.269 13 P C -1.254 175.873 177.300 -0.287 0.000 1.263 13 P CA 0.337 63.267 63.100 -0.283 0.000 0.813 13 P CB 0.155 31.673 31.700 -0.304 0.000 0.868 14 N N 1.194 119.893 118.700 -0.003 0.000 3.194 14 N HA 0.054 4.796 4.740 0.003 0.000 0.271 14 N C 1.145 176.657 175.510 0.003 0.000 1.308 14 N CA -0.213 52.881 53.050 0.073 0.000 1.042 14 N CB 0.101 38.684 38.487 0.160 0.000 1.310 14 N HN 0.335 nan 8.380 nan 0.000 0.502 15 T N -2.802 111.724 114.554 -0.047 0.000 3.025 15 T HA -0.177 4.175 4.350 0.003 0.000 0.270 15 T C 0.939 175.616 174.700 -0.037 0.000 1.126 15 T CA 1.078 63.138 62.100 -0.067 0.000 1.105 15 T CB -0.231 68.589 68.868 -0.079 0.000 0.884 15 T HN 0.324 nan 8.240 nan 0.000 0.522 16 D N 2.303 122.698 120.400 -0.007 0.000 2.312 16 D HA 0.006 4.648 4.640 0.003 0.000 0.211 16 D C 1.607 177.902 176.300 -0.009 0.000 0.964 16 D CA 0.569 54.568 54.000 -0.002 0.000 0.877 16 D CB -0.579 40.231 40.800 0.015 0.000 0.924 16 D HN 0.770 nan 8.370 nan 0.000 0.515 17 I N -4.508 116.057 120.570 -0.009 0.000 3.856 17 I HA 0.603 4.774 4.170 0.003 0.000 0.330 17 I C 1.067 177.158 176.117 -0.044 0.000 1.546 17 I CA -0.359 60.929 61.300 -0.021 0.000 1.132 17 I CB 0.407 38.404 38.000 -0.006 0.000 1.157 17 I HN 0.045 nan 8.210 nan 0.000 0.440 18 G N 0.569 109.333 108.800 -0.060 0.000 2.176 18 G HA2 -0.230 3.731 3.960 0.003 0.000 0.232 18 G HA3 -0.230 3.731 3.960 0.003 0.000 0.232 18 G C -0.249 174.566 174.900 -0.142 0.000 0.986 18 G CA -0.028 45.017 45.100 -0.091 0.000 0.643 18 G HN 0.476 nan 8.290 nan 0.000 0.522 19 D N 1.985 122.302 120.400 -0.140 0.000 2.399 19 D HA 0.413 5.054 4.640 0.003 0.000 0.241 19 D C -1.351 174.719 176.300 -0.384 0.000 1.133 19 D CA -0.700 53.140 54.000 -0.267 0.000 0.890 19 D CB 1.035 41.783 40.800 -0.087 0.000 1.201 19 D HN 0.234 nan 8.370 nan 0.000 0.432 20 P HA 0.044 nan 4.420 nan 0.000 0.274 20 P C -0.017 176.862 177.300 -0.700 0.000 1.231 20 P CA -0.469 62.183 63.100 -0.746 0.000 0.790 20 P CB 0.538 31.480 31.700 -1.265 0.000 0.951 21 N N 1.645 120.062 118.700 -0.471 0.000 3.167 21 N HA 0.039 4.780 4.740 0.003 0.000 0.318 21 N C -1.015 174.457 175.510 -0.064 0.000 1.268 21 N CA 0.048 52.972 53.050 -0.210 0.000 1.197 21 N CB -1.443 37.010 38.487 -0.055 0.000 1.464 21 N HN 0.332 nan 8.380 nan 0.000 0.555 22 Y N -3.095 117.209 120.300 0.007 0.000 2.732 22 Y HA 0.283 4.835 4.550 0.003 0.000 0.342 22 Y C -0.771 175.235 175.900 0.178 0.000 1.203 22 Y CA -1.410 56.717 58.100 0.044 0.000 1.092 22 Y CB 0.328 38.812 38.460 0.040 0.000 1.345 22 Y HN -0.098 nan 8.280 nan 0.000 0.458 23 Q N 3.154 123.139 119.800 0.308 0.000 2.361 23 Q HA 0.283 4.625 4.340 0.003 0.000 0.276 23 Q C -0.561 175.741 176.000 0.503 0.000 1.022 23 Q CA 0.243 56.200 55.803 0.256 0.000 0.898 23 Q CB 0.380 29.146 28.738 0.047 0.000 1.246 23 Q HN 0.817 nan 8.270 nan 0.000 0.410 24 H N 0.049 119.362 119.070 0.405 0.000 3.017 24 H HA 0.571 5.128 4.556 0.003 0.000 0.346 24 H C -0.949 174.596 175.328 0.361 0.000 1.286 24 H CA -1.154 55.145 56.048 0.418 0.000 1.120 24 H CB 0.814 30.716 29.762 0.233 0.000 1.860 24 H HN 0.656 nan 8.280 nan 0.000 0.542 25 I N -0.435 120.318 120.570 0.305 0.000 2.525 25 I HA 0.843 5.015 4.170 0.003 0.000 0.301 25 I C -0.082 176.142 176.117 0.177 0.000 0.992 25 I CA -0.835 60.507 61.300 0.071 0.000 1.162 25 I CB 2.000 39.923 38.000 -0.130 0.000 1.332 25 I HN 0.726 nan 8.210 nan 0.000 0.458 26 G N 5.084 113.967 108.800 0.137 0.000 2.660 26 G HA2 0.706 4.667 3.960 0.003 0.000 0.294 26 G HA3 0.706 4.667 3.960 0.003 0.000 0.294 26 G C -1.485 173.476 174.900 0.100 0.000 1.369 26 G CA -0.797 44.389 45.100 0.144 0.000 0.912 26 G HN 0.624 nan 8.290 nan 0.000 0.479 27 I N 1.626 122.232 120.570 0.061 0.000 2.362 27 I HA 0.285 4.457 4.170 0.003 0.000 0.289 27 I C -0.895 175.222 176.117 0.000 0.000 0.994 27 I CA -0.908 60.430 61.300 0.063 0.000 1.158 27 I CB 1.747 39.797 38.000 0.083 0.000 1.315 27 I HN 0.195 nan 8.210 nan 0.000 0.451 28 N N 7.960 126.703 118.700 0.072 0.000 2.417 28 N HA 0.467 5.209 4.740 0.003 0.000 0.274 28 N C -0.910 174.658 175.510 0.096 0.000 0.987 28 N CA -0.447 52.641 53.050 0.064 0.000 0.912 28 N CB 2.239 40.827 38.487 0.168 0.000 1.177 28 N HN 0.325 nan 8.380 nan 0.000 0.490 29 I N 2.657 123.244 120.570 0.028 0.000 2.359 29 I HA 0.209 4.381 4.170 0.003 0.000 0.284 29 I C 0.645 176.792 176.117 0.050 0.000 1.018 29 I CA -0.382 60.964 61.300 0.076 0.000 1.173 29 I CB 0.681 38.735 38.000 0.089 0.000 1.326 29 I HN 0.454 nan 8.210 nan 0.000 0.462 30 K N 1.934 122.420 120.400 0.143 0.000 3.472 30 K HA -0.199 4.123 4.320 0.003 0.000 0.315 30 K C 0.201 176.714 176.600 -0.144 0.000 1.320 30 K CA 0.899 57.264 56.287 0.130 0.000 0.962 30 K CB -1.434 31.102 32.500 0.061 0.000 1.251 30 K HN 0.754 nan 8.250 nan 0.000 0.443 31 S N -0.608 114.787 115.700 -0.508 0.000 2.542 31 S HA 0.445 4.916 4.470 0.003 0.000 0.276 31 S C 0.386 174.354 174.600 -1.052 0.000 1.148 31 S CA -0.613 57.025 58.200 -0.937 0.000 0.886 31 S CB 1.513 64.468 63.200 -0.408 0.000 1.109 31 S HN 0.061 nan 8.310 nan 0.000 0.458 32 I N 3.330 123.175 120.570 -1.207 0.000 2.423 32 I HA 0.095 4.266 4.170 0.003 0.000 0.254 32 I C 1.155 177.148 176.117 -0.207 0.000 1.151 32 I CA 1.266 62.307 61.300 -0.432 0.000 1.421 32 I CB -0.269 37.635 38.000 -0.161 0.000 1.079 32 I HN 0.641 nan 8.210 nan 0.000 0.431 33 R N 1.093 121.447 120.500 -0.243 0.000 2.325 33 R HA 0.207 4.549 4.340 0.003 0.000 0.323 33 R C 0.399 176.615 176.300 -0.140 0.000 1.177 33 R CA -0.158 55.853 56.100 -0.148 0.000 1.018 33 R CB -0.102 30.117 30.300 -0.136 0.000 1.070 33 R HN 0.181 nan 8.270 nan 0.000 0.495 34 S N 2.926 118.569 115.700 -0.094 0.000 2.599 34 S HA -0.062 4.409 4.470 0.003 0.000 0.303 34 S C 1.160 175.658 174.600 -0.170 0.000 1.267 34 S CA -0.057 58.086 58.200 -0.095 0.000 1.055 34 S CB 0.544 63.728 63.200 -0.028 0.000 0.790 34 S HN 0.462 nan 8.310 nan 0.000 0.500 35 K N 0.825 121.052 120.400 -0.289 0.000 2.288 35 K HA 0.188 4.510 4.320 0.003 0.000 0.201 35 K C 0.620 177.006 176.600 -0.355 0.000 1.048 35 K CA 0.546 56.550 56.287 -0.472 0.000 0.956 35 K CB -0.235 31.588 32.500 -1.128 0.000 0.746 35 K HN 0.697 nan 8.250 nan 0.000 0.461 36 A N 0.640 123.330 122.820 -0.216 0.000 2.547 36 A HA 0.544 4.866 4.320 0.003 0.000 0.297 36 A C -0.512 177.074 177.584 0.003 0.000 1.056 36 A CA -0.570 51.434 52.037 -0.055 0.000 0.688 36 A CB 1.355 20.374 19.000 0.031 0.000 1.282 36 A HN 0.126 nan 8.150 nan 0.000 0.400 37 T N -1.385 113.191 114.554 0.037 0.000 2.865 37 T HA 0.907 5.258 4.350 0.003 0.000 0.294 37 T C -0.520 174.267 174.700 0.146 0.000 1.119 37 T CA -0.523 61.632 62.100 0.091 0.000 1.007 37 T CB 1.958 70.826 68.868 0.001 0.000 1.225 37 T HN 0.958 nan 8.240 nan 0.000 0.515 38 T N 0.844 115.534 114.554 0.227 0.000 2.956 38 T HA 0.511 4.862 4.350 0.003 0.000 0.312 38 T C -0.478 174.456 174.700 0.389 0.000 1.151 38 T CA -0.861 61.388 62.100 0.248 0.000 1.024 38 T CB 1.937 70.908 68.868 0.172 0.000 1.140 38 T HN 0.867 nan 8.240 nan 0.000 0.473 39 R N 1.113 121.819 120.500 0.343 0.000 2.640 39 R HA 0.216 4.558 4.340 0.003 0.000 0.270 39 R C -1.327 175.197 176.300 0.374 0.000 1.024 39 R CA 0.058 56.331 56.100 0.288 0.000 1.085 39 R CB 0.400 30.540 30.300 -0.266 0.000 0.963 39 R HN 0.703 nan 8.270 nan 0.000 0.426 40 W N 4.536 125.959 121.300 0.205 0.000 3.042 40 W HA 0.311 4.973 4.660 0.003 0.000 0.337 40 W C -1.677 174.934 176.519 0.153 0.000 1.086 40 W CA -1.148 56.296 57.345 0.166 0.000 1.236 40 W CB 0.985 30.550 29.460 0.174 0.000 1.381 40 W HN 0.599 nan 8.180 nan 0.000 0.472 41 N N 4.473 123.022 118.700 -0.252 0.000 2.527 41 N HA 0.328 5.069 4.740 0.003 0.000 0.236 41 N C -0.874 174.193 175.510 -0.740 0.000 0.999 41 N CA -0.640 52.170 53.050 -0.400 0.000 0.935 41 N CB 1.591 39.974 38.487 -0.174 0.000 1.132 41 N HN 0.137 nan 8.380 nan 0.000 0.511 42 V N 2.432 121.777 119.914 -0.948 0.000 2.475 42 V HA -0.111 4.011 4.120 0.003 0.000 0.292 42 V C 0.628 176.443 176.094 -0.465 0.000 1.003 42 V CA 0.331 62.174 62.300 -0.762 0.000 1.120 42 V CB -0.184 31.311 31.823 -0.547 0.000 0.937 42 V HN 0.668 nan 8.190 nan 0.000 0.476 43 Q N 3.523 122.926 119.800 -0.662 0.000 2.423 43 Q HA 0.128 4.469 4.340 0.003 0.000 0.235 43 Q C 0.160 175.973 176.000 -0.312 0.000 1.100 43 Q CA -0.263 55.150 55.803 -0.651 0.000 0.908 43 Q CB 0.428 28.484 28.738 -1.136 0.000 1.312 43 Q HN 0.680 nan 8.270 nan 0.000 0.497 44 D N 1.375 121.673 120.400 -0.170 0.000 2.451 44 D HA 0.004 4.646 4.640 0.003 0.000 0.254 44 D C 0.922 177.202 176.300 -0.033 0.000 1.204 44 D CA 1.446 55.413 54.000 -0.056 0.000 0.896 44 D CB 0.599 41.370 40.800 -0.049 0.000 1.136 44 D HN 0.877 nan 8.370 nan 0.000 0.499 45 G N 3.524 112.341 108.800 0.029 0.000 2.176 45 G HA2 -0.198 3.763 3.960 0.003 0.000 0.232 45 G HA3 -0.198 3.763 3.960 0.003 0.000 0.232 45 G C 0.146 175.075 174.900 0.047 0.000 0.986 45 G CA -0.077 45.044 45.100 0.035 0.000 0.643 45 G HN 0.517 nan 8.290 nan 0.000 0.522 46 K N 0.489 120.928 120.400 0.065 0.000 2.156 46 K HA 0.677 4.999 4.320 0.003 0.000 0.250 46 K C 0.224 176.952 176.600 0.213 0.000 0.955 46 K CA -0.872 55.486 56.287 0.118 0.000 0.855 46 K CB 2.323 34.862 32.500 0.065 0.000 1.101 46 K HN 0.134 nan 8.250 nan 0.000 0.434 47 V N 1.930 121.903 119.914 0.098 0.000 2.439 47 V HA 0.219 4.341 4.120 0.003 0.000 0.271 47 V C 0.910 176.813 176.094 -0.320 0.000 1.040 47 V CA -0.269 61.979 62.300 -0.088 0.000 1.002 47 V CB 0.461 32.255 31.823 -0.050 0.000 1.000 47 V HN 0.830 nan 8.190 nan 0.000 0.477 48 G N 3.598 111.783 108.800 -1.025 0.000 2.434 48 G HA2 0.643 4.605 3.960 0.003 0.000 0.330 48 G HA3 0.643 4.605 3.960 0.003 0.000 0.330 48 G C -0.483 173.757 174.900 -1.100 0.000 1.155 48 G CA -0.404 43.769 45.100 -1.546 0.000 0.917 48 G HN 0.586 nan 8.290 nan 0.000 0.493 49 T N -0.067 114.135 114.554 -0.587 0.000 2.841 49 T HA 0.681 5.032 4.350 0.003 0.000 0.283 49 T C -0.287 174.163 174.700 -0.417 0.000 1.000 49 T CA -0.180 61.678 62.100 -0.403 0.000 0.977 49 T CB 1.764 70.441 68.868 -0.319 0.000 0.979 49 T HN 0.950 nan 8.240 nan 0.000 0.446 50 A N 2.898 125.322 122.820 -0.660 0.000 2.356 50 A HA 0.729 5.050 4.320 0.003 0.000 0.310 50 A C -1.054 176.100 177.584 -0.717 0.000 1.075 50 A CA -0.802 50.813 52.037 -0.703 0.000 0.746 50 A CB 0.938 19.363 19.000 -0.958 0.000 1.221 50 A HN 0.896 nan 8.150 nan 0.000 0.443 51 H N 2.046 121.003 119.070 -0.188 0.000 2.547 51 H HA 0.559 5.116 4.556 0.003 0.000 0.342 51 H C -1.137 174.151 175.328 -0.065 0.000 1.048 51 H CA -0.201 55.786 56.048 -0.101 0.000 1.204 51 H CB 1.557 31.276 29.762 -0.073 0.000 1.493 51 H HN 0.544 nan 8.280 nan 0.000 0.511 52 I N 1.454 122.064 120.570 0.067 0.000 2.608 52 I HA 0.310 4.481 4.170 0.003 0.000 0.295 52 I C -0.142 176.021 176.117 0.078 0.000 1.049 52 I CA -0.351 60.996 61.300 0.079 0.000 1.063 52 I CB 2.119 40.156 38.000 0.062 0.000 1.248 52 I HN 0.329 nan 8.210 nan 0.000 0.424 53 S N 4.224 119.952 115.700 0.048 0.000 2.572 53 S HA 0.611 5.082 4.470 0.003 0.000 0.274 53 S C -1.712 172.793 174.600 -0.159 0.000 1.150 53 S CA -0.600 57.545 58.200 -0.091 0.000 0.944 53 S CB 1.668 64.828 63.200 -0.068 0.000 1.071 53 S HN 0.505 nan 8.310 nan 0.000 0.479 54 Y N 2.851 122.761 120.300 -0.649 0.000 2.552 54 Y HA 0.613 5.164 4.550 0.002 0.000 0.337 54 Y C -1.405 174.223 175.900 -0.453 0.000 1.094 54 Y CA -0.601 57.139 58.100 -0.600 0.000 1.028 54 Y CB 1.453 39.417 38.460 -0.827 0.000 1.321 54 Y HN 0.641 nan 8.280 nan 0.000 0.456 55 N N 2.452 120.528 118.700 -1.039 0.000 2.454 55 N HA 0.110 4.852 4.740 0.003 0.000 0.291 55 N C -0.257 174.708 175.510 -0.908 0.000 1.079 55 N CA 0.301 52.941 53.050 -0.683 0.000 0.893 55 N CB 2.174 40.425 38.487 -0.394 0.000 1.512 55 N HN 0.774 nan 8.380 nan 0.000 0.497 56 S N 1.819 117.243 115.700 -0.460 0.000 2.507 56 S HA -0.045 4.427 4.470 0.003 0.000 0.235 56 S C 1.509 176.015 174.600 -0.156 0.000 0.988 56 S CA 0.717 58.787 58.200 -0.218 0.000 0.944 56 S CB -0.089 63.167 63.200 0.093 0.000 0.762 56 S HN 0.312 nan 8.310 nan 0.000 0.526 57 V N 1.716 121.530 119.914 -0.166 0.000 2.379 57 V HA 0.129 4.250 4.120 0.003 0.000 0.243 57 V C 3.092 179.100 176.094 -0.142 0.000 1.035 57 V CA 1.306 63.541 62.300 -0.108 0.000 1.035 57 V CB -1.345 30.432 31.823 -0.077 0.000 0.673 57 V HN 0.605 nan 8.190 nan 0.000 0.457 58 A N -0.849 121.848 122.820 -0.204 0.000 1.969 58 A HA -0.140 4.181 4.320 0.003 0.000 0.218 58 A C 1.301 178.770 177.584 -0.192 0.000 1.169 58 A CA 1.176 53.102 52.037 -0.185 0.000 0.635 58 A CB -0.393 18.487 19.000 -0.199 0.000 0.810 58 A HN 0.596 nan 8.150 nan 0.000 0.445 59 K N -1.398 118.819 120.400 -0.305 0.000 3.150 59 K HA -0.186 4.136 4.320 0.003 0.000 0.267 59 K C -0.106 176.473 176.600 -0.035 0.000 1.028 59 K CA 0.987 57.177 56.287 -0.163 0.000 0.753 59 K CB -1.337 31.135 32.500 -0.047 0.000 1.288 59 K HN 0.655 nan 8.250 nan 0.000 0.473 60 R N 1.329 121.770 120.500 -0.099 0.000 2.510 60 R HA 0.302 4.643 4.340 0.003 0.000 0.294 60 R C -1.445 174.957 176.300 0.170 0.000 1.056 60 R CA -0.866 55.259 56.100 0.042 0.000 0.918 60 R CB 0.983 31.266 30.300 -0.028 0.000 1.187 60 R HN 0.139 nan 8.270 nan 0.000 0.437 61 L N 3.829 125.246 121.223 0.323 0.000 2.292 61 L HA 0.542 4.883 4.340 0.003 0.000 0.284 61 L C -1.028 175.970 176.870 0.214 0.000 1.065 61 L CA 0.348 55.389 54.840 0.334 0.000 0.806 61 L CB 1.577 43.843 42.059 0.345 0.000 1.175 61 L HN 0.748 nan 8.230 nan 0.000 0.431 62 S N 3.551 119.346 115.700 0.158 0.000 2.564 62 S HA 1.000 5.471 4.470 0.003 0.000 0.274 62 S C -0.860 173.802 174.600 0.103 0.000 1.124 62 S CA -0.355 57.913 58.200 0.113 0.000 0.869 62 S CB 1.701 64.937 63.200 0.061 0.000 1.105 62 S HN 1.104 nan 8.310 nan 0.000 0.472 63 A N 1.480 124.349 122.820 0.082 0.000 2.549 63 A HA 0.864 5.185 4.320 0.003 0.000 0.297 63 A C -1.292 176.303 177.584 0.018 0.000 1.061 63 A CA -0.757 51.312 52.037 0.054 0.000 0.690 63 A CB 1.308 20.343 19.000 0.058 0.000 1.287 63 A HN 1.252 nan 8.150 nan 0.000 0.402 64 I N 1.604 122.174 120.570 0.001 0.000 2.686 64 I HA 0.758 4.929 4.170 0.003 0.000 0.295 64 I C -1.610 174.457 176.117 -0.083 0.000 1.114 64 I CA -0.988 60.306 61.300 -0.010 0.000 1.038 64 I CB 2.004 40.031 38.000 0.045 0.000 1.238 64 I HN 0.724 nan 8.210 nan 0.000 0.420 65 V N 6.950 126.783 119.914 -0.135 0.000 2.623 65 V HA 0.814 4.936 4.120 0.003 0.000 0.304 65 V C -0.845 175.213 176.094 -0.060 0.000 1.054 65 V CA 0.237 62.411 62.300 -0.210 0.000 0.882 65 V CB 1.955 33.490 31.823 -0.479 0.000 1.002 65 V HN 0.897 nan 8.190 nan 0.000 0.424 66 S N 5.412 121.081 115.700 -0.052 0.000 2.632 66 S HA 0.840 5.311 4.470 0.003 0.000 0.289 66 S C -1.395 173.158 174.600 -0.078 0.000 1.115 66 S CA -0.716 57.514 58.200 0.050 0.000 0.889 66 S CB 1.896 65.138 63.200 0.069 0.000 1.116 66 S HN 0.749 nan 8.310 nan 0.000 0.486 67 Y N 0.223 120.592 120.300 0.114 0.000 2.524 67 Y HA 0.579 5.130 4.550 0.003 0.000 0.344 67 Y C -2.493 173.428 175.900 0.036 0.000 1.012 67 Y CA -2.189 55.945 58.100 0.056 0.000 1.068 67 Y CB 1.373 39.878 38.460 0.076 0.000 1.249 67 Y HN 0.487 nan 8.280 nan 0.000 0.468 68 P HA 0.113 nan 4.420 nan 0.000 0.264 68 P C 0.617 177.983 177.300 0.109 0.000 1.183 68 P CA 1.798 64.965 63.100 0.111 0.000 0.763 68 P CB 0.500 32.251 31.700 0.085 0.000 0.807 69 G N 1.932 110.778 108.800 0.078 0.000 2.424 69 G HA2 -0.028 3.933 3.960 0.003 0.000 0.207 69 G HA3 -0.028 3.933 3.960 0.003 0.000 0.207 69 G C 0.747 175.689 174.900 0.069 0.000 1.061 69 G CA 0.219 45.357 45.100 0.063 0.000 0.657 69 G HN 1.122 nan 8.290 nan 0.000 0.508 70 G N -0.791 108.068 108.800 0.098 0.000 2.168 70 G HA2 0.182 4.143 3.960 0.003 0.000 0.197 70 G HA3 0.182 4.143 3.960 0.003 0.000 0.197 70 G C 0.455 175.422 174.900 0.111 0.000 0.997 70 G CA 1.337 46.492 45.100 0.091 0.000 0.658 70 G HN 2.225 nan 8.290 nan 0.000 0.513 71 S N 0.526 116.313 115.700 0.144 0.000 2.515 71 S HA 0.541 5.013 4.470 0.003 0.000 0.285 71 S C 0.451 175.189 174.600 0.230 0.000 1.265 71 S CA 1.119 59.425 58.200 0.177 0.000 1.079 71 S CB 0.663 63.981 63.200 0.197 0.000 0.877 71 S HN 1.988 nan 8.310 nan 0.000 0.493 72 S N 3.790 119.605 115.700 0.192 0.000 2.548 72 S HA 0.770 5.241 4.470 0.003 0.000 0.276 72 S C -0.686 174.018 174.600 0.173 0.000 1.129 72 S CA -0.483 57.827 58.200 0.184 0.000 0.931 72 S CB 1.471 64.741 63.200 0.116 0.000 1.068 72 S HN 1.240 nan 8.310 nan 0.000 0.480 73 A N 2.226 125.152 122.820 0.177 0.000 2.340 73 A HA 0.927 5.249 4.320 0.003 0.000 0.331 73 A C 0.228 177.846 177.584 0.056 0.000 1.140 73 A CA -0.447 51.675 52.037 0.140 0.000 0.801 73 A CB 1.459 20.592 19.000 0.223 0.000 1.234 73 A HN 1.568 nan 8.150 nan 0.000 0.469 74 T N -1.221 113.371 114.554 0.063 0.000 2.916 74 T HA 0.698 5.050 4.350 0.003 0.000 0.292 74 T C -1.195 173.542 174.700 0.062 0.000 1.055 74 T CA -0.585 61.541 62.100 0.044 0.000 1.009 74 T CB 1.426 70.319 68.868 0.042 0.000 1.118 74 T HN 1.784 nan 8.240 nan 0.000 0.497 75 V N 1.415 121.366 119.914 0.063 0.000 2.932 75 V HA 0.806 4.928 4.120 0.003 0.000 0.307 75 V C -1.241 174.915 176.094 0.103 0.000 1.147 75 V CA -0.258 62.094 62.300 0.087 0.000 0.951 75 V CB 2.370 34.247 31.823 0.091 0.000 1.031 75 V HN 1.225 nan 8.190 nan 0.000 0.426 76 S N 4.266 120.043 115.700 0.128 0.000 2.546 76 S HA 0.793 5.265 4.470 0.003 0.000 0.274 76 S C -2.127 172.623 174.600 0.249 0.000 1.121 76 S CA -0.423 57.871 58.200 0.156 0.000 0.887 76 S CB 1.869 65.132 63.200 0.104 0.000 1.094 76 S HN 0.866 nan 8.310 nan 0.000 0.474 77 Y N 1.579 121.927 120.300 0.080 0.000 2.401 77 Y HA 0.340 4.892 4.550 0.003 0.000 0.330 77 Y C -1.563 174.389 175.900 0.087 0.000 1.071 77 Y CA -1.094 57.052 58.100 0.077 0.000 1.049 77 Y CB 1.136 39.646 38.460 0.083 0.000 1.239 77 Y HN 0.546 nan 8.280 nan 0.000 0.437 78 D N 5.011 125.173 120.400 -0.397 0.000 2.343 78 D HA 0.408 5.049 4.640 0.003 0.000 0.255 78 D C -0.919 175.052 176.300 -0.548 0.000 1.187 78 D CA 0.593 54.391 54.000 -0.336 0.000 0.875 78 D CB 1.757 42.416 40.800 -0.236 0.000 1.136 78 D HN 0.362 nan 8.370 nan 0.000 0.469 79 V N 2.253 122.050 119.914 -0.195 0.000 3.000 79 V HA 0.161 4.283 4.120 0.003 0.000 0.300 79 V C -1.789 174.350 176.094 0.074 0.000 1.251 79 V CA -0.867 61.379 62.300 -0.090 0.000 0.972 79 V CB 2.717 34.566 31.823 0.043 0.000 1.065 79 V HN 0.339 nan 8.190 nan 0.000 0.431 80 D N 4.913 125.335 120.400 0.036 0.000 2.467 80 D HA 0.352 4.993 4.640 0.003 0.000 0.220 80 D C 1.074 177.381 176.300 0.013 0.000 1.103 80 D CA -0.153 53.879 54.000 0.054 0.000 0.886 80 D CB 1.021 41.812 40.800 -0.015 0.000 1.025 80 D HN 0.534 nan 8.370 nan 0.000 0.514 81 L N 2.917 124.150 121.223 0.016 0.000 2.141 81 L HA -0.120 4.221 4.340 0.003 0.000 0.209 81 L C 2.272 179.067 176.870 -0.125 0.000 1.094 81 L CA 0.216 54.993 54.840 -0.104 0.000 0.763 81 L CB -0.484 41.384 42.059 -0.319 0.000 0.908 81 L HN 0.463 nan 8.230 nan 0.000 0.437 82 N N 1.311 119.897 118.700 -0.190 0.000 2.165 82 N HA -0.287 4.455 4.740 0.003 0.000 0.200 82 N C 1.088 176.385 175.510 -0.355 0.000 0.991 82 N CA 2.168 54.932 53.050 -0.476 0.000 0.904 82 N CB -0.182 37.954 38.487 -0.584 0.000 1.068 82 N HN 0.336 nan 8.380 nan 0.000 0.530 83 N N -0.573 118.006 118.700 -0.202 0.000 2.251 83 N HA 0.216 4.958 4.740 0.003 0.000 0.217 83 N C 0.498 175.976 175.510 -0.053 0.000 1.124 83 N CA -0.080 52.901 53.050 -0.116 0.000 0.843 83 N CB 0.491 38.927 38.487 -0.084 0.000 1.024 83 N HN 0.294 nan 8.380 nan 0.000 0.501 84 I N -0.758 119.783 120.570 -0.049 0.000 3.366 84 I HA 0.177 4.349 4.170 0.003 0.000 0.267 84 I C 0.320 176.438 176.117 0.002 0.000 1.149 84 I CA 0.260 61.555 61.300 -0.007 0.000 1.436 84 I CB 0.289 38.294 38.000 0.009 0.000 1.379 84 I HN -0.061 nan 8.210 nan 0.000 0.460 85 L N 3.259 124.473 121.223 -0.014 0.000 2.371 85 L HA 0.302 4.644 4.340 0.003 0.000 0.272 85 L C -1.963 174.931 176.870 0.038 0.000 1.124 85 L CA -1.780 53.067 54.840 0.012 0.000 0.816 85 L CB 0.124 42.184 42.059 0.001 0.000 1.129 85 L HN 0.008 nan 8.230 nan 0.000 0.448 86 P HA -0.007 nan 4.420 nan 0.000 0.274 86 P C -0.017 177.381 177.300 0.162 0.000 1.260 86 P CA -0.386 62.789 63.100 0.124 0.000 0.793 86 P CB 0.507 32.292 31.700 0.141 0.000 1.048 87 E N -0.577 119.754 120.200 0.217 0.000 2.358 87 E HA -0.081 4.270 4.350 0.003 0.000 0.195 87 E C -0.480 176.144 176.600 0.040 0.000 1.010 87 E CA 0.366 56.880 56.400 0.190 0.000 0.856 87 E CB -0.100 29.750 29.700 0.249 0.000 0.795 87 E HN 0.363 nan 8.360 nan 0.000 0.504 88 W N 0.830 122.263 121.300 0.222 0.000 2.702 88 W HA 0.473 5.134 4.660 0.002 0.000 0.331 88 W C -0.560 176.025 176.519 0.110 0.000 1.049 88 W CA -0.826 56.631 57.345 0.185 0.000 1.230 88 W CB 1.924 31.453 29.460 0.116 0.000 1.408 88 W HN -0.095 nan 8.180 nan 0.000 0.492 89 V N -0.086 120.017 119.914 0.314 0.000 3.167 89 V HA 0.708 4.830 4.120 0.003 0.000 0.310 89 V C -0.740 175.421 176.094 0.112 0.000 1.207 89 V CA -1.788 60.603 62.300 0.152 0.000 1.059 89 V CB 2.130 33.984 31.823 0.052 0.000 1.079 89 V HN 0.583 nan 8.190 nan 0.000 0.446 90 R N -0.034 120.462 120.500 -0.007 0.000 2.803 90 R HA 0.853 5.195 4.340 0.003 0.000 0.276 90 R C -1.192 174.954 176.300 -0.257 0.000 0.978 90 R CA -0.595 55.461 56.100 -0.075 0.000 0.939 90 R CB 2.323 32.570 30.300 -0.087 0.000 1.179 90 R HN 0.996 nan 8.270 nan 0.000 0.472 91 V N -1.043 118.702 119.914 -0.281 0.000 2.715 91 V HA 1.012 5.134 4.120 0.003 0.000 0.310 91 V C -0.058 175.800 176.094 -0.393 0.000 1.054 91 V CA -0.412 61.596 62.300 -0.487 0.000 0.928 91 V CB 1.637 33.129 31.823 -0.551 0.000 1.007 91 V HN 0.909 nan 8.190 nan 0.000 0.437 92 G N 2.239 110.526 108.800 -0.854 0.000 2.600 92 G HA2 0.662 4.623 3.960 0.003 0.000 0.293 92 G HA3 0.662 4.623 3.960 0.003 0.000 0.293 92 G C -1.995 172.447 174.900 -0.763 0.000 1.408 92 G CA -0.994 43.651 45.100 -0.759 0.000 0.782 92 G HN 0.886 nan 8.290 nan 0.000 0.482 93 L N 1.093 122.023 121.223 -0.490 0.000 2.385 93 L HA 0.734 5.076 4.340 0.003 0.000 0.273 93 L C 0.171 176.990 176.870 -0.085 0.000 0.990 93 L CA -0.815 53.789 54.840 -0.393 0.000 0.821 93 L CB 2.311 43.884 42.059 -0.811 0.000 1.279 93 L HN 0.776 nan 8.230 nan 0.000 0.412 94 S N 2.091 117.745 115.700 -0.077 0.000 2.599 94 S HA 0.988 5.459 4.470 0.003 0.000 0.287 94 S C -0.937 173.557 174.600 -0.177 0.000 1.105 94 S CA -0.422 57.679 58.200 -0.164 0.000 0.899 94 S CB 2.554 65.568 63.200 -0.309 0.000 1.100 94 S HN 0.836 nan 8.310 nan 0.000 0.482 95 A N 1.024 123.751 122.820 -0.156 0.000 2.594 95 A HA 0.951 5.273 4.320 0.003 0.000 0.291 95 A C -0.447 177.077 177.584 -0.100 0.000 1.105 95 A CA -0.409 51.560 52.037 -0.112 0.000 0.694 95 A CB 1.403 20.348 19.000 -0.092 0.000 1.291 95 A HN 2.078 nan 8.150 nan 0.000 0.410 96 S N -0.519 115.140 115.700 -0.068 0.000 2.579 96 S HA 0.884 5.356 4.470 0.003 0.000 0.272 96 S C -0.456 174.120 174.600 -0.040 0.000 1.141 96 S CA 0.043 58.205 58.200 -0.064 0.000 0.843 96 S CB 1.481 64.638 63.200 -0.072 0.000 1.122 96 S HN 1.928 nan 8.310 nan 0.000 0.468 97 T N -1.372 113.153 114.554 -0.049 0.000 2.924 97 T HA 0.887 5.238 4.350 0.003 0.000 0.291 97 T C 0.499 175.153 174.700 -0.077 0.000 1.045 97 T CA -0.241 61.831 62.100 -0.046 0.000 1.015 97 T CB 1.356 70.202 68.868 -0.037 0.000 1.103 97 T HN 1.107 nan 8.240 nan 0.000 0.496 98 G N 0.209 108.947 108.800 -0.104 0.000 3.267 98 G HA2 0.444 4.406 3.960 0.003 0.000 0.200 98 G HA3 0.444 4.406 3.960 0.003 0.000 0.200 98 G C 0.598 175.379 174.900 -0.198 0.000 1.603 98 G CA -0.074 44.938 45.100 -0.147 0.000 0.753 98 G HN 0.749 nan 8.290 nan 0.000 0.755 99 L N -0.315 120.721 121.223 -0.311 0.000 2.005 99 L HA 0.315 4.656 4.340 0.003 0.000 0.207 99 L C 0.872 177.423 176.870 -0.531 0.000 1.072 99 L CA 0.809 55.369 54.840 -0.467 0.000 0.744 99 L CB -0.908 40.756 42.059 -0.658 0.000 0.895 99 L HN 0.325 nan 8.230 nan 0.000 0.433 100 Y N 1.117 121.314 120.300 -0.172 0.000 2.299 100 Y HA 0.454 5.005 4.550 0.003 0.000 0.335 100 Y C 0.390 176.232 175.900 -0.096 0.000 1.287 100 Y CA -0.528 57.496 58.100 -0.127 0.000 1.424 100 Y CB 0.294 38.666 38.460 -0.147 0.000 1.326 100 Y HN 0.160 nan 8.280 nan 0.000 0.567 101 K N 0.122 120.593 120.400 0.117 0.000 2.556 101 K HA 0.685 5.007 4.320 0.003 0.000 0.274 101 K C -1.734 174.905 176.600 0.066 0.000 0.966 101 K CA -1.144 55.175 56.287 0.052 0.000 0.865 101 K CB 3.120 35.630 32.500 0.018 0.000 1.444 101 K HN 0.737 nan 8.250 nan 0.000 0.433 102 E N -0.054 120.178 120.200 0.052 0.000 2.407 102 E HA 0.220 4.571 4.350 0.003 0.000 0.279 102 E C -1.115 175.518 176.600 0.055 0.000 1.012 102 E CA -1.046 55.392 56.400 0.063 0.000 0.800 102 E CB 1.601 31.352 29.700 0.084 0.000 1.276 102 E HN 0.675 nan 8.360 nan 0.000 0.452 103 T N -0.359 114.234 114.554 0.066 0.000 2.919 103 T HA 0.279 4.631 4.350 0.003 0.000 0.302 103 T C -0.143 174.608 174.700 0.085 0.000 1.031 103 T CA -0.485 61.653 62.100 0.063 0.000 1.127 103 T CB 0.012 68.922 68.868 0.070 0.000 0.952 103 T HN 0.522 nan 8.240 nan 0.000 0.540 104 N N 1.423 120.160 118.700 0.060 0.000 2.918 104 N HA 0.274 5.016 4.740 0.003 0.000 0.270 104 N C -1.104 174.441 175.510 0.057 0.000 1.536 104 N CA -0.520 52.571 53.050 0.068 0.000 0.877 104 N CB 1.043 39.539 38.487 0.014 0.000 1.190 104 N HN 0.599 nan 8.380 nan 0.000 0.492 105 T N 1.559 116.182 114.554 0.116 0.000 2.767 105 T HA 0.340 4.691 4.350 0.003 0.000 0.288 105 T C 0.194 174.984 174.700 0.151 0.000 0.963 105 T CA -0.318 61.838 62.100 0.095 0.000 1.019 105 T CB 0.975 69.908 68.868 0.109 0.000 0.923 105 T HN 0.112 nan 8.240 nan 0.000 0.468 106 I N 4.745 125.357 120.570 0.070 0.000 2.321 106 I HA 0.212 4.383 4.170 0.003 0.000 0.291 106 I C 0.607 176.896 176.117 0.287 0.000 0.998 106 I CA -0.512 60.886 61.300 0.163 0.000 1.227 106 I CB 1.219 39.202 38.000 -0.028 0.000 1.368 106 I HN 0.573 nan 8.210 nan 0.000 0.466 107 L N 4.661 126.103 121.223 0.365 0.000 2.354 107 L HA 0.086 4.428 4.340 0.003 0.000 0.212 107 L C 0.834 177.983 176.870 0.466 0.000 1.091 107 L CA 0.680 55.742 54.840 0.369 0.000 0.828 107 L CB -0.172 42.022 42.059 0.225 0.000 0.973 107 L HN 0.809 nan 8.230 nan 0.000 0.461 108 S N -2.834 113.181 115.700 0.525 0.000 2.567 108 S HA 0.534 5.005 4.470 0.003 0.000 0.270 108 S C -2.121 172.893 174.600 0.690 0.000 1.152 108 S CA -0.795 57.689 58.200 0.474 0.000 0.835 108 S CB 1.521 64.891 63.200 0.284 0.000 1.115 108 S HN 0.085 nan 8.310 nan 0.000 0.459 109 W N 1.512 123.079 121.300 0.445 0.000 3.615 109 W HA 0.727 5.389 4.660 0.003 0.000 0.319 109 W C -1.712 175.038 176.519 0.386 0.000 1.172 109 W CA -0.342 57.311 57.345 0.512 0.000 1.240 109 W CB 1.601 31.471 29.460 0.683 0.000 1.313 109 W HN 0.844 nan 8.180 nan 0.000 0.487 110 S N 4.944 120.795 115.700 0.251 0.000 2.542 110 S HA 0.827 5.299 4.470 0.003 0.000 0.293 110 S C -1.882 172.513 174.600 -0.342 0.000 1.089 110 S CA -0.447 57.647 58.200 -0.175 0.000 0.961 110 S CB 1.647 64.856 63.200 0.016 0.000 1.062 110 S HN 0.316 nan 8.310 nan 0.000 0.483 111 F N 1.605 120.939 119.950 -1.026 0.000 2.596 111 F HA 0.576 5.104 4.527 0.002 0.000 0.311 111 F C -1.021 174.445 175.800 -0.558 0.000 1.116 111 F CA -0.109 57.389 58.000 -0.838 0.000 0.957 111 F CB 1.688 39.876 39.000 -1.352 0.000 1.250 111 F HN 0.474 nan 8.300 nan 0.000 0.444 112 T N 3.506 117.525 114.554 -0.891 0.000 2.881 112 T HA 0.569 4.921 4.350 0.003 0.000 0.290 112 T C -1.221 173.037 174.700 -0.736 0.000 1.000 112 T CA -0.801 60.971 62.100 -0.546 0.000 0.978 112 T CB 1.618 70.352 68.868 -0.224 0.000 0.997 112 T HN 0.577 nan 8.240 nan 0.000 0.443 113 S N 2.193 117.661 115.700 -0.386 0.000 2.526 113 S HA 0.744 5.215 4.470 0.003 0.000 0.293 113 S C -1.357 173.239 174.600 -0.005 0.000 1.092 113 S CA -0.796 57.325 58.200 -0.132 0.000 0.980 113 S CB 0.880 64.155 63.200 0.126 0.000 1.048 113 S HN 0.608 nan 8.310 nan 0.000 0.483 114 K N 2.839 123.259 120.400 0.033 0.000 2.468 114 K HA 0.571 4.893 4.320 0.003 0.000 0.252 114 K C -1.653 174.965 176.600 0.030 0.000 0.932 114 K CA -0.516 55.782 56.287 0.019 0.000 0.794 114 K CB 1.972 34.463 32.500 -0.015 0.000 1.241 114 K HN 0.521 nan 8.250 nan 0.000 0.428 115 L N 4.147 125.365 121.223 -0.008 0.000 2.376 115 L HA 0.535 4.877 4.340 0.003 0.000 0.275 115 L C -1.072 175.753 176.870 -0.076 0.000 0.987 115 L CA -0.573 54.227 54.840 -0.066 0.000 0.828 115 L CB 1.277 43.240 42.059 -0.161 0.000 1.249 115 L HN 0.665 nan 8.230 nan 0.000 0.409 116 K N 1.245 121.594 120.400 -0.085 0.000 2.433 116 K HA 0.674 4.996 4.320 0.003 0.000 0.252 116 K C -0.342 176.197 176.600 -0.102 0.000 1.015 116 K CA -0.633 55.609 56.287 -0.075 0.000 0.860 116 K CB 2.536 35.009 32.500 -0.045 0.000 1.359 116 K HN 0.522 nan 8.250 nan 0.000 0.452 117 T N -2.451 112.057 114.554 -0.076 0.000 3.277 117 T HA 0.114 4.466 4.350 0.003 0.000 0.136 117 T C -0.278 174.394 174.700 -0.046 0.000 0.874 117 T CA -0.295 61.761 62.100 -0.074 0.000 0.823 117 T CB -0.043 68.773 68.868 -0.088 0.000 1.493 117 T HN 0.468 nan 8.240 nan 0.000 0.296 118 N N 2.327 121.004 118.700 -0.039 0.000 2.538 118 N HA 0.441 5.182 4.740 0.003 0.000 0.291 118 N C -0.837 174.659 175.510 -0.024 0.000 1.323 118 N CA 0.257 53.290 53.050 -0.028 0.000 0.934 118 N CB 0.821 39.293 38.487 -0.025 0.000 1.255 118 N HN 0.785 nan 8.380 nan 0.000 0.509 119 S N -3.238 112.447 115.700 -0.025 0.000 2.710 119 S HA 0.134 4.605 4.470 0.003 0.000 0.274 119 S C 0.717 175.303 174.600 -0.024 0.000 1.029 119 S CA -0.676 57.511 58.200 -0.022 0.000 0.864 119 S CB 0.689 63.878 63.200 -0.018 0.000 1.103 119 S HN -0.044 nan 8.310 nan 0.000 0.460 120 T N 1.771 116.312 114.554 -0.023 0.000 2.450 120 T HA -0.101 4.250 4.350 0.003 0.000 0.250 120 T C 1.259 175.945 174.700 -0.023 0.000 1.264 120 T CA 2.276 64.361 62.100 -0.024 0.000 1.191 120 T CB -1.143 67.712 68.868 -0.022 0.000 0.862 120 T HN 1.535 nan 8.240 nan 0.000 0.411 121 A N 3.362 126.171 122.820 -0.018 0.000 2.513 121 A HA 0.248 4.570 4.320 0.003 0.000 0.274 121 A C -0.242 177.334 177.584 -0.013 0.000 1.115 121 A CA -0.383 51.646 52.037 -0.013 0.000 0.792 121 A CB -0.440 18.555 19.000 -0.009 0.000 1.053 121 A HN 0.609 nan 8.150 nan 0.000 0.515 122 D N 2.021 122.413 120.400 -0.013 0.000 2.193 122 D HA 0.509 5.150 4.640 0.003 0.000 0.244 122 D C 1.030 177.325 176.300 -0.008 0.000 1.064 122 D CA -0.101 53.888 54.000 -0.018 0.000 0.845 122 D CB 1.315 42.101 40.800 -0.024 0.000 1.148 122 D HN 0.398 nan 8.370 nan 0.000 0.464 123 A N 2.634 125.445 122.820 -0.014 0.000 2.039 123 A HA -0.314 4.008 4.320 0.003 0.000 0.228 123 A C 0.782 178.385 177.584 0.031 0.000 1.379 123 A CA 1.830 53.866 52.037 -0.001 0.000 0.704 123 A CB -0.589 18.393 19.000 -0.029 0.000 0.831 123 A HN 0.716 nan 8.150 nan 0.000 0.514 124 Q N -2.582 117.233 119.800 0.025 0.000 2.426 124 Q HA 0.508 4.850 4.340 0.003 0.000 0.278 124 Q C -1.401 174.632 176.000 0.054 0.000 1.007 124 Q CA 0.168 56.010 55.803 0.064 0.000 0.850 124 Q CB 2.330 31.136 28.738 0.113 0.000 1.427 124 Q HN 0.656 nan 8.270 nan 0.000 0.391 125 S N 1.435 117.183 115.700 0.081 0.000 2.547 125 S HA 0.789 5.260 4.470 0.003 0.000 0.270 125 S C -2.085 172.587 174.600 0.121 0.000 1.150 125 S CA -0.746 57.501 58.200 0.077 0.000 0.850 125 S CB 1.829 65.050 63.200 0.035 0.000 1.118 125 S HN 0.478 nan 8.310 nan 0.000 0.461 126 L N 2.090 123.394 121.223 0.135 0.000 2.408 126 L HA 0.824 5.166 4.340 0.003 0.000 0.268 126 L C -1.465 175.484 176.870 0.132 0.000 0.986 126 L CA -0.145 54.804 54.840 0.182 0.000 0.820 126 L CB 2.017 44.255 42.059 0.298 0.000 1.303 126 L HN 1.116 nan 8.230 nan 0.000 0.411 127 H N 4.215 123.286 119.070 0.002 0.000 2.782 127 H HA 0.676 5.234 4.556 0.002 0.000 0.347 127 H C -1.725 173.543 175.328 -0.100 0.000 1.038 127 H CA -0.626 55.348 56.048 -0.124 0.000 1.255 127 H CB 1.162 30.840 29.762 -0.140 0.000 1.623 127 H HN 0.514 nan 8.280 nan 0.000 0.525 128 F N 1.418 120.803 119.950 -0.942 0.000 2.563 128 F HA 0.795 5.324 4.527 0.002 0.000 0.316 128 F C -1.279 173.875 175.800 -1.076 0.000 1.076 128 F CA -0.851 56.545 58.000 -1.007 0.000 0.921 128 F CB 2.028 40.407 39.000 -1.036 0.000 1.209 128 F HN 0.390 nan 8.300 nan 0.000 0.462 129 T N 3.246 117.389 114.554 -0.686 0.000 2.937 129 T HA 0.539 4.891 4.350 0.003 0.000 0.297 129 T C -1.572 172.811 174.700 -0.529 0.000 0.991 129 T CA -0.375 61.452 62.100 -0.455 0.000 0.990 129 T CB 0.651 69.389 68.868 -0.217 0.000 0.991 129 T HN 0.449 nan 8.240 nan 0.000 0.440 130 F N 2.752 122.673 119.950 -0.048 0.000 2.402 130 F HA 0.453 4.981 4.527 0.003 0.000 0.355 130 F C 1.231 176.912 175.800 -0.198 0.000 1.123 130 F CA -0.994 56.874 58.000 -0.220 0.000 1.021 130 F CB 1.149 39.833 39.000 -0.527 0.000 1.160 130 F HN 0.432 nan 8.300 nan 0.000 0.451 131 N N 3.217 121.910 118.700 -0.011 0.000 2.238 131 N HA 0.030 4.772 4.740 0.003 0.000 0.222 131 N C -0.588 174.920 175.510 -0.004 0.000 1.133 131 N CA 0.194 53.257 53.050 0.023 0.000 0.854 131 N CB 0.614 39.126 38.487 0.042 0.000 1.041 131 N HN 0.787 nan 8.380 nan 0.000 0.510 132 Q N -0.558 119.154 119.800 -0.147 0.000 2.852 132 Q HA 0.121 4.463 4.340 0.003 0.000 0.250 132 Q C -2.027 173.834 176.000 -0.233 0.000 0.988 132 Q CA -0.566 55.191 55.803 -0.077 0.000 0.905 132 Q CB 0.048 28.820 28.738 0.056 0.000 1.896 132 Q HN -0.103 nan 8.270 nan 0.000 0.464 133 F N 1.524 121.557 119.950 0.139 0.000 2.469 133 F HA 0.544 5.072 4.527 0.002 0.000 0.332 133 F C 0.964 176.807 175.800 0.073 0.000 1.103 133 F CA -0.446 57.605 58.000 0.085 0.000 0.979 133 F CB 2.155 41.155 39.000 0.000 0.000 1.137 133 F HN 0.707 nan 8.300 nan 0.000 0.463 134 S N 1.706 117.534 115.700 0.214 0.000 2.617 134 S HA 0.103 4.574 4.470 0.003 0.000 0.259 134 S C 0.901 175.572 174.600 0.119 0.000 1.301 134 S CA -0.566 57.719 58.200 0.141 0.000 0.984 134 S CB 0.952 64.219 63.200 0.112 0.000 0.954 134 S HN 0.720 nan 8.310 nan 0.000 0.572 135 Q N 0.429 120.278 119.800 0.083 0.000 2.167 135 Q HA 0.063 4.404 4.340 0.003 0.000 0.202 135 Q C -0.099 175.930 176.000 0.047 0.000 0.970 135 Q CA 0.966 56.805 55.803 0.060 0.000 0.855 135 Q CB -0.277 28.489 28.738 0.047 0.000 0.911 135 Q HN 0.597 nan 8.270 nan 0.000 0.438 136 N N 1.127 119.856 118.700 0.047 0.000 2.746 136 N HA 0.197 4.938 4.740 0.003 0.000 0.250 136 N C -2.631 172.906 175.510 0.045 0.000 1.146 136 N CA -1.143 51.929 53.050 0.037 0.000 0.828 136 N CB 1.654 40.155 38.487 0.023 0.000 1.158 136 N HN 0.018 nan 8.380 nan 0.000 0.519 137 P HA 0.173 nan 4.420 nan 0.000 0.273 137 P C 0.439 177.769 177.300 0.050 0.000 1.428 137 P CA -0.193 62.952 63.100 0.074 0.000 0.995 137 P CB 0.665 32.414 31.700 0.081 0.000 1.286 138 K N 1.764 122.180 120.400 0.027 0.000 2.439 138 K HA -0.080 4.242 4.320 0.003 0.000 0.197 138 K C 0.553 177.108 176.600 -0.075 0.000 1.041 138 K CA 1.050 57.318 56.287 -0.032 0.000 0.970 138 K CB -0.022 32.431 32.500 -0.078 0.000 0.773 138 K HN 0.479 nan 8.250 nan 0.000 0.479 139 D N 0.198 120.593 120.400 -0.008 0.000 2.340 139 D HA 0.037 4.679 4.640 0.003 0.000 0.217 139 D C 0.293 176.591 176.300 -0.004 0.000 1.081 139 D CA -0.004 53.962 54.000 -0.057 0.000 0.842 139 D CB -0.061 40.735 40.800 -0.008 0.000 0.934 139 D HN 0.026 nan 8.370 nan 0.000 0.511 140 L N 0.661 121.931 121.223 0.077 0.000 2.341 140 L HA 0.454 4.796 4.340 0.003 0.000 0.278 140 L C -0.167 176.744 176.870 0.067 0.000 1.005 140 L CA -1.032 53.843 54.840 0.057 0.000 0.818 140 L CB 2.506 44.582 42.059 0.028 0.000 1.259 140 L HN -0.195 nan 8.230 nan 0.000 0.418 141 I N 4.613 125.174 120.570 -0.015 0.000 2.291 141 I HA 0.217 4.388 4.170 0.003 0.000 0.292 141 I C -0.249 175.844 176.117 -0.042 0.000 1.064 141 I CA -0.208 61.054 61.300 -0.063 0.000 1.269 141 I CB 0.578 38.459 38.000 -0.200 0.000 1.418 141 I HN 0.336 nan 8.210 nan 0.000 0.485 142 L N 7.428 128.633 121.223 -0.029 0.000 2.290 142 L HA 0.389 4.730 4.340 0.003 0.000 0.284 142 L C -0.061 176.781 176.870 -0.046 0.000 1.078 142 L CA -0.317 54.497 54.840 -0.042 0.000 0.815 142 L CB 0.636 42.671 42.059 -0.041 0.000 1.162 142 L HN 0.578 nan 8.230 nan 0.000 0.435 143 Q N 1.681 121.449 119.800 -0.054 0.000 2.377 143 Q HA 0.587 4.929 4.340 0.003 0.000 0.271 143 Q C 0.552 176.512 176.000 -0.067 0.000 1.077 143 Q CA -0.181 55.588 55.803 -0.057 0.000 0.820 143 Q CB 2.449 31.153 28.738 -0.057 0.000 1.347 143 Q HN 0.814 nan 8.270 nan 0.000 0.444 144 G N 2.312 111.075 108.800 -0.062 0.000 2.611 144 G HA2 -0.338 3.623 3.960 0.003 0.000 0.301 144 G HA3 -0.338 3.623 3.960 0.003 0.000 0.301 144 G C -0.019 174.845 174.900 -0.060 0.000 1.233 144 G CA 0.483 45.544 45.100 -0.064 0.000 0.993 144 G HN 0.757 nan 8.290 nan 0.000 0.553 145 D N 1.951 122.312 120.400 -0.065 0.000 2.340 145 D HA 0.438 5.080 4.640 0.003 0.000 0.220 145 D C 1.443 177.705 176.300 -0.064 0.000 1.039 145 D CA 0.870 54.835 54.000 -0.059 0.000 0.866 145 D CB -0.322 40.443 40.800 -0.057 0.000 0.913 145 D HN 0.897 nan 8.370 nan 0.000 0.523 146 A N 1.074 123.849 122.820 -0.076 0.000 2.546 146 A HA 0.389 4.710 4.320 0.003 0.000 0.243 146 A C 0.794 178.330 177.584 -0.079 0.000 1.063 146 A CA 0.213 52.195 52.037 -0.092 0.000 0.757 146 A CB 0.058 18.995 19.000 -0.105 0.000 0.991 146 A HN 0.208 nan 8.150 nan 0.000 0.503 147 S N 0.657 116.305 115.700 -0.087 0.000 2.661 147 S HA 0.784 5.255 4.470 0.003 0.000 0.268 147 S C -0.516 174.036 174.600 -0.080 0.000 1.162 147 S CA -0.074 58.085 58.200 -0.068 0.000 0.817 147 S CB 1.159 64.335 63.200 -0.041 0.000 1.141 147 S HN 1.851 nan 8.310 nan 0.000 0.477 148 T N -0.450 114.078 114.554 -0.044 0.000 2.829 148 T HA 0.693 5.044 4.350 0.003 0.000 0.280 148 T C -0.904 173.804 174.700 0.013 0.000 0.999 148 T CA -0.530 61.557 62.100 -0.022 0.000 0.983 148 T CB 1.050 69.934 68.868 0.026 0.000 0.968 148 T HN 0.832 nan 8.240 nan 0.000 0.446 149 D N 1.367 121.783 120.400 0.026 0.000 2.437 149 D HA 0.296 4.938 4.640 0.003 0.000 0.259 149 D C 1.204 177.537 176.300 0.055 0.000 1.118 149 D CA -0.671 53.350 54.000 0.034 0.000 1.017 149 D CB 0.834 41.652 40.800 0.031 0.000 1.120 149 D HN 0.502 nan 8.370 nan 0.000 0.541 150 S N -1.230 114.499 115.700 0.048 0.000 2.603 150 S HA -0.037 4.434 4.470 0.003 0.000 0.220 150 S C 0.428 175.064 174.600 0.061 0.000 0.967 150 S CA -0.079 58.152 58.200 0.052 0.000 0.920 150 S CB -0.248 62.976 63.200 0.040 0.000 0.773 150 S HN 0.412 nan 8.310 nan 0.000 0.529 151 D N 1.676 122.117 120.400 0.069 0.000 2.349 151 D HA 0.220 4.862 4.640 0.003 0.000 0.224 151 D C 1.447 177.810 176.300 0.106 0.000 1.029 151 D CA 0.801 54.848 54.000 0.078 0.000 0.879 151 D CB -0.217 40.629 40.800 0.077 0.000 0.906 151 D HN 0.587 nan 8.370 nan 0.000 0.528 152 G N 0.967 109.841 108.800 0.124 0.000 2.137 152 G HA2 -0.243 3.718 3.960 0.003 0.000 0.237 152 G HA3 -0.243 3.718 3.960 0.003 0.000 0.237 152 G C 0.019 175.088 174.900 0.281 0.000 1.002 152 G CA -0.407 44.800 45.100 0.180 0.000 0.702 152 G HN 0.200 nan 8.290 nan 0.000 0.515 153 N N -0.430 118.397 118.700 0.213 0.000 2.466 153 N HA 0.597 5.339 4.740 0.003 0.000 0.294 153 N C -0.274 175.262 175.510 0.045 0.000 1.129 153 N CA -0.631 52.547 53.050 0.214 0.000 0.931 153 N CB 1.877 40.447 38.487 0.138 0.000 1.193 153 N HN 0.344 nan 8.380 nan 0.000 0.500 154 L N 1.726 122.832 121.223 -0.196 0.000 2.264 154 L HA 0.253 4.594 4.340 0.003 0.000 0.287 154 L C -0.523 176.212 176.870 -0.225 0.000 1.039 154 L CA -0.275 54.311 54.840 -0.422 0.000 0.829 154 L CB 0.422 41.823 42.059 -1.097 0.000 1.211 154 L HN 0.242 nan 8.230 nan 0.000 0.427 155 Q N 5.936 125.655 119.800 -0.135 0.000 2.377 155 Q HA 0.198 4.540 4.340 0.003 0.000 0.249 155 Q C 0.855 176.790 176.000 -0.108 0.000 1.005 155 Q CA -0.086 55.666 55.803 -0.084 0.000 0.912 155 Q CB 1.595 30.308 28.738 -0.042 0.000 1.223 155 Q HN 0.857 nan 8.270 nan 0.000 0.459 156 L N 1.164 122.316 121.223 -0.117 0.000 2.141 156 L HA -0.100 4.242 4.340 0.003 0.000 0.209 156 L C 1.207 178.021 176.870 -0.094 0.000 1.094 156 L CA 1.131 55.894 54.840 -0.128 0.000 0.763 156 L CB -0.127 41.844 42.059 -0.146 0.000 0.908 156 L HN 0.548 nan 8.230 nan 0.000 0.437 157 T N -3.444 111.070 114.554 -0.067 0.000 2.924 157 T HA 0.405 4.756 4.350 0.003 0.000 0.291 157 T C 0.073 174.749 174.700 -0.040 0.000 1.045 157 T CA -1.051 61.016 62.100 -0.055 0.000 1.015 157 T CB 1.840 70.680 68.868 -0.048 0.000 1.103 157 T HN -0.119 nan 8.240 nan 0.000 0.496 158 R N 0.801 121.278 120.500 -0.038 0.000 2.538 158 R HA 0.371 4.712 4.340 0.003 0.000 0.282 158 R C -0.836 175.454 176.300 -0.018 0.000 1.009 158 R CA -0.047 56.035 56.100 -0.029 0.000 1.063 158 R CB 0.381 30.663 30.300 -0.030 0.000 0.945 158 R HN 0.538 nan 8.270 nan 0.000 0.414 159 V N 2.165 122.071 119.914 -0.012 0.000 2.638 159 V HA 0.205 4.327 4.120 0.003 0.000 0.306 159 V C -0.423 175.670 176.094 -0.002 0.000 1.052 159 V CA -0.541 61.758 62.300 -0.003 0.000 0.885 159 V CB 2.409 34.234 31.823 0.005 0.000 0.999 159 V HN 0.728 nan 8.190 nan 0.000 0.424 160 S N 4.655 120.355 115.700 -0.000 0.000 2.566 160 S HA 0.423 4.894 4.470 0.003 0.000 0.324 160 S C 0.198 174.801 174.600 0.005 0.000 1.081 160 S CA -0.606 57.594 58.200 0.000 0.000 1.105 160 S CB 0.443 63.642 63.200 -0.003 0.000 0.981 160 S HN 0.878 nan 8.310 nan 0.000 0.464 161 N N 2.473 121.177 118.700 0.007 0.000 2.688 161 N HA -0.239 4.503 4.740 0.003 0.000 0.258 161 N C 0.949 176.467 175.510 0.014 0.000 1.016 161 N CA 0.562 53.618 53.050 0.010 0.000 0.747 161 N CB -1.132 37.360 38.487 0.009 0.000 0.895 161 N HN 1.192 nan 8.380 nan 0.000 0.543 162 G N -0.599 108.210 108.800 0.016 0.000 2.257 162 G HA2 -0.378 3.583 3.960 0.003 0.000 0.267 162 G HA3 -0.378 3.583 3.960 0.003 0.000 0.267 162 G C 0.079 174.992 174.900 0.021 0.000 0.984 162 G CA 0.901 46.014 45.100 0.021 0.000 0.626 162 G HN 1.087 nan 8.290 nan 0.000 0.540 163 S N 2.347 118.056 115.700 0.016 0.000 2.438 163 S HA 0.686 5.158 4.470 0.003 0.000 0.316 163 S C -2.072 172.535 174.600 0.011 0.000 1.084 163 S CA -1.027 57.182 58.200 0.015 0.000 1.107 163 S CB 2.286 65.493 63.200 0.013 0.000 0.981 163 S HN 0.254 nan 8.310 nan 0.000 0.466 164 P HA 0.240 nan 4.420 nan 0.000 0.271 164 P C -0.865 176.436 177.300 0.001 0.000 1.218 164 P CA -0.341 62.765 63.100 0.010 0.000 0.780 164 P CB 0.592 32.304 31.700 0.021 0.000 0.901 165 Q N 0.439 120.233 119.800 -0.011 0.000 2.241 165 Q HA 0.405 4.747 4.340 0.003 0.000 0.262 165 Q C 0.131 176.110 176.000 -0.034 0.000 1.014 165 Q CA -0.758 55.032 55.803 -0.022 0.000 0.885 165 Q CB 1.330 30.052 28.738 -0.026 0.000 1.311 165 Q HN 0.364 nan 8.270 nan 0.000 0.461 166 S N 1.820 117.491 115.700 -0.048 0.000 2.603 166 S HA 0.140 4.612 4.470 0.003 0.000 0.268 166 S C 0.010 174.565 174.600 -0.074 0.000 1.317 166 S CA -0.372 57.786 58.200 -0.071 0.000 1.012 166 S CB 0.155 63.300 63.200 -0.091 0.000 0.926 166 S HN 0.621 nan 8.310 nan 0.000 0.539 167 N N 0.982 119.629 118.700 -0.088 0.000 2.705 167 N HA -0.164 4.578 4.740 0.003 0.000 0.255 167 N C -0.752 174.711 175.510 -0.077 0.000 1.008 167 N CA 0.552 53.549 53.050 -0.088 0.000 0.742 167 N CB -1.055 37.377 38.487 -0.091 0.000 0.906 167 N HN 0.404 nan 8.380 nan 0.000 0.541 168 S N -0.192 115.466 115.700 -0.071 0.000 2.501 168 S HA 0.703 5.174 4.470 0.003 0.000 0.301 168 S C -0.014 174.540 174.600 -0.077 0.000 1.096 168 S CA -0.637 57.523 58.200 -0.068 0.000 1.063 168 S CB 1.698 64.865 63.200 -0.056 0.000 1.042 168 S HN 0.232 nan 8.310 nan 0.000 0.494 169 V N 1.689 121.551 119.914 -0.085 0.000 2.680 169 V HA 1.041 5.163 4.120 0.003 0.000 0.309 169 V C 0.298 176.332 176.094 -0.100 0.000 1.052 169 V CA -0.571 61.668 62.300 -0.101 0.000 0.908 169 V CB 1.136 32.889 31.823 -0.117 0.000 1.001 169 V HN 1.044 nan 8.190 nan 0.000 0.431 170 G N 2.885 111.617 108.800 -0.112 0.000 2.718 170 G HA2 0.767 4.729 3.960 0.003 0.000 0.295 170 G HA3 0.767 4.729 3.960 0.003 0.000 0.295 170 G C -1.439 173.385 174.900 -0.127 0.000 1.421 170 G CA -1.065 43.969 45.100 -0.110 0.000 0.902 170 G HN 0.768 nan 8.290 nan 0.000 0.501 171 R N -0.444 119.992 120.500 -0.107 0.000 2.740 171 R HA 0.781 5.122 4.340 0.003 0.000 0.273 171 R C -1.212 175.050 176.300 -0.062 0.000 0.998 171 R CA -1.001 55.057 56.100 -0.071 0.000 0.900 171 R CB 2.649 32.927 30.300 -0.037 0.000 1.223 171 R HN 0.858 nan 8.270 nan 0.000 0.466 172 A N 2.603 125.383 122.820 -0.066 0.000 2.375 172 A HA 0.649 4.971 4.320 0.003 0.000 0.295 172 A C -1.344 176.232 177.584 -0.014 0.000 1.066 172 A CA -0.606 51.393 52.037 -0.063 0.000 0.722 172 A CB 0.904 19.825 19.000 -0.132 0.000 1.206 172 A HN 0.410 nan 8.150 nan 0.000 0.435 173 L N 1.856 123.092 121.223 0.023 0.000 2.346 173 L HA 0.449 4.791 4.340 0.003 0.000 0.274 173 L C -0.202 176.728 176.870 0.099 0.000 1.007 173 L CA -0.578 54.278 54.840 0.026 0.000 0.818 173 L CB 1.306 43.315 42.059 -0.083 0.000 1.284 173 L HN 0.694 nan 8.230 nan 0.000 0.424 174 Y N 0.789 121.098 120.300 0.016 0.000 2.597 174 Y HA -0.091 4.460 4.550 0.002 0.000 0.336 174 Y C 1.003 176.848 175.900 -0.090 0.000 1.216 174 Y CA 0.221 58.227 58.100 -0.156 0.000 1.463 174 Y CB 0.407 38.549 38.460 -0.530 0.000 1.303 174 Y HN 0.582 nan 8.280 nan 0.000 0.576 175 Y N 3.804 123.589 120.300 -0.858 0.000 2.145 175 Y HA -0.031 4.521 4.550 0.002 0.000 0.286 175 Y C 1.247 176.939 175.900 -0.347 0.000 1.145 175 Y CA 1.299 59.095 58.100 -0.507 0.000 1.148 175 Y CB -0.305 37.876 38.460 -0.466 0.000 0.981 175 Y HN 0.669 nan 8.280 nan 0.000 0.507 176 A N 1.425 124.106 122.820 -0.231 0.000 2.409 176 A HA 0.319 4.640 4.320 0.003 0.000 0.267 176 A C -2.429 175.265 177.584 0.183 0.000 1.127 176 A CA -1.475 50.607 52.037 0.075 0.000 0.795 176 A CB -0.455 18.672 19.000 0.212 0.000 1.061 176 A HN 0.144 nan 8.150 nan 0.000 0.502 177 P HA 0.211 nan 4.420 nan 0.000 0.267 177 P C -0.680 176.896 177.300 0.460 0.000 1.200 177 P CA -0.010 63.252 63.100 0.270 0.000 0.772 177 P CB 0.561 32.397 31.700 0.225 0.000 0.855 178 V N 2.919 123.092 119.914 0.432 0.000 2.398 178 V HA 0.157 4.278 4.120 0.003 0.000 0.286 178 V C 0.424 176.691 176.094 0.288 0.000 1.026 178 V CA -0.457 62.081 62.300 0.398 0.000 0.868 178 V CB 0.759 32.784 31.823 0.338 0.000 0.982 178 V HN 0.584 nan 8.190 nan 0.000 0.443 179 H N 4.100 123.113 119.070 -0.095 0.000 3.109 179 H HA 0.228 4.786 4.556 0.002 0.000 0.266 179 H C 0.885 176.047 175.328 -0.276 0.000 1.334 179 H CA -0.402 55.216 56.048 -0.717 0.000 1.456 179 H CB 1.279 30.431 29.762 -1.016 0.000 1.587 179 H HN 0.680 nan 8.280 nan 0.000 0.500 180 V N 2.968 122.802 119.914 -0.133 0.000 3.506 180 V HA 0.163 4.285 4.120 0.003 0.000 0.263 180 V C 0.446 176.627 176.094 0.145 0.000 1.203 180 V CA 0.005 62.336 62.300 0.052 0.000 1.133 180 V CB -0.060 31.858 31.823 0.159 0.000 0.802 180 V HN 0.618 nan 8.190 nan 0.000 0.459 181 W N -0.360 120.705 121.300 -0.393 0.000 3.137 181 W HA 0.574 5.235 4.660 0.002 0.000 0.324 181 W C -2.115 174.138 176.519 -0.444 0.000 1.253 181 W CA -0.511 56.643 57.345 -0.320 0.000 1.183 181 W CB 2.145 31.536 29.460 -0.115 0.000 1.424 181 W HN 0.089 nan 8.180 nan 0.000 0.566 182 D N 1.471 121.220 120.400 -1.084 0.000 2.579 182 D HA 0.153 4.794 4.640 0.003 0.000 0.257 182 D C 0.643 176.510 176.300 -0.722 0.000 1.176 182 D CA -0.314 53.295 54.000 -0.652 0.000 0.914 182 D CB 2.290 42.785 40.800 -0.508 0.000 1.431 182 D HN 0.489 nan 8.370 nan 0.000 0.454 183 K N -0.890 119.350 120.400 -0.267 0.000 2.365 183 K HA -0.005 4.316 4.320 0.003 0.000 0.199 183 K C 1.091 177.584 176.600 -0.178 0.000 1.045 183 K CA 1.022 57.232 56.287 -0.128 0.000 0.962 183 K CB -0.026 32.468 32.500 -0.012 0.000 0.759 183 K HN 0.164 nan 8.250 nan 0.000 0.469 184 S N -0.387 115.150 115.700 -0.272 0.000 2.650 184 S HA 0.429 4.901 4.470 0.003 0.000 0.240 184 S C 0.419 174.833 174.600 -0.310 0.000 1.007 184 S CA -0.648 57.428 58.200 -0.207 0.000 0.984 184 S CB 0.556 63.678 63.200 -0.130 0.000 0.910 184 S HN 0.345 nan 8.310 nan 0.000 0.509 185 A N 0.697 123.160 122.820 -0.596 0.000 2.388 185 A HA 0.692 5.013 4.320 0.003 0.000 0.257 185 A C 0.908 178.231 177.584 -0.434 0.000 1.095 185 A CA -0.432 51.159 52.037 -0.744 0.000 0.791 185 A CB 0.663 18.663 19.000 -1.667 0.000 1.029 185 A HN 0.276 nan 8.150 nan 0.000 0.489 186 V N 1.845 121.627 119.914 -0.220 0.000 2.908 186 V HA 0.108 4.229 4.120 0.003 0.000 0.240 186 V C 0.108 176.247 176.094 0.074 0.000 1.117 186 V CA 1.224 63.502 62.300 -0.035 0.000 1.133 186 V CB 0.695 32.497 31.823 -0.036 0.000 0.857 186 V HN 0.679 nan 8.190 nan 0.000 0.478 187 V N -0.579 119.361 119.914 0.045 0.000 2.925 187 V HA 0.921 5.043 4.120 0.003 0.000 0.311 187 V C -0.661 175.520 176.094 0.145 0.000 1.104 187 V CA -0.561 61.810 62.300 0.118 0.000 0.954 187 V CB 1.485 33.329 31.823 0.034 0.000 1.022 187 V HN 0.195 nan 8.190 nan 0.000 0.427 188 A N 2.315 125.280 122.820 0.243 0.000 2.393 188 A HA 0.998 5.320 4.320 0.003 0.000 0.306 188 A C -0.319 177.375 177.584 0.183 0.000 1.050 188 A CA -0.198 51.986 52.037 0.244 0.000 0.724 188 A CB 1.909 21.165 19.000 0.426 0.000 1.248 188 A HN 1.560 nan 8.150 nan 0.000 0.424 189 S N 0.560 116.349 115.700 0.149 0.000 2.564 189 S HA 0.910 5.382 4.470 0.003 0.000 0.274 189 S C -0.759 173.931 174.600 0.151 0.000 1.124 189 S CA -0.670 57.565 58.200 0.060 0.000 0.869 189 S CB 1.287 64.445 63.200 -0.070 0.000 1.105 189 S HN 1.705 nan 8.310 nan 0.000 0.472 190 F N -1.085 118.916 119.950 0.086 0.000 2.626 190 F HA 0.855 5.383 4.527 0.002 0.000 0.311 190 F C -1.342 174.405 175.800 -0.088 0.000 1.088 190 F CA -0.857 57.097 58.000 -0.077 0.000 0.949 190 F CB 1.453 40.513 39.000 0.100 0.000 1.322 190 F HN 0.527 nan 8.300 nan 0.000 0.461 191 D N 1.346 121.698 120.400 -0.079 0.000 2.879 191 D HA 0.594 5.235 4.640 0.003 0.000 0.236 191 D C -1.407 174.891 176.300 -0.003 0.000 1.171 191 D CA -0.422 53.552 54.000 -0.043 0.000 0.868 191 D CB 2.437 43.172 40.800 -0.108 0.000 1.598 191 D HN 0.958 nan 8.370 nan 0.000 0.497 192 A N 1.453 124.324 122.820 0.085 0.000 2.414 192 A HA 0.749 5.070 4.320 0.003 0.000 0.306 192 A C -0.616 177.042 177.584 0.122 0.000 1.054 192 A CA -0.498 51.601 52.037 0.104 0.000 0.724 192 A CB 1.930 20.823 19.000 -0.178 0.000 1.267 192 A HN 0.356 nan 8.150 nan 0.000 0.418 193 T N 1.904 116.599 114.554 0.235 0.000 2.876 193 T HA 0.752 5.104 4.350 0.003 0.000 0.289 193 T C -0.980 173.976 174.700 0.427 0.000 1.014 193 T CA -0.151 62.048 62.100 0.165 0.000 0.986 193 T CB 0.856 69.821 68.868 0.162 0.000 1.021 193 T HN 0.969 nan 8.240 nan 0.000 0.458 194 F N -0.685 119.348 119.950 0.140 0.000 2.631 194 F HA 0.788 5.316 4.527 0.002 0.000 0.308 194 F C -0.243 175.661 175.800 0.173 0.000 1.097 194 F CA -1.189 56.953 58.000 0.236 0.000 0.952 194 F CB 0.901 40.025 39.000 0.206 0.000 1.307 194 F HN 0.554 nan 8.300 nan 0.000 0.450 195 T N 0.437 115.191 114.554 0.333 0.000 2.925 195 T HA 0.851 5.203 4.350 0.003 0.000 0.285 195 T C -0.986 173.934 174.700 0.368 0.000 1.021 195 T CA -0.584 61.607 62.100 0.152 0.000 1.042 195 T CB 1.762 70.666 68.868 0.060 0.000 1.037 195 T HN 1.058 nan 8.240 nan 0.000 0.481 196 F N 0.355 120.397 119.950 0.153 0.000 2.654 196 F HA 0.780 5.309 4.527 0.003 0.000 0.308 196 F C -2.024 173.878 175.800 0.171 0.000 1.108 196 F CA -1.814 56.309 58.000 0.205 0.000 0.957 196 F CB 1.486 40.659 39.000 0.288 0.000 1.309 196 F HN 0.618 nan 8.300 nan 0.000 0.446 197 L N 3.787 125.207 121.223 0.329 0.000 2.401 197 L HA 0.615 4.956 4.340 0.003 0.000 0.263 197 L C -1.550 175.502 176.870 0.302 0.000 1.004 197 L CA -0.608 54.375 54.840 0.238 0.000 0.881 197 L CB 0.943 43.090 42.059 0.146 0.000 1.219 197 L HN 0.684 nan 8.230 nan 0.000 0.441 198 I N 5.019 125.823 120.570 0.390 0.000 2.304 198 I HA 0.413 4.585 4.170 0.003 0.000 0.291 198 I C -0.019 176.210 176.117 0.187 0.000 1.018 198 I CA 0.027 61.505 61.300 0.296 0.000 1.260 198 I CB 0.790 39.006 38.000 0.360 0.000 1.390 198 I HN 0.534 nan 8.210 nan 0.000 0.475 199 K N 4.567 125.045 120.400 0.129 0.000 2.469 199 K HA 0.768 5.090 4.320 0.003 0.000 0.254 199 K C -1.319 175.320 176.600 0.065 0.000 0.939 199 K CA -0.547 55.790 56.287 0.084 0.000 0.812 199 K CB 2.052 34.599 32.500 0.078 0.000 1.301 199 K HN 0.520 nan 8.250 nan 0.000 0.433 200 S N 0.655 116.382 115.700 0.045 0.000 2.556 200 S HA 0.134 4.605 4.470 0.003 0.000 0.280 200 S C 0.483 175.098 174.600 0.026 0.000 1.141 200 S CA -0.180 58.043 58.200 0.039 0.000 0.883 200 S CB 1.071 64.298 63.200 0.044 0.000 1.103 200 S HN 0.739 nan 8.310 nan 0.000 0.453 201 T N 0.509 115.078 114.554 0.025 0.000 2.915 201 T HA 0.067 4.419 4.350 0.003 0.000 0.269 201 T C 0.438 175.148 174.700 0.016 0.000 1.071 201 T CA 0.942 63.053 62.100 0.018 0.000 1.132 201 T CB -0.554 68.325 68.868 0.018 0.000 0.878 201 T HN 0.631 nan 8.240 nan 0.000 0.479 202 D N 1.254 121.669 120.400 0.025 0.000 2.383 202 D HA 0.294 4.935 4.640 0.003 0.000 0.248 202 D C 1.126 177.431 176.300 0.008 0.000 1.170 202 D CA -0.120 53.894 54.000 0.024 0.000 0.977 202 D CB 1.411 42.240 40.800 0.049 0.000 1.120 202 D HN 0.266 nan 8.370 nan 0.000 0.481 203 S N -0.702 114.992 115.700 -0.010 0.000 2.514 203 S HA -0.042 4.429 4.470 0.003 0.000 0.223 203 S C 0.240 174.810 174.600 -0.051 0.000 1.046 203 S CA -0.115 58.067 58.200 -0.029 0.000 0.914 203 S CB 0.231 63.410 63.200 -0.035 0.000 0.807 203 S HN 0.301 nan 8.310 nan 0.000 0.497 204 D N 2.124 122.469 120.400 -0.091 0.000 2.317 204 D HA 0.425 5.066 4.640 0.003 0.000 0.252 204 D C -0.103 176.154 176.300 -0.072 0.000 1.174 204 D CA -0.146 53.747 54.000 -0.179 0.000 0.866 204 D CB 0.784 41.281 40.800 -0.505 0.000 1.127 204 D HN 0.594 nan 8.370 nan 0.000 0.467 205 I N -0.277 120.310 120.570 0.029 0.000 3.042 205 I HA 0.953 5.125 4.170 0.003 0.000 0.310 205 I C -1.031 175.184 176.117 0.163 0.000 1.117 205 I CA -1.131 60.228 61.300 0.098 0.000 1.003 205 I CB 2.342 40.383 38.000 0.069 0.000 1.228 205 I HN 0.355 nan 8.210 nan 0.000 0.443 206 A N 2.370 125.268 122.820 0.129 0.000 2.590 206 A HA 0.437 4.758 4.320 0.003 0.000 0.294 206 A C -0.980 176.638 177.584 0.058 0.000 1.046 206 A CA -0.506 51.593 52.037 0.104 0.000 0.684 206 A CB 1.474 20.461 19.000 -0.021 0.000 1.279 206 A HN 0.847 nan 8.150 nan 0.000 0.415 207 D N -0.234 120.193 120.400 0.045 0.000 2.469 207 D HA 0.413 5.055 4.640 0.003 0.000 0.240 207 D C 0.791 177.141 176.300 0.082 0.000 1.087 207 D CA 1.556 55.600 54.000 0.073 0.000 0.876 207 D CB 1.475 42.295 40.800 0.033 0.000 1.160 207 D HN 1.324 nan 8.370 nan 0.000 0.497 208 G N 0.471 109.304 108.800 0.056 0.000 2.362 208 G HA2 0.225 4.187 3.960 0.003 0.000 0.288 208 G HA3 0.225 4.187 3.960 0.003 0.000 0.288 208 G C -1.862 173.040 174.900 0.004 0.000 1.305 208 G CA -0.866 44.266 45.100 0.055 0.000 0.910 208 G HN 0.019 nan 8.290 nan 0.000 0.518 209 I N 0.450 121.006 120.570 -0.023 0.000 2.647 209 I HA 0.704 4.875 4.170 0.003 0.000 0.295 209 I C 0.229 176.301 176.117 -0.074 0.000 1.078 209 I CA -0.944 60.306 61.300 -0.083 0.000 1.048 209 I CB 2.213 40.142 38.000 -0.117 0.000 1.239 209 I HN 1.010 nan 8.210 nan 0.000 0.421 210 A N 5.011 127.775 122.820 -0.094 0.000 2.386 210 A HA 0.735 5.057 4.320 0.003 0.000 0.311 210 A C -1.422 176.149 177.584 -0.021 0.000 1.068 210 A CA -0.430 51.597 52.037 -0.017 0.000 0.743 210 A CB 1.346 20.335 19.000 -0.019 0.000 1.258 210 A HN 0.598 nan 8.150 nan 0.000 0.429 211 F N 3.158 123.076 119.950 -0.054 0.000 2.408 211 F HA 0.730 5.258 4.527 0.002 0.000 0.344 211 F C -0.841 175.040 175.800 0.134 0.000 1.112 211 F CA -1.017 56.952 58.000 -0.051 0.000 1.096 211 F CB 0.751 39.788 39.000 0.061 0.000 1.129 211 F HN 0.575 nan 8.300 nan 0.000 0.486 212 F N 5.335 124.727 119.950 -0.931 0.000 2.599 212 F HA 0.815 5.343 4.527 0.003 0.000 0.311 212 F C -1.950 173.373 175.800 -0.794 0.000 1.076 212 F CA -1.842 55.755 58.000 -0.671 0.000 0.937 212 F CB 1.040 39.801 39.000 -0.398 0.000 1.282 212 F HN 0.288 nan 8.300 nan 0.000 0.460 213 I N 2.446 122.755 120.570 -0.435 0.000 2.465 213 I HA 0.825 4.997 4.170 0.003 0.000 0.291 213 I C -0.406 175.646 176.117 -0.108 0.000 1.014 213 I CA -0.879 60.183 61.300 -0.395 0.000 1.093 213 I CB 1.759 39.564 38.000 -0.325 0.000 1.267 213 I HN 1.036 nan 8.210 nan 0.000 0.431 214 A N 4.724 127.490 122.820 -0.090 0.000 2.593 214 A HA 0.584 4.905 4.320 0.003 0.000 0.290 214 A C -1.007 176.588 177.584 0.017 0.000 1.126 214 A CA -0.907 51.148 52.037 0.029 0.000 0.695 214 A CB 1.246 20.337 19.000 0.152 0.000 1.290 214 A HN 0.748 nan 8.150 nan 0.000 0.414 215 N N 0.493 119.216 118.700 0.039 0.000 2.395 215 N HA -0.040 4.701 4.740 0.003 0.000 0.246 215 N C 1.133 176.665 175.510 0.036 0.000 1.246 215 N CA 0.800 53.882 53.050 0.052 0.000 0.879 215 N CB 0.307 38.822 38.487 0.048 0.000 1.098 215 N HN 0.866 nan 8.380 nan 0.000 0.444 216 T N -2.311 112.272 114.554 0.048 0.000 2.803 216 T HA -0.233 4.119 4.350 0.003 0.000 0.269 216 T C 0.772 175.455 174.700 -0.029 0.000 1.052 216 T CA 1.473 63.582 62.100 0.015 0.000 1.136 216 T CB -0.359 68.522 68.868 0.022 0.000 0.864 216 T HN 0.714 nan 8.240 nan 0.000 0.467 217 D N 0.951 121.339 120.400 -0.020 0.000 2.342 217 D HA 0.173 4.814 4.640 0.003 0.000 0.221 217 D C 0.555 176.838 176.300 -0.029 0.000 1.101 217 D CA -0.231 53.747 54.000 -0.037 0.000 0.837 217 D CB -0.393 40.388 40.800 -0.032 0.000 0.938 217 D HN 0.385 nan 8.370 nan 0.000 0.508 218 S N 0.491 116.185 115.700 -0.011 0.000 2.552 218 S HA 0.277 4.749 4.470 0.003 0.000 0.289 218 S C 0.150 174.739 174.600 -0.019 0.000 1.304 218 S CA -0.237 57.960 58.200 -0.004 0.000 1.063 218 S CB 0.169 63.397 63.200 0.047 0.000 0.848 218 S HN 0.448 nan 8.310 nan 0.000 0.499 219 S N 4.443 120.116 115.700 -0.046 0.000 2.595 219 S HA 0.546 5.018 4.470 0.003 0.000 0.281 219 S C -0.363 174.179 174.600 -0.097 0.000 1.117 219 S CA -1.048 57.116 58.200 -0.060 0.000 0.873 219 S CB 0.564 63.736 63.200 -0.047 0.000 1.108 219 S HN 0.704 nan 8.310 nan 0.000 0.477 220 I N 2.778 123.281 120.570 -0.111 0.000 3.045 220 I HA 0.044 4.215 4.170 0.003 0.000 0.306 220 I C -1.976 174.085 176.117 -0.093 0.000 1.232 220 I CA -0.655 60.561 61.300 -0.139 0.000 1.415 220 I CB -0.261 37.666 38.000 -0.123 0.000 1.364 220 I HN 0.498 nan 8.210 nan 0.000 0.538 221 P HA 0.036 nan 4.420 nan 0.000 0.271 221 P C -0.493 176.806 177.300 -0.002 0.000 1.218 221 P CA -0.183 62.893 63.100 -0.040 0.000 0.780 221 P CB 0.372 32.038 31.700 -0.056 0.000 0.901 222 H N 1.466 120.505 119.070 -0.052 0.000 3.070 222 H HA 0.279 4.837 4.556 0.003 0.000 0.313 222 H C 1.560 176.867 175.328 -0.035 0.000 0.997 222 H CA 2.188 58.211 56.048 -0.042 0.000 1.438 222 H CB -0.507 29.236 29.762 -0.032 0.000 1.455 222 H HN 0.773 nan 8.280 nan 0.000 0.575 223 G N 3.254 111.886 108.800 -0.279 0.000 2.246 223 G HA2 -0.299 3.662 3.960 0.003 0.000 0.273 223 G HA3 -0.299 3.662 3.960 0.003 0.000 0.273 223 G C 0.706 175.554 174.900 -0.087 0.000 1.055 223 G CA 0.731 45.733 45.100 -0.164 0.000 0.851 223 G HN 0.854 nan 8.290 nan 0.000 0.500 224 S N -0.967 114.671 115.700 -0.103 0.000 2.582 224 S HA 0.567 5.039 4.470 0.003 0.000 0.234 224 S C 1.328 175.874 174.600 -0.090 0.000 0.961 224 S CA 0.552 58.704 58.200 -0.080 0.000 0.953 224 S CB 0.853 63.983 63.200 -0.116 0.000 0.800 224 S HN 1.473 nan 8.310 nan 0.000 0.471 225 G N 0.448 109.189 108.800 -0.098 0.000 2.651 225 G HA2 0.477 4.439 3.960 0.003 0.000 0.260 225 G HA3 0.477 4.439 3.960 0.003 0.000 0.260 225 G C 1.021 175.879 174.900 -0.070 0.000 1.216 225 G CA -0.111 44.932 45.100 -0.094 0.000 0.913 225 G HN 0.937 nan 8.290 nan 0.000 0.535 226 G N 0.991 109.747 108.800 -0.072 0.000 2.704 226 G HA2 -0.460 3.501 3.960 0.003 0.000 0.344 226 G HA3 -0.460 3.501 3.960 0.003 0.000 0.344 226 G C 1.672 176.557 174.900 -0.024 0.000 1.200 226 G CA 1.910 46.974 45.100 -0.061 0.000 0.962 226 G HN 1.282 nan 8.290 nan 0.000 0.552 227 R N 1.098 121.598 120.500 0.000 0.000 2.235 227 R HA 0.260 4.601 4.340 0.003 0.000 0.213 227 R C 2.305 178.640 176.300 0.058 0.000 1.059 227 R CA 1.575 57.706 56.100 0.052 0.000 0.997 227 R CB -0.313 30.036 30.300 0.081 0.000 0.884 227 R HN 0.520 nan 8.270 nan 0.000 0.462 228 L N 1.260 122.505 121.223 0.038 0.000 2.592 228 L HA 0.212 4.553 4.340 0.003 0.000 0.227 228 L C 0.496 177.383 176.870 0.028 0.000 1.127 228 L CA -0.063 54.823 54.840 0.076 0.000 0.884 228 L CB -0.146 41.960 42.059 0.078 0.000 1.065 228 L HN 0.153 nan 8.230 nan 0.000 0.457 229 L N 0.388 121.596 121.223 -0.024 0.000 4.179 229 L HA -0.289 4.053 4.340 0.003 0.000 0.418 229 L C 1.148 177.909 176.870 -0.182 0.000 1.168 229 L CA 0.405 55.196 54.840 -0.081 0.000 0.972 229 L CB -2.468 39.559 42.059 -0.053 0.000 2.005 229 L HN 0.533 nan 8.230 nan 0.000 0.935 230 G N -0.970 107.718 108.800 -0.186 0.000 2.179 230 G HA2 -0.318 3.644 3.960 0.003 0.000 0.257 230 G HA3 -0.318 3.644 3.960 0.003 0.000 0.257 230 G C 0.566 175.215 174.900 -0.418 0.000 1.010 230 G CA 0.594 45.537 45.100 -0.262 0.000 0.736 230 G HN 0.463 nan 8.290 nan 0.000 0.513 231 L N -2.510 118.438 121.223 -0.458 0.000 2.653 231 L HA 0.503 4.845 4.340 0.003 0.000 0.230 231 L C 0.436 176.703 176.870 -1.004 0.000 1.055 231 L CA 0.091 54.426 54.840 -0.841 0.000 0.880 231 L CB 0.311 41.758 42.059 -1.019 0.000 1.195 231 L HN 0.120 nan 8.230 nan 0.000 0.492 232 F N -0.123 119.746 119.950 -0.134 0.000 2.540 232 F HA 0.410 4.939 4.527 0.002 0.000 0.317 232 F C -1.688 174.072 175.800 -0.067 0.000 1.104 232 F CA -2.201 55.748 58.000 -0.086 0.000 0.913 232 F CB 0.923 39.884 39.000 -0.065 0.000 1.170 232 F HN -0.319 nan 8.300 nan 0.000 0.450 233 P HA -0.096 nan 4.420 nan 0.000 0.218 233 P C -0.451 176.893 177.300 0.073 0.000 1.149 233 P CA 1.467 64.614 63.100 0.078 0.000 0.817 233 P CB 0.127 31.872 31.700 0.074 0.000 0.785 234 D N -2.241 118.215 120.400 0.093 0.000 2.626 234 D HA 0.434 5.075 4.640 0.003 0.000 0.278 234 D C -0.984 175.327 176.300 0.018 0.000 1.211 234 D CA -1.161 52.864 54.000 0.043 0.000 0.903 234 D CB 0.153 40.967 40.800 0.023 0.000 1.408 234 D HN -0.104 nan 8.370 nan 0.000 0.454 235 A N 0.980 123.792 122.820 -0.013 0.000 3.118 235 A HA 0.316 4.638 4.320 0.003 0.000 0.256 235 A C -0.153 177.376 177.584 -0.091 0.000 1.667 235 A CA -0.643 51.367 52.037 -0.044 0.000 1.338 235 A CB -1.875 17.112 19.000 -0.022 0.000 1.127 235 A HN 0.515 nan 8.150 nan 0.000 0.634 236 N N 0.000 118.608 118.700 -0.154 0.000 1.763 236 N HA 0.000 4.742 4.740 0.003 0.000 0.220 236 N CA 0.000 52.944 53.050 -0.176 0.000 0.885 236 N CB 0.000 38.296 38.487 -0.319 0.000 1.341 236 N HN 0.000 nan 8.380 nan 0.000 0.667