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 1e1e_1_B DATA FIRST_RESID 7 DATA SEQUENCE QNGVQMLSPS EIPQRDWFPS DFTFGAATSA YQIEGAWNED GKGESNWDHF DATA SEQUENCE CHNHPERILD GSNSDIGANS YHMYKTDVRL LKEMGMDAYR FSISWPRILP DATA SEQUENCE KGTKEGGINP DGIKYYRNLI NLLLENGIEP YVTIFHWDVP QALEEKYGGF DATA SEQUENCE LDKSHKSIVE DYTYFAKVCF DNFGDKVKNW LTFNEPQTFT SFSYGTGVFA DATA SEQUENCE PGRcSPGLDc AYPTGNSLVE PYTAGHNILL AHAEAVDLYN KHYKRDDTRI DATA SEQUENCE GLAFDVMGRV PYGTSFLDKQ AEERSWDINL GWFLEPVVRG DYPFSMRSLA DATA SEQUENCE RERLPFFKDE QKEKLAGSYN MLGLNYYTSR FSKNIDISPN YSPVLNTDDA DATA SEQUENCE YASQEVNGPD GKPIGPPMGN PWIYMYPEGL KDLLMIMKNK YGNPPIYITE DATA SEQUENCE NGIGDVDTKE TPLPMEAALN DYKRLDYIQR HIATLKESID LGSNVQGYFA DATA SEQUENCE WSLLDNFEWF AGFTERYGIV YVDRNNNCTR YMKESAKWLK EFNTA 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.013 176.000 0.022 0.000 1.003 7 Q CA 0.000 55.821 55.803 0.029 0.000 1.022 7 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 8 N N -0.390 118.321 118.700 0.019 0.000 2.402 8 N HA 0.041 4.781 4.740 -0.000 0.000 0.174 8 N C 0.500 176.024 175.510 0.023 0.000 1.027 8 N CA 0.905 53.967 53.050 0.019 0.000 0.891 8 N CB 0.233 38.730 38.487 0.016 0.000 1.016 8 N HN 0.572 nan 8.380 nan 0.000 0.439 9 G N 1.398 110.207 108.800 0.016 0.000 2.403 9 G HA2 0.400 4.360 3.960 -0.000 0.000 0.259 9 G HA3 0.400 4.360 3.960 -0.000 0.000 0.259 9 G C -0.234 174.672 174.900 0.010 0.000 1.244 9 G CA -0.251 44.853 45.100 0.006 0.000 0.849 9 G HN -0.061 nan 8.290 nan 0.000 0.532 10 V N 2.546 122.459 119.914 -0.001 0.000 2.370 10 V HA 0.249 4.369 4.120 -0.000 0.000 0.279 10 V C 0.358 176.441 176.094 -0.019 0.000 1.029 10 V CA -0.640 61.664 62.300 0.007 0.000 0.870 10 V CB 1.292 33.135 31.823 0.033 0.000 0.984 10 V HN 0.837 nan 8.190 nan 0.000 0.451 11 Q N 5.365 125.163 119.800 -0.003 0.000 2.389 11 Q HA 0.447 4.787 4.340 -0.000 0.000 0.244 11 Q C -0.368 175.622 176.000 -0.017 0.000 1.056 11 Q CA -0.110 55.686 55.803 -0.011 0.000 0.908 11 Q CB 0.519 29.260 28.738 0.005 0.000 1.273 11 Q HN 0.729 nan 8.270 nan 0.000 0.471 12 M N 2.488 122.064 119.600 -0.040 0.000 2.369 12 M HA 0.333 4.812 4.480 -0.000 0.000 0.291 12 M C -0.147 176.125 176.300 -0.047 0.000 1.178 12 M CA -0.788 54.481 55.300 -0.053 0.000 0.996 12 M CB 0.861 33.411 32.600 -0.082 0.000 1.472 12 M HN 0.482 nan 8.290 nan 0.000 0.496 13 L N 0.669 121.857 121.223 -0.059 0.000 2.461 13 L HA 0.092 4.432 4.340 -0.000 0.000 0.272 13 L C 0.441 177.296 176.870 -0.026 0.000 1.197 13 L CA -0.227 54.590 54.840 -0.038 0.000 0.836 13 L CB 0.461 42.492 42.059 -0.047 0.000 1.105 13 L HN 0.696 nan 8.230 nan 0.000 0.477 14 S N 3.079 118.778 115.700 -0.002 0.000 2.566 14 S HA 0.015 4.485 4.470 -0.000 0.000 0.280 14 S C -1.431 173.178 174.600 0.016 0.000 1.343 14 S CA -0.907 57.298 58.200 0.007 0.000 1.036 14 S CB 0.854 64.066 63.200 0.021 0.000 0.866 14 S HN 0.491 nan 8.310 nan 0.000 0.526 15 P HA -0.196 nan 4.420 nan 0.000 0.215 15 P C 1.758 179.090 177.300 0.054 0.000 1.163 15 P CA 1.775 64.891 63.100 0.026 0.000 0.894 15 P CB -0.116 31.600 31.700 0.026 0.000 0.791 16 S N -0.632 115.110 115.700 0.071 0.000 2.419 16 S HA -0.186 4.284 4.470 -0.000 0.000 0.233 16 S C 1.669 176.382 174.600 0.189 0.000 1.016 16 S CA 1.194 59.464 58.200 0.118 0.000 0.974 16 S CB -1.146 62.113 63.200 0.098 0.000 0.786 16 S HN 0.309 nan 8.310 nan 0.000 0.492 17 E N 0.670 120.958 120.200 0.147 0.000 2.481 17 E HA 0.223 4.573 4.350 -0.000 0.000 0.195 17 E C -0.103 176.596 176.600 0.166 0.000 1.047 17 E CA -0.065 56.459 56.400 0.207 0.000 0.867 17 E CB -0.100 29.670 29.700 0.117 0.000 0.858 17 E HN 0.610 nan 8.360 nan 0.000 0.513 18 I N 3.506 124.096 120.570 0.033 0.000 2.494 18 I HA 0.050 4.220 4.170 -0.000 0.000 0.289 18 I C -2.186 173.722 176.117 -0.348 0.000 1.106 18 I CA -2.027 59.219 61.300 -0.091 0.000 1.369 18 I CB 0.055 38.031 38.000 -0.040 0.000 1.410 18 I HN -0.306 nan 8.210 nan 0.000 0.523 19 P HA -0.100 nan 4.420 nan 0.000 0.259 19 P C -0.660 176.341 177.300 -0.499 0.000 1.163 19 P CA 0.482 63.033 63.100 -0.915 0.000 0.760 19 P CB 0.321 31.980 31.700 -0.068 0.000 0.762 20 Q N 2.351 121.426 119.800 -1.208 0.000 2.241 20 Q HA 0.264 4.604 4.340 -0.000 0.000 0.262 20 Q C 1.145 176.962 176.000 -0.306 0.000 1.014 20 Q CA -0.686 54.803 55.803 -0.525 0.000 0.885 20 Q CB 1.488 29.901 28.738 -0.542 0.000 1.311 20 Q HN 0.215 nan 8.270 nan 0.000 0.461 21 R N 1.330 121.398 120.500 -0.720 0.000 2.090 21 R HA -0.124 4.216 4.340 -0.000 0.000 0.228 21 R C 0.564 176.847 176.300 -0.030 0.000 1.110 21 R CA 2.112 57.734 56.100 -0.797 0.000 0.973 21 R CB -0.349 29.381 30.300 -0.950 0.000 0.869 21 R HN 0.734 nan 8.270 nan 0.000 0.440 22 D N -1.489 118.922 120.400 0.017 0.000 2.355 22 D HA -0.106 4.534 4.640 -0.000 0.000 0.253 22 D C 0.558 177.047 176.300 0.314 0.000 1.187 22 D CA 0.106 54.196 54.000 0.149 0.000 0.900 22 D CB -0.415 40.438 40.800 0.089 0.000 0.915 22 D HN 0.253 nan 8.370 nan 0.000 0.516 23 W N -0.109 121.253 121.300 0.103 0.000 2.942 23 W HA 0.290 4.950 4.660 -0.000 0.000 0.263 23 W C -0.248 176.036 176.519 -0.392 0.000 1.296 23 W CA -0.463 56.810 57.345 -0.120 0.000 1.504 23 W CB -0.016 29.373 29.460 -0.119 0.000 1.096 23 W HN -0.115 nan 8.180 nan 0.000 0.639 24 F N 0.946 121.000 119.950 0.175 0.000 2.579 24 F HA 0.486 5.013 4.527 -0.000 0.000 0.324 24 F C -1.573 174.268 175.800 0.069 0.000 1.058 24 F CA -3.372 54.643 58.000 0.024 0.000 0.944 24 F CB -0.467 38.447 39.000 -0.143 0.000 1.245 24 F HN -0.436 nan 8.300 nan 0.000 0.477 25 P HA 0.006 nan 4.420 nan 0.000 0.269 25 P C 0.585 178.031 177.300 0.242 0.000 1.217 25 P CA 0.138 63.364 63.100 0.210 0.000 0.783 25 P CB 0.849 32.670 31.700 0.202 0.000 0.898 26 S N 0.194 115.997 115.700 0.173 0.000 2.419 26 S HA -0.161 4.309 4.470 -0.000 0.000 0.233 26 S C 1.252 175.954 174.600 0.170 0.000 1.016 26 S CA 1.322 59.615 58.200 0.155 0.000 0.974 26 S CB -0.895 62.369 63.200 0.106 0.000 0.786 26 S HN 0.645 nan 8.310 nan 0.000 0.492 27 D N -0.661 119.846 120.400 0.178 0.000 2.347 27 D HA -0.010 4.630 4.640 -0.000 0.000 0.213 27 D C 0.533 176.943 176.300 0.182 0.000 0.985 27 D CA -0.309 53.788 54.000 0.162 0.000 0.879 27 D CB -0.420 40.464 40.800 0.140 0.000 0.919 27 D HN 0.446 nan 8.370 nan 0.000 0.526 28 F N 2.972 122.959 119.950 0.061 0.000 2.539 28 F HA 0.149 4.676 4.527 -0.000 0.000 0.340 28 F C 0.890 176.626 175.800 -0.107 0.000 1.185 28 F CA 0.332 58.308 58.000 -0.039 0.000 1.333 28 F CB 0.969 39.936 39.000 -0.054 0.000 1.152 28 F HN -0.145 nan 8.300 nan 0.000 0.602 29 T N 1.841 116.102 114.554 -0.489 0.000 2.876 29 T HA 0.655 5.005 4.350 -0.000 0.000 0.289 29 T C -1.151 173.202 174.700 -0.578 0.000 1.014 29 T CA -0.636 61.281 62.100 -0.305 0.000 0.986 29 T CB 1.100 69.900 68.868 -0.112 0.000 1.021 29 T HN 0.306 nan 8.240 nan 0.000 0.458 30 F N 1.082 120.968 119.950 -0.106 0.000 2.529 30 F HA 0.817 5.344 4.527 -0.000 0.000 0.320 30 F C 0.734 176.343 175.800 -0.317 0.000 1.118 30 F CA -0.152 57.766 58.000 -0.137 0.000 0.915 30 F CB 2.518 41.559 39.000 0.069 0.000 1.161 30 F HN 1.187 nan 8.300 nan 0.000 0.445 31 G N 0.579 109.153 108.800 -0.376 0.000 2.682 31 G HA2 0.794 4.754 3.960 -0.000 0.000 0.303 31 G HA3 0.794 4.754 3.960 -0.000 0.000 0.303 31 G C -2.118 172.708 174.900 -0.123 0.000 1.341 31 G CA -0.446 44.452 45.100 -0.337 0.000 0.784 31 G HN 0.831 nan 8.290 nan 0.000 0.497 32 A N -1.529 121.394 122.820 0.172 0.000 2.430 32 A HA 1.047 5.367 4.320 -0.000 0.000 0.300 32 A C -0.218 177.654 177.584 0.479 0.000 1.124 32 A CA 0.082 52.292 52.037 0.289 0.000 0.766 32 A CB 1.560 20.680 19.000 0.199 0.000 1.328 32 A HN 2.320 nan 8.150 nan 0.000 0.424 33 A N -0.216 122.808 122.820 0.341 0.000 2.479 33 A HA 0.993 5.312 4.320 -0.000 0.000 0.296 33 A C -0.212 177.399 177.584 0.045 0.000 1.121 33 A CA 0.055 52.243 52.037 0.252 0.000 0.743 33 A CB 1.448 20.645 19.000 0.329 0.000 1.323 33 A HN 2.121 nan 8.150 nan 0.000 0.415 34 T N -2.012 112.571 114.554 0.048 0.000 2.792 34 T HA 0.719 5.068 4.350 -0.000 0.000 0.303 34 T C -0.511 174.226 174.700 0.061 0.000 1.310 34 T CA -0.327 61.718 62.100 -0.092 0.000 1.007 34 T CB 1.283 70.124 68.868 -0.046 0.000 1.335 34 T HN 1.429 nan 8.240 nan 0.000 0.504 35 S N -0.624 115.064 115.700 -0.020 0.000 2.482 35 S HA 0.656 5.126 4.470 -0.000 0.000 0.303 35 S C 1.513 176.053 174.600 -0.100 0.000 1.091 35 S CA -0.119 57.934 58.200 -0.245 0.000 1.057 35 S CB 0.956 63.871 63.200 -0.475 0.000 1.031 35 S HN 1.221 nan 8.310 nan 0.000 0.485 36 A N 4.182 126.988 122.820 -0.023 0.000 1.859 36 A HA -0.157 4.162 4.320 -0.000 0.000 0.218 36 A C 1.815 179.483 177.584 0.140 0.000 1.209 36 A CA 2.297 54.422 52.037 0.147 0.000 0.639 36 A CB -1.613 17.522 19.000 0.226 0.000 0.835 36 A HN 1.079 nan 8.150 nan 0.000 0.450 37 Y N 0.652 120.951 120.300 -0.001 0.000 2.274 37 Y HA -0.203 4.347 4.550 -0.000 0.000 0.290 37 Y C 2.531 178.320 175.900 -0.184 0.000 1.145 37 Y CA 2.113 60.180 58.100 -0.055 0.000 1.203 37 Y CB -0.452 37.977 38.460 -0.051 0.000 0.984 37 Y HN 0.502 nan 8.280 nan 0.000 0.533 38 Q N -0.451 119.161 119.800 -0.313 0.000 2.167 38 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 38 Q C 2.130 177.991 176.000 -0.233 0.000 0.970 38 Q CA 2.039 57.615 55.803 -0.379 0.000 0.855 38 Q CB -0.061 28.478 28.738 -0.330 0.000 0.911 38 Q HN 0.772 nan 8.270 nan 0.000 0.438 39 I N -4.018 116.470 120.570 -0.136 0.000 3.718 39 I HA 0.108 4.278 4.170 -0.000 0.000 0.297 39 I C 1.617 177.722 176.117 -0.019 0.000 1.220 39 I CA 0.130 61.395 61.300 -0.059 0.000 1.381 39 I CB -0.109 37.885 38.000 -0.009 0.000 1.238 39 I HN -0.085 nan 8.210 nan 0.000 0.448 40 E N 2.169 122.383 120.200 0.023 0.000 2.065 40 E HA -0.039 4.311 4.350 -0.000 0.000 0.201 40 E C 1.502 178.074 176.600 -0.046 0.000 1.016 40 E CA 1.651 58.086 56.400 0.057 0.000 0.818 40 E CB -0.430 29.344 29.700 0.125 0.000 0.749 40 E HN 0.728 nan 8.360 nan 0.000 0.453 41 G N -0.088 108.651 108.800 -0.103 0.000 2.569 41 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.259 41 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.259 41 G C 0.415 175.263 174.900 -0.087 0.000 1.263 41 G CA 0.249 45.301 45.100 -0.080 0.000 0.928 41 G HN 1.142 nan 8.290 nan 0.000 0.572 42 A N -1.563 121.219 122.820 -0.063 0.000 2.704 42 A HA -0.165 4.155 4.320 -0.000 0.000 0.299 42 A C 1.450 178.915 177.584 -0.198 0.000 1.507 42 A CA 1.998 53.893 52.037 -0.236 0.000 0.776 42 A CB -2.149 16.398 19.000 -0.754 0.000 1.027 42 A HN 2.457 nan 8.150 nan 0.000 0.475 43 W N 0.593 121.817 121.300 -0.126 0.000 2.341 43 W HA -0.263 4.396 4.660 -0.000 0.000 0.283 43 W C 1.015 177.516 176.519 -0.030 0.000 1.215 43 W CA 1.966 59.301 57.345 -0.017 0.000 1.211 43 W CB -1.237 28.291 29.460 0.113 0.000 1.131 43 W HN 0.934 nan 8.180 nan 0.000 0.552 44 N N -0.282 117.858 118.700 -0.932 0.000 2.382 44 N HA -0.039 4.701 4.740 -0.000 0.000 0.200 44 N C 0.159 175.378 175.510 -0.485 0.000 1.122 44 N CA 0.006 52.535 53.050 -0.869 0.000 0.870 44 N CB -0.800 36.880 38.487 -1.344 0.000 1.176 44 N HN 0.051 nan 8.380 nan 0.000 0.474 45 E N 1.747 121.700 120.200 -0.412 0.000 2.653 45 E HA -0.092 4.258 4.350 -0.000 0.000 0.264 45 E C -0.647 175.819 176.600 -0.223 0.000 0.949 45 E CA 0.871 57.119 56.400 -0.254 0.000 0.953 45 E CB -0.026 29.563 29.700 -0.184 0.000 0.925 45 E HN 0.253 nan 8.360 nan 0.000 0.475 46 D N 1.749 122.084 120.400 -0.108 0.000 2.739 46 D HA -0.146 4.494 4.640 -0.000 0.000 0.240 46 D C 0.457 176.717 176.300 -0.067 0.000 1.114 46 D CA 1.062 55.032 54.000 -0.050 0.000 0.695 46 D CB -1.613 39.197 40.800 0.018 0.000 1.078 46 D HN 0.967 nan 8.370 nan 0.000 0.434 47 G N 1.302 110.044 108.800 -0.096 0.000 2.395 47 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.292 47 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.292 47 G C 0.200 175.058 174.900 -0.071 0.000 0.953 47 G CA 1.126 46.175 45.100 -0.085 0.000 1.207 47 G HN 0.637 nan 8.290 nan 0.000 0.503 48 K N 0.761 121.087 120.400 -0.124 0.000 2.183 48 K HA 0.575 4.895 4.320 -0.000 0.000 0.274 48 K C 1.089 177.661 176.600 -0.046 0.000 1.009 48 K CA -0.166 56.080 56.287 -0.068 0.000 0.888 48 K CB 0.688 33.122 32.500 -0.110 0.000 1.078 48 K HN 0.355 nan 8.250 nan 0.000 0.459 49 G N 2.654 111.473 108.800 0.031 0.000 2.491 49 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.238 49 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.238 49 G C -0.607 174.348 174.900 0.092 0.000 1.277 49 G CA -0.350 44.781 45.100 0.052 0.000 0.851 49 G HN 0.797 nan 8.290 nan 0.000 0.573 50 E N 0.668 120.931 120.200 0.106 0.000 2.299 50 E HA 0.207 4.557 4.350 -0.000 0.000 0.272 50 E C 0.930 177.625 176.600 0.158 0.000 1.043 50 E CA -0.326 56.193 56.400 0.198 0.000 0.895 50 E CB 0.406 30.223 29.700 0.194 0.000 1.011 50 E HN 0.509 nan 8.360 nan 0.000 0.432 51 S N 2.805 118.620 115.700 0.191 0.000 2.652 51 S HA 0.032 4.502 4.470 -0.000 0.000 0.267 51 S C 1.021 175.704 174.600 0.139 0.000 1.201 51 S CA 0.041 58.332 58.200 0.152 0.000 0.996 51 S CB 0.597 63.898 63.200 0.168 0.000 1.054 51 S HN 0.769 nan 8.310 nan 0.000 0.561 52 N N -0.925 117.864 118.700 0.147 0.000 2.354 52 N HA -0.054 4.685 4.740 -0.000 0.000 0.179 52 N C 1.100 176.603 175.510 -0.012 0.000 1.021 52 N CA 0.403 53.507 53.050 0.089 0.000 0.887 52 N CB -0.288 38.239 38.487 0.067 0.000 0.974 52 N HN 0.659 nan 8.380 nan 0.000 0.437 53 W N 1.696 122.959 121.300 -0.061 0.000 2.476 53 W HA 0.080 4.740 4.660 -0.000 0.000 0.281 53 W C 1.736 178.146 176.519 -0.181 0.000 1.230 53 W CA 0.372 57.637 57.345 -0.135 0.000 1.287 53 W CB -0.003 29.199 29.460 -0.429 0.000 1.108 53 W HN 0.039 nan 8.180 nan 0.000 0.567 54 D N -1.395 118.963 120.400 -0.071 0.000 2.104 54 D HA -0.241 4.399 4.640 -0.000 0.000 0.194 54 D C 1.752 177.822 176.300 -0.382 0.000 0.994 54 D CA 1.700 55.536 54.000 -0.273 0.000 0.830 54 D CB -0.668 40.170 40.800 0.065 0.000 0.959 54 D HN 0.345 nan 8.370 nan 0.000 0.452 55 H N -1.148 117.860 119.070 -0.104 0.000 2.270 55 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 55 H C 2.157 177.500 175.328 0.024 0.000 1.077 55 H CA 1.098 57.149 56.048 0.006 0.000 1.294 55 H CB -0.132 29.668 29.762 0.063 0.000 1.371 55 H HN 0.007 nan 8.280 nan 0.000 0.491 56 F N 1.159 121.086 119.950 -0.037 0.000 2.043 56 F HA -0.364 4.163 4.527 -0.000 0.000 0.297 56 F C 2.710 178.543 175.800 0.057 0.000 1.118 56 F CA 1.875 59.832 58.000 -0.071 0.000 1.202 56 F CB -0.995 37.780 39.000 -0.376 0.000 0.965 56 F HN 0.299 nan 8.300 nan 0.000 0.482 57 C N -0.420 118.955 119.300 0.125 0.000 2.413 57 C HA -0.205 4.254 4.460 -0.000 0.000 0.276 57 C C 2.660 177.677 174.990 0.045 0.000 1.248 57 C CA 1.542 60.613 59.018 0.088 0.000 1.742 57 C CB -1.778 26.033 27.740 0.119 0.000 2.017 57 C HN 0.564 nan 8.230 nan 0.000 0.481 58 H N 0.244 119.310 119.070 -0.006 0.000 2.299 58 H HA -0.079 4.477 4.556 -0.000 0.000 0.302 58 H C 1.734 177.016 175.328 -0.077 0.000 1.078 58 H CA 1.501 57.512 56.048 -0.061 0.000 1.323 58 H CB -0.101 29.611 29.762 -0.084 0.000 1.381 58 H HN 0.458 nan 8.280 nan 0.000 0.498 59 N N -0.251 118.462 118.700 0.022 0.000 2.422 59 N HA -0.042 4.698 4.740 -0.000 0.000 0.181 59 N C -0.218 174.953 175.510 -0.564 0.000 1.080 59 N CA 0.621 53.523 53.050 -0.246 0.000 0.893 59 N CB 0.524 38.844 38.487 -0.277 0.000 0.973 59 N HN 0.410 nan 8.380 nan 0.000 0.456 60 H N -1.064 117.920 119.070 -0.143 0.000 2.716 60 H HA 0.191 4.747 4.556 -0.000 0.000 0.230 60 H C -1.876 173.310 175.328 -0.236 0.000 1.401 60 H CA -1.165 54.722 56.048 -0.269 0.000 1.168 60 H CB 0.927 30.332 29.762 -0.594 0.000 1.935 60 H HN 0.176 nan 8.280 nan 0.000 0.538 61 P HA -0.138 nan 4.420 nan 0.000 0.231 61 P C 1.275 178.609 177.300 0.057 0.000 1.158 61 P CA 0.897 64.026 63.100 0.048 0.000 0.763 61 P CB 0.384 32.121 31.700 0.062 0.000 0.805 62 E N 0.244 120.462 120.200 0.030 0.000 2.358 62 E HA -0.117 4.232 4.350 -0.000 0.000 0.195 62 E C 1.340 177.966 176.600 0.043 0.000 1.010 62 E CA 0.547 56.971 56.400 0.040 0.000 0.856 62 E CB -0.403 29.316 29.700 0.032 0.000 0.795 62 E HN 0.133 nan 8.360 nan 0.000 0.504 63 R N 0.743 121.246 120.500 0.005 0.000 2.310 63 R HA 0.253 4.593 4.340 -0.000 0.000 0.202 63 R C 0.161 176.601 176.300 0.233 0.000 0.933 63 R CA -0.077 56.058 56.100 0.059 0.000 1.054 63 R CB 0.175 30.408 30.300 -0.112 0.000 0.985 63 R HN 0.187 nan 8.270 nan 0.000 0.489 64 I N 1.347 122.046 120.570 0.215 0.000 2.354 64 I HA 0.041 4.211 4.170 -0.000 0.000 0.292 64 I C 1.550 177.793 176.117 0.210 0.000 0.989 64 I CA -1.111 60.359 61.300 0.283 0.000 1.188 64 I CB 1.397 39.580 38.000 0.304 0.000 1.342 64 I HN -0.071 nan 8.210 nan 0.000 0.457 65 L N 5.318 126.669 121.223 0.213 0.000 2.137 65 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 65 L C 1.503 178.454 176.870 0.136 0.000 1.085 65 L CA 2.094 57.034 54.840 0.167 0.000 0.760 65 L CB -0.315 41.838 42.059 0.157 0.000 0.893 65 L HN 0.797 nan 8.230 nan 0.000 0.434 66 D N -3.091 117.395 120.400 0.144 0.000 2.469 66 D HA 0.192 4.832 4.640 -0.000 0.000 0.215 66 D C 1.529 177.927 176.300 0.165 0.000 1.154 66 D CA 0.569 54.658 54.000 0.149 0.000 0.832 66 D CB -0.053 40.849 40.800 0.169 0.000 1.008 66 D HN 0.281 nan 8.370 nan 0.000 0.506 67 G N 0.949 109.852 108.800 0.171 0.000 2.257 67 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.267 67 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.267 67 G C 0.744 175.765 174.900 0.201 0.000 0.984 67 G CA 0.978 46.176 45.100 0.164 0.000 0.626 67 G HN 0.831 nan 8.290 nan 0.000 0.540 68 S N 0.504 116.364 115.700 0.266 0.000 2.618 68 S HA 0.555 5.024 4.470 -0.000 0.000 0.254 68 S C 0.297 175.080 174.600 0.305 0.000 1.284 68 S CA 0.940 59.336 58.200 0.327 0.000 0.975 68 S CB 0.878 64.412 63.200 0.556 0.000 1.022 68 S HN 1.920 nan 8.310 nan 0.000 0.571 69 N N -2.358 116.438 118.700 0.160 0.000 3.179 69 N HA 0.343 5.083 4.740 -0.000 0.000 0.250 69 N C -1.428 173.624 175.510 -0.764 0.000 1.507 69 N CA -0.714 52.124 53.050 -0.354 0.000 0.883 69 N CB 1.277 39.686 38.487 -0.131 0.000 1.435 69 N HN 0.466 nan 8.380 nan 0.000 0.532 70 S N -1.004 114.004 115.700 -1.154 0.000 2.438 70 S HA 0.223 4.693 4.470 -0.000 0.000 0.227 70 S C -0.521 173.773 174.600 -0.510 0.000 1.265 70 S CA -0.563 57.057 58.200 -0.968 0.000 1.265 70 S CB -0.885 61.284 63.200 -1.718 0.000 0.987 70 S HN 0.454 nan 8.310 nan 0.000 0.502 71 D N 1.297 121.546 120.400 -0.251 0.000 2.348 71 D HA 0.146 4.786 4.640 -0.000 0.000 0.216 71 D C 1.224 177.542 176.300 0.030 0.000 0.970 71 D CA 0.845 54.782 54.000 -0.105 0.000 0.889 71 D CB 0.351 41.061 40.800 -0.150 0.000 0.912 71 D HN 0.561 nan 8.370 nan 0.000 0.524 72 I N -2.105 118.445 120.570 -0.034 0.000 4.399 72 I HA 0.165 4.335 4.170 -0.000 0.000 0.301 72 I C 1.729 177.825 176.117 -0.035 0.000 1.198 72 I CA 0.334 61.630 61.300 -0.007 0.000 1.315 72 I CB 0.198 38.199 38.000 0.001 0.000 1.452 72 I HN 0.029 nan 8.210 nan 0.000 0.457 73 G N 2.367 111.161 108.800 -0.009 0.000 2.634 73 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.318 73 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.318 73 G C 0.817 175.727 174.900 0.016 0.000 1.207 73 G CA 0.738 45.863 45.100 0.043 0.000 0.987 73 G HN 0.644 nan 8.290 nan 0.000 0.547 74 A N 0.381 123.195 122.820 -0.010 0.000 2.574 74 A HA 0.593 4.913 4.320 -0.000 0.000 0.283 74 A C 1.021 178.605 177.584 -0.001 0.000 1.270 74 A CA 1.378 53.402 52.037 -0.022 0.000 0.945 74 A CB -0.687 18.296 19.000 -0.028 0.000 1.127 74 A HN 1.697 nan 8.150 nan 0.000 0.522 75 N N -0.013 118.690 118.700 0.006 0.000 2.696 75 N HA -0.225 4.514 4.740 -0.000 0.000 0.254 75 N C 0.726 176.276 175.510 0.066 0.000 0.988 75 N CA 0.389 53.460 53.050 0.035 0.000 0.775 75 N CB -0.378 38.155 38.487 0.077 0.000 0.933 75 N HN 0.417 nan 8.380 nan 0.000 0.539 76 S N -0.438 115.311 115.700 0.081 0.000 2.442 76 S HA -0.159 4.311 4.470 -0.000 0.000 0.236 76 S C 1.178 175.933 174.600 0.258 0.000 1.007 76 S CA 0.565 58.858 58.200 0.155 0.000 0.965 76 S CB -0.210 63.087 63.200 0.162 0.000 0.773 76 S HN 0.601 nan 8.310 nan 0.000 0.504 77 Y N 1.917 122.166 120.300 -0.085 0.000 2.298 77 Y HA -0.237 4.313 4.550 -0.000 0.000 0.287 77 Y C 1.989 177.660 175.900 -0.382 0.000 1.164 77 Y CA 1.726 59.470 58.100 -0.593 0.000 1.229 77 Y CB -0.132 37.750 38.460 -0.963 0.000 0.977 77 Y HN 0.417 nan 8.280 nan 0.000 0.538 78 H N -2.440 116.673 119.070 0.071 0.000 2.874 78 H HA 0.290 4.846 4.556 -0.000 0.000 0.264 78 H C 0.973 176.423 175.328 0.203 0.000 1.007 78 H CA 0.500 56.600 56.048 0.087 0.000 1.207 78 H CB 0.135 29.930 29.762 0.054 0.000 1.487 78 H HN 0.398 nan 8.280 nan 0.000 0.505 79 M N 1.050 120.823 119.600 0.289 0.000 2.576 79 M HA 0.084 4.564 4.480 -0.000 0.000 0.322 79 M C 0.984 177.333 176.300 0.081 0.000 1.184 79 M CA -0.371 55.009 55.300 0.133 0.000 0.967 79 M CB 0.234 32.868 32.600 0.057 0.000 1.372 79 M HN 0.087 nan 8.290 nan 0.000 0.509 80 Y N 0.031 120.331 120.300 0.000 0.000 2.241 80 Y HA -0.122 4.428 4.550 -0.000 0.000 0.286 80 Y C 1.652 177.480 175.900 -0.119 0.000 1.166 80 Y CA 1.086 59.136 58.100 -0.084 0.000 1.203 80 Y CB -1.078 37.277 38.460 -0.175 0.000 0.977 80 Y HN 0.111 nan 8.280 nan 0.000 0.529 81 K N 0.139 120.020 120.400 -0.865 0.000 2.057 81 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 81 K C 2.049 178.447 176.600 -0.337 0.000 1.050 81 K CA 1.914 57.801 56.287 -0.667 0.000 0.935 81 K CB -0.424 31.691 32.500 -0.642 0.000 0.715 81 K HN 0.366 nan 8.250 nan 0.000 0.439 82 T N 1.574 115.980 114.554 -0.248 0.000 2.746 82 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 82 T C 1.321 175.917 174.700 -0.172 0.000 1.039 82 T CA 1.426 63.421 62.100 -0.175 0.000 1.142 82 T CB -0.303 68.485 68.868 -0.133 0.000 0.866 82 T HN 0.175 nan 8.240 nan 0.000 0.444 83 D N 1.030 121.331 120.400 -0.166 0.000 2.106 83 D HA -0.093 4.547 4.640 -0.000 0.000 0.191 83 D C 2.287 178.424 176.300 -0.273 0.000 0.997 83 D CA 0.996 54.880 54.000 -0.193 0.000 0.834 83 D CB -0.530 40.175 40.800 -0.158 0.000 0.956 83 D HN 0.213 nan 8.370 nan 0.000 0.448 84 V N 0.965 120.711 119.914 -0.280 0.000 2.490 84 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 84 V C 2.506 178.476 176.094 -0.208 0.000 1.061 84 V CA 1.454 63.587 62.300 -0.278 0.000 1.064 84 V CB -0.534 31.153 31.823 -0.227 0.000 0.670 84 V HN 0.139 nan 8.190 nan 0.000 0.461 85 R N -0.352 120.037 120.500 -0.185 0.000 2.115 85 R HA -0.130 4.209 4.340 -0.000 0.000 0.230 85 R C 2.131 178.356 176.300 -0.125 0.000 1.111 85 R CA 1.291 57.305 56.100 -0.143 0.000 0.976 85 R CB -0.122 30.096 30.300 -0.137 0.000 0.870 85 R HN 0.335 nan 8.270 nan 0.000 0.445 86 L N 0.752 121.892 121.223 -0.138 0.000 2.044 86 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 86 L C 2.219 179.022 176.870 -0.112 0.000 1.075 86 L CA 1.421 56.193 54.840 -0.114 0.000 0.747 86 L CB -0.871 41.119 42.059 -0.115 0.000 0.903 86 L HN 0.224 nan 8.230 nan 0.000 0.435 87 L N -0.728 120.401 121.223 -0.157 0.000 2.042 87 L HA -0.258 4.081 4.340 -0.000 0.000 0.210 87 L C 2.600 179.413 176.870 -0.094 0.000 1.076 87 L CA 1.237 55.991 54.840 -0.143 0.000 0.749 87 L CB -0.641 41.275 42.059 -0.238 0.000 0.893 87 L HN 0.223 nan 8.230 nan 0.000 0.432 88 K N 0.964 121.304 120.400 -0.099 0.000 1.991 88 K HA -0.222 4.098 4.320 -0.000 0.000 0.212 88 K C 1.887 178.451 176.600 -0.059 0.000 1.049 88 K CA 1.795 58.039 56.287 -0.071 0.000 0.932 88 K CB -0.297 32.158 32.500 -0.075 0.000 0.717 88 K HN 0.242 nan 8.250 nan 0.000 0.441 89 E N -0.266 119.896 120.200 -0.064 0.000 2.070 89 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 89 E C 1.904 178.473 176.600 -0.051 0.000 1.004 89 E CA 1.958 58.325 56.400 -0.054 0.000 0.805 89 E CB -0.185 29.483 29.700 -0.053 0.000 0.744 89 E HN 0.383 nan 8.360 nan 0.000 0.451 90 M N -0.709 118.860 119.600 -0.051 0.000 2.686 90 M HA 0.018 4.498 4.480 -0.000 0.000 0.246 90 M C 1.246 177.518 176.300 -0.047 0.000 1.096 90 M CA 0.864 56.136 55.300 -0.047 0.000 1.076 90 M CB 0.198 32.777 32.600 -0.035 0.000 1.504 90 M HN 0.320 nan 8.290 nan 0.000 0.524 91 G N 0.731 109.506 108.800 -0.042 0.000 2.168 91 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.257 91 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.257 91 G C 0.190 175.089 174.900 -0.003 0.000 0.997 91 G CA -0.196 44.886 45.100 -0.030 0.000 0.708 91 G HN 0.324 nan 8.290 nan 0.000 0.520 92 M N 0.606 120.206 119.600 0.000 0.000 2.251 92 M HA 0.104 4.584 4.480 -0.000 0.000 0.343 92 M C 1.208 177.533 176.300 0.042 0.000 1.245 92 M CA 0.423 55.740 55.300 0.028 0.000 1.061 92 M CB 0.241 32.849 32.600 0.013 0.000 1.723 92 M HN 0.103 nan 8.290 nan 0.000 0.449 93 D N 1.444 121.879 120.400 0.058 0.000 2.183 93 D HA 0.203 4.843 4.640 -0.000 0.000 0.205 93 D C 0.514 176.858 176.300 0.073 0.000 0.962 93 D CA 0.839 54.878 54.000 0.064 0.000 0.849 93 D CB 0.431 41.273 40.800 0.070 0.000 0.978 93 D HN 0.658 nan 8.370 nan 0.000 0.488 94 A N -0.761 122.073 122.820 0.024 0.000 2.564 94 A HA 0.590 4.910 4.320 -0.000 0.000 0.288 94 A C -1.961 175.791 177.584 0.279 0.000 1.164 94 A CA -0.569 51.557 52.037 0.148 0.000 0.712 94 A CB 1.758 20.784 19.000 0.043 0.000 1.303 94 A HN 0.019 nan 8.150 nan 0.000 0.418 95 Y N 0.526 121.010 120.300 0.308 0.000 2.307 95 Y HA 0.515 5.065 4.550 -0.000 0.000 0.323 95 Y C -0.432 175.749 175.900 0.468 0.000 1.100 95 Y CA -0.603 57.707 58.100 0.350 0.000 1.140 95 Y CB 1.182 39.775 38.460 0.222 0.000 1.159 95 Y HN 0.777 nan 8.280 nan 0.000 0.436 96 R N 6.234 126.795 120.500 0.101 0.000 2.308 96 R HA 0.605 4.945 4.340 -0.000 0.000 0.305 96 R C -1.511 174.574 176.300 -0.358 0.000 1.053 96 R CA -0.227 55.733 56.100 -0.234 0.000 0.957 96 R CB 0.534 30.596 30.300 -0.398 0.000 1.022 96 R HN 0.650 nan 8.270 nan 0.000 0.461 97 F N -0.556 119.110 119.950 -0.473 0.000 2.713 97 F HA 0.490 5.017 4.527 -0.000 0.000 0.311 97 F C -1.133 174.518 175.800 -0.249 0.000 1.141 97 F CA -1.124 56.636 58.000 -0.399 0.000 0.939 97 F CB 1.224 39.908 39.000 -0.526 0.000 1.325 97 F HN 0.393 nan 8.300 nan 0.000 0.453 98 S N 1.264 116.939 115.700 -0.042 0.000 2.607 98 S HA 0.789 5.259 4.470 -0.000 0.000 0.303 98 S C -1.004 173.556 174.600 -0.066 0.000 1.086 98 S CA -0.794 57.341 58.200 -0.108 0.000 0.995 98 S CB 1.774 64.969 63.200 -0.009 0.000 1.084 98 S HN 0.760 nan 8.310 nan 0.000 0.507 99 I N 2.141 122.596 120.570 -0.192 0.000 2.353 99 I HA 0.252 4.422 4.170 -0.000 0.000 0.293 99 I C 0.476 176.677 176.117 0.139 0.000 0.992 99 I CA -0.408 60.673 61.300 -0.365 0.000 1.268 99 I CB 1.777 39.478 38.000 -0.498 0.000 1.387 99 I HN 0.746 nan 8.210 nan 0.000 0.478 100 S N 6.875 122.738 115.700 0.271 0.000 2.430 100 S HA -0.010 4.460 4.470 -0.000 0.000 0.282 100 S C 0.928 175.780 174.600 0.420 0.000 1.186 100 S CA -0.380 58.079 58.200 0.432 0.000 1.060 100 S CB 0.190 63.666 63.200 0.461 0.000 0.966 100 S HN 0.685 nan 8.310 nan 0.000 0.501 101 W N 7.367 128.696 121.300 0.049 0.000 2.290 101 W HA -0.103 4.557 4.660 0.000 0.000 0.328 101 W C -1.299 174.970 176.519 -0.416 0.000 1.272 101 W CA 1.582 58.388 57.345 -0.898 0.000 1.262 101 W CB -1.722 27.317 29.460 -0.701 0.000 1.151 101 W HN 0.613 nan 8.180 nan 0.000 0.473 102 P HA -0.105 nan 4.420 nan 0.000 0.244 102 P C 0.765 178.177 177.300 0.186 0.000 1.211 102 P CA 1.248 64.472 63.100 0.207 0.000 0.760 102 P CB -0.476 31.322 31.700 0.162 0.000 0.961 103 R N 0.398 121.042 120.500 0.241 0.000 2.865 103 R HA 0.287 4.627 4.340 -0.000 0.000 0.370 103 R C 0.298 176.800 176.300 0.337 0.000 1.168 103 R CA -0.222 56.035 56.100 0.261 0.000 1.058 103 R CB 0.283 30.773 30.300 0.316 0.000 1.419 103 R HN 0.089 nan 8.270 nan 0.000 0.580 104 I N -0.571 120.159 120.570 0.266 0.000 5.347 104 I HA 0.091 4.261 4.170 -0.000 0.000 0.346 104 I C -0.533 175.688 176.117 0.174 0.000 1.177 104 I CA 0.418 61.876 61.300 0.263 0.000 1.553 104 I CB 0.722 38.945 38.000 0.371 0.000 1.757 104 I HN 0.023 nan 8.210 nan 0.000 0.603 105 L N 1.760 123.084 121.223 0.169 0.000 2.666 105 L HA 0.341 4.681 4.340 -0.000 0.000 0.258 105 L C -2.361 174.625 176.870 0.194 0.000 0.991 105 L CA -0.974 53.975 54.840 0.182 0.000 0.916 105 L CB 1.900 44.095 42.059 0.226 0.000 1.199 105 L HN -0.286 nan 8.230 nan 0.000 0.439 106 P HA -0.052 nan 4.420 nan 0.000 0.250 106 P C 0.526 177.888 177.300 0.102 0.000 1.239 106 P CA 0.891 64.056 63.100 0.109 0.000 0.756 106 P CB 0.113 31.852 31.700 0.064 0.000 1.013 107 K N -3.293 117.196 120.400 0.148 0.000 2.558 107 K HA 0.269 4.589 4.320 -0.000 0.000 0.215 107 K C 1.354 178.091 176.600 0.227 0.000 1.298 107 K CA 0.642 57.006 56.287 0.129 0.000 1.008 107 K CB -0.029 32.531 32.500 0.100 0.000 1.073 107 K HN 0.096 nan 8.250 nan 0.000 0.606 108 G N 2.310 111.352 108.800 0.402 0.000 2.196 108 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.268 108 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.268 108 G C 0.332 175.590 174.900 0.596 0.000 0.975 108 G CA 1.473 47.043 45.100 0.783 0.000 0.648 108 G HN 0.404 nan 8.290 nan 0.000 0.538 109 T N -3.253 111.548 114.554 0.412 0.000 2.864 109 T HA 0.688 5.038 4.350 -0.000 0.000 0.289 109 T C 1.031 175.852 174.700 0.201 0.000 1.082 109 T CA -0.177 62.087 62.100 0.273 0.000 1.009 109 T CB 1.764 70.700 68.868 0.113 0.000 1.234 109 T HN 0.039 nan 8.240 nan 0.000 0.526 110 K N 0.670 120.921 120.400 -0.249 0.000 2.025 110 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 110 K C 2.325 178.922 176.600 -0.005 0.000 1.049 110 K CA 1.506 57.695 56.287 -0.164 0.000 0.933 110 K CB -0.144 32.126 32.500 -0.383 0.000 0.714 110 K HN 0.788 nan 8.250 nan 0.000 0.438 111 E N 0.737 120.917 120.200 -0.034 0.000 2.171 111 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 111 E C 1.995 178.614 176.600 0.031 0.000 0.997 111 E CA 1.664 58.062 56.400 -0.002 0.000 0.810 111 E CB -0.539 29.154 29.700 -0.012 0.000 0.738 111 E HN 0.404 nan 8.360 nan 0.000 0.467 112 G N 0.948 109.785 108.800 0.063 0.000 2.464 112 G HA2 0.225 4.185 3.960 -0.000 0.000 0.217 112 G HA3 0.225 4.185 3.960 -0.000 0.000 0.217 112 G C 0.925 175.879 174.900 0.091 0.000 1.138 112 G CA 0.689 45.835 45.100 0.077 0.000 0.793 112 G HN 0.706 nan 8.290 nan 0.000 0.539 113 G N -0.574 108.298 108.800 0.120 0.000 2.499 113 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.232 113 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.232 113 G C -0.469 174.515 174.900 0.140 0.000 1.251 113 G CA -0.120 45.052 45.100 0.119 0.000 0.917 113 G HN 0.685 nan 8.290 nan 0.000 0.580 114 I N 0.041 120.672 120.570 0.102 0.000 2.894 114 I HA 0.377 4.547 4.170 -0.000 0.000 0.302 114 I C -0.638 175.528 176.117 0.082 0.000 1.188 114 I CA -0.854 60.503 61.300 0.095 0.000 1.014 114 I CB 2.455 40.497 38.000 0.070 0.000 1.242 114 I HN 0.574 nan 8.210 nan 0.000 0.430 115 N N 5.275 124.033 118.700 0.097 0.000 2.462 115 N HA 0.338 5.078 4.740 -0.000 0.000 0.242 115 N C -2.095 173.471 175.510 0.094 0.000 1.010 115 N CA -1.852 51.250 53.050 0.087 0.000 0.939 115 N CB 1.464 40.008 38.487 0.095 0.000 1.127 115 N HN 0.162 nan 8.380 nan 0.000 0.509 116 P HA -0.190 nan 4.420 nan 0.000 0.216 116 P C 0.214 177.564 177.300 0.083 0.000 1.167 116 P CA 1.392 64.529 63.100 0.062 0.000 0.914 116 P CB 0.223 31.949 31.700 0.043 0.000 0.793 117 D N -1.555 118.896 120.400 0.085 0.000 2.350 117 D HA -0.040 4.600 4.640 -0.000 0.000 0.216 117 D C 2.061 178.453 176.300 0.153 0.000 0.968 117 D CA 1.217 55.278 54.000 0.102 0.000 0.894 117 D CB -0.884 39.972 40.800 0.093 0.000 0.909 117 D HN 0.233 nan 8.370 nan 0.000 0.520 118 G N 1.555 110.461 108.800 0.176 0.000 2.454 118 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.214 118 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.214 118 G C 1.381 176.496 174.900 0.359 0.000 1.217 118 G CA 0.164 45.420 45.100 0.260 0.000 0.799 118 G HN 0.253 nan 8.290 nan 0.000 0.538 119 I N 0.625 121.395 120.570 0.334 0.000 3.164 119 I HA 0.063 4.232 4.170 -0.000 0.000 0.278 119 I C 1.924 178.227 176.117 0.310 0.000 1.320 119 I CA 0.905 62.442 61.300 0.394 0.000 1.422 119 I CB -0.923 37.143 38.000 0.109 0.000 1.066 119 I HN 0.110 nan 8.210 nan 0.000 0.503 120 K N 1.205 121.734 120.400 0.214 0.000 2.108 120 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 120 K C 2.149 178.793 176.600 0.073 0.000 1.036 120 K CA 0.547 56.908 56.287 0.123 0.000 0.965 120 K CB -0.611 31.932 32.500 0.073 0.000 0.804 120 K HN 0.040 nan 8.250 nan 0.000 0.454 121 Y N 0.826 121.022 120.300 -0.174 0.000 1.956 121 Y HA -0.368 4.182 4.550 -0.000 0.000 0.258 121 Y C 1.842 177.515 175.900 -0.379 0.000 1.152 121 Y CA 2.345 60.163 58.100 -0.469 0.000 1.093 121 Y CB -1.105 36.998 38.460 -0.594 0.000 0.945 121 Y HN 0.201 nan 8.280 nan 0.000 0.488 122 Y N -0.319 119.894 120.300 -0.144 0.000 2.298 122 Y HA -0.234 4.316 4.550 -0.000 0.000 0.287 122 Y C 2.674 178.494 175.900 -0.134 0.000 1.164 122 Y CA 1.696 59.606 58.100 -0.316 0.000 1.229 122 Y CB -0.802 37.403 38.460 -0.424 0.000 0.977 122 Y HN 0.088 nan 8.280 nan 0.000 0.538 123 R N 0.780 121.456 120.500 0.293 0.000 2.066 123 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 123 R C 1.828 178.196 176.300 0.113 0.000 1.131 123 R CA 1.543 57.844 56.100 0.335 0.000 0.955 123 R CB -0.471 29.996 30.300 0.280 0.000 0.851 123 R HN 0.303 nan 8.270 nan 0.000 0.432 124 N N 0.371 119.071 118.700 0.001 0.000 2.142 124 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 124 N C 1.650 177.169 175.510 0.015 0.000 1.023 124 N CA 1.125 54.182 53.050 0.011 0.000 0.852 124 N CB -0.444 38.039 38.487 -0.008 0.000 0.998 124 N HN 0.135 nan 8.380 nan 0.000 0.424 125 L N 1.947 123.079 121.223 -0.153 0.000 2.013 125 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 125 L C 2.008 178.817 176.870 -0.102 0.000 1.073 125 L CA 1.465 56.214 54.840 -0.153 0.000 0.753 125 L CB -0.724 41.058 42.059 -0.461 0.000 0.890 125 L HN 0.097 nan 8.230 nan 0.000 0.432 126 I N -0.378 120.153 120.570 -0.064 0.000 2.179 126 I HA -0.289 3.880 4.170 -0.000 0.000 0.242 126 I C 2.258 178.399 176.117 0.039 0.000 1.088 126 I CA 1.350 62.659 61.300 0.014 0.000 1.357 126 I CB -0.685 37.369 38.000 0.089 0.000 1.051 126 I HN 0.406 nan 8.210 nan 0.000 0.409 127 N N 0.991 119.721 118.700 0.050 0.000 2.043 127 N HA -0.192 4.548 4.740 -0.000 0.000 0.193 127 N C 1.915 177.440 175.510 0.026 0.000 1.037 127 N CA 1.268 54.346 53.050 0.046 0.000 0.851 127 N CB -0.500 38.018 38.487 0.051 0.000 1.027 127 N HN 0.168 nan 8.380 nan 0.000 0.422 128 L N 1.892 123.126 121.223 0.018 0.000 2.013 128 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 128 L C 2.255 179.110 176.870 -0.024 0.000 1.073 128 L CA 1.338 56.171 54.840 -0.012 0.000 0.753 128 L CB -0.981 41.063 42.059 -0.025 0.000 0.890 128 L HN 0.143 nan 8.230 nan 0.000 0.432 129 L N -1.482 119.729 121.223 -0.020 0.000 2.042 129 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 129 L C 2.452 179.336 176.870 0.023 0.000 1.076 129 L CA 1.252 56.089 54.840 -0.006 0.000 0.749 129 L CB -0.539 41.539 42.059 0.030 0.000 0.893 129 L HN 0.275 nan 8.230 nan 0.000 0.432 130 L N -0.572 120.672 121.223 0.034 0.000 2.456 130 L HA -0.150 4.189 4.340 -0.000 0.000 0.224 130 L C 1.686 178.571 176.870 0.025 0.000 1.148 130 L CA 0.728 55.592 54.840 0.039 0.000 0.825 130 L CB -0.243 41.843 42.059 0.045 0.000 0.937 130 L HN 0.291 nan 8.230 nan 0.000 0.450 131 E N -0.199 120.008 120.200 0.011 0.000 2.445 131 E HA 0.022 4.372 4.350 -0.000 0.000 0.189 131 E C 0.376 176.973 176.600 -0.005 0.000 1.069 131 E CA -0.072 56.330 56.400 0.003 0.000 0.871 131 E CB 0.249 29.947 29.700 -0.004 0.000 0.991 131 E HN 0.401 nan 8.360 nan 0.000 0.481 132 N N -0.447 118.252 118.700 -0.002 0.000 2.307 132 N HA 0.068 4.808 4.740 -0.000 0.000 0.248 132 N C 0.348 175.861 175.510 0.006 0.000 1.322 132 N CA 0.453 53.498 53.050 -0.009 0.000 0.861 132 N CB 1.775 40.244 38.487 -0.029 0.000 1.303 132 N HN 0.188 nan 8.380 nan 0.000 0.498 133 G N 1.629 110.441 108.800 0.020 0.000 2.160 133 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.251 133 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.251 133 G C -0.027 174.904 174.900 0.051 0.000 1.008 133 G CA -0.026 45.094 45.100 0.034 0.000 0.724 133 G HN 0.371 nan 8.290 nan 0.000 0.514 134 I N 1.163 121.767 120.570 0.056 0.000 2.306 134 I HA 0.226 4.396 4.170 -0.000 0.000 0.288 134 I C 0.302 176.501 176.117 0.137 0.000 1.036 134 I CA -0.826 60.527 61.300 0.090 0.000 1.221 134 I CB 0.951 38.993 38.000 0.070 0.000 1.385 134 I HN -0.015 nan 8.210 nan 0.000 0.472 135 E N 8.564 128.867 120.200 0.172 0.000 2.415 135 E HA 0.133 4.483 4.350 -0.000 0.000 0.263 135 E C -2.257 174.529 176.600 0.310 0.000 0.995 135 E CA -1.249 55.275 56.400 0.206 0.000 0.915 135 E CB 0.689 30.550 29.700 0.268 0.000 0.951 135 E HN 0.291 nan 8.360 nan 0.000 0.449 136 P HA 0.262 nan 4.420 nan 0.000 0.298 136 P C -1.217 176.096 177.300 0.022 0.000 1.314 136 P CA -0.642 62.622 63.100 0.273 0.000 0.854 136 P CB 0.603 32.467 31.700 0.274 0.000 1.019 137 Y N 1.446 121.604 120.300 -0.236 0.000 2.464 137 Y HA 0.262 4.812 4.550 0.000 0.000 0.326 137 Y C 0.360 175.780 175.900 -0.799 0.000 0.969 137 Y CA -0.785 57.029 58.100 -0.477 0.000 1.270 137 Y CB 1.341 39.547 38.460 -0.423 0.000 1.103 137 Y HN 0.066 nan 8.280 nan 0.000 0.491 138 V N 2.775 122.155 119.914 -0.891 0.000 2.567 138 V HA 0.405 4.525 4.120 -0.000 0.000 0.289 138 V C 0.190 175.917 176.094 -0.612 0.000 1.049 138 V CA -0.620 61.028 62.300 -1.087 0.000 0.969 138 V CB 1.598 32.690 31.823 -1.218 0.000 0.995 138 V HN 0.675 nan 8.190 nan 0.000 0.471 139 T N 5.390 119.632 114.554 -0.519 0.000 2.756 139 T HA 0.466 4.815 4.350 -0.000 0.000 0.290 139 T C 1.283 175.863 174.700 -0.199 0.000 0.985 139 T CA -0.260 61.673 62.100 -0.278 0.000 0.955 139 T CB 1.065 69.804 68.868 -0.215 0.000 0.930 139 T HN 0.426 nan 8.240 nan 0.000 0.451 140 I N 1.790 122.290 120.570 -0.118 0.000 2.179 140 I HA -0.018 4.152 4.170 -0.000 0.000 0.242 140 I C 0.547 176.669 176.117 0.008 0.000 1.088 140 I CA 1.414 62.617 61.300 -0.161 0.000 1.357 140 I CB 0.073 37.961 38.000 -0.187 0.000 1.051 140 I HN 0.465 nan 8.210 nan 0.000 0.409 141 F N -0.163 119.731 119.950 -0.092 0.000 2.547 141 F HA 0.397 4.924 4.527 -0.000 0.000 0.316 141 F C -0.305 175.520 175.800 0.041 0.000 1.121 141 F CA -1.037 57.029 58.000 0.110 0.000 0.911 141 F CB 0.982 40.037 39.000 0.091 0.000 1.179 141 F HN -0.079 nan 8.300 nan 0.000 0.443 142 H N 6.686 125.306 119.070 -0.749 0.000 2.535 142 H HA 0.235 4.791 4.556 -0.000 0.000 0.232 142 H C -0.737 174.027 175.328 -0.941 0.000 1.405 142 H CA -0.219 55.294 56.048 -0.891 0.000 1.224 142 H CB 0.028 29.488 29.762 -0.504 0.000 1.763 142 H HN 0.747 nan 8.280 nan 0.000 0.529 143 W N -0.326 120.013 121.300 -1.601 0.000 1.446 143 W HA -0.255 4.405 4.660 -0.000 0.000 0.238 143 W C -0.397 176.172 176.519 0.083 0.000 0.976 143 W CA 1.044 57.925 57.345 -0.775 0.000 0.404 143 W CB -2.266 26.981 29.460 -0.354 0.000 1.980 143 W HN 0.575 nan 8.180 nan 0.000 1.274 144 D N 1.033 121.621 120.400 0.314 0.000 2.352 144 D HA 0.444 5.084 4.640 -0.000 0.000 0.245 144 D C -0.012 176.724 176.300 0.725 0.000 1.224 144 D CA -0.211 54.119 54.000 0.551 0.000 0.879 144 D CB 1.191 42.245 40.800 0.424 0.000 1.057 144 D HN -0.132 nan 8.370 nan 0.000 0.491 145 V N 3.994 124.207 119.914 0.498 0.000 2.513 145 V HA 0.445 4.565 4.120 -0.000 0.000 0.299 145 V C -2.048 173.973 176.094 -0.122 0.000 1.035 145 V CA -2.081 60.262 62.300 0.071 0.000 0.889 145 V CB 2.125 34.032 31.823 0.140 0.000 0.988 145 V HN 0.603 nan 8.190 nan 0.000 0.440 146 P HA 0.044 nan 4.420 nan 0.000 0.270 146 P C 0.177 177.404 177.300 -0.122 0.000 1.242 146 P CA 0.044 62.993 63.100 -0.252 0.000 0.768 146 P CB 1.148 32.628 31.700 -0.365 0.000 0.820 147 Q N 5.131 124.934 119.800 0.005 0.000 2.344 147 Q HA -0.253 4.087 4.340 -0.000 0.000 0.212 147 Q C 1.879 177.889 176.000 0.016 0.000 0.991 147 Q CA 2.391 58.228 55.803 0.058 0.000 0.897 147 Q CB -1.116 27.677 28.738 0.093 0.000 0.915 147 Q HN 0.552 nan 8.270 nan 0.000 0.438 148 A N 0.271 123.076 122.820 -0.025 0.000 1.859 148 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 148 A C 2.055 179.586 177.584 -0.088 0.000 1.209 148 A CA 1.966 53.976 52.037 -0.045 0.000 0.639 148 A CB -1.013 17.969 19.000 -0.030 0.000 0.835 148 A HN 0.484 nan 8.150 nan 0.000 0.450 149 L N -1.072 120.106 121.223 -0.076 0.000 2.056 149 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 149 L C 2.658 179.610 176.870 0.138 0.000 1.078 149 L CA 1.395 56.255 54.840 0.034 0.000 0.749 149 L CB -1.009 41.165 42.059 0.192 0.000 0.901 149 L HN 0.374 nan 8.230 nan 0.000 0.433 150 E N 0.690 120.945 120.200 0.091 0.000 2.058 150 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 150 E C 2.053 178.714 176.600 0.102 0.000 0.997 150 E CA 1.384 57.857 56.400 0.121 0.000 0.801 150 E CB -0.137 29.623 29.700 0.101 0.000 0.746 150 E HN 0.545 nan 8.360 nan 0.000 0.450 151 E N 0.545 120.786 120.200 0.069 0.000 2.208 151 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 151 E C 1.989 178.586 176.600 -0.005 0.000 0.988 151 E CA 0.570 57.007 56.400 0.061 0.000 0.828 151 E CB 0.186 29.925 29.700 0.065 0.000 0.763 151 E HN 0.077 nan 8.360 nan 0.000 0.478 152 K N 0.338 120.673 120.400 -0.108 0.000 1.986 152 K HA -0.113 4.207 4.320 -0.000 0.000 0.215 152 K C 0.815 177.324 176.600 -0.152 0.000 1.033 152 K CA 1.249 57.373 56.287 -0.271 0.000 0.962 152 K CB -0.046 32.040 32.500 -0.689 0.000 0.755 152 K HN 0.117 nan 8.250 nan 0.000 0.444 153 Y N -0.683 119.614 120.300 -0.005 0.000 2.774 153 Y HA 0.492 5.042 4.550 -0.000 0.000 0.305 153 Y C 0.522 176.411 175.900 -0.019 0.000 1.067 153 Y CA -1.488 56.605 58.100 -0.011 0.000 1.304 153 Y CB -0.318 38.132 38.460 -0.017 0.000 1.209 153 Y HN 0.564 nan 8.280 nan 0.000 0.543 154 G N -0.236 108.724 108.800 0.266 0.000 2.168 154 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.263 154 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.263 154 G C 1.121 176.100 174.900 0.132 0.000 0.977 154 G CA 0.679 45.863 45.100 0.141 0.000 0.659 154 G HN 1.563 nan 8.290 nan 0.000 0.533 155 G N -0.671 108.266 108.800 0.229 0.000 2.523 155 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.271 155 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.271 155 G C 0.662 175.507 174.900 -0.092 0.000 1.146 155 G CA 0.573 45.731 45.100 0.097 0.000 0.961 155 G HN 1.052 nan 8.290 nan 0.000 0.549 156 F N 1.727 121.688 119.950 0.019 0.000 2.816 156 F HA 0.395 4.922 4.527 -0.000 0.000 0.302 156 F C 2.113 177.870 175.800 -0.071 0.000 1.178 156 F CA 0.636 58.650 58.000 0.023 0.000 1.421 156 F CB 0.042 39.181 39.000 0.232 0.000 1.114 156 F HN 0.195 nan 8.300 nan 0.000 0.573 157 L N -0.447 120.763 121.223 -0.021 0.000 2.783 157 L HA 0.099 4.439 4.340 -0.000 0.000 0.236 157 L C 0.165 176.974 176.870 -0.103 0.000 1.225 157 L CA -0.326 54.436 54.840 -0.129 0.000 1.026 157 L CB -0.610 41.292 42.059 -0.263 0.000 1.314 157 L HN -0.139 nan 8.230 nan 0.000 0.489 158 D N 0.994 121.314 120.400 -0.134 0.000 2.450 158 D HA -0.040 4.600 4.640 -0.000 0.000 0.247 158 D C 1.061 177.248 176.300 -0.188 0.000 1.162 158 D CA 0.544 54.424 54.000 -0.200 0.000 0.879 158 D CB 1.013 41.634 40.800 -0.298 0.000 1.163 158 D HN 0.136 nan 8.370 nan 0.000 0.472 159 K N 1.572 121.856 120.400 -0.193 0.000 2.137 159 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 159 K C 2.079 178.402 176.600 -0.460 0.000 1.052 159 K CA 0.888 57.012 56.287 -0.271 0.000 0.961 159 K CB -0.113 32.308 32.500 -0.131 0.000 0.741 159 K HN 0.477 nan 8.250 nan 0.000 0.452 160 S N 0.565 116.121 115.700 -0.240 0.000 2.400 160 S HA -0.218 4.251 4.470 -0.000 0.000 0.232 160 S C 0.453 175.030 174.600 -0.039 0.000 1.025 160 S CA 1.058 59.190 58.200 -0.113 0.000 0.993 160 S CB -0.469 62.722 63.200 -0.015 0.000 0.808 160 S HN 0.377 nan 8.310 nan 0.000 0.478 161 H N -0.378 118.742 119.070 0.083 0.000 3.071 161 H HA -0.075 4.481 4.556 -0.000 0.000 0.243 161 H C 0.411 175.791 175.328 0.086 0.000 1.221 161 H CA 1.316 57.438 56.048 0.123 0.000 1.109 161 H CB -1.716 28.161 29.762 0.192 0.000 1.236 161 H HN 0.540 nan 8.280 nan 0.000 0.332 162 K N -1.793 118.671 120.400 0.107 0.000 2.604 162 K HA 0.233 4.553 4.320 -0.000 0.000 0.201 162 K C 1.704 178.329 176.600 0.041 0.000 1.733 162 K CA 0.716 57.059 56.287 0.093 0.000 1.115 162 K CB 0.443 33.009 32.500 0.111 0.000 1.532 162 K HN -0.031 nan 8.250 nan 0.000 0.595 163 S N 0.904 116.593 115.700 -0.019 0.000 2.400 163 S HA -0.116 4.354 4.470 -0.000 0.000 0.232 163 S C 1.631 176.136 174.600 -0.159 0.000 1.025 163 S CA 1.463 59.650 58.200 -0.021 0.000 0.993 163 S CB -0.064 63.115 63.200 -0.036 0.000 0.808 163 S HN 0.267 nan 8.310 nan 0.000 0.478 164 I N 0.424 120.809 120.570 -0.307 0.000 3.265 164 I HA 0.133 4.303 4.170 -0.000 0.000 0.282 164 I C 1.425 177.500 176.117 -0.070 0.000 1.207 164 I CA 0.573 61.667 61.300 -0.344 0.000 1.449 164 I CB 0.196 37.824 38.000 -0.620 0.000 1.121 164 I HN 0.013 nan 8.210 nan 0.000 0.442 165 V N 0.608 120.543 119.914 0.036 0.000 3.380 165 V HA -0.068 4.052 4.120 -0.000 0.000 0.268 165 V C 2.125 178.346 176.094 0.211 0.000 1.168 165 V CA 1.441 63.845 62.300 0.174 0.000 1.156 165 V CB -0.756 31.170 31.823 0.171 0.000 0.785 165 V HN 0.500 nan 8.190 nan 0.000 0.487 166 E N 0.407 120.709 120.200 0.171 0.000 2.079 166 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 166 E C 1.738 178.483 176.600 0.242 0.000 0.961 166 E CA 0.838 57.344 56.400 0.176 0.000 0.823 166 E CB 0.090 29.868 29.700 0.129 0.000 0.789 166 E HN 0.586 nan 8.360 nan 0.000 0.459 167 D N 0.405 120.981 120.400 0.294 0.000 2.092 167 D HA -0.229 4.411 4.640 -0.000 0.000 0.193 167 D C 1.867 178.441 176.300 0.456 0.000 0.994 167 D CA 1.232 55.498 54.000 0.443 0.000 0.828 167 D CB -0.692 40.434 40.800 0.545 0.000 0.963 167 D HN 0.256 nan 8.370 nan 0.000 0.450 168 Y N 2.295 122.813 120.300 0.364 0.000 2.049 168 Y HA -0.264 4.286 4.550 -0.000 0.000 0.277 168 Y C 2.486 178.400 175.900 0.023 0.000 1.143 168 Y CA 2.281 60.477 58.100 0.161 0.000 1.115 168 Y CB -0.869 37.747 38.460 0.259 0.000 0.975 168 Y HN -0.128 nan 8.280 nan 0.000 0.487 169 T N -0.008 114.594 114.554 0.081 0.000 2.848 169 T HA -0.284 4.066 4.350 -0.000 0.000 0.269 169 T C 1.298 175.957 174.700 -0.068 0.000 1.081 169 T CA 1.861 63.952 62.100 -0.016 0.000 1.125 169 T CB -0.638 68.332 68.868 0.169 0.000 0.848 169 T HN 0.614 nan 8.240 nan 0.000 0.503 170 Y N 0.238 120.456 120.300 -0.137 0.000 2.343 170 Y HA 0.199 4.749 4.550 -0.000 0.000 0.294 170 Y C 1.820 177.570 175.900 -0.250 0.000 1.122 170 Y CA -0.200 57.827 58.100 -0.122 0.000 1.173 170 Y CB -0.421 38.041 38.460 0.003 0.000 1.077 170 Y HN 0.208 nan 8.280 nan 0.000 0.542 171 F N 0.820 120.385 119.950 -0.641 0.000 2.269 171 F HA -0.012 4.514 4.527 -0.000 0.000 0.301 171 F C 1.906 177.115 175.800 -0.986 0.000 1.082 171 F CA 1.024 58.456 58.000 -0.948 0.000 1.360 171 F CB -0.865 37.166 39.000 -1.615 0.000 1.041 171 F HN 0.068 nan 8.300 nan 0.000 0.512 172 A N 1.388 123.456 122.820 -1.254 0.000 1.831 172 A HA -0.092 4.228 4.320 -0.000 0.000 0.213 172 A C 2.149 178.765 177.584 -1.613 0.000 1.223 172 A CA 1.577 52.709 52.037 -1.509 0.000 0.604 172 A CB -0.969 17.273 19.000 -1.263 0.000 0.878 172 A HN 0.389 nan 8.150 nan 0.000 0.450 173 K N 0.148 120.050 120.400 -0.830 0.000 2.071 173 K HA -0.193 4.127 4.320 -0.000 0.000 0.217 173 K C 1.357 177.570 176.600 -0.645 0.000 1.054 173 K CA 2.491 58.579 56.287 -0.333 0.000 0.937 173 K CB -1.487 31.060 32.500 0.077 0.000 0.719 173 K HN 0.150 nan 8.250 nan 0.000 0.454 174 V N 0.556 120.056 119.914 -0.690 0.000 2.568 174 V HA -0.309 3.811 4.120 -0.000 0.000 0.253 174 V C 2.570 178.303 176.094 -0.601 0.000 1.072 174 V CA 1.784 63.721 62.300 -0.606 0.000 1.084 174 V CB -0.681 30.717 31.823 -0.709 0.000 0.676 174 V HN 0.625 nan 8.190 nan 0.000 0.469 175 C N -0.228 118.586 119.300 -0.811 0.000 2.453 175 C HA -0.096 4.364 4.460 -0.000 0.000 0.277 175 C C 2.448 177.174 174.990 -0.441 0.000 1.262 175 C CA 0.596 59.293 59.018 -0.536 0.000 1.718 175 C CB -1.164 26.130 27.740 -0.744 0.000 2.031 175 C HN 0.591 nan 8.230 nan 0.000 0.480 176 F N 1.487 121.072 119.950 -0.608 0.000 2.373 176 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 176 F C 1.932 177.328 175.800 -0.673 0.000 1.080 176 F CA 1.068 58.605 58.000 -0.771 0.000 1.417 176 F CB -1.189 37.019 39.000 -1.320 0.000 1.070 176 F HN 0.276 nan 8.300 nan 0.000 0.546 177 D N 0.421 120.512 120.400 -0.514 0.000 2.087 177 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 177 D C 1.636 177.753 176.300 -0.304 0.000 0.980 177 D CA 1.307 55.098 54.000 -0.348 0.000 0.849 177 D CB -0.643 39.979 40.800 -0.297 0.000 1.001 177 D HN 0.179 nan 8.370 nan 0.000 0.452 178 N N -0.959 117.444 118.700 -0.495 0.000 2.521 178 N HA 0.041 4.781 4.740 -0.000 0.000 0.188 178 N C 0.247 175.201 175.510 -0.927 0.000 1.146 178 N CA 0.387 52.987 53.050 -0.751 0.000 0.893 178 N CB 0.218 38.077 38.487 -1.046 0.000 0.975 178 N HN 0.142 nan 8.380 nan 0.000 0.451 179 F N -2.941 117.045 119.950 0.061 0.000 2.764 179 F HA 0.338 4.865 4.527 0.000 0.000 0.342 179 F C 2.105 178.079 175.800 0.290 0.000 0.873 179 F CA -0.437 57.659 58.000 0.159 0.000 1.086 179 F CB -0.541 38.570 39.000 0.184 0.000 0.937 179 F HN -0.113 nan 8.300 nan 0.000 0.623 180 G N 1.288 110.427 108.800 0.565 0.000 2.736 180 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.206 180 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.206 180 G C 0.829 175.956 174.900 0.380 0.000 1.158 180 G CA 1.288 46.792 45.100 0.674 0.000 0.801 180 G HN 0.485 nan 8.290 nan 0.000 0.528 181 D N -0.580 119.975 120.400 0.259 0.000 2.367 181 D HA 0.051 4.691 4.640 -0.000 0.000 0.207 181 D C 1.590 177.976 176.300 0.144 0.000 1.034 181 D CA 0.285 54.381 54.000 0.161 0.000 0.861 181 D CB 0.210 41.071 40.800 0.101 0.000 0.943 181 D HN 0.184 nan 8.370 nan 0.000 0.515 182 K N 0.432 120.930 120.400 0.164 0.000 2.443 182 K HA 0.181 4.501 4.320 -0.000 0.000 0.200 182 K C 0.651 177.282 176.600 0.052 0.000 1.278 182 K CA 0.004 56.353 56.287 0.105 0.000 0.925 182 K CB 0.933 33.498 32.500 0.109 0.000 1.225 182 K HN -0.023 nan 8.250 nan 0.000 0.514 183 V N 3.895 123.821 119.914 0.019 0.000 2.529 183 V HA 0.046 4.166 4.120 -0.000 0.000 0.292 183 V C 1.007 177.014 176.094 -0.146 0.000 1.028 183 V CA 0.552 62.713 62.300 -0.232 0.000 1.074 183 V CB 0.658 32.050 31.823 -0.718 0.000 0.958 183 V HN 0.215 nan 8.190 nan 0.000 0.481 184 K N 3.248 123.508 120.400 -0.234 0.000 2.374 184 K HA 0.316 4.636 4.320 -0.000 0.000 0.202 184 K C -0.042 176.404 176.600 -0.257 0.000 1.040 184 K CA 0.022 56.231 56.287 -0.129 0.000 1.085 184 K CB 0.316 32.759 32.500 -0.095 0.000 0.873 184 K HN 0.648 nan 8.250 nan 0.000 0.539 185 N N 0.238 118.604 118.700 -0.556 0.000 2.519 185 N HA 0.171 4.911 4.740 -0.000 0.000 0.291 185 N C -1.639 173.460 175.510 -0.685 0.000 1.107 185 N CA -0.473 52.204 53.050 -0.622 0.000 0.904 185 N CB 1.239 38.997 38.487 -1.216 0.000 1.500 185 N HN -0.050 nan 8.380 nan 0.000 0.510 186 W N 1.961 123.048 121.300 -0.355 0.000 2.647 186 W HA 0.636 5.296 4.660 -0.000 0.000 0.353 186 W C -0.238 176.115 176.519 -0.277 0.000 1.080 186 W CA -0.570 56.572 57.345 -0.338 0.000 1.208 186 W CB 1.403 30.615 29.460 -0.413 0.000 1.396 186 W HN 0.147 nan 8.180 nan 0.000 0.573 187 L N 2.659 123.885 121.223 0.004 0.000 2.471 187 L HA 0.180 4.520 4.340 -0.000 0.000 0.263 187 L C 1.297 178.158 176.870 -0.016 0.000 0.985 187 L CA -0.403 54.403 54.840 -0.056 0.000 0.868 187 L CB 1.643 43.600 42.059 -0.169 0.000 1.203 187 L HN 0.740 nan 8.230 nan 0.000 0.429 188 T N 0.304 114.898 114.554 0.067 0.000 2.580 188 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 188 T C 0.520 175.138 174.700 -0.138 0.000 1.063 188 T CA 1.358 63.503 62.100 0.074 0.000 1.170 188 T CB -0.144 68.970 68.868 0.409 0.000 0.863 188 T HN 0.126 nan 8.240 nan 0.000 0.418 189 F N 1.251 121.207 119.950 0.011 0.000 2.611 189 F HA 0.631 5.158 4.527 -0.000 0.000 0.324 189 F C -0.093 175.536 175.800 -0.285 0.000 1.061 189 F CA -1.571 56.384 58.000 -0.074 0.000 0.954 189 F CB 1.725 40.655 39.000 -0.116 0.000 1.301 189 F HN 0.167 nan 8.300 nan 0.000 0.482 190 N N 0.497 119.073 118.700 -0.208 0.000 2.448 190 N HA 0.280 5.020 4.740 -0.000 0.000 0.279 190 N C -1.544 173.783 175.510 -0.306 0.000 1.025 190 N CA -0.330 52.435 53.050 -0.475 0.000 0.898 190 N CB 0.785 38.631 38.487 -1.069 0.000 1.303 190 N HN 0.639 nan 8.380 nan 0.000 0.495 191 E N 1.884 121.970 120.200 -0.189 0.000 2.252 191 E HA -0.161 4.189 4.350 -0.000 0.000 0.199 191 E C -1.844 174.718 176.600 -0.063 0.000 1.352 191 E CA 0.201 56.586 56.400 -0.024 0.000 0.682 191 E CB -0.532 29.267 29.700 0.166 0.000 1.142 191 E HN 0.650 nan 8.360 nan 0.000 0.367 192 P HA -0.282 nan 4.420 nan 0.000 0.215 192 P C 1.480 178.367 177.300 -0.689 0.000 1.157 192 P CA 1.275 63.923 63.100 -0.754 0.000 0.868 192 P CB 0.108 30.832 31.700 -1.626 0.000 0.788 193 Q N 0.118 119.576 119.800 -0.569 0.000 2.045 193 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 193 Q C 2.093 177.963 176.000 -0.217 0.000 0.991 193 Q CA 2.642 58.385 55.803 -0.100 0.000 0.851 193 Q CB -1.229 27.621 28.738 0.187 0.000 0.911 193 Q HN 0.185 nan 8.270 nan 0.000 0.418 194 T N 1.309 115.675 114.554 -0.313 0.000 2.607 194 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 194 T C 1.529 175.851 174.700 -0.630 0.000 1.049 194 T CA 1.559 63.269 62.100 -0.651 0.000 1.162 194 T CB -0.738 67.822 68.868 -0.513 0.000 0.863 194 T HN 0.325 nan 8.240 nan 0.000 0.424 195 F N 2.683 122.243 119.950 -0.650 0.000 2.027 195 F HA -0.277 4.250 4.527 -0.000 0.000 0.297 195 F C 2.634 178.197 175.800 -0.396 0.000 1.129 195 F CA 2.256 59.867 58.000 -0.649 0.000 1.195 195 F CB -1.285 37.418 39.000 -0.495 0.000 0.960 195 F HN 0.306 nan 8.300 nan 0.000 0.485 196 T N -1.878 112.491 114.554 -0.307 0.000 2.555 196 T HA -0.243 4.107 4.350 -0.000 0.000 0.264 196 T C 2.166 176.747 174.700 -0.199 0.000 1.083 196 T CA 1.989 63.966 62.100 -0.205 0.000 1.179 196 T CB -1.298 67.574 68.868 0.007 0.000 0.863 196 T HN 0.289 nan 8.240 nan 0.000 0.412 197 S N 0.939 116.567 115.700 -0.120 0.000 2.400 197 S HA 0.040 4.510 4.470 -0.000 0.000 0.232 197 S C 1.671 176.212 174.600 -0.098 0.000 1.025 197 S CA 1.170 59.318 58.200 -0.087 0.000 0.993 197 S CB -0.630 62.538 63.200 -0.052 0.000 0.808 197 S HN 0.538 nan 8.310 nan 0.000 0.478 198 F N 0.603 120.197 119.950 -0.593 0.000 2.473 198 F HA 0.039 4.565 4.527 -0.000 0.000 0.294 198 F C 2.585 177.951 175.800 -0.724 0.000 1.103 198 F CA 0.033 57.537 58.000 -0.826 0.000 1.442 198 F CB 0.123 38.189 39.000 -1.557 0.000 1.097 198 F HN 0.157 nan 8.300 nan 0.000 0.547 199 S N -0.942 114.384 115.700 -0.623 0.000 2.371 199 S HA -0.092 4.378 4.470 -0.000 0.000 0.221 199 S C 0.557 174.494 174.600 -1.106 0.000 1.036 199 S CA 0.842 58.431 58.200 -1.019 0.000 0.965 199 S CB -0.125 62.073 63.200 -1.670 0.000 0.845 199 S HN 0.317 nan 8.310 nan 0.000 0.475 200 Y N 0.337 120.460 120.300 -0.295 0.000 2.682 200 Y HA 0.491 5.040 4.550 -0.000 0.000 0.251 200 Y C 1.490 177.296 175.900 -0.156 0.000 1.172 200 Y CA -0.538 57.440 58.100 -0.203 0.000 1.186 200 Y CB -0.038 38.325 38.460 -0.162 0.000 1.216 200 Y HN 0.240 nan 8.280 nan 0.000 0.540 201 G N -0.118 108.616 108.800 -0.110 0.000 2.621 201 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.209 201 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.209 201 G C 1.434 176.251 174.900 -0.139 0.000 1.379 201 G CA 0.765 45.805 45.100 -0.099 0.000 0.766 201 G HN 0.260 nan 8.290 nan 0.000 0.599 202 T N -1.633 112.799 114.554 -0.202 0.000 3.086 202 T HA 0.360 4.710 4.350 -0.000 0.000 0.250 202 T C 1.690 176.204 174.700 -0.310 0.000 1.074 202 T CA 1.085 63.029 62.100 -0.261 0.000 0.988 202 T CB -0.012 68.647 68.868 -0.349 0.000 0.988 202 T HN 1.495 nan 8.240 nan 0.000 0.530 203 G N 1.488 110.099 108.800 -0.316 0.000 2.395 203 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.300 203 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.300 203 G C 0.703 175.401 174.900 -0.336 0.000 0.998 203 G CA 0.534 45.442 45.100 -0.319 0.000 1.046 203 G HN 1.367 nan 8.290 nan 0.000 0.513 204 V N -4.413 115.210 119.914 -0.486 0.000 3.644 204 V HA 0.593 4.713 4.120 -0.000 0.000 0.267 204 V C 0.772 176.808 176.094 -0.097 0.000 1.277 204 V CA 0.023 62.058 62.300 -0.441 0.000 1.096 204 V CB -0.129 31.072 31.823 -1.037 0.000 0.828 204 V HN 0.207 nan 8.190 nan 0.000 0.446 205 F N 2.136 121.748 119.950 -0.564 0.000 2.436 205 F HA 0.853 5.380 4.527 -0.000 0.000 0.340 205 F C 0.907 175.934 175.800 -1.288 0.000 1.113 205 F CA -1.591 56.042 58.000 -0.613 0.000 1.022 205 F CB 1.276 40.045 39.000 -0.383 0.000 1.128 205 F HN 0.156 nan 8.300 nan 0.000 0.466 206 A N 6.325 127.895 122.820 -2.084 0.000 2.603 206 A HA 0.123 4.443 4.320 -0.000 0.000 0.235 206 A C -1.434 175.532 177.584 -1.029 0.000 1.035 206 A CA -0.525 50.311 52.037 -2.001 0.000 0.755 206 A CB -0.472 17.288 19.000 -2.066 0.000 0.954 206 A HN 0.584 nan 8.150 nan 0.000 0.511 207 P HA 0.048 nan 4.420 nan 0.000 0.222 207 P C 0.759 177.743 177.300 -0.527 0.000 1.153 207 P CA 1.368 64.127 63.100 -0.569 0.000 0.798 207 P CB 0.107 31.587 31.700 -0.368 0.000 0.796 208 G N 0.413 108.887 108.800 -0.544 0.000 2.580 208 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.204 208 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.204 208 G C -0.448 174.355 174.900 -0.161 0.000 1.107 208 G CA -0.762 44.165 45.100 -0.289 0.000 0.881 208 G HN 0.282 nan 8.290 nan 0.000 0.497 209 R N -0.048 120.364 120.500 -0.148 0.000 2.255 209 R HA 0.698 5.038 4.340 -0.000 0.000 0.326 209 R C 0.559 176.858 176.300 -0.003 0.000 0.986 209 R CA 0.089 56.199 56.100 0.016 0.000 0.847 209 R CB 1.166 31.567 30.300 0.168 0.000 1.111 209 R HN 0.789 nan 8.270 nan 0.000 0.452 210 c N -0.417 118.181 118.600 -0.004 0.000 3.171 210 c HA 0.603 5.173 4.570 -0.000 0.000 0.308 210 c C 0.453 174.535 174.090 -0.014 0.000 1.334 210 c CA -1.034 55.276 56.329 -0.031 0.000 1.473 210 c CB 1.702 44.168 42.510 -0.072 0.000 1.866 210 c HN 0.728 nan 8.230 nan 0.000 0.465 211 S N 2.581 118.266 115.700 -0.026 0.000 2.569 211 S HA 0.335 4.805 4.470 -0.000 0.000 0.274 211 S C -2.234 172.351 174.600 -0.025 0.000 1.353 211 S CA 0.129 58.316 58.200 -0.023 0.000 1.023 211 S CB -0.079 63.101 63.200 -0.033 0.000 0.876 211 S HN 0.763 nan 8.310 nan 0.000 0.540 212 P HA 0.146 nan 4.420 nan 0.000 0.270 212 P C 1.103 178.384 177.300 -0.033 0.000 1.227 212 P CA 0.962 64.047 63.100 -0.025 0.000 0.788 212 P CB 0.105 31.791 31.700 -0.022 0.000 0.926 213 G N -0.428 108.352 108.800 -0.033 0.000 2.377 213 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.250 213 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.250 213 G C 0.173 175.048 174.900 -0.043 0.000 1.039 213 G CA 0.049 45.127 45.100 -0.037 0.000 0.625 213 G HN 0.448 nan 8.290 nan 0.000 0.526 214 L N 0.756 121.952 121.223 -0.046 0.000 2.466 214 L HA 0.439 4.779 4.340 -0.000 0.000 0.257 214 L C 0.604 177.442 176.870 -0.053 0.000 1.189 214 L CA 0.109 54.916 54.840 -0.056 0.000 0.813 214 L CB 0.679 42.699 42.059 -0.065 0.000 1.118 214 L HN 0.232 nan 8.230 nan 0.000 0.471 215 D N 0.874 121.236 120.400 -0.064 0.000 2.781 215 D HA 0.245 4.885 4.640 -0.000 0.000 0.254 215 D C -0.345 175.915 176.300 -0.067 0.000 1.213 215 D CA -0.515 53.450 54.000 -0.059 0.000 0.994 215 D CB 0.100 40.865 40.800 -0.058 0.000 1.019 215 D HN 0.538 nan 8.370 nan 0.000 0.514 216 c N -0.753 117.814 118.600 -0.055 0.000 2.967 216 c HA 0.915 5.484 4.570 -0.000 0.000 0.372 216 c C 2.125 176.206 174.090 -0.014 0.000 1.455 216 c CA -0.125 56.175 56.329 -0.048 0.000 1.638 216 c CB 0.997 43.469 42.510 -0.064 0.000 2.096 216 c HN 0.311 nan 8.230 nan 0.000 0.466 217 A N -0.481 122.345 122.820 0.010 0.000 1.877 217 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 217 A C 0.560 178.267 177.584 0.205 0.000 1.186 217 A CA 1.517 53.564 52.037 0.017 0.000 0.620 217 A CB -0.680 18.227 19.000 -0.155 0.000 0.822 217 A HN 0.879 nan 8.150 nan 0.000 0.443 218 Y N -0.269 119.960 120.300 -0.117 0.000 2.863 218 Y HA 0.317 4.867 4.550 -0.000 0.000 0.348 218 Y C -2.291 173.579 175.900 -0.049 0.000 1.028 218 Y CA -3.344 54.716 58.100 -0.067 0.000 1.213 218 Y CB 0.684 39.118 38.460 -0.044 0.000 1.120 218 Y HN 0.229 nan 8.280 nan 0.000 0.598 219 P HA 0.032 nan 4.420 nan 0.000 0.238 219 P C 0.540 177.848 177.300 0.013 0.000 1.714 219 P CA 0.431 63.539 63.100 0.014 0.000 0.908 219 P CB -0.403 31.287 31.700 -0.017 0.000 1.893 220 T N -5.009 109.570 114.554 0.042 0.000 3.087 220 T HA 0.309 4.659 4.350 -0.000 0.000 0.283 220 T C 0.945 175.666 174.700 0.035 0.000 0.956 220 T CA -0.179 61.939 62.100 0.030 0.000 0.894 220 T CB 0.195 69.083 68.868 0.034 0.000 1.160 220 T HN 0.094 nan 8.240 nan 0.000 0.532 221 G N 1.188 110.014 108.800 0.043 0.000 2.508 221 G HA2 0.449 4.409 3.960 -0.000 0.000 0.278 221 G HA3 0.449 4.409 3.960 -0.000 0.000 0.278 221 G C -0.653 174.255 174.900 0.014 0.000 1.389 221 G CA -0.672 44.449 45.100 0.035 0.000 1.050 221 G HN 0.339 nan 8.290 nan 0.000 0.522 222 N N -0.775 117.932 118.700 0.012 0.000 2.617 222 N HA 0.135 4.875 4.740 -0.000 0.000 0.263 222 N C 0.816 176.331 175.510 0.008 0.000 1.074 222 N CA -0.402 52.650 53.050 0.004 0.000 0.841 222 N CB 1.607 40.096 38.487 0.003 0.000 1.221 222 N HN 0.155 nan 8.380 nan 0.000 0.529 223 S N 2.224 117.917 115.700 -0.011 0.000 2.465 223 S HA -0.074 4.396 4.470 -0.000 0.000 0.241 223 S C 1.434 176.018 174.600 -0.026 0.000 1.000 223 S CA 0.761 58.944 58.200 -0.028 0.000 0.964 223 S CB 0.155 63.322 63.200 -0.055 0.000 0.763 223 S HN 0.516 nan 8.310 nan 0.000 0.512 224 L N -0.278 120.948 121.223 0.004 0.000 2.640 224 L HA 0.276 4.616 4.340 -0.000 0.000 0.230 224 L C 1.198 178.159 176.870 0.152 0.000 1.123 224 L CA 0.446 55.319 54.840 0.055 0.000 0.900 224 L CB 0.578 42.650 42.059 0.021 0.000 1.146 224 L HN 0.120 nan 8.230 nan 0.000 0.484 225 V N -2.805 117.174 119.914 0.108 0.000 3.165 225 V HA 0.072 4.192 4.120 -0.000 0.000 0.231 225 V C 1.909 178.080 176.094 0.128 0.000 1.365 225 V CA 0.122 62.504 62.300 0.136 0.000 1.286 225 V CB 0.266 32.120 31.823 0.053 0.000 1.081 225 V HN 0.155 nan 8.190 nan 0.000 0.477 226 E N 1.061 121.296 120.200 0.059 0.000 2.038 226 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 226 E C -0.641 176.009 176.600 0.083 0.000 1.000 226 E CA 2.066 58.472 56.400 0.011 0.000 0.803 226 E CB -1.096 28.574 29.700 -0.050 0.000 0.750 226 E HN 0.482 nan 8.360 nan 0.000 0.448 227 P HA -0.175 nan 4.420 nan 0.000 0.218 227 P C 0.621 178.064 177.300 0.238 0.000 1.146 227 P CA 1.241 64.424 63.100 0.139 0.000 0.813 227 P CB -0.045 31.647 31.700 -0.014 0.000 0.778 228 Y N -1.490 118.960 120.300 0.249 0.000 2.475 228 Y HA -0.023 4.527 4.550 -0.000 0.000 0.289 228 Y C 2.233 178.287 175.900 0.256 0.000 1.121 228 Y CA 1.134 59.388 58.100 0.257 0.000 1.257 228 Y CB -1.054 37.395 38.460 -0.019 0.000 1.026 228 Y HN -0.037 nan 8.280 nan 0.000 0.555 229 T N -1.045 113.704 114.554 0.325 0.000 2.901 229 T HA 0.025 4.375 4.350 -0.000 0.000 0.252 229 T C 2.299 177.205 174.700 0.343 0.000 1.035 229 T CA 0.893 63.174 62.100 0.301 0.000 1.142 229 T CB -0.552 68.410 68.868 0.157 0.000 0.869 229 T HN 0.272 nan 8.240 nan 0.000 0.442 230 A N 1.758 124.714 122.820 0.227 0.000 1.917 230 A HA 0.044 4.364 4.320 -0.000 0.000 0.219 230 A C 2.577 180.300 177.584 0.232 0.000 1.182 230 A CA 2.004 54.177 52.037 0.226 0.000 0.633 230 A CB -1.462 17.643 19.000 0.175 0.000 0.819 230 A HN 0.508 nan 8.150 nan 0.000 0.448 231 G N -1.675 107.305 108.800 0.300 0.000 2.408 231 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.217 231 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.217 231 G C 1.473 176.641 174.900 0.447 0.000 1.150 231 G CA 1.377 46.680 45.100 0.340 0.000 0.776 231 G HN 0.735 nan 8.290 nan 0.000 0.542 232 H N 1.150 120.478 119.070 0.430 0.000 2.319 232 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 232 H C 2.617 178.210 175.328 0.443 0.000 1.092 232 H CA 1.954 58.297 56.048 0.493 0.000 1.302 232 H CB -0.011 30.010 29.762 0.431 0.000 1.373 232 H HN 0.207 nan 8.280 nan 0.000 0.497 233 N N 0.393 119.386 118.700 0.490 0.000 2.058 233 N HA -0.145 4.595 4.740 -0.000 0.000 0.191 233 N C 2.191 177.919 175.510 0.363 0.000 1.037 233 N CA 1.573 54.901 53.050 0.464 0.000 0.848 233 N CB -0.410 38.433 38.487 0.594 0.000 1.021 233 N HN 0.423 nan 8.380 nan 0.000 0.422 234 I N 1.168 121.836 120.570 0.162 0.000 2.185 234 I HA -0.283 3.887 4.170 -0.000 0.000 0.246 234 I C 2.237 178.191 176.117 -0.272 0.000 1.088 234 I CA 0.977 62.054 61.300 -0.371 0.000 1.347 234 I CB -0.332 37.098 38.000 -0.950 0.000 1.041 234 I HN 0.105 nan 8.210 nan 0.000 0.415 235 L N 0.140 121.340 121.223 -0.039 0.000 2.046 235 L HA -0.238 4.101 4.340 -0.000 0.000 0.208 235 L C 2.552 179.420 176.870 -0.003 0.000 1.077 235 L CA 1.433 56.287 54.840 0.023 0.000 0.747 235 L CB -0.284 41.877 42.059 0.170 0.000 0.896 235 L HN 0.271 nan 8.230 nan 0.000 0.432 236 L N -1.008 120.200 121.223 -0.025 0.000 2.027 236 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 236 L C 2.824 179.765 176.870 0.118 0.000 1.074 236 L CA 1.060 55.877 54.840 -0.039 0.000 0.745 236 L CB -0.765 41.284 42.059 -0.017 0.000 0.898 236 L HN 0.226 nan 8.230 nan 0.000 0.433 237 A N -0.526 122.425 122.820 0.218 0.000 2.032 237 A HA -0.318 4.002 4.320 -0.000 0.000 0.221 237 A C 2.053 179.905 177.584 0.447 0.000 1.165 237 A CA 2.178 54.426 52.037 0.353 0.000 0.645 237 A CB -0.842 18.395 19.000 0.395 0.000 0.807 237 A HN 0.566 nan 8.150 nan 0.000 0.453 238 H N -0.416 118.828 119.070 0.291 0.000 2.307 238 H HA 0.162 4.718 4.556 -0.000 0.000 0.303 238 H C 2.199 177.651 175.328 0.206 0.000 1.073 238 H CA 1.887 58.137 56.048 0.336 0.000 1.338 238 H CB -0.306 29.573 29.762 0.195 0.000 1.389 238 H HN 0.350 nan 8.280 nan 0.000 0.503 239 A N 0.253 123.120 122.820 0.079 0.000 1.933 239 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 239 A C 2.282 179.857 177.584 -0.016 0.000 1.175 239 A CA 1.763 53.787 52.037 -0.021 0.000 0.628 239 A CB -0.482 18.506 19.000 -0.020 0.000 0.814 239 A HN 0.529 nan 8.150 nan 0.000 0.444 240 E N 0.266 120.502 120.200 0.060 0.000 2.007 240 E HA -0.064 4.285 4.350 -0.000 0.000 0.194 240 E C 2.230 178.886 176.600 0.093 0.000 0.999 240 E CA 1.656 58.109 56.400 0.088 0.000 0.811 240 E CB -0.636 29.156 29.700 0.154 0.000 0.762 240 E HN 0.440 nan 8.360 nan 0.000 0.450 241 A N 0.209 123.128 122.820 0.165 0.000 1.849 241 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 241 A C 2.573 180.166 177.584 0.015 0.000 1.202 241 A CA 2.284 54.414 52.037 0.154 0.000 0.629 241 A CB -1.231 17.937 19.000 0.280 0.000 0.834 241 A HN 0.189 nan 8.150 nan 0.000 0.447 242 V N 0.591 120.437 119.914 -0.113 0.000 2.313 242 V HA -0.347 3.773 4.120 -0.000 0.000 0.253 242 V C 2.373 178.406 176.094 -0.103 0.000 1.070 242 V CA 2.741 64.927 62.300 -0.190 0.000 1.057 242 V CB -0.994 30.637 31.823 -0.320 0.000 0.653 242 V HN 0.707 nan 8.190 nan 0.000 0.450 243 D N -0.484 119.867 120.400 -0.082 0.000 2.097 243 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 243 D C 1.972 178.207 176.300 -0.109 0.000 0.989 243 D CA 1.431 55.381 54.000 -0.083 0.000 0.827 243 D CB -0.214 40.551 40.800 -0.059 0.000 0.966 243 D HN 0.341 nan 8.370 nan 0.000 0.456 244 L N -0.317 120.876 121.223 -0.049 0.000 2.013 244 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 244 L C 2.134 178.908 176.870 -0.159 0.000 1.073 244 L CA 1.762 56.589 54.840 -0.021 0.000 0.753 244 L CB -1.002 41.138 42.059 0.136 0.000 0.890 244 L HN 0.218 nan 8.230 nan 0.000 0.432 245 Y N 0.072 120.181 120.300 -0.319 0.000 2.509 245 Y HA -0.085 4.465 4.550 0.000 0.000 0.293 245 Y C 1.873 177.548 175.900 -0.374 0.000 1.133 245 Y CA 1.589 59.398 58.100 -0.484 0.000 1.283 245 Y CB -0.392 37.501 38.460 -0.946 0.000 1.001 245 Y HN 0.427 nan 8.280 nan 0.000 0.555 246 N N -0.469 118.100 118.700 -0.218 0.000 2.398 246 N HA 0.005 4.745 4.740 -0.000 0.000 0.188 246 N C 0.886 176.210 175.510 -0.311 0.000 1.122 246 N CA 0.350 53.271 53.050 -0.214 0.000 0.866 246 N CB 0.166 38.581 38.487 -0.120 0.000 0.970 246 N HN 0.329 nan 8.380 nan 0.000 0.462 247 K N -1.386 118.747 120.400 -0.444 0.000 2.574 247 K HA 0.178 4.498 4.320 -0.000 0.000 0.215 247 K C 0.542 176.752 176.600 -0.649 0.000 1.485 247 K CA 0.014 55.992 56.287 -0.516 0.000 1.006 247 K CB 0.569 32.726 32.500 -0.573 0.000 1.254 247 K HN 0.115 nan 8.250 nan 0.000 0.580 248 H N -1.270 117.429 119.070 -0.619 0.000 2.654 248 H HA 0.180 4.736 4.556 -0.000 0.000 0.264 248 H C 0.309 175.013 175.328 -1.040 0.000 0.954 248 H CA 0.817 56.336 56.048 -0.883 0.000 1.199 248 H CB 0.688 29.721 29.762 -1.214 0.000 1.446 248 H HN 0.154 nan 8.280 nan 0.000 0.516 249 Y N -0.735 119.320 120.300 -0.407 0.000 2.666 249 Y HA 0.235 4.785 4.550 -0.000 0.000 0.260 249 Y C 0.949 176.360 175.900 -0.816 0.000 1.089 249 Y CA -0.830 56.935 58.100 -0.558 0.000 1.246 249 Y CB 0.545 38.623 38.460 -0.638 0.000 1.353 249 Y HN -0.256 nan 8.280 nan 0.000 0.558 250 K N 2.556 122.537 120.400 -0.698 0.000 2.440 250 K HA 0.190 4.510 4.320 -0.000 0.000 0.270 250 K C 0.029 176.483 176.600 -0.244 0.000 0.980 250 K CA 0.537 56.507 56.287 -0.529 0.000 0.953 250 K CB 0.381 32.672 32.500 -0.349 0.000 0.925 250 K HN 0.300 nan 8.250 nan 0.000 0.497 251 R N 1.847 122.277 120.500 -0.117 0.000 2.629 251 R HA 0.106 4.446 4.340 -0.000 0.000 0.266 251 R C 0.084 176.387 176.300 0.006 0.000 1.051 251 R CA -0.750 55.329 56.100 -0.034 0.000 0.895 251 R CB 1.006 31.312 30.300 0.011 0.000 1.246 251 R HN 0.526 nan 8.270 nan 0.000 0.459 252 D N 0.959 121.361 120.400 0.004 0.000 2.144 252 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 252 D C 0.963 177.282 176.300 0.032 0.000 0.984 252 D CA 1.603 55.611 54.000 0.014 0.000 0.834 252 D CB 0.175 40.980 40.800 0.008 0.000 0.955 252 D HN 0.581 nan 8.370 nan 0.000 0.465 253 D N 0.615 121.038 120.400 0.038 0.000 2.336 253 D HA -0.046 4.594 4.640 -0.000 0.000 0.228 253 D C 0.373 176.705 176.300 0.053 0.000 1.120 253 D CA 0.003 54.029 54.000 0.044 0.000 0.839 253 D CB -0.236 40.587 40.800 0.038 0.000 0.932 253 D HN 0.114 nan 8.370 nan 0.000 0.509 254 T N -2.586 112.015 114.554 0.077 0.000 2.948 254 T HA 0.737 5.087 4.350 -0.000 0.000 0.285 254 T C 0.037 174.799 174.700 0.105 0.000 1.019 254 T CA -0.929 61.239 62.100 0.113 0.000 1.013 254 T CB 2.511 71.521 68.868 0.237 0.000 1.117 254 T HN 0.002 nan 8.240 nan 0.000 0.533 255 R N -0.299 120.257 120.500 0.094 0.000 2.707 255 R HA 0.757 5.097 4.340 -0.000 0.000 0.272 255 R C -1.510 174.821 176.300 0.051 0.000 1.011 255 R CA -0.869 55.274 56.100 0.073 0.000 0.893 255 R CB 2.368 32.697 30.300 0.048 0.000 1.233 255 R HN 0.805 nan 8.270 nan 0.000 0.464 256 I N 0.361 120.958 120.570 0.045 0.000 2.841 256 I HA 0.750 4.920 4.170 -0.000 0.000 0.298 256 I C -1.028 175.137 176.117 0.079 0.000 1.304 256 I CA -0.230 61.066 61.300 -0.007 0.000 1.019 256 I CB 2.322 40.203 38.000 -0.199 0.000 1.282 256 I HN 0.789 nan 8.210 nan 0.000 0.432 257 G N 5.941 114.788 108.800 0.079 0.000 2.500 257 G HA2 0.501 4.461 3.960 -0.000 0.000 0.299 257 G HA3 0.501 4.461 3.960 -0.000 0.000 0.299 257 G C -1.963 172.961 174.900 0.039 0.000 1.242 257 G CA -0.461 44.715 45.100 0.126 0.000 0.859 257 G HN 0.862 nan 8.290 nan 0.000 0.481 258 L N -2.926 118.200 121.223 -0.161 0.000 2.341 258 L HA 0.994 5.333 4.340 -0.000 0.000 0.254 258 L C -0.336 176.251 176.870 -0.471 0.000 1.040 258 L CA -1.387 53.265 54.840 -0.313 0.000 0.837 258 L CB 1.946 43.713 42.059 -0.487 0.000 1.425 258 L HN 1.081 nan 8.230 nan 0.000 0.414 259 A N 0.889 123.446 122.820 -0.438 0.000 2.271 259 A HA 0.752 5.072 4.320 -0.000 0.000 0.317 259 A C -1.218 176.167 177.584 -0.331 0.000 1.245 259 A CA -0.292 51.534 52.037 -0.352 0.000 0.857 259 A CB 0.176 19.009 19.000 -0.278 0.000 1.175 259 A HN 0.582 nan 8.150 nan 0.000 0.512 260 F N 1.801 121.706 119.950 -0.075 0.000 2.415 260 F HA 0.323 4.850 4.527 -0.000 0.000 0.348 260 F C 0.248 176.060 175.800 0.020 0.000 1.119 260 F CA -0.738 57.236 58.000 -0.043 0.000 1.069 260 F CB 1.792 40.792 39.000 0.001 0.000 1.124 260 F HN 0.745 nan 8.300 nan 0.000 0.472 261 D N 1.887 122.421 120.400 0.222 0.000 2.302 261 D HA 0.429 5.069 4.640 -0.000 0.000 0.248 261 D C -0.806 175.627 176.300 0.222 0.000 1.094 261 D CA -0.554 53.557 54.000 0.185 0.000 0.897 261 D CB 2.145 42.999 40.800 0.091 0.000 1.200 261 D HN 0.357 nan 8.370 nan 0.000 0.429 262 V N 2.615 122.693 119.914 0.274 0.000 2.737 262 V HA 0.322 4.442 4.120 -0.000 0.000 0.298 262 V C -1.604 174.696 176.094 0.342 0.000 1.163 262 V CA -0.716 61.760 62.300 0.294 0.000 0.925 262 V CB 1.523 33.555 31.823 0.348 0.000 1.037 262 V HN 0.713 nan 8.190 nan 0.000 0.433 263 M N 5.328 125.052 119.600 0.207 0.000 2.264 263 M HA 0.544 5.024 4.480 -0.000 0.000 0.352 263 M C 0.887 177.227 176.300 0.066 0.000 1.173 263 M CA -0.052 55.345 55.300 0.161 0.000 1.075 263 M CB 1.621 34.271 32.600 0.083 0.000 1.621 263 M HN 0.881 nan 8.290 nan 0.000 0.457 264 G N 3.234 112.190 108.800 0.260 0.000 2.491 264 G HA2 0.311 4.271 3.960 -0.000 0.000 0.238 264 G HA3 0.311 4.271 3.960 -0.000 0.000 0.238 264 G C -0.371 174.297 174.900 -0.388 0.000 1.277 264 G CA -0.587 44.532 45.100 0.032 0.000 0.851 264 G HN 0.583 nan 8.290 nan 0.000 0.573 265 R N 0.517 120.492 120.500 -0.874 0.000 2.534 265 R HA 0.568 4.908 4.340 -0.000 0.000 0.301 265 R C -1.168 175.070 176.300 -0.104 0.000 0.961 265 R CA -0.756 54.946 56.100 -0.664 0.000 0.871 265 R CB 1.911 31.442 30.300 -1.282 0.000 1.170 265 R HN 0.288 nan 8.270 nan 0.000 0.446 266 V N 3.986 123.868 119.914 -0.053 0.000 2.760 266 V HA 0.350 4.470 4.120 -0.000 0.000 0.309 266 V C -2.336 173.873 176.094 0.191 0.000 1.077 266 V CA -2.269 60.091 62.300 0.100 0.000 0.910 266 V CB 2.647 34.459 31.823 -0.018 0.000 1.008 266 V HN 0.551 nan 8.190 nan 0.000 0.424 267 P HA 0.011 nan 4.420 nan 0.000 0.265 267 P C -0.046 177.438 177.300 0.306 0.000 1.193 267 P CA 0.293 63.529 63.100 0.225 0.000 0.765 267 P CB 0.426 32.228 31.700 0.170 0.000 0.823 268 Y N 4.134 124.519 120.300 0.142 0.000 2.133 268 Y HA -0.005 4.545 4.550 -0.000 0.000 0.287 268 Y C 1.353 177.200 175.900 -0.088 0.000 1.134 268 Y CA 2.287 60.401 58.100 0.024 0.000 1.133 268 Y CB -0.587 37.853 38.460 -0.033 0.000 0.987 268 Y HN 0.423 nan 8.280 nan 0.000 0.502 269 G N -2.004 106.747 108.800 -0.082 0.000 3.209 269 G HA2 0.310 4.269 3.960 -0.000 0.000 0.236 269 G HA3 0.310 4.269 3.960 -0.000 0.000 0.236 269 G C 0.544 175.413 174.900 -0.052 0.000 1.329 269 G CA 0.093 45.088 45.100 -0.174 0.000 1.015 269 G HN 0.213 nan 8.290 nan 0.000 0.571 270 T N -2.389 112.136 114.554 -0.049 0.000 2.985 270 T HA 0.079 4.429 4.350 -0.000 0.000 0.266 270 T C 1.645 176.360 174.700 0.026 0.000 1.076 270 T CA 1.078 63.177 62.100 -0.001 0.000 1.135 270 T CB -0.270 68.596 68.868 -0.004 0.000 0.890 270 T HN 0.533 nan 8.240 nan 0.000 0.480 271 S N 1.297 116.987 115.700 -0.015 0.000 2.550 271 S HA 0.098 4.568 4.470 -0.000 0.000 0.285 271 S C 0.909 175.479 174.600 -0.051 0.000 1.326 271 S CA -0.329 57.825 58.200 -0.077 0.000 1.037 271 S CB -0.104 62.976 63.200 -0.201 0.000 0.838 271 S HN 0.484 nan 8.310 nan 0.000 0.519 272 F N 2.911 122.879 119.950 0.030 0.000 2.456 272 F HA 0.183 4.709 4.527 -0.000 0.000 0.298 272 F C 1.496 177.318 175.800 0.037 0.000 1.104 272 F CA 0.368 58.388 58.000 0.032 0.000 1.435 272 F CB -0.529 38.483 39.000 0.020 0.000 1.078 272 F HN 0.435 nan 8.300 nan 0.000 0.546 273 L N 0.653 121.441 121.223 -0.725 0.000 2.131 273 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 273 L C 1.784 178.585 176.870 -0.116 0.000 1.092 273 L CA 1.317 55.921 54.840 -0.394 0.000 0.759 273 L CB -0.722 41.062 42.059 -0.459 0.000 0.903 273 L HN 0.105 nan 8.230 nan 0.000 0.435 274 D N -0.406 119.950 120.400 -0.074 0.000 2.269 274 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 274 D C 2.061 178.413 176.300 0.086 0.000 0.963 274 D CA 0.729 54.748 54.000 0.032 0.000 0.864 274 D CB 0.137 40.985 40.800 0.080 0.000 0.936 274 D HN 0.056 nan 8.370 nan 0.000 0.505 275 K N 0.982 121.442 120.400 0.099 0.000 2.062 275 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 275 K C 1.945 178.631 176.600 0.143 0.000 1.051 275 K CA 1.117 57.489 56.287 0.143 0.000 0.941 275 K CB -0.111 32.484 32.500 0.158 0.000 0.719 275 K HN 0.068 nan 8.250 nan 0.000 0.440 276 Q N -0.477 119.398 119.800 0.125 0.000 2.096 276 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 276 Q C 2.063 178.125 176.000 0.104 0.000 0.982 276 Q CA 1.636 57.507 55.803 0.113 0.000 0.850 276 Q CB -0.266 28.534 28.738 0.104 0.000 0.901 276 Q HN 0.417 nan 8.270 nan 0.000 0.422 277 A N 1.344 124.214 122.820 0.082 0.000 1.877 277 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 277 A C 1.987 179.629 177.584 0.097 0.000 1.186 277 A CA 1.601 53.681 52.037 0.072 0.000 0.620 277 A CB -0.637 18.387 19.000 0.040 0.000 0.822 277 A HN 0.455 nan 8.150 nan 0.000 0.443 278 E N -0.327 119.948 120.200 0.125 0.000 2.070 278 E HA -0.274 4.075 4.350 -0.000 0.000 0.197 278 E C 1.794 178.568 176.600 0.290 0.000 1.004 278 E CA 1.589 58.084 56.400 0.159 0.000 0.805 278 E CB -0.152 29.689 29.700 0.234 0.000 0.744 278 E HN 0.547 nan 8.360 nan 0.000 0.451 279 E N 0.477 120.855 120.200 0.296 0.000 2.077 279 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 279 E C 2.225 178.979 176.600 0.258 0.000 0.989 279 E CA 0.991 57.577 56.400 0.310 0.000 0.800 279 E CB -0.292 29.518 29.700 0.184 0.000 0.746 279 E HN 0.341 nan 8.360 nan 0.000 0.452 280 R N 0.373 120.978 120.500 0.175 0.000 2.115 280 R HA 0.001 4.341 4.340 -0.000 0.000 0.230 280 R C 2.540 178.921 176.300 0.135 0.000 1.111 280 R CA 1.133 57.318 56.100 0.142 0.000 0.976 280 R CB -0.166 30.202 30.300 0.114 0.000 0.870 280 R HN 0.019 nan 8.270 nan 0.000 0.445 281 S N 0.180 115.946 115.700 0.111 0.000 2.355 281 S HA -0.145 4.325 4.470 -0.000 0.000 0.222 281 S C 1.451 176.102 174.600 0.084 0.000 1.031 281 S CA 1.097 59.319 58.200 0.038 0.000 0.993 281 S CB -0.280 62.881 63.200 -0.065 0.000 0.859 281 S HN 0.433 nan 8.310 nan 0.000 0.453 282 W N 2.007 123.362 121.300 0.092 0.000 2.374 282 W HA -0.085 4.574 4.660 -0.000 0.000 0.288 282 W C 1.982 178.560 176.519 0.098 0.000 1.218 282 W CA 0.571 57.978 57.345 0.103 0.000 1.245 282 W CB -0.319 29.209 29.460 0.114 0.000 1.126 282 W HN 0.250 nan 8.180 nan 0.000 0.545 283 D N -0.089 120.500 120.400 0.316 0.000 2.085 283 D HA -0.164 4.475 4.640 -0.000 0.000 0.199 283 D C 1.974 178.375 176.300 0.168 0.000 0.981 283 D CA 1.156 55.288 54.000 0.220 0.000 0.834 283 D CB -0.670 40.237 40.800 0.178 0.000 0.992 283 D HN -0.033 nan 8.370 nan 0.000 0.457 284 I N 0.719 121.358 120.570 0.114 0.000 2.567 284 I HA -0.176 3.994 4.170 -0.000 0.000 0.257 284 I C 1.551 177.775 176.117 0.179 0.000 1.184 284 I CA 1.195 62.529 61.300 0.056 0.000 1.451 284 I CB -0.203 37.793 38.000 -0.006 0.000 1.089 284 I HN 0.048 nan 8.210 nan 0.000 0.441 285 N N -0.823 117.986 118.700 0.182 0.000 2.335 285 N HA -0.097 4.643 4.740 -0.000 0.000 0.197 285 N C 1.799 177.443 175.510 0.223 0.000 1.045 285 N CA 0.778 53.948 53.050 0.201 0.000 0.928 285 N CB -0.105 38.453 38.487 0.118 0.000 1.118 285 N HN 0.239 nan 8.380 nan 0.000 0.471 286 L N 0.957 122.290 121.223 0.183 0.000 2.049 286 L HA 0.275 4.614 4.340 -0.000 0.000 0.203 286 L C 2.264 179.070 176.870 -0.107 0.000 1.074 286 L CA 1.834 56.689 54.840 0.025 0.000 0.749 286 L CB -1.137 40.987 42.059 0.107 0.000 0.907 286 L HN 0.302 nan 8.230 nan 0.000 0.439 287 G N -0.983 107.835 108.800 0.030 0.000 2.475 287 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.220 287 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.220 287 G C 1.360 176.311 174.900 0.085 0.000 1.125 287 G CA 0.779 45.886 45.100 0.013 0.000 0.755 287 G HN 0.598 nan 8.290 nan 0.000 0.565 288 W N 1.232 122.468 121.300 -0.107 0.000 2.290 288 W HA -0.129 4.531 4.660 -0.000 0.000 0.318 288 W C 1.721 178.016 176.519 -0.372 0.000 1.248 288 W CA 1.474 58.685 57.345 -0.223 0.000 1.263 288 W CB -0.725 28.498 29.460 -0.395 0.000 1.147 288 W HN 0.238 nan 8.180 nan 0.000 0.494 289 F N -1.511 118.489 119.950 0.083 0.000 2.653 289 F HA 0.069 4.596 4.527 -0.000 0.000 0.288 289 F C 1.945 177.713 175.800 -0.054 0.000 1.121 289 F CA 0.542 58.538 58.000 -0.008 0.000 1.384 289 F CB -1.332 37.709 39.000 0.068 0.000 1.115 289 F HN -0.196 nan 8.300 nan 0.000 0.599 290 L N 0.799 121.816 121.223 -0.343 0.000 1.973 290 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 290 L C 2.243 179.000 176.870 -0.188 0.000 1.073 290 L CA 2.021 56.596 54.840 -0.442 0.000 0.746 290 L CB -0.981 40.577 42.059 -0.836 0.000 0.891 290 L HN 0.152 nan 8.230 nan 0.000 0.433 291 E N -0.579 119.513 120.200 -0.181 0.000 2.114 291 E HA -0.235 4.114 4.350 -0.000 0.000 0.199 291 E C -0.553 176.064 176.600 0.029 0.000 1.008 291 E CA 2.053 58.434 56.400 -0.033 0.000 0.810 291 E CB -0.815 28.930 29.700 0.075 0.000 0.739 291 E HN 0.432 nan 8.360 nan 0.000 0.456 292 P HA -0.168 nan 4.420 nan 0.000 0.215 292 P C 1.406 178.756 177.300 0.082 0.000 1.157 292 P CA 1.837 64.934 63.100 -0.005 0.000 0.868 292 P CB -0.077 31.576 31.700 -0.079 0.000 0.788 293 V N -3.984 116.011 119.914 0.135 0.000 3.510 293 V HA -0.024 4.096 4.120 -0.000 0.000 0.270 293 V C 1.616 177.934 176.094 0.374 0.000 1.201 293 V CA 1.182 63.627 62.300 0.242 0.000 1.166 293 V CB -1.091 30.888 31.823 0.260 0.000 0.825 293 V HN -0.071 nan 8.190 nan 0.000 0.484 294 V N 1.142 121.207 119.914 0.253 0.000 2.788 294 V HA 0.162 4.282 4.120 -0.000 0.000 0.241 294 V C 2.500 178.728 176.094 0.224 0.000 1.083 294 V CA 1.564 64.049 62.300 0.308 0.000 1.103 294 V CB -0.145 31.799 31.823 0.202 0.000 0.800 294 V HN 0.710 nan 8.190 nan 0.000 0.476 295 R N -0.052 120.549 120.500 0.169 0.000 2.453 295 R HA 0.442 4.782 4.340 -0.000 0.000 0.233 295 R C 1.434 177.801 176.300 0.112 0.000 0.895 295 R CA 1.075 57.259 56.100 0.140 0.000 1.028 295 R CB 1.068 31.457 30.300 0.149 0.000 1.255 295 R HN 0.393 nan 8.270 nan 0.000 0.571 296 G N 0.424 109.287 108.800 0.104 0.000 2.316 296 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.203 296 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.203 296 G C -0.581 174.401 174.900 0.137 0.000 0.999 296 G CA 0.143 45.303 45.100 0.100 0.000 0.649 296 G HN 0.456 nan 8.290 nan 0.000 0.489 297 D N -1.016 119.435 120.400 0.085 0.000 2.596 297 D HA 0.592 5.232 4.640 -0.000 0.000 0.234 297 D C 0.098 176.367 176.300 -0.050 0.000 1.181 297 D CA -0.712 53.297 54.000 0.015 0.000 0.856 297 D CB 0.919 41.759 40.800 0.066 0.000 1.498 297 D HN 0.019 nan 8.370 nan 0.000 0.446 298 Y N 0.519 120.825 120.300 0.010 0.000 2.469 298 Y HA 0.189 4.739 4.550 -0.000 0.000 0.353 298 Y C -1.307 174.598 175.900 0.008 0.000 1.269 298 Y CA -0.538 57.559 58.100 -0.004 0.000 1.504 298 Y CB -0.303 38.089 38.460 -0.114 0.000 1.369 298 Y HN 0.130 nan 8.280 nan 0.000 0.654 299 P HA 0.008 nan 4.420 nan 0.000 0.280 299 P C 0.473 177.873 177.300 0.166 0.000 1.244 299 P CA -0.104 63.106 63.100 0.185 0.000 0.784 299 P CB 0.576 32.389 31.700 0.188 0.000 0.913 300 F N 3.232 123.212 119.950 0.050 0.000 2.063 300 F HA -0.391 4.136 4.527 -0.000 0.000 0.297 300 F C 2.506 178.302 175.800 -0.007 0.000 1.099 300 F CA 2.981 60.993 58.000 0.020 0.000 1.220 300 F CB -0.491 38.525 39.000 0.028 0.000 0.972 300 F HN 0.396 nan 8.300 nan 0.000 0.487 301 S N 0.402 116.316 115.700 0.357 0.000 2.365 301 S HA -0.345 4.125 4.470 -0.000 0.000 0.225 301 S C 1.904 176.544 174.600 0.066 0.000 1.039 301 S CA 1.902 60.231 58.200 0.216 0.000 1.033 301 S CB -0.909 62.379 63.200 0.146 0.000 0.887 301 S HN 0.568 nan 8.310 nan 0.000 0.447 302 M N 0.900 120.492 119.600 -0.012 0.000 2.132 302 M HA 0.032 4.512 4.480 -0.000 0.000 0.263 302 M C 2.714 178.860 176.300 -0.255 0.000 1.065 302 M CA 1.301 56.504 55.300 -0.161 0.000 1.122 302 M CB -0.398 32.060 32.600 -0.237 0.000 1.365 302 M HN 0.243 nan 8.290 nan 0.000 0.411 303 R N 0.157 120.507 120.500 -0.250 0.000 2.241 303 R HA -0.094 4.246 4.340 -0.000 0.000 0.224 303 R C 2.329 178.472 176.300 -0.261 0.000 1.101 303 R CA 1.710 57.609 56.100 -0.335 0.000 0.995 303 R CB -0.259 29.814 30.300 -0.379 0.000 0.870 303 R HN 0.497 nan 8.270 nan 0.000 0.463 304 S N -0.763 114.838 115.700 -0.166 0.000 2.475 304 S HA 0.087 4.557 4.470 -0.000 0.000 0.224 304 S C 1.866 176.426 174.600 -0.065 0.000 1.042 304 S CA -0.090 58.062 58.200 -0.080 0.000 0.935 304 S CB 0.060 63.304 63.200 0.075 0.000 0.801 304 S HN 0.152 nan 8.310 nan 0.000 0.509 305 L N 0.676 121.860 121.223 -0.065 0.000 2.298 305 L HA 0.401 4.741 4.340 -0.000 0.000 0.209 305 L C 2.760 179.594 176.870 -0.060 0.000 1.084 305 L CA 0.932 55.755 54.840 -0.029 0.000 0.816 305 L CB -0.277 41.815 42.059 0.055 0.000 0.967 305 L HN 0.475 nan 8.230 nan 0.000 0.460 306 A N -1.217 121.488 122.820 -0.192 0.000 2.169 306 A HA 0.090 4.410 4.320 -0.000 0.000 0.210 306 A C 1.207 178.602 177.584 -0.314 0.000 1.168 306 A CA -0.167 51.676 52.037 -0.323 0.000 0.813 306 A CB 0.083 18.687 19.000 -0.661 0.000 0.861 306 A HN 0.237 nan 8.150 nan 0.000 0.481 307 R N 0.189 120.536 120.500 -0.255 0.000 3.812 307 R HA -0.269 4.071 4.340 -0.000 0.000 0.448 307 R C 1.515 177.703 176.300 -0.186 0.000 0.241 307 R CA 2.028 58.017 56.100 -0.185 0.000 1.418 307 R CB -1.656 28.579 30.300 -0.108 0.000 0.951 307 R HN 0.721 nan 8.270 nan 0.000 0.584 308 E N 2.642 122.778 120.200 -0.107 0.000 2.150 308 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 308 E C 1.744 178.263 176.600 -0.136 0.000 0.985 308 E CA 1.416 57.784 56.400 -0.053 0.000 0.814 308 E CB -0.295 29.384 29.700 -0.035 0.000 0.752 308 E HN 0.511 nan 8.360 nan 0.000 0.466 309 R N 0.135 120.502 120.500 -0.221 0.000 2.341 309 R HA 0.019 4.359 4.340 -0.000 0.000 0.213 309 R C 0.364 176.394 176.300 -0.451 0.000 1.082 309 R CA 0.270 56.206 56.100 -0.274 0.000 1.017 309 R CB -0.206 29.931 30.300 -0.271 0.000 0.860 309 R HN 0.107 nan 8.270 nan 0.000 0.473 310 L N 1.676 122.561 121.223 -0.563 0.000 2.297 310 L HA 0.372 4.712 4.340 -0.000 0.000 0.277 310 L C -2.443 174.079 176.870 -0.580 0.000 1.040 310 L CA -2.549 51.854 54.840 -0.727 0.000 0.867 310 L CB 1.184 42.661 42.059 -0.970 0.000 1.244 310 L HN -0.231 nan 8.230 nan 0.000 0.433 311 P HA 0.018 nan 4.420 nan 0.000 0.270 311 P C -0.897 176.188 177.300 -0.358 0.000 1.216 311 P CA 0.417 63.292 63.100 -0.376 0.000 0.788 311 P CB 0.348 31.493 31.700 -0.924 0.000 0.883 312 F N -0.223 119.623 119.950 -0.173 0.000 2.461 312 F HA 0.572 5.099 4.527 -0.000 0.000 0.337 312 F C 0.400 176.243 175.800 0.071 0.000 1.079 312 F CA -0.206 57.735 58.000 -0.098 0.000 1.032 312 F CB 0.585 39.568 39.000 -0.028 0.000 1.327 312 F HN 0.140 nan 8.300 nan 0.000 0.491 313 F N 0.141 120.310 119.950 0.364 0.000 2.563 313 F HA 0.428 4.955 4.527 0.000 0.000 0.316 313 F C -0.283 175.614 175.800 0.161 0.000 1.076 313 F CA -1.389 56.740 58.000 0.216 0.000 0.921 313 F CB 1.916 40.987 39.000 0.118 0.000 1.209 313 F HN 0.123 nan 8.300 nan 0.000 0.462 314 K N 1.714 122.305 120.400 0.318 0.000 2.237 314 K HA 0.083 4.403 4.320 -0.000 0.000 0.270 314 K C 0.142 176.828 176.600 0.144 0.000 1.015 314 K CA -0.552 55.845 56.287 0.183 0.000 0.949 314 K CB 0.865 33.440 32.500 0.126 0.000 0.976 314 K HN 0.591 nan 8.250 nan 0.000 0.472 315 D N 2.222 122.690 120.400 0.113 0.000 2.271 315 D HA -0.190 4.450 4.640 -0.000 0.000 0.207 315 D C 1.159 177.490 176.300 0.052 0.000 0.983 315 D CA 1.416 55.468 54.000 0.086 0.000 0.878 315 D CB 0.285 41.126 40.800 0.069 0.000 0.920 315 D HN 0.673 nan 8.370 nan 0.000 0.479 316 E N 0.255 120.480 120.200 0.040 0.000 2.476 316 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 316 E C 1.211 177.802 176.600 -0.014 0.000 1.064 316 E CA 0.168 56.577 56.400 0.015 0.000 0.866 316 E CB 0.160 29.872 29.700 0.019 0.000 0.952 316 E HN 0.306 nan 8.360 nan 0.000 0.492 317 Q N 0.439 120.221 119.800 -0.030 0.000 2.477 317 Q HA 0.158 4.498 4.340 -0.000 0.000 0.252 317 Q C 1.475 177.371 176.000 -0.174 0.000 0.869 317 Q CA -0.070 55.646 55.803 -0.145 0.000 0.969 317 Q CB 0.401 29.010 28.738 -0.214 0.000 1.144 317 Q HN 0.076 nan 8.270 nan 0.000 0.577 318 K N 0.767 121.144 120.400 -0.039 0.000 2.574 318 K HA -0.080 4.240 4.320 -0.000 0.000 0.193 318 K C 1.311 177.917 176.600 0.009 0.000 1.035 318 K CA 0.621 56.924 56.287 0.028 0.000 0.982 318 K CB 0.304 32.878 32.500 0.123 0.000 0.795 318 K HN 0.120 nan 8.250 nan 0.000 0.491 319 E N 0.374 120.565 120.200 -0.016 0.000 2.175 319 E HA 0.015 4.365 4.350 -0.000 0.000 0.195 319 E C 1.245 177.829 176.600 -0.026 0.000 0.934 319 E CA 0.655 57.049 56.400 -0.010 0.000 0.870 319 E CB 0.350 30.046 29.700 -0.006 0.000 0.838 319 E HN 0.123 nan 8.360 nan 0.000 0.474 320 K N 0.562 120.934 120.400 -0.048 0.000 2.439 320 K HA 0.059 4.379 4.320 -0.000 0.000 0.197 320 K C 2.005 178.585 176.600 -0.033 0.000 1.041 320 K CA 0.389 56.647 56.287 -0.048 0.000 0.970 320 K CB 0.300 32.766 32.500 -0.057 0.000 0.773 320 K HN 0.050 nan 8.250 nan 0.000 0.479 321 L N 0.231 121.428 121.223 -0.044 0.000 2.269 321 L HA 0.153 4.493 4.340 -0.000 0.000 0.200 321 L C 0.814 177.727 176.870 0.071 0.000 1.069 321 L CA -0.265 54.581 54.840 0.011 0.000 0.804 321 L CB -0.086 41.917 42.059 -0.092 0.000 0.987 321 L HN -0.021 nan 8.230 nan 0.000 0.468 322 A N 0.769 123.615 122.820 0.044 0.000 2.540 322 A HA 0.317 4.637 4.320 -0.000 0.000 0.264 322 A C 1.320 178.923 177.584 0.032 0.000 1.080 322 A CA 0.766 52.843 52.037 0.066 0.000 0.776 322 A CB -0.887 18.143 19.000 0.050 0.000 1.011 322 A HN 0.675 nan 8.150 nan 0.000 0.514 323 G N 2.138 110.963 108.800 0.043 0.000 2.160 323 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.251 323 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.251 323 G C 0.552 175.266 174.900 -0.309 0.000 1.008 323 G CA 0.761 45.732 45.100 -0.215 0.000 0.724 323 G HN 2.222 nan 8.290 nan 0.000 0.514 324 S N -0.059 115.634 115.700 -0.013 0.000 4.069 324 S HA 0.609 5.078 4.470 -0.000 0.000 0.192 324 S C -0.012 174.730 174.600 0.237 0.000 1.441 324 S CA 0.309 58.554 58.200 0.075 0.000 0.994 324 S CB -0.662 62.642 63.200 0.174 0.000 1.456 324 S HN 1.932 nan 8.310 nan 0.000 0.458 325 Y N -1.910 118.454 120.300 0.107 0.000 2.661 325 Y HA 0.482 5.032 4.550 0.000 0.000 0.339 325 Y C -0.687 175.263 175.900 0.082 0.000 1.186 325 Y CA -1.387 56.774 58.100 0.101 0.000 1.137 325 Y CB -0.192 38.337 38.460 0.115 0.000 1.354 325 Y HN 0.094 nan 8.280 nan 0.000 0.469 326 N N 1.353 120.209 118.700 0.259 0.000 2.210 326 N HA 0.315 5.055 4.740 -0.000 0.000 0.203 326 N C -0.756 174.933 175.510 0.298 0.000 1.175 326 N CA 0.414 53.584 53.050 0.199 0.000 0.894 326 N CB 1.038 39.597 38.487 0.119 0.000 1.041 326 N HN 0.702 nan 8.380 nan 0.000 0.506 327 M N -0.898 118.904 119.600 0.336 0.000 2.471 327 M HA 0.509 4.989 4.480 -0.000 0.000 0.284 327 M C -2.155 174.257 176.300 0.187 0.000 1.203 327 M CA -0.959 54.511 55.300 0.283 0.000 0.915 327 M CB 1.962 34.748 32.600 0.310 0.000 1.734 327 M HN -0.338 nan 8.290 nan 0.000 0.485 328 L N 1.789 123.090 121.223 0.130 0.000 2.346 328 L HA 0.917 5.256 4.340 -0.000 0.000 0.274 328 L C 0.174 177.092 176.870 0.080 0.000 1.007 328 L CA -0.085 54.764 54.840 0.016 0.000 0.818 328 L CB 2.070 44.118 42.059 -0.018 0.000 1.284 328 L HN 0.966 nan 8.230 nan 0.000 0.424 329 G N 2.881 111.669 108.800 -0.021 0.000 2.335 329 G HA2 0.584 4.544 3.960 -0.000 0.000 0.316 329 G HA3 0.584 4.544 3.960 -0.000 0.000 0.316 329 G C -1.351 173.586 174.900 0.062 0.000 1.129 329 G CA -0.256 44.848 45.100 0.006 0.000 0.899 329 G HN 0.298 nan 8.290 nan 0.000 0.448 330 L N 2.357 123.656 121.223 0.126 0.000 2.333 330 L HA 0.445 4.785 4.340 -0.000 0.000 0.280 330 L C -0.680 176.288 176.870 0.162 0.000 1.004 330 L CA -1.206 53.747 54.840 0.189 0.000 0.820 330 L CB 1.727 43.918 42.059 0.220 0.000 1.247 330 L HN 0.368 nan 8.230 nan 0.000 0.416 331 N N 3.490 122.296 118.700 0.177 0.000 2.546 331 N HA 0.226 4.965 4.740 -0.000 0.000 0.238 331 N C -1.363 174.298 175.510 0.253 0.000 0.984 331 N CA -0.238 52.898 53.050 0.145 0.000 0.935 331 N CB 0.732 39.293 38.487 0.124 0.000 1.122 331 N HN 0.385 nan 8.380 nan 0.000 0.510 332 Y N 1.912 122.224 120.300 0.020 0.000 2.352 332 Y HA 0.349 4.899 4.550 -0.000 0.000 0.339 332 Y C -0.421 175.431 175.900 -0.080 0.000 0.992 332 Y CA -0.419 57.747 58.100 0.109 0.000 1.100 332 Y CB 0.788 39.355 38.460 0.177 0.000 1.192 332 Y HN 0.477 nan 8.280 nan 0.000 0.458 333 Y N 1.566 121.600 120.300 -0.443 0.000 2.784 333 Y HA 0.256 4.806 4.550 -0.000 0.000 0.267 333 Y C 0.929 176.643 175.900 -0.310 0.000 1.117 333 Y CA 0.553 58.532 58.100 -0.201 0.000 1.231 333 Y CB 0.892 39.361 38.460 0.016 0.000 1.441 333 Y HN 0.579 nan 8.280 nan 0.000 0.469 334 T N -1.484 112.921 114.554 -0.248 0.000 2.671 334 T HA 0.705 5.055 4.350 -0.000 0.000 0.300 334 T C -1.004 173.717 174.700 0.036 0.000 1.238 334 T CA -0.396 61.706 62.100 0.003 0.000 1.020 334 T CB 1.318 70.311 68.868 0.209 0.000 1.503 334 T HN -0.024 nan 8.240 nan 0.000 0.497 335 S N -0.234 115.567 115.700 0.168 0.000 2.732 335 S HA 0.905 5.375 4.470 -0.000 0.000 0.293 335 S C -1.325 173.213 174.600 -0.104 0.000 1.159 335 S CA -0.932 57.315 58.200 0.079 0.000 0.847 335 S CB 1.612 64.904 63.200 0.155 0.000 1.169 335 S HN 0.661 nan 8.310 nan 0.000 0.501 336 R N -0.255 120.102 120.500 -0.239 0.000 2.734 336 R HA 0.443 4.782 4.340 -0.000 0.000 0.271 336 R C -1.868 174.220 176.300 -0.353 0.000 1.021 336 R CA -0.573 55.368 56.100 -0.264 0.000 0.893 336 R CB 0.795 31.036 30.300 -0.098 0.000 1.244 336 R HN 0.569 nan 8.270 nan 0.000 0.464 337 F N 0.386 120.305 119.950 -0.051 0.000 2.408 337 F HA 0.318 4.845 4.527 -0.000 0.000 0.344 337 F C 0.604 176.408 175.800 0.006 0.000 1.112 337 F CA -0.208 57.805 58.000 0.022 0.000 1.096 337 F CB 1.737 40.842 39.000 0.175 0.000 1.129 337 F HN 0.130 nan 8.300 nan 0.000 0.486 338 S N 3.529 119.348 115.700 0.198 0.000 2.448 338 S HA 0.277 4.747 4.470 -0.000 0.000 0.320 338 S C -0.417 174.240 174.600 0.096 0.000 1.071 338 S CA -0.887 57.362 58.200 0.081 0.000 1.113 338 S CB 0.838 64.056 63.200 0.030 0.000 0.972 338 S HN 0.486 nan 8.310 nan 0.000 0.465 339 K N 2.941 123.326 120.400 -0.024 0.000 2.185 339 K HA 0.262 4.582 4.320 -0.000 0.000 0.269 339 K C -0.002 176.546 176.600 -0.087 0.000 0.987 339 K CA -0.652 55.584 56.287 -0.085 0.000 0.865 339 K CB 0.606 32.864 32.500 -0.403 0.000 1.090 339 K HN 0.549 nan 8.250 nan 0.000 0.450 340 N N 3.403 122.070 118.700 -0.055 0.000 2.395 340 N HA 0.030 4.770 4.740 -0.000 0.000 0.246 340 N C -1.032 174.413 175.510 -0.108 0.000 1.246 340 N CA 0.438 53.449 53.050 -0.064 0.000 0.879 340 N CB 0.357 38.801 38.487 -0.071 0.000 1.098 340 N HN 0.472 nan 8.380 nan 0.000 0.444 341 I N 1.913 122.422 120.570 -0.101 0.000 2.497 341 I HA 0.174 4.344 4.170 -0.000 0.000 0.284 341 I C -0.781 175.307 176.117 -0.049 0.000 1.060 341 I CA -0.848 60.344 61.300 -0.181 0.000 1.071 341 I CB 1.563 39.323 38.000 -0.400 0.000 1.216 341 I HN 0.491 nan 8.210 nan 0.000 0.442 342 D N 6.213 126.582 120.400 -0.052 0.000 2.339 342 D HA 0.343 4.983 4.640 -0.000 0.000 0.245 342 D C 0.189 176.541 176.300 0.087 0.000 1.115 342 D CA 0.013 54.014 54.000 0.001 0.000 0.917 342 D CB 1.966 42.754 40.800 -0.020 0.000 1.192 342 D HN 0.318 nan 8.370 nan 0.000 0.428 343 I N 1.437 121.995 120.570 -0.020 0.000 2.471 343 I HA 0.028 4.198 4.170 -0.000 0.000 0.286 343 I C 0.610 176.762 176.117 0.059 0.000 1.079 343 I CA 0.624 61.899 61.300 -0.042 0.000 1.398 343 I CB 0.302 38.145 38.000 -0.261 0.000 1.403 343 I HN 0.336 nan 8.210 nan 0.000 0.530 344 S N 5.389 121.179 115.700 0.149 0.000 2.633 344 S HA 0.317 4.787 4.470 -0.000 0.000 0.271 344 S C -2.495 172.178 174.600 0.121 0.000 1.112 344 S CA -1.008 57.255 58.200 0.104 0.000 0.828 344 S CB 1.446 64.696 63.200 0.084 0.000 1.086 344 S HN 0.270 nan 8.310 nan 0.000 0.461 345 P HA 0.009 nan 4.420 nan 0.000 0.222 345 P C 0.598 177.935 177.300 0.062 0.000 1.142 345 P CA 0.965 64.099 63.100 0.056 0.000 0.788 345 P CB -0.125 31.595 31.700 0.034 0.000 0.767 346 N N -2.518 116.235 118.700 0.087 0.000 2.336 346 N HA -0.011 4.729 4.740 -0.000 0.000 0.189 346 N C -0.171 175.425 175.510 0.143 0.000 1.113 346 N CA 0.306 53.409 53.050 0.087 0.000 0.858 346 N CB 0.155 38.687 38.487 0.076 0.000 0.970 346 N HN 0.262 nan 8.380 nan 0.000 0.471 347 Y N 1.180 121.497 120.300 0.028 0.000 2.425 347 Y HA 0.427 4.977 4.550 -0.000 0.000 0.344 347 Y C -0.881 175.031 175.900 0.021 0.000 0.969 347 Y CA -1.228 56.880 58.100 0.013 0.000 1.052 347 Y CB 1.481 39.961 38.460 0.033 0.000 1.215 347 Y HN -0.081 nan 8.280 nan 0.000 0.451 348 S N 5.641 120.886 115.700 -0.758 0.000 2.546 348 S HA 0.662 5.132 4.470 -0.000 0.000 0.272 348 S C -3.261 170.879 174.600 -0.767 0.000 1.140 348 S CA -1.555 56.320 58.200 -0.541 0.000 0.920 348 S CB 1.834 64.889 63.200 -0.242 0.000 1.083 348 S HN 0.431 nan 8.310 nan 0.000 0.476 349 P HA 0.255 nan 4.420 nan 0.000 0.266 349 P C 0.131 177.280 177.300 -0.252 0.000 1.195 349 P CA -0.423 62.453 63.100 -0.372 0.000 0.768 349 P CB 0.760 32.345 31.700 -0.192 0.000 0.838 350 V N 1.953 121.744 119.914 -0.205 0.000 3.359 350 V HA 0.158 4.277 4.120 -0.000 0.000 0.245 350 V C 0.657 176.686 176.094 -0.108 0.000 1.247 350 V CA 0.618 62.831 62.300 -0.146 0.000 1.145 350 V CB -0.070 31.669 31.823 -0.141 0.000 0.906 350 V HN 0.350 nan 8.190 nan 0.000 0.464 351 L N 0.860 122.019 121.223 -0.106 0.000 2.303 351 L HA 0.466 4.806 4.340 -0.000 0.000 0.266 351 L C 1.314 178.128 176.870 -0.094 0.000 1.011 351 L CA -0.559 54.224 54.840 -0.095 0.000 0.818 351 L CB 1.330 43.331 42.059 -0.095 0.000 1.326 351 L HN 0.197 nan 8.230 nan 0.000 0.435 352 N N -0.431 118.192 118.700 -0.128 0.000 2.289 352 N HA -0.181 4.559 4.740 -0.000 0.000 0.184 352 N C 1.199 176.591 175.510 -0.197 0.000 1.016 352 N CA 1.838 54.767 53.050 -0.203 0.000 0.872 352 N CB -0.546 37.596 38.487 -0.576 0.000 0.973 352 N HN 0.862 nan 8.380 nan 0.000 0.433 353 T N -2.120 112.342 114.554 -0.154 0.000 3.023 353 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 353 T C 1.029 175.683 174.700 -0.076 0.000 1.093 353 T CA 0.756 62.789 62.100 -0.112 0.000 1.129 353 T CB -0.138 68.686 68.868 -0.074 0.000 0.899 353 T HN -0.039 nan 8.240 nan 0.000 0.491 354 D N 2.049 122.403 120.400 -0.077 0.000 2.378 354 D HA -0.037 4.603 4.640 -0.000 0.000 0.222 354 D C 1.220 177.461 176.300 -0.098 0.000 0.980 354 D CA 0.524 54.478 54.000 -0.077 0.000 0.907 354 D CB -0.313 40.426 40.800 -0.102 0.000 0.899 354 D HN 0.482 nan 8.370 nan 0.000 0.527 355 D N 0.230 120.609 120.400 -0.035 0.000 2.378 355 D HA -0.003 4.637 4.640 -0.000 0.000 0.227 355 D C 1.477 177.859 176.300 0.138 0.000 1.012 355 D CA 0.173 54.209 54.000 0.060 0.000 0.905 355 D CB 0.248 41.072 40.800 0.040 0.000 0.895 355 D HN 0.160 nan 8.370 nan 0.000 0.532 356 A N -0.183 122.677 122.820 0.066 0.000 2.275 356 A HA -0.023 4.297 4.320 -0.000 0.000 0.212 356 A C 0.125 177.807 177.584 0.163 0.000 1.201 356 A CA -0.309 51.785 52.037 0.095 0.000 0.843 356 A CB -0.488 18.533 19.000 0.034 0.000 0.873 356 A HN 0.176 nan 8.150 nan 0.000 0.492 357 Y N -1.385 118.919 120.300 0.006 0.000 2.967 357 Y HA -0.125 4.425 4.550 -0.000 0.000 0.208 357 Y C 0.582 176.419 175.900 -0.105 0.000 1.214 357 Y CA 0.646 58.711 58.100 -0.058 0.000 0.915 357 Y CB -1.642 36.792 38.460 -0.043 0.000 1.218 357 Y HN 0.742 nan 8.280 nan 0.000 0.472 358 A N -0.038 122.744 122.820 -0.062 0.000 2.594 358 A HA 0.762 5.082 4.320 -0.000 0.000 0.296 358 A C -0.353 177.175 177.584 -0.093 0.000 1.056 358 A CA -0.263 51.734 52.037 -0.067 0.000 0.693 358 A CB 0.756 19.749 19.000 -0.010 0.000 1.278 358 A HN 0.605 nan 8.150 nan 0.000 0.408 359 S N 1.192 116.825 115.700 -0.112 0.000 2.593 359 S HA 0.702 5.172 4.470 -0.000 0.000 0.297 359 S C -0.848 173.705 174.600 -0.078 0.000 1.112 359 S CA -0.741 57.395 58.200 -0.106 0.000 1.043 359 S CB 1.469 64.580 63.200 -0.148 0.000 1.054 359 S HN 0.565 nan 8.310 nan 0.000 0.516 360 Q N 2.055 121.823 119.800 -0.054 0.000 2.560 360 Q HA 0.368 4.708 4.340 -0.000 0.000 0.238 360 Q C -0.497 175.501 176.000 -0.004 0.000 1.079 360 Q CA -0.261 55.526 55.803 -0.025 0.000 0.866 360 Q CB 0.619 29.342 28.738 -0.024 0.000 1.153 360 Q HN 0.659 nan 8.270 nan 0.000 0.530 361 E N 0.755 120.969 120.200 0.023 0.000 2.374 361 E HA 0.157 4.507 4.350 -0.000 0.000 0.260 361 E C 0.684 177.363 176.600 0.132 0.000 1.101 361 E CA -0.336 56.100 56.400 0.060 0.000 0.907 361 E CB 1.696 31.421 29.700 0.041 0.000 1.014 361 E HN 0.094 nan 8.360 nan 0.000 0.427 362 V N 0.829 120.783 119.914 0.067 0.000 3.212 362 V HA 0.007 4.126 4.120 -0.000 0.000 0.244 362 V C 0.314 176.450 176.094 0.071 0.000 1.151 362 V CA 0.377 62.633 62.300 -0.074 0.000 1.119 362 V CB 0.053 31.677 31.823 -0.333 0.000 0.838 362 V HN 0.450 nan 8.190 nan 0.000 0.470 363 N N 1.161 119.922 118.700 0.101 0.000 2.456 363 N HA 0.427 5.167 4.740 -0.000 0.000 0.288 363 N C 0.201 175.731 175.510 0.034 0.000 1.059 363 N CA 0.300 53.400 53.050 0.082 0.000 0.946 363 N CB 1.985 40.489 38.487 0.028 0.000 1.150 363 N HN 0.292 nan 8.380 nan 0.000 0.479 364 G N 0.903 109.555 108.800 -0.248 0.000 2.543 364 G HA2 0.219 4.179 3.960 -0.000 0.000 0.290 364 G HA3 0.219 4.179 3.960 -0.000 0.000 0.290 364 G C -1.427 173.224 174.900 -0.415 0.000 1.310 364 G CA -0.889 43.735 45.100 -0.793 0.000 1.025 364 G HN 0.335 nan 8.290 nan 0.000 0.502 365 P HA -0.031 nan 4.420 nan 0.000 0.234 365 P C 0.469 177.635 177.300 -0.224 0.000 1.167 365 P CA 1.026 63.878 63.100 -0.412 0.000 0.763 365 P CB 0.236 31.540 31.700 -0.660 0.000 0.835 366 D N -1.242 119.018 120.400 -0.234 0.000 2.339 366 D HA 0.057 4.697 4.640 -0.000 0.000 0.217 366 D C 1.485 177.739 176.300 -0.077 0.000 1.050 366 D CA 0.471 54.392 54.000 -0.131 0.000 0.856 366 D CB -0.552 40.176 40.800 -0.120 0.000 0.922 366 D HN 0.210 nan 8.370 nan 0.000 0.518 367 G N 0.659 109.415 108.800 -0.074 0.000 2.304 367 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.252 367 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.252 367 G C 0.297 175.191 174.900 -0.010 0.000 1.014 367 G CA 0.406 45.490 45.100 -0.027 0.000 0.619 367 G HN 0.480 nan 8.290 nan 0.000 0.525 368 K N 2.143 122.535 120.400 -0.014 0.000 2.154 368 K HA 0.454 4.774 4.320 -0.000 0.000 0.264 368 K C -2.227 174.407 176.600 0.057 0.000 1.008 368 K CA -1.499 54.804 56.287 0.026 0.000 0.937 368 K CB 1.264 33.786 32.500 0.037 0.000 1.002 368 K HN 0.145 nan 8.250 nan 0.000 0.469 369 P HA -0.021 nan 4.420 nan 0.000 0.271 369 P C 0.566 177.943 177.300 0.128 0.000 1.216 369 P CA 0.139 63.269 63.100 0.049 0.000 0.776 369 P CB 0.652 32.387 31.700 0.058 0.000 0.881 370 I N 0.994 121.630 120.570 0.111 0.000 2.623 370 I HA -0.114 4.056 4.170 -0.000 0.000 0.261 370 I C 0.770 176.879 176.117 -0.012 0.000 1.204 370 I CA 1.451 62.713 61.300 -0.064 0.000 1.444 370 I CB -0.328 37.299 38.000 -0.620 0.000 1.094 370 I HN 0.592 nan 8.210 nan 0.000 0.451 371 G N 0.156 109.041 108.800 0.143 0.000 2.489 371 G HA2 0.287 4.246 3.960 -0.000 0.000 0.291 371 G HA3 0.287 4.246 3.960 -0.000 0.000 0.291 371 G C -3.116 171.994 174.900 0.349 0.000 1.487 371 G CA -0.761 44.506 45.100 0.277 0.000 0.795 371 G HN -0.160 nan 8.290 nan 0.000 0.513 372 P HA 0.253 nan 4.420 nan 0.000 0.267 372 P C -2.694 174.730 177.300 0.206 0.000 1.205 372 P CA -0.823 62.418 63.100 0.235 0.000 0.765 372 P CB 0.470 32.267 31.700 0.162 0.000 0.828 373 P HA 0.160 nan 4.420 nan 0.000 0.268 373 P C 0.975 178.175 177.300 -0.165 0.000 1.204 373 P CA 0.277 63.247 63.100 -0.216 0.000 0.768 373 P CB 0.192 31.843 31.700 -0.081 0.000 0.842 374 M N 1.759 121.193 119.600 -0.277 0.000 2.495 374 M HA 0.191 4.671 4.480 -0.000 0.000 0.237 374 M C 1.334 177.502 176.300 -0.220 0.000 1.131 374 M CA 0.722 55.902 55.300 -0.199 0.000 1.032 374 M CB -0.721 31.734 32.600 -0.243 0.000 1.513 374 M HN 0.710 nan 8.290 nan 0.000 0.488 375 G N 0.816 109.480 108.800 -0.226 0.000 3.180 375 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.197 375 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.197 375 G C 0.194 174.999 174.900 -0.157 0.000 1.149 375 G CA 0.017 45.016 45.100 -0.168 0.000 0.847 375 G HN 0.530 nan 8.290 nan 0.000 0.469 376 N N 2.078 120.644 118.700 -0.224 0.000 2.448 376 N HA 0.584 5.323 4.740 -0.000 0.000 0.274 376 N C -1.038 174.428 175.510 -0.072 0.000 1.239 376 N CA -1.025 51.950 53.050 -0.125 0.000 0.982 376 N CB 0.579 38.989 38.487 -0.129 0.000 1.199 376 N HN 0.166 nan 8.380 nan 0.000 0.576 377 P HA -0.019 nan 4.420 nan 0.000 0.239 377 P C -0.035 177.473 177.300 0.347 0.000 1.184 377 P CA 0.966 64.200 63.100 0.223 0.000 0.760 377 P CB -0.151 31.722 31.700 0.288 0.000 0.884 378 W N -1.584 119.750 121.300 0.057 0.000 1.952 378 W HA 0.351 5.011 4.660 -0.000 0.000 0.236 378 W C -0.366 176.201 176.519 0.080 0.000 0.880 378 W CA -0.334 57.091 57.345 0.134 0.000 1.095 378 W CB -0.274 29.281 29.460 0.158 0.000 0.933 378 W HN -0.307 nan 8.180 nan 0.000 0.553 379 I N 2.678 122.811 120.570 -0.728 0.000 2.301 379 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 379 I C -1.159 174.651 176.117 -0.511 0.000 1.046 379 I CA -0.530 60.390 61.300 -0.632 0.000 1.282 379 I CB 0.320 37.853 38.000 -0.779 0.000 1.409 379 I HN -0.285 nan 8.210 nan 0.000 0.484 380 Y N 5.972 126.289 120.300 0.028 0.000 2.328 380 Y HA 0.356 4.906 4.550 -0.000 0.000 0.337 380 Y C 0.397 176.432 175.900 0.225 0.000 0.966 380 Y CA -0.792 57.376 58.100 0.112 0.000 1.136 380 Y CB 1.786 40.304 38.460 0.097 0.000 1.170 380 Y HN 0.508 nan 8.280 nan 0.000 0.470 381 M N 5.179 124.998 119.600 0.365 0.000 2.251 381 M HA 0.115 4.595 4.480 -0.000 0.000 0.346 381 M C -1.665 174.871 176.300 0.394 0.000 1.499 381 M CA 0.254 55.811 55.300 0.428 0.000 1.128 381 M CB 0.054 32.891 32.600 0.395 0.000 1.809 381 M HN 0.800 nan 8.290 nan 0.000 0.464 382 Y N 8.643 129.079 120.300 0.227 0.000 2.529 382 Y HA 0.368 4.918 4.550 -0.000 0.000 0.319 382 Y C -2.219 173.783 175.900 0.169 0.000 1.063 382 Y CA -1.923 56.276 58.100 0.165 0.000 1.178 382 Y CB 0.584 39.148 38.460 0.174 0.000 1.123 382 Y HN 0.573 nan 8.280 nan 0.000 0.625 383 P HA -0.214 nan 4.420 nan 0.000 0.218 383 P C 0.619 177.697 177.300 -0.370 0.000 1.146 383 P CA 1.595 64.433 63.100 -0.437 0.000 0.813 383 P CB 0.597 31.884 31.700 -0.688 0.000 0.778 384 E N 0.084 119.910 120.200 -0.624 0.000 2.153 384 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 384 E C 2.402 178.804 176.600 -0.330 0.000 0.988 384 E CA 1.474 57.538 56.400 -0.561 0.000 0.811 384 E CB -1.149 28.079 29.700 -0.787 0.000 0.746 384 E HN 0.329 nan 8.360 nan 0.000 0.466 385 G N 0.749 109.416 108.800 -0.222 0.000 2.432 385 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 385 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 385 G C 1.458 176.315 174.900 -0.071 0.000 1.135 385 G CA 0.261 45.524 45.100 0.271 0.000 0.767 385 G HN 0.212 nan 8.290 nan 0.000 0.550 386 L N 0.058 120.991 121.223 -0.484 0.000 2.093 386 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 386 L C 2.807 179.547 176.870 -0.218 0.000 1.085 386 L CA 1.922 56.338 54.840 -0.705 0.000 0.755 386 L CB -0.267 41.465 42.059 -0.545 0.000 0.904 386 L HN 0.316 nan 8.230 nan 0.000 0.435 387 K N -0.012 120.308 120.400 -0.134 0.000 2.057 387 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 387 K C 1.603 178.196 176.600 -0.012 0.000 1.049 387 K CA 1.906 58.159 56.287 -0.058 0.000 0.931 387 K CB -0.044 32.417 32.500 -0.064 0.000 0.714 387 K HN 0.259 nan 8.250 nan 0.000 0.440 388 D N 0.794 121.218 120.400 0.040 0.000 2.123 388 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 388 D C 1.857 178.172 176.300 0.025 0.000 0.992 388 D CA 1.127 55.185 54.000 0.097 0.000 0.833 388 D CB -0.311 40.669 40.800 0.300 0.000 0.954 388 D HN 0.210 nan 8.370 nan 0.000 0.455 389 L N 0.674 121.964 121.223 0.111 0.000 1.976 389 L HA -0.110 4.229 4.340 -0.000 0.000 0.209 389 L C 2.192 179.062 176.870 0.000 0.000 1.071 389 L CA 1.482 56.363 54.840 0.069 0.000 0.746 389 L CB -0.795 41.397 42.059 0.221 0.000 0.890 389 L HN 0.007 nan 8.230 nan 0.000 0.432 390 L N -1.005 120.229 121.223 0.018 0.000 2.129 390 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 390 L C 2.452 179.327 176.870 0.008 0.000 1.087 390 L CA 1.124 55.982 54.840 0.029 0.000 0.757 390 L CB -0.528 41.554 42.059 0.038 0.000 0.896 390 L HN 0.402 nan 8.230 nan 0.000 0.434 391 M N -1.184 118.403 119.600 -0.023 0.000 2.419 391 M HA -0.064 4.416 4.480 -0.000 0.000 0.264 391 M C 2.204 178.460 176.300 -0.073 0.000 1.082 391 M CA 1.409 56.686 55.300 -0.038 0.000 1.119 391 M CB -0.421 32.154 32.600 -0.041 0.000 1.398 391 M HN 0.256 nan 8.290 nan 0.000 0.453 392 I N -0.467 120.032 120.570 -0.118 0.000 2.333 392 I HA -0.234 3.936 4.170 -0.000 0.000 0.246 392 I C 2.309 178.409 176.117 -0.029 0.000 1.106 392 I CA 0.667 61.868 61.300 -0.164 0.000 1.411 392 I CB -0.226 37.577 38.000 -0.329 0.000 1.082 392 I HN 0.172 nan 8.210 nan 0.000 0.420 393 M N 0.764 120.396 119.600 0.054 0.000 2.108 393 M HA -0.233 4.247 4.480 -0.000 0.000 0.261 393 M C 2.207 178.568 176.300 0.101 0.000 1.066 393 M CA 1.702 57.092 55.300 0.151 0.000 1.107 393 M CB -1.214 31.454 32.600 0.114 0.000 1.356 393 M HN 0.194 nan 8.290 nan 0.000 0.406 394 K N 0.468 120.894 120.400 0.043 0.000 1.963 394 K HA -0.163 4.157 4.320 -0.000 0.000 0.216 394 K C 1.543 178.143 176.600 -0.000 0.000 1.045 394 K CA 1.571 57.875 56.287 0.028 0.000 0.954 394 K CB -0.168 32.339 32.500 0.012 0.000 0.732 394 K HN 0.276 nan 8.250 nan 0.000 0.442 395 N N 0.749 119.425 118.700 -0.040 0.000 2.573 395 N HA -0.120 4.620 4.740 -0.000 0.000 0.187 395 N C 1.355 176.788 175.510 -0.128 0.000 1.107 395 N CA 0.907 53.915 53.050 -0.071 0.000 0.918 395 N CB 0.300 38.742 38.487 -0.076 0.000 0.966 395 N HN 0.367 nan 8.380 nan 0.000 0.448 396 K N -0.730 119.549 120.400 -0.201 0.000 2.462 396 K HA 0.078 4.398 4.320 -0.000 0.000 0.201 396 K C -0.037 176.277 176.600 -0.476 0.000 1.268 396 K CA 0.021 56.063 56.287 -0.407 0.000 0.933 396 K CB 0.422 32.526 32.500 -0.660 0.000 1.162 396 K HN -0.080 nan 8.250 nan 0.000 0.527 397 Y N 0.379 120.680 120.300 0.002 0.000 2.756 397 Y HA 0.330 4.880 4.550 -0.000 0.000 0.300 397 Y C 0.870 176.811 175.900 0.068 0.000 1.113 397 Y CA 0.025 58.145 58.100 0.035 0.000 1.291 397 Y CB 1.129 39.601 38.460 0.020 0.000 1.175 397 Y HN 0.370 nan 8.280 nan 0.000 0.534 398 G N 0.838 109.727 108.800 0.148 0.000 2.176 398 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.253 398 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.253 398 G C 0.549 175.522 174.900 0.122 0.000 0.979 398 G CA 0.121 45.303 45.100 0.137 0.000 0.641 398 G HN 0.482 nan 8.290 nan 0.000 0.530 399 N N -0.330 118.439 118.700 0.115 0.000 2.725 399 N HA -0.126 4.613 4.740 -0.000 0.000 0.251 399 N C -1.164 174.413 175.510 0.110 0.000 1.031 399 N CA 1.392 54.498 53.050 0.094 0.000 0.720 399 N CB -0.509 38.017 38.487 0.064 0.000 0.930 399 N HN 0.636 nan 8.380 nan 0.000 0.543 400 P HA 0.287 nan 4.420 nan 0.000 0.275 400 P C -2.675 174.700 177.300 0.126 0.000 1.266 400 P CA -1.166 62.033 63.100 0.165 0.000 0.793 400 P CB 0.062 31.908 31.700 0.243 0.000 1.074 401 P HA 0.129 nan 4.420 nan 0.000 0.265 401 P C -0.387 176.959 177.300 0.075 0.000 1.222 401 P CA 0.833 63.984 63.100 0.085 0.000 0.767 401 P CB -0.062 31.728 31.700 0.151 0.000 0.801 402 I N 4.786 125.342 120.570 -0.023 0.000 2.441 402 I HA 0.310 4.480 4.170 -0.000 0.000 0.295 402 I C -0.251 175.782 176.117 -0.140 0.000 0.994 402 I CA -0.832 60.476 61.300 0.014 0.000 1.144 402 I CB 1.180 39.218 38.000 0.064 0.000 1.314 402 I HN 0.326 nan 8.210 nan 0.000 0.445 403 Y N 5.119 125.456 120.300 0.063 0.000 2.350 403 Y HA 0.385 4.934 4.550 -0.000 0.000 0.338 403 Y C 0.397 176.346 175.900 0.083 0.000 0.961 403 Y CA -0.828 57.303 58.100 0.052 0.000 1.100 403 Y CB 1.865 40.337 38.460 0.020 0.000 1.179 403 Y HN 0.259 nan 8.280 nan 0.000 0.454 404 I N 4.361 125.100 120.570 0.281 0.000 2.357 404 I HA -0.015 4.155 4.170 -0.000 0.000 0.300 404 I C 1.324 177.562 176.117 0.202 0.000 1.159 404 I CA 0.253 61.705 61.300 0.254 0.000 1.339 404 I CB -0.344 37.876 38.000 0.365 0.000 1.458 404 I HN 0.752 nan 8.210 nan 0.000 0.577 405 T N 1.939 116.533 114.554 0.066 0.000 3.085 405 T HA 0.121 4.471 4.350 -0.000 0.000 0.263 405 T C 0.617 175.291 174.700 -0.043 0.000 1.127 405 T CA 0.447 62.465 62.100 -0.137 0.000 1.103 405 T CB 0.261 68.980 68.868 -0.248 0.000 0.921 405 T HN 0.557 nan 8.240 nan 0.000 0.510 406 E N 0.638 120.836 120.200 -0.004 0.000 2.354 406 E HA 0.444 4.794 4.350 -0.000 0.000 0.283 406 E C -1.452 175.031 176.600 -0.195 0.000 0.938 406 E CA -0.722 55.675 56.400 -0.005 0.000 0.777 406 E CB 1.886 31.556 29.700 -0.051 0.000 1.222 406 E HN 0.249 nan 8.360 nan 0.000 0.423 407 N N 1.694 120.289 118.700 -0.176 0.000 2.864 407 N HA 0.432 5.172 4.740 -0.000 0.000 0.247 407 N C -1.235 174.358 175.510 0.138 0.000 1.071 407 N CA -0.021 52.897 53.050 -0.220 0.000 1.056 407 N CB 1.829 40.354 38.487 0.064 0.000 1.661 407 N HN 0.694 nan 8.380 nan 0.000 0.570 408 G N 1.603 110.520 108.800 0.195 0.000 2.327 408 G HA2 0.373 4.332 3.960 -0.000 0.000 0.291 408 G HA3 0.373 4.332 3.960 -0.000 0.000 0.291 408 G C -1.648 173.180 174.900 -0.120 0.000 1.290 408 G CA -0.400 44.813 45.100 0.187 0.000 0.857 408 G HN 0.723 nan 8.290 nan 0.000 0.520 409 I N -2.770 117.652 120.570 -0.247 0.000 3.239 409 I HA 0.964 5.134 4.170 -0.000 0.000 0.314 409 I C 0.022 175.646 176.117 -0.821 0.000 1.126 409 I CA -1.321 59.672 61.300 -0.512 0.000 0.973 409 I CB 2.416 40.039 38.000 -0.628 0.000 1.252 409 I HN 1.094 nan 8.210 nan 0.000 0.463 410 G N 1.363 109.501 108.800 -1.102 0.000 2.675 410 G HA2 0.451 4.411 3.960 -0.000 0.000 0.297 410 G HA3 0.451 4.411 3.960 -0.000 0.000 0.297 410 G C -1.477 173.122 174.900 -0.502 0.000 1.399 410 G CA -0.339 44.031 45.100 -1.218 0.000 0.981 410 G HN 0.592 nan 8.290 nan 0.000 0.519 411 D N 1.521 121.740 120.400 -0.301 0.000 2.383 411 D HA 0.188 4.828 4.640 -0.000 0.000 0.252 411 D C 0.749 176.995 176.300 -0.089 0.000 1.166 411 D CA 0.071 53.978 54.000 -0.154 0.000 0.879 411 D CB 2.048 42.798 40.800 -0.083 0.000 1.164 411 D HN 0.102 nan 8.370 nan 0.000 0.462 412 V N 2.765 122.640 119.914 -0.065 0.000 2.521 412 V HA 0.090 4.210 4.120 -0.000 0.000 0.286 412 V C 0.332 176.436 176.094 0.016 0.000 1.034 412 V CA 0.170 62.460 62.300 -0.016 0.000 1.045 412 V CB 1.034 32.851 31.823 -0.009 0.000 0.974 412 V HN 0.496 nan 8.190 nan 0.000 0.480 413 D N 3.149 123.575 120.400 0.043 0.000 2.336 413 D HA 0.454 5.094 4.640 -0.000 0.000 0.248 413 D C -0.174 176.171 176.300 0.074 0.000 1.326 413 D CA -0.210 53.826 54.000 0.061 0.000 0.973 413 D CB 1.383 42.233 40.800 0.083 0.000 1.255 413 D HN 0.726 nan 8.370 nan 0.000 0.558 414 T N -0.309 114.283 114.554 0.064 0.000 2.883 414 T HA 0.428 4.778 4.350 -0.000 0.000 0.284 414 T C 1.265 176.002 174.700 0.062 0.000 1.041 414 T CA -0.795 61.348 62.100 0.070 0.000 1.007 414 T CB 1.737 70.645 68.868 0.066 0.000 1.220 414 T HN 0.109 nan 8.240 nan 0.000 0.552 415 K N 0.408 120.846 120.400 0.063 0.000 2.026 415 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 415 K C 1.855 178.481 176.600 0.043 0.000 1.048 415 K CA 1.634 57.953 56.287 0.053 0.000 0.929 415 K CB -0.245 32.288 32.500 0.055 0.000 0.713 415 K HN 0.588 nan 8.250 nan 0.000 0.439 416 E N 0.257 120.484 120.200 0.044 0.000 2.274 416 E HA -0.035 4.315 4.350 -0.000 0.000 0.194 416 E C 0.146 176.767 176.600 0.033 0.000 0.996 416 E CA 0.835 57.258 56.400 0.037 0.000 0.840 416 E CB 0.285 30.008 29.700 0.038 0.000 0.772 416 E HN 0.114 nan 8.360 nan 0.000 0.491 417 T N 1.595 116.171 114.554 0.036 0.000 3.658 417 T HA 0.262 4.612 4.350 -0.000 0.000 0.245 417 T C -2.693 172.027 174.700 0.032 0.000 1.292 417 T CA -1.326 60.792 62.100 0.031 0.000 1.598 417 T CB 0.943 69.829 68.868 0.030 0.000 0.861 417 T HN -0.125 nan 8.240 nan 0.000 0.663 418 P HA 0.053 nan 4.420 nan 0.000 0.265 418 P C -0.407 176.910 177.300 0.028 0.000 1.187 418 P CA -0.331 62.790 63.100 0.035 0.000 0.766 418 P CB 0.637 32.355 31.700 0.030 0.000 0.820 419 L N 5.832 127.076 121.223 0.036 0.000 2.272 419 L HA 0.350 4.689 4.340 -0.000 0.000 0.284 419 L C -2.018 174.857 176.870 0.009 0.000 1.045 419 L CA -2.292 52.562 54.840 0.023 0.000 0.842 419 L CB 1.033 43.114 42.059 0.037 0.000 1.224 419 L HN 0.268 nan 8.230 nan 0.000 0.430 420 P HA -0.117 nan 4.420 nan 0.000 0.264 420 P C 0.617 177.848 177.300 -0.114 0.000 1.179 420 P CA 0.038 63.108 63.100 -0.051 0.000 0.763 420 P CB 0.823 32.493 31.700 -0.049 0.000 0.806 421 M N 1.571 121.063 119.600 -0.180 0.000 2.149 421 M HA -0.241 4.239 4.480 -0.000 0.000 0.261 421 M C 2.041 178.132 176.300 -0.349 0.000 1.064 421 M CA 2.036 57.098 55.300 -0.397 0.000 1.102 421 M CB -0.290 32.038 32.600 -0.453 0.000 1.369 421 M HN 0.461 nan 8.290 nan 0.000 0.408 422 E N 0.274 120.342 120.200 -0.220 0.000 2.023 422 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 422 E C 1.746 178.261 176.600 -0.142 0.000 1.003 422 E CA 2.177 58.477 56.400 -0.168 0.000 0.809 422 E CB -0.286 29.349 29.700 -0.108 0.000 0.755 422 E HN 0.576 nan 8.360 nan 0.000 0.449 423 A N 0.618 123.373 122.820 -0.107 0.000 1.969 423 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 423 A C 2.397 179.920 177.584 -0.101 0.000 1.169 423 A CA 1.697 53.688 52.037 -0.076 0.000 0.635 423 A CB -0.849 18.124 19.000 -0.044 0.000 0.810 423 A HN 0.437 nan 8.150 nan 0.000 0.445 424 A N -0.252 122.486 122.820 -0.136 0.000 1.972 424 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 424 A C 2.048 179.536 177.584 -0.159 0.000 1.169 424 A CA 1.376 53.337 52.037 -0.126 0.000 0.635 424 A CB -0.486 18.416 19.000 -0.162 0.000 0.810 424 A HN 0.471 nan 8.150 nan 0.000 0.446 425 L N -0.420 120.663 121.223 -0.234 0.000 2.395 425 L HA -0.010 4.330 4.340 -0.000 0.000 0.218 425 L C 0.116 176.874 176.870 -0.185 0.000 1.130 425 L CA 0.290 55.012 54.840 -0.198 0.000 0.826 425 L CB -0.283 41.640 42.059 -0.227 0.000 0.941 425 L HN 0.281 nan 8.230 nan 0.000 0.451 426 N N 1.393 119.973 118.700 -0.201 0.000 3.234 426 N HA 0.064 4.804 4.740 -0.000 0.000 0.272 426 N C -0.677 174.616 175.510 -0.362 0.000 1.254 426 N CA -0.103 52.748 53.050 -0.332 0.000 1.087 426 N CB 0.431 38.815 38.487 -0.171 0.000 1.356 426 N HN 0.165 nan 8.380 nan 0.000 0.511 427 D N 0.069 120.263 120.400 -0.342 0.000 2.713 427 D HA -0.012 4.628 4.640 -0.000 0.000 0.229 427 D C 0.708 176.881 176.300 -0.212 0.000 1.136 427 D CA -0.492 53.382 54.000 -0.210 0.000 1.010 427 D CB -0.431 40.295 40.800 -0.122 0.000 1.084 427 D HN 0.346 nan 8.370 nan 0.000 0.495 428 Y N 0.531 120.814 120.300 -0.029 0.000 2.421 428 Y HA -0.124 4.426 4.550 -0.000 0.000 0.292 428 Y C 2.486 178.367 175.900 -0.031 0.000 1.136 428 Y CA 0.692 58.769 58.100 -0.038 0.000 1.255 428 Y CB 0.108 38.545 38.460 -0.038 0.000 0.991 428 Y HN 0.149 nan 8.280 nan 0.000 0.552 429 K N 0.926 121.385 120.400 0.099 0.000 2.097 429 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 429 K C 2.337 178.968 176.600 0.052 0.000 1.050 429 K CA 1.187 57.511 56.287 0.063 0.000 0.938 429 K CB -0.052 32.458 32.500 0.017 0.000 0.718 429 K HN 0.194 nan 8.250 nan 0.000 0.442 430 R N 0.414 120.916 120.500 0.003 0.000 2.073 430 R HA -0.101 4.239 4.340 -0.000 0.000 0.229 430 R C 2.295 178.636 176.300 0.068 0.000 1.120 430 R CA 0.982 57.085 56.100 0.005 0.000 0.967 430 R CB -0.283 29.993 30.300 -0.040 0.000 0.862 430 R HN 0.191 nan 8.270 nan 0.000 0.436 431 L N 1.749 122.979 121.223 0.011 0.000 2.042 431 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 431 L C 1.713 178.521 176.870 -0.103 0.000 1.076 431 L CA 2.332 57.137 54.840 -0.058 0.000 0.749 431 L CB -0.765 41.245 42.059 -0.081 0.000 0.893 431 L HN 0.267 nan 8.230 nan 0.000 0.432 432 D N -2.190 118.203 120.400 -0.012 0.000 2.144 432 D HA -0.296 4.344 4.640 -0.000 0.000 0.200 432 D C 2.145 178.493 176.300 0.081 0.000 0.978 432 D CA 1.244 55.235 54.000 -0.016 0.000 0.833 432 D CB -0.282 40.537 40.800 0.031 0.000 0.961 432 D HN 0.497 nan 8.370 nan 0.000 0.470 433 Y N 0.597 120.922 120.300 0.043 0.000 2.200 433 Y HA -0.053 4.497 4.550 -0.000 0.000 0.290 433 Y C 1.933 177.998 175.900 0.275 0.000 1.137 433 Y CA 1.494 59.700 58.100 0.177 0.000 1.163 433 Y CB -0.164 38.380 38.460 0.140 0.000 0.988 433 Y HN 0.035 nan 8.280 nan 0.000 0.518 434 I N -0.029 120.752 120.570 0.351 0.000 2.193 434 I HA -0.314 3.856 4.170 -0.000 0.000 0.240 434 I C 2.361 178.467 176.117 -0.019 0.000 1.084 434 I CA 1.475 62.920 61.300 0.242 0.000 1.365 434 I CB -0.575 37.572 38.000 0.244 0.000 1.064 434 I HN 0.249 nan 8.210 nan 0.000 0.410 435 Q N 0.527 120.189 119.800 -0.230 0.000 2.135 435 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 435 Q C 2.368 178.275 176.000 -0.156 0.000 0.981 435 Q CA 1.502 57.084 55.803 -0.369 0.000 0.856 435 Q CB -0.195 28.183 28.738 -0.601 0.000 0.902 435 Q HN 0.466 nan 8.270 nan 0.000 0.425 436 R N -0.594 119.843 120.500 -0.106 0.000 2.092 436 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 436 R C 1.890 178.086 176.300 -0.173 0.000 1.119 436 R CA 1.259 57.281 56.100 -0.131 0.000 0.970 436 R CB -0.127 30.066 30.300 -0.179 0.000 0.864 436 R HN 0.402 nan 8.270 nan 0.000 0.440 437 H N 0.097 119.089 119.070 -0.130 0.000 2.395 437 H HA 0.025 4.581 4.556 -0.000 0.000 0.299 437 H C 1.927 177.228 175.328 -0.045 0.000 1.070 437 H CA 1.229 57.232 56.048 -0.074 0.000 1.356 437 H CB 0.024 29.770 29.762 -0.027 0.000 1.401 437 H HN 0.086 nan 8.280 nan 0.000 0.524 438 I N 0.168 120.713 120.570 -0.042 0.000 2.226 438 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 438 I C 2.508 178.783 176.117 0.262 0.000 1.100 438 I CA 0.999 62.274 61.300 -0.041 0.000 1.374 438 I CB -0.260 37.608 38.000 -0.221 0.000 1.057 438 I HN 0.318 nan 8.210 nan 0.000 0.413 439 A N 0.144 123.092 122.820 0.213 0.000 1.972 439 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 439 A C 2.316 180.014 177.584 0.189 0.000 1.169 439 A CA 2.233 54.470 52.037 0.333 0.000 0.635 439 A CB -1.000 18.165 19.000 0.274 0.000 0.810 439 A HN 0.386 nan 8.150 nan 0.000 0.446 440 T N 0.599 115.203 114.554 0.083 0.000 2.881 440 T HA -0.057 4.293 4.350 -0.000 0.000 0.270 440 T C 1.696 176.438 174.700 0.070 0.000 1.068 440 T CA 1.279 63.390 62.100 0.019 0.000 1.131 440 T CB -0.339 68.490 68.868 -0.065 0.000 0.871 440 T HN 0.406 nan 8.240 nan 0.000 0.479 441 L N 0.624 121.950 121.223 0.172 0.000 2.093 441 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 441 L C 2.834 179.783 176.870 0.131 0.000 1.085 441 L CA 0.941 55.915 54.840 0.224 0.000 0.755 441 L CB -0.530 41.761 42.059 0.387 0.000 0.904 441 L HN 0.087 nan 8.230 nan 0.000 0.435 442 K N 1.162 121.606 120.400 0.073 0.000 2.103 442 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 442 K C 1.734 178.217 176.600 -0.195 0.000 1.048 442 K CA 1.663 57.792 56.287 -0.263 0.000 0.930 442 K CB 0.020 32.312 32.500 -0.347 0.000 0.716 442 K HN 0.449 nan 8.250 nan 0.000 0.444 443 E N -0.431 119.707 120.200 -0.103 0.000 2.216 443 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 443 E C 1.944 178.505 176.600 -0.065 0.000 0.988 443 E CA 0.782 57.121 56.400 -0.103 0.000 0.834 443 E CB 0.123 29.776 29.700 -0.079 0.000 0.772 443 E HN 0.174 nan 8.360 nan 0.000 0.479 444 S N 0.732 116.417 115.700 -0.025 0.000 2.406 444 S HA -0.007 4.463 4.470 -0.000 0.000 0.228 444 S C 1.954 176.557 174.600 0.004 0.000 1.020 444 S CA 0.508 58.709 58.200 0.001 0.000 0.965 444 S CB 0.014 63.237 63.200 0.039 0.000 0.798 444 S HN 0.206 nan 8.310 nan 0.000 0.488 445 I N 1.498 122.064 120.570 -0.007 0.000 2.353 445 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 445 I C 1.580 177.671 176.117 -0.043 0.000 1.119 445 I CA 1.055 62.351 61.300 -0.007 0.000 1.417 445 I CB -0.308 37.673 38.000 -0.032 0.000 1.078 445 I HN 0.139 nan 8.210 nan 0.000 0.421 446 D N 0.706 121.056 120.400 -0.085 0.000 2.269 446 D HA -0.045 4.595 4.640 -0.000 0.000 0.208 446 D C 2.133 178.397 176.300 -0.060 0.000 0.963 446 D CA 0.889 54.835 54.000 -0.091 0.000 0.864 446 D CB 0.027 40.747 40.800 -0.134 0.000 0.936 446 D HN 0.278 nan 8.370 nan 0.000 0.505 447 L N -1.008 120.188 121.223 -0.046 0.000 2.492 447 L HA 0.169 4.509 4.340 -0.000 0.000 0.223 447 L C 1.495 178.354 176.870 -0.018 0.000 1.132 447 L CA 0.617 55.438 54.840 -0.032 0.000 0.850 447 L CB 0.259 42.300 42.059 -0.029 0.000 0.966 447 L HN 0.216 nan 8.230 nan 0.000 0.454 448 G N -1.163 107.631 108.800 -0.009 0.000 2.205 448 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.180 448 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.180 448 G C 0.374 175.286 174.900 0.020 0.000 1.004 448 G CA 0.160 45.262 45.100 0.004 0.000 0.670 448 G HN 0.214 nan 8.290 nan 0.000 0.496 449 S N -0.068 115.649 115.700 0.027 0.000 2.572 449 S HA 0.364 4.833 4.470 -0.000 0.000 0.279 449 S C 0.862 175.501 174.600 0.065 0.000 1.341 449 S CA 0.461 58.689 58.200 0.047 0.000 1.043 449 S CB 0.782 64.015 63.200 0.056 0.000 0.887 449 S HN 0.428 nan 8.310 nan 0.000 0.516 450 N N 3.108 121.848 118.700 0.067 0.000 2.575 450 N HA 0.163 4.903 4.740 -0.000 0.000 0.275 450 N C -0.698 174.840 175.510 0.047 0.000 1.202 450 N CA -0.348 52.740 53.050 0.065 0.000 0.945 450 N CB -0.205 38.318 38.487 0.061 0.000 1.247 450 N HN 0.374 nan 8.380 nan 0.000 0.510 451 V N 0.342 120.313 119.914 0.095 0.000 2.637 451 V HA 0.128 4.248 4.120 -0.000 0.000 0.296 451 V C 0.951 177.077 176.094 0.054 0.000 1.046 451 V CA 0.013 62.362 62.300 0.082 0.000 1.066 451 V CB 1.392 33.362 31.823 0.246 0.000 0.968 451 V HN 0.327 nan 8.190 nan 0.000 0.483 452 Q N 1.970 121.482 119.800 -0.481 0.000 2.127 452 Q HA 0.459 4.799 4.340 -0.000 0.000 0.222 452 Q C 0.544 175.459 176.000 -1.808 0.000 0.794 452 Q CA 0.347 55.609 55.803 -0.901 0.000 1.010 452 Q CB 1.676 29.985 28.738 -0.716 0.000 1.170 452 Q HN 1.072 nan 8.270 nan 0.000 0.479 453 G N 0.091 107.924 108.800 -1.612 0.000 2.489 453 G HA2 0.353 4.313 3.960 -0.000 0.000 0.291 453 G HA3 0.353 4.313 3.960 -0.000 0.000 0.291 453 G C -2.563 172.247 174.900 -0.151 0.000 1.487 453 G CA -0.556 43.881 45.100 -1.106 0.000 0.795 453 G HN 0.025 nan 8.290 nan 0.000 0.513 454 Y N 0.065 120.245 120.300 -0.201 0.000 2.457 454 Y HA 0.776 5.326 4.550 -0.000 0.000 0.343 454 Y C -1.916 174.013 175.900 0.048 0.000 0.994 454 Y CA -1.586 56.609 58.100 0.159 0.000 1.031 454 Y CB 1.853 40.514 38.460 0.335 0.000 1.246 454 Y HN 0.444 nan 8.280 nan 0.000 0.449 455 F N 4.608 124.284 119.950 -0.457 0.000 2.477 455 F HA 0.715 5.241 4.527 -0.000 0.000 0.335 455 F C 0.109 175.629 175.800 -0.466 0.000 1.130 455 F CA -0.928 56.891 58.000 -0.301 0.000 0.948 455 F CB 1.811 40.730 39.000 -0.135 0.000 1.154 455 F HN 0.698 nan 8.300 nan 0.000 0.439 456 A N 4.489 127.266 122.820 -0.071 0.000 2.404 456 A HA 0.103 4.423 4.320 -0.000 0.000 0.273 456 A C -0.439 177.278 177.584 0.221 0.000 1.144 456 A CA -0.490 51.589 52.037 0.069 0.000 0.806 456 A CB 0.110 19.229 19.000 0.199 0.000 1.080 456 A HN 0.920 nan 8.150 nan 0.000 0.509 457 W N 3.294 124.651 121.300 0.094 0.000 2.381 457 W HA 0.280 4.940 4.660 -0.000 0.000 0.321 457 W C -0.313 176.322 176.519 0.192 0.000 1.407 457 W CA 0.676 58.119 57.345 0.163 0.000 1.274 457 W CB 0.272 29.894 29.460 0.271 0.000 1.310 457 W HN 0.863 nan 8.180 nan 0.000 0.551 458 S N 4.874 119.991 115.700 -0.971 0.000 3.667 458 S HA -0.233 4.237 4.470 -0.000 0.000 0.640 458 S C 0.603 175.016 174.600 -0.313 0.000 0.574 458 S CA 0.281 57.916 58.200 -0.941 0.000 1.432 458 S CB -1.087 61.494 63.200 -1.032 0.000 0.904 458 S HN 0.672 nan 8.310 nan 0.000 0.972 459 L N 3.519 124.644 121.223 -0.164 0.000 2.362 459 L HA 0.204 4.543 4.340 -0.000 0.000 0.219 459 L C 0.260 177.088 176.870 -0.070 0.000 1.134 459 L CA 1.916 56.735 54.840 -0.035 0.000 0.807 459 L CB -0.294 41.801 42.059 0.060 0.000 0.927 459 L HN 0.657 nan 8.230 nan 0.000 0.447 460 L N 0.187 121.331 121.223 -0.132 0.000 2.388 460 L HA 0.406 4.746 4.340 -0.000 0.000 0.264 460 L C -0.607 176.187 176.870 -0.127 0.000 0.998 460 L CA -1.061 53.713 54.840 -0.109 0.000 0.817 460 L CB 1.841 43.847 42.059 -0.088 0.000 1.338 460 L HN -0.178 nan 8.230 nan 0.000 0.414 461 D N 2.473 122.822 120.400 -0.085 0.000 2.424 461 D HA 0.258 4.898 4.640 -0.000 0.000 0.244 461 D C -0.520 175.757 176.300 -0.038 0.000 1.134 461 D CA 0.517 54.483 54.000 -0.056 0.000 0.881 461 D CB 0.681 41.411 40.800 -0.116 0.000 1.191 461 D HN 0.713 nan 8.370 nan 0.000 0.445 462 N N -0.037 118.672 118.700 0.014 0.000 3.339 462 N HA 0.145 4.885 4.740 -0.000 0.000 0.275 462 N C -0.982 174.545 175.510 0.028 0.000 1.514 462 N CA -0.807 52.273 53.050 0.050 0.000 0.879 462 N CB 0.486 38.927 38.487 -0.077 0.000 1.557 462 N HN 0.170 nan 8.380 nan 0.000 0.524 463 F N 1.149 120.930 119.950 -0.282 0.000 2.572 463 F HA 0.151 4.678 4.527 -0.000 0.000 0.370 463 F C 0.400 175.802 175.800 -0.663 0.000 1.103 463 F CA 0.341 57.917 58.000 -0.707 0.000 1.286 463 F CB 0.514 39.031 39.000 -0.806 0.000 1.105 463 F HN 0.364 nan 8.300 nan 0.000 0.583 464 E N 6.723 126.176 120.200 -1.245 0.000 3.582 464 E HA 0.078 4.427 4.350 -0.000 0.000 0.217 464 E C -0.346 175.707 176.600 -0.911 0.000 1.092 464 E CA -0.198 55.678 56.400 -0.873 0.000 1.365 464 E CB -0.238 29.245 29.700 -0.361 0.000 1.278 464 E HN 0.818 nan 8.360 nan 0.000 0.439 465 W N 0.126 120.832 121.300 -0.990 0.000 1.582 465 W HA -0.429 4.231 4.660 -0.000 0.000 0.258 465 W C 1.531 177.869 176.519 -0.301 0.000 0.943 465 W CA 0.931 57.937 57.345 -0.564 0.000 0.943 465 W CB -1.828 27.410 29.460 -0.370 0.000 0.885 465 W HN 0.432 nan 8.180 nan 0.000 0.566 466 F N -0.190 120.057 119.950 0.494 0.000 2.411 466 F HA 0.080 4.607 4.527 -0.000 0.000 0.299 466 F C 1.745 177.632 175.800 0.145 0.000 1.077 466 F CA 1.331 59.551 58.000 0.367 0.000 1.439 466 F CB -1.508 37.713 39.000 0.368 0.000 1.085 466 F HN 0.268 nan 8.300 nan 0.000 0.564 467 A N 0.440 122.954 122.820 -0.511 0.000 2.251 467 A HA 0.487 4.807 4.320 -0.000 0.000 0.209 467 A C 2.017 179.425 177.584 -0.294 0.000 1.187 467 A CA 0.595 52.418 52.037 -0.357 0.000 0.823 467 A CB -1.327 17.439 19.000 -0.389 0.000 0.846 467 A HN 0.878 nan 8.150 nan 0.000 0.486 468 G N -0.164 108.322 108.800 -0.523 0.000 2.634 468 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.309 468 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.309 468 G C 0.198 174.710 174.900 -0.647 0.000 1.265 468 G CA 0.810 45.556 45.100 -0.590 0.000 0.998 468 G HN 0.575 nan 8.290 nan 0.000 0.551 469 F N 2.112 122.059 119.950 -0.006 0.000 2.750 469 F HA 0.350 4.877 4.527 -0.000 0.000 0.297 469 F C 2.359 178.167 175.800 0.012 0.000 1.138 469 F CA 0.811 58.818 58.000 0.011 0.000 1.346 469 F CB 0.435 39.469 39.000 0.058 0.000 0.965 469 F HN 0.540 nan 8.300 nan 0.000 0.514 470 T N -3.551 111.068 114.554 0.108 0.000 3.088 470 T HA 0.129 4.479 4.350 -0.000 0.000 0.259 470 T C 0.495 175.242 174.700 0.078 0.000 1.122 470 T CA 0.387 62.544 62.100 0.095 0.000 1.095 470 T CB -0.090 68.821 68.868 0.072 0.000 0.930 470 T HN 0.227 nan 8.240 nan 0.000 0.508 471 E N 0.709 120.958 120.200 0.082 0.000 2.256 471 E HA 0.468 4.818 4.350 -0.000 0.000 0.268 471 E C -1.011 175.664 176.600 0.124 0.000 0.877 471 E CA -0.788 55.660 56.400 0.080 0.000 0.757 471 E CB 2.068 31.845 29.700 0.128 0.000 1.183 471 E HN 0.194 nan 8.360 nan 0.000 0.418 472 R N 2.492 123.026 120.500 0.057 0.000 2.239 472 R HA 0.234 4.573 4.340 -0.000 0.000 0.332 472 R C -0.292 176.025 176.300 0.028 0.000 0.988 472 R CA -0.227 55.918 56.100 0.076 0.000 0.859 472 R CB 0.594 30.941 30.300 0.078 0.000 1.148 472 R HN 0.613 nan 8.270 nan 0.000 0.482 473 Y N 0.537 120.830 120.300 -0.012 0.000 2.457 473 Y HA 0.168 4.718 4.550 -0.000 0.000 0.263 473 Y C 1.628 177.476 175.900 -0.086 0.000 1.164 473 Y CA -0.055 58.036 58.100 -0.015 0.000 1.274 473 Y CB 0.805 39.287 38.460 0.037 0.000 1.097 473 Y HN 0.660 nan 8.280 nan 0.000 0.523 474 G N 0.555 109.378 108.800 0.039 0.000 2.572 474 G HA2 0.300 4.260 3.960 -0.000 0.000 0.261 474 G HA3 0.300 4.260 3.960 -0.000 0.000 0.261 474 G C 0.933 175.849 174.900 0.027 0.000 1.197 474 G CA -0.307 44.787 45.100 -0.010 0.000 0.870 474 G HN 0.415 nan 8.290 nan 0.000 0.548 475 I N -2.051 118.534 120.570 0.025 0.000 3.968 475 I HA 0.355 4.525 4.170 -0.000 0.000 0.328 475 I C -0.363 175.784 176.117 0.050 0.000 1.290 475 I CA -0.093 61.236 61.300 0.047 0.000 1.163 475 I CB 0.337 38.376 38.000 0.064 0.000 1.024 475 I HN 0.017 nan 8.210 nan 0.000 0.413 476 V N 1.529 121.470 119.914 0.044 0.000 2.483 476 V HA 0.296 4.416 4.120 -0.000 0.000 0.297 476 V C -0.960 175.194 176.094 0.102 0.000 1.027 476 V CA -0.680 61.656 62.300 0.061 0.000 0.855 476 V CB 1.688 33.513 31.823 0.003 0.000 0.995 476 V HN 0.203 nan 8.190 nan 0.000 0.424 477 Y N 5.100 125.429 120.300 0.049 0.000 2.425 477 Y HA 0.470 5.019 4.550 -0.000 0.000 0.331 477 Y C -0.068 175.881 175.900 0.082 0.000 1.157 477 Y CA 0.177 58.327 58.100 0.083 0.000 1.372 477 Y CB 1.216 39.764 38.460 0.146 0.000 1.253 477 Y HN 0.387 nan 8.280 nan 0.000 0.536 478 V N 6.419 126.022 119.914 -0.518 0.000 2.417 478 V HA 0.143 4.263 4.120 -0.000 0.000 0.291 478 V C -0.701 175.080 176.094 -0.522 0.000 1.024 478 V CA -0.924 61.153 62.300 -0.372 0.000 0.861 478 V CB 1.527 33.202 31.823 -0.247 0.000 0.985 478 V HN 0.675 nan 8.190 nan 0.000 0.436 479 D N 4.025 124.322 120.400 -0.171 0.000 2.494 479 D HA 0.248 4.887 4.640 -0.000 0.000 0.217 479 D C 1.286 177.541 176.300 -0.075 0.000 1.153 479 D CA -0.129 53.857 54.000 -0.023 0.000 0.954 479 D CB 0.560 41.518 40.800 0.263 0.000 1.034 479 D HN 0.392 nan 8.370 nan 0.000 0.518 480 R N 1.771 122.178 120.500 -0.154 0.000 2.148 480 R HA -0.005 4.335 4.340 -0.000 0.000 0.227 480 R C 0.823 177.059 176.300 -0.106 0.000 1.103 480 R CA 0.770 56.770 56.100 -0.167 0.000 0.983 480 R CB 0.069 30.189 30.300 -0.300 0.000 0.874 480 R HN 0.394 nan 8.270 nan 0.000 0.451 481 N N 0.420 119.082 118.700 -0.064 0.000 2.375 481 N HA -0.014 4.726 4.740 -0.000 0.000 0.220 481 N C 0.002 175.514 175.510 0.002 0.000 1.170 481 N CA -0.233 52.799 53.050 -0.029 0.000 0.833 481 N CB 0.194 38.675 38.487 -0.010 0.000 1.069 481 N HN 0.188 nan 8.380 nan 0.000 0.479 482 N N -0.699 118.003 118.700 0.003 0.000 2.829 482 N HA 0.209 4.949 4.740 -0.000 0.000 0.198 482 N C -1.003 174.507 175.510 0.000 0.000 1.697 482 N CA -0.485 52.579 53.050 0.023 0.000 1.137 482 N CB 0.699 39.228 38.487 0.070 0.000 2.368 482 N HN -0.196 nan 8.380 nan 0.000 0.325 483 N N 0.201 118.899 118.700 -0.002 0.000 2.480 483 N HA 0.213 4.953 4.740 -0.000 0.000 0.281 483 N C -0.969 174.522 175.510 -0.032 0.000 1.381 483 N CA 0.039 53.080 53.050 -0.015 0.000 0.903 483 N CB -0.002 38.477 38.487 -0.014 0.000 1.274 483 N HN 0.569 nan 8.380 nan 0.000 0.505 484 C N 0.444 119.716 119.300 -0.046 0.000 4.356 484 C HA -0.154 4.306 4.460 -0.000 0.000 0.296 484 C C 0.814 175.746 174.990 -0.097 0.000 1.424 484 C CA 0.426 59.399 59.018 -0.074 0.000 2.000 484 C CB -2.953 24.753 27.740 -0.055 0.000 1.262 484 C HN 0.377 nan 8.230 nan 0.000 0.789 485 T N 2.224 116.721 114.554 -0.096 0.000 2.888 485 T HA 0.295 4.644 4.350 -0.000 0.000 0.301 485 T C 0.677 175.151 174.700 -0.377 0.000 1.001 485 T CA 0.185 62.156 62.100 -0.216 0.000 1.147 485 T CB 0.400 69.155 68.868 -0.188 0.000 0.931 485 T HN 0.628 nan 8.240 nan 0.000 0.541 486 R N 2.649 122.875 120.500 -0.456 0.000 2.474 486 R HA 0.557 4.897 4.340 -0.000 0.000 0.295 486 R C -1.381 174.544 176.300 -0.626 0.000 0.980 486 R CA -0.786 55.078 56.100 -0.394 0.000 0.934 486 R CB 0.932 31.114 30.300 -0.197 0.000 1.101 486 R HN 0.563 nan 8.270 nan 0.000 0.469 487 Y N 1.055 121.413 120.300 0.097 0.000 2.421 487 Y HA 0.355 4.905 4.550 -0.000 0.000 0.339 487 Y C 0.328 176.267 175.900 0.064 0.000 0.996 487 Y CA -1.092 57.053 58.100 0.075 0.000 1.046 487 Y CB 2.220 40.732 38.460 0.086 0.000 1.226 487 Y HN 0.309 nan 8.280 nan 0.000 0.445 488 M N 3.871 123.563 119.600 0.154 0.000 2.228 488 M HA 0.220 4.700 4.480 -0.000 0.000 0.351 488 M C -0.187 176.159 176.300 0.076 0.000 1.233 488 M CA 0.205 55.558 55.300 0.088 0.000 1.129 488 M CB 0.639 33.267 32.600 0.047 0.000 1.604 488 M HN 0.646 nan 8.290 nan 0.000 0.457 489 K N 1.535 121.968 120.400 0.055 0.000 2.127 489 K HA 0.161 4.481 4.320 -0.000 0.000 0.240 489 K C 0.828 177.413 176.600 -0.025 0.000 1.024 489 K CA -0.919 55.370 56.287 0.002 0.000 0.918 489 K CB 0.683 33.186 32.500 0.006 0.000 1.108 489 K HN 0.487 nan 8.250 nan 0.000 0.485 490 E N 0.808 120.946 120.200 -0.103 0.000 2.118 490 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 490 E C 2.013 178.604 176.600 -0.014 0.000 0.992 490 E CA 1.801 58.130 56.400 -0.118 0.000 0.804 490 E CB -0.401 29.071 29.700 -0.381 0.000 0.741 490 E HN 0.686 nan 8.360 nan 0.000 0.458 491 S N 1.352 117.042 115.700 -0.017 0.000 2.351 491 S HA -0.151 4.319 4.470 -0.000 0.000 0.220 491 S C 2.314 177.004 174.600 0.149 0.000 1.035 491 S CA 1.484 59.733 58.200 0.082 0.000 1.031 491 S CB -0.613 62.623 63.200 0.060 0.000 0.928 491 S HN 0.272 nan 8.310 nan 0.000 0.433 492 A N 2.123 124.997 122.820 0.090 0.000 2.032 492 A HA -0.132 4.188 4.320 -0.000 0.000 0.221 492 A C 2.245 179.866 177.584 0.063 0.000 1.165 492 A CA 1.789 53.871 52.037 0.074 0.000 0.645 492 A CB -0.651 18.377 19.000 0.045 0.000 0.807 492 A HN 0.666 nan 8.150 nan 0.000 0.453 493 K N -2.208 118.236 120.400 0.074 0.000 2.103 493 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 493 K C 1.772 178.426 176.600 0.090 0.000 1.052 493 K CA 1.282 57.607 56.287 0.062 0.000 0.945 493 K CB -0.216 32.320 32.500 0.060 0.000 0.722 493 K HN 0.732 nan 8.250 nan 0.000 0.443 494 W N 1.834 123.124 121.300 -0.016 0.000 2.381 494 W HA -0.088 4.572 4.660 -0.000 0.000 0.301 494 W C 1.351 177.863 176.519 -0.011 0.000 1.205 494 W CA 1.031 58.367 57.345 -0.014 0.000 1.285 494 W CB -0.223 29.218 29.460 -0.032 0.000 1.133 494 W HN -0.109 nan 8.180 nan 0.000 0.521 495 L N 1.035 122.224 121.223 -0.058 0.000 2.127 495 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 495 L C 2.616 179.354 176.870 -0.219 0.000 1.089 495 L CA 1.877 56.569 54.840 -0.245 0.000 0.757 495 L CB -0.862 41.191 42.059 -0.011 0.000 0.899 495 L HN 0.007 nan 8.230 nan 0.000 0.434 496 K N 0.264 120.582 120.400 -0.137 0.000 2.103 496 K HA -0.211 4.109 4.320 -0.000 0.000 0.204 496 K C 2.072 178.577 176.600 -0.159 0.000 1.052 496 K CA 1.267 57.487 56.287 -0.112 0.000 0.945 496 K CB 0.061 32.524 32.500 -0.062 0.000 0.722 496 K HN 0.284 nan 8.250 nan 0.000 0.443 497 E N -0.223 119.851 120.200 -0.210 0.000 2.112 497 E HA -0.168 4.181 4.350 -0.000 0.000 0.190 497 E C 1.824 178.235 176.600 -0.316 0.000 0.979 497 E CA 0.613 56.881 56.400 -0.221 0.000 0.814 497 E CB -0.141 29.451 29.700 -0.180 0.000 0.762 497 E HN 0.373 nan 8.360 nan 0.000 0.460 498 F N 1.725 121.232 119.950 -0.739 0.000 2.134 498 F HA -0.135 4.391 4.527 -0.000 0.000 0.299 498 F C 1.756 177.246 175.800 -0.516 0.000 1.097 498 F CA 1.905 59.413 58.000 -0.821 0.000 1.264 498 F CB -0.055 38.110 39.000 -1.391 0.000 1.001 498 F HN 0.033 nan 8.300 nan 0.000 0.479 499 N N -1.386 117.124 118.700 -0.316 0.000 2.333 499 N HA -0.092 4.648 4.740 -0.000 0.000 0.178 499 N C 1.404 176.790 175.510 -0.205 0.000 1.018 499 N CA 1.321 54.212 53.050 -0.264 0.000 0.882 499 N CB 0.018 38.431 38.487 -0.123 0.000 0.984 499 N HN 0.211 nan 8.380 nan 0.000 0.434 500 T N 0.720 115.165 114.554 -0.181 0.000 2.939 500 T HA 0.168 4.518 4.350 -0.000 0.000 0.254 500 T C 1.132 175.752 174.700 -0.133 0.000 1.041 500 T CA 0.227 62.249 62.100 -0.130 0.000 1.142 500 T CB -0.122 68.686 68.868 -0.101 0.000 0.874 500 T HN 0.261 nan 8.240 nan 0.000 0.452 501 A N 0.000 122.723 122.820 -0.162 0.000 2.254 501 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 501 A CA 0.000 51.955 52.037 -0.137 0.000 0.836 501 A CB 0.000 18.902 19.000 -0.164 0.000 0.831 501 A HN 0.000 nan 8.150 nan 0.000 0.486