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 3n0l_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXSLEXFDK EIFDLTNKEL ERQCEGLEXI ASENFTLPEV XEVXGSILTN DATA SEQUENCE KYAEGYPGKR YYGGCEFVDE IETLAIERCK KLFNCKFANV QPNSGSQANQ DATA SEQUENCE GVYAALINPG DKILGXDLXX XXXXXXXXXX XXXXKXYESC FYGVELDGRI DATA SEQUENCE DYEKVREIAK KEKPKLIVCG ASAYARVIDF AKFREIADEI GAYLFADIAH DATA SEQUENCE IAGLVVAGEH PSPFPYAHVV SSTTHKTLRG PRGGIIXTND EELAKKINSA DATA SEQUENCE IFPGIQGGPL XHVIAAKAVG FKFNLSDEWK VYAKQVRTNA QVLANVLXDR DATA SEQUENCE KFKLVSDGTD NHLVLXSFLD REFSGKDADL ALGNAGITAN KNTVPGEIRS DATA SEQUENCE PFITSGLRLG TPALTARGFK EKEXEIVSNY IADILDDVNN EKLQENIKQE DATA SEQUENCE LKKLASNFII YERAXF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.569 175.510 0.099 0.000 1.280 -1 N CA 0.000 53.070 53.050 0.034 0.000 0.885 -1 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 3 L N 3.319 124.555 121.223 0.022 0.000 2.046 3 L HA 0.219 4.558 4.340 -0.002 0.000 0.208 3 L C 1.041 177.900 176.870 -0.018 0.000 1.077 3 L CA 1.945 56.844 54.840 0.100 0.000 0.747 3 L CB -0.479 41.691 42.059 0.185 0.000 0.896 3 L HN 0.460 nan 8.230 nan 0.000 0.432 7 D N 1.371 121.720 120.400 -0.084 0.000 2.552 7 D HA 0.222 4.860 4.640 -0.002 0.000 0.285 7 D C 0.731 177.029 176.300 -0.003 0.000 1.206 7 D CA 0.065 53.980 54.000 -0.141 0.000 0.826 7 D CB 1.223 42.005 40.800 -0.030 0.000 1.179 7 D HN 0.125 nan 8.370 nan 0.000 0.508 8 K N 1.286 121.663 120.400 -0.038 0.000 2.103 8 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 8 K C 1.532 178.192 176.600 0.101 0.000 1.048 8 K CA 1.541 57.847 56.287 0.031 0.000 0.930 8 K CB 0.127 32.615 32.500 -0.019 0.000 0.716 8 K HN 0.361 nan 8.250 nan 0.000 0.444 9 E N -0.358 119.864 120.200 0.038 0.000 2.047 9 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 9 E C 1.758 178.393 176.600 0.057 0.000 0.987 9 E CA 1.192 57.615 56.400 0.038 0.000 0.799 9 E CB 0.023 29.724 29.700 0.002 0.000 0.752 9 E HN 0.238 nan 8.360 nan 0.000 0.449 10 I N 0.623 121.232 120.570 0.065 0.000 2.252 10 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 10 I C 2.258 178.430 176.117 0.092 0.000 1.102 10 I CA 0.965 62.305 61.300 0.067 0.000 1.385 10 I CB -1.004 37.039 38.000 0.071 0.000 1.064 10 I HN 0.207 nan 8.210 nan 0.000 0.414 11 F N 2.543 122.491 119.950 -0.002 0.000 2.095 11 F HA -0.286 4.240 4.527 -0.002 0.000 0.298 11 F C 2.208 178.003 175.800 -0.008 0.000 1.104 11 F CA 1.976 59.973 58.000 -0.004 0.000 1.232 11 F CB -0.244 38.754 39.000 -0.003 0.000 0.987 11 F HN 0.101 nan 8.300 nan 0.000 0.475 12 D N 0.425 120.894 120.400 0.115 0.000 2.144 12 D HA -0.143 4.496 4.640 -0.002 0.000 0.200 12 D C 2.436 178.697 176.300 -0.065 0.000 0.978 12 D CA 1.411 55.418 54.000 0.011 0.000 0.833 12 D CB -0.475 40.379 40.800 0.089 0.000 0.961 12 D HN 0.342 nan 8.370 nan 0.000 0.470 13 L N 0.490 121.694 121.223 -0.033 0.000 2.093 13 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 13 L C 2.439 179.271 176.870 -0.064 0.000 1.085 13 L CA 1.046 55.866 54.840 -0.033 0.000 0.755 13 L CB -0.520 41.533 42.059 -0.009 0.000 0.904 13 L HN 0.009 nan 8.230 nan 0.000 0.435 14 T N -0.630 113.863 114.554 -0.103 0.000 2.746 14 T HA -0.137 4.212 4.350 -0.002 0.000 0.267 14 T C 1.723 176.322 174.700 -0.170 0.000 1.039 14 T CA 1.282 63.306 62.100 -0.127 0.000 1.142 14 T CB -0.231 68.549 68.868 -0.147 0.000 0.866 14 T HN 0.279 nan 8.240 nan 0.000 0.444 15 N N 1.100 119.639 118.700 -0.268 0.000 2.166 15 N HA -0.026 4.713 4.740 -0.002 0.000 0.186 15 N C 1.842 177.286 175.510 -0.109 0.000 1.019 15 N CA 0.979 53.888 53.050 -0.234 0.000 0.856 15 N CB -0.143 38.152 38.487 -0.320 0.000 0.993 15 N HN 0.445 nan 8.380 nan 0.000 0.426 16 K N 0.622 120.974 120.400 -0.080 0.000 2.097 16 K HA -0.147 4.171 4.320 -0.002 0.000 0.206 16 K C 1.826 178.421 176.600 -0.009 0.000 1.049 16 K CA 0.996 57.265 56.287 -0.031 0.000 0.933 16 K CB -0.007 32.481 32.500 -0.019 0.000 0.717 16 K HN 0.081 nan 8.250 nan 0.000 0.442 17 E N 1.378 121.569 120.200 -0.015 0.000 2.106 17 E HA -0.175 4.174 4.350 -0.002 0.000 0.192 17 E C 1.784 178.410 176.600 0.042 0.000 0.984 17 E CA 0.747 57.156 56.400 0.015 0.000 0.806 17 E CB -0.171 29.534 29.700 0.008 0.000 0.750 17 E HN 0.163 nan 8.360 nan 0.000 0.458 18 L N 1.157 122.390 121.223 0.017 0.000 2.017 18 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 18 L C 2.293 179.208 176.870 0.075 0.000 1.073 18 L CA 2.518 57.391 54.840 0.055 0.000 0.745 18 L CB -0.768 41.292 42.059 0.001 0.000 0.894 18 L HN 0.325 nan 8.230 nan 0.000 0.432 19 E N -0.563 119.660 120.200 0.038 0.000 2.077 19 E HA -0.294 4.055 4.350 -0.002 0.000 0.193 19 E C 2.439 179.077 176.600 0.063 0.000 0.989 19 E CA 1.117 57.544 56.400 0.044 0.000 0.800 19 E CB -0.239 29.474 29.700 0.021 0.000 0.746 19 E HN 0.490 nan 8.360 nan 0.000 0.452 20 R N 0.167 120.705 120.500 0.063 0.000 2.091 20 R HA -0.185 4.154 4.340 -0.002 0.000 0.238 20 R C 2.349 178.717 176.300 0.114 0.000 1.136 20 R CA 1.974 58.118 56.100 0.074 0.000 0.959 20 R CB -0.063 30.274 30.300 0.062 0.000 0.856 20 R HN 0.341 nan 8.270 nan 0.000 0.437 21 Q N -0.773 119.122 119.800 0.157 0.000 2.119 21 Q HA -0.152 4.186 4.340 -0.002 0.000 0.201 21 Q C 2.343 178.468 176.000 0.208 0.000 0.972 21 Q CA 1.501 57.459 55.803 0.258 0.000 0.847 21 Q CB 0.030 29.006 28.738 0.397 0.000 0.903 21 Q HN 0.440 nan 8.270 nan 0.000 0.433 22 C N 0.756 120.139 119.300 0.138 0.000 2.466 22 C HA -0.076 4.383 4.460 -0.002 0.000 0.278 22 C C 2.278 177.325 174.990 0.095 0.000 1.288 22 C CA 0.640 59.710 59.018 0.087 0.000 1.722 22 C CB -0.562 27.222 27.740 0.074 0.000 2.017 22 C HN 0.515 nan 8.230 nan 0.000 0.488 23 E N 0.149 120.404 120.200 0.092 0.000 2.170 23 E HA 0.069 4.418 4.350 -0.002 0.000 0.191 23 E C 1.328 177.983 176.600 0.092 0.000 0.981 23 E CA 0.490 56.941 56.400 0.085 0.000 0.830 23 E CB -0.131 29.608 29.700 0.064 0.000 0.775 23 E HN 0.642 nan 8.360 nan 0.000 0.470 24 G N 0.735 109.593 108.800 0.097 0.000 2.562 24 G HA2 0.374 4.333 3.960 -0.002 0.000 0.275 24 G HA3 0.374 4.333 3.960 -0.002 0.000 0.275 24 G C -0.836 174.122 174.900 0.097 0.000 1.196 24 G CA -0.561 44.593 45.100 0.089 0.000 0.908 24 G HN -0.069 nan 8.290 nan 0.000 0.524 25 L N 1.163 122.428 121.223 0.071 0.000 2.277 25 L HA 0.426 4.764 4.340 -0.002 0.000 0.284 25 L C 0.263 177.142 176.870 0.015 0.000 1.028 25 L CA -0.662 54.198 54.840 0.033 0.000 0.835 25 L CB 0.859 42.947 42.059 0.048 0.000 1.215 25 L HN 0.524 nan 8.230 nan 0.000 0.425 29 A N 3.330 126.187 122.820 0.062 0.000 2.032 29 A HA -0.162 4.156 4.320 -0.002 0.000 0.221 29 A C 1.907 179.616 177.584 0.208 0.000 1.165 29 A CA 2.332 54.447 52.037 0.130 0.000 0.645 29 A CB -0.352 18.698 19.000 0.084 0.000 0.807 29 A HN 0.845 nan 8.150 nan 0.000 0.453 30 S N -0.932 114.868 115.700 0.167 0.000 2.577 30 S HA 0.206 4.675 4.470 -0.002 0.000 0.219 30 S C 0.251 174.910 174.600 0.098 0.000 0.962 30 S CA -0.410 57.895 58.200 0.175 0.000 0.921 30 S CB -0.012 63.322 63.200 0.224 0.000 0.789 30 S HN 0.590 nan 8.310 nan 0.000 0.497 31 E N 1.563 121.791 120.200 0.047 0.000 2.319 31 E HA 0.464 4.812 4.350 -0.002 0.000 0.268 31 E C -0.502 176.027 176.600 -0.118 0.000 1.050 31 E CA -0.510 55.878 56.400 -0.020 0.000 0.878 31 E CB 0.620 30.268 29.700 -0.085 0.000 1.066 31 E HN 0.227 nan 8.360 nan 0.000 0.406 32 N N 0.694 119.269 118.700 -0.208 0.000 3.106 32 N HA 0.322 5.061 4.740 -0.002 0.000 0.253 32 N C -1.911 173.366 175.510 -0.388 0.000 1.506 32 N CA -0.578 52.269 53.050 -0.338 0.000 0.876 32 N CB 0.935 39.238 38.487 -0.306 0.000 1.452 32 N HN 0.182 nan 8.380 nan 0.000 0.542 33 F N 0.902 120.874 119.950 0.035 0.000 2.427 33 F HA 0.358 4.884 4.527 -0.002 0.000 0.348 33 F C 0.734 176.610 175.800 0.126 0.000 1.125 33 F CA -0.368 57.723 58.000 0.153 0.000 0.989 33 F CB 1.295 40.323 39.000 0.047 0.000 1.165 33 F HN 0.105 nan 8.300 nan 0.000 0.442 34 T N 4.420 119.227 114.554 0.422 0.000 2.932 34 T HA 0.195 4.543 4.350 -0.002 0.000 0.312 34 T C 0.572 175.362 174.700 0.151 0.000 1.071 34 T CA -0.357 61.891 62.100 0.247 0.000 1.128 34 T CB 0.323 69.328 68.868 0.229 0.000 0.984 34 T HN 0.304 nan 8.240 nan 0.000 0.549 35 L N 4.655 125.867 121.223 -0.018 0.000 2.485 35 L HA 0.102 4.440 4.340 -0.002 0.000 0.275 35 L C -1.139 175.598 176.870 -0.221 0.000 1.207 35 L CA -1.643 53.105 54.840 -0.154 0.000 0.855 35 L CB 0.162 42.062 42.059 -0.265 0.000 1.114 35 L HN 0.479 nan 8.230 nan 0.000 0.485 36 P HA -0.166 nan 4.420 nan 0.000 0.216 36 P C 0.979 178.030 177.300 -0.415 0.000 1.150 36 P CA 1.159 63.818 63.100 -0.735 0.000 0.843 36 P CB 0.305 31.642 31.700 -0.604 0.000 0.787 37 E N -0.937 119.121 120.200 -0.237 0.000 2.150 37 E HA -0.047 4.302 4.350 -0.002 0.000 0.193 37 E C 0.976 177.513 176.600 -0.105 0.000 0.985 37 E CA 0.352 56.674 56.400 -0.130 0.000 0.814 37 E CB -0.736 28.901 29.700 -0.106 0.000 0.752 37 E HN 0.036 nan 8.360 nan 0.000 0.466 44 S N -0.516 115.165 115.700 -0.033 0.000 2.671 44 S HA 0.638 5.107 4.470 -0.002 0.000 0.299 44 S C 1.248 175.829 174.600 -0.033 0.000 1.116 44 S CA -0.422 57.769 58.200 -0.015 0.000 0.912 44 S CB 1.281 64.493 63.200 0.019 0.000 1.130 44 S HN 0.980 nan 8.310 nan 0.000 0.501 45 I N -0.331 120.229 120.570 -0.017 0.000 3.241 45 I HA 0.131 4.300 4.170 -0.002 0.000 0.280 45 I C 1.433 177.558 176.117 0.012 0.000 1.320 45 I CA 0.737 62.029 61.300 -0.014 0.000 1.413 45 I CB -1.180 36.813 38.000 -0.012 0.000 1.060 45 I HN 0.623 nan 8.210 nan 0.000 0.500 46 L N 0.239 121.485 121.223 0.038 0.000 2.362 46 L HA -0.120 4.219 4.340 -0.002 0.000 0.219 46 L C 2.490 179.421 176.870 0.101 0.000 1.134 46 L CA 1.402 56.289 54.840 0.079 0.000 0.807 46 L CB -0.972 41.151 42.059 0.106 0.000 0.927 46 L HN 0.411 nan 8.230 nan 0.000 0.447 47 T N -0.141 114.440 114.554 0.046 0.000 2.897 47 T HA -0.130 4.219 4.350 -0.002 0.000 0.271 47 T C 1.596 176.314 174.700 0.031 0.000 1.084 47 T CA 1.370 63.482 62.100 0.020 0.000 1.123 47 T CB -0.197 68.546 68.868 -0.208 0.000 0.865 47 T HN 0.347 nan 8.240 nan 0.000 0.496 48 N N 0.591 119.305 118.700 0.023 0.000 2.463 48 N HA 0.063 4.802 4.740 -0.002 0.000 0.181 48 N C 0.508 176.053 175.510 0.059 0.000 1.078 48 N CA 0.367 53.430 53.050 0.021 0.000 0.902 48 N CB 0.016 38.507 38.487 0.006 0.000 0.970 48 N HN 0.288 nan 8.380 nan 0.000 0.451 49 K N 0.808 121.263 120.400 0.090 0.000 2.258 49 K HA 0.095 4.413 4.320 -0.002 0.000 0.284 49 K C -1.269 175.454 176.600 0.205 0.000 1.051 49 K CA -0.423 55.939 56.287 0.125 0.000 0.923 49 K CB 0.083 32.646 32.500 0.105 0.000 1.046 49 K HN -0.131 nan 8.250 nan 0.000 0.474 50 Y N 2.980 123.319 120.300 0.066 0.000 2.404 50 Y HA 0.486 5.035 4.550 -0.003 0.000 0.344 50 Y C -0.307 175.651 175.900 0.098 0.000 0.970 50 Y CA -1.260 56.896 58.100 0.093 0.000 1.180 50 Y CB 1.001 39.568 38.460 0.179 0.000 1.138 50 Y HN 0.643 nan 8.280 nan 0.000 0.510 51 A N 5.569 128.304 122.820 -0.142 0.000 2.956 51 A HA 0.289 4.607 4.320 -0.002 0.000 0.294 51 A C 0.030 177.260 177.584 -0.591 0.000 0.993 51 A CA -0.577 51.299 52.037 -0.269 0.000 1.032 51 A CB -0.421 18.492 19.000 -0.145 0.000 1.129 51 A HN 0.771 nan 8.150 nan 0.000 0.505 52 E N 0.407 120.042 120.200 -0.941 0.000 2.502 52 E HA 0.351 4.699 4.350 -0.002 0.000 0.261 52 E C 0.946 176.710 176.600 -1.394 0.000 0.974 52 E CA 1.392 56.961 56.400 -1.385 0.000 0.936 52 E CB 0.533 29.356 29.700 -1.461 0.000 0.926 52 E HN 0.986 nan 8.360 nan 0.000 0.459 53 G N 1.742 109.437 108.800 -1.841 0.000 2.447 53 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.220 53 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.220 53 G C -1.534 172.811 174.900 -0.925 0.000 1.261 53 G CA -0.807 43.662 45.100 -1.053 0.000 1.000 53 G HN 0.410 nan 8.290 nan 0.000 0.515 54 Y N 0.023 120.221 120.300 -0.169 0.000 2.598 54 Y HA 0.623 5.171 4.550 -0.003 0.000 0.340 54 Y C -1.937 173.924 175.900 -0.064 0.000 1.038 54 Y CA -1.993 56.049 58.100 -0.097 0.000 1.100 54 Y CB 1.798 40.238 38.460 -0.032 0.000 1.281 54 Y HN 0.397 nan 8.280 nan 0.000 0.488 55 P HA 0.061 nan 4.420 nan 0.000 0.261 55 P C 0.602 177.937 177.300 0.058 0.000 1.183 55 P CA 2.060 65.195 63.100 0.059 0.000 0.761 55 P CB 0.277 32.017 31.700 0.066 0.000 0.785 56 G N 2.998 111.815 108.800 0.028 0.000 2.205 56 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.261 56 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.261 56 G C 0.159 175.084 174.900 0.041 0.000 0.980 56 G CA 0.592 45.708 45.100 0.026 0.000 0.632 56 G HN 0.686 nan 8.290 nan 0.000 0.533 57 K N -0.203 120.234 120.400 0.061 0.000 3.146 57 K HA 0.569 4.887 4.320 -0.002 0.000 0.168 57 K C 0.263 176.915 176.600 0.087 0.000 1.075 57 K CA -0.977 55.363 56.287 0.087 0.000 0.843 57 K CB 0.896 33.471 32.500 0.124 0.000 1.002 57 K HN 0.139 nan 8.250 nan 0.000 0.597 58 R N 0.446 120.970 120.500 0.039 0.000 2.549 58 R HA 0.220 4.559 4.340 -0.002 0.000 0.267 58 R C 0.270 176.649 176.300 0.131 0.000 1.045 58 R CA -0.666 55.425 56.100 -0.015 0.000 1.115 58 R CB 0.140 30.398 30.300 -0.070 0.000 1.121 58 R HN 0.277 nan 8.270 nan 0.000 0.543 59 Y N -0.174 119.948 120.300 -0.296 0.000 2.457 59 Y HA 0.017 4.566 4.550 -0.003 0.000 0.292 59 Y C 0.304 176.058 175.900 -0.243 0.000 1.125 59 Y CA 0.369 58.267 58.100 -0.337 0.000 1.254 59 Y CB -0.124 37.997 38.460 -0.565 0.000 1.012 59 Y HN 0.321 nan 8.280 nan 0.000 0.555 60 Y N -0.884 119.457 120.300 0.069 0.000 2.509 60 Y HA 0.622 5.171 4.550 -0.002 0.000 0.341 60 Y C 0.917 176.818 175.900 0.003 0.000 1.038 60 Y CA -1.975 56.141 58.100 0.027 0.000 1.089 60 Y CB 0.703 39.170 38.460 0.011 0.000 1.241 60 Y HN -0.142 nan 8.280 nan 0.000 0.468 61 G N -0.250 108.661 108.800 0.185 0.000 2.621 61 G HA2 0.423 4.382 3.960 -0.002 0.000 0.271 61 G HA3 0.423 4.382 3.960 -0.002 0.000 0.271 61 G C 0.712 175.646 174.900 0.056 0.000 1.236 61 G CA -0.197 44.949 45.100 0.078 0.000 0.958 61 G HN 1.373 nan 8.290 nan 0.000 0.512 62 G N -2.643 106.162 108.800 0.008 0.000 2.143 62 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.248 62 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.248 62 G C 0.812 175.706 174.900 -0.010 0.000 0.991 62 G CA 0.558 45.657 45.100 -0.001 0.000 0.689 62 G HN 0.932 nan 8.290 nan 0.000 0.522 63 C N 0.168 119.449 119.300 -0.032 0.000 2.780 63 C HA 0.364 4.823 4.460 -0.002 0.000 0.287 63 C C 2.216 177.142 174.990 -0.106 0.000 1.288 63 C CA 0.572 59.569 59.018 -0.034 0.000 1.713 63 C CB -0.481 27.250 27.740 -0.016 0.000 1.955 63 C HN 0.766 nan 8.230 nan 0.000 0.613 64 E N 1.140 121.189 120.200 -0.251 0.000 2.065 64 E HA -0.257 4.092 4.350 -0.002 0.000 0.201 64 E C 1.221 177.604 176.600 -0.361 0.000 1.016 64 E CA 1.997 58.141 56.400 -0.427 0.000 0.818 64 E CB -0.087 29.128 29.700 -0.809 0.000 0.749 64 E HN 0.641 nan 8.360 nan 0.000 0.453 65 F N 0.034 119.994 119.950 0.017 0.000 2.270 65 F HA -0.034 4.492 4.527 -0.002 0.000 0.295 65 F C 2.391 178.200 175.800 0.015 0.000 1.087 65 F CA 0.909 58.918 58.000 0.016 0.000 1.365 65 F CB -0.810 38.199 39.000 0.015 0.000 1.056 65 F HN 0.047 nan 8.300 nan 0.000 0.506 66 V N -2.056 117.954 119.914 0.161 0.000 2.626 66 V HA -0.160 3.959 4.120 -0.002 0.000 0.252 66 V C 1.702 177.828 176.094 0.052 0.000 1.067 66 V CA 1.913 64.269 62.300 0.093 0.000 1.081 66 V CB -0.692 31.169 31.823 0.064 0.000 0.686 66 V HN 0.080 nan 8.190 nan 0.000 0.468 67 D N 0.937 121.354 120.400 0.029 0.000 2.117 67 D HA -0.122 4.517 4.640 -0.002 0.000 0.197 67 D C 2.274 178.598 176.300 0.040 0.000 0.987 67 D CA 1.826 55.837 54.000 0.018 0.000 0.829 67 D CB -0.179 40.615 40.800 -0.009 0.000 0.961 67 D HN 0.665 nan 8.370 nan 0.000 0.460 68 E N -0.044 120.191 120.200 0.059 0.000 2.106 68 E HA -0.084 4.265 4.350 -0.002 0.000 0.192 68 E C 2.267 178.912 176.600 0.076 0.000 0.984 68 E CA 0.379 56.824 56.400 0.075 0.000 0.806 68 E CB 0.047 29.814 29.700 0.111 0.000 0.750 68 E HN 0.317 nan 8.360 nan 0.000 0.458 69 I N 1.110 121.729 120.570 0.082 0.000 2.142 69 I HA -0.270 3.899 4.170 -0.002 0.000 0.240 69 I C 2.670 178.822 176.117 0.058 0.000 1.078 69 I CA 1.261 62.600 61.300 0.066 0.000 1.343 69 I CB -0.207 37.830 38.000 0.062 0.000 1.046 69 I HN 0.121 nan 8.210 nan 0.000 0.405 70 E N 0.555 120.786 120.200 0.053 0.000 2.077 70 E HA -0.207 4.141 4.350 -0.002 0.000 0.193 70 E C 2.059 178.705 176.600 0.076 0.000 0.989 70 E CA 1.786 58.221 56.400 0.059 0.000 0.800 70 E CB 0.079 29.806 29.700 0.045 0.000 0.746 70 E HN 0.379 nan 8.360 nan 0.000 0.452 71 T N 1.411 116.005 114.554 0.067 0.000 2.720 71 T HA -0.177 4.172 4.350 -0.002 0.000 0.268 71 T C 1.692 176.432 174.700 0.067 0.000 1.037 71 T CA 1.089 63.227 62.100 0.063 0.000 1.144 71 T CB -0.253 68.645 68.868 0.049 0.000 0.864 71 T HN 0.099 nan 8.240 nan 0.000 0.444 72 L N 1.349 122.613 121.223 0.069 0.000 2.046 72 L HA 0.051 4.390 4.340 -0.002 0.000 0.208 72 L C 2.629 179.568 176.870 0.114 0.000 1.077 72 L CA 1.816 56.701 54.840 0.075 0.000 0.747 72 L CB -1.205 40.895 42.059 0.067 0.000 0.896 72 L HN 0.243 nan 8.230 nan 0.000 0.432 73 A N -0.561 122.340 122.820 0.134 0.000 1.902 73 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 73 A C 2.292 180.034 177.584 0.263 0.000 1.181 73 A CA 2.039 54.218 52.037 0.237 0.000 0.623 73 A CB -0.775 18.327 19.000 0.171 0.000 0.818 73 A HN 0.475 nan 8.150 nan 0.000 0.443 74 I N -0.494 120.169 120.570 0.155 0.000 2.252 74 I HA -0.198 3.971 4.170 -0.002 0.000 0.245 74 I C 2.443 178.590 176.117 0.049 0.000 1.102 74 I CA 1.229 62.592 61.300 0.105 0.000 1.385 74 I CB -0.298 37.750 38.000 0.081 0.000 1.064 74 I HN 0.284 nan 8.210 nan 0.000 0.414 75 E N 0.791 121.018 120.200 0.044 0.000 2.106 75 E HA -0.154 4.195 4.350 -0.002 0.000 0.192 75 E C 2.297 178.891 176.600 -0.011 0.000 0.984 75 E CA 0.990 57.392 56.400 0.004 0.000 0.806 75 E CB -0.180 29.525 29.700 0.009 0.000 0.750 75 E HN 0.483 nan 8.360 nan 0.000 0.458 76 R N 0.070 120.589 120.500 0.032 0.000 2.092 76 R HA -0.060 4.279 4.340 -0.002 0.000 0.231 76 R C 2.595 178.785 176.300 -0.184 0.000 1.119 76 R CA 1.144 57.247 56.100 0.004 0.000 0.970 76 R CB -0.616 29.780 30.300 0.160 0.000 0.864 76 R HN 0.190 nan 8.270 nan 0.000 0.440 77 C N 1.324 120.462 119.300 -0.271 0.000 2.432 77 C HA -0.094 4.364 4.460 -0.002 0.000 0.277 77 C C 2.268 177.186 174.990 -0.119 0.000 1.249 77 C CA 1.029 59.764 59.018 -0.472 0.000 1.725 77 C CB -0.535 27.017 27.740 -0.314 0.000 2.028 77 C HN 0.390 nan 8.230 nan 0.000 0.477 78 K N 0.411 120.767 120.400 -0.073 0.000 2.063 78 K HA -0.202 4.117 4.320 -0.002 0.000 0.208 78 K C 2.262 178.821 176.600 -0.069 0.000 1.048 78 K CA 1.722 57.975 56.287 -0.057 0.000 0.928 78 K CB -0.251 32.189 32.500 -0.099 0.000 0.713 78 K HN 0.519 nan 8.250 nan 0.000 0.442 79 K N 0.788 121.130 120.400 -0.096 0.000 2.057 79 K HA -0.148 4.171 4.320 -0.002 0.000 0.207 79 K C 2.092 178.608 176.600 -0.140 0.000 1.049 79 K CA 0.921 57.147 56.287 -0.101 0.000 0.931 79 K CB -0.063 32.384 32.500 -0.088 0.000 0.714 79 K HN -0.022 nan 8.250 nan 0.000 0.440 80 L N 0.210 121.293 121.223 -0.233 0.000 2.046 80 L HA -0.084 4.255 4.340 -0.002 0.000 0.208 80 L C 1.431 178.025 176.870 -0.461 0.000 1.077 80 L CA 1.743 56.335 54.840 -0.413 0.000 0.747 80 L CB -0.251 41.407 42.059 -0.669 0.000 0.896 80 L HN 0.137 nan 8.230 nan 0.000 0.432 81 F N -0.891 118.992 119.950 -0.111 0.000 2.727 81 F HA 0.228 4.754 4.527 -0.002 0.000 0.302 81 F C 1.066 176.878 175.800 0.020 0.000 1.097 81 F CA -0.233 57.766 58.000 -0.002 0.000 1.330 81 F CB -0.619 38.415 39.000 0.058 0.000 1.084 81 F HN 0.113 nan 8.300 nan 0.000 0.578 82 N N 0.937 119.670 118.700 0.055 0.000 2.686 82 N HA -0.234 4.505 4.740 -0.002 0.000 0.261 82 N C -0.660 174.793 175.510 -0.095 0.000 1.001 82 N CA 0.688 53.726 53.050 -0.020 0.000 0.764 82 N CB -1.145 37.337 38.487 -0.008 0.000 0.898 82 N HN 0.403 nan 8.380 nan 0.000 0.544 83 C N -1.511 117.704 119.300 -0.141 0.000 2.913 83 C HA 0.756 5.215 4.460 -0.002 0.000 0.322 83 C C 1.412 176.212 174.990 -0.316 0.000 1.292 83 C CA -0.995 57.816 59.018 -0.344 0.000 1.649 83 C CB 2.058 29.522 27.740 -0.459 0.000 2.139 83 C HN 0.195 nan 8.230 nan 0.000 0.475 84 K N -0.179 119.970 120.400 -0.419 0.000 2.314 84 K HA 0.397 4.715 4.320 -0.002 0.000 0.198 84 K C -0.572 175.419 176.600 -1.015 0.000 1.045 84 K CA 0.811 56.688 56.287 -0.683 0.000 0.988 84 K CB -0.184 31.850 32.500 -0.776 0.000 0.783 84 K HN 0.697 nan 8.250 nan 0.000 0.484 85 F N -0.602 119.265 119.950 -0.139 0.000 2.578 85 F HA 0.657 5.183 4.527 -0.001 0.000 0.311 85 F C -0.541 175.207 175.800 -0.087 0.000 1.094 85 F CA -1.475 56.462 58.000 -0.106 0.000 0.923 85 F CB 2.005 40.940 39.000 -0.110 0.000 1.230 85 F HN -0.251 nan 8.300 nan 0.000 0.450 86 A N 2.193 125.076 122.820 0.105 0.000 2.515 86 A HA 0.701 5.019 4.320 -0.002 0.000 0.298 86 A C -1.736 175.882 177.584 0.057 0.000 1.059 86 A CA -0.720 51.349 52.037 0.055 0.000 0.698 86 A CB 1.900 20.917 19.000 0.028 0.000 1.289 86 A HN 0.665 nan 8.150 nan 0.000 0.404 87 N N 1.471 120.200 118.700 0.048 0.000 2.442 87 N HA 0.362 5.100 4.740 -0.002 0.000 0.274 87 N C 0.023 175.595 175.510 0.102 0.000 1.002 87 N CA -0.048 53.047 53.050 0.075 0.000 0.910 87 N CB 1.991 40.506 38.487 0.047 0.000 1.244 87 N HN 0.853 nan 8.380 nan 0.000 0.492 88 V N 1.300 121.296 119.914 0.137 0.000 3.483 88 V HA 0.218 4.336 4.120 -0.002 0.000 0.301 88 V C 1.349 177.498 176.094 0.092 0.000 1.389 88 V CA 0.272 62.657 62.300 0.142 0.000 1.101 88 V CB -0.016 31.922 31.823 0.191 0.000 0.971 88 V HN 0.539 nan 8.190 nan 0.000 0.434 89 Q N 0.828 120.684 119.800 0.092 0.000 2.311 89 Q HA 0.121 4.459 4.340 -0.002 0.000 0.203 89 Q C -1.454 174.560 176.000 0.023 0.000 0.954 89 Q CA -0.016 55.809 55.803 0.037 0.000 0.885 89 Q CB -1.092 27.654 28.738 0.013 0.000 0.963 89 Q HN 0.555 nan 8.270 nan 0.000 0.471 90 P HA -0.057 nan 4.420 nan 0.000 0.262 90 P C -0.512 176.796 177.300 0.012 0.000 1.182 90 P CA 0.726 63.841 63.100 0.025 0.000 0.761 90 P CB 0.318 32.032 31.700 0.023 0.000 0.795 91 N N 0.511 119.217 118.700 0.010 0.000 2.453 91 N HA -0.057 4.682 4.740 -0.002 0.000 0.183 91 N C 0.403 175.916 175.510 0.004 0.000 1.041 91 N CA 0.541 53.592 53.050 0.001 0.000 0.900 91 N CB 0.050 38.544 38.487 0.012 0.000 0.961 91 N HN 0.506 nan 8.380 nan 0.000 0.443 92 S N -3.067 112.641 115.700 0.013 0.000 2.636 92 S HA 0.411 4.880 4.470 -0.002 0.000 0.266 92 S C 0.839 175.451 174.600 0.019 0.000 1.147 92 S CA -0.565 57.645 58.200 0.016 0.000 0.815 92 S CB 0.876 64.089 63.200 0.020 0.000 1.119 92 S HN -0.015 nan 8.310 nan 0.000 0.470 93 G N 1.216 110.027 108.800 0.019 0.000 2.442 93 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.219 93 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.219 93 G C 1.299 176.215 174.900 0.026 0.000 1.141 93 G CA 1.248 46.358 45.100 0.017 0.000 0.763 93 G HN 0.780 nan 8.290 nan 0.000 0.554 94 S N 0.344 116.066 115.700 0.037 0.000 2.368 94 S HA -0.138 4.331 4.470 -0.002 0.000 0.225 94 S C 2.434 177.055 174.600 0.036 0.000 1.030 94 S CA 1.605 59.836 58.200 0.052 0.000 0.999 94 S CB -0.228 63.011 63.200 0.065 0.000 0.844 94 S HN 0.367 nan 8.310 nan 0.000 0.459 95 Q N 1.055 120.872 119.800 0.028 0.000 2.119 95 Q HA 0.164 4.502 4.340 -0.002 0.000 0.201 95 Q C 2.312 178.305 176.000 -0.012 0.000 0.972 95 Q CA 1.297 57.111 55.803 0.019 0.000 0.847 95 Q CB -0.635 28.118 28.738 0.025 0.000 0.903 95 Q HN 0.544 nan 8.270 nan 0.000 0.433 96 A N 0.890 123.703 122.820 -0.012 0.000 1.883 96 A HA -0.255 4.064 4.320 -0.002 0.000 0.217 96 A C 1.791 179.313 177.584 -0.104 0.000 1.186 96 A CA 1.890 53.907 52.037 -0.034 0.000 0.624 96 A CB -0.671 18.329 19.000 0.000 0.000 0.822 96 A HN 0.352 nan 8.150 nan 0.000 0.444 97 N N -0.099 118.548 118.700 -0.088 0.000 2.120 97 N HA -0.151 4.588 4.740 -0.002 0.000 0.188 97 N C 1.866 177.005 175.510 -0.618 0.000 1.024 97 N CA 1.677 54.568 53.050 -0.265 0.000 0.852 97 N CB -0.586 37.835 38.487 -0.110 0.000 1.003 97 N HN 0.677 nan 8.380 nan 0.000 0.424 98 Q N -0.170 119.487 119.800 -0.238 0.000 2.135 98 Q HA -0.054 4.285 4.340 -0.002 0.000 0.204 98 Q C 2.141 178.092 176.000 -0.083 0.000 0.981 98 Q CA 1.516 57.291 55.803 -0.046 0.000 0.856 98 Q CB -0.405 28.386 28.738 0.087 0.000 0.902 98 Q HN 0.465 nan 8.270 nan 0.000 0.425 99 G N -0.007 108.716 108.800 -0.129 0.000 2.418 99 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 99 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 99 G C 1.486 176.255 174.900 -0.219 0.000 1.158 99 G CA 0.866 45.897 45.100 -0.116 0.000 0.771 99 G HN 0.223 nan 8.290 nan 0.000 0.545 100 V N 0.202 119.870 119.914 -0.411 0.000 2.307 100 V HA -0.177 3.942 4.120 -0.002 0.000 0.245 100 V C 2.498 178.328 176.094 -0.440 0.000 1.045 100 V CA 1.419 63.361 62.300 -0.598 0.000 1.024 100 V CB -0.757 30.353 31.823 -1.189 0.000 0.651 100 V HN 0.386 nan 8.190 nan 0.000 0.449 101 Y N 0.960 121.065 120.300 -0.324 0.000 2.128 101 Y HA -0.184 4.364 4.550 -0.003 0.000 0.284 101 Y C 2.599 178.387 175.900 -0.186 0.000 1.154 101 Y CA 0.925 58.826 58.100 -0.332 0.000 1.149 101 Y CB -1.539 36.678 38.460 -0.405 0.000 0.976 101 Y HN 0.213 nan 8.280 nan 0.000 0.505 102 A N -0.173 122.702 122.820 0.092 0.000 1.969 102 A HA -0.013 4.305 4.320 -0.002 0.000 0.218 102 A C 2.452 180.033 177.584 -0.005 0.000 1.169 102 A CA 1.657 53.754 52.037 0.100 0.000 0.635 102 A CB -1.005 18.046 19.000 0.084 0.000 0.810 102 A HN 0.386 nan 8.150 nan 0.000 0.445 103 A N -0.726 122.037 122.820 -0.095 0.000 1.930 103 A HA 0.210 4.528 4.320 -0.002 0.000 0.215 103 A C 2.023 179.498 177.584 -0.181 0.000 1.176 103 A CA 1.193 53.144 52.037 -0.143 0.000 0.632 103 A CB -0.287 18.592 19.000 -0.203 0.000 0.819 103 A HN 0.438 nan 8.150 nan 0.000 0.445 104 L N -0.755 120.332 121.223 -0.226 0.000 2.408 104 L HA 0.320 4.658 4.340 -0.002 0.000 0.215 104 L C 0.809 177.640 176.870 -0.064 0.000 1.081 104 L CA 0.255 54.907 54.840 -0.313 0.000 0.840 104 L CB -0.088 41.645 42.059 -0.543 0.000 1.002 104 L HN 0.561 nan 8.230 nan 0.000 0.468 105 I N -4.880 115.675 120.570 -0.025 0.000 3.343 105 I HA 0.487 4.656 4.170 -0.002 0.000 0.315 105 I C -1.228 174.951 176.117 0.103 0.000 1.153 105 I CA -1.038 60.286 61.300 0.040 0.000 0.952 105 I CB 1.948 39.938 38.000 -0.017 0.000 1.287 105 I HN -0.204 nan 8.210 nan 0.000 0.472 106 N N 1.322 120.103 118.700 0.135 0.000 2.430 106 N HA 0.518 5.257 4.740 -0.002 0.000 0.298 106 N C -2.712 172.947 175.510 0.249 0.000 1.130 106 N CA -1.521 51.624 53.050 0.157 0.000 0.894 106 N CB 1.062 39.600 38.487 0.084 0.000 1.209 106 N HN 0.388 nan 8.380 nan 0.000 0.503 107 P HA 0.020 nan 4.420 nan 0.000 0.263 107 P C 0.920 178.222 177.300 0.003 0.000 1.175 107 P CA 0.928 63.991 63.100 -0.061 0.000 0.761 107 P CB 0.290 31.924 31.700 -0.109 0.000 0.794 108 G N 1.876 110.663 108.800 -0.022 0.000 2.268 108 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.240 108 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.240 108 G C 0.197 175.149 174.900 0.086 0.000 1.010 108 G CA -0.047 45.067 45.100 0.023 0.000 0.618 108 G HN 0.515 nan 8.290 nan 0.000 0.516 109 D N 0.852 121.344 120.400 0.153 0.000 2.390 109 D HA 0.405 5.044 4.640 -0.002 0.000 0.236 109 D C 0.646 176.989 176.300 0.073 0.000 1.189 109 D CA 0.401 54.463 54.000 0.104 0.000 0.887 109 D CB 0.657 41.514 40.800 0.095 0.000 1.198 109 D HN 0.495 nan 8.370 nan 0.000 0.444 110 K N 1.311 121.719 120.400 0.012 0.000 2.156 110 K HA 0.469 4.787 4.320 -0.002 0.000 0.271 110 K C -0.801 175.754 176.600 -0.075 0.000 0.995 110 K CA -0.517 55.755 56.287 -0.026 0.000 0.890 110 K CB 0.619 33.108 32.500 -0.019 0.000 1.073 110 K HN 0.352 nan 8.250 nan 0.000 0.454 111 I N 4.753 125.241 120.570 -0.137 0.000 2.433 111 I HA 0.246 4.414 4.170 -0.002 0.000 0.292 111 I C -0.937 175.072 176.117 -0.181 0.000 1.001 111 I CA -1.247 59.949 61.300 -0.173 0.000 1.119 111 I CB 1.726 39.539 38.000 -0.312 0.000 1.289 111 I HN 0.469 nan 8.210 nan 0.000 0.438 112 L N 6.311 127.484 121.223 -0.084 0.000 2.287 112 L HA 0.866 5.204 4.340 -0.002 0.000 0.287 112 L C -0.066 176.804 176.870 -0.001 0.000 1.022 112 L CA 0.364 55.172 54.840 -0.053 0.000 0.814 112 L CB 0.931 43.046 42.059 0.093 0.000 1.217 112 L HN 0.672 nan 8.230 nan 0.000 0.420 136 E N 1.099 121.350 120.200 0.085 0.000 2.283 136 E HA 0.637 4.986 4.350 -0.002 0.000 0.278 136 E C -1.092 175.479 176.600 -0.048 0.000 1.027 136 E CA -0.225 56.184 56.400 0.015 0.000 0.843 136 E CB 0.912 30.616 29.700 0.007 0.000 1.062 136 E HN 0.552 nan 8.360 nan 0.000 0.401 137 S N 2.944 118.593 115.700 -0.086 0.000 2.473 137 S HA 0.462 4.930 4.470 -0.002 0.000 0.307 137 S C -0.692 173.696 174.600 -0.354 0.000 1.094 137 S CA -0.833 57.207 58.200 -0.266 0.000 1.070 137 S CB 0.681 63.732 63.200 -0.249 0.000 1.019 137 S HN 0.682 nan 8.310 nan 0.000 0.480 138 C N 1.465 120.447 119.300 -0.529 0.000 2.971 138 C HA 0.954 5.412 4.460 -0.002 0.000 0.310 138 C C -1.234 173.338 174.990 -0.697 0.000 1.285 138 C CA -1.170 57.602 59.018 -0.409 0.000 1.593 138 C CB -0.021 27.651 27.740 -0.113 0.000 2.076 138 C HN 0.672 nan 8.230 nan 0.000 0.472 139 F N 0.396 120.341 119.950 -0.008 0.000 2.588 139 F HA 0.709 5.234 4.527 -0.002 0.000 0.314 139 F C -0.220 175.584 175.800 0.006 0.000 1.069 139 F CA -0.612 57.342 58.000 -0.077 0.000 0.931 139 F CB 1.458 40.385 39.000 -0.120 0.000 1.260 139 F HN 0.846 nan 8.300 nan 0.000 0.465 140 Y N -0.437 119.977 120.300 0.190 0.000 2.587 140 Y HA 1.011 5.560 4.550 -0.002 0.000 0.337 140 Y C -0.098 175.845 175.900 0.073 0.000 1.065 140 Y CA -1.348 56.810 58.100 0.097 0.000 1.126 140 Y CB 1.249 39.743 38.460 0.058 0.000 1.279 140 Y HN 0.723 nan 8.280 nan 0.000 0.489 141 G N 0.072 108.986 108.800 0.191 0.000 3.183 141 G HA2 0.603 4.562 3.960 -0.002 0.000 0.247 141 G HA3 0.603 4.562 3.960 -0.002 0.000 0.247 141 G C -1.812 173.141 174.900 0.089 0.000 1.211 141 G CA -0.978 44.164 45.100 0.070 0.000 0.835 141 G HN 0.634 nan 8.290 nan 0.000 0.604 142 V N 0.695 120.637 119.914 0.047 0.000 2.769 142 V HA 0.491 4.609 4.120 -0.002 0.000 0.312 142 V C -0.538 175.576 176.094 0.034 0.000 1.061 142 V CA -0.816 61.521 62.300 0.062 0.000 0.931 142 V CB 1.828 33.725 31.823 0.123 0.000 1.010 142 V HN 0.658 nan 8.190 nan 0.000 0.433 143 E N 1.953 122.169 120.200 0.026 0.000 2.385 143 E HA 0.332 4.680 4.350 -0.002 0.000 0.254 143 E C 1.154 177.758 176.600 0.006 0.000 1.228 143 E CA -0.478 55.928 56.400 0.009 0.000 0.956 143 E CB 0.720 30.421 29.700 0.001 0.000 1.116 143 E HN 0.484 nan 8.360 nan 0.000 0.507 144 L N 0.666 121.887 121.223 -0.003 0.000 2.131 144 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 144 L C 1.580 178.442 176.870 -0.013 0.000 1.092 144 L CA 1.361 56.195 54.840 -0.011 0.000 0.759 144 L CB -0.486 41.566 42.059 -0.013 0.000 0.903 144 L HN 0.480 nan 8.230 nan 0.000 0.435 145 D N -0.143 120.252 120.400 -0.009 0.000 2.352 145 D HA -0.022 4.617 4.640 -0.002 0.000 0.232 145 D C 1.414 177.704 176.300 -0.016 0.000 1.055 145 D CA 0.758 54.751 54.000 -0.013 0.000 0.891 145 D CB -0.138 40.657 40.800 -0.009 0.000 0.897 145 D HN 0.276 nan 8.370 nan 0.000 0.529 146 G N 0.085 108.881 108.800 -0.006 0.000 2.148 146 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.254 146 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.254 146 G C 0.160 175.081 174.900 0.036 0.000 0.981 146 G CA 0.099 45.194 45.100 -0.008 0.000 0.670 146 G HN 0.521 nan 8.290 nan 0.000 0.528 147 R N -0.943 119.609 120.500 0.086 0.000 2.803 147 R HA 0.652 4.991 4.340 -0.002 0.000 0.276 147 R C 0.260 176.646 176.300 0.142 0.000 0.978 147 R CA -1.151 55.059 56.100 0.184 0.000 0.939 147 R CB 1.480 31.840 30.300 0.101 0.000 1.179 147 R HN 0.179 nan 8.270 nan 0.000 0.472 148 I N 1.556 122.188 120.570 0.103 0.000 2.618 148 I HA -0.072 4.097 4.170 -0.002 0.000 0.284 148 I C 0.338 176.244 176.117 -0.352 0.000 1.146 148 I CA 0.368 61.507 61.300 -0.268 0.000 1.425 148 I CB 0.314 37.887 38.000 -0.713 0.000 1.383 148 I HN 0.373 nan 8.210 nan 0.000 0.562 149 D N 6.425 126.662 120.400 -0.272 0.000 2.411 149 D HA 0.066 4.705 4.640 -0.002 0.000 0.225 149 D C 0.534 176.662 176.300 -0.287 0.000 1.156 149 D CA -0.101 53.788 54.000 -0.186 0.000 0.874 149 D CB 0.520 41.269 40.800 -0.085 0.000 1.034 149 D HN 0.343 nan 8.370 nan 0.000 0.502 150 Y N 1.923 122.108 120.300 -0.192 0.000 2.352 150 Y HA -0.119 4.430 4.550 -0.002 0.000 0.292 150 Y C 2.162 177.937 175.900 -0.209 0.000 1.136 150 Y CA 0.726 58.651 58.100 -0.292 0.000 1.227 150 Y CB 0.105 38.361 38.460 -0.341 0.000 0.991 150 Y HN 0.401 nan 8.280 nan 0.000 0.545 151 E N 0.895 121.087 120.200 -0.013 0.000 2.150 151 E HA -0.138 4.210 4.350 -0.002 0.000 0.193 151 E C 1.690 178.265 176.600 -0.041 0.000 0.985 151 E CA 1.309 57.694 56.400 -0.025 0.000 0.814 151 E CB -0.054 29.637 29.700 -0.014 0.000 0.752 151 E HN 0.321 nan 8.360 nan 0.000 0.466 152 K N -0.344 120.021 120.400 -0.058 0.000 2.057 152 K HA -0.046 4.273 4.320 -0.002 0.000 0.206 152 K C 2.122 178.691 176.600 -0.051 0.000 1.050 152 K CA 1.278 57.539 56.287 -0.043 0.000 0.935 152 K CB -0.135 32.343 32.500 -0.036 0.000 0.715 152 K HN 0.025 nan 8.250 nan 0.000 0.439 153 V N 1.782 121.619 119.914 -0.129 0.000 2.332 153 V HA -0.281 3.838 4.120 -0.002 0.000 0.248 153 V C 2.474 178.520 176.094 -0.080 0.000 1.055 153 V CA 1.850 64.051 62.300 -0.165 0.000 1.038 153 V CB -0.572 30.986 31.823 -0.441 0.000 0.651 153 V HN 0.345 nan 8.190 nan 0.000 0.450 154 R N 0.587 121.043 120.500 -0.073 0.000 2.091 154 R HA -0.229 4.110 4.340 -0.002 0.000 0.238 154 R C 2.422 178.717 176.300 -0.008 0.000 1.136 154 R CA 2.103 58.185 56.100 -0.031 0.000 0.959 154 R CB -0.244 30.039 30.300 -0.029 0.000 0.856 154 R HN 0.835 nan 8.270 nan 0.000 0.437 155 E N 0.038 120.233 120.200 -0.007 0.000 2.152 155 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 155 E C 2.076 178.687 176.600 0.018 0.000 0.983 155 E CA 1.067 57.470 56.400 0.005 0.000 0.818 155 E CB -0.379 29.323 29.700 0.003 0.000 0.758 155 E HN 0.416 nan 8.360 nan 0.000 0.467 156 I N 2.009 122.595 120.570 0.027 0.000 2.179 156 I HA -0.273 3.895 4.170 -0.002 0.000 0.242 156 I C 2.768 178.914 176.117 0.048 0.000 1.088 156 I CA 1.269 62.599 61.300 0.049 0.000 1.357 156 I CB -0.371 37.681 38.000 0.086 0.000 1.051 156 I HN 0.210 nan 8.210 nan 0.000 0.409 157 A N 0.715 123.563 122.820 0.046 0.000 1.908 157 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 157 A C 2.286 179.889 177.584 0.032 0.000 1.181 157 A CA 1.818 53.884 52.037 0.048 0.000 0.627 157 A CB -0.473 18.558 19.000 0.052 0.000 0.818 157 A HN 0.324 nan 8.150 nan 0.000 0.445 158 K N -0.445 119.969 120.400 0.023 0.000 2.148 158 K HA -0.114 4.205 4.320 -0.002 0.000 0.204 158 K C 2.180 178.790 176.600 0.017 0.000 1.050 158 K CA 1.510 57.807 56.287 0.017 0.000 0.942 158 K CB -0.079 32.428 32.500 0.012 0.000 0.724 158 K HN 0.548 nan 8.250 nan 0.000 0.446 159 K N 0.870 121.282 120.400 0.020 0.000 2.062 159 K HA -0.114 4.204 4.320 -0.002 0.000 0.205 159 K C 1.473 178.085 176.600 0.019 0.000 1.051 159 K CA 1.196 57.494 56.287 0.019 0.000 0.941 159 K CB 0.300 32.813 32.500 0.022 0.000 0.719 159 K HN 0.001 nan 8.250 nan 0.000 0.440 160 E N 0.769 120.983 120.200 0.023 0.000 2.276 160 E HA -0.020 4.329 4.350 -0.002 0.000 0.193 160 E C -0.201 176.407 176.600 0.014 0.000 0.983 160 E CA 0.278 56.690 56.400 0.019 0.000 0.861 160 E CB 0.291 30.003 29.700 0.020 0.000 0.817 160 E HN 0.199 nan 8.360 nan 0.000 0.485 161 K N 1.295 121.705 120.400 0.017 0.000 3.257 161 K HA -0.136 4.182 4.320 -0.002 0.000 0.270 161 K C -2.443 174.163 176.600 0.010 0.000 0.984 161 K CA 0.222 56.517 56.287 0.013 0.000 0.739 161 K CB -1.154 31.351 32.500 0.008 0.000 1.351 161 K HN 0.231 nan 8.250 nan 0.000 0.463 162 P HA -0.024 nan 4.420 nan 0.000 0.272 162 P C 0.143 177.450 177.300 0.011 0.000 1.230 162 P CA -0.139 62.966 63.100 0.007 0.000 0.788 162 P CB 0.744 32.451 31.700 0.013 0.000 0.949 163 K N 0.076 120.481 120.400 0.009 0.000 2.361 163 K HA 0.138 4.457 4.320 -0.002 0.000 0.196 163 K C 0.467 177.104 176.600 0.061 0.000 1.039 163 K CA 0.322 56.619 56.287 0.017 0.000 1.001 163 K CB -0.231 32.285 32.500 0.027 0.000 0.795 163 K HN 0.351 nan 8.250 nan 0.000 0.495 164 L N 0.520 121.782 121.223 0.064 0.000 2.493 164 L HA 0.452 4.790 4.340 -0.002 0.000 0.265 164 L C -1.467 175.475 176.870 0.119 0.000 0.954 164 L CA -0.497 54.420 54.840 0.128 0.000 0.844 164 L CB 1.678 43.801 42.059 0.107 0.000 1.302 164 L HN -0.107 nan 8.230 nan 0.000 0.405 165 I N 5.103 125.779 120.570 0.177 0.000 2.412 165 I HA 0.579 4.748 4.170 -0.002 0.000 0.296 165 I C -0.728 175.488 176.117 0.165 0.000 0.987 165 I CA -0.990 60.414 61.300 0.173 0.000 1.180 165 I CB 1.954 40.077 38.000 0.205 0.000 1.340 165 I HN 0.290 nan 8.210 nan 0.000 0.455 166 V N 5.087 125.065 119.914 0.106 0.000 2.555 166 V HA 0.470 4.589 4.120 -0.002 0.000 0.302 166 V C -0.105 175.900 176.094 -0.148 0.000 1.038 166 V CA -0.588 61.702 62.300 -0.015 0.000 0.887 166 V CB 1.643 33.466 31.823 -0.001 0.000 0.991 166 V HN 0.997 nan 8.190 nan 0.000 0.434 167 C N 1.490 120.600 119.300 -0.316 0.000 2.848 167 C HA 1.086 5.544 4.460 -0.002 0.000 0.317 167 C C 0.266 175.127 174.990 -0.215 0.000 1.260 167 C CA -0.365 58.409 59.018 -0.407 0.000 1.656 167 C CB 0.876 28.024 27.740 -0.986 0.000 2.174 167 C HN 2.000 nan 8.230 nan 0.000 0.479 168 G N 0.021 108.751 108.800 -0.117 0.000 2.697 168 G HA2 0.587 4.545 3.960 -0.002 0.000 0.684 168 G HA3 0.587 4.545 3.960 -0.002 0.000 0.684 168 G C -0.892 173.992 174.900 -0.027 0.000 1.274 168 G CA -0.002 45.083 45.100 -0.024 0.000 0.806 168 G HN 2.753 nan 8.290 nan 0.000 0.644 169 A N 0.462 123.290 122.820 0.013 0.000 2.612 169 A HA 0.982 5.301 4.320 -0.002 0.000 0.293 169 A C 0.935 178.391 177.584 -0.212 0.000 1.075 169 A CA 0.637 52.639 52.037 -0.059 0.000 0.680 169 A CB 1.024 19.999 19.000 -0.042 0.000 1.279 169 A HN 2.372 nan 8.150 nan 0.000 0.411 170 S N -0.221 115.234 115.700 -0.407 0.000 2.528 170 S HA 0.360 4.829 4.470 -0.002 0.000 0.219 170 S C 0.916 175.335 174.600 -0.301 0.000 0.985 170 S CA 1.062 58.777 58.200 -0.808 0.000 0.914 170 S CB 0.235 63.057 63.200 -0.629 0.000 0.776 170 S HN 2.067 nan 8.310 nan 0.000 0.526 171 A N -0.032 122.711 122.820 -0.129 0.000 2.568 171 A HA 0.481 4.799 4.320 -0.002 0.000 0.287 171 A C -0.550 177.045 177.584 0.018 0.000 0.967 171 A CA -0.500 51.497 52.037 -0.067 0.000 1.004 171 A CB -0.083 18.875 19.000 -0.070 0.000 1.233 171 A HN 0.476 nan 8.150 nan 0.000 0.513 172 Y N 0.474 120.727 120.300 -0.078 0.000 2.326 172 Y HA 0.509 5.058 4.550 -0.002 0.000 0.337 172 Y C 0.941 176.824 175.900 -0.029 0.000 1.023 172 Y CA -0.473 57.606 58.100 -0.034 0.000 1.143 172 Y CB 1.534 40.000 38.460 0.010 0.000 1.183 172 Y HN 0.182 nan 8.280 nan 0.000 0.485 173 A N 6.243 128.781 122.820 -0.470 0.000 2.275 173 A HA 0.297 4.615 4.320 -0.002 0.000 0.212 173 A C 0.691 178.071 177.584 -0.340 0.000 1.201 173 A CA 0.029 51.866 52.037 -0.333 0.000 0.843 173 A CB -0.076 18.764 19.000 -0.267 0.000 0.873 173 A HN 0.526 nan 8.150 nan 0.000 0.492 174 R N -1.294 118.843 120.500 -0.605 0.000 2.919 174 R HA 0.511 4.850 4.340 -0.002 0.000 0.260 174 R C -0.715 175.623 176.300 0.062 0.000 1.067 174 R CA -0.891 55.033 56.100 -0.294 0.000 1.003 174 R CB 0.851 30.941 30.300 -0.350 0.000 1.192 174 R HN -0.021 nan 8.270 nan 0.000 0.488 175 V N 2.742 122.711 119.914 0.092 0.000 2.655 175 V HA 0.074 4.193 4.120 -0.002 0.000 0.300 175 V C 0.946 177.170 176.094 0.218 0.000 1.044 175 V CA 0.190 62.555 62.300 0.109 0.000 1.095 175 V CB 0.269 31.993 31.823 -0.166 0.000 0.952 175 V HN 0.440 nan 8.190 nan 0.000 0.485 176 I N 4.066 124.755 120.570 0.199 0.000 2.441 176 I HA 0.149 4.317 4.170 -0.002 0.000 0.287 176 I C 0.482 176.413 176.117 -0.309 0.000 1.049 176 I CA -0.073 61.218 61.300 -0.016 0.000 1.381 176 I CB 0.725 38.543 38.000 -0.303 0.000 1.409 176 I HN 0.559 nan 8.210 nan 0.000 0.523 177 D N 6.770 127.104 120.400 -0.109 0.000 2.483 177 D HA 0.096 4.735 4.640 -0.002 0.000 0.220 177 D C 0.781 176.981 176.300 -0.166 0.000 1.173 177 D CA -0.146 53.669 54.000 -0.308 0.000 0.964 177 D CB 0.339 40.725 40.800 -0.689 0.000 1.046 177 D HN 0.268 nan 8.370 nan 0.000 0.517 178 F N 2.037 122.025 119.950 0.063 0.000 2.171 178 F HA -0.095 4.430 4.527 -0.002 0.000 0.300 178 F C 2.527 178.264 175.800 -0.106 0.000 1.090 178 F CA 0.897 58.968 58.000 0.117 0.000 1.293 178 F CB -0.732 38.365 39.000 0.161 0.000 1.013 178 F HN 0.451 nan 8.300 nan 0.000 0.486 179 A N 0.090 122.678 122.820 -0.386 0.000 1.902 179 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 179 A C 2.277 179.714 177.584 -0.244 0.000 1.181 179 A CA 1.632 53.281 52.037 -0.646 0.000 0.623 179 A CB -0.591 17.899 19.000 -0.850 0.000 0.818 179 A HN 0.328 nan 8.150 nan 0.000 0.443 180 K N -1.566 118.650 120.400 -0.307 0.000 2.097 180 K HA -0.064 4.254 4.320 -0.002 0.000 0.205 180 K C 1.648 178.149 176.600 -0.164 0.000 1.050 180 K CA 1.319 57.405 56.287 -0.335 0.000 0.938 180 K CB -0.319 31.741 32.500 -0.734 0.000 0.718 180 K HN 0.448 nan 8.250 nan 0.000 0.442 181 F N 1.354 121.286 119.950 -0.031 0.000 2.134 181 F HA -0.178 4.347 4.527 -0.002 0.000 0.299 181 F C 2.578 178.431 175.800 0.088 0.000 1.097 181 F CA 1.313 59.355 58.000 0.070 0.000 1.264 181 F CB -0.251 38.832 39.000 0.138 0.000 1.001 181 F HN -0.059 nan 8.300 nan 0.000 0.479 182 R N 0.980 121.651 120.500 0.284 0.000 2.092 182 R HA -0.111 4.228 4.340 -0.002 0.000 0.231 182 R C 1.888 178.282 176.300 0.157 0.000 1.119 182 R CA 1.625 57.866 56.100 0.235 0.000 0.970 182 R CB -0.641 29.822 30.300 0.271 0.000 0.864 182 R HN 0.344 nan 8.270 nan 0.000 0.440 183 E N -0.046 120.208 120.200 0.090 0.000 2.077 183 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 183 E C 2.033 178.664 176.600 0.052 0.000 0.989 183 E CA 1.652 58.081 56.400 0.049 0.000 0.800 183 E CB -0.230 29.464 29.700 -0.010 0.000 0.746 183 E HN 0.381 nan 8.360 nan 0.000 0.452 184 I N 1.331 121.934 120.570 0.054 0.000 2.179 184 I HA -0.271 3.898 4.170 -0.002 0.000 0.242 184 I C 2.653 178.824 176.117 0.091 0.000 1.088 184 I CA 0.983 62.316 61.300 0.056 0.000 1.357 184 I CB -0.396 37.630 38.000 0.044 0.000 1.051 184 I HN 0.067 nan 8.210 nan 0.000 0.409 185 A N 0.614 123.521 122.820 0.144 0.000 1.883 185 A HA -0.274 4.044 4.320 -0.002 0.000 0.217 185 A C 1.964 179.612 177.584 0.107 0.000 1.186 185 A CA 2.287 54.414 52.037 0.150 0.000 0.624 185 A CB -0.688 18.449 19.000 0.228 0.000 0.822 185 A HN 0.368 nan 8.150 nan 0.000 0.444 186 D N -0.352 120.113 120.400 0.110 0.000 2.144 186 D HA -0.124 4.515 4.640 -0.002 0.000 0.199 186 D C 1.898 178.225 176.300 0.044 0.000 0.984 186 D CA 1.297 55.344 54.000 0.079 0.000 0.834 186 D CB -0.416 40.433 40.800 0.081 0.000 0.955 186 D HN 0.646 nan 8.370 nan 0.000 0.465 187 E N 0.070 120.295 120.200 0.041 0.000 2.160 187 E HA -0.132 4.216 4.350 -0.002 0.000 0.195 187 E C 1.989 178.600 176.600 0.018 0.000 0.991 187 E CA 0.737 57.152 56.400 0.025 0.000 0.810 187 E CB -0.018 29.694 29.700 0.021 0.000 0.742 187 E HN 0.505 nan 8.360 nan 0.000 0.466 188 I N -4.482 116.101 120.570 0.021 0.000 4.082 188 I HA 0.409 4.577 4.170 -0.002 0.000 0.337 188 I C 1.032 177.143 176.117 -0.009 0.000 1.352 188 I CA 0.212 61.518 61.300 0.010 0.000 1.097 188 I CB 0.669 38.680 38.000 0.018 0.000 1.048 188 I HN 0.024 nan 8.210 nan 0.000 0.393 189 G N 1.911 110.702 108.800 -0.016 0.000 2.176 189 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.252 189 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.252 189 G C 0.261 175.087 174.900 -0.124 0.000 1.024 189 G CA 0.147 45.209 45.100 -0.063 0.000 0.755 189 G HN 0.931 nan 8.290 nan 0.000 0.507 190 A N -0.832 121.947 122.820 -0.068 0.000 2.279 190 A HA 0.806 5.124 4.320 -0.002 0.000 0.303 190 A C 0.060 177.582 177.584 -0.103 0.000 1.108 190 A CA -0.684 51.305 52.037 -0.079 0.000 0.830 190 A CB 0.709 19.730 19.000 0.034 0.000 1.106 190 A HN 0.541 nan 8.150 nan 0.000 0.493 191 Y N -0.250 120.023 120.300 -0.045 0.000 2.326 191 Y HA 0.383 4.931 4.550 -0.003 0.000 0.333 191 Y C 0.261 176.282 175.900 0.203 0.000 1.240 191 Y CA 0.188 58.228 58.100 -0.101 0.000 1.365 191 Y CB 0.810 39.166 38.460 -0.173 0.000 1.289 191 Y HN 0.527 nan 8.280 nan 0.000 0.548 192 L N 4.458 126.092 121.223 0.685 0.000 2.305 192 L HA 0.474 4.813 4.340 -0.002 0.000 0.284 192 L C -1.657 175.472 176.870 0.432 0.000 1.013 192 L CA -0.672 54.441 54.840 0.456 0.000 0.819 192 L CB 0.559 42.837 42.059 0.364 0.000 1.227 192 L HN 0.434 nan 8.230 nan 0.000 0.417 193 F N 5.739 125.764 119.950 0.125 0.000 2.427 193 F HA 0.771 5.297 4.527 -0.001 0.000 0.348 193 F C -0.417 175.373 175.800 -0.018 0.000 1.125 193 F CA -1.517 56.505 58.000 0.037 0.000 0.989 193 F CB 1.217 40.241 39.000 0.040 0.000 1.165 193 F HN 0.627 nan 8.300 nan 0.000 0.442 194 A N 4.911 127.714 122.820 -0.029 0.000 2.253 194 A HA 0.401 4.720 4.320 -0.002 0.000 0.316 194 A C -0.822 176.503 177.584 -0.432 0.000 1.327 194 A CA -0.565 51.317 52.037 -0.258 0.000 0.917 194 A CB 0.053 18.891 19.000 -0.269 0.000 1.162 194 A HN 0.635 nan 8.150 nan 0.000 0.535 195 D N 3.420 123.481 120.400 -0.565 0.000 2.411 195 D HA 0.250 4.888 4.640 -0.002 0.000 0.225 195 D C 0.571 176.783 176.300 -0.146 0.000 1.156 195 D CA -0.361 53.386 54.000 -0.421 0.000 0.874 195 D CB 0.374 40.893 40.800 -0.467 0.000 1.034 195 D HN 0.515 nan 8.370 nan 0.000 0.502 196 I N 0.830 121.339 120.570 -0.102 0.000 3.874 196 I HA 0.373 4.541 4.170 -0.002 0.000 0.331 196 I C 1.458 177.574 176.117 -0.002 0.000 1.489 196 I CA -0.644 60.649 61.300 -0.011 0.000 1.187 196 I CB 0.460 38.454 38.000 -0.011 0.000 1.150 196 I HN 0.198 nan 8.210 nan 0.000 0.412 197 A N 1.373 124.158 122.820 -0.058 0.000 1.948 197 A HA -0.242 4.076 4.320 -0.002 0.000 0.220 197 A C 1.852 179.319 177.584 -0.194 0.000 1.177 197 A CA 2.046 53.996 52.037 -0.145 0.000 0.636 197 A CB -1.115 17.727 19.000 -0.263 0.000 0.815 197 A HN 0.704 nan 8.150 nan 0.000 0.449 198 H N -0.923 118.160 119.070 0.022 0.000 2.548 198 H HA 0.231 4.786 4.556 -0.002 0.000 0.268 198 H C 1.392 176.658 175.328 -0.104 0.000 0.975 198 H CA 1.189 57.244 56.048 0.012 0.000 1.195 198 H CB 0.014 29.843 29.762 0.112 0.000 1.397 198 H HN 0.705 nan 8.280 nan 0.000 0.572 199 I N -4.435 116.150 120.570 0.025 0.000 4.310 199 I HA 0.485 4.654 4.170 -0.002 0.000 0.328 199 I C 1.641 177.774 176.117 0.028 0.000 1.406 199 I CA -0.066 61.212 61.300 -0.038 0.000 1.174 199 I CB 0.493 38.435 38.000 -0.095 0.000 1.279 199 I HN 0.014 nan 8.210 nan 0.000 0.471 200 A N 2.190 125.061 122.820 0.085 0.000 1.940 200 A HA -0.030 4.289 4.320 -0.002 0.000 0.219 200 A C 2.300 180.006 177.584 0.203 0.000 1.176 200 A CA 2.158 54.312 52.037 0.196 0.000 0.631 200 A CB -1.324 17.841 19.000 0.274 0.000 0.814 200 A HN 0.553 nan 8.150 nan 0.000 0.446 201 G N -0.288 108.659 108.800 0.245 0.000 2.422 201 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.218 201 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.218 201 G C 1.527 176.683 174.900 0.425 0.000 1.146 201 G CA 1.043 46.439 45.100 0.493 0.000 0.769 201 G HN 0.456 nan 8.290 nan 0.000 0.547 202 L N 0.099 121.448 121.223 0.210 0.000 2.072 202 L HA -0.040 4.299 4.340 -0.002 0.000 0.205 202 L C 2.971 179.967 176.870 0.209 0.000 1.079 202 L CA 0.312 55.252 54.840 0.167 0.000 0.752 202 L CB -0.660 41.485 42.059 0.143 0.000 0.906 202 L HN 0.061 nan 8.230 nan 0.000 0.436 203 V N 0.446 120.485 119.914 0.208 0.000 2.252 203 V HA -0.268 3.851 4.120 -0.002 0.000 0.249 203 V C 2.536 178.716 176.094 0.143 0.000 1.056 203 V CA 2.085 64.517 62.300 0.220 0.000 1.022 203 V CB -0.562 31.396 31.823 0.225 0.000 0.641 203 V HN 0.476 nan 8.190 nan 0.000 0.445 204 V N -1.263 118.686 119.914 0.059 0.000 3.078 204 V HA 0.041 4.159 4.120 -0.002 0.000 0.265 204 V C 2.035 178.166 176.094 0.062 0.000 1.122 204 V CA 1.719 63.967 62.300 -0.087 0.000 1.141 204 V CB -0.969 30.613 31.823 -0.401 0.000 0.735 204 V HN 0.399 nan 8.190 nan 0.000 0.498 205 A N -0.158 122.778 122.820 0.195 0.000 2.308 205 A HA 0.545 4.864 4.320 -0.002 0.000 0.217 205 A C 2.002 179.653 177.584 0.111 0.000 1.216 205 A CA 0.775 52.929 52.037 0.196 0.000 0.864 205 A CB -0.383 18.737 19.000 0.199 0.000 0.902 205 A HN 1.675 nan 8.150 nan 0.000 0.499 206 G N -0.460 108.408 108.800 0.114 0.000 2.143 206 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.249 206 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.249 206 G C 0.403 175.362 174.900 0.098 0.000 0.981 206 G CA 0.490 45.650 45.100 0.100 0.000 0.665 206 G HN 0.401 nan 8.290 nan 0.000 0.528 207 E N -0.116 120.154 120.200 0.115 0.000 2.479 207 E HA 0.105 4.454 4.350 -0.002 0.000 0.193 207 E C 0.543 177.248 176.600 0.174 0.000 1.049 207 E CA 0.208 56.669 56.400 0.101 0.000 0.870 207 E CB 0.284 30.020 29.700 0.060 0.000 0.944 207 E HN 0.743 nan 8.360 nan 0.000 0.492 208 H N -0.225 118.910 119.070 0.109 0.000 3.038 208 H HA 0.290 4.845 4.556 -0.002 0.000 0.362 208 H C -2.767 172.670 175.328 0.181 0.000 1.167 208 H CA -1.842 54.292 56.048 0.143 0.000 1.197 208 H CB 2.210 32.077 29.762 0.176 0.000 1.840 208 H HN -0.231 nan 8.280 nan 0.000 0.540 209 P HA -0.008 nan 4.420 nan 0.000 0.267 209 P C -0.459 177.146 177.300 0.509 0.000 1.200 209 P CA 0.068 63.333 63.100 0.274 0.000 0.772 209 P CB 0.629 32.441 31.700 0.187 0.000 0.855 210 S N 2.949 118.855 115.700 0.343 0.000 2.580 210 S HA 0.199 4.667 4.470 -0.002 0.000 0.274 210 S C -1.233 173.389 174.600 0.037 0.000 1.329 210 S CA -1.378 56.956 58.200 0.223 0.000 1.036 210 S CB -0.097 63.221 63.200 0.198 0.000 0.919 210 S HN 0.309 nan 8.310 nan 0.000 0.515 211 P HA 0.024 nan 4.420 nan 0.000 0.223 211 P C -0.080 176.933 177.300 -0.478 0.000 1.151 211 P CA 0.634 63.023 63.100 -1.185 0.000 0.787 211 P CB -0.037 30.834 31.700 -1.382 0.000 0.788 212 F N 1.949 121.815 119.950 -0.140 0.000 2.399 212 F HA 0.263 4.788 4.527 -0.003 0.000 0.342 212 F C -0.921 174.759 175.800 -0.199 0.000 1.106 212 F CA -2.556 55.360 58.000 -0.140 0.000 1.196 212 F CB -0.058 38.886 39.000 -0.092 0.000 1.163 212 F HN -0.109 nan 8.300 nan 0.000 0.547 213 P HA 0.029 nan 4.420 nan 0.000 0.261 213 P C 0.535 177.651 177.300 -0.306 0.000 1.352 213 P CA 0.574 63.551 63.100 -0.206 0.000 0.891 213 P CB -0.060 31.450 31.700 -0.317 0.000 1.383 214 Y N 1.212 121.553 120.300 0.068 0.000 2.220 214 Y HA 0.129 4.678 4.550 -0.002 0.000 0.291 214 Y C 1.798 177.680 175.900 -0.029 0.000 1.129 214 Y CA 0.309 58.428 58.100 0.033 0.000 1.161 214 Y CB -1.257 37.270 38.460 0.112 0.000 0.997 214 Y HN -0.071 nan 8.280 nan 0.000 0.522 215 A N -0.055 122.789 122.820 0.039 0.000 2.363 215 A HA 0.190 4.508 4.320 -0.002 0.000 0.270 215 A C 0.315 177.938 177.584 0.065 0.000 1.121 215 A CA -0.351 51.691 52.037 0.008 0.000 0.800 215 A CB 0.019 18.912 19.000 -0.178 0.000 1.052 215 A HN 0.519 nan 8.150 nan 0.000 0.493 216 H N 0.857 120.044 119.070 0.195 0.000 2.389 216 H HA 0.126 4.681 4.556 -0.002 0.000 0.299 216 H C 0.090 175.523 175.328 0.176 0.000 1.081 216 H CA 1.982 58.149 56.048 0.200 0.000 1.345 216 H CB 0.110 30.012 29.762 0.233 0.000 1.393 216 H HN 0.324 nan 8.280 nan 0.000 0.520 217 V N 0.291 120.354 119.914 0.248 0.000 2.971 217 V HA 0.363 4.482 4.120 -0.002 0.000 0.309 217 V C -0.943 175.240 176.094 0.148 0.000 1.130 217 V CA -0.937 61.449 62.300 0.143 0.000 0.964 217 V CB 2.984 34.753 31.823 -0.090 0.000 1.029 217 V HN -0.140 nan 8.190 nan 0.000 0.427 218 V N 2.440 122.391 119.914 0.062 0.000 2.709 218 V HA 0.777 4.896 4.120 -0.002 0.000 0.308 218 V C -0.129 175.981 176.094 0.026 0.000 1.062 218 V CA -0.382 61.877 62.300 -0.069 0.000 0.901 218 V CB 2.300 33.823 31.823 -0.500 0.000 1.003 218 V HN 1.057 nan 8.190 nan 0.000 0.425 219 S N 2.662 118.431 115.700 0.115 0.000 2.638 219 S HA 0.938 5.407 4.470 -0.002 0.000 0.302 219 S C -0.535 174.017 174.600 -0.080 0.000 1.096 219 S CA -0.622 57.609 58.200 0.051 0.000 0.953 219 S CB 2.143 65.486 63.200 0.239 0.000 1.107 219 S HN 0.936 nan 8.310 nan 0.000 0.503 220 S N 0.067 115.726 115.700 -0.068 0.000 2.588 220 S HA 0.751 5.220 4.470 -0.002 0.000 0.269 220 S C -0.807 173.797 174.600 0.005 0.000 1.157 220 S CA -0.334 57.840 58.200 -0.044 0.000 0.824 220 S CB 1.206 64.385 63.200 -0.034 0.000 1.126 220 S HN 1.332 nan 8.310 nan 0.000 0.464 221 T N -0.371 114.188 114.554 0.009 0.000 2.944 221 T HA 0.562 4.911 4.350 -0.002 0.000 0.284 221 T C 0.981 175.739 174.700 0.097 0.000 1.010 221 T CA 0.093 62.216 62.100 0.038 0.000 1.025 221 T CB 1.056 69.927 68.868 0.004 0.000 1.079 221 T HN 0.780 nan 8.240 nan 0.000 0.516 222 T N -2.794 111.827 114.554 0.112 0.000 3.069 222 T HA 0.143 4.491 4.350 -0.002 0.000 0.252 222 T C 1.258 176.032 174.700 0.123 0.000 1.053 222 T CA 0.293 62.474 62.100 0.134 0.000 0.964 222 T CB -0.423 68.493 68.868 0.079 0.000 1.005 222 T HN 0.861 nan 8.240 nan 0.000 0.532 223 H N 1.161 120.251 119.070 0.033 0.000 2.393 223 H HA 0.404 4.959 4.556 -0.002 0.000 0.307 223 H C 2.061 177.424 175.328 0.058 0.000 1.038 223 H CA 0.748 56.818 56.048 0.036 0.000 1.351 223 H CB 0.230 30.001 29.762 0.015 0.000 1.464 223 H HN 0.092 nan 8.280 nan 0.000 0.575 224 K N -0.737 119.668 120.400 0.009 0.000 2.034 224 K HA -0.177 4.142 4.320 -0.002 0.000 0.214 224 K C 1.678 178.248 176.600 -0.050 0.000 1.051 224 K CA 2.194 58.459 56.287 -0.037 0.000 0.931 224 K CB -0.270 32.221 32.500 -0.015 0.000 0.715 224 K HN 0.275 nan 8.250 nan 0.000 0.446 225 T N -0.797 113.773 114.554 0.027 0.000 2.959 225 T HA 0.232 4.581 4.350 -0.002 0.000 0.254 225 T C 1.232 176.146 174.700 0.358 0.000 1.003 225 T CA -0.196 61.983 62.100 0.131 0.000 0.950 225 T CB 0.382 69.281 68.868 0.052 0.000 1.090 225 T HN 0.015 nan 8.240 nan 0.000 0.503 226 L N 0.361 121.718 121.223 0.224 0.000 2.585 226 L HA 0.446 4.784 4.340 -0.002 0.000 0.226 226 L C 1.036 177.974 176.870 0.112 0.000 1.113 226 L CA 0.028 54.955 54.840 0.144 0.000 0.876 226 L CB 0.028 42.124 42.059 0.061 0.000 1.072 226 L HN 0.137 nan 8.230 nan 0.000 0.468 227 R N -0.271 120.286 120.500 0.096 0.000 3.875 227 R HA -0.160 4.179 4.340 -0.002 0.000 0.321 227 R C 0.688 177.012 176.300 0.040 0.000 1.196 227 R CA 0.355 56.477 56.100 0.036 0.000 0.868 227 R CB -2.244 28.160 30.300 0.174 0.000 1.333 227 R HN 0.506 nan 8.270 nan 0.000 0.522 228 G N 0.772 109.590 108.800 0.030 0.000 2.606 228 G HA2 0.594 4.553 3.960 -0.002 0.000 0.262 228 G HA3 0.594 4.553 3.960 -0.002 0.000 0.262 228 G C -2.329 172.634 174.900 0.106 0.000 1.394 228 G CA -0.798 44.303 45.100 0.001 0.000 1.044 228 G HN -0.008 nan 8.290 nan 0.000 0.553 229 P HA 0.228 nan 4.420 nan 0.000 0.277 229 P C -0.593 176.735 177.300 0.047 0.000 1.271 229 P CA -0.531 62.588 63.100 0.031 0.000 0.795 229 P CB 0.992 32.663 31.700 -0.048 0.000 1.101 230 R N 0.024 120.511 120.500 -0.022 0.000 2.442 230 R HA 0.556 4.895 4.340 -0.002 0.000 0.291 230 R C 0.709 177.001 176.300 -0.014 0.000 1.069 230 R CA 0.482 56.570 56.100 -0.020 0.000 1.022 230 R CB -0.122 30.127 30.300 -0.085 0.000 0.976 230 R HN 0.840 nan 8.270 nan 0.000 0.443 231 G N 0.546 109.353 108.800 0.012 0.000 2.313 231 G HA2 0.389 4.347 3.960 -0.002 0.000 0.296 231 G HA3 0.389 4.347 3.960 -0.002 0.000 0.296 231 G C -1.391 173.526 174.900 0.028 0.000 1.356 231 G CA -0.443 44.660 45.100 0.004 0.000 0.833 231 G HN 0.705 nan 8.290 nan 0.000 0.552 232 G N -1.077 107.741 108.800 0.030 0.000 2.537 232 G HA2 0.913 4.872 3.960 -0.002 0.000 0.308 232 G HA3 0.913 4.872 3.960 -0.002 0.000 0.308 232 G C -0.490 174.446 174.900 0.061 0.000 1.237 232 G CA -0.413 44.711 45.100 0.040 0.000 0.968 232 G HN 1.521 nan 8.290 nan 0.000 0.481 233 I N -1.918 118.684 120.570 0.053 0.000 2.894 233 I HA 0.735 4.903 4.170 -0.002 0.000 0.302 233 I C -1.134 174.973 176.117 -0.017 0.000 1.188 233 I CA -1.237 60.093 61.300 0.050 0.000 1.014 233 I CB 2.376 40.440 38.000 0.107 0.000 1.242 233 I HN 0.351 nan 8.210 nan 0.000 0.430 237 N N 1.299 119.949 118.700 -0.083 0.000 2.236 237 N HA 0.133 4.871 4.740 -0.002 0.000 0.196 237 N C -0.521 175.103 175.510 0.190 0.000 1.114 237 N CA 0.025 53.047 53.050 -0.047 0.000 0.859 237 N CB 0.461 38.795 38.487 -0.256 0.000 0.982 237 N HN 0.596 nan 8.380 nan 0.000 0.493 238 D N 1.229 121.710 120.400 0.136 0.000 2.280 238 D HA 0.020 4.659 4.640 -0.002 0.000 0.236 238 D C 0.763 176.946 176.300 -0.194 0.000 1.082 238 D CA -0.134 53.895 54.000 0.049 0.000 0.834 238 D CB 1.717 42.548 40.800 0.052 0.000 1.100 238 D HN -0.028 nan 8.370 nan 0.000 0.486 239 E N 3.398 123.459 120.200 -0.231 0.000 2.150 239 E HA -0.191 4.157 4.350 -0.002 0.000 0.193 239 E C 1.261 177.586 176.600 -0.458 0.000 0.985 239 E CA 0.770 56.766 56.400 -0.674 0.000 0.814 239 E CB 0.264 29.834 29.700 -0.217 0.000 0.752 239 E HN 0.702 nan 8.360 nan 0.000 0.466 240 E N 0.649 120.711 120.200 -0.230 0.000 2.072 240 E HA -0.166 4.182 4.350 -0.002 0.000 0.191 240 E C 2.401 178.886 176.600 -0.191 0.000 0.985 240 E CA 0.722 57.023 56.400 -0.166 0.000 0.801 240 E CB -0.145 29.508 29.700 -0.078 0.000 0.750 240 E HN 0.301 nan 8.360 nan 0.000 0.452 241 L N 0.554 121.663 121.223 -0.189 0.000 2.093 241 L HA -0.115 4.223 4.340 -0.002 0.000 0.208 241 L C 2.824 179.539 176.870 -0.258 0.000 1.085 241 L CA 0.980 55.697 54.840 -0.204 0.000 0.755 241 L CB -0.608 41.353 42.059 -0.164 0.000 0.904 241 L HN 0.158 nan 8.230 nan 0.000 0.435 242 A N 0.492 123.086 122.820 -0.376 0.000 1.902 242 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 242 A C 2.346 179.724 177.584 -0.343 0.000 1.181 242 A CA 1.798 53.580 52.037 -0.425 0.000 0.623 242 A CB -0.342 18.137 19.000 -0.870 0.000 0.818 242 A HN 0.315 nan 8.150 nan 0.000 0.443 243 K N -0.181 120.020 120.400 -0.332 0.000 2.057 243 K HA -0.136 4.183 4.320 -0.002 0.000 0.207 243 K C 2.067 178.562 176.600 -0.174 0.000 1.049 243 K CA 1.762 57.908 56.287 -0.235 0.000 0.931 243 K CB -0.158 32.229 32.500 -0.190 0.000 0.714 243 K HN 0.445 nan 8.250 nan 0.000 0.440 244 K N 0.637 120.937 120.400 -0.167 0.000 2.057 244 K HA -0.094 4.225 4.320 -0.002 0.000 0.207 244 K C 2.039 178.559 176.600 -0.133 0.000 1.049 244 K CA 1.250 57.457 56.287 -0.135 0.000 0.931 244 K CB -0.130 32.283 32.500 -0.144 0.000 0.714 244 K HN 0.078 nan 8.250 nan 0.000 0.440 245 I N 1.651 122.122 120.570 -0.165 0.000 2.179 245 I HA -0.310 3.859 4.170 -0.002 0.000 0.242 245 I C 1.752 177.815 176.117 -0.091 0.000 1.088 245 I CA 1.084 62.298 61.300 -0.145 0.000 1.357 245 I CB -0.297 37.605 38.000 -0.164 0.000 1.051 245 I HN 0.205 nan 8.210 nan 0.000 0.409 246 N N 0.351 118.967 118.700 -0.140 0.000 2.166 246 N HA -0.129 4.610 4.740 -0.002 0.000 0.186 246 N C 2.002 177.567 175.510 0.092 0.000 1.019 246 N CA 1.397 54.365 53.050 -0.136 0.000 0.856 246 N CB -0.379 37.793 38.487 -0.525 0.000 0.993 246 N HN 0.209 nan 8.380 nan 0.000 0.426 247 S N 0.739 116.447 115.700 0.014 0.000 2.383 247 S HA 0.002 4.470 4.470 -0.002 0.000 0.227 247 S C 2.085 176.692 174.600 0.012 0.000 1.026 247 S CA 0.944 59.164 58.200 0.034 0.000 0.981 247 S CB -0.231 62.957 63.200 -0.020 0.000 0.818 247 S HN 0.492 nan 8.310 nan 0.000 0.472 248 A N 1.976 124.792 122.820 -0.006 0.000 1.877 248 A HA -0.069 4.250 4.320 -0.002 0.000 0.216 248 A C 2.016 179.613 177.584 0.022 0.000 1.186 248 A CA 1.181 53.211 52.037 -0.012 0.000 0.620 248 A CB -0.629 18.346 19.000 -0.040 0.000 0.822 248 A HN 0.391 nan 8.150 nan 0.000 0.443 249 I N -2.423 118.189 120.570 0.070 0.000 2.179 249 I HA -0.031 4.137 4.170 -0.002 0.000 0.242 249 I C 0.716 176.940 176.117 0.178 0.000 1.088 249 I CA 1.283 62.654 61.300 0.118 0.000 1.357 249 I CB -0.808 37.290 38.000 0.164 0.000 1.051 249 I HN 0.360 nan 8.210 nan 0.000 0.409 250 F N 2.862 122.846 119.950 0.057 0.000 2.573 250 F HA 0.450 4.978 4.527 0.001 0.000 0.316 250 F C -2.326 173.485 175.800 0.018 0.000 1.148 250 F CA -2.021 55.959 58.000 -0.033 0.000 0.940 250 F CB 2.109 40.982 39.000 -0.211 0.000 1.214 250 F HN -0.236 nan 8.300 nan 0.000 0.448 251 P HA 0.212 nan 4.420 nan 0.000 0.263 251 P C 0.972 178.084 177.300 -0.314 0.000 1.448 251 P CA 0.377 62.900 63.100 -0.962 0.000 0.983 251 P CB 0.624 31.708 31.700 -1.027 0.000 1.481 252 G N 1.104 109.807 108.800 -0.162 0.000 2.433 252 G HA2 -0.169 3.789 3.960 -0.002 0.000 0.216 252 G HA3 -0.169 3.789 3.960 -0.002 0.000 0.216 252 G C 1.205 176.089 174.900 -0.026 0.000 1.186 252 G CA 0.671 45.728 45.100 -0.072 0.000 0.779 252 G HN 0.164 nan 8.290 nan 0.000 0.543 253 I N -0.560 120.014 120.570 0.006 0.000 4.032 253 I HA 0.248 4.416 4.170 -0.002 0.000 0.313 253 I C 0.925 177.072 176.117 0.050 0.000 1.272 253 I CA 0.445 61.764 61.300 0.032 0.000 1.307 253 I CB -0.104 37.919 38.000 0.038 0.000 1.155 253 I HN 0.228 nan 8.210 nan 0.000 0.431 254 Q N -0.886 118.960 119.800 0.077 0.000 2.528 254 Q HA 0.587 4.925 4.340 -0.002 0.000 0.289 254 Q C 0.209 176.331 176.000 0.202 0.000 1.091 254 Q CA -0.473 55.397 55.803 0.110 0.000 0.797 254 Q CB 2.641 31.433 28.738 0.091 0.000 1.466 254 Q HN 0.123 nan 8.270 nan 0.000 0.436 255 G N -0.219 108.692 108.800 0.184 0.000 3.374 255 G HA2 0.474 4.433 3.960 -0.002 0.000 0.200 255 G HA3 0.474 4.433 3.960 -0.002 0.000 0.200 255 G C -0.110 174.783 174.900 -0.012 0.000 1.801 255 G CA -0.031 45.209 45.100 0.234 0.000 0.842 255 G HN 0.558 nan 8.290 nan 0.000 0.688 256 G N 1.383 110.189 108.800 0.011 0.000 2.442 256 G HA2 0.514 4.472 3.960 -0.002 0.000 0.249 256 G HA3 0.514 4.472 3.960 -0.002 0.000 0.249 256 G C -2.069 172.800 174.900 -0.051 0.000 1.263 256 G CA -0.428 44.589 45.100 -0.139 0.000 0.846 256 G HN 0.411 nan 8.290 nan 0.000 0.555 257 P HA 0.304 nan 4.420 nan 0.000 0.276 257 P C 0.154 177.437 177.300 -0.028 0.000 1.261 257 P CA -0.548 62.496 63.100 -0.093 0.000 0.800 257 P CB 1.341 32.952 31.700 -0.150 0.000 1.066 261 V N 2.428 121.981 119.914 -0.601 0.000 2.453 261 V HA -0.074 4.045 4.120 -0.002 0.000 0.247 261 V C 2.860 178.834 176.094 -0.201 0.000 1.048 261 V CA 1.804 63.873 62.300 -0.385 0.000 1.049 261 V CB -0.490 31.089 31.823 -0.408 0.000 0.672 261 V HN 0.243 nan 8.190 nan 0.000 0.457 262 I N 0.745 121.222 120.570 -0.155 0.000 2.226 262 I HA -0.236 3.933 4.170 -0.002 0.000 0.245 262 I C 2.678 178.745 176.117 -0.084 0.000 1.100 262 I CA 1.471 62.716 61.300 -0.092 0.000 1.374 262 I CB -0.521 37.452 38.000 -0.046 0.000 1.057 262 I HN 0.298 nan 8.210 nan 0.000 0.413 263 A N 0.725 123.511 122.820 -0.057 0.000 1.933 263 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 263 A C 2.532 180.069 177.584 -0.078 0.000 1.175 263 A CA 1.815 53.830 52.037 -0.038 0.000 0.628 263 A CB -0.733 18.268 19.000 0.002 0.000 0.814 263 A HN 0.436 nan 8.150 nan 0.000 0.444 264 A N -0.215 122.548 122.820 -0.095 0.000 1.930 264 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 264 A C 2.087 179.540 177.584 -0.218 0.000 1.175 264 A CA 1.743 53.710 52.037 -0.117 0.000 0.627 264 A CB -0.382 18.565 19.000 -0.088 0.000 0.815 264 A HN 0.550 nan 8.150 nan 0.000 0.443 265 K N -0.185 120.037 120.400 -0.296 0.000 2.057 265 K HA -0.045 4.273 4.320 -0.002 0.000 0.207 265 K C 2.308 178.398 176.600 -0.850 0.000 1.049 265 K CA 1.074 56.991 56.287 -0.617 0.000 0.931 265 K CB -0.330 31.846 32.500 -0.540 0.000 0.714 265 K HN 0.435 nan 8.250 nan 0.000 0.440 266 A N 1.074 123.664 122.820 -0.385 0.000 1.883 266 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 266 A C 2.389 179.905 177.584 -0.114 0.000 1.186 266 A CA 1.594 53.540 52.037 -0.151 0.000 0.624 266 A CB -0.770 18.220 19.000 -0.017 0.000 0.822 266 A HN 0.073 nan 8.150 nan 0.000 0.444 267 V N -0.023 119.818 119.914 -0.121 0.000 2.295 267 V HA -0.199 3.920 4.120 -0.002 0.000 0.246 267 V C 2.840 178.897 176.094 -0.061 0.000 1.049 267 V CA 2.012 64.274 62.300 -0.064 0.000 1.024 267 V CB -1.579 30.206 31.823 -0.063 0.000 0.648 267 V HN 0.623 nan 8.190 nan 0.000 0.447 268 G N -0.302 108.401 108.800 -0.162 0.000 2.446 268 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.217 268 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.217 268 G C 1.396 176.275 174.900 -0.035 0.000 1.168 268 G CA 1.018 46.041 45.100 -0.127 0.000 0.771 268 G HN 0.420 nan 8.290 nan 0.000 0.551 269 F N 1.269 121.178 119.950 -0.068 0.000 2.161 269 F HA -0.009 4.517 4.527 -0.003 0.000 0.300 269 F C 2.472 178.206 175.800 -0.109 0.000 1.089 269 F CA 1.044 58.970 58.000 -0.122 0.000 1.282 269 F CB -0.753 38.204 39.000 -0.071 0.000 1.010 269 F HN 0.168 nan 8.300 nan 0.000 0.485 270 K N -0.384 120.100 120.400 0.140 0.000 2.063 270 K HA -0.238 4.080 4.320 -0.002 0.000 0.208 270 K C 2.233 178.897 176.600 0.108 0.000 1.048 270 K CA 1.481 57.827 56.287 0.099 0.000 0.928 270 K CB -0.528 32.026 32.500 0.091 0.000 0.713 270 K HN 0.152 nan 8.250 nan 0.000 0.442 271 F N 2.192 122.122 119.950 -0.034 0.000 2.134 271 F HA -0.133 4.392 4.527 -0.002 0.000 0.299 271 F C 1.403 177.164 175.800 -0.065 0.000 1.097 271 F CA 1.871 59.861 58.000 -0.016 0.000 1.264 271 F CB -0.484 38.510 39.000 -0.010 0.000 1.001 271 F HN 0.175 nan 8.300 nan 0.000 0.479 272 N N 0.110 118.588 118.700 -0.369 0.000 2.272 272 N HA -0.169 4.570 4.740 -0.002 0.000 0.185 272 N C 1.656 176.883 175.510 -0.471 0.000 1.014 272 N CA 1.149 53.670 53.050 -0.882 0.000 0.870 272 N CB -0.242 37.720 38.487 -0.875 0.000 0.975 272 N HN 0.316 nan 8.380 nan 0.000 0.433 273 L N 0.488 121.572 121.223 -0.232 0.000 2.554 273 L HA 0.067 4.405 4.340 -0.002 0.000 0.226 273 L C 0.984 177.815 176.870 -0.066 0.000 1.137 273 L CA -0.197 54.565 54.840 -0.130 0.000 0.863 273 L CB -0.217 41.795 42.059 -0.078 0.000 0.985 273 L HN 0.161 nan 8.230 nan 0.000 0.451 274 S N -1.752 113.901 115.700 -0.079 0.000 2.645 274 S HA 0.075 4.543 4.470 -0.002 0.000 0.266 274 S C 0.774 175.368 174.600 -0.011 0.000 1.258 274 S CA -0.747 57.432 58.200 -0.034 0.000 0.990 274 S CB 1.039 64.222 63.200 -0.028 0.000 0.967 274 S HN 0.068 nan 8.310 nan 0.000 0.556 275 D N 0.518 120.925 120.400 0.012 0.000 2.178 275 D HA -0.102 4.537 4.640 -0.002 0.000 0.202 275 D C 1.641 177.952 176.300 0.019 0.000 0.974 275 D CA 1.185 55.199 54.000 0.023 0.000 0.841 275 D CB -0.325 40.491 40.800 0.027 0.000 0.953 275 D HN 0.843 nan 8.370 nan 0.000 0.478 276 E N -0.085 120.119 120.200 0.007 0.000 2.209 276 E HA -0.169 4.180 4.350 -0.002 0.000 0.196 276 E C 1.859 178.428 176.600 -0.052 0.000 0.993 276 E CA 0.565 56.971 56.400 0.010 0.000 0.819 276 E CB -0.057 29.698 29.700 0.092 0.000 0.745 276 E HN 0.419 nan 8.360 nan 0.000 0.477 277 W N 1.394 122.502 121.300 -0.321 0.000 2.355 277 W HA -0.210 4.449 4.660 -0.002 0.000 0.309 277 W C 1.482 177.977 176.519 -0.039 0.000 1.206 277 W CA 1.326 58.508 57.345 -0.271 0.000 1.284 277 W CB 0.020 29.278 29.460 -0.336 0.000 1.145 277 W HN -0.023 nan 8.180 nan 0.000 0.502 278 K N 0.273 120.673 120.400 -0.000 0.000 2.097 278 K HA -0.156 4.163 4.320 -0.002 0.000 0.206 278 K C 1.794 178.324 176.600 -0.116 0.000 1.049 278 K CA 1.612 57.869 56.287 -0.050 0.000 0.933 278 K CB -1.141 31.372 32.500 0.022 0.000 0.717 278 K HN 0.052 nan 8.250 nan 0.000 0.442 279 V N 0.315 120.184 119.914 -0.074 0.000 2.295 279 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 279 V C 2.011 178.046 176.094 -0.098 0.000 1.049 279 V CA 1.839 64.105 62.300 -0.056 0.000 1.024 279 V CB -0.603 31.220 31.823 0.000 0.000 0.648 279 V HN 0.258 nan 8.190 nan 0.000 0.447 280 Y N 1.646 121.775 120.300 -0.285 0.000 2.097 280 Y HA -0.256 4.293 4.550 -0.002 0.000 0.282 280 Y C 2.403 178.049 175.900 -0.422 0.000 1.152 280 Y CA 1.722 59.600 58.100 -0.369 0.000 1.136 280 Y CB -0.770 37.351 38.460 -0.566 0.000 0.975 280 Y HN 0.133 nan 8.280 nan 0.000 0.498 281 A N 0.461 122.855 122.820 -0.711 0.000 1.933 281 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 281 A C 2.224 179.589 177.584 -0.365 0.000 1.175 281 A CA 1.997 53.663 52.037 -0.617 0.000 0.628 281 A CB -0.598 18.163 19.000 -0.398 0.000 0.814 281 A HN 0.566 nan 8.150 nan 0.000 0.444 282 K N -1.069 119.183 120.400 -0.248 0.000 2.097 282 K HA -0.187 4.131 4.320 -0.002 0.000 0.206 282 K C 2.326 178.831 176.600 -0.159 0.000 1.049 282 K CA 1.566 57.763 56.287 -0.150 0.000 0.933 282 K CB -0.114 32.330 32.500 -0.093 0.000 0.717 282 K HN 0.484 nan 8.250 nan 0.000 0.442 283 Q N 1.032 120.714 119.800 -0.197 0.000 2.167 283 Q HA -0.094 4.244 4.340 -0.002 0.000 0.202 283 Q C 1.841 177.722 176.000 -0.198 0.000 0.970 283 Q CA 1.101 56.810 55.803 -0.156 0.000 0.855 283 Q CB -0.023 28.648 28.738 -0.111 0.000 0.911 283 Q HN 0.055 nan 8.270 nan 0.000 0.438 284 V N 0.554 120.257 119.914 -0.352 0.000 2.287 284 V HA -0.312 3.807 4.120 -0.002 0.000 0.248 284 V C 2.285 178.295 176.094 -0.141 0.000 1.053 284 V CA 2.369 64.487 62.300 -0.303 0.000 1.027 284 V CB -0.475 31.077 31.823 -0.452 0.000 0.646 284 V HN 0.376 nan 8.190 nan 0.000 0.447 285 R N -0.509 119.918 120.500 -0.122 0.000 2.075 285 R HA -0.112 4.226 4.340 -0.002 0.000 0.232 285 R C 2.423 178.693 176.300 -0.050 0.000 1.126 285 R CA 1.823 57.889 56.100 -0.056 0.000 0.963 285 R CB -0.779 29.498 30.300 -0.038 0.000 0.858 285 R HN 0.493 nan 8.270 nan 0.000 0.435 286 T N 1.387 115.905 114.554 -0.060 0.000 2.684 286 T HA -0.123 4.226 4.350 -0.002 0.000 0.267 286 T C 1.500 176.178 174.700 -0.036 0.000 1.036 286 T CA 1.530 63.605 62.100 -0.043 0.000 1.148 286 T CB -0.300 68.543 68.868 -0.042 0.000 0.863 286 T HN 0.230 nan 8.240 nan 0.000 0.436 287 N N 1.374 120.049 118.700 -0.041 0.000 2.166 287 N HA -0.003 4.736 4.740 -0.002 0.000 0.186 287 N C 2.027 177.524 175.510 -0.022 0.000 1.019 287 N CA 1.300 54.337 53.050 -0.023 0.000 0.856 287 N CB -0.588 37.888 38.487 -0.018 0.000 0.993 287 N HN 0.448 nan 8.380 nan 0.000 0.426 288 A N 0.843 123.644 122.820 -0.031 0.000 1.969 288 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 288 A C 2.095 179.659 177.584 -0.033 0.000 1.169 288 A CA 0.974 52.990 52.037 -0.034 0.000 0.635 288 A CB -0.262 18.715 19.000 -0.037 0.000 0.810 288 A HN 0.145 nan 8.150 nan 0.000 0.445 289 Q N -0.154 119.628 119.800 -0.029 0.000 2.084 289 Q HA -0.110 4.228 4.340 -0.002 0.000 0.202 289 Q C 2.336 178.324 176.000 -0.020 0.000 0.978 289 Q CA 1.612 57.399 55.803 -0.026 0.000 0.844 289 Q CB -0.795 27.928 28.738 -0.024 0.000 0.898 289 Q HN 0.493 nan 8.270 nan 0.000 0.426 290 V N 1.291 121.194 119.914 -0.018 0.000 2.295 290 V HA -0.249 3.869 4.120 -0.002 0.000 0.246 290 V C 2.383 178.470 176.094 -0.011 0.000 1.049 290 V CA 1.569 63.861 62.300 -0.014 0.000 1.024 290 V CB -0.750 31.065 31.823 -0.013 0.000 0.648 290 V HN 0.239 nan 8.190 nan 0.000 0.447 291 L N 0.993 122.209 121.223 -0.012 0.000 2.012 291 L HA -0.130 4.209 4.340 -0.002 0.000 0.210 291 L C 2.465 179.328 176.870 -0.013 0.000 1.073 291 L CA 2.507 57.339 54.840 -0.013 0.000 0.748 291 L CB -1.069 40.978 42.059 -0.019 0.000 0.891 291 L HN 0.223 nan 8.230 nan 0.000 0.431 292 A N -0.387 122.422 122.820 -0.019 0.000 1.883 292 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 292 A C 2.113 179.699 177.584 0.003 0.000 1.186 292 A CA 2.018 54.045 52.037 -0.016 0.000 0.624 292 A CB -0.865 18.118 19.000 -0.029 0.000 0.822 292 A HN 0.628 nan 8.150 nan 0.000 0.444 293 N N 0.014 118.714 118.700 -0.000 0.000 2.142 293 N HA -0.101 4.638 4.740 -0.002 0.000 0.186 293 N C 1.723 177.246 175.510 0.022 0.000 1.023 293 N CA 1.541 54.595 53.050 0.007 0.000 0.852 293 N CB -0.600 37.887 38.487 -0.001 0.000 0.998 293 N HN 0.261 nan 8.380 nan 0.000 0.424 294 V N 1.875 121.800 119.914 0.018 0.000 2.295 294 V HA -0.126 3.993 4.120 -0.002 0.000 0.246 294 V C 1.619 177.755 176.094 0.069 0.000 1.049 294 V CA 0.895 63.213 62.300 0.030 0.000 1.024 294 V CB -0.408 31.421 31.823 0.010 0.000 0.648 294 V HN 0.159 nan 8.190 nan 0.000 0.447 298 R N 1.635 122.214 120.500 0.132 0.000 2.325 298 R HA 0.112 4.450 4.340 -0.002 0.000 0.214 298 R C 0.099 176.449 176.300 0.083 0.000 0.961 298 R CA 0.226 56.427 56.100 0.168 0.000 1.086 298 R CB -0.021 30.465 30.300 0.311 0.000 1.037 298 R HN 0.078 nan 8.270 nan 0.000 0.493 299 K N -0.579 119.847 120.400 0.042 0.000 3.379 299 K HA -0.153 4.165 4.320 -0.002 0.000 0.300 299 K C -0.521 175.973 176.600 -0.177 0.000 1.302 299 K CA 0.685 56.924 56.287 -0.079 0.000 0.877 299 K CB -2.247 30.168 32.500 -0.143 0.000 1.343 299 K HN 0.100 nan 8.250 nan 0.000 0.488 300 F N 1.131 121.123 119.950 0.070 0.000 2.379 300 F HA 0.360 4.886 4.527 -0.002 0.000 0.332 300 F C 1.113 176.941 175.800 0.047 0.000 1.096 300 F CA -0.733 57.326 58.000 0.098 0.000 1.105 300 F CB 0.914 40.004 39.000 0.150 0.000 1.189 300 F HN -0.225 nan 8.300 nan 0.000 0.515 301 K N 2.806 123.331 120.400 0.208 0.000 2.234 301 K HA 0.527 4.845 4.320 -0.002 0.000 0.282 301 K C -1.506 175.115 176.600 0.034 0.000 1.039 301 K CA -0.055 56.279 56.287 0.078 0.000 0.928 301 K CB 0.458 32.974 32.500 0.028 0.000 1.039 301 K HN 0.607 nan 8.250 nan 0.000 0.470 302 L N 4.382 125.604 121.223 -0.001 0.000 2.329 302 L HA 0.431 4.769 4.340 -0.002 0.000 0.279 302 L C -0.458 176.371 176.870 -0.069 0.000 1.014 302 L CA -1.715 53.096 54.840 -0.048 0.000 0.814 302 L CB 1.994 44.030 42.059 -0.038 0.000 1.257 302 L HN 0.371 nan 8.230 nan 0.000 0.424 303 V N 2.757 122.613 119.914 -0.098 0.000 2.540 303 V HA -0.064 4.054 4.120 -0.002 0.000 0.297 303 V C 1.141 177.177 176.094 -0.097 0.000 1.024 303 V CA 1.190 63.434 62.300 -0.093 0.000 1.105 303 V CB 0.778 32.540 31.823 -0.102 0.000 0.938 303 V HN 1.162 nan 8.190 nan 0.000 0.482 304 S N 2.775 118.428 115.700 -0.079 0.000 3.127 304 S HA -0.254 4.215 4.470 -0.002 0.000 0.281 304 S C 0.372 174.931 174.600 -0.068 0.000 1.293 304 S CA 0.824 58.975 58.200 -0.081 0.000 1.156 304 S CB -1.892 61.230 63.200 -0.130 0.000 1.389 304 S HN 1.184 nan 8.310 nan 0.000 0.672 305 D N 0.317 120.684 120.400 -0.057 0.000 2.772 305 D HA 0.005 4.644 4.640 -0.002 0.000 0.233 305 D C 0.792 177.066 176.300 -0.043 0.000 1.143 305 D CA 2.280 56.256 54.000 -0.040 0.000 0.700 305 D CB -1.647 39.135 40.800 -0.030 0.000 1.076 305 D HN 1.943 nan 8.370 nan 0.000 0.430 306 G N -2.118 106.647 108.800 -0.060 0.000 2.350 306 G HA2 0.426 4.384 3.960 -0.002 0.000 0.276 306 G HA3 0.426 4.384 3.960 -0.002 0.000 0.276 306 G C -1.199 173.650 174.900 -0.086 0.000 1.313 306 G CA 0.186 45.250 45.100 -0.060 0.000 0.903 306 G HN 0.464 nan 8.290 nan 0.000 0.490 307 T N -1.435 113.072 114.554 -0.079 0.000 2.853 307 T HA 0.572 4.921 4.350 -0.002 0.000 0.311 307 T C -0.995 173.665 174.700 -0.066 0.000 1.307 307 T CA 0.140 62.183 62.100 -0.095 0.000 1.019 307 T CB 1.900 70.707 68.868 -0.101 0.000 1.264 307 T HN 0.317 nan 8.240 nan 0.000 0.497 308 D N 1.388 121.754 120.400 -0.057 0.000 2.407 308 D HA 0.186 4.825 4.640 -0.002 0.000 0.208 308 D C 0.749 177.072 176.300 0.038 0.000 1.083 308 D CA 0.344 54.336 54.000 -0.014 0.000 0.844 308 D CB 0.474 41.269 40.800 -0.010 0.000 0.967 308 D HN 0.647 nan 8.370 nan 0.000 0.506 309 N N -0.679 118.043 118.700 0.035 0.000 3.539 309 N HA -0.030 4.709 4.740 -0.002 0.000 0.329 309 N C 0.934 176.492 175.510 0.080 0.000 1.510 309 N CA -0.254 52.869 53.050 0.122 0.000 0.654 309 N CB -0.290 38.351 38.487 0.256 0.000 2.690 309 N HN -0.117 nan 8.380 nan 0.000 0.567 310 H N -0.853 118.220 119.070 0.004 0.000 2.551 310 H HA 0.374 4.929 4.556 -0.002 0.000 0.271 310 H C -0.051 175.265 175.328 -0.019 0.000 0.984 310 H CA -0.295 55.741 56.048 -0.020 0.000 1.164 310 H CB -0.323 29.435 29.762 -0.008 0.000 1.437 310 H HN 0.494 nan 8.280 nan 0.000 0.550 311 L N -0.069 120.848 121.223 -0.510 0.000 2.333 311 L HA 0.725 5.064 4.340 -0.002 0.000 0.263 311 L C -0.565 176.169 176.870 -0.228 0.000 1.014 311 L CA -1.505 53.093 54.840 -0.403 0.000 0.820 311 L CB 2.345 44.067 42.059 -0.563 0.000 1.352 311 L HN -0.094 nan 8.230 nan 0.000 0.421 312 V N 0.081 119.896 119.914 -0.164 0.000 2.876 312 V HA 0.857 4.975 4.120 -0.002 0.000 0.312 312 V C -0.987 175.031 176.094 -0.126 0.000 1.085 312 V CA -0.548 61.673 62.300 -0.130 0.000 0.945 312 V CB 1.650 33.418 31.823 -0.093 0.000 1.017 312 V HN 1.108 nan 8.190 nan 0.000 0.428 316 F N 4.314 124.251 119.950 -0.022 0.000 2.772 316 F HA 0.425 4.951 4.527 -0.002 0.000 0.302 316 F C 1.431 177.140 175.800 -0.152 0.000 1.136 316 F CA -0.535 57.391 58.000 -0.124 0.000 1.322 316 F CB -0.137 38.730 39.000 -0.222 0.000 0.967 316 F HN 0.494 nan 8.300 nan 0.000 0.513 317 L N 0.564 121.797 121.223 0.018 0.000 2.191 317 L HA -0.183 4.155 4.340 -0.002 0.000 0.212 317 L C 1.502 178.358 176.870 -0.024 0.000 1.103 317 L CA 1.304 56.139 54.840 -0.009 0.000 0.769 317 L CB -0.296 41.750 42.059 -0.022 0.000 0.908 317 L HN 0.203 nan 8.230 nan 0.000 0.438 318 D N -0.658 119.729 120.400 -0.021 0.000 2.434 318 D HA 0.060 4.699 4.640 -0.002 0.000 0.232 318 D C 0.458 176.710 176.300 -0.080 0.000 1.166 318 D CA 0.008 53.984 54.000 -0.039 0.000 0.830 318 D CB 0.237 41.020 40.800 -0.027 0.000 0.960 318 D HN 0.123 nan 8.370 nan 0.000 0.497 319 R N -0.188 120.227 120.500 -0.141 0.000 2.836 319 R HA 0.325 4.664 4.340 -0.002 0.000 0.269 319 R C 0.562 176.694 176.300 -0.280 0.000 1.010 319 R CA -0.624 55.292 56.100 -0.306 0.000 0.930 319 R CB 1.153 31.003 30.300 -0.750 0.000 1.218 319 R HN -0.032 nan 8.270 nan 0.000 0.473 320 E N 0.548 120.604 120.200 -0.241 0.000 2.385 320 E HA 0.034 4.382 4.350 -0.002 0.000 0.194 320 E C -0.002 176.573 176.600 -0.042 0.000 1.013 320 E CA 0.632 56.981 56.400 -0.086 0.000 0.866 320 E CB 0.151 29.858 29.700 0.011 0.000 0.832 320 E HN 0.315 nan 8.360 nan 0.000 0.500 321 F N 0.429 120.356 119.950 -0.039 0.000 2.403 321 F HA 0.485 5.011 4.527 -0.002 0.000 0.326 321 F C 0.398 176.169 175.800 -0.048 0.000 1.081 321 F CA -1.424 56.534 58.000 -0.070 0.000 1.041 321 F CB 0.611 39.526 39.000 -0.142 0.000 1.234 321 F HN -0.310 nan 8.300 nan 0.000 0.503 322 S N 0.318 116.155 115.700 0.228 0.000 2.730 322 S HA 0.566 5.034 4.470 -0.002 0.000 0.284 322 S C 1.087 175.887 174.600 0.333 0.000 1.153 322 S CA -0.353 57.972 58.200 0.210 0.000 0.995 322 S CB 0.930 64.221 63.200 0.152 0.000 1.058 322 S HN 1.098 nan 8.310 nan 0.000 0.552 323 G N 0.420 109.447 108.800 0.379 0.000 2.422 323 G HA2 -0.218 3.740 3.960 -0.002 0.000 0.218 323 G HA3 -0.218 3.740 3.960 -0.002 0.000 0.218 323 G C 1.258 176.301 174.900 0.237 0.000 1.146 323 G CA 0.983 46.331 45.100 0.414 0.000 0.769 323 G HN 0.785 nan 8.290 nan 0.000 0.547 324 K N 0.297 120.798 120.400 0.167 0.000 2.032 324 K HA -0.138 4.181 4.320 -0.002 0.000 0.209 324 K C 2.025 178.674 176.600 0.083 0.000 1.048 324 K CA 1.639 57.993 56.287 0.112 0.000 0.927 324 K CB -0.147 32.413 32.500 0.100 0.000 0.712 324 K HN 0.134 nan 8.250 nan 0.000 0.441 325 D N 0.413 120.867 120.400 0.090 0.000 2.104 325 D HA -0.168 4.471 4.640 -0.002 0.000 0.194 325 D C 1.816 178.078 176.300 -0.064 0.000 0.994 325 D CA 1.483 55.499 54.000 0.026 0.000 0.830 325 D CB -0.295 40.543 40.800 0.064 0.000 0.959 325 D HN 0.378 nan 8.370 nan 0.000 0.452 326 A N 0.950 123.735 122.820 -0.057 0.000 1.877 326 A HA -0.219 4.100 4.320 -0.002 0.000 0.216 326 A C 2.002 179.560 177.584 -0.042 0.000 1.186 326 A CA 2.030 53.972 52.037 -0.158 0.000 0.620 326 A CB -0.655 18.301 19.000 -0.074 0.000 0.822 326 A HN 0.134 nan 8.150 nan 0.000 0.443 327 D N -0.076 120.349 120.400 0.042 0.000 2.123 327 D HA -0.132 4.506 4.640 -0.002 0.000 0.196 327 D C 1.834 178.139 176.300 0.008 0.000 0.992 327 D CA 1.359 55.384 54.000 0.040 0.000 0.833 327 D CB -0.230 40.608 40.800 0.065 0.000 0.954 327 D HN 0.427 nan 8.370 nan 0.000 0.455 328 L N -0.152 121.071 121.223 0.000 0.000 2.093 328 L HA -0.053 4.285 4.340 -0.002 0.000 0.208 328 L C 2.599 179.447 176.870 -0.036 0.000 1.085 328 L CA 1.009 55.843 54.840 -0.010 0.000 0.755 328 L CB -0.489 41.567 42.059 -0.005 0.000 0.904 328 L HN 0.043 nan 8.230 nan 0.000 0.435 329 A N 0.028 122.806 122.820 -0.071 0.000 1.877 329 A HA -0.170 4.148 4.320 -0.002 0.000 0.216 329 A C 2.143 179.682 177.584 -0.075 0.000 1.186 329 A CA 1.423 53.402 52.037 -0.097 0.000 0.620 329 A CB -0.558 18.338 19.000 -0.173 0.000 0.822 329 A HN 0.245 nan 8.150 nan 0.000 0.443 330 L N -0.030 121.154 121.223 -0.065 0.000 2.046 330 L HA -0.054 4.285 4.340 -0.002 0.000 0.208 330 L C 2.759 179.617 176.870 -0.020 0.000 1.077 330 L CA 1.858 56.675 54.840 -0.039 0.000 0.747 330 L CB -1.199 40.847 42.059 -0.022 0.000 0.896 330 L HN 0.404 nan 8.230 nan 0.000 0.432 331 G N -0.950 107.842 108.800 -0.013 0.000 2.440 331 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.218 331 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.218 331 G C 1.563 176.459 174.900 -0.007 0.000 1.154 331 G CA 1.012 46.110 45.100 -0.002 0.000 0.767 331 G HN 0.411 nan 8.290 nan 0.000 0.552 332 N N 0.953 119.642 118.700 -0.019 0.000 2.309 332 N HA 0.038 4.777 4.740 -0.002 0.000 0.182 332 N C 1.982 177.476 175.510 -0.027 0.000 1.018 332 N CA 1.106 54.143 53.050 -0.022 0.000 0.876 332 N CB -0.228 38.242 38.487 -0.030 0.000 0.972 332 N HN 0.243 nan 8.380 nan 0.000 0.434 333 A N -1.170 121.629 122.820 -0.033 0.000 2.307 333 A HA 0.475 4.793 4.320 -0.002 0.000 0.218 333 A C 1.327 178.897 177.584 -0.024 0.000 1.228 333 A CA 0.480 52.490 52.037 -0.044 0.000 0.857 333 A CB -0.531 18.432 19.000 -0.061 0.000 0.897 333 A HN 0.360 nan 8.150 nan 0.000 0.495 334 G N -0.882 107.915 108.800 -0.005 0.000 2.141 334 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.242 334 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.242 334 G C -0.015 174.901 174.900 0.027 0.000 0.982 334 G CA 0.233 45.342 45.100 0.014 0.000 0.662 334 G HN 0.468 nan 8.290 nan 0.000 0.527 335 I N 2.265 122.846 120.570 0.019 0.000 2.339 335 I HA 0.432 4.601 4.170 -0.002 0.000 0.290 335 I C 0.814 176.942 176.117 0.018 0.000 0.994 335 I CA -0.352 60.963 61.300 0.024 0.000 1.191 335 I CB 1.792 39.806 38.000 0.024 0.000 1.343 335 I HN 0.217 nan 8.210 nan 0.000 0.458 336 T N 3.408 117.974 114.554 0.020 0.000 2.771 336 T HA 0.835 5.184 4.350 -0.002 0.000 0.291 336 T C -0.157 174.552 174.700 0.015 0.000 0.954 336 T CA -0.503 61.608 62.100 0.019 0.000 1.045 336 T CB 1.659 70.540 68.868 0.021 0.000 0.917 336 T HN 0.721 nan 8.240 nan 0.000 0.484 337 A N 3.155 125.987 122.820 0.020 0.000 2.583 337 A HA 0.885 5.204 4.320 -0.002 0.000 0.299 337 A C -1.052 176.550 177.584 0.030 0.000 1.258 337 A CA -1.123 50.927 52.037 0.022 0.000 0.682 337 A CB 1.253 20.267 19.000 0.024 0.000 1.332 337 A HN 1.111 nan 8.150 nan 0.000 0.485 338 N N 0.158 118.877 118.700 0.033 0.000 2.308 338 N HA 0.307 5.046 4.740 -0.002 0.000 0.283 338 N C -1.203 174.335 175.510 0.047 0.000 1.105 338 N CA -0.649 52.424 53.050 0.039 0.000 0.840 338 N CB 1.798 40.305 38.487 0.033 0.000 1.633 338 N HN 0.864 nan 8.380 nan 0.000 0.476 339 K N 1.054 121.491 120.400 0.062 0.000 2.380 339 K HA 0.202 4.521 4.320 -0.002 0.000 0.267 339 K C -0.944 175.674 176.600 0.031 0.000 0.990 339 K CA -0.122 56.211 56.287 0.076 0.000 0.946 339 K CB 0.484 33.039 32.500 0.091 0.000 0.937 339 K HN 0.693 nan 8.250 nan 0.000 0.491 340 N N 0.123 118.832 118.700 0.015 0.000 2.446 340 N HA 0.111 4.850 4.740 -0.002 0.000 0.272 340 N C -1.619 173.865 175.510 -0.044 0.000 1.127 340 N CA -0.565 52.467 53.050 -0.030 0.000 0.896 340 N CB 1.886 40.346 38.487 -0.045 0.000 1.658 340 N HN 0.813 nan 8.380 nan 0.000 0.483 341 T N -0.771 113.744 114.554 -0.065 0.000 2.813 341 T HA 0.538 4.886 4.350 -0.002 0.000 0.297 341 T C 0.408 175.064 174.700 -0.073 0.000 1.036 341 T CA -0.383 61.676 62.100 -0.068 0.000 1.044 341 T CB 0.689 69.503 68.868 -0.089 0.000 0.993 341 T HN 0.422 nan 8.240 nan 0.000 0.535 342 V N -2.765 117.107 119.914 -0.069 0.000 3.130 342 V HA 0.750 4.869 4.120 -0.002 0.000 0.310 342 V C -3.146 172.915 176.094 -0.055 0.000 1.158 342 V CA -3.191 59.066 62.300 -0.072 0.000 1.029 342 V CB 1.184 32.949 31.823 -0.098 0.000 1.057 342 V HN 0.732 nan 8.190 nan 0.000 0.436 343 P HA 0.356 nan 4.420 nan 0.000 0.265 343 P C 0.879 178.159 177.300 -0.034 0.000 1.193 343 P CA 1.890 64.971 63.100 -0.032 0.000 0.765 343 P CB 0.693 32.380 31.700 -0.022 0.000 0.823 344 G N 1.257 110.040 108.800 -0.028 0.000 2.143 344 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.249 344 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.249 344 G C 0.232 175.116 174.900 -0.025 0.000 0.981 344 G CA -0.020 45.066 45.100 -0.025 0.000 0.665 344 G HN 0.641 nan 8.290 nan 0.000 0.528 345 E N 0.585 120.766 120.200 -0.031 0.000 2.608 345 E HA 0.224 4.573 4.350 -0.002 0.000 0.259 345 E C 1.738 178.327 176.600 -0.018 0.000 0.951 345 E CA 0.845 57.229 56.400 -0.028 0.000 0.945 345 E CB 0.009 29.685 29.700 -0.040 0.000 0.916 345 E HN 0.867 nan 8.360 nan 0.000 0.477 346 I N 0.706 121.271 120.570 -0.009 0.000 4.227 346 I HA 0.337 4.506 4.170 -0.002 0.000 0.334 346 I C 0.433 176.554 176.117 0.007 0.000 1.341 346 I CA -0.479 60.819 61.300 -0.002 0.000 1.123 346 I CB 0.327 38.326 38.000 -0.002 0.000 1.097 346 I HN 0.108 nan 8.210 nan 0.000 0.399 347 R N 1.228 121.735 120.500 0.012 0.000 2.758 347 R HA 0.467 4.805 4.340 -0.002 0.000 0.265 347 R C 0.136 176.452 176.300 0.027 0.000 1.016 347 R CA -0.722 55.394 56.100 0.027 0.000 1.040 347 R CB 1.683 32.008 30.300 0.041 0.000 1.152 347 R HN 0.156 nan 8.270 nan 0.000 0.503 348 S N 1.657 117.390 115.700 0.055 0.000 2.561 348 S HA 0.003 4.472 4.470 -0.002 0.000 0.294 348 S C -1.349 173.268 174.600 0.028 0.000 1.294 348 S CA -1.048 57.201 58.200 0.082 0.000 1.055 348 S CB 0.472 63.772 63.200 0.167 0.000 0.819 348 S HN 0.435 nan 8.310 nan 0.000 0.503 349 P HA 0.013 nan 4.420 nan 0.000 0.234 349 P C 0.478 177.572 177.300 -0.344 0.000 1.167 349 P CA 0.901 63.854 63.100 -0.244 0.000 0.763 349 P CB -0.132 31.334 31.700 -0.390 0.000 0.835 350 F N -1.157 118.797 119.950 0.007 0.000 2.765 350 F HA 0.144 4.670 4.527 -0.003 0.000 0.302 350 F C 2.137 177.952 175.800 0.024 0.000 1.111 350 F CA 0.327 58.335 58.000 0.014 0.000 1.359 350 F CB -0.093 38.913 39.000 0.011 0.000 1.097 350 F HN -0.174 nan 8.300 nan 0.000 0.577 351 I N -1.467 119.190 120.570 0.145 0.000 3.739 351 I HA 0.062 4.231 4.170 -0.002 0.000 0.272 351 I C 0.816 176.988 176.117 0.092 0.000 1.167 351 I CA 1.333 62.704 61.300 0.118 0.000 1.386 351 I CB -0.533 37.532 38.000 0.109 0.000 1.490 351 I HN 0.130 nan 8.210 nan 0.000 0.452 352 T N -0.122 114.469 114.554 0.061 0.000 0.541 352 T HA -0.178 4.170 4.350 -0.002 0.000 0.774 352 T C 0.145 174.901 174.700 0.095 0.000 0.992 352 T CA 0.488 62.615 62.100 0.047 0.000 4.077 352 T CB -1.200 67.686 68.868 0.029 0.000 2.303 352 T HN 0.156 nan 8.240 nan 0.000 0.398 353 S N 1.636 117.380 115.700 0.073 0.000 2.651 353 S HA 0.626 5.095 4.470 -0.002 0.000 0.246 353 S C 0.662 175.294 174.600 0.055 0.000 1.039 353 S CA -0.073 58.197 58.200 0.117 0.000 1.013 353 S CB 0.488 63.715 63.200 0.046 0.000 0.861 353 S HN 1.241 nan 8.310 nan 0.000 0.485 354 G N 0.727 109.548 108.800 0.036 0.000 2.687 354 G HA2 0.710 4.669 3.960 -0.002 0.000 0.291 354 G HA3 0.710 4.669 3.960 -0.002 0.000 0.291 354 G C -2.290 172.591 174.900 -0.032 0.000 1.420 354 G CA -0.595 44.374 45.100 -0.218 0.000 0.796 354 G HN 0.188 nan 8.290 nan 0.000 0.485 355 L N 0.025 121.164 121.223 -0.140 0.000 2.516 355 L HA 0.664 5.002 4.340 -0.002 0.000 0.267 355 L C -0.201 176.641 176.870 -0.046 0.000 0.957 355 L CA -0.637 54.218 54.840 0.026 0.000 0.860 355 L CB 2.062 44.248 42.059 0.211 0.000 1.265 355 L HN 0.628 nan 8.230 nan 0.000 0.403 356 R N 4.757 125.242 120.500 -0.026 0.000 2.312 356 R HA 0.793 5.132 4.340 -0.002 0.000 0.311 356 R C -1.654 174.627 176.300 -0.031 0.000 1.004 356 R CA -0.467 55.605 56.100 -0.048 0.000 0.902 356 R CB 0.789 31.061 30.300 -0.046 0.000 1.073 356 R HN 0.752 nan 8.270 nan 0.000 0.457 357 L N 2.648 123.841 121.223 -0.051 0.000 2.388 357 L HA 0.681 5.020 4.340 -0.002 0.000 0.264 357 L C 0.033 176.869 176.870 -0.056 0.000 0.998 357 L CA -0.862 53.955 54.840 -0.038 0.000 0.817 357 L CB 2.526 44.564 42.059 -0.036 0.000 1.338 357 L HN 0.837 nan 8.230 nan 0.000 0.414 358 G N -1.013 107.771 108.800 -0.026 0.000 2.642 358 G HA2 0.504 4.462 3.960 -0.002 0.000 0.293 358 G HA3 0.504 4.462 3.960 -0.002 0.000 0.293 358 G C 0.116 175.019 174.900 0.006 0.000 1.341 358 G CA 0.107 45.202 45.100 -0.009 0.000 0.916 358 G HN 0.579 nan 8.290 nan 0.000 0.474 359 T N -2.331 112.237 114.554 0.023 0.000 3.023 359 T HA 0.248 4.596 4.350 -0.002 0.000 0.253 359 T C -0.910 173.791 174.700 0.002 0.000 1.038 359 T CA 0.025 62.123 62.100 -0.004 0.000 0.962 359 T CB 0.347 69.203 68.868 -0.019 0.000 1.018 359 T HN 0.213 nan 8.240 nan 0.000 0.521 360 P HA 0.002 nan 4.420 nan 0.000 0.215 360 P C 1.835 179.213 177.300 0.130 0.000 1.153 360 P CA 1.650 64.795 63.100 0.076 0.000 0.853 360 P CB -0.271 31.486 31.700 0.095 0.000 0.788 361 A N -0.763 122.075 122.820 0.031 0.000 1.873 361 A HA -0.129 4.189 4.320 -0.002 0.000 0.215 361 A C 2.235 179.897 177.584 0.130 0.000 1.186 361 A CA 1.284 53.326 52.037 0.009 0.000 0.616 361 A CB -1.588 17.260 19.000 -0.253 0.000 0.823 361 A HN 0.086 nan 8.150 nan 0.000 0.442 362 L N -0.462 120.721 121.223 -0.068 0.000 2.083 362 L HA -0.164 4.175 4.340 -0.002 0.000 0.209 362 L C 2.738 179.523 176.870 -0.143 0.000 1.083 362 L CA 1.775 56.406 54.840 -0.348 0.000 0.752 362 L CB -1.000 40.716 42.059 -0.572 0.000 0.899 362 L HN 0.370 nan 8.230 nan 0.000 0.433 363 T N -0.006 114.562 114.554 0.025 0.000 2.788 363 T HA -0.159 4.190 4.350 -0.002 0.000 0.268 363 T C 2.030 176.903 174.700 0.287 0.000 1.044 363 T CA 1.246 63.423 62.100 0.128 0.000 1.139 363 T CB -0.237 68.636 68.868 0.008 0.000 0.867 363 T HN 0.449 nan 8.240 nan 0.000 0.454 364 A N 2.463 125.503 122.820 0.367 0.000 1.933 364 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 364 A C 2.253 179.913 177.584 0.128 0.000 1.175 364 A CA 1.542 53.736 52.037 0.262 0.000 0.628 364 A CB -0.508 18.658 19.000 0.277 0.000 0.814 364 A HN 0.665 nan 8.150 nan 0.000 0.444 365 R N -1.527 119.035 120.500 0.104 0.000 2.310 365 R HA 0.318 4.657 4.340 -0.002 0.000 0.202 365 R C 1.036 177.487 176.300 0.253 0.000 0.933 365 R CA 0.894 57.011 56.100 0.030 0.000 1.054 365 R CB -0.319 29.915 30.300 -0.110 0.000 0.985 365 R HN 0.771 nan 8.270 nan 0.000 0.489 366 G N 0.318 109.275 108.800 0.261 0.000 2.192 366 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.193 366 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.193 366 G C -0.274 174.789 174.900 0.272 0.000 0.999 366 G CA -0.556 44.755 45.100 0.351 0.000 0.659 366 G HN 0.168 nan 8.290 nan 0.000 0.503 367 F N 2.065 121.870 119.950 -0.242 0.000 2.572 367 F HA 0.516 5.042 4.527 -0.002 0.000 0.370 367 F C 1.237 176.955 175.800 -0.137 0.000 1.103 367 F CA 0.215 57.989 58.000 -0.376 0.000 1.286 367 F CB 0.697 39.503 39.000 -0.322 0.000 1.105 367 F HN 0.090 nan 8.300 nan 0.000 0.583 368 K N 1.890 122.289 120.400 -0.002 0.000 2.158 368 K HA 0.289 4.608 4.320 -0.002 0.000 0.243 368 K C 1.024 177.614 176.600 -0.017 0.000 1.079 368 K CA -0.786 55.510 56.287 0.016 0.000 0.920 368 K CB 0.772 33.288 32.500 0.027 0.000 1.400 368 K HN 0.282 nan 8.250 nan 0.000 0.561 369 E N 1.457 121.649 120.200 -0.015 0.000 2.097 369 E HA -0.224 4.124 4.350 -0.002 0.000 0.196 369 E C 1.742 178.316 176.600 -0.043 0.000 1.000 369 E CA 1.653 58.040 56.400 -0.022 0.000 0.804 369 E CB 0.048 29.737 29.700 -0.018 0.000 0.740 369 E HN 0.331 nan 8.360 nan 0.000 0.454 370 K N 0.783 121.150 120.400 -0.055 0.000 2.057 370 K HA -0.133 4.186 4.320 -0.002 0.000 0.207 370 K C 0.352 176.876 176.600 -0.125 0.000 1.049 370 K CA 0.992 57.236 56.287 -0.073 0.000 0.931 370 K CB 0.107 32.574 32.500 -0.055 0.000 0.714 370 K HN 0.004 nan 8.250 nan 0.000 0.440 374 I N 2.317 122.794 120.570 -0.156 0.000 2.142 374 I HA -0.220 3.948 4.170 -0.002 0.000 0.240 374 I C 2.602 178.538 176.117 -0.301 0.000 1.078 374 I CA 1.831 62.960 61.300 -0.284 0.000 1.343 374 I CB -0.354 37.508 38.000 -0.231 0.000 1.046 374 I HN 0.218 nan 8.210 nan 0.000 0.405 375 V N -2.156 117.722 119.914 -0.059 0.000 2.427 375 V HA -0.193 3.925 4.120 -0.002 0.000 0.248 375 V C 2.367 178.489 176.094 0.047 0.000 1.051 375 V CA 2.056 64.410 62.300 0.089 0.000 1.048 375 V CB -0.923 31.013 31.823 0.188 0.000 0.666 375 V HN 0.305 nan 8.190 nan 0.000 0.456 376 S N 1.212 116.911 115.700 -0.002 0.000 2.368 376 S HA -0.158 4.311 4.470 -0.002 0.000 0.225 376 S C 1.950 176.541 174.600 -0.015 0.000 1.030 376 S CA 1.749 59.944 58.200 -0.008 0.000 0.999 376 S CB -0.682 62.510 63.200 -0.013 0.000 0.844 376 S HN 0.718 nan 8.310 nan 0.000 0.459 377 N N 0.336 118.998 118.700 -0.062 0.000 2.244 377 N HA -0.043 4.696 4.740 -0.002 0.000 0.183 377 N C 1.372 176.900 175.510 0.030 0.000 1.016 377 N CA 0.966 53.987 53.050 -0.049 0.000 0.866 377 N CB -0.300 38.114 38.487 -0.122 0.000 0.980 377 N HN 0.372 nan 8.380 nan 0.000 0.430 378 Y N 1.767 122.075 120.300 0.013 0.000 2.181 378 Y HA -0.018 4.531 4.550 -0.002 0.000 0.288 378 Y C 2.389 178.279 175.900 -0.017 0.000 1.146 378 Y CA 0.185 58.289 58.100 0.006 0.000 1.164 378 Y CB -0.768 37.700 38.460 0.013 0.000 0.982 378 Y HN 0.004 nan 8.280 nan 0.000 0.515 379 I N -0.520 120.126 120.570 0.125 0.000 2.163 379 I HA -0.360 3.809 4.170 -0.002 0.000 0.243 379 I C 2.583 178.653 176.117 -0.078 0.000 1.085 379 I CA 1.354 62.653 61.300 -0.001 0.000 1.347 379 I CB -0.689 37.286 38.000 -0.043 0.000 1.044 379 I HN 0.137 nan 8.210 nan 0.000 0.408 380 A N 0.496 123.284 122.820 -0.054 0.000 1.908 380 A HA -0.258 4.060 4.320 -0.002 0.000 0.218 380 A C 1.940 179.621 177.584 0.162 0.000 1.181 380 A CA 2.173 54.226 52.037 0.026 0.000 0.627 380 A CB -0.628 18.489 19.000 0.195 0.000 0.818 380 A HN 0.375 nan 8.150 nan 0.000 0.445 381 D N 0.052 120.533 120.400 0.134 0.000 2.097 381 D HA -0.135 4.504 4.640 -0.002 0.000 0.195 381 D C 1.867 178.211 176.300 0.073 0.000 0.989 381 D CA 1.358 55.435 54.000 0.129 0.000 0.827 381 D CB -0.390 40.506 40.800 0.160 0.000 0.966 381 D HN 0.538 nan 8.370 nan 0.000 0.456 382 I N 0.615 121.200 120.570 0.024 0.000 2.179 382 I HA -0.233 3.936 4.170 -0.002 0.000 0.242 382 I C 2.342 178.395 176.117 -0.106 0.000 1.088 382 I CA 0.823 62.093 61.300 -0.050 0.000 1.357 382 I CB -0.172 37.782 38.000 -0.077 0.000 1.051 382 I HN -0.037 nan 8.210 nan 0.000 0.409 383 L N 0.003 121.160 121.223 -0.110 0.000 2.376 383 L HA -0.151 4.188 4.340 -0.002 0.000 0.219 383 L C 1.631 178.571 176.870 0.118 0.000 1.133 383 L CA 0.700 55.432 54.840 -0.179 0.000 0.816 383 L CB -0.619 41.322 42.059 -0.196 0.000 0.933 383 L HN 0.252 nan 8.230 nan 0.000 0.449 384 D N -0.356 120.187 120.400 0.239 0.000 2.312 384 D HA -0.093 4.545 4.640 -0.002 0.000 0.211 384 D C 0.519 176.867 176.300 0.079 0.000 0.964 384 D CA 1.097 55.216 54.000 0.198 0.000 0.877 384 D CB 0.183 41.091 40.800 0.180 0.000 0.924 384 D HN 0.143 nan 8.370 nan 0.000 0.515 385 D N -0.112 120.295 120.400 0.010 0.000 2.968 385 D HA 0.003 4.642 4.640 -0.002 0.000 0.301 385 D C 0.969 177.218 176.300 -0.084 0.000 1.226 385 D CA -0.240 53.749 54.000 -0.018 0.000 0.746 385 D CB 0.310 41.110 40.800 -0.001 0.000 1.278 385 D HN -0.236 nan 8.370 nan 0.000 0.544 386 V N 1.586 121.400 119.914 -0.167 0.000 2.594 386 V HA -0.140 3.978 4.120 -0.002 0.000 0.253 386 V C 1.258 177.255 176.094 -0.161 0.000 1.069 386 V CA 1.592 63.724 62.300 -0.279 0.000 1.082 386 V CB -0.132 31.348 31.823 -0.571 0.000 0.680 386 V HN 0.356 nan 8.190 nan 0.000 0.469 387 N N 0.668 119.313 118.700 -0.092 0.000 2.336 387 N HA 0.017 4.756 4.740 -0.002 0.000 0.189 387 N C 0.611 176.095 175.510 -0.044 0.000 1.113 387 N CA 0.090 53.106 53.050 -0.056 0.000 0.858 387 N CB -0.389 38.081 38.487 -0.028 0.000 0.970 387 N HN 0.410 nan 8.380 nan 0.000 0.471 388 N N 1.900 120.572 118.700 -0.047 0.000 2.466 388 N HA -0.045 4.693 4.740 -0.002 0.000 0.263 388 N C 0.922 176.408 175.510 -0.040 0.000 1.178 388 N CA 0.222 53.251 53.050 -0.035 0.000 0.983 388 N CB 0.542 39.013 38.487 -0.028 0.000 1.331 388 N HN 0.215 nan 8.380 nan 0.000 0.500 389 E N 2.401 122.581 120.200 -0.034 0.000 2.152 389 E HA -0.179 4.170 4.350 -0.002 0.000 0.192 389 E C 1.278 177.858 176.600 -0.033 0.000 0.983 389 E CA 0.923 57.302 56.400 -0.034 0.000 0.818 389 E CB 0.280 29.964 29.700 -0.026 0.000 0.758 389 E HN 0.318 nan 8.360 nan 0.000 0.467 390 K N 0.514 120.897 120.400 -0.028 0.000 2.062 390 K HA -0.119 4.199 4.320 -0.002 0.000 0.205 390 K C 1.961 178.539 176.600 -0.037 0.000 1.051 390 K CA 0.854 57.124 56.287 -0.027 0.000 0.941 390 K CB -0.523 31.965 32.500 -0.020 0.000 0.719 390 K HN 0.178 nan 8.250 nan 0.000 0.440 391 L N 1.375 122.576 121.223 -0.037 0.000 2.012 391 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 391 L C 1.999 178.826 176.870 -0.071 0.000 1.073 391 L CA 1.869 56.681 54.840 -0.047 0.000 0.748 391 L CB -0.619 41.419 42.059 -0.034 0.000 0.891 391 L HN 0.330 nan 8.230 nan 0.000 0.431 392 Q N -0.604 119.156 119.800 -0.066 0.000 2.096 392 Q HA -0.242 4.096 4.340 -0.002 0.000 0.204 392 Q C 2.129 178.085 176.000 -0.074 0.000 0.982 392 Q CA 2.123 57.881 55.803 -0.074 0.000 0.850 392 Q CB -0.239 28.462 28.738 -0.061 0.000 0.901 392 Q HN 0.644 nan 8.270 nan 0.000 0.422 393 E N 0.349 120.514 120.200 -0.057 0.000 2.077 393 E HA -0.158 4.190 4.350 -0.002 0.000 0.193 393 E C 1.812 178.374 176.600 -0.062 0.000 0.989 393 E CA 0.917 57.287 56.400 -0.049 0.000 0.800 393 E CB 0.005 29.684 29.700 -0.034 0.000 0.746 393 E HN 0.328 nan 8.360 nan 0.000 0.452 394 N N 0.886 119.543 118.700 -0.072 0.000 2.084 394 N HA -0.122 4.617 4.740 -0.002 0.000 0.190 394 N C 1.896 177.317 175.510 -0.148 0.000 1.030 394 N CA 0.956 53.955 53.050 -0.085 0.000 0.849 394 N CB -0.208 38.237 38.487 -0.070 0.000 1.012 394 N HN 0.176 nan 8.380 nan 0.000 0.423 395 I N 1.153 121.593 120.570 -0.217 0.000 2.286 395 I HA -0.235 3.934 4.170 -0.002 0.000 0.248 395 I C 2.412 178.374 176.117 -0.259 0.000 1.115 395 I CA 0.919 61.981 61.300 -0.398 0.000 1.392 395 I CB -0.170 37.563 38.000 -0.444 0.000 1.065 395 I HN 0.161 nan 8.210 nan 0.000 0.418 396 K N 0.930 121.246 120.400 -0.141 0.000 2.063 396 K HA -0.256 4.063 4.320 -0.002 0.000 0.208 396 K C 2.139 178.709 176.600 -0.050 0.000 1.048 396 K CA 1.644 57.888 56.287 -0.072 0.000 0.928 396 K CB -0.031 32.442 32.500 -0.045 0.000 0.713 396 K HN 0.367 nan 8.250 nan 0.000 0.442 397 Q N -0.033 119.733 119.800 -0.057 0.000 2.050 397 Q HA -0.168 4.171 4.340 -0.002 0.000 0.202 397 Q C 2.005 177.993 176.000 -0.020 0.000 0.980 397 Q CA 1.368 57.154 55.803 -0.030 0.000 0.840 397 Q CB 0.018 28.738 28.738 -0.029 0.000 0.898 397 Q HN 0.315 nan 8.270 nan 0.000 0.424 398 E N 0.677 120.842 120.200 -0.060 0.000 2.110 398 E HA -0.141 4.207 4.350 -0.002 0.000 0.193 398 E C 2.092 178.724 176.600 0.053 0.000 0.988 398 E CA 0.849 57.241 56.400 -0.014 0.000 0.804 398 E CB -0.145 29.510 29.700 -0.075 0.000 0.745 398 E HN 0.391 nan 8.360 nan 0.000 0.458 399 L N 0.606 121.842 121.223 0.023 0.000 2.109 399 L HA -0.127 4.211 4.340 -0.002 0.000 0.207 399 L C 2.387 179.331 176.870 0.124 0.000 1.086 399 L CA 0.996 55.904 54.840 0.112 0.000 0.760 399 L CB -0.276 41.838 42.059 0.092 0.000 0.910 399 L HN 0.057 nan 8.230 nan 0.000 0.437 400 K N 0.358 120.806 120.400 0.079 0.000 2.063 400 K HA -0.198 4.121 4.320 -0.002 0.000 0.208 400 K C 2.103 178.760 176.600 0.095 0.000 1.048 400 K CA 1.349 57.686 56.287 0.083 0.000 0.928 400 K CB -0.096 32.434 32.500 0.051 0.000 0.713 400 K HN 0.268 nan 8.250 nan 0.000 0.442 401 K N 0.684 121.134 120.400 0.083 0.000 2.026 401 K HA -0.140 4.179 4.320 -0.002 0.000 0.208 401 K C 2.133 178.804 176.600 0.117 0.000 1.048 401 K CA 0.964 57.301 56.287 0.082 0.000 0.929 401 K CB -0.216 32.323 32.500 0.065 0.000 0.713 401 K HN 0.005 nan 8.250 nan 0.000 0.439 402 L N 1.273 122.587 121.223 0.152 0.000 2.012 402 L HA -0.160 4.179 4.340 -0.002 0.000 0.210 402 L C 2.222 179.286 176.870 0.323 0.000 1.073 402 L CA 1.911 56.872 54.840 0.201 0.000 0.748 402 L CB -0.715 41.454 42.059 0.183 0.000 0.891 402 L HN 0.144 nan 8.230 nan 0.000 0.431 403 A N -0.910 122.095 122.820 0.308 0.000 1.940 403 A HA -0.230 4.089 4.320 -0.002 0.000 0.219 403 A C 2.443 180.189 177.584 0.270 0.000 1.176 403 A CA 1.950 54.195 52.037 0.347 0.000 0.631 403 A CB -1.185 17.956 19.000 0.234 0.000 0.814 403 A HN 0.688 nan 8.150 nan 0.000 0.446 404 S N 0.103 115.904 115.700 0.168 0.000 2.469 404 S HA -0.114 4.354 4.470 -0.002 0.000 0.238 404 S C 1.232 175.857 174.600 0.042 0.000 0.998 404 S CA 1.217 59.471 58.200 0.091 0.000 0.957 404 S CB -0.557 62.677 63.200 0.058 0.000 0.764 404 S HN 0.613 nan 8.310 nan 0.000 0.514 405 N N 0.131 118.857 118.700 0.044 0.000 2.336 405 N HA 0.204 4.943 4.740 -0.002 0.000 0.189 405 N C -0.976 174.213 175.510 -0.536 0.000 1.113 405 N CA 0.302 53.215 53.050 -0.230 0.000 0.858 405 N CB 0.195 38.493 38.487 -0.314 0.000 0.970 405 N HN 0.459 nan 8.380 nan 0.000 0.471 406 F N 1.235 121.220 119.950 0.060 0.000 2.593 406 F HA 0.388 4.914 4.527 -0.002 0.000 0.336 406 F C -0.414 175.384 175.800 -0.004 0.000 1.491 406 F CA -0.594 57.452 58.000 0.077 0.000 1.114 406 F CB 0.714 39.867 39.000 0.255 0.000 1.468 406 F HN -0.228 nan 8.300 nan 0.000 0.579 407 I N 3.621 124.210 120.570 0.033 0.000 2.321 407 I HA 0.293 4.461 4.170 -0.002 0.000 0.291 407 I C 1.216 177.267 176.117 -0.110 0.000 0.998 407 I CA -0.258 61.019 61.300 -0.039 0.000 1.227 407 I CB 1.258 39.250 38.000 -0.014 0.000 1.368 407 I HN 0.459 nan 8.210 nan 0.000 0.466 408 I N 2.615 123.017 120.570 -0.280 0.000 3.941 408 I HA 0.183 4.352 4.170 -0.002 0.000 0.321 408 I C -0.396 175.535 176.117 -0.311 0.000 1.284 408 I CA 0.237 61.317 61.300 -0.367 0.000 1.226 408 I CB 0.199 37.865 38.000 -0.556 0.000 1.045 408 I HN 0.184 nan 8.210 nan 0.000 0.420 409 Y N 2.930 123.221 120.300 -0.015 0.000 2.341 409 Y HA 0.326 4.875 4.550 -0.002 0.000 0.338 409 Y C 1.186 177.133 175.900 0.077 0.000 0.965 409 Y CA -1.810 56.359 58.100 0.114 0.000 1.108 409 Y CB 1.319 39.877 38.460 0.163 0.000 1.180 409 Y HN 0.129 nan 8.280 nan 0.000 0.458 410 E N 2.579 122.934 120.200 0.257 0.000 2.442 410 E HA 0.132 4.480 4.350 -0.002 0.000 0.195 410 E C -0.082 176.532 176.600 0.024 0.000 1.030 410 E CA 0.058 56.523 56.400 0.108 0.000 0.869 410 E CB 0.551 30.301 29.700 0.083 0.000 0.857 410 E HN 0.684 nan 8.360 nan 0.000 0.505 411 R N -0.505 119.977 120.500 -0.030 0.000 2.733 411 R HA 0.712 5.050 4.340 -0.002 0.000 0.272 411 R C -1.227 174.882 176.300 -0.319 0.000 1.029 411 R CA -0.712 55.253 56.100 -0.224 0.000 0.888 411 R CB 0.918 30.993 30.300 -0.374 0.000 1.251 411 R HN -0.021 nan 8.270 nan 0.000 0.464 414 F N 0.000 119.921 119.950 -0.049 0.000 2.286 414 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 414 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 414 F CB 0.000 38.975 39.000 -0.041 0.000 1.145 414 F HN 0.000 nan 8.300 nan 0.000 0.574