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 3fd6_1_A DATA FIRST_RESID 7 DATA SEQUENCE FNPESYELDK SFRLTRFTEL KGTGCKVPQD VLQKLLESLX XXXXXXXXXX DATA SEQUENCE XXXXMPRLGI GMDTCVIPLR HGGLSLVQTT DYIYPIVDDP YMMGRIACAN DATA SEQUENCE VLSDLYAMGV TECDNMLMLL GVSNKMTDRE RDKVMPLIIQ GFKDAAEEAG DATA SEQUENCE TSVTGGQTVL NPWIVLGGVA TTVCQPNEFI MPDNAVPGDV LVLTKPLGTQ DATA SEQUENCE VAVAVHQWLX XXXXXXXXXX VVTQEDVELA YQEAMMNMAR LNRTAAGLMH DATA SEQUENCE TFNAHAATDI TGFGILGHAQ NLAKQQRNEV SFVIHNLPVL AKMAAVSKAC DATA SEQUENCE GNMFGLMHGT CPETSGGLLI CLPREQAARF CAEIKSPXXX EGHQAWIIGI DATA SEQUENCE VEKGNRTARI IDKPRIIEVA P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.900 175.800 0.167 0.000 0.967 7 F CA 0.000 58.096 58.000 0.161 0.000 1.383 7 F CB 0.000 39.084 39.000 0.141 0.000 1.145 8 N N 8.100 126.639 118.700 -0.268 0.000 2.439 8 N HA 0.466 5.206 4.740 0.000 0.000 0.249 8 N C -2.145 172.980 175.510 -0.642 0.000 1.003 8 N CA -2.450 50.405 53.050 -0.325 0.000 0.942 8 N CB 1.989 40.403 38.487 -0.120 0.000 1.115 8 N HN 0.215 nan 8.380 nan 0.000 0.505 9 P HA -0.163 nan 4.420 nan 0.000 0.212 9 P C 0.478 177.673 177.300 -0.175 0.000 1.178 9 P CA 1.620 64.429 63.100 -0.484 0.000 0.915 9 P CB 0.227 31.898 31.700 -0.048 0.000 0.788 10 E N -0.544 119.600 120.200 -0.093 0.000 2.393 10 E HA -0.125 4.225 4.350 0.000 0.000 0.201 10 E C 1.739 178.306 176.600 -0.055 0.000 1.025 10 E CA 0.873 57.247 56.400 -0.042 0.000 0.856 10 E CB -0.546 29.138 29.700 -0.026 0.000 0.771 10 E HN 0.249 nan 8.360 nan 0.000 0.526 11 S N -0.174 115.474 115.700 -0.085 0.000 2.515 11 S HA -0.069 4.401 4.470 0.000 0.000 0.231 11 S C 0.465 174.941 174.600 -0.207 0.000 0.987 11 S CA 0.641 58.768 58.200 -0.122 0.000 0.936 11 S CB 0.033 63.164 63.200 -0.116 0.000 0.766 11 S HN 0.329 nan 8.310 nan 0.000 0.528 12 Y N 0.811 121.052 120.300 -0.098 0.000 2.699 12 Y HA 0.379 4.929 4.550 0.000 0.000 0.282 12 Y C 1.042 176.919 175.900 -0.038 0.000 1.058 12 Y CA 0.127 58.207 58.100 -0.033 0.000 1.194 12 Y CB -0.561 37.922 38.460 0.037 0.000 1.193 12 Y HN 0.255 nan 8.280 nan 0.000 0.562 13 E N -0.699 119.523 120.200 0.037 0.000 3.146 13 E HA -0.253 4.097 4.350 0.000 0.000 0.277 13 E C -0.237 176.379 176.600 0.028 0.000 1.003 13 E CA 1.314 57.728 56.400 0.022 0.000 0.861 13 E CB -2.139 27.572 29.700 0.019 0.000 1.436 13 E HN 0.291 nan 8.360 nan 0.000 0.455 14 L N 1.320 122.562 121.223 0.031 0.000 2.416 14 L HA 0.525 4.865 4.340 0.000 0.000 0.262 14 L C 0.884 177.772 176.870 0.031 0.000 1.093 14 L CA -0.679 54.158 54.840 -0.004 0.000 0.801 14 L CB 1.357 43.359 42.059 -0.094 0.000 1.191 14 L HN 0.351 nan 8.230 nan 0.000 0.459 15 D N 0.728 121.169 120.400 0.069 0.000 2.372 15 D HA 0.171 4.812 4.640 0.000 0.000 0.243 15 D C 0.894 177.261 176.300 0.113 0.000 1.297 15 D CA 0.323 54.380 54.000 0.094 0.000 0.958 15 D CB 0.475 41.349 40.800 0.123 0.000 1.114 15 D HN 0.512 nan 8.370 nan 0.000 0.496 16 K N -0.302 120.154 120.400 0.093 0.000 2.137 16 K HA -0.052 4.269 4.320 0.000 0.000 0.202 16 K C 1.891 178.561 176.600 0.116 0.000 1.052 16 K CA 1.418 57.755 56.287 0.084 0.000 0.961 16 K CB -0.845 31.686 32.500 0.050 0.000 0.741 16 K HN 0.448 nan 8.250 nan 0.000 0.452 17 S N -0.522 115.252 115.700 0.123 0.000 2.603 17 S HA 0.189 4.659 4.470 0.000 0.000 0.220 17 S C 0.551 175.237 174.600 0.143 0.000 0.967 17 S CA -0.529 57.733 58.200 0.103 0.000 0.920 17 S CB -0.833 62.408 63.200 0.067 0.000 0.773 17 S HN 0.431 nan 8.310 nan 0.000 0.529 18 F N 3.775 123.777 119.950 0.087 0.000 2.529 18 F HA 0.443 4.970 4.527 0.000 0.000 0.365 18 F C 0.436 176.323 175.800 0.145 0.000 1.102 18 F CA -0.200 57.880 58.000 0.134 0.000 1.271 18 F CB 0.470 39.587 39.000 0.196 0.000 1.120 18 F HN -0.009 nan 8.300 nan 0.000 0.579 19 R N 7.275 127.425 120.500 -0.583 0.000 2.515 19 R HA 0.162 4.503 4.340 0.000 0.000 0.291 19 R C 0.258 176.186 176.300 -0.620 0.000 1.046 19 R CA -0.791 55.086 56.100 -0.371 0.000 0.914 19 R CB 1.294 31.475 30.300 -0.198 0.000 1.191 19 R HN 0.848 nan 8.270 nan 0.000 0.435 20 L N 2.772 123.827 121.223 -0.280 0.000 2.129 20 L HA -0.186 4.154 4.340 0.000 0.000 0.212 20 L C 1.758 178.639 176.870 0.019 0.000 1.087 20 L CA 2.452 57.279 54.840 -0.022 0.000 0.757 20 L CB -0.265 41.869 42.059 0.126 0.000 0.896 20 L HN 0.818 nan 8.230 nan 0.000 0.434 21 T N -3.773 110.737 114.554 -0.074 0.000 3.163 21 T HA -0.135 4.215 4.350 0.000 0.000 0.260 21 T C 1.882 176.453 174.700 -0.215 0.000 1.156 21 T CA 0.726 62.773 62.100 -0.090 0.000 1.072 21 T CB -0.580 68.255 68.868 -0.055 0.000 0.937 21 T HN 0.421 nan 8.240 nan 0.000 0.528 22 R N 0.395 120.662 120.500 -0.388 0.000 2.189 22 R HA 0.057 4.397 4.340 0.000 0.000 0.223 22 R C 0.059 175.961 176.300 -0.664 0.000 1.092 22 R CA 0.797 56.529 56.100 -0.614 0.000 0.989 22 R CB -0.294 29.448 30.300 -0.930 0.000 0.876 22 R HN 0.458 nan 8.270 nan 0.000 0.457 23 F N 0.309 120.162 119.950 -0.161 0.000 2.899 23 F HA 0.351 4.878 4.527 0.000 0.000 0.308 23 F C 0.113 175.743 175.800 -0.283 0.000 1.221 23 F CA -0.047 57.896 58.000 -0.095 0.000 1.265 23 F CB 0.848 39.855 39.000 0.012 0.000 1.253 23 F HN -0.116 nan 8.300 nan 0.000 0.534 24 T N -1.177 113.042 114.554 -0.558 0.000 2.632 24 T HA 0.192 4.542 4.350 0.000 0.000 0.290 24 T C -1.782 172.302 174.700 -1.027 0.000 1.899 24 T CA -0.742 60.492 62.100 -1.445 0.000 0.946 24 T CB 1.137 69.426 68.868 -0.965 0.000 2.024 24 T HN -0.019 nan 8.240 nan 0.000 0.471 25 E N 0.847 120.360 120.200 -1.145 0.000 2.244 25 E HA 0.540 4.890 4.350 0.000 0.000 0.266 25 E C -1.049 175.365 176.600 -0.311 0.000 0.914 25 E CA -0.776 55.326 56.400 -0.497 0.000 0.794 25 E CB 2.362 31.896 29.700 -0.278 0.000 1.210 25 E HN 0.502 nan 8.360 nan 0.000 0.414 26 L N 1.905 123.049 121.223 -0.131 0.000 2.276 26 L HA 0.330 4.671 4.340 0.000 0.000 0.286 26 L C -0.774 176.100 176.870 0.007 0.000 1.061 26 L CA 0.072 54.894 54.840 -0.030 0.000 0.807 26 L CB 0.423 42.518 42.059 0.060 0.000 1.177 26 L HN 0.300 nan 8.230 nan 0.000 0.429 27 K N 3.100 123.510 120.400 0.017 0.000 2.345 27 K HA 0.487 4.807 4.320 0.000 0.000 0.255 27 K C 0.925 177.530 176.600 0.008 0.000 0.934 27 K CA -0.070 56.226 56.287 0.015 0.000 0.801 27 K CB 1.825 34.343 32.500 0.029 0.000 1.137 27 K HN 0.714 nan 8.250 nan 0.000 0.424 28 G N 0.531 109.275 108.800 -0.094 0.000 2.462 28 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 28 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 28 G C 1.039 175.912 174.900 -0.045 0.000 1.121 28 G CA 1.680 46.626 45.100 -0.258 0.000 0.758 28 G HN 0.688 nan 8.290 nan 0.000 0.559 29 T N -2.795 111.755 114.554 -0.007 0.000 3.092 29 T HA 0.496 4.846 4.350 0.000 0.000 0.258 29 T C 1.056 175.807 174.700 0.086 0.000 1.031 29 T CA 0.789 62.918 62.100 0.049 0.000 0.925 29 T CB 0.487 69.369 68.868 0.023 0.000 1.036 29 T HN 1.497 nan 8.240 nan 0.000 0.544 30 G N -0.205 108.645 108.800 0.084 0.000 2.710 30 G HA2 -0.162 3.799 3.960 0.000 0.000 0.668 30 G HA3 -0.162 3.799 3.960 0.000 0.000 0.668 30 G C 0.403 175.369 174.900 0.110 0.000 1.320 30 G CA -0.510 44.648 45.100 0.095 0.000 0.860 30 G HN 0.360 nan 8.290 nan 0.000 0.538 31 C N 0.548 119.927 119.300 0.131 0.000 2.912 31 C HA 0.310 4.770 4.460 0.000 0.000 0.274 31 C C 1.459 176.545 174.990 0.161 0.000 1.248 31 C CA 0.227 59.365 59.018 0.201 0.000 1.694 31 C CB -1.016 26.949 27.740 0.374 0.000 2.024 31 C HN 0.564 nan 8.230 nan 0.000 0.605 32 K N 1.270 121.723 120.400 0.088 0.000 2.319 32 K HA 0.278 4.598 4.320 0.000 0.000 0.265 32 K C -0.138 176.544 176.600 0.138 0.000 1.000 32 K CA -0.077 56.246 56.287 0.060 0.000 0.943 32 K CB 0.662 33.148 32.500 -0.025 0.000 0.950 32 K HN -0.028 nan 8.250 nan 0.000 0.485 33 V N 4.531 124.524 119.914 0.132 0.000 2.673 33 V HA 0.005 4.125 4.120 0.000 0.000 0.303 33 V C -1.890 174.327 176.094 0.206 0.000 1.046 33 V CA -1.196 61.188 62.300 0.139 0.000 1.126 33 V CB 0.265 32.154 31.823 0.109 0.000 0.934 33 V HN 0.709 nan 8.190 nan 0.000 0.487 34 P HA 0.056 nan 4.420 nan 0.000 0.269 34 P C 0.616 177.864 177.300 -0.086 0.000 1.215 34 P CA -0.053 63.073 63.100 0.044 0.000 0.780 34 P CB 0.499 32.190 31.700 -0.015 0.000 0.898 35 Q N 1.347 120.859 119.800 -0.481 0.000 2.096 35 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 35 Q C 1.480 177.308 176.000 -0.288 0.000 0.982 35 Q CA 1.965 57.337 55.803 -0.717 0.000 0.850 35 Q CB -0.175 27.829 28.738 -1.224 0.000 0.901 35 Q HN 0.571 nan 8.270 nan 0.000 0.422 36 D N -0.999 119.272 120.400 -0.215 0.000 2.149 36 D HA -0.123 4.517 4.640 0.000 0.000 0.201 36 D C 1.845 178.105 176.300 -0.067 0.000 0.972 36 D CA 1.060 54.987 54.000 -0.122 0.000 0.835 36 D CB -0.319 40.418 40.800 -0.105 0.000 0.966 36 D HN 0.214 nan 8.370 nan 0.000 0.476 37 V N 1.169 121.054 119.914 -0.050 0.000 2.295 37 V HA -0.220 3.901 4.120 0.000 0.000 0.246 37 V C 2.752 178.850 176.094 0.006 0.000 1.049 37 V CA 1.400 63.692 62.300 -0.014 0.000 1.024 37 V CB -0.728 31.096 31.823 0.003 0.000 0.648 37 V HN 0.142 nan 8.190 nan 0.000 0.447 38 L N 0.041 121.278 121.223 0.023 0.000 2.012 38 L HA -0.243 4.097 4.340 0.000 0.000 0.210 38 L C 2.555 179.444 176.870 0.031 0.000 1.073 38 L CA 2.340 57.210 54.840 0.050 0.000 0.748 38 L CB -0.747 41.379 42.059 0.111 0.000 0.891 38 L HN 0.379 nan 8.230 nan 0.000 0.431 39 Q N -0.723 119.083 119.800 0.009 0.000 2.135 39 Q HA -0.312 4.028 4.340 0.000 0.000 0.204 39 Q C 2.184 178.184 176.000 -0.001 0.000 0.981 39 Q CA 2.089 57.893 55.803 0.001 0.000 0.856 39 Q CB -0.032 28.692 28.738 -0.023 0.000 0.902 39 Q HN 0.441 nan 8.270 nan 0.000 0.425 40 K N 0.447 120.844 120.400 -0.005 0.000 1.973 40 K HA -0.122 4.198 4.320 0.000 0.000 0.210 40 K C 1.957 178.560 176.600 0.005 0.000 1.045 40 K CA 1.543 57.828 56.287 -0.003 0.000 0.937 40 K CB -0.536 31.959 32.500 -0.007 0.000 0.721 40 K HN 0.262 nan 8.250 nan 0.000 0.438 41 L N 0.732 121.962 121.223 0.012 0.000 2.081 41 L HA -0.134 4.206 4.340 0.000 0.000 0.212 41 L C 1.466 178.347 176.870 0.018 0.000 1.080 41 L CA 0.846 55.696 54.840 0.017 0.000 0.754 41 L CB -0.527 41.546 42.059 0.024 0.000 0.893 41 L HN 0.167 nan 8.230 nan 0.000 0.433 42 L N 0.364 121.600 121.223 0.021 0.000 2.930 42 L HA -0.009 4.331 4.340 0.000 0.000 0.250 42 L C 1.557 178.435 176.870 0.014 0.000 1.320 42 L CA 0.152 55.005 54.840 0.021 0.000 1.163 42 L CB -0.495 41.581 42.059 0.029 0.000 1.542 42 L HN 0.327 nan 8.230 nan 0.000 0.428 43 E N -0.007 120.199 120.200 0.010 0.000 2.162 43 E HA -0.091 4.260 4.350 0.000 0.000 0.193 43 E C 2.154 178.757 176.600 0.005 0.000 0.953 43 E CA 0.921 57.324 56.400 0.006 0.000 0.849 43 E CB 0.337 30.039 29.700 0.003 0.000 0.810 43 E HN 0.567 nan 8.360 nan 0.000 0.470 44 S N 0.892 116.595 115.700 0.006 0.000 2.419 44 S HA -0.088 4.382 4.470 0.000 0.000 0.235 44 S C 1.322 175.926 174.600 0.006 0.000 1.019 44 S CA 0.466 58.669 58.200 0.005 0.000 0.982 44 S CB -0.434 62.769 63.200 0.006 0.000 0.789 44 S HN 0.047 nan 8.310 nan 0.000 0.490 62 P HA 0.435 nan 4.420 nan 0.000 0.269 62 P C -1.290 176.054 177.300 0.072 0.000 1.209 62 P CA -0.265 62.911 63.100 0.127 0.000 0.776 62 P CB 0.449 32.286 31.700 0.228 0.000 0.876 63 R N 0.811 121.329 120.500 0.030 0.000 2.698 63 R HA 0.794 5.134 4.340 0.000 0.000 0.275 63 R C -1.885 174.404 176.300 -0.017 0.000 1.001 63 R CA -1.170 54.922 56.100 -0.013 0.000 0.896 63 R CB 1.082 31.377 30.300 -0.008 0.000 1.218 63 R HN 0.281 nan 8.270 nan 0.000 0.462 64 L N 1.669 122.867 121.223 -0.041 0.000 2.441 64 L HA 0.610 4.950 4.340 0.000 0.000 0.270 64 L C -0.287 176.566 176.870 -0.028 0.000 0.973 64 L CA -0.040 54.782 54.840 -0.030 0.000 0.842 64 L CB 1.963 43.995 42.059 -0.044 0.000 1.239 64 L HN 0.955 nan 8.230 nan 0.000 0.406 65 G N 4.325 113.117 108.800 -0.013 0.000 2.531 65 G HA2 0.408 4.368 3.960 0.000 0.000 0.253 65 G HA3 0.408 4.368 3.960 0.000 0.000 0.253 65 G C 0.137 175.036 174.900 -0.001 0.000 1.439 65 G CA -0.915 44.180 45.100 -0.008 0.000 1.056 65 G HN 0.627 nan 8.290 nan 0.000 0.555 66 I N 0.343 120.916 120.570 0.005 0.000 2.948 66 I HA 0.243 4.413 4.170 0.000 0.000 0.290 66 I C 1.576 177.706 176.117 0.022 0.000 1.226 66 I CA 2.039 63.348 61.300 0.015 0.000 1.413 66 I CB 0.770 38.781 38.000 0.018 0.000 1.352 66 I HN 0.846 nan 8.210 nan 0.000 0.597 67 G N 4.069 112.889 108.800 0.035 0.000 2.617 67 G HA2 -0.129 3.831 3.960 0.000 0.000 0.197 67 G HA3 -0.129 3.831 3.960 0.000 0.000 0.197 67 G C 0.150 175.086 174.900 0.061 0.000 1.017 67 G CA -0.473 44.654 45.100 0.046 0.000 0.713 67 G HN 0.354 nan 8.290 nan 0.000 0.481 68 M N 0.429 120.058 119.600 0.048 0.000 2.407 68 M HA 0.508 4.988 4.480 0.000 0.000 0.235 68 M C 0.836 177.162 176.300 0.044 0.000 0.846 68 M CA -0.349 54.984 55.300 0.056 0.000 1.540 68 M CB -0.186 32.441 32.600 0.045 0.000 1.274 68 M HN -0.016 nan 8.290 nan 0.000 0.802 69 D N 0.165 120.585 120.400 0.033 0.000 2.301 69 D HA 0.048 4.688 4.640 0.000 0.000 0.206 69 D C 0.493 176.785 176.300 -0.013 0.000 0.979 69 D CA 0.818 54.825 54.000 0.012 0.000 0.874 69 D CB 0.745 41.553 40.800 0.013 0.000 0.968 69 D HN 0.682 nan 8.370 nan 0.000 0.510 70 T N -1.472 113.070 114.554 -0.019 0.000 2.841 70 T HA 0.438 4.788 4.350 0.000 0.000 0.296 70 T C 0.054 174.726 174.700 -0.047 0.000 1.166 70 T CA -1.009 61.067 62.100 -0.040 0.000 1.007 70 T CB 1.877 70.710 68.868 -0.059 0.000 1.253 70 T HN 0.161 nan 8.240 nan 0.000 0.511 71 C N 0.812 120.078 119.300 -0.057 0.000 2.382 71 C HA 0.910 5.370 4.460 0.000 0.000 0.363 71 C C -0.106 174.811 174.990 -0.121 0.000 1.213 71 C CA -0.680 58.297 59.018 -0.068 0.000 2.363 71 C CB 0.034 27.745 27.740 -0.048 0.000 2.397 71 C HN 0.790 nan 8.230 nan 0.000 0.573 72 V N 3.648 123.476 119.914 -0.144 0.000 2.419 72 V HA 0.394 4.514 4.120 0.000 0.000 0.287 72 V C -0.712 175.298 176.094 -0.140 0.000 1.017 72 V CA -0.163 61.999 62.300 -0.230 0.000 0.844 72 V CB 1.086 32.667 31.823 -0.404 0.000 1.011 72 V HN 0.764 nan 8.190 nan 0.000 0.429 73 I N 6.747 127.253 120.570 -0.107 0.000 2.390 73 I HA 0.427 4.597 4.170 0.000 0.000 0.283 73 I C -2.449 173.646 176.117 -0.038 0.000 1.016 73 I CA -2.964 58.301 61.300 -0.057 0.000 1.151 73 I CB 1.490 39.465 38.000 -0.041 0.000 1.293 73 I HN 0.330 nan 8.210 nan 0.000 0.458 74 P HA 0.121 nan 4.420 nan 0.000 0.266 74 P C -0.269 177.024 177.300 -0.012 0.000 1.195 74 P CA -0.125 62.977 63.100 0.004 0.000 0.768 74 P CB 0.718 32.428 31.700 0.017 0.000 0.838 75 L N 3.562 124.780 121.223 -0.007 0.000 2.376 75 L HA 0.374 4.714 4.340 0.000 0.000 0.267 75 L C 2.042 178.850 176.870 -0.103 0.000 1.035 75 L CA -0.301 54.509 54.840 -0.049 0.000 0.800 75 L CB 0.557 42.611 42.059 -0.009 0.000 1.290 75 L HN 0.457 nan 8.230 nan 0.000 0.462 76 R N -0.177 120.173 120.500 -0.250 0.000 2.090 76 R HA 0.021 4.361 4.340 0.000 0.000 0.228 76 R C -0.192 175.942 176.300 -0.277 0.000 1.110 76 R CA 0.541 56.448 56.100 -0.320 0.000 0.973 76 R CB -0.410 29.595 30.300 -0.491 0.000 0.869 76 R HN 0.485 nan 8.270 nan 0.000 0.440 77 H N 0.430 119.511 119.070 0.019 0.000 2.620 77 H HA 0.239 4.796 4.556 0.000 0.000 0.313 77 H C 1.101 176.443 175.328 0.025 0.000 1.075 77 H CA 0.088 56.147 56.048 0.019 0.000 1.397 77 H CB 1.308 31.080 29.762 0.017 0.000 1.446 77 H HN 0.482 nan 8.280 nan 0.000 0.493 78 G N 2.420 111.298 108.800 0.130 0.000 2.175 78 G HA2 -0.318 3.642 3.960 0.000 0.000 0.265 78 G HA3 -0.318 3.642 3.960 0.000 0.000 0.265 78 G C 1.162 176.102 174.900 0.066 0.000 0.979 78 G CA 0.656 45.808 45.100 0.087 0.000 0.663 78 G HN 1.365 nan 8.290 nan 0.000 0.533 79 G N -1.277 107.557 108.800 0.058 0.000 2.225 79 G HA2 -0.203 3.757 3.960 0.000 0.000 0.267 79 G HA3 -0.203 3.757 3.960 0.000 0.000 0.267 79 G C 0.363 175.311 174.900 0.080 0.000 1.024 79 G CA 0.819 45.953 45.100 0.056 0.000 0.784 79 G HN 1.343 nan 8.290 nan 0.000 0.507 80 L N 0.062 121.337 121.223 0.086 0.000 2.399 80 L HA 0.671 5.011 4.340 0.000 0.000 0.265 80 L C 0.547 177.479 176.870 0.104 0.000 1.089 80 L CA -0.615 54.289 54.840 0.107 0.000 0.802 80 L CB 1.759 43.880 42.059 0.102 0.000 1.180 80 L HN 0.128 nan 8.230 nan 0.000 0.454 81 S N 1.960 117.737 115.700 0.129 0.000 2.502 81 S HA 0.486 4.956 4.470 0.000 0.000 0.304 81 S C -0.809 173.805 174.600 0.023 0.000 1.097 81 S CA -0.542 57.698 58.200 0.066 0.000 1.045 81 S CB 1.847 65.082 63.200 0.059 0.000 1.019 81 S HN 0.374 nan 8.310 nan 0.000 0.481 82 L N 4.669 125.884 121.223 -0.013 0.000 2.281 82 L HA 0.570 4.911 4.340 0.000 0.000 0.285 82 L C -1.104 175.724 176.870 -0.071 0.000 1.074 82 L CA 0.013 54.841 54.840 -0.020 0.000 0.817 82 L CB 0.504 42.558 42.059 -0.008 0.000 1.168 82 L HN 0.434 nan 8.230 nan 0.000 0.434 83 V N 6.466 126.340 119.914 -0.068 0.000 2.357 83 V HA 0.560 4.680 4.120 0.000 0.000 0.284 83 V C -0.187 175.872 176.094 -0.058 0.000 1.018 83 V CA -0.421 61.820 62.300 -0.099 0.000 0.841 83 V CB 1.077 32.831 31.823 -0.116 0.000 0.991 83 V HN 0.935 nan 8.190 nan 0.000 0.437 84 Q N 2.733 122.498 119.800 -0.057 0.000 2.626 84 Q HA 0.880 5.220 4.340 0.000 0.000 0.300 84 Q C -1.099 174.876 176.000 -0.042 0.000 0.988 84 Q CA -0.896 54.882 55.803 -0.042 0.000 0.761 84 Q CB 2.762 31.485 28.738 -0.026 0.000 1.494 84 Q HN 0.492 nan 8.270 nan 0.000 0.439 85 T N -0.358 114.175 114.554 -0.035 0.000 2.977 85 T HA 0.464 4.815 4.350 0.000 0.000 0.345 85 T C -1.829 172.859 174.700 -0.019 0.000 1.562 85 T CA -0.117 61.962 62.100 -0.034 0.000 1.090 85 T CB 2.257 71.092 68.868 -0.055 0.000 1.383 85 T HN 0.732 nan 8.240 nan 0.000 0.484 86 T N 1.933 116.482 114.554 -0.007 0.000 2.906 86 T HA 0.709 5.059 4.350 0.000 0.000 0.295 86 T C -1.975 172.734 174.700 0.016 0.000 1.061 86 T CA -0.410 61.700 62.100 0.017 0.000 1.000 86 T CB 1.833 70.723 68.868 0.036 0.000 1.103 86 T HN 0.765 nan 8.240 nan 0.000 0.486 87 D N 0.858 121.285 120.400 0.046 0.000 2.655 87 D HA 0.605 5.246 4.640 0.000 0.000 0.229 87 D C -1.793 174.583 176.300 0.127 0.000 1.229 87 D CA -0.317 53.697 54.000 0.023 0.000 0.807 87 D CB 1.398 42.185 40.800 -0.021 0.000 1.514 87 D HN 0.591 nan 8.370 nan 0.000 0.444 88 Y N 1.505 121.757 120.300 -0.080 0.000 2.581 88 Y HA 0.703 5.253 4.550 0.000 0.000 0.337 88 Y C -1.461 174.310 175.900 -0.216 0.000 1.108 88 Y CA -1.018 57.013 58.100 -0.115 0.000 1.033 88 Y CB 0.800 39.198 38.460 -0.104 0.000 1.318 88 Y HN 0.504 nan 8.280 nan 0.000 0.459 89 I N -1.022 119.461 120.570 -0.145 0.000 3.458 89 I HA 0.724 4.894 4.170 0.000 0.000 0.316 89 I C -1.847 174.064 176.117 -0.342 0.000 1.202 89 I CA -1.588 59.508 61.300 -0.341 0.000 0.929 89 I CB 2.328 40.236 38.000 -0.154 0.000 1.340 89 I HN 0.652 nan 8.210 nan 0.000 0.481 90 Y N -0.612 119.755 120.300 0.112 0.000 2.621 90 Y HA 0.654 5.204 4.550 0.000 0.000 0.334 90 Y C -2.532 173.392 175.900 0.039 0.000 1.074 90 Y CA -2.857 55.304 58.100 0.102 0.000 1.149 90 Y CB 0.195 38.698 38.460 0.072 0.000 1.302 90 Y HN 0.244 nan 8.280 nan 0.000 0.501 91 P HA 0.090 nan 4.420 nan 0.000 0.264 91 P C 0.480 177.820 177.300 0.067 0.000 1.193 91 P CA 0.603 63.767 63.100 0.106 0.000 0.763 91 P CB 0.341 32.105 31.700 0.106 0.000 0.810 92 I N 1.726 122.326 120.570 0.049 0.000 4.471 92 I HA 0.200 4.371 4.170 0.000 0.000 0.326 92 I C 0.248 176.408 176.117 0.071 0.000 1.300 92 I CA -0.119 61.204 61.300 0.039 0.000 1.237 92 I CB 0.529 38.540 38.000 0.019 0.000 1.195 92 I HN 0.050 nan 8.210 nan 0.000 0.427 93 V N -1.398 118.566 119.914 0.082 0.000 3.046 93 V HA 0.564 4.684 4.120 0.000 0.000 0.316 93 V C -0.284 175.915 176.094 0.174 0.000 1.104 93 V CA -0.419 61.994 62.300 0.189 0.000 1.006 93 V CB 2.056 33.911 31.823 0.052 0.000 1.058 93 V HN 0.044 nan 8.190 nan 0.000 0.440 94 D N 1.060 121.622 120.400 0.270 0.000 2.358 94 D HA 0.166 4.806 4.640 0.000 0.000 0.224 94 D C -0.328 176.072 176.300 0.166 0.000 1.123 94 D CA 0.590 54.715 54.000 0.208 0.000 0.833 94 D CB 0.380 41.323 40.800 0.238 0.000 0.946 94 D HN 0.794 nan 8.370 nan 0.000 0.505 95 D N 0.514 120.972 120.400 0.097 0.000 2.477 95 D HA 0.173 4.813 4.640 0.000 0.000 0.239 95 D C -1.828 174.380 176.300 -0.152 0.000 1.102 95 D CA -2.302 51.675 54.000 -0.038 0.000 0.901 95 D CB 1.861 42.748 40.800 0.144 0.000 1.026 95 D HN -0.194 nan 8.370 nan 0.000 0.515 96 P HA -0.191 nan 4.420 nan 0.000 0.216 96 P C 1.114 178.354 177.300 -0.100 0.000 1.150 96 P CA 0.997 63.960 63.100 -0.229 0.000 0.843 96 P CB -0.004 31.479 31.700 -0.360 0.000 0.787 97 Y N -0.360 119.839 120.300 -0.168 0.000 2.114 97 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 97 Y C 2.234 178.109 175.900 -0.042 0.000 1.143 97 Y CA 1.814 59.874 58.100 -0.066 0.000 1.135 97 Y CB -0.790 37.656 38.460 -0.023 0.000 0.980 97 Y HN -0.215 nan 8.280 nan 0.000 0.499 98 M N -0.603 119.017 119.600 0.034 0.000 2.149 98 M HA -0.233 4.247 4.480 0.000 0.000 0.261 98 M C 2.290 178.501 176.300 -0.148 0.000 1.064 98 M CA 1.680 56.939 55.300 -0.068 0.000 1.102 98 M CB -1.190 31.415 32.600 0.007 0.000 1.369 98 M HN 0.518 nan 8.290 nan 0.000 0.408 99 M N 0.401 119.939 119.600 -0.103 0.000 2.213 99 M HA -0.050 4.430 4.480 0.000 0.000 0.263 99 M C 1.940 178.192 176.300 -0.080 0.000 1.062 99 M CA 1.726 56.980 55.300 -0.076 0.000 1.105 99 M CB -1.066 31.515 32.600 -0.033 0.000 1.385 99 M HN 0.250 nan 8.290 nan 0.000 0.417 100 G N -0.547 108.187 108.800 -0.110 0.000 2.430 100 G HA2 -0.133 3.827 3.960 0.000 0.000 0.216 100 G HA3 -0.133 3.827 3.960 0.000 0.000 0.216 100 G C 1.621 176.410 174.900 -0.185 0.000 1.146 100 G CA 0.202 45.272 45.100 -0.050 0.000 0.793 100 G HN 0.318 nan 8.290 nan 0.000 0.537 101 R N 0.523 120.832 120.500 -0.319 0.000 2.080 101 R HA -0.000 4.340 4.340 0.000 0.000 0.236 101 R C 2.527 178.673 176.300 -0.257 0.000 1.137 101 R CA 0.923 56.828 56.100 -0.326 0.000 0.943 101 R CB -0.988 29.124 30.300 -0.312 0.000 0.846 101 R HN 0.422 nan 8.270 nan 0.000 0.431 102 I N 0.765 121.220 120.570 -0.191 0.000 2.226 102 I HA -0.262 3.908 4.170 0.000 0.000 0.245 102 I C 2.591 178.618 176.117 -0.150 0.000 1.100 102 I CA 1.302 62.513 61.300 -0.148 0.000 1.374 102 I CB -0.617 37.315 38.000 -0.114 0.000 1.057 102 I HN 0.111 nan 8.210 nan 0.000 0.413 103 A N 0.142 122.886 122.820 -0.126 0.000 1.859 103 A HA -0.333 3.987 4.320 0.000 0.000 0.217 103 A C 2.579 180.008 177.584 -0.258 0.000 1.198 103 A CA 2.224 54.216 52.037 -0.076 0.000 0.629 103 A CB -1.482 17.592 19.000 0.124 0.000 0.830 103 A HN 0.613 nan 8.150 nan 0.000 0.446 104 C N -0.806 118.086 119.300 -0.680 0.000 2.425 104 C HA 0.109 4.569 4.460 0.000 0.000 0.277 104 C C 3.163 177.882 174.990 -0.452 0.000 1.280 104 C CA 1.154 59.543 59.018 -1.049 0.000 1.744 104 C CB -1.433 25.413 27.740 -1.490 0.000 1.989 104 C HN 0.670 nan 8.230 nan 0.000 0.491 105 A N 0.284 122.925 122.820 -0.298 0.000 1.898 105 A HA -0.158 4.163 4.320 0.000 0.000 0.216 105 A C 1.996 179.511 177.584 -0.116 0.000 1.181 105 A CA 2.103 54.050 52.037 -0.149 0.000 0.620 105 A CB -0.884 18.049 19.000 -0.112 0.000 0.819 105 A HN 0.678 nan 8.150 nan 0.000 0.442 106 N N 0.160 118.783 118.700 -0.128 0.000 2.120 106 N HA -0.139 4.601 4.740 0.000 0.000 0.188 106 N C 1.569 177.015 175.510 -0.106 0.000 1.024 106 N CA 1.772 54.760 53.050 -0.104 0.000 0.852 106 N CB -0.389 38.041 38.487 -0.095 0.000 1.003 106 N HN 0.193 nan 8.380 nan 0.000 0.424 107 V N 0.868 120.718 119.914 -0.106 0.000 2.255 107 V HA -0.228 3.892 4.120 0.000 0.000 0.247 107 V C 2.289 178.293 176.094 -0.149 0.000 1.051 107 V CA 1.519 63.767 62.300 -0.088 0.000 1.018 107 V CB -0.702 31.100 31.823 -0.034 0.000 0.641 107 V HN 0.313 nan 8.190 nan 0.000 0.445 108 L N -0.032 121.069 121.223 -0.203 0.000 2.291 108 L HA -0.101 4.239 4.340 0.000 0.000 0.214 108 L C 2.682 179.226 176.870 -0.543 0.000 1.120 108 L CA 1.204 55.813 54.840 -0.385 0.000 0.799 108 L CB -0.507 41.349 42.059 -0.338 0.000 0.925 108 L HN 0.363 nan 8.230 nan 0.000 0.446 109 S N -0.067 115.505 115.700 -0.214 0.000 2.374 109 S HA -0.246 4.224 4.470 0.000 0.000 0.227 109 S C 1.685 176.224 174.600 -0.101 0.000 1.037 109 S CA 1.721 59.884 58.200 -0.062 0.000 1.024 109 S CB -0.173 63.007 63.200 -0.033 0.000 0.861 109 S HN 0.447 nan 8.310 nan 0.000 0.456 110 D N 0.971 121.289 120.400 -0.137 0.000 2.117 110 D HA -0.069 4.572 4.640 0.000 0.000 0.197 110 D C 2.027 178.266 176.300 -0.101 0.000 0.987 110 D CA 0.956 54.897 54.000 -0.098 0.000 0.829 110 D CB -0.319 40.428 40.800 -0.089 0.000 0.961 110 D HN 0.394 nan 8.370 nan 0.000 0.460 111 L N 0.133 121.234 121.223 -0.204 0.000 2.042 111 L HA -0.236 4.104 4.340 0.000 0.000 0.210 111 L C 2.540 179.375 176.870 -0.059 0.000 1.076 111 L CA 1.214 55.937 54.840 -0.194 0.000 0.749 111 L CB -0.576 41.268 42.059 -0.359 0.000 0.893 111 L HN 0.107 nan 8.230 nan 0.000 0.432 112 Y N -0.284 120.036 120.300 0.033 0.000 2.314 112 Y HA -0.060 4.490 4.550 0.000 0.000 0.293 112 Y C 2.594 178.528 175.900 0.057 0.000 1.129 112 Y CA 0.362 58.493 58.100 0.052 0.000 1.201 112 Y CB -1.089 37.394 38.460 0.038 0.000 0.999 112 Y HN 0.101 nan 8.280 nan 0.000 0.541 113 A N -0.628 122.289 122.820 0.161 0.000 2.125 113 A HA -0.148 4.172 4.320 0.000 0.000 0.219 113 A C 2.057 179.703 177.584 0.104 0.000 1.156 113 A CA 1.336 53.437 52.037 0.106 0.000 0.671 113 A CB -0.482 18.553 19.000 0.057 0.000 0.794 113 A HN 0.257 nan 8.150 nan 0.000 0.459 114 M N -2.128 117.542 119.600 0.115 0.000 2.509 114 M HA 0.151 4.631 4.480 0.000 0.000 0.250 114 M C 1.563 177.975 176.300 0.187 0.000 1.132 114 M CA 0.977 56.357 55.300 0.132 0.000 1.080 114 M CB -0.458 32.206 32.600 0.106 0.000 1.408 114 M HN 0.761 nan 8.290 nan 0.000 0.484 115 G N 0.316 109.247 108.800 0.218 0.000 2.176 115 G HA2 -0.181 3.779 3.960 0.000 0.000 0.232 115 G HA3 -0.181 3.779 3.960 0.000 0.000 0.232 115 G C 0.099 175.240 174.900 0.402 0.000 0.986 115 G CA 0.067 45.335 45.100 0.280 0.000 0.643 115 G HN 0.299 nan 8.290 nan 0.000 0.522 116 V N 2.637 122.750 119.914 0.332 0.000 2.415 116 V HA 0.386 4.506 4.120 0.000 0.000 0.267 116 V C 1.861 178.151 176.094 0.326 0.000 1.042 116 V CA 0.987 63.457 62.300 0.283 0.000 1.000 116 V CB 0.645 32.589 31.823 0.202 0.000 1.015 116 V HN 0.658 nan 8.190 nan 0.000 0.478 117 T N 0.887 115.586 114.554 0.241 0.000 3.067 117 T HA 0.100 4.450 4.350 0.000 0.000 0.261 117 T C 0.493 175.326 174.700 0.221 0.000 1.110 117 T CA 0.166 62.397 62.100 0.218 0.000 1.113 117 T CB 0.172 69.080 68.868 0.067 0.000 0.917 117 T HN 0.575 nan 8.240 nan 0.000 0.499 118 E N 0.449 120.746 120.200 0.161 0.000 2.183 118 E HA 0.454 4.804 4.350 0.000 0.000 0.271 118 E C -1.247 175.411 176.600 0.096 0.000 0.919 118 E CA -0.891 55.577 56.400 0.114 0.000 0.781 118 E CB 1.715 31.455 29.700 0.068 0.000 1.140 118 E HN 0.211 nan 8.360 nan 0.000 0.402 119 C N 3.347 122.693 119.300 0.076 0.000 2.281 119 C HA 0.275 4.736 4.460 0.000 0.000 0.323 119 C C 1.074 176.086 174.990 0.036 0.000 1.270 119 C CA -0.509 58.531 59.018 0.038 0.000 1.559 119 C CB -0.471 27.279 27.740 0.016 0.000 2.239 119 C HN 0.598 nan 8.230 nan 0.000 0.488 120 D N 2.677 123.096 120.400 0.031 0.000 2.183 120 D HA 0.029 4.670 4.640 0.000 0.000 0.203 120 D C 0.322 176.638 176.300 0.026 0.000 0.969 120 D CA 1.534 55.551 54.000 0.029 0.000 0.842 120 D CB 0.134 40.951 40.800 0.028 0.000 0.957 120 D HN 0.756 nan 8.370 nan 0.000 0.484 121 N N -1.341 117.372 118.700 0.023 0.000 2.636 121 N HA 0.283 5.023 4.740 0.000 0.000 0.261 121 N C -1.820 173.708 175.510 0.030 0.000 1.195 121 N CA -0.395 52.670 53.050 0.026 0.000 0.902 121 N CB 1.699 40.198 38.487 0.020 0.000 1.627 121 N HN -0.276 nan 8.380 nan 0.000 0.491 122 M N 2.356 121.983 119.600 0.046 0.000 2.464 122 M HA 0.530 5.011 4.480 0.000 0.000 0.308 122 M C -1.263 175.068 176.300 0.052 0.000 1.127 122 M CA -0.732 54.612 55.300 0.072 0.000 0.913 122 M CB 1.984 34.670 32.600 0.143 0.000 1.689 122 M HN 0.309 nan 8.290 nan 0.000 0.445 123 L N 2.620 123.867 121.223 0.041 0.000 2.342 123 L HA 0.675 5.015 4.340 0.000 0.000 0.271 123 L C -0.756 176.086 176.870 -0.046 0.000 1.008 123 L CA -0.593 54.241 54.840 -0.010 0.000 0.818 123 L CB 2.216 44.266 42.059 -0.015 0.000 1.296 123 L HN 0.704 nan 8.230 nan 0.000 0.427 124 M N 3.656 123.156 119.600 -0.166 0.000 2.227 124 M HA 0.497 4.977 4.480 0.000 0.000 0.335 124 M C -1.469 174.689 176.300 -0.238 0.000 1.053 124 M CA -0.674 54.413 55.300 -0.354 0.000 0.973 124 M CB 1.550 33.718 32.600 -0.721 0.000 1.623 124 M HN 0.493 nan 8.290 nan 0.000 0.434 125 L N 6.150 127.266 121.223 -0.179 0.000 2.275 125 L HA 0.558 4.898 4.340 0.000 0.000 0.288 125 L C -0.956 175.836 176.870 -0.130 0.000 1.046 125 L CA -0.465 54.297 54.840 -0.129 0.000 0.805 125 L CB 1.127 43.134 42.059 -0.087 0.000 1.193 125 L HN 0.656 nan 8.230 nan 0.000 0.426 126 L N 2.306 123.459 121.223 -0.116 0.000 2.370 126 L HA 0.776 5.116 4.340 0.000 0.000 0.266 126 L C 0.037 176.874 176.870 -0.055 0.000 1.002 126 L CA -0.652 54.141 54.840 -0.079 0.000 0.818 126 L CB 2.295 44.300 42.059 -0.090 0.000 1.325 126 L HN 0.657 nan 8.230 nan 0.000 0.418 127 G N 1.399 110.194 108.800 -0.008 0.000 2.702 127 G HA2 0.553 4.513 3.960 0.000 0.000 0.295 127 G HA3 0.553 4.513 3.960 0.000 0.000 0.295 127 G C -1.095 173.825 174.900 0.032 0.000 1.446 127 G CA -0.305 44.804 45.100 0.015 0.000 0.983 127 G HN 0.236 nan 8.290 nan 0.000 0.520 128 V N 1.974 121.890 119.914 0.003 0.000 2.406 128 V HA 0.365 4.485 4.120 0.000 0.000 0.272 128 V C 1.030 177.123 176.094 -0.001 0.000 1.043 128 V CA -0.525 61.767 62.300 -0.013 0.000 0.915 128 V CB 1.342 33.148 31.823 -0.030 0.000 0.988 128 V HN 0.762 nan 8.190 nan 0.000 0.466 129 S N 3.945 119.633 115.700 -0.020 0.000 2.533 129 S HA 0.031 4.501 4.470 0.000 0.000 0.282 129 S C 1.392 176.006 174.600 0.024 0.000 1.304 129 S CA -0.335 57.884 58.200 0.031 0.000 1.063 129 S CB 0.200 63.416 63.200 0.026 0.000 0.881 129 S HN 0.944 nan 8.310 nan 0.000 0.493 130 N N 4.563 123.303 118.700 0.067 0.000 2.571 130 N HA -0.011 4.729 4.740 0.000 0.000 0.189 130 N C 0.638 176.209 175.510 0.102 0.000 1.154 130 N CA 0.530 53.617 53.050 0.061 0.000 0.907 130 N CB 0.013 38.526 38.487 0.044 0.000 0.977 130 N HN 0.423 nan 8.380 nan 0.000 0.449 131 K N 0.245 120.751 120.400 0.177 0.000 2.361 131 K HA 0.164 4.484 4.320 0.000 0.000 0.194 131 K C 0.846 177.633 176.600 0.310 0.000 1.032 131 K CA 0.043 56.486 56.287 0.261 0.000 1.048 131 K CB 0.037 32.754 32.500 0.362 0.000 0.842 131 K HN 0.546 nan 8.250 nan 0.000 0.526 132 M N 1.035 120.722 119.600 0.145 0.000 2.216 132 M HA 0.216 4.696 4.480 0.000 0.000 0.356 132 M C 0.424 176.773 176.300 0.080 0.000 1.205 132 M CA -0.447 54.897 55.300 0.073 0.000 1.122 132 M CB 0.798 33.178 32.600 -0.365 0.000 1.571 132 M HN -0.065 nan 8.290 nan 0.000 0.464 133 T N -0.641 113.989 114.554 0.127 0.000 2.788 133 T HA -0.008 4.342 4.350 0.000 0.000 0.333 133 T C 0.501 175.223 174.700 0.037 0.000 1.090 133 T CA 0.392 62.541 62.100 0.083 0.000 1.094 133 T CB 0.374 69.296 68.868 0.091 0.000 0.999 133 T HN 0.765 nan 8.240 nan 0.000 0.549 134 D N -0.008 120.408 120.400 0.028 0.000 2.144 134 D HA -0.069 4.572 4.640 0.000 0.000 0.200 134 D C 2.227 178.531 176.300 0.005 0.000 0.978 134 D CA 1.094 55.101 54.000 0.011 0.000 0.833 134 D CB -0.302 40.506 40.800 0.013 0.000 0.961 134 D HN 0.721 nan 8.370 nan 0.000 0.470 135 R N 1.240 121.748 120.500 0.013 0.000 2.096 135 R HA -0.126 4.214 4.340 0.000 0.000 0.235 135 R C 1.627 177.916 176.300 -0.017 0.000 1.127 135 R CA 1.290 57.394 56.100 0.006 0.000 0.968 135 R CB -0.110 30.200 30.300 0.016 0.000 0.861 135 R HN 0.174 nan 8.270 nan 0.000 0.440 136 E N 0.318 120.505 120.200 -0.021 0.000 2.051 136 E HA -0.211 4.140 4.350 0.000 0.000 0.192 136 E C 2.208 178.760 176.600 -0.080 0.000 0.991 136 E CA 1.315 57.667 56.400 -0.080 0.000 0.799 136 E CB -0.152 29.562 29.700 0.023 0.000 0.748 136 E HN 0.339 nan 8.360 nan 0.000 0.449 137 R N 0.999 121.468 120.500 -0.052 0.000 2.091 137 R HA -0.180 4.160 4.340 0.000 0.000 0.238 137 R C 1.443 177.719 176.300 -0.040 0.000 1.136 137 R CA 1.894 57.960 56.100 -0.056 0.000 0.959 137 R CB -0.006 30.267 30.300 -0.045 0.000 0.856 137 R HN 0.090 nan 8.270 nan 0.000 0.437 138 D N 0.021 120.407 120.400 -0.024 0.000 2.224 138 D HA -0.094 4.546 4.640 0.000 0.000 0.205 138 D C 1.519 177.820 176.300 0.002 0.000 0.965 138 D CA 0.818 54.813 54.000 -0.008 0.000 0.852 138 D CB 0.183 40.984 40.800 0.003 0.000 0.947 138 D HN 0.175 nan 8.370 nan 0.000 0.494 139 K N 0.385 120.779 120.400 -0.011 0.000 2.067 139 K HA 0.053 4.373 4.320 0.000 0.000 0.203 139 K C 2.256 178.820 176.600 -0.059 0.000 1.048 139 K CA 0.259 56.548 56.287 0.004 0.000 0.954 139 K CB -0.731 31.778 32.500 0.015 0.000 0.737 139 K HN 0.037 nan 8.250 nan 0.000 0.444 140 V N 1.761 121.615 119.914 -0.100 0.000 2.453 140 V HA -0.173 3.948 4.120 0.000 0.000 0.247 140 V C 2.359 178.407 176.094 -0.075 0.000 1.048 140 V CA 1.216 63.446 62.300 -0.118 0.000 1.049 140 V CB -0.368 31.412 31.823 -0.073 0.000 0.672 140 V HN 0.191 nan 8.190 nan 0.000 0.457 141 M N -0.322 119.249 119.600 -0.049 0.000 2.099 141 M HA -0.040 4.440 4.480 0.000 0.000 0.262 141 M C 0.040 176.329 176.300 -0.019 0.000 1.067 141 M CA 1.776 57.055 55.300 -0.035 0.000 1.124 141 M CB -2.573 30.006 32.600 -0.034 0.000 1.353 141 M HN 0.247 nan 8.290 nan 0.000 0.410 142 P HA -0.069 nan 4.420 nan 0.000 0.222 142 P C 1.879 179.205 177.300 0.043 0.000 1.147 142 P CA 0.991 64.104 63.100 0.022 0.000 0.790 142 P CB -0.130 31.592 31.700 0.038 0.000 0.780 143 L N -1.490 119.744 121.223 0.018 0.000 2.068 143 L HA -0.083 4.257 4.340 0.000 0.000 0.204 143 L C 2.373 179.281 176.870 0.063 0.000 1.076 143 L CA 1.167 56.036 54.840 0.048 0.000 0.753 143 L CB -0.696 41.321 42.059 -0.069 0.000 0.910 143 L HN -0.090 nan 8.230 nan 0.000 0.439 144 I N 0.258 120.826 120.570 -0.004 0.000 2.151 144 I HA -0.362 3.808 4.170 0.000 0.000 0.243 144 I C 2.419 178.550 176.117 0.023 0.000 1.080 144 I CA 1.696 62.990 61.300 -0.010 0.000 1.339 144 I CB -0.254 37.739 38.000 -0.012 0.000 1.039 144 I HN 0.213 nan 8.210 nan 0.000 0.409 145 I N 0.240 120.823 120.570 0.022 0.000 2.361 145 I HA -0.304 3.866 4.170 0.000 0.000 0.251 145 I C 2.628 178.792 176.117 0.079 0.000 1.133 145 I CA 1.204 62.519 61.300 0.026 0.000 1.413 145 I CB -0.400 37.593 38.000 -0.012 0.000 1.073 145 I HN 0.355 nan 8.210 nan 0.000 0.424 146 Q N 1.480 121.339 119.800 0.098 0.000 2.046 146 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 146 Q C 2.238 178.301 176.000 0.106 0.000 0.975 146 Q CA 2.156 58.054 55.803 0.159 0.000 0.836 146 Q CB -0.478 28.413 28.738 0.255 0.000 0.896 146 Q HN 0.443 nan 8.270 nan 0.000 0.428 147 G N -0.463 108.253 108.800 -0.140 0.000 2.442 147 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 147 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 147 G C 1.231 175.980 174.900 -0.251 0.000 1.141 147 G CA 0.692 45.401 45.100 -0.651 0.000 0.763 147 G HN 0.445 nan 8.290 nan 0.000 0.554 148 F N 1.051 120.890 119.950 -0.184 0.000 2.113 148 F HA 0.060 4.587 4.527 0.000 0.000 0.297 148 F C 2.688 178.452 175.800 -0.060 0.000 1.103 148 F CA 1.890 59.826 58.000 -0.107 0.000 1.248 148 F CB 0.037 38.993 39.000 -0.074 0.000 0.999 148 F HN 0.084 nan 8.300 nan 0.000 0.475 149 K N 0.269 120.804 120.400 0.225 0.000 2.002 149 K HA -0.215 4.106 4.320 0.000 0.000 0.209 149 K C 1.650 178.304 176.600 0.089 0.000 1.048 149 K CA 2.172 58.553 56.287 0.158 0.000 0.930 149 K CB -0.355 32.219 32.500 0.124 0.000 0.714 149 K HN 0.160 nan 8.250 nan 0.000 0.438 150 D N 0.497 120.943 120.400 0.078 0.000 2.123 150 D HA -0.151 4.489 4.640 0.000 0.000 0.196 150 D C 1.796 178.112 176.300 0.026 0.000 0.992 150 D CA 1.448 55.493 54.000 0.076 0.000 0.833 150 D CB -0.314 40.577 40.800 0.151 0.000 0.954 150 D HN 0.393 nan 8.370 nan 0.000 0.455 151 A N 0.939 123.735 122.820 -0.040 0.000 1.902 151 A HA -0.027 4.294 4.320 0.000 0.000 0.217 151 A C 2.308 179.855 177.584 -0.062 0.000 1.181 151 A CA 2.189 54.174 52.037 -0.087 0.000 0.623 151 A CB -0.768 18.107 19.000 -0.210 0.000 0.818 151 A HN 0.237 nan 8.150 nan 0.000 0.443 152 A N -0.451 122.338 122.820 -0.050 0.000 1.902 152 A HA -0.191 4.129 4.320 0.000 0.000 0.217 152 A C 1.965 179.568 177.584 0.031 0.000 1.181 152 A CA 1.847 53.886 52.037 0.003 0.000 0.623 152 A CB -0.587 18.457 19.000 0.074 0.000 0.818 152 A HN 0.624 nan 8.150 nan 0.000 0.443 153 E N -0.603 119.619 120.200 0.038 0.000 2.070 153 E HA -0.261 4.089 4.350 0.000 0.000 0.197 153 E C 2.059 178.679 176.600 0.033 0.000 1.004 153 E CA 1.464 57.888 56.400 0.039 0.000 0.805 153 E CB -0.141 29.586 29.700 0.045 0.000 0.744 153 E HN 0.770 nan 8.360 nan 0.000 0.451 154 E N -0.292 119.924 120.200 0.027 0.000 2.160 154 E HA -0.212 4.138 4.350 0.000 0.000 0.195 154 E C 1.591 178.209 176.600 0.030 0.000 0.991 154 E CA 1.033 57.447 56.400 0.023 0.000 0.810 154 E CB -0.080 29.629 29.700 0.015 0.000 0.742 154 E HN 0.278 nan 8.360 nan 0.000 0.466 155 A N -0.002 122.846 122.820 0.046 0.000 2.208 155 A HA 0.228 4.548 4.320 0.000 0.000 0.209 155 A C 1.641 179.270 177.584 0.076 0.000 1.161 155 A CA 0.896 52.986 52.037 0.089 0.000 0.782 155 A CB -0.304 18.763 19.000 0.112 0.000 0.816 155 A HN 0.473 nan 8.150 nan 0.000 0.477 156 G N -1.592 107.238 108.800 0.050 0.000 2.149 156 G HA2 -0.154 3.806 3.960 0.000 0.000 0.235 156 G HA3 -0.154 3.806 3.960 0.000 0.000 0.235 156 G C 0.274 175.199 174.900 0.043 0.000 1.018 156 G CA 0.844 45.970 45.100 0.042 0.000 0.728 156 G HN 1.109 nan 8.290 nan 0.000 0.508 157 T N -1.259 113.322 114.554 0.045 0.000 2.669 157 T HA 0.874 5.224 4.350 0.000 0.000 0.283 157 T C -0.264 174.467 174.700 0.051 0.000 1.019 157 T CA 0.980 63.108 62.100 0.046 0.000 1.039 157 T CB 1.795 70.691 68.868 0.046 0.000 1.374 157 T HN 1.745 nan 8.240 nan 0.000 0.523 158 S N -0.069 115.664 115.700 0.055 0.000 2.565 158 S HA 0.626 5.096 4.470 0.000 0.000 0.269 158 S C -1.505 173.137 174.600 0.070 0.000 1.153 158 S CA -0.728 57.511 58.200 0.065 0.000 0.835 158 S CB 1.050 64.279 63.200 0.048 0.000 1.122 158 S HN 0.597 nan 8.310 nan 0.000 0.462 159 V N 2.652 122.614 119.914 0.080 0.000 2.461 159 V HA 0.477 4.597 4.120 0.000 0.000 0.275 159 V C 1.241 177.344 176.094 0.016 0.000 1.047 159 V CA 0.364 62.696 62.300 0.053 0.000 0.955 159 V CB 0.910 32.751 31.823 0.030 0.000 0.988 159 V HN 1.181 nan 8.190 nan 0.000 0.471 160 T N 0.417 114.974 114.554 0.005 0.000 3.145 160 T HA 0.592 4.943 4.350 0.000 0.000 0.281 160 T C 0.423 175.115 174.700 -0.015 0.000 1.003 160 T CA 0.265 62.364 62.100 -0.002 0.000 0.901 160 T CB 0.412 69.283 68.868 0.005 0.000 1.112 160 T HN 1.099 nan 8.240 nan 0.000 0.535 161 G N -1.238 107.545 108.800 -0.029 0.000 2.320 161 G HA2 0.630 4.590 3.960 0.000 0.000 0.296 161 G HA3 0.630 4.590 3.960 0.000 0.000 0.296 161 G C -0.583 174.280 174.900 -0.062 0.000 1.306 161 G CA -0.022 45.055 45.100 -0.039 0.000 0.836 161 G HN 0.999 nan 8.290 nan 0.000 0.517 162 G N -1.532 107.229 108.800 -0.064 0.000 2.344 162 G HA2 0.603 4.564 3.960 0.000 0.000 0.282 162 G HA3 0.603 4.564 3.960 0.000 0.000 0.282 162 G C -1.893 172.963 174.900 -0.074 0.000 1.281 162 G CA 0.372 45.422 45.100 -0.083 0.000 0.877 162 G HN 1.254 nan 8.290 nan 0.000 0.494 163 Q N -0.500 119.248 119.800 -0.087 0.000 2.289 163 Q HA 0.704 5.044 4.340 0.000 0.000 0.270 163 Q C -1.366 174.582 176.000 -0.085 0.000 1.038 163 Q CA -0.367 55.389 55.803 -0.077 0.000 0.812 163 Q CB 2.169 30.863 28.738 -0.073 0.000 1.300 163 Q HN 0.677 nan 8.270 nan 0.000 0.427 164 T N 3.179 117.691 114.554 -0.071 0.000 2.906 164 T HA 0.725 5.075 4.350 0.000 0.000 0.302 164 T C -1.091 173.578 174.700 -0.052 0.000 1.002 164 T CA -0.462 61.599 62.100 -0.066 0.000 0.988 164 T CB 0.857 69.687 68.868 -0.063 0.000 0.972 164 T HN 0.399 nan 8.240 nan 0.000 0.447 165 V N 2.923 122.808 119.914 -0.049 0.000 3.114 165 V HA 0.546 4.667 4.120 0.000 0.000 0.308 165 V C -0.810 175.267 176.094 -0.028 0.000 1.168 165 V CA -1.315 60.961 62.300 -0.040 0.000 1.015 165 V CB 1.997 33.791 31.823 -0.048 0.000 1.050 165 V HN 0.598 nan 8.190 nan 0.000 0.433 166 L N 2.893 124.102 121.223 -0.022 0.000 2.397 166 L HA 0.502 4.842 4.340 0.000 0.000 0.271 166 L C 0.046 176.909 176.870 -0.011 0.000 1.148 166 L CA 0.830 55.663 54.840 -0.011 0.000 0.825 166 L CB 0.088 42.141 42.059 -0.009 0.000 1.117 166 L HN 0.877 nan 8.230 nan 0.000 0.456 167 N N 1.198 119.902 118.700 0.006 0.000 2.708 167 N HA 0.486 5.226 4.740 0.000 0.000 0.257 167 N C -2.359 173.155 175.510 0.007 0.000 1.373 167 N CA -1.152 51.896 53.050 -0.004 0.000 0.843 167 N CB 2.148 40.654 38.487 0.032 0.000 1.503 167 N HN 0.107 nan 8.380 nan 0.000 0.504 168 P HA 0.026 nan 4.420 nan 0.000 0.218 168 P C -0.484 176.920 177.300 0.173 0.000 1.149 168 P CA 1.218 64.278 63.100 -0.067 0.000 0.817 168 P CB 0.128 31.613 31.700 -0.358 0.000 0.785 169 W N -1.150 120.176 121.300 0.043 0.000 2.671 169 W HA 0.453 5.113 4.660 0.000 0.000 0.360 169 W C 0.192 176.780 176.519 0.115 0.000 1.128 169 W CA -1.570 55.812 57.345 0.062 0.000 1.184 169 W CB -0.165 29.226 29.460 -0.116 0.000 1.415 169 W HN -0.354 nan 8.180 nan 0.000 0.604 170 I N 1.968 122.774 120.570 0.394 0.000 2.416 170 I HA 0.128 4.299 4.170 0.000 0.000 0.288 170 I C -0.127 176.235 176.117 0.408 0.000 1.051 170 I CA -0.172 61.292 61.300 0.274 0.000 1.375 170 I CB 0.346 38.448 38.000 0.171 0.000 1.407 170 I HN -0.192 nan 8.210 nan 0.000 0.516 171 V N 7.702 127.796 119.914 0.300 0.000 2.667 171 V HA 0.540 4.661 4.120 0.000 0.000 0.308 171 V C -0.362 175.811 176.094 0.132 0.000 1.048 171 V CA -0.703 61.764 62.300 0.279 0.000 0.928 171 V CB 1.893 33.836 31.823 0.200 0.000 1.004 171 V HN 0.386 nan 8.190 nan 0.000 0.444 172 L N 2.945 124.240 121.223 0.119 0.000 2.422 172 L HA 1.029 5.369 4.340 0.000 0.000 0.264 172 L C 0.317 177.266 176.870 0.132 0.000 0.984 172 L CA 0.166 55.066 54.840 0.101 0.000 0.819 172 L CB 1.930 44.058 42.059 0.115 0.000 1.330 172 L HN 0.943 nan 8.230 nan 0.000 0.410 173 G N -0.177 108.710 108.800 0.145 0.000 2.427 173 G HA2 0.734 4.694 3.960 0.000 0.000 0.306 173 G HA3 0.734 4.694 3.960 0.000 0.000 0.306 173 G C -1.128 173.885 174.900 0.188 0.000 1.280 173 G CA 0.144 45.352 45.100 0.181 0.000 0.837 173 G HN 0.984 nan 8.290 nan 0.000 0.482 174 G N -2.418 106.479 108.800 0.162 0.000 2.341 174 G HA2 0.626 4.586 3.960 0.000 0.000 0.299 174 G HA3 0.626 4.586 3.960 0.000 0.000 0.299 174 G C -2.057 172.899 174.900 0.094 0.000 1.274 174 G CA 0.346 45.532 45.100 0.143 0.000 0.853 174 G HN 1.511 nan 8.290 nan 0.000 0.493 175 V N 0.016 119.977 119.914 0.078 0.000 2.709 175 V HA 0.815 4.936 4.120 0.000 0.000 0.308 175 V C 0.154 176.269 176.094 0.034 0.000 1.062 175 V CA -0.224 62.099 62.300 0.039 0.000 0.901 175 V CB 1.422 33.257 31.823 0.019 0.000 1.003 175 V HN 1.692 nan 8.190 nan 0.000 0.425 176 A N 2.719 125.538 122.820 -0.002 0.000 2.342 176 A HA 0.909 5.229 4.320 0.000 0.000 0.323 176 A C -0.259 177.309 177.584 -0.026 0.000 1.125 176 A CA -0.498 51.525 52.037 -0.022 0.000 0.785 176 A CB 1.475 20.430 19.000 -0.076 0.000 1.221 176 A HN 0.744 nan 8.150 nan 0.000 0.463 177 T N 1.887 116.434 114.554 -0.013 0.000 2.928 177 T HA 0.645 4.995 4.350 0.000 0.000 0.296 177 T C -0.682 174.019 174.700 0.002 0.000 1.000 177 T CA -0.234 61.861 62.100 -0.008 0.000 0.989 177 T CB 1.636 70.504 68.868 0.001 0.000 1.005 177 T HN 0.626 nan 8.240 nan 0.000 0.442 178 T N 2.133 116.690 114.554 0.005 0.000 2.886 178 T HA 0.510 4.861 4.350 0.000 0.000 0.292 178 T C -0.407 174.313 174.700 0.034 0.000 1.012 178 T CA -0.591 61.525 62.100 0.026 0.000 0.982 178 T CB 1.510 70.402 68.868 0.041 0.000 1.018 178 T HN 0.359 nan 8.240 nan 0.000 0.451 179 V N 2.668 122.611 119.914 0.047 0.000 2.318 179 V HA 0.336 4.456 4.120 0.000 0.000 0.271 179 V C 0.092 176.238 176.094 0.087 0.000 1.030 179 V CA -0.752 61.584 62.300 0.060 0.000 0.844 179 V CB 0.145 32.001 31.823 0.056 0.000 1.015 179 V HN 1.042 nan 8.190 nan 0.000 0.460 180 C N 4.518 123.895 119.300 0.128 0.000 2.391 180 C HA 0.529 4.990 4.460 0.000 0.000 0.339 180 C C 0.374 175.474 174.990 0.184 0.000 1.205 180 C CA -0.972 58.158 59.018 0.186 0.000 1.937 180 C CB 1.312 29.260 27.740 0.347 0.000 2.341 180 C HN 0.737 nan 8.230 nan 0.000 0.516 181 Q N 1.491 121.365 119.800 0.123 0.000 2.368 181 Q HA 0.162 4.502 4.340 0.000 0.000 0.237 181 Q C -1.591 174.426 176.000 0.029 0.000 0.987 181 Q CA -1.167 54.682 55.803 0.078 0.000 0.896 181 Q CB 0.413 29.167 28.738 0.027 0.000 1.241 181 Q HN 0.430 nan 8.270 nan 0.000 0.485 182 P HA -0.174 nan 4.420 nan 0.000 0.219 182 P C 0.904 177.892 177.300 -0.521 0.000 1.146 182 P CA 1.300 64.193 63.100 -0.345 0.000 0.808 182 P CB 0.097 31.701 31.700 -0.160 0.000 0.779 183 N N 0.044 118.602 118.700 -0.238 0.000 2.459 183 N HA -0.139 4.601 4.740 0.000 0.000 0.181 183 N C 1.247 176.695 175.510 -0.103 0.000 1.046 183 N CA 0.878 53.831 53.050 -0.162 0.000 0.904 183 N CB -0.425 38.013 38.487 -0.080 0.000 0.964 183 N HN 0.226 nan 8.380 nan 0.000 0.444 184 E N 0.041 120.185 120.200 -0.094 0.000 2.208 184 E HA -0.039 4.311 4.350 0.000 0.000 0.193 184 E C 0.008 176.757 176.600 0.249 0.000 0.988 184 E CA 0.693 57.124 56.400 0.053 0.000 0.828 184 E CB -0.071 29.700 29.700 0.119 0.000 0.763 184 E HN 0.560 nan 8.360 nan 0.000 0.478 185 F N -0.753 119.307 119.950 0.183 0.000 2.575 185 F HA 0.616 5.143 4.527 0.000 0.000 0.330 185 F C -0.505 175.363 175.800 0.113 0.000 1.056 185 F CA -1.541 56.554 58.000 0.158 0.000 0.964 185 F CB 0.888 39.946 39.000 0.096 0.000 1.258 185 F HN -0.344 nan 8.300 nan 0.000 0.484 186 I N 3.983 124.727 120.570 0.289 0.000 2.448 186 I HA 0.197 4.367 4.170 0.000 0.000 0.281 186 I C -0.637 175.605 176.117 0.208 0.000 1.027 186 I CA -0.766 60.615 61.300 0.135 0.000 1.111 186 I CB 1.447 39.424 38.000 -0.038 0.000 1.236 186 I HN 0.487 nan 8.210 nan 0.000 0.452 187 M N 7.590 127.337 119.600 0.245 0.000 2.261 187 M HA 0.091 4.571 4.480 0.000 0.000 0.350 187 M C -1.969 174.407 176.300 0.127 0.000 1.343 187 M CA -1.663 53.753 55.300 0.194 0.000 1.003 187 M CB -0.446 32.261 32.600 0.179 0.000 1.848 187 M HN 0.216 nan 8.290 nan 0.000 0.456 188 P HA 0.154 nan 4.420 nan 0.000 0.218 188 P C -0.553 176.809 177.300 0.104 0.000 1.793 188 P CA 0.203 63.364 63.100 0.102 0.000 0.941 188 P CB -0.456 31.299 31.700 0.092 0.000 1.919 189 D N -1.788 118.672 120.400 0.100 0.000 2.825 189 D HA -0.008 4.632 4.640 0.000 0.000 0.294 189 D C 0.247 176.586 176.300 0.065 0.000 1.651 189 D CA -0.116 53.934 54.000 0.083 0.000 0.847 189 D CB -1.419 39.417 40.800 0.061 0.000 1.389 189 D HN -0.147 nan 8.370 nan 0.000 0.426 190 N N 0.646 119.391 118.700 0.074 0.000 2.238 190 N HA 0.365 5.105 4.740 0.000 0.000 0.222 190 N C -0.106 175.358 175.510 -0.075 0.000 1.133 190 N CA 0.096 53.144 53.050 -0.003 0.000 0.854 190 N CB 0.674 39.169 38.487 0.012 0.000 1.041 190 N HN 0.392 nan 8.380 nan 0.000 0.510 191 A N 0.222 123.082 122.820 0.066 0.000 2.445 191 A HA 0.435 4.755 4.320 0.000 0.000 0.242 191 A C 0.211 177.814 177.584 0.032 0.000 1.075 191 A CA -0.144 51.964 52.037 0.118 0.000 0.777 191 A CB 0.194 19.352 19.000 0.262 0.000 1.013 191 A HN 0.234 nan 8.150 nan 0.000 0.493 192 V N -0.868 119.072 119.914 0.044 0.000 2.962 192 V HA 0.721 4.841 4.120 0.000 0.000 0.313 192 V C -3.104 173.035 176.094 0.075 0.000 1.099 192 V CA -2.833 59.482 62.300 0.025 0.000 0.971 192 V CB 1.692 33.492 31.823 -0.039 0.000 1.028 192 V HN 0.652 nan 8.190 nan 0.000 0.430 193 P HA 0.358 nan 4.420 nan 0.000 0.262 193 P C 0.968 178.301 177.300 0.054 0.000 1.182 193 P CA 2.046 65.186 63.100 0.065 0.000 0.761 193 P CB 0.728 32.457 31.700 0.047 0.000 0.795 194 G N 2.097 110.927 108.800 0.049 0.000 2.254 194 G HA2 -0.182 3.778 3.960 0.000 0.000 0.225 194 G HA3 -0.182 3.778 3.960 0.000 0.000 0.225 194 G C 0.114 175.028 174.900 0.023 0.000 1.003 194 G CA -0.345 44.774 45.100 0.031 0.000 0.622 194 G HN 0.489 nan 8.290 nan 0.000 0.507 195 D N 0.583 121.010 120.400 0.046 0.000 2.364 195 D HA 0.406 5.046 4.640 0.000 0.000 0.236 195 D C 1.020 177.294 176.300 -0.043 0.000 1.221 195 D CA 1.015 55.028 54.000 0.021 0.000 0.891 195 D CB 1.547 42.389 40.800 0.070 0.000 1.190 195 D HN 1.111 nan 8.370 nan 0.000 0.449 196 V N -1.553 118.307 119.914 -0.089 0.000 2.815 196 V HA 0.553 4.673 4.120 0.000 0.000 0.314 196 V C -0.375 175.617 176.094 -0.171 0.000 1.064 196 V CA -1.038 61.190 62.300 -0.119 0.000 0.952 196 V CB 1.556 33.315 31.823 -0.107 0.000 1.020 196 V HN 0.339 nan 8.190 nan 0.000 0.439 197 L N 3.870 124.987 121.223 -0.177 0.000 2.265 197 L HA 0.584 4.924 4.340 0.000 0.000 0.288 197 L C -0.467 176.321 176.870 -0.136 0.000 1.058 197 L CA -0.516 54.204 54.840 -0.200 0.000 0.809 197 L CB 1.466 43.399 42.059 -0.210 0.000 1.179 197 L HN 0.538 nan 8.230 nan 0.000 0.429 198 V N 4.821 124.636 119.914 -0.164 0.000 2.459 198 V HA 0.418 4.539 4.120 0.000 0.000 0.295 198 V C -0.287 175.773 176.094 -0.056 0.000 1.029 198 V CA -0.573 61.651 62.300 -0.127 0.000 0.874 198 V CB 2.095 33.741 31.823 -0.295 0.000 0.985 198 V HN 0.437 nan 8.190 nan 0.000 0.438 199 L N 4.603 125.866 121.223 0.066 0.000 2.341 199 L HA 0.604 4.944 4.340 0.000 0.000 0.278 199 L C 1.018 178.041 176.870 0.254 0.000 1.005 199 L CA 0.413 55.323 54.840 0.117 0.000 0.818 199 L CB 2.185 44.298 42.059 0.091 0.000 1.259 199 L HN 0.787 nan 8.230 nan 0.000 0.418 200 T N -0.004 114.672 114.554 0.204 0.000 3.069 200 T HA 0.351 4.701 4.350 0.000 0.000 0.252 200 T C 0.484 175.342 174.700 0.263 0.000 1.053 200 T CA 0.125 62.369 62.100 0.239 0.000 0.964 200 T CB -0.093 68.892 68.868 0.195 0.000 1.005 200 T HN 0.515 nan 8.240 nan 0.000 0.532 201 K N 1.825 122.370 120.400 0.241 0.000 2.469 201 K HA 0.553 4.873 4.320 0.000 0.000 0.254 201 K C -3.094 173.557 176.600 0.085 0.000 0.939 201 K CA -2.473 53.929 56.287 0.192 0.000 0.812 201 K CB 2.239 34.769 32.500 0.051 0.000 1.301 201 K HN -0.035 nan 8.250 nan 0.000 0.433 202 P HA 0.140 nan 4.420 nan 0.000 0.274 202 P C -0.591 176.606 177.300 -0.172 0.000 1.231 202 P CA -0.302 62.633 63.100 -0.276 0.000 0.790 202 P CB 0.565 32.137 31.700 -0.213 0.000 0.951 203 L N 0.164 121.266 121.223 -0.202 0.000 2.454 203 L HA 0.568 4.908 4.340 0.000 0.000 0.256 203 L C 1.633 178.434 176.870 -0.114 0.000 1.136 203 L CA 0.075 54.839 54.840 -0.126 0.000 0.804 203 L CB -0.102 41.890 42.059 -0.113 0.000 1.181 203 L HN 0.758 nan 8.230 nan 0.000 0.469 204 G N -0.782 107.963 108.800 -0.092 0.000 2.148 204 G HA2 -0.278 3.683 3.960 0.000 0.000 0.203 204 G HA3 -0.278 3.683 3.960 0.000 0.000 0.203 204 G C 0.784 175.613 174.900 -0.118 0.000 0.993 204 G CA 0.396 45.426 45.100 -0.116 0.000 0.661 204 G HN 0.765 nan 8.290 nan 0.000 0.518 205 T N -2.062 112.441 114.554 -0.085 0.000 2.788 205 T HA -0.146 4.204 4.350 0.000 0.000 0.268 205 T C 1.974 176.630 174.700 -0.073 0.000 1.044 205 T CA 2.085 64.137 62.100 -0.079 0.000 1.139 205 T CB -0.102 68.727 68.868 -0.065 0.000 0.867 205 T HN 0.452 nan 8.240 nan 0.000 0.454 206 Q N 0.966 120.736 119.800 -0.049 0.000 2.020 206 Q HA -0.028 4.312 4.340 0.000 0.000 0.202 206 Q C 2.366 178.306 176.000 -0.101 0.000 0.982 206 Q CA 1.765 57.568 55.803 -0.001 0.000 0.838 206 Q CB -0.725 28.087 28.738 0.123 0.000 0.899 206 Q HN 0.470 nan 8.270 nan 0.000 0.423 207 V N 0.956 120.668 119.914 -0.337 0.000 2.282 207 V HA -0.348 3.772 4.120 0.000 0.000 0.249 207 V C 2.310 178.187 176.094 -0.360 0.000 1.057 207 V CA 1.997 63.906 62.300 -0.652 0.000 1.032 207 V CB -1.462 29.910 31.823 -0.752 0.000 0.645 207 V HN 0.551 nan 8.190 nan 0.000 0.447 208 A N 0.528 123.217 122.820 -0.217 0.000 1.883 208 A HA -0.178 4.142 4.320 0.000 0.000 0.217 208 A C 2.438 179.983 177.584 -0.065 0.000 1.186 208 A CA 2.562 54.530 52.037 -0.115 0.000 0.624 208 A CB -0.868 18.089 19.000 -0.071 0.000 0.822 208 A HN 0.704 nan 8.150 nan 0.000 0.444 209 V N -2.325 117.552 119.914 -0.061 0.000 2.358 209 V HA -0.039 4.082 4.120 0.000 0.000 0.246 209 V C 2.533 178.535 176.094 -0.153 0.000 1.047 209 V CA 1.820 64.117 62.300 -0.004 0.000 1.035 209 V CB -1.562 30.266 31.823 0.008 0.000 0.658 209 V HN 0.548 nan 8.190 nan 0.000 0.452 210 A N 1.625 124.273 122.820 -0.287 0.000 1.865 210 A HA -0.135 4.185 4.320 0.000 0.000 0.217 210 A C 2.493 179.205 177.584 -1.453 0.000 1.191 210 A CA 3.210 54.857 52.037 -0.650 0.000 0.623 210 A CB -1.194 17.596 19.000 -0.349 0.000 0.826 210 A HN 1.234 nan 8.150 nan 0.000 0.444 211 V N -2.994 116.297 119.914 -1.039 0.000 2.515 211 V HA -0.235 3.886 4.120 0.000 0.000 0.250 211 V C 2.322 178.211 176.094 -0.343 0.000 1.058 211 V CA 2.402 64.255 62.300 -0.744 0.000 1.064 211 V CB -1.316 30.381 31.823 -0.210 0.000 0.675 211 V HN 0.729 nan 8.190 nan 0.000 0.461 212 H N 0.735 119.599 119.070 -0.343 0.000 2.353 212 H HA -0.144 4.413 4.556 0.000 0.000 0.300 212 H C 2.341 177.524 175.328 -0.242 0.000 1.090 212 H CA 2.418 58.311 56.048 -0.259 0.000 1.327 212 H CB -0.002 29.577 29.762 -0.306 0.000 1.383 212 H HN 0.540 nan 8.280 nan 0.000 0.508 213 Q N -0.568 119.095 119.800 -0.229 0.000 2.181 213 Q HA -0.185 4.155 4.340 0.000 0.000 0.205 213 Q C 2.038 178.052 176.000 0.023 0.000 0.980 213 Q CA 1.292 57.013 55.803 -0.136 0.000 0.862 213 Q CB -0.057 28.625 28.738 -0.094 0.000 0.905 213 Q HN 0.577 nan 8.270 nan 0.000 0.429 214 W N 0.060 121.316 121.300 -0.074 0.000 2.519 214 W HA 0.090 4.750 4.660 0.000 0.000 0.266 214 W C 1.418 177.880 176.519 -0.095 0.000 1.253 214 W CA 0.213 57.521 57.345 -0.062 0.000 1.274 214 W CB -1.306 28.144 29.460 -0.017 0.000 1.114 214 W HN 0.099 nan 8.180 nan 0.000 0.596 228 V N 1.320 121.262 119.914 0.047 0.000 3.012 228 V HA 0.722 4.843 4.120 0.000 0.000 0.307 228 V C 0.131 176.251 176.094 0.043 0.000 1.166 228 V CA 0.076 62.403 62.300 0.044 0.000 0.974 228 V CB 2.313 34.166 31.823 0.050 0.000 1.040 228 V HN 0.967 nan 8.190 nan 0.000 0.428 229 T N 0.988 115.565 114.554 0.037 0.000 2.899 229 T HA 0.280 4.630 4.350 0.000 0.000 0.284 229 T C 0.869 175.591 174.700 0.037 0.000 1.004 229 T CA 0.227 62.347 62.100 0.034 0.000 1.043 229 T CB 1.404 70.290 68.868 0.029 0.000 1.013 229 T HN 0.754 nan 8.240 nan 0.000 0.518 230 Q N 0.053 119.872 119.800 0.031 0.000 2.197 230 Q HA -0.219 4.121 4.340 0.000 0.000 0.207 230 Q C 2.072 178.094 176.000 0.037 0.000 0.984 230 Q CA 1.885 57.705 55.803 0.027 0.000 0.869 230 Q CB -0.091 28.656 28.738 0.016 0.000 0.906 230 Q HN 0.897 nan 8.270 nan 0.000 0.426 231 E N -0.135 120.087 120.200 0.037 0.000 2.106 231 E HA -0.197 4.153 4.350 0.000 0.000 0.192 231 E C 1.104 177.734 176.600 0.051 0.000 0.984 231 E CA 1.326 57.752 56.400 0.044 0.000 0.806 231 E CB 0.067 29.789 29.700 0.037 0.000 0.750 231 E HN 0.453 nan 8.360 nan 0.000 0.458 232 D N 0.160 120.587 120.400 0.045 0.000 2.182 232 D HA -0.143 4.497 4.640 0.000 0.000 0.201 232 D C 1.975 178.308 176.300 0.056 0.000 0.986 232 D CA 0.763 54.789 54.000 0.044 0.000 0.847 232 D CB -0.080 40.742 40.800 0.036 0.000 0.942 232 D HN 0.105 nan 8.370 nan 0.000 0.467 233 V N 0.418 120.371 119.914 0.066 0.000 2.323 233 V HA -0.170 3.950 4.120 0.000 0.000 0.244 233 V C 2.389 178.577 176.094 0.156 0.000 1.041 233 V CA 1.430 63.784 62.300 0.090 0.000 1.025 233 V CB -0.330 31.534 31.823 0.069 0.000 0.656 233 V HN 0.059 nan 8.190 nan 0.000 0.451 234 E N 0.511 120.803 120.200 0.153 0.000 2.077 234 E HA -0.165 4.185 4.350 0.000 0.000 0.193 234 E C 2.058 178.761 176.600 0.171 0.000 0.989 234 E CA 1.397 57.920 56.400 0.204 0.000 0.800 234 E CB -0.359 29.433 29.700 0.153 0.000 0.746 234 E HN 0.515 nan 8.360 nan 0.000 0.452 235 L N -0.299 120.990 121.223 0.111 0.000 2.131 235 L HA -0.121 4.219 4.340 0.000 0.000 0.210 235 L C 2.417 179.327 176.870 0.066 0.000 1.092 235 L CA 0.991 55.879 54.840 0.080 0.000 0.759 235 L CB -0.629 41.465 42.059 0.058 0.000 0.903 235 L HN 0.221 nan 8.230 nan 0.000 0.435 236 A N -0.215 122.648 122.820 0.072 0.000 1.841 236 A HA -0.291 4.029 4.320 0.000 0.000 0.214 236 A C 2.199 179.807 177.584 0.039 0.000 1.195 236 A CA 1.553 53.615 52.037 0.042 0.000 0.611 236 A CB -1.017 18.004 19.000 0.034 0.000 0.835 236 A HN 0.456 nan 8.150 nan 0.000 0.443 237 Y N 0.600 120.856 120.300 -0.074 0.000 2.165 237 Y HA -0.277 4.273 4.550 0.000 0.000 0.286 237 Y C 2.506 178.315 175.900 -0.152 0.000 1.155 237 Y CA 2.405 60.398 58.100 -0.179 0.000 1.164 237 Y CB -0.178 38.028 38.460 -0.424 0.000 0.978 237 Y HN 0.336 nan 8.280 nan 0.000 0.513 238 Q N 0.087 119.852 119.800 -0.059 0.000 2.119 238 Q HA -0.212 4.128 4.340 0.000 0.000 0.201 238 Q C 2.128 178.050 176.000 -0.130 0.000 0.972 238 Q CA 1.796 57.523 55.803 -0.127 0.000 0.847 238 Q CB -0.256 28.499 28.738 0.029 0.000 0.903 238 Q HN 0.579 nan 8.270 nan 0.000 0.433 239 E N 0.725 120.881 120.200 -0.074 0.000 2.072 239 E HA -0.055 4.295 4.350 0.000 0.000 0.190 239 E C 1.828 178.372 176.600 -0.094 0.000 0.982 239 E CA 1.163 57.530 56.400 -0.054 0.000 0.803 239 E CB -0.139 29.552 29.700 -0.014 0.000 0.755 239 E HN 0.292 nan 8.360 nan 0.000 0.453 240 A N 0.477 123.221 122.820 -0.128 0.000 1.898 240 A HA -0.158 4.162 4.320 0.000 0.000 0.216 240 A C 2.280 179.750 177.584 -0.190 0.000 1.181 240 A CA 1.560 53.512 52.037 -0.141 0.000 0.620 240 A CB -0.519 18.399 19.000 -0.137 0.000 0.819 240 A HN 0.307 nan 8.150 nan 0.000 0.442 241 M N -1.225 118.194 119.600 -0.301 0.000 2.073 241 M HA -0.204 4.276 4.480 0.000 0.000 0.258 241 M C 2.378 178.566 176.300 -0.185 0.000 1.070 241 M CA 1.671 56.781 55.300 -0.317 0.000 1.103 241 M CB -0.461 31.842 32.600 -0.496 0.000 1.321 241 M HN 0.393 nan 8.290 nan 0.000 0.405 242 M N -0.124 119.390 119.600 -0.144 0.000 2.086 242 M HA -0.200 4.280 4.480 0.000 0.000 0.261 242 M C 1.657 177.898 176.300 -0.099 0.000 1.067 242 M CA 1.695 56.942 55.300 -0.087 0.000 1.116 242 M CB -1.565 31.007 32.600 -0.047 0.000 1.348 242 M HN 0.268 nan 8.290 nan 0.000 0.407 243 N N 0.173 118.808 118.700 -0.109 0.000 2.244 243 N HA -0.041 4.699 4.740 0.000 0.000 0.183 243 N C 1.683 177.124 175.510 -0.114 0.000 1.016 243 N CA 1.111 54.086 53.050 -0.125 0.000 0.866 243 N CB -0.318 38.114 38.487 -0.092 0.000 0.980 243 N HN 0.407 nan 8.380 nan 0.000 0.430 244 M N -0.050 119.483 119.600 -0.111 0.000 2.229 244 M HA -0.002 4.478 4.480 0.000 0.000 0.264 244 M C 1.961 178.199 176.300 -0.103 0.000 1.063 244 M CA 1.095 56.333 55.300 -0.104 0.000 1.114 244 M CB -0.182 32.351 32.600 -0.112 0.000 1.387 244 M HN 0.124 nan 8.290 nan 0.000 0.420 245 A N 0.368 123.125 122.820 -0.105 0.000 2.067 245 A HA -0.055 4.265 4.320 0.000 0.000 0.217 245 A C 1.395 178.930 177.584 -0.081 0.000 1.156 245 A CA 0.235 52.214 52.037 -0.097 0.000 0.683 245 A CB -0.452 18.500 19.000 -0.079 0.000 0.808 245 A HN 0.471 nan 8.150 nan 0.000 0.455 246 R N 0.537 120.982 120.500 -0.091 0.000 2.537 246 R HA 0.333 4.673 4.340 0.000 0.000 0.280 246 R C -0.879 175.381 176.300 -0.066 0.000 1.058 246 R CA -0.254 55.791 56.100 -0.092 0.000 1.057 246 R CB 0.089 30.277 30.300 -0.187 0.000 0.973 246 R HN 0.337 nan 8.270 nan 0.000 0.438 247 L N 4.039 125.235 121.223 -0.045 0.000 2.371 247 L HA 0.115 4.455 4.340 0.000 0.000 0.272 247 L C 0.847 177.667 176.870 -0.084 0.000 1.124 247 L CA -0.496 54.333 54.840 -0.019 0.000 0.816 247 L CB 1.029 43.074 42.059 -0.023 0.000 1.129 247 L HN 0.763 nan 8.230 nan 0.000 0.448 248 N N 1.715 120.398 118.700 -0.028 0.000 2.501 248 N HA -0.049 4.691 4.740 0.000 0.000 0.195 248 N C 1.448 176.616 175.510 -0.571 0.000 1.213 248 N CA 0.247 53.238 53.050 -0.098 0.000 0.864 248 N CB -0.126 38.454 38.487 0.155 0.000 0.999 248 N HN 0.480 nan 8.380 nan 0.000 0.454 249 R N 0.363 120.235 120.500 -1.048 0.000 2.092 249 R HA -0.049 4.291 4.340 0.000 0.000 0.231 249 R C 1.306 177.332 176.300 -0.457 0.000 1.119 249 R CA 1.399 56.763 56.100 -1.227 0.000 0.970 249 R CB -0.006 29.811 30.300 -0.805 0.000 0.864 249 R HN 0.044 nan 8.270 nan 0.000 0.440 250 T N 0.564 114.959 114.554 -0.265 0.000 2.777 250 T HA -0.084 4.266 4.350 0.000 0.000 0.266 250 T C 1.791 176.446 174.700 -0.076 0.000 1.040 250 T CA 1.286 63.306 62.100 -0.134 0.000 1.141 250 T CB -0.240 68.570 68.868 -0.096 0.000 0.868 250 T HN 0.441 nan 8.240 nan 0.000 0.444 251 A N 1.632 124.425 122.820 -0.046 0.000 1.877 251 A HA 0.119 4.439 4.320 0.000 0.000 0.216 251 A C 2.686 180.371 177.584 0.169 0.000 1.186 251 A CA 1.905 54.010 52.037 0.113 0.000 0.620 251 A CB -1.239 17.858 19.000 0.163 0.000 0.822 251 A HN 0.500 nan 8.150 nan 0.000 0.443 252 A N -0.517 122.352 122.820 0.082 0.000 1.917 252 A HA -0.008 4.312 4.320 0.000 0.000 0.219 252 A C 2.412 180.140 177.584 0.240 0.000 1.182 252 A CA 2.266 54.404 52.037 0.168 0.000 0.633 252 A CB -1.433 17.684 19.000 0.195 0.000 0.819 252 A HN 0.786 nan 8.150 nan 0.000 0.448 253 G N -0.498 108.391 108.800 0.149 0.000 2.402 253 G HA2 -0.072 3.888 3.960 0.000 0.000 0.216 253 G HA3 -0.072 3.888 3.960 0.000 0.000 0.216 253 G C 1.432 176.442 174.900 0.183 0.000 1.162 253 G CA 0.859 46.053 45.100 0.156 0.000 0.777 253 G HN 0.452 nan 8.290 nan 0.000 0.539 254 L N 0.213 121.530 121.223 0.157 0.000 2.549 254 L HA 0.101 4.441 4.340 0.000 0.000 0.229 254 L C 2.779 179.929 176.870 0.466 0.000 1.158 254 L CA 0.217 55.193 54.840 0.226 0.000 0.842 254 L CB -0.242 41.824 42.059 0.013 0.000 0.952 254 L HN 0.242 nan 8.230 nan 0.000 0.452 255 M N -1.557 118.265 119.600 0.370 0.000 2.349 255 M HA -0.108 4.372 4.480 0.000 0.000 0.266 255 M C 2.097 178.427 176.300 0.049 0.000 1.076 255 M CA 1.111 56.539 55.300 0.213 0.000 1.126 255 M CB -0.312 32.337 32.600 0.082 0.000 1.392 255 M HN 0.334 nan 8.290 nan 0.000 0.440 256 H N -0.708 118.416 119.070 0.091 0.000 2.294 256 H HA -0.028 4.528 4.556 0.000 0.000 0.306 256 H C 2.070 177.373 175.328 -0.042 0.000 1.065 256 H CA 1.759 57.820 56.048 0.023 0.000 1.343 256 H CB -0.521 29.242 29.762 0.002 0.000 1.396 256 H HN 0.268 nan 8.280 nan 0.000 0.506 257 T N 1.153 115.714 114.554 0.012 0.000 2.685 257 T HA -0.186 4.164 4.350 0.000 0.000 0.268 257 T C 0.895 175.300 174.700 -0.492 0.000 1.034 257 T CA 1.399 63.307 62.100 -0.320 0.000 1.149 257 T CB -0.323 68.218 68.868 -0.544 0.000 0.860 257 T HN 0.140 nan 8.240 nan 0.000 0.449 258 F N 0.903 120.912 119.950 0.099 0.000 2.850 258 F HA 0.419 4.946 4.527 0.000 0.000 0.306 258 F C 0.807 176.606 175.800 -0.002 0.000 1.162 258 F CA -1.226 56.819 58.000 0.075 0.000 1.327 258 F CB -0.841 38.259 39.000 0.168 0.000 0.953 258 F HN -0.036 nan 8.300 nan 0.000 0.507 259 N N 1.629 120.376 118.700 0.078 0.000 2.699 259 N HA -0.237 4.503 4.740 0.000 0.000 0.256 259 N C 0.131 175.578 175.510 -0.105 0.000 0.993 259 N CA 0.475 53.526 53.050 0.002 0.000 0.759 259 N CB -0.558 37.936 38.487 0.011 0.000 0.906 259 N HN 0.417 nan 8.380 nan 0.000 0.541 260 A N -0.048 122.722 122.820 -0.082 0.000 2.520 260 A HA 0.109 4.429 4.320 0.000 0.000 0.235 260 A C 0.982 178.513 177.584 -0.088 0.000 1.065 260 A CA 0.679 52.625 52.037 -0.151 0.000 0.764 260 A CB 0.188 19.132 19.000 -0.093 0.000 1.002 260 A HN 0.713 nan 8.150 nan 0.000 0.502 261 H N 0.505 119.564 119.070 -0.018 0.000 2.582 261 H HA 0.471 5.027 4.556 0.000 0.000 0.269 261 H C 0.584 175.925 175.328 0.021 0.000 0.962 261 H CA 0.517 56.568 56.048 0.004 0.000 1.230 261 H CB 0.508 30.279 29.762 0.014 0.000 1.445 261 H HN 0.891 nan 8.280 nan 0.000 0.528 262 A N 0.397 123.288 122.820 0.119 0.000 2.583 262 A HA 0.725 5.046 4.320 0.000 0.000 0.292 262 A C -1.710 175.906 177.584 0.052 0.000 1.045 262 A CA -0.070 52.028 52.037 0.101 0.000 0.672 262 A CB 0.819 19.911 19.000 0.153 0.000 1.283 262 A HN 0.242 nan 8.150 nan 0.000 0.419 263 A N -0.211 122.649 122.820 0.066 0.000 2.612 263 A HA 0.944 5.264 4.320 0.000 0.000 0.293 263 A C -0.545 177.082 177.584 0.071 0.000 1.075 263 A CA 0.222 52.287 52.037 0.046 0.000 0.680 263 A CB 1.313 20.330 19.000 0.029 0.000 1.279 263 A HN 2.037 nan 8.150 nan 0.000 0.411 264 T N 0.161 114.753 114.554 0.063 0.000 2.883 264 T HA 0.611 4.961 4.350 0.000 0.000 0.296 264 T C -1.733 172.978 174.700 0.019 0.000 1.117 264 T CA -0.286 61.850 62.100 0.061 0.000 1.006 264 T CB 1.302 70.234 68.868 0.107 0.000 1.191 264 T HN 0.899 nan 8.240 nan 0.000 0.508 265 D N 2.013 122.395 120.400 -0.029 0.000 2.229 265 D HA 0.309 4.949 4.640 0.000 0.000 0.249 265 D C -0.397 175.754 176.300 -0.249 0.000 1.027 265 D CA -0.604 53.344 54.000 -0.088 0.000 0.923 265 D CB 0.840 41.594 40.800 -0.076 0.000 1.174 265 D HN 0.278 nan 8.370 nan 0.000 0.443 266 I N 1.976 122.413 120.570 -0.222 0.000 2.306 266 I HA 0.167 4.337 4.170 0.000 0.000 0.288 266 I C 0.959 176.878 176.117 -0.330 0.000 1.036 266 I CA -0.259 60.861 61.300 -0.301 0.000 1.221 266 I CB 0.045 38.011 38.000 -0.057 0.000 1.385 266 I HN 0.589 nan 8.210 nan 0.000 0.472 267 T N 1.665 115.848 114.554 -0.618 0.000 2.511 267 T HA 0.373 4.723 4.350 0.000 0.000 0.209 267 T C 1.499 176.278 174.700 0.133 0.000 0.805 267 T CA 0.197 62.167 62.100 -0.217 0.000 1.241 267 T CB 0.020 68.737 68.868 -0.251 0.000 1.785 267 T HN 0.415 nan 8.240 nan 0.000 0.492 268 G N 0.103 108.925 108.800 0.037 0.000 2.499 268 G HA2 -0.093 3.867 3.960 0.000 0.000 0.221 268 G HA3 -0.093 3.867 3.960 0.000 0.000 0.221 268 G C 0.841 175.807 174.900 0.109 0.000 1.109 268 G CA 0.597 45.690 45.100 -0.011 0.000 0.749 268 G HN 0.477 nan 8.290 nan 0.000 0.568 269 F N 1.046 121.088 119.950 0.154 0.000 2.789 269 F HA 0.375 4.903 4.527 0.000 0.000 0.300 269 F C 1.734 177.496 175.800 -0.063 0.000 1.132 269 F CA -0.201 57.701 58.000 -0.163 0.000 1.404 269 F CB -0.397 38.276 39.000 -0.544 0.000 1.114 269 F HN 0.352 nan 8.300 nan 0.000 0.584 270 G N 0.732 109.719 108.800 0.312 0.000 2.756 270 G HA2 -0.254 3.707 3.960 0.000 0.000 0.678 270 G HA3 -0.254 3.707 3.960 0.000 0.000 0.678 270 G C 0.637 175.708 174.900 0.285 0.000 1.349 270 G CA -0.302 44.950 45.100 0.252 0.000 0.847 270 G HN 0.160 nan 8.290 nan 0.000 0.548 271 I N -0.065 120.611 120.570 0.178 0.000 2.151 271 I HA -0.134 4.036 4.170 0.000 0.000 0.243 271 I C 2.529 178.735 176.117 0.149 0.000 1.080 271 I CA 2.803 64.191 61.300 0.146 0.000 1.339 271 I CB -0.312 37.731 38.000 0.071 0.000 1.039 271 I HN 0.711 nan 8.210 nan 0.000 0.409 272 L N 0.385 121.676 121.223 0.113 0.000 2.109 272 L HA 0.107 4.448 4.340 0.000 0.000 0.207 272 L C 2.337 179.248 176.870 0.067 0.000 1.086 272 L CA 1.915 56.809 54.840 0.089 0.000 0.760 272 L CB -1.413 40.685 42.059 0.065 0.000 0.910 272 L HN 0.298 nan 8.230 nan 0.000 0.437 273 G N -1.401 107.421 108.800 0.035 0.000 2.446 273 G HA2 -0.268 3.693 3.960 0.000 0.000 0.217 273 G HA3 -0.268 3.693 3.960 0.000 0.000 0.217 273 G C 1.476 176.336 174.900 -0.067 0.000 1.168 273 G CA 0.983 46.041 45.100 -0.071 0.000 0.771 273 G HN 0.553 nan 8.290 nan 0.000 0.551 274 H N 0.574 119.750 119.070 0.177 0.000 2.436 274 H HA 0.149 4.705 4.556 0.000 0.000 0.294 274 H C 2.941 178.357 175.328 0.146 0.000 1.048 274 H CA 0.883 57.028 56.048 0.162 0.000 1.353 274 H CB -0.286 29.552 29.762 0.128 0.000 1.414 274 H HN 0.398 nan 8.280 nan 0.000 0.536 275 A N 1.480 124.448 122.820 0.245 0.000 1.883 275 A HA -0.223 4.097 4.320 0.000 0.000 0.217 275 A C 2.377 180.094 177.584 0.222 0.000 1.186 275 A CA 1.623 53.820 52.037 0.266 0.000 0.624 275 A CB -0.570 18.573 19.000 0.239 0.000 0.822 275 A HN 0.410 nan 8.150 nan 0.000 0.444 276 Q N -1.066 118.802 119.800 0.113 0.000 2.124 276 Q HA -0.220 4.121 4.340 0.000 0.000 0.202 276 Q C 2.104 178.105 176.000 0.001 0.000 0.977 276 Q CA 1.602 57.419 55.803 0.024 0.000 0.850 276 Q CB -0.255 28.477 28.738 -0.010 0.000 0.901 276 Q HN 0.757 nan 8.270 nan 0.000 0.429 277 N N 0.423 119.150 118.700 0.044 0.000 2.188 277 N HA -0.153 4.588 4.740 0.000 0.000 0.184 277 N C 1.546 177.096 175.510 0.068 0.000 1.018 277 N CA 0.535 53.616 53.050 0.052 0.000 0.858 277 N CB -0.095 38.453 38.487 0.102 0.000 0.989 277 N HN 0.117 nan 8.380 nan 0.000 0.426 278 L N 0.655 121.956 121.223 0.130 0.000 1.994 278 L HA 0.024 4.364 4.340 0.000 0.000 0.208 278 L C 2.147 179.046 176.870 0.048 0.000 1.071 278 L CA 2.038 56.976 54.840 0.163 0.000 0.745 278 L CB -1.297 40.952 42.059 0.316 0.000 0.892 278 L HN 0.225 nan 8.230 nan 0.000 0.431 279 A N -0.107 122.628 122.820 -0.140 0.000 1.873 279 A HA -0.338 3.982 4.320 0.000 0.000 0.218 279 A C 2.419 179.826 177.584 -0.296 0.000 1.193 279 A CA 2.347 54.021 52.037 -0.604 0.000 0.629 279 A CB -0.859 17.645 19.000 -0.828 0.000 0.826 279 A HN 0.579 nan 8.150 nan 0.000 0.447 280 K N -0.852 119.448 120.400 -0.167 0.000 2.360 280 K HA -0.227 4.093 4.320 0.000 0.000 0.201 280 K C 1.869 178.433 176.600 -0.060 0.000 1.046 280 K CA 1.747 57.973 56.287 -0.101 0.000 0.940 280 K CB -0.101 32.359 32.500 -0.065 0.000 0.748 280 K HN 0.432 nan 8.250 nan 0.000 0.465 281 Q N 0.626 120.403 119.800 -0.038 0.000 2.432 281 Q HA 0.014 4.354 4.340 0.000 0.000 0.205 281 Q C -0.229 175.772 176.000 0.001 0.000 0.945 281 Q CA 0.450 56.253 55.803 -0.001 0.000 0.924 281 Q CB 0.315 29.074 28.738 0.034 0.000 1.016 281 Q HN 0.264 nan 8.270 nan 0.000 0.503 282 Q N 0.219 120.005 119.800 -0.025 0.000 2.311 282 Q HA 0.003 4.343 4.340 0.000 0.000 0.272 282 Q C 0.491 176.486 176.000 -0.008 0.000 1.012 282 Q CA 0.249 56.049 55.803 -0.004 0.000 0.891 282 Q CB 0.913 29.640 28.738 -0.019 0.000 1.201 282 Q HN 0.158 nan 8.270 nan 0.000 0.391 283 R N 2.354 122.858 120.500 0.006 0.000 2.073 283 R HA -0.103 4.237 4.340 0.000 0.000 0.234 283 R C 0.037 176.333 176.300 -0.007 0.000 1.134 283 R CA 1.280 57.380 56.100 0.000 0.000 0.952 283 R CB 0.147 30.449 30.300 0.004 0.000 0.850 283 R HN 0.696 nan 8.270 nan 0.000 0.433 284 N N 0.330 119.026 118.700 -0.006 0.000 2.513 284 N HA 0.049 4.789 4.740 0.000 0.000 0.274 284 N C -1.013 174.490 175.510 -0.012 0.000 1.189 284 N CA -0.231 52.815 53.050 -0.008 0.000 0.975 284 N CB 0.880 39.364 38.487 -0.005 0.000 1.157 284 N HN 0.085 nan 8.380 nan 0.000 0.465 285 E N 1.275 121.468 120.200 -0.011 0.000 1.881 285 E HA 0.112 4.462 4.350 0.000 0.000 0.264 285 E C -0.684 175.910 176.600 -0.009 0.000 1.243 285 E CA -0.313 56.077 56.400 -0.017 0.000 0.965 285 E CB 0.066 29.758 29.700 -0.013 0.000 1.055 285 E HN 0.262 nan 8.360 nan 0.000 0.412 286 V N -0.642 119.257 119.914 -0.025 0.000 3.040 286 V HA 0.747 4.867 4.120 0.000 0.000 0.312 286 V C -0.134 175.917 176.094 -0.072 0.000 1.115 286 V CA -0.887 61.416 62.300 0.004 0.000 0.998 286 V CB 2.428 34.301 31.823 0.084 0.000 1.042 286 V HN 0.274 nan 8.190 nan 0.000 0.433 287 S N 1.300 117.001 115.700 0.001 0.000 2.569 287 S HA 0.874 5.344 4.470 0.000 0.000 0.280 287 S C -1.470 173.269 174.600 0.232 0.000 1.111 287 S CA -0.308 57.867 58.200 -0.042 0.000 0.887 287 S CB 1.528 64.724 63.200 -0.006 0.000 1.095 287 S HN 0.594 nan 8.310 nan 0.000 0.476 288 F N 1.748 121.716 119.950 0.030 0.000 2.443 288 F HA 0.614 5.141 4.527 0.000 0.000 0.335 288 F C -0.083 175.745 175.800 0.046 0.000 1.104 288 F CA -1.539 56.485 58.000 0.039 0.000 1.013 288 F CB 1.326 40.349 39.000 0.038 0.000 1.136 288 F HN 0.121 nan 8.300 nan 0.000 0.470 289 V N 5.200 125.265 119.914 0.252 0.000 2.443 289 V HA 0.424 4.544 4.120 0.000 0.000 0.293 289 V C -0.104 176.116 176.094 0.211 0.000 1.021 289 V CA -0.688 61.725 62.300 0.187 0.000 0.848 289 V CB 1.786 33.721 31.823 0.188 0.000 0.998 289 V HN 0.513 nan 8.190 nan 0.000 0.424 290 I N 3.838 124.490 120.570 0.137 0.000 2.331 290 I HA 0.413 4.584 4.170 0.000 0.000 0.292 290 I C 0.720 176.897 176.117 0.101 0.000 0.998 290 I CA -0.308 61.067 61.300 0.125 0.000 1.267 290 I CB 1.419 39.458 38.000 0.065 0.000 1.386 290 I HN 0.672 nan 8.210 nan 0.000 0.476 291 H N 3.500 122.567 119.070 -0.006 0.000 2.460 291 H HA 0.137 4.694 4.556 0.000 0.000 0.297 291 H C -0.037 175.282 175.328 -0.016 0.000 1.023 291 H CA 0.349 56.393 56.048 -0.007 0.000 1.321 291 H CB 0.333 30.095 29.762 -0.001 0.000 1.455 291 H HN 0.692 nan 8.280 nan 0.000 0.539 292 N N -0.210 118.551 118.700 0.103 0.000 2.321 292 N HA 0.370 5.110 4.740 0.000 0.000 0.290 292 N C -1.663 173.823 175.510 -0.039 0.000 1.212 292 N CA -0.755 52.309 53.050 0.023 0.000 0.767 292 N CB 1.865 40.372 38.487 0.033 0.000 1.494 292 N HN -0.055 nan 8.380 nan 0.000 0.479 293 L N 0.147 121.317 121.223 -0.088 0.000 2.342 293 L HA 0.536 4.876 4.340 0.000 0.000 0.276 293 L C -2.503 174.215 176.870 -0.254 0.000 0.997 293 L CA -1.955 52.796 54.840 -0.148 0.000 0.838 293 L CB 2.073 44.071 42.059 -0.103 0.000 1.224 293 L HN 0.460 nan 8.230 nan 0.000 0.416 294 P HA 0.180 nan 4.420 nan 0.000 0.280 294 P C -0.627 176.359 177.300 -0.523 0.000 1.386 294 P CA -0.136 62.510 63.100 -0.755 0.000 0.899 294 P CB 0.973 31.612 31.700 -1.767 0.000 1.098 295 V N 4.950 124.676 119.914 -0.314 0.000 2.581 295 V HA 0.282 4.402 4.120 0.000 0.000 0.303 295 V C 0.660 176.666 176.094 -0.145 0.000 1.041 295 V CA -1.113 61.066 62.300 -0.203 0.000 0.907 295 V CB 1.707 33.448 31.823 -0.137 0.000 0.994 295 V HN 0.340 nan 8.190 nan 0.000 0.442 296 L N 3.510 124.665 121.223 -0.114 0.000 2.601 296 L HA 0.194 4.535 4.340 0.000 0.000 0.277 296 L C 1.066 177.906 176.870 -0.050 0.000 1.219 296 L CA 0.184 54.985 54.840 -0.064 0.000 0.915 296 L CB 0.015 42.037 42.059 -0.061 0.000 1.160 296 L HN 0.846 nan 8.230 nan 0.000 0.494 297 A N 3.354 126.161 122.820 -0.021 0.000 2.546 297 A HA 0.383 4.703 4.320 0.000 0.000 0.243 297 A C 1.134 178.709 177.584 -0.014 0.000 1.063 297 A CA 0.728 52.758 52.037 -0.012 0.000 0.757 297 A CB 0.181 19.187 19.000 0.009 0.000 0.991 297 A HN 1.041 nan 8.150 nan 0.000 0.503 298 K N 0.872 121.262 120.400 -0.016 0.000 3.604 298 K HA -0.202 4.118 4.320 0.000 0.000 0.271 298 K C 0.979 177.562 176.600 -0.028 0.000 1.180 298 K CA 2.157 58.437 56.287 -0.011 0.000 1.017 298 K CB -2.733 29.768 32.500 0.003 0.000 1.292 298 K HN 0.741 nan 8.250 nan 0.000 0.501 299 M N -0.234 119.334 119.600 -0.054 0.000 2.349 299 M HA 0.291 4.772 4.480 0.000 0.000 0.266 299 M C 2.766 179.007 176.300 -0.098 0.000 1.076 299 M CA 1.571 56.813 55.300 -0.096 0.000 1.126 299 M CB -1.000 31.524 32.600 -0.127 0.000 1.392 299 M HN 0.821 nan 8.290 nan 0.000 0.440 300 A N 0.658 123.439 122.820 -0.066 0.000 1.908 300 A HA -0.053 4.267 4.320 0.000 0.000 0.218 300 A C 2.417 179.992 177.584 -0.014 0.000 1.181 300 A CA 2.202 54.214 52.037 -0.042 0.000 0.627 300 A CB -0.871 18.109 19.000 -0.034 0.000 0.818 300 A HN 0.462 nan 8.150 nan 0.000 0.445 301 A N -0.860 121.956 122.820 -0.007 0.000 2.015 301 A HA 0.100 4.421 4.320 0.000 0.000 0.219 301 A C 2.203 179.808 177.584 0.034 0.000 1.163 301 A CA 1.604 53.651 52.037 0.016 0.000 0.646 301 A CB -0.668 18.342 19.000 0.016 0.000 0.806 301 A HN 0.344 nan 8.150 nan 0.000 0.448 302 V N -0.678 119.246 119.914 0.017 0.000 2.255 302 V HA -0.187 3.933 4.120 0.000 0.000 0.243 302 V C 2.809 178.959 176.094 0.094 0.000 1.038 302 V CA 2.227 64.559 62.300 0.053 0.000 1.008 302 V CB -0.772 31.055 31.823 0.007 0.000 0.645 302 V HN 0.661 nan 8.190 nan 0.000 0.449 303 S N 0.201 115.903 115.700 0.002 0.000 2.374 303 S HA -0.287 4.184 4.470 0.000 0.000 0.227 303 S C 2.264 176.987 174.600 0.205 0.000 1.037 303 S CA 2.544 60.824 58.200 0.133 0.000 1.024 303 S CB -0.408 62.807 63.200 0.024 0.000 0.861 303 S HN 0.641 nan 8.310 nan 0.000 0.456 304 K N 0.892 121.363 120.400 0.118 0.000 2.032 304 K HA 0.182 4.502 4.320 0.000 0.000 0.209 304 K C 2.345 179.011 176.600 0.109 0.000 1.048 304 K CA 1.819 58.170 56.287 0.106 0.000 0.927 304 K CB -1.715 30.825 32.500 0.067 0.000 0.712 304 K HN 0.735 nan 8.250 nan 0.000 0.441 305 A N -0.609 122.276 122.820 0.108 0.000 2.172 305 A HA 0.061 4.381 4.320 0.000 0.000 0.216 305 A C 1.948 179.602 177.584 0.117 0.000 1.154 305 A CA 1.294 53.390 52.037 0.099 0.000 0.701 305 A CB -0.676 18.380 19.000 0.093 0.000 0.789 305 A HN 0.620 nan 8.150 nan 0.000 0.465 306 C N -1.066 118.339 119.300 0.176 0.000 2.668 306 C HA 0.498 4.959 4.460 0.000 0.000 0.301 306 C C 1.983 177.041 174.990 0.114 0.000 1.351 306 C CA -0.344 58.777 59.018 0.173 0.000 1.757 306 C CB -1.537 26.405 27.740 0.337 0.000 2.179 306 C HN 0.922 nan 8.230 nan 0.000 0.586 307 G N 2.200 111.059 108.800 0.099 0.000 2.698 307 G HA2 -0.415 3.545 3.960 0.000 0.000 0.337 307 G HA3 -0.415 3.545 3.960 0.000 0.000 0.337 307 G C 0.766 175.702 174.900 0.060 0.000 1.196 307 G CA 1.093 46.232 45.100 0.066 0.000 0.965 307 G HN 0.794 nan 8.290 nan 0.000 0.550 308 N N -0.129 118.572 118.700 0.003 0.000 2.273 308 N HA 0.548 5.288 4.740 0.000 0.000 0.231 308 N C 1.722 177.189 175.510 -0.072 0.000 1.134 308 N CA 1.225 54.250 53.050 -0.041 0.000 0.856 308 N CB 0.127 38.568 38.487 -0.076 0.000 1.068 308 N HN 0.836 nan 8.380 nan 0.000 0.510 309 M N -1.359 118.184 119.600 -0.095 0.000 2.229 309 M HA 0.157 4.637 4.480 0.000 0.000 0.264 309 M C 0.519 176.545 176.300 -0.456 0.000 1.063 309 M CA 2.164 57.274 55.300 -0.317 0.000 1.114 309 M CB -0.066 32.259 32.600 -0.458 0.000 1.387 309 M HN 0.438 nan 8.290 nan 0.000 0.420 310 F N -1.242 118.738 119.950 0.050 0.000 2.463 310 F HA 0.437 4.964 4.527 0.000 0.000 0.271 310 F C 1.607 177.428 175.800 0.036 0.000 0.888 310 F CA 0.489 58.520 58.000 0.051 0.000 1.149 310 F CB -0.338 38.700 39.000 0.065 0.000 1.071 310 F HN 0.145 nan 8.300 nan 0.000 0.802 311 G N 1.351 110.302 108.800 0.251 0.000 2.171 311 G HA2 -0.262 3.699 3.960 0.000 0.000 0.238 311 G HA3 -0.262 3.699 3.960 0.000 0.000 0.238 311 G C 0.869 175.908 174.900 0.232 0.000 1.039 311 G CA 0.406 45.609 45.100 0.172 0.000 0.759 311 G HN 0.312 nan 8.290 nan 0.000 0.501 312 L N -0.071 121.277 121.223 0.208 0.000 2.043 312 L HA 0.021 4.362 4.340 0.000 0.000 0.212 312 L C 2.842 179.771 176.870 0.098 0.000 1.075 312 L CA 2.742 57.651 54.840 0.115 0.000 0.752 312 L CB -0.304 41.775 42.059 0.032 0.000 0.891 312 L HN 0.466 nan 8.230 nan 0.000 0.432 313 M N -2.000 117.671 119.600 0.119 0.000 2.562 313 M HA -0.088 4.392 4.480 0.000 0.000 0.257 313 M C 1.681 177.952 176.300 -0.049 0.000 1.099 313 M CA 0.973 56.285 55.300 0.020 0.000 1.099 313 M CB -1.046 31.537 32.600 -0.028 0.000 1.427 313 M HN 0.354 nan 8.290 nan 0.000 0.489 314 H N -0.161 118.925 119.070 0.026 0.000 2.562 314 H HA 0.260 4.816 4.556 0.000 0.000 0.267 314 H C 1.619 176.961 175.328 0.023 0.000 0.959 314 H CA 0.954 57.015 56.048 0.021 0.000 1.204 314 H CB 0.182 29.959 29.762 0.026 0.000 1.430 314 H HN 0.533 nan 8.280 nan 0.000 0.545 315 G N -0.021 108.861 108.800 0.137 0.000 2.176 315 G HA2 -0.312 3.649 3.960 0.000 0.000 0.232 315 G HA3 -0.312 3.649 3.960 0.000 0.000 0.232 315 G C 1.232 176.194 174.900 0.103 0.000 0.986 315 G CA 0.671 45.827 45.100 0.093 0.000 0.643 315 G HN 0.539 nan 8.290 nan 0.000 0.522 316 T N -2.766 111.857 114.554 0.116 0.000 3.092 316 T HA 0.402 4.752 4.350 0.000 0.000 0.258 316 T C 1.173 175.947 174.700 0.123 0.000 1.031 316 T CA 0.549 62.709 62.100 0.101 0.000 0.925 316 T CB 0.076 68.983 68.868 0.066 0.000 1.036 316 T HN 0.967 nan 8.240 nan 0.000 0.544 317 C N 4.205 123.585 119.300 0.134 0.000 2.651 317 C HA 0.394 4.854 4.460 0.000 0.000 0.410 317 C C -2.240 172.834 174.990 0.141 0.000 1.372 317 C CA -1.979 57.132 59.018 0.154 0.000 1.707 317 C CB -0.349 27.482 27.740 0.151 0.000 2.501 317 C HN 0.356 nan 8.230 nan 0.000 0.598 318 P HA 0.125 nan 4.420 nan 0.000 0.265 318 P C -0.504 176.849 177.300 0.089 0.000 1.193 318 P CA 0.647 63.825 63.100 0.130 0.000 0.765 318 P CB 0.428 32.198 31.700 0.116 0.000 0.823 319 E N 1.344 121.589 120.200 0.076 0.000 2.212 319 E HA 0.396 4.746 4.350 0.000 0.000 0.270 319 E C -0.264 176.328 176.600 -0.013 0.000 0.956 319 E CA -0.347 56.065 56.400 0.020 0.000 0.825 319 E CB 1.206 30.908 29.700 0.005 0.000 1.167 319 E HN 0.262 nan 8.360 nan 0.000 0.400 320 T N 0.648 115.181 114.554 -0.035 0.000 2.823 320 T HA 0.129 4.479 4.350 0.000 0.000 0.279 320 T C 0.327 174.984 174.700 -0.070 0.000 0.998 320 T CA -0.471 61.594 62.100 -0.057 0.000 0.994 320 T CB 0.961 69.798 68.868 -0.053 0.000 0.960 320 T HN 0.474 nan 8.240 nan 0.000 0.448 321 S N 1.810 117.461 115.700 -0.082 0.000 3.410 321 S HA -0.142 4.329 4.470 0.000 0.000 0.369 321 S C 0.959 175.519 174.600 -0.067 0.000 0.961 321 S CA 0.384 58.537 58.200 -0.077 0.000 1.248 321 S CB -1.206 61.946 63.200 -0.080 0.000 0.914 321 S HN 1.061 nan 8.310 nan 0.000 0.497 322 G N 0.488 109.246 108.800 -0.070 0.000 2.611 322 G HA2 0.595 4.555 3.960 0.000 0.000 0.273 322 G HA3 0.595 4.555 3.960 0.000 0.000 0.273 322 G C 0.643 175.524 174.900 -0.032 0.000 1.305 322 G CA -0.132 44.936 45.100 -0.053 0.000 1.010 322 G HN 0.804 nan 8.290 nan 0.000 0.509 323 G N -1.842 106.954 108.800 -0.006 0.000 2.531 323 G HA2 0.500 4.461 3.960 0.000 0.000 0.281 323 G HA3 0.500 4.461 3.960 0.000 0.000 0.281 323 G C -0.319 174.598 174.900 0.027 0.000 1.382 323 G CA -0.953 44.163 45.100 0.026 0.000 1.045 323 G HN 0.530 nan 8.290 nan 0.000 0.533 324 L N -0.038 121.218 121.223 0.055 0.000 2.334 324 L HA 0.387 4.727 4.340 0.000 0.000 0.277 324 L C -0.589 176.294 176.870 0.021 0.000 1.075 324 L CA -0.662 54.204 54.840 0.044 0.000 0.804 324 L CB 1.567 43.669 42.059 0.071 0.000 1.174 324 L HN 0.254 nan 8.230 nan 0.000 0.438 325 L N 5.273 126.498 121.223 0.003 0.000 2.276 325 L HA 0.563 4.903 4.340 0.000 0.000 0.286 325 L C -0.622 176.211 176.870 -0.061 0.000 1.024 325 L CA 0.206 55.031 54.840 -0.025 0.000 0.826 325 L CB 0.806 42.867 42.059 0.003 0.000 1.211 325 L HN 0.349 nan 8.230 nan 0.000 0.422 326 I N 3.995 124.487 120.570 -0.130 0.000 2.608 326 I HA 0.373 4.543 4.170 0.000 0.000 0.295 326 I C -0.796 175.193 176.117 -0.213 0.000 1.049 326 I CA -0.605 60.594 61.300 -0.168 0.000 1.063 326 I CB 1.991 39.830 38.000 -0.268 0.000 1.248 326 I HN 0.453 nan 8.210 nan 0.000 0.424 327 C N 6.615 125.814 119.300 -0.169 0.000 2.223 327 C HA 0.622 5.082 4.460 0.000 0.000 0.324 327 C C 0.076 174.966 174.990 -0.167 0.000 1.196 327 C CA -0.448 58.473 59.018 -0.162 0.000 1.628 327 C CB -0.817 26.884 27.740 -0.066 0.000 2.229 327 C HN 0.512 nan 8.230 nan 0.000 0.486 328 L N 5.492 126.588 121.223 -0.212 0.000 2.381 328 L HA 0.490 4.830 4.340 0.000 0.000 0.268 328 L C -2.293 174.463 176.870 -0.189 0.000 0.997 328 L CA -1.856 52.828 54.840 -0.261 0.000 0.818 328 L CB 2.331 44.220 42.059 -0.283 0.000 1.310 328 L HN 0.286 nan 8.230 nan 0.000 0.416 329 P HA 0.053 nan 4.420 nan 0.000 0.268 329 P C 0.119 177.380 177.300 -0.066 0.000 1.208 329 P CA -0.211 62.845 63.100 -0.073 0.000 0.777 329 P CB 0.601 32.276 31.700 -0.042 0.000 0.875 330 R N 1.958 122.435 120.500 -0.038 0.000 2.127 330 R HA -0.214 4.126 4.340 0.000 0.000 0.238 330 R C 2.172 178.445 176.300 -0.045 0.000 1.134 330 R CA 2.263 58.336 56.100 -0.046 0.000 0.975 330 R CB -0.578 29.703 30.300 -0.031 0.000 0.865 330 R HN 0.612 nan 8.270 nan 0.000 0.447 331 E N 0.637 120.822 120.200 -0.024 0.000 2.046 331 E HA -0.143 4.207 4.350 0.000 0.000 0.190 331 E C 1.806 178.393 176.600 -0.021 0.000 0.982 331 E CA 1.008 57.401 56.400 -0.013 0.000 0.800 331 E CB -0.518 29.191 29.700 0.014 0.000 0.756 331 E HN 0.442 nan 8.360 nan 0.000 0.449 332 Q N -0.421 119.374 119.800 -0.007 0.000 2.439 332 Q HA 0.030 4.371 4.340 0.000 0.000 0.211 332 Q C 2.337 178.237 176.000 -0.166 0.000 0.978 332 Q CA 1.125 56.934 55.803 0.010 0.000 0.897 332 Q CB -0.111 28.678 28.738 0.084 0.000 0.956 332 Q HN 0.617 nan 8.270 nan 0.000 0.483 333 A N 1.102 123.836 122.820 -0.142 0.000 1.843 333 A HA 0.091 4.411 4.320 0.000 0.000 0.213 333 A C 2.355 179.856 177.584 -0.139 0.000 1.202 333 A CA 1.347 53.287 52.037 -0.162 0.000 0.607 333 A CB -0.686 18.233 19.000 -0.136 0.000 0.847 333 A HN 0.338 nan 8.150 nan 0.000 0.445 334 A N -0.395 122.353 122.820 -0.120 0.000 1.902 334 A HA -0.177 4.143 4.320 0.000 0.000 0.217 334 A C 2.267 179.753 177.584 -0.164 0.000 1.181 334 A CA 1.780 53.751 52.037 -0.110 0.000 0.623 334 A CB -0.521 18.432 19.000 -0.079 0.000 0.818 334 A HN 0.514 nan 8.150 nan 0.000 0.443 335 R N -1.739 118.625 120.500 -0.227 0.000 2.073 335 R HA -0.150 4.190 4.340 0.000 0.000 0.234 335 R C 2.025 177.904 176.300 -0.702 0.000 1.134 335 R CA 1.806 57.706 56.100 -0.333 0.000 0.952 335 R CB -0.441 29.730 30.300 -0.215 0.000 0.850 335 R HN 0.586 nan 8.270 nan 0.000 0.433 336 F N 0.471 119.699 119.950 -1.203 0.000 2.095 336 F HA -0.314 4.213 4.527 0.000 0.000 0.298 336 F C 2.284 177.829 175.800 -0.425 0.000 1.104 336 F CA 1.616 58.993 58.000 -1.040 0.000 1.232 336 F CB -0.314 38.272 39.000 -0.689 0.000 0.987 336 F HN 0.078 nan 8.300 nan 0.000 0.475 337 C N 0.619 119.925 119.300 0.010 0.000 2.425 337 C HA -0.112 4.348 4.460 0.000 0.000 0.277 337 C C 3.158 178.059 174.990 -0.148 0.000 1.280 337 C CA 1.074 60.077 59.018 -0.025 0.000 1.744 337 C CB -1.831 25.886 27.740 -0.039 0.000 1.989 337 C HN 0.666 nan 8.230 nan 0.000 0.491 338 A N 0.389 123.112 122.820 -0.162 0.000 1.902 338 A HA -0.210 4.110 4.320 0.000 0.000 0.217 338 A C 2.015 179.515 177.584 -0.140 0.000 1.181 338 A CA 2.151 54.106 52.037 -0.137 0.000 0.623 338 A CB -0.511 18.426 19.000 -0.106 0.000 0.818 338 A HN 0.595 nan 8.150 nan 0.000 0.443 339 E N 0.114 120.212 120.200 -0.171 0.000 2.230 339 E HA -0.054 4.296 4.350 0.000 0.000 0.192 339 E C 1.528 178.014 176.600 -0.189 0.000 0.987 339 E CA 1.046 57.370 56.400 -0.126 0.000 0.841 339 E CB -0.396 29.304 29.700 0.001 0.000 0.783 339 E HN 0.708 nan 8.360 nan 0.000 0.481 340 I N -1.032 119.363 120.570 -0.291 0.000 2.439 340 I HA 0.017 4.188 4.170 0.000 0.000 0.251 340 I C 2.230 178.247 176.117 -0.166 0.000 1.139 340 I CA 1.107 62.251 61.300 -0.261 0.000 1.438 340 I CB -0.266 37.553 38.000 -0.302 0.000 1.085 340 I HN -0.112 nan 8.210 nan 0.000 0.427 341 K N 0.814 121.115 120.400 -0.165 0.000 2.076 341 K HA 0.152 4.473 4.320 0.000 0.000 0.204 341 K C 0.303 176.817 176.600 -0.144 0.000 1.051 341 K CA 1.079 57.273 56.287 -0.155 0.000 0.949 341 K CB 0.204 32.609 32.500 -0.159 0.000 0.726 341 K HN 0.347 nan 8.250 nan 0.000 0.443 342 S N 2.273 117.898 115.700 -0.125 0.000 2.060 342 S HA 0.321 4.791 4.470 0.000 0.000 0.156 342 S C -2.567 171.980 174.600 -0.089 0.000 1.690 342 S CA -1.185 56.953 58.200 -0.103 0.000 1.238 342 S CB 1.356 64.505 63.200 -0.086 0.000 1.150 342 S HN 0.127 nan 8.310 nan 0.000 0.437 348 G N 0.109 108.735 108.800 -0.291 0.000 2.425 348 G HA2 0.565 4.525 3.960 0.000 0.000 0.302 348 G HA3 0.565 4.525 3.960 0.000 0.000 0.302 348 G C -1.153 173.438 174.900 -0.515 0.000 1.159 348 G CA -0.094 44.831 45.100 -0.292 0.000 0.865 348 G HN 0.210 nan 8.290 nan 0.000 0.515 349 H N -0.853 118.158 119.070 -0.098 0.000 2.771 349 H HA 0.295 4.851 4.556 0.000 0.000 0.361 349 H C -0.094 175.138 175.328 -0.160 0.000 1.108 349 H CA -0.664 55.325 56.048 -0.098 0.000 1.201 349 H CB 2.127 31.855 29.762 -0.057 0.000 1.681 349 H HN 0.622 nan 8.280 nan 0.000 0.534 350 Q N 2.312 122.048 119.800 -0.107 0.000 2.392 350 Q HA 0.553 4.893 4.340 0.000 0.000 0.262 350 Q C -1.077 174.609 176.000 -0.524 0.000 1.003 350 Q CA -0.380 55.195 55.803 -0.379 0.000 0.888 350 Q CB 0.728 29.137 28.738 -0.549 0.000 1.260 350 Q HN 0.693 nan 8.270 nan 0.000 0.435 351 A N 3.956 126.442 122.820 -0.557 0.000 2.479 351 A HA 0.740 5.060 4.320 0.000 0.000 0.296 351 A C -1.732 175.594 177.584 -0.430 0.000 1.121 351 A CA -0.793 51.055 52.037 -0.316 0.000 0.743 351 A CB 1.289 20.324 19.000 0.058 0.000 1.323 351 A HN 0.821 nan 8.150 nan 0.000 0.415 352 W N 0.766 122.075 121.300 0.015 0.000 2.819 352 W HA 0.413 5.073 4.660 0.000 0.000 0.337 352 W C -0.973 175.526 176.519 -0.033 0.000 1.077 352 W CA -0.733 56.607 57.345 -0.007 0.000 1.226 352 W CB 1.551 31.007 29.460 -0.007 0.000 1.419 352 W HN 0.366 nan 8.180 nan 0.000 0.502 353 I N 4.524 125.193 120.570 0.165 0.000 2.379 353 I HA 0.017 4.188 4.170 0.000 0.000 0.290 353 I C 1.019 177.186 176.117 0.083 0.000 1.063 353 I CA 0.125 61.465 61.300 0.067 0.000 1.351 353 I CB 0.180 38.185 38.000 0.007 0.000 1.410 353 I HN 0.476 nan 8.210 nan 0.000 0.505 354 I N 2.568 123.165 120.570 0.044 0.000 4.323 354 I HA 0.599 4.769 4.170 0.000 0.000 0.328 354 I C 0.680 176.824 176.117 0.045 0.000 1.310 354 I CA 0.030 61.357 61.300 0.045 0.000 1.186 354 I CB 0.998 39.014 38.000 0.028 0.000 1.130 354 I HN 0.503 nan 8.210 nan 0.000 0.411 355 G N 1.258 110.053 108.800 -0.009 0.000 2.489 355 G HA2 0.551 4.511 3.960 0.000 0.000 0.305 355 G HA3 0.551 4.511 3.960 0.000 0.000 0.305 355 G C -2.158 172.698 174.900 -0.074 0.000 1.311 355 G CA -0.465 44.641 45.100 0.010 0.000 0.813 355 G HN 0.107 nan 8.290 nan 0.000 0.480 356 I N -0.518 120.036 120.570 -0.027 0.000 2.785 356 I HA 0.734 4.904 4.170 0.000 0.000 0.302 356 I C -0.710 175.416 176.117 0.016 0.000 1.069 356 I CA -0.977 60.301 61.300 -0.037 0.000 1.045 356 I CB 2.431 40.412 38.000 -0.031 0.000 1.236 356 I HN 0.395 nan 8.210 nan 0.000 0.429 357 V N 6.166 126.091 119.914 0.019 0.000 2.427 357 V HA 0.558 4.678 4.120 0.000 0.000 0.286 357 V C -0.294 175.878 176.094 0.130 0.000 1.034 357 V CA -0.459 61.923 62.300 0.136 0.000 0.893 357 V CB 1.027 32.925 31.823 0.124 0.000 0.982 357 V HN 0.817 nan 8.190 nan 0.000 0.452 358 E N 3.360 123.655 120.200 0.159 0.000 2.392 358 E HA 0.541 4.891 4.350 0.000 0.000 0.269 358 E C -1.195 175.455 176.600 0.084 0.000 0.924 358 E CA -1.251 55.209 56.400 0.100 0.000 0.784 358 E CB 2.026 31.779 29.700 0.090 0.000 1.292 358 E HN 0.481 nan 8.360 nan 0.000 0.447 359 K N 0.484 120.917 120.400 0.054 0.000 2.484 359 K HA 0.380 4.701 4.320 0.000 0.000 0.280 359 K C 0.037 176.654 176.600 0.027 0.000 1.013 359 K CA 0.844 57.152 56.287 0.035 0.000 1.029 359 K CB 0.646 33.161 32.500 0.024 0.000 0.902 359 K HN 0.673 nan 8.250 nan 0.000 0.481 360 G N 1.226 110.032 108.800 0.011 0.000 2.570 360 G HA2 0.060 4.020 3.960 0.000 0.000 0.310 360 G HA3 0.060 4.020 3.960 0.000 0.000 0.310 360 G C -1.153 173.733 174.900 -0.024 0.000 1.266 360 G CA -0.732 44.366 45.100 -0.004 0.000 0.825 360 G HN 0.602 nan 8.290 nan 0.000 0.483 361 N N -0.543 118.135 118.700 -0.037 0.000 2.458 361 N HA 0.144 4.885 4.740 0.000 0.000 0.274 361 N C 0.410 175.875 175.510 -0.074 0.000 1.242 361 N CA -0.559 52.464 53.050 -0.046 0.000 0.904 361 N CB 0.154 38.620 38.487 -0.035 0.000 1.206 361 N HN 0.727 nan 8.380 nan 0.000 0.510 362 R N -1.065 119.367 120.500 -0.113 0.000 3.332 362 R HA -0.142 4.198 4.340 0.000 0.000 0.263 362 R C -0.697 175.494 176.300 -0.181 0.000 1.053 362 R CA 1.168 57.161 56.100 -0.178 0.000 0.705 362 R CB -2.777 27.444 30.300 -0.132 0.000 1.166 362 R HN 0.712 nan 8.270 nan 0.000 0.427 363 T N -3.081 111.369 114.554 -0.174 0.000 2.907 363 T HA 0.896 5.246 4.350 0.000 0.000 0.290 363 T C -0.250 174.370 174.700 -0.133 0.000 1.066 363 T CA -0.406 61.614 62.100 -0.132 0.000 1.012 363 T CB 2.627 71.454 68.868 -0.068 0.000 1.184 363 T HN 0.357 nan 8.240 nan 0.000 0.522 364 A N 1.052 123.842 122.820 -0.050 0.000 2.401 364 A HA 0.960 5.280 4.320 0.000 0.000 0.310 364 A C -0.441 177.176 177.584 0.055 0.000 1.075 364 A CA -1.250 50.820 52.037 0.055 0.000 0.746 364 A CB 1.344 20.419 19.000 0.125 0.000 1.277 364 A HN 1.229 nan 8.150 nan 0.000 0.425 365 R N 1.036 121.583 120.500 0.079 0.000 2.629 365 R HA 0.693 5.033 4.340 0.000 0.000 0.266 365 R C -1.922 174.398 176.300 0.034 0.000 1.051 365 R CA -0.683 55.443 56.100 0.042 0.000 0.895 365 R CB 0.865 31.177 30.300 0.019 0.000 1.246 365 R HN 0.481 nan 8.270 nan 0.000 0.459 366 I N 3.821 124.395 120.570 0.008 0.000 2.499 366 I HA 0.340 4.510 4.170 0.000 0.000 0.296 366 I C 1.123 177.201 176.117 -0.064 0.000 0.992 366 I CA -1.306 59.981 61.300 -0.022 0.000 1.297 366 I CB 1.421 39.408 38.000 -0.022 0.000 1.410 366 I HN 0.610 nan 8.210 nan 0.000 0.507 367 I N 0.355 120.854 120.570 -0.118 0.000 3.194 367 I HA 0.121 4.292 4.170 0.000 0.000 0.283 367 I C 0.567 176.618 176.117 -0.109 0.000 1.199 367 I CA -0.273 60.939 61.300 -0.148 0.000 1.328 367 I CB 0.379 38.218 38.000 -0.268 0.000 1.404 367 I HN 0.520 nan 8.210 nan 0.000 0.618 368 D N 1.383 121.726 120.400 -0.094 0.000 2.133 368 D HA -0.105 4.536 4.640 0.000 0.000 0.195 368 D C 0.244 176.495 176.300 -0.081 0.000 0.997 368 D CA 1.872 55.826 54.000 -0.076 0.000 0.840 368 D CB -0.076 40.690 40.800 -0.057 0.000 0.947 368 D HN 0.471 nan 8.370 nan 0.000 0.452 369 K N 0.759 121.111 120.400 -0.079 0.000 2.626 369 K HA 0.281 4.601 4.320 0.000 0.000 0.223 369 K C -2.682 173.878 176.600 -0.066 0.000 0.992 369 K CA -1.433 54.814 56.287 -0.067 0.000 1.024 369 K CB 2.404 34.876 32.500 -0.047 0.000 1.225 369 K HN -0.007 nan 8.250 nan 0.000 0.498 370 P HA 0.171 nan 4.420 nan 0.000 0.275 370 P C -0.671 176.607 177.300 -0.037 0.000 1.228 370 P CA -0.574 62.492 63.100 -0.058 0.000 0.786 370 P CB 0.705 32.368 31.700 -0.061 0.000 0.927 371 R N 2.748 123.238 120.500 -0.017 0.000 2.298 371 R HA 0.264 4.604 4.340 0.000 0.000 0.310 371 R C -0.363 175.920 176.300 -0.028 0.000 1.068 371 R CA -0.346 55.748 56.100 -0.010 0.000 0.957 371 R CB 0.081 30.389 30.300 0.014 0.000 1.003 371 R HN 0.353 nan 8.270 nan 0.000 0.454 372 I N 7.426 127.976 120.570 -0.033 0.000 2.291 372 I HA 0.188 4.358 4.170 0.000 0.000 0.290 372 I C 0.315 176.402 176.117 -0.050 0.000 1.050 372 I CA -0.572 60.696 61.300 -0.054 0.000 1.245 372 I CB 0.791 38.764 38.000 -0.047 0.000 1.405 372 I HN 0.611 nan 8.210 nan 0.000 0.478 373 I N 6.031 126.550 120.570 -0.085 0.000 2.379 373 I HA 0.099 4.269 4.170 0.000 0.000 0.290 373 I C 0.722 176.795 176.117 -0.074 0.000 1.063 373 I CA -0.298 60.966 61.300 -0.060 0.000 1.351 373 I CB 0.544 38.503 38.000 -0.068 0.000 1.410 373 I HN 0.396 nan 8.210 nan 0.000 0.505 374 E N 6.801 126.991 120.200 -0.016 0.000 2.089 374 E HA 0.230 4.580 4.350 0.000 0.000 0.284 374 E C -0.763 175.857 176.600 0.033 0.000 1.023 374 E CA -0.384 56.010 56.400 -0.009 0.000 0.819 374 E CB 1.834 31.536 29.700 0.003 0.000 1.076 374 E HN 0.277 nan 8.360 nan 0.000 0.396 375 V N 2.790 122.722 119.914 0.030 0.000 2.318 375 V HA 0.299 4.419 4.120 0.000 0.000 0.271 375 V C 0.590 176.732 176.094 0.079 0.000 1.030 375 V CA -0.782 61.583 62.300 0.108 0.000 0.844 375 V CB 0.852 32.771 31.823 0.160 0.000 1.015 375 V HN 0.662 nan 8.190 nan 0.000 0.460 376 A N 7.034 129.902 122.820 0.079 0.000 2.386 376 A HA 0.691 5.011 4.320 0.000 0.000 0.248 376 A C -1.478 176.143 177.584 0.062 0.000 1.082 376 A CA -0.887 51.185 52.037 0.057 0.000 0.789 376 A CB -0.354 18.676 19.000 0.049 0.000 1.025 376 A HN 0.741 nan 8.150 nan 0.000 0.490 377 P HA 0.000 nan 4.420 nan 0.000 0.216 377 P CA 0.000 63.128 63.100 0.047 0.000 0.800 377 P CB 0.000 31.723 31.700 0.038 0.000 0.726