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 2axj_1_A DATA FIRST_RESID 3 DATA SEQUENCE DGGITQSPKY LFRKEGQNVT LScEQNLNHD AMYWYRQDPG QGLRLIYYSQ DATA SEQUENCE IVNDFQKGDI AEGYSVSREK KESFPLTVTS AQKNPTAFYL cASRDRGTEK DATA SEQUENCE LFFGSGTQLS VLEDLNKVFP PEVAVFEPSE AEISHTQKAT LVcLATGFYP DATA SEQUENCE DHVELSWWVN GKEVHSGVST DPQPLKEQPA LNDSRYCLSS RLRVSATFWQ DATA SEQUENCE NPRNHFRcQV QFYGLSENDE WTQDRAKPVT QIVSAEAWGR AD 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.308 176.300 0.013 0.000 2.045 3 D CA 0.000 54.011 54.000 0.019 0.000 0.868 3 D CB 0.000 40.815 40.800 0.024 0.000 0.688 4 G N 0.177 108.977 108.800 0.000 0.000 2.799 4 G HA2 0.366 4.327 3.960 0.000 0.000 0.271 4 G HA3 0.366 4.327 3.960 0.000 0.000 0.271 4 G C 0.376 175.264 174.900 -0.020 0.000 1.067 4 G CA -0.019 45.065 45.100 -0.026 0.000 1.251 4 G HN 0.825 nan 8.290 nan 0.000 0.560 5 G N -0.413 108.378 108.800 -0.016 0.000 2.976 5 G HA2 0.778 4.738 3.960 0.000 0.000 0.276 5 G HA3 0.778 4.738 3.960 0.000 0.000 0.276 5 G C -0.529 174.363 174.900 -0.013 0.000 1.207 5 G CA -0.806 44.302 45.100 0.013 0.000 0.803 5 G HN 0.778 nan 8.290 nan 0.000 0.572 6 I N 0.715 121.299 120.570 0.022 0.000 2.412 6 I HA 0.452 4.622 4.170 0.000 0.000 0.296 6 I C -0.469 175.652 176.117 0.008 0.000 0.987 6 I CA -0.398 60.904 61.300 0.003 0.000 1.180 6 I CB 2.271 40.278 38.000 0.011 0.000 1.340 6 I HN 0.193 nan 8.210 nan 0.000 0.455 7 T N 5.805 120.359 114.554 -0.000 0.000 2.809 7 T HA 0.379 4.729 4.350 0.000 0.000 0.284 7 T C -0.505 174.203 174.700 0.013 0.000 0.992 7 T CA -0.656 61.451 62.100 0.011 0.000 0.957 7 T CB 1.371 70.249 68.868 0.016 0.000 0.942 7 T HN 0.672 nan 8.240 nan 0.000 0.439 8 Q N 1.413 121.221 119.800 0.014 0.000 2.873 8 Q HA 0.761 5.101 4.340 0.000 0.000 0.297 8 Q C -0.164 175.863 176.000 0.045 0.000 1.064 8 Q CA -1.058 54.772 55.803 0.044 0.000 0.816 8 Q CB 0.923 29.676 28.738 0.025 0.000 1.481 8 Q HN 0.559 nan 8.270 nan 0.000 0.488 9 S N 0.697 116.440 115.700 0.073 0.000 2.563 9 S HA 0.200 4.670 4.470 0.000 0.000 0.269 9 S C -1.980 172.598 174.600 -0.036 0.000 1.364 9 S CA -0.767 57.444 58.200 0.019 0.000 1.010 9 S CB -0.549 62.652 63.200 0.002 0.000 0.877 9 S HN 0.600 nan 8.310 nan 0.000 0.549 10 P HA 0.035 nan 4.420 nan 0.000 0.269 10 P C 0.468 177.563 177.300 -0.341 0.000 1.211 10 P CA -0.309 62.722 63.100 -0.115 0.000 0.781 10 P CB 0.549 32.255 31.700 0.010 0.000 0.877 11 K N 0.558 120.593 120.400 -0.609 0.000 2.218 11 K HA -0.148 4.172 4.320 0.000 0.000 0.205 11 K C -0.115 175.817 176.600 -1.113 0.000 1.046 11 K CA 1.466 57.247 56.287 -0.843 0.000 0.933 11 K CB -0.108 31.815 32.500 -0.962 0.000 0.728 11 K HN 0.464 nan 8.250 nan 0.000 0.454 12 Y N -0.484 119.334 120.300 -0.804 0.000 2.457 12 Y HA 0.460 5.010 4.550 0.000 0.000 0.343 12 Y C -0.452 175.144 175.900 -0.507 0.000 0.994 12 Y CA -0.904 56.740 58.100 -0.760 0.000 1.031 12 Y CB 1.749 39.486 38.460 -1.204 0.000 1.246 12 Y HN -0.216 nan 8.280 nan 0.000 0.449 13 L N 2.577 123.635 121.223 -0.276 0.000 2.376 13 L HA 0.593 4.933 4.340 0.000 0.000 0.258 13 L C -1.489 175.276 176.870 -0.176 0.000 1.013 13 L CA -0.914 53.852 54.840 -0.123 0.000 0.822 13 L CB 2.565 44.584 42.059 -0.067 0.000 1.388 13 L HN 0.498 nan 8.230 nan 0.000 0.413 14 F N 1.121 121.123 119.950 0.087 0.000 2.450 14 F HA 0.591 5.118 4.527 0.000 0.000 0.332 14 F C 0.123 175.958 175.800 0.058 0.000 1.093 14 F CA -0.495 57.566 58.000 0.103 0.000 1.003 14 F CB 1.618 40.678 39.000 0.101 0.000 1.151 14 F HN 0.206 nan 8.300 nan 0.000 0.474 15 R N 3.868 124.513 120.500 0.242 0.000 2.502 15 R HA 0.313 4.653 4.340 0.000 0.000 0.298 15 R C -1.225 175.165 176.300 0.149 0.000 1.018 15 R CA -0.735 55.448 56.100 0.139 0.000 0.899 15 R CB 1.418 31.762 30.300 0.073 0.000 1.181 15 R HN 0.769 nan 8.270 nan 0.000 0.444 16 K N 2.452 122.924 120.400 0.120 0.000 2.185 16 K HA 0.066 4.386 4.320 0.000 0.000 0.271 16 K C -0.282 176.359 176.600 0.068 0.000 1.013 16 K CA -0.417 55.931 56.287 0.102 0.000 0.943 16 K CB 1.043 33.591 32.500 0.081 0.000 0.998 16 K HN 0.563 nan 8.250 nan 0.000 0.468 17 E N 2.186 122.425 120.200 0.065 0.000 2.652 17 E HA -0.101 4.249 4.350 0.000 0.000 0.255 17 E C -0.006 176.610 176.600 0.026 0.000 0.952 17 E CA 1.270 57.697 56.400 0.044 0.000 0.947 17 E CB -0.086 29.640 29.700 0.044 0.000 0.912 17 E HN 0.875 nan 8.360 nan 0.000 0.489 18 G N 3.960 112.767 108.800 0.012 0.000 2.272 18 G HA2 -0.312 3.648 3.960 0.000 0.000 0.280 18 G HA3 -0.312 3.648 3.960 0.000 0.000 0.280 18 G C -0.117 174.782 174.900 -0.002 0.000 1.067 18 G CA 0.755 45.855 45.100 -0.000 0.000 0.902 18 G HN 0.587 nan 8.290 nan 0.000 0.500 19 Q N -0.729 119.069 119.800 -0.003 0.000 2.375 19 Q HA 0.524 4.865 4.340 0.000 0.000 0.271 19 Q C -0.723 175.261 176.000 -0.027 0.000 1.074 19 Q CA -1.022 54.778 55.803 -0.005 0.000 0.808 19 Q CB 0.995 29.742 28.738 0.016 0.000 1.327 19 Q HN 0.218 nan 8.270 nan 0.000 0.441 20 N N 1.428 120.107 118.700 -0.035 0.000 2.434 20 N HA 0.431 5.171 4.740 0.000 0.000 0.272 20 N C -1.423 174.049 175.510 -0.063 0.000 1.040 20 N CA -0.094 52.920 53.050 -0.059 0.000 0.956 20 N CB 1.762 40.214 38.487 -0.058 0.000 1.108 20 N HN 0.263 nan 8.380 nan 0.000 0.481 21 V N 1.104 120.962 119.914 -0.093 0.000 2.789 21 V HA 0.531 4.652 4.120 0.000 0.000 0.311 21 V C -0.119 175.878 176.094 -0.162 0.000 1.073 21 V CA -0.731 61.506 62.300 -0.105 0.000 0.921 21 V CB 2.250 34.015 31.823 -0.097 0.000 1.009 21 V HN 0.571 nan 8.190 nan 0.000 0.426 22 T N 5.324 119.786 114.554 -0.153 0.000 2.807 22 T HA 0.645 4.995 4.350 0.000 0.000 0.279 22 T C -0.519 174.060 174.700 -0.202 0.000 0.993 22 T CA -0.322 61.660 62.100 -0.198 0.000 0.970 22 T CB 0.938 69.717 68.868 -0.148 0.000 0.950 22 T HN 0.396 nan 8.240 nan 0.000 0.441 23 L N 2.856 123.896 121.223 -0.306 0.000 2.280 23 L HA 0.444 4.784 4.340 0.000 0.000 0.287 23 L C 0.704 177.548 176.870 -0.043 0.000 1.023 23 L CA -0.705 53.999 54.840 -0.227 0.000 0.819 23 L CB 1.254 43.034 42.059 -0.465 0.000 1.212 23 L HN 0.573 nan 8.230 nan 0.000 0.420 24 S N 1.313 117.043 115.700 0.050 0.000 2.600 24 S HA 0.323 4.793 4.470 0.000 0.000 0.265 24 S C -0.321 174.425 174.600 0.244 0.000 1.325 24 S CA -0.351 57.915 58.200 0.110 0.000 1.002 24 S CB 1.163 64.397 63.200 0.057 0.000 0.921 24 S HN 0.759 nan 8.310 nan 0.000 0.554 25 c N 2.470 121.185 118.600 0.192 0.000 2.928 25 c HA 0.427 4.997 4.570 0.000 0.000 0.396 25 c C -1.498 172.641 174.090 0.081 0.000 1.052 25 c CA -0.433 55.970 56.329 0.123 0.000 1.251 25 c CB -0.353 42.202 42.510 0.075 0.000 1.684 25 c HN 0.938 nan 8.230 nan 0.000 0.501 26 E N 3.582 123.803 120.200 0.034 0.000 2.317 26 E HA 0.644 4.994 4.350 0.000 0.000 0.270 26 E C -1.396 175.194 176.600 -0.018 0.000 0.885 26 E CA -0.502 55.907 56.400 0.016 0.000 0.760 26 E CB 2.438 32.148 29.700 0.016 0.000 1.227 26 E HN 0.697 nan 8.360 nan 0.000 0.434 27 Q N 0.241 120.016 119.800 -0.043 0.000 2.345 27 Q HA 0.406 4.746 4.340 0.000 0.000 0.275 27 Q C -1.040 174.889 176.000 -0.118 0.000 1.063 27 Q CA -1.053 54.694 55.803 -0.094 0.000 0.819 27 Q CB 0.839 29.494 28.738 -0.139 0.000 1.356 27 Q HN 0.433 nan 8.270 nan 0.000 0.418 28 N N 1.988 120.607 118.700 -0.136 0.000 2.635 28 N HA 0.260 5.000 4.740 0.000 0.000 0.307 28 N C -0.561 174.832 175.510 -0.194 0.000 1.433 28 N CA -0.316 52.658 53.050 -0.128 0.000 0.973 28 N CB 0.277 38.717 38.487 -0.079 0.000 1.304 28 N HN 0.707 nan 8.380 nan 0.000 0.507 29 L N -1.232 119.790 121.223 -0.336 0.000 2.766 29 L HA 0.309 4.649 4.340 0.000 0.000 0.242 29 L C 0.300 176.949 176.870 -0.370 0.000 1.136 29 L CA -0.330 54.202 54.840 -0.513 0.000 0.933 29 L CB -0.164 41.203 42.059 -1.153 0.000 1.241 29 L HN 0.253 nan 8.230 nan 0.000 0.522 30 N N 1.024 119.590 118.700 -0.223 0.000 2.735 30 N HA -0.243 4.497 4.740 0.000 0.000 0.248 30 N C -0.075 175.441 175.510 0.010 0.000 1.083 30 N CA 0.539 53.536 53.050 -0.088 0.000 0.703 30 N CB -1.624 36.830 38.487 -0.054 0.000 1.005 30 N HN 0.522 nan 8.380 nan 0.000 0.550 31 H N -0.789 118.202 119.070 -0.131 0.000 2.582 31 H HA 0.095 4.651 4.556 0.000 0.000 0.345 31 H C 0.539 175.795 175.328 -0.121 0.000 1.104 31 H CA -0.409 55.557 56.048 -0.136 0.000 1.390 31 H CB 0.949 30.610 29.762 -0.168 0.000 1.461 31 H HN 0.307 nan 8.280 nan 0.000 0.551 32 D N 1.654 122.054 120.400 0.001 0.000 2.149 32 D HA 0.032 4.672 4.640 0.000 0.000 0.206 32 D C 0.539 176.758 176.300 -0.134 0.000 0.967 32 D CA 0.527 54.487 54.000 -0.067 0.000 0.848 32 D CB 0.256 41.016 40.800 -0.066 0.000 0.998 32 D HN 0.522 nan 8.370 nan 0.000 0.474 33 A N 0.429 123.168 122.820 -0.136 0.000 2.309 33 A HA 0.649 4.969 4.320 0.000 0.000 0.298 33 A C -0.375 177.001 177.584 -0.348 0.000 1.165 33 A CA -0.239 51.640 52.037 -0.263 0.000 0.821 33 A CB 0.420 19.318 19.000 -0.170 0.000 1.102 33 A HN 0.084 nan 8.150 nan 0.000 0.500 34 M N 1.372 120.623 119.600 -0.582 0.000 2.501 34 M HA 0.554 5.035 4.480 0.000 0.000 0.293 34 M C -1.730 174.303 176.300 -0.445 0.000 1.192 34 M CA -0.253 54.803 55.300 -0.407 0.000 0.886 34 M CB 2.329 34.763 32.600 -0.276 0.000 1.710 34 M HN 0.735 nan 8.290 nan 0.000 0.457 35 Y N -0.846 119.547 120.300 0.156 0.000 2.576 35 Y HA 0.601 5.152 4.550 0.000 0.000 0.346 35 Y C -1.439 174.478 175.900 0.028 0.000 1.018 35 Y CA -1.158 57.058 58.100 0.193 0.000 1.050 35 Y CB 1.386 39.805 38.460 -0.069 0.000 1.280 35 Y HN 0.651 nan 8.280 nan 0.000 0.474 36 W N 1.437 122.848 121.300 0.185 0.000 2.715 36 W HA 0.627 5.287 4.660 0.000 0.000 0.331 36 W C -1.623 174.828 176.519 -0.114 0.000 1.031 36 W CA -0.542 56.830 57.345 0.043 0.000 1.237 36 W CB 1.384 30.796 29.460 -0.079 0.000 1.378 36 W HN 0.392 nan 8.180 nan 0.000 0.454 37 Y N 1.951 122.501 120.300 0.416 0.000 2.549 37 Y HA 0.634 5.184 4.550 0.000 0.000 0.339 37 Y C 0.073 176.079 175.900 0.175 0.000 1.053 37 Y CA -1.385 56.865 58.100 0.250 0.000 1.105 37 Y CB 2.082 40.657 38.460 0.192 0.000 1.258 37 Y HN 0.209 nan 8.280 nan 0.000 0.478 38 R N 1.658 122.283 120.500 0.208 0.000 2.561 38 R HA 0.316 4.656 4.340 0.000 0.000 0.297 38 R C -1.383 174.928 176.300 0.018 0.000 0.969 38 R CA -0.817 55.233 56.100 -0.084 0.000 0.879 38 R CB 1.508 31.695 30.300 -0.188 0.000 1.178 38 R HN 0.812 nan 8.270 nan 0.000 0.445 39 Q N 3.457 123.262 119.800 0.010 0.000 2.377 39 Q HA 0.154 4.494 4.340 0.000 0.000 0.249 39 Q C -1.248 174.754 176.000 0.002 0.000 1.005 39 Q CA -0.534 55.299 55.803 0.049 0.000 0.912 39 Q CB 0.946 29.750 28.738 0.111 0.000 1.223 39 Q HN 0.450 nan 8.270 nan 0.000 0.459 40 D N 6.529 126.932 120.400 0.006 0.000 2.274 40 D HA 0.140 4.780 4.640 0.000 0.000 0.239 40 D C -1.780 174.519 176.300 -0.001 0.000 1.104 40 D CA -1.953 52.051 54.000 0.008 0.000 0.840 40 D CB 1.685 42.498 40.800 0.023 0.000 1.100 40 D HN 0.396 nan 8.370 nan 0.000 0.477 41 P HA -0.216 nan 4.420 nan 0.000 0.219 41 P C 1.381 178.676 177.300 -0.009 0.000 1.151 41 P CA 1.317 64.411 63.100 -0.010 0.000 0.850 41 P CB 0.398 32.099 31.700 0.001 0.000 0.784 42 G N -0.401 108.400 108.800 0.001 0.000 2.505 42 G HA2 -0.215 3.745 3.960 0.000 0.000 0.214 42 G HA3 -0.215 3.745 3.960 0.000 0.000 0.214 42 G C 0.890 175.788 174.900 -0.003 0.000 1.237 42 G CA 0.706 45.808 45.100 0.003 0.000 0.802 42 G HN 0.290 nan 8.290 nan 0.000 0.549 43 Q N 0.328 120.128 119.800 0.001 0.000 2.175 43 Q HA 0.461 4.801 4.340 0.000 0.000 0.225 43 Q C 1.027 177.019 176.000 -0.014 0.000 0.837 43 Q CA 0.238 56.039 55.803 -0.003 0.000 1.032 43 Q CB 0.586 29.329 28.738 0.009 0.000 1.137 43 Q HN 0.647 nan 8.270 nan 0.000 0.483 44 G N 0.869 109.654 108.800 -0.024 0.000 2.566 44 G HA2 -0.327 3.633 3.960 0.000 0.000 0.280 44 G HA3 -0.327 3.633 3.960 0.000 0.000 0.280 44 G C -0.445 174.441 174.900 -0.023 0.000 1.225 44 G CA -0.501 44.572 45.100 -0.044 0.000 0.966 44 G HN 0.295 nan 8.290 nan 0.000 0.560 45 L N 1.087 122.278 121.223 -0.054 0.000 2.455 45 L HA 0.384 4.724 4.340 0.000 0.000 0.272 45 L C 1.129 178.048 176.870 0.081 0.000 1.174 45 L CA 0.304 55.129 54.840 -0.025 0.000 0.869 45 L CB 0.288 42.205 42.059 -0.237 0.000 1.130 45 L HN 0.483 nan 8.230 nan 0.000 0.474 46 R N 3.301 123.934 120.500 0.222 0.000 2.532 46 R HA 0.348 4.688 4.340 0.000 0.000 0.297 46 R C -1.099 175.413 176.300 0.354 0.000 0.984 46 R CA -1.187 55.064 56.100 0.252 0.000 0.884 46 R CB 2.318 32.697 30.300 0.131 0.000 1.182 46 R HN 0.338 nan 8.270 nan 0.000 0.442 47 L N 4.487 125.894 121.223 0.305 0.000 2.534 47 L HA 0.092 4.432 4.340 0.000 0.000 0.271 47 L C 0.733 177.611 176.870 0.013 0.000 1.178 47 L CA 0.816 55.665 54.840 0.015 0.000 0.907 47 L CB 0.309 42.362 42.059 -0.010 0.000 1.164 47 L HN 0.716 nan 8.230 nan 0.000 0.482 48 I N 4.379 124.943 120.570 -0.010 0.000 2.499 48 I HA 0.036 4.206 4.170 0.000 0.000 0.243 48 I C -0.262 175.810 176.117 -0.074 0.000 1.085 48 I CA 0.327 61.599 61.300 -0.047 0.000 1.422 48 I CB 0.031 37.959 38.000 -0.119 0.000 1.165 48 I HN 0.447 nan 8.210 nan 0.000 0.440 49 Y N -1.149 119.244 120.300 0.155 0.000 2.588 49 Y HA 0.479 5.029 4.550 0.000 0.000 0.343 49 Y C -1.068 175.119 175.900 0.478 0.000 1.065 49 Y CA -1.159 57.123 58.100 0.304 0.000 1.038 49 Y CB 2.042 40.665 38.460 0.273 0.000 1.297 49 Y HN 0.002 nan 8.280 nan 0.000 0.467 50 Y N 0.602 121.215 120.300 0.522 0.000 2.513 50 Y HA 0.674 5.224 4.550 0.000 0.000 0.340 50 Y C -1.625 174.298 175.900 0.038 0.000 1.055 50 Y CA -1.211 57.011 58.100 0.203 0.000 1.020 50 Y CB 2.100 40.648 38.460 0.145 0.000 1.301 50 Y HN 0.427 nan 8.280 nan 0.000 0.453 51 S N 4.687 119.997 115.700 -0.650 0.000 2.707 51 S HA 0.325 4.795 4.470 0.000 0.000 0.303 51 S C -0.201 173.982 174.600 -0.696 0.000 1.132 51 S CA -0.529 57.215 58.200 -0.761 0.000 1.046 51 S CB 1.334 63.962 63.200 -0.955 0.000 1.004 51 S HN 0.911 nan 8.310 nan 0.000 0.483 52 Q N 3.207 122.626 119.800 -0.636 0.000 2.096 52 Q HA 0.166 4.507 4.340 0.000 0.000 0.197 52 Q C 0.901 176.767 176.000 -0.223 0.000 0.964 52 Q CA 0.828 56.431 55.803 -0.333 0.000 0.838 52 Q CB -0.011 28.582 28.738 -0.242 0.000 0.906 52 Q HN 0.799 nan 8.270 nan 0.000 0.444 53 I N -4.392 116.044 120.570 -0.223 0.000 3.149 53 I HA 0.268 4.438 4.170 0.000 0.000 0.310 53 I C -0.495 175.538 176.117 -0.140 0.000 1.343 53 I CA -1.555 59.652 61.300 -0.155 0.000 0.955 53 I CB 0.683 38.620 38.000 -0.105 0.000 1.309 53 I HN -0.272 nan 8.210 nan 0.000 0.478 54 V N 3.223 123.078 119.914 -0.098 0.000 2.726 54 V HA -0.065 4.055 4.120 0.000 0.000 0.304 54 V C 1.408 177.482 176.094 -0.035 0.000 1.115 54 V CA 1.705 63.968 62.300 -0.061 0.000 1.264 54 V CB -1.107 30.691 31.823 -0.041 0.000 0.867 54 V HN 1.043 nan 8.190 nan 0.000 0.498 55 N N 0.487 119.198 118.700 0.019 0.000 2.909 55 N HA -0.200 4.540 4.740 0.000 0.000 0.242 55 N C -0.124 175.419 175.510 0.055 0.000 0.975 55 N CA 1.285 54.380 53.050 0.076 0.000 0.921 55 N CB -0.414 38.089 38.487 0.026 0.000 1.112 55 N HN 1.018 nan 8.380 nan 0.000 0.581 56 D N -0.082 120.317 120.400 -0.001 0.000 2.362 56 D HA 0.552 5.193 4.640 0.000 0.000 0.247 56 D C -1.008 175.266 176.300 -0.043 0.000 1.050 56 D CA -0.700 53.207 54.000 -0.154 0.000 0.839 56 D CB 0.760 41.440 40.800 -0.199 0.000 1.283 56 D HN 0.115 nan 8.370 nan 0.000 0.477 57 F N 0.544 120.429 119.950 -0.108 0.000 2.605 57 F HA 0.429 4.956 4.527 0.000 0.000 0.320 57 F C -1.219 174.629 175.800 0.079 0.000 1.159 57 F CA -1.058 56.918 58.000 -0.039 0.000 0.999 57 F CB 1.206 40.261 39.000 0.092 0.000 1.258 57 F HN 0.083 nan 8.300 nan 0.000 0.464 58 Q N 3.346 123.240 119.800 0.157 0.000 2.290 58 Q HA 0.373 4.713 4.340 0.000 0.000 0.259 58 Q C -0.536 175.648 176.000 0.307 0.000 0.941 58 Q CA -0.708 55.199 55.803 0.174 0.000 0.912 58 Q CB 2.534 31.340 28.738 0.114 0.000 1.244 58 Q HN 0.768 nan 8.270 nan 0.000 0.441 59 K N 0.722 121.218 120.400 0.160 0.000 2.276 59 K HA 0.352 4.672 4.320 0.000 0.000 0.259 59 K C 0.565 177.104 176.600 -0.100 0.000 1.001 59 K CA 0.037 56.209 56.287 -0.192 0.000 0.927 59 K CB 0.460 32.884 32.500 -0.126 0.000 0.969 59 K HN 0.726 nan 8.250 nan 0.000 0.490 60 G N 0.237 108.907 108.800 -0.215 0.000 2.795 60 G HA2 0.053 4.013 3.960 0.000 0.000 0.267 60 G HA3 0.053 4.013 3.960 0.000 0.000 0.267 60 G C -0.124 174.751 174.900 -0.042 0.000 1.362 60 G CA -0.433 44.634 45.100 -0.055 0.000 1.048 60 G HN 0.519 nan 8.290 nan 0.000 0.547 61 D N -0.544 119.861 120.400 0.007 0.000 2.224 61 D HA -0.077 4.563 4.640 0.000 0.000 0.205 61 D C 2.113 178.433 176.300 0.033 0.000 0.965 61 D CA 0.850 54.863 54.000 0.023 0.000 0.852 61 D CB 0.079 40.902 40.800 0.039 0.000 0.947 61 D HN 0.422 nan 8.370 nan 0.000 0.494 62 I N -2.766 117.831 120.570 0.045 0.000 3.914 62 I HA 0.409 4.580 4.170 0.000 0.000 0.333 62 I C 1.476 177.692 176.117 0.164 0.000 1.449 62 I CA -0.287 61.075 61.300 0.104 0.000 1.135 62 I CB 0.222 38.302 38.000 0.133 0.000 1.073 62 I HN -0.258 nan 8.210 nan 0.000 0.401 63 A N 0.789 123.631 122.820 0.036 0.000 2.272 63 A HA -0.071 4.249 4.320 0.000 0.000 0.213 63 A C 1.069 178.774 177.584 0.201 0.000 1.183 63 A CA 0.619 52.661 52.037 0.009 0.000 0.719 63 A CB -0.547 18.178 19.000 -0.458 0.000 0.771 63 A HN 0.523 nan 8.150 nan 0.000 0.484 64 E N -0.178 120.117 120.200 0.158 0.000 2.238 64 E HA 0.288 4.638 4.350 0.000 0.000 0.264 64 E C 1.080 177.670 176.600 -0.016 0.000 1.136 64 E CA 0.914 57.364 56.400 0.083 0.000 0.929 64 E CB -0.004 29.728 29.700 0.054 0.000 1.010 64 E HN 0.637 nan 8.360 nan 0.000 0.440 65 G N 3.749 112.516 108.800 -0.056 0.000 2.201 65 G HA2 -0.249 3.711 3.960 0.000 0.000 0.212 65 G HA3 -0.249 3.711 3.960 0.000 0.000 0.212 65 G C -0.328 174.357 174.900 -0.359 0.000 0.994 65 G CA -0.247 44.700 45.100 -0.255 0.000 0.644 65 G HN 0.475 nan 8.290 nan 0.000 0.508 66 Y N 0.970 121.320 120.300 0.083 0.000 2.587 66 Y HA 0.728 5.278 4.550 0.000 0.000 0.337 66 Y C 0.602 176.564 175.900 0.103 0.000 1.065 66 Y CA -0.332 57.803 58.100 0.057 0.000 1.126 66 Y CB 2.308 40.831 38.460 0.105 0.000 1.279 66 Y HN 0.530 nan 8.280 nan 0.000 0.489 67 S N 0.455 116.171 115.700 0.027 0.000 2.564 67 S HA 0.893 5.363 4.470 0.000 0.000 0.274 67 S C -1.320 172.943 174.600 -0.562 0.000 1.124 67 S CA -0.700 57.346 58.200 -0.257 0.000 0.869 67 S CB 1.364 64.463 63.200 -0.170 0.000 1.105 67 S HN 0.967 nan 8.310 nan 0.000 0.472 68 V N -0.944 118.435 119.914 -0.892 0.000 3.130 68 V HA 1.017 5.137 4.120 0.000 0.000 0.310 68 V C -0.370 175.191 176.094 -0.888 0.000 1.158 68 V CA -0.378 61.405 62.300 -0.861 0.000 1.029 68 V CB 1.190 32.438 31.823 -0.958 0.000 1.057 68 V HN 1.582 nan 8.190 nan 0.000 0.436 69 S N 1.225 116.627 115.700 -0.497 0.000 2.595 69 S HA 0.870 5.340 4.470 0.000 0.000 0.281 69 S C -0.583 174.006 174.600 -0.018 0.000 1.117 69 S CA -0.788 57.206 58.200 -0.343 0.000 0.873 69 S CB 2.513 65.598 63.200 -0.192 0.000 1.108 69 S HN 1.199 nan 8.310 nan 0.000 0.477 70 R N 0.579 121.106 120.500 0.044 0.000 2.648 70 R HA 0.335 4.676 4.340 0.000 0.000 0.341 70 R C 0.694 177.022 176.300 0.047 0.000 1.154 70 R CA -0.174 55.976 56.100 0.084 0.000 1.228 70 R CB -0.383 29.945 30.300 0.047 0.000 1.311 70 R HN 0.752 nan 8.270 nan 0.000 0.659 71 E N 0.695 120.916 120.200 0.035 0.000 2.114 71 E HA -0.178 4.172 4.350 0.000 0.000 0.199 71 E C -0.219 176.387 176.600 0.010 0.000 1.008 71 E CA 1.457 57.870 56.400 0.021 0.000 0.810 71 E CB 0.156 29.862 29.700 0.011 0.000 0.739 71 E HN 0.373 nan 8.360 nan 0.000 0.456 72 K N -0.193 120.213 120.400 0.009 0.000 2.395 72 K HA 0.262 4.582 4.320 0.000 0.000 0.247 72 K C 0.774 177.365 176.600 -0.014 0.000 0.973 72 K CA -0.550 55.735 56.287 -0.004 0.000 0.828 72 K CB 2.048 34.547 32.500 -0.002 0.000 1.272 72 K HN -0.226 nan 8.250 nan 0.000 0.439 73 K N 1.160 121.544 120.400 -0.028 0.000 2.097 73 K HA -0.173 4.147 4.320 0.000 0.000 0.206 73 K C 0.769 177.344 176.600 -0.041 0.000 1.049 73 K CA 1.825 58.085 56.287 -0.046 0.000 0.933 73 K CB 0.286 32.760 32.500 -0.045 0.000 0.717 73 K HN 0.430 nan 8.250 nan 0.000 0.442 74 E N 0.149 120.333 120.200 -0.027 0.000 2.208 74 E HA -0.014 4.337 4.350 0.000 0.000 0.193 74 E C 0.445 177.049 176.600 0.007 0.000 0.988 74 E CA 0.309 56.694 56.400 -0.024 0.000 0.828 74 E CB 0.270 29.956 29.700 -0.024 0.000 0.763 74 E HN -0.004 nan 8.360 nan 0.000 0.478 75 S N -0.513 115.208 115.700 0.035 0.000 2.482 75 S HA 0.544 5.014 4.470 0.000 0.000 0.303 75 S C -1.580 173.136 174.600 0.194 0.000 1.091 75 S CA -0.720 57.533 58.200 0.089 0.000 1.057 75 S CB 0.483 63.720 63.200 0.061 0.000 1.031 75 S HN 0.106 nan 8.310 nan 0.000 0.485 76 F N 7.046 127.014 119.950 0.030 0.000 2.769 76 F HA 0.459 4.987 4.527 0.000 0.000 0.358 76 F C -2.627 173.298 175.800 0.208 0.000 1.285 76 F CA -2.348 55.692 58.000 0.067 0.000 1.199 76 F CB 1.407 40.438 39.000 0.053 0.000 1.558 76 F HN 0.321 nan 8.300 nan 0.000 0.583 77 P HA 0.160 nan 4.420 nan 0.000 0.276 77 P C -0.821 176.245 177.300 -0.389 0.000 1.235 77 P CA -0.194 62.853 63.100 -0.089 0.000 0.772 77 P CB 2.090 33.737 31.700 -0.089 0.000 0.871 78 L N 4.196 125.064 121.223 -0.591 0.000 2.282 78 L HA 0.449 4.789 4.340 0.000 0.000 0.288 78 L C -0.317 176.180 176.870 -0.623 0.000 1.033 78 L CA 0.242 54.513 54.840 -0.948 0.000 0.807 78 L CB 1.223 42.088 42.059 -1.991 0.000 1.209 78 L HN 0.245 nan 8.230 nan 0.000 0.423 79 T N 4.772 119.068 114.554 -0.430 0.000 2.771 79 T HA 0.467 4.818 4.350 0.000 0.000 0.281 79 T C -0.532 174.062 174.700 -0.178 0.000 0.982 79 T CA -0.338 61.593 62.100 -0.282 0.000 0.978 79 T CB 1.227 69.966 68.868 -0.215 0.000 0.930 79 T HN 0.352 nan 8.240 nan 0.000 0.447 80 V N 5.180 124.981 119.914 -0.189 0.000 2.304 80 V HA 0.293 4.413 4.120 0.000 0.000 0.269 80 V C 1.114 177.108 176.094 -0.168 0.000 1.036 80 V CA -0.900 61.307 62.300 -0.155 0.000 0.840 80 V CB 0.395 32.106 31.823 -0.186 0.000 1.036 80 V HN 1.084 nan 8.190 nan 0.000 0.466 81 T N 1.516 115.962 114.554 -0.179 0.000 2.860 81 T HA 0.111 4.461 4.350 0.000 0.000 0.299 81 T C 1.507 176.134 174.700 -0.122 0.000 1.045 81 T CA 0.112 62.133 62.100 -0.132 0.000 1.071 81 T CB 1.175 69.975 68.868 -0.113 0.000 0.985 81 T HN 0.717 nan 8.240 nan 0.000 0.537 82 S N 1.272 116.924 115.700 -0.080 0.000 2.440 82 S HA -0.117 4.353 4.470 0.000 0.000 0.238 82 S C 2.315 176.877 174.600 -0.063 0.000 1.010 82 S CA 0.615 58.781 58.200 -0.058 0.000 0.972 82 S CB -1.064 62.114 63.200 -0.036 0.000 0.774 82 S HN 1.040 nan 8.310 nan 0.000 0.501 83 A N 0.892 123.666 122.820 -0.078 0.000 2.019 83 A HA 0.004 4.324 4.320 0.000 0.000 0.219 83 A C 1.454 178.976 177.584 -0.103 0.000 1.164 83 A CA 1.011 53.003 52.037 -0.074 0.000 0.644 83 A CB -0.629 18.330 19.000 -0.070 0.000 0.805 83 A HN 0.516 nan 8.150 nan 0.000 0.449 84 Q N 0.869 120.570 119.800 -0.165 0.000 2.244 84 Q HA 0.120 4.460 4.340 0.000 0.000 0.278 84 Q C -0.057 175.886 176.000 -0.095 0.000 1.093 84 Q CA 0.929 56.604 55.803 -0.214 0.000 0.916 84 Q CB 0.263 28.793 28.738 -0.347 0.000 1.159 84 Q HN 0.428 nan 8.270 nan 0.000 0.384 85 K N 2.967 123.332 120.400 -0.057 0.000 2.493 85 K HA 0.160 4.480 4.320 0.000 0.000 0.207 85 K C -0.357 176.258 176.600 0.025 0.000 1.033 85 K CA -0.189 56.093 56.287 -0.008 0.000 1.161 85 K CB 0.171 32.671 32.500 0.000 0.000 0.873 85 K HN 0.492 nan 8.250 nan 0.000 0.491 86 N N 1.814 120.539 118.700 0.041 0.000 2.514 86 N HA 0.046 4.786 4.740 0.000 0.000 0.277 86 N C -1.261 174.308 175.510 0.099 0.000 1.126 86 N CA -1.633 51.472 53.050 0.092 0.000 0.978 86 N CB 0.924 39.509 38.487 0.164 0.000 1.106 86 N HN -0.107 nan 8.380 nan 0.000 0.461 87 P HA -0.034 nan 4.420 nan 0.000 0.215 87 P C -0.584 176.785 177.300 0.116 0.000 1.157 87 P CA 1.173 64.331 63.100 0.096 0.000 0.863 87 P CB 0.372 32.123 31.700 0.085 0.000 0.787 88 T N -1.385 113.244 114.554 0.125 0.000 3.401 88 T HA 0.552 4.902 4.350 0.000 0.000 0.405 88 T C -1.577 173.197 174.700 0.123 0.000 1.688 88 T CA -0.087 62.097 62.100 0.140 0.000 1.143 88 T CB 1.202 70.144 68.868 0.123 0.000 1.526 88 T HN 0.303 nan 8.240 nan 0.000 0.472 89 A N 2.005 124.909 122.820 0.140 0.000 2.599 89 A HA 0.861 5.181 4.320 0.000 0.000 0.290 89 A C -2.157 175.417 177.584 -0.018 0.000 1.101 89 A CA -0.798 51.238 52.037 -0.003 0.000 0.674 89 A CB 1.203 20.081 19.000 -0.202 0.000 1.277 89 A HN 0.818 nan 8.150 nan 0.000 0.419 90 F N 1.152 120.949 119.950 -0.255 0.000 2.405 90 F HA 0.692 5.219 4.527 0.000 0.000 0.355 90 F C -1.252 174.382 175.800 -0.277 0.000 1.121 90 F CA -0.139 57.764 58.000 -0.162 0.000 1.112 90 F CB 0.702 39.637 39.000 -0.109 0.000 1.126 90 F HN 0.473 nan 8.300 nan 0.000 0.481 91 Y N 6.856 126.927 120.300 -0.381 0.000 2.335 91 Y HA 0.523 5.074 4.550 0.000 0.000 0.338 91 Y C -0.563 175.232 175.900 -0.174 0.000 0.977 91 Y CA -0.804 57.247 58.100 -0.082 0.000 1.114 91 Y CB 1.510 39.982 38.460 0.020 0.000 1.182 91 Y HN 0.474 nan 8.280 nan 0.000 0.463 92 L N 3.830 125.166 121.223 0.188 0.000 2.346 92 L HA 0.614 4.954 4.340 0.000 0.000 0.276 92 L C -1.072 175.792 176.870 -0.010 0.000 1.006 92 L CA -0.716 54.167 54.840 0.072 0.000 0.817 92 L CB 1.254 43.447 42.059 0.224 0.000 1.272 92 L HN 0.808 nan 8.230 nan 0.000 0.421 93 c N 4.451 122.808 118.600 -0.406 0.000 2.391 93 c HA 0.953 5.523 4.570 0.000 0.000 0.339 93 c C 0.200 174.186 174.090 -0.173 0.000 1.205 93 c CA -0.140 55.736 56.329 -0.754 0.000 1.937 93 c CB 0.869 42.636 42.510 -1.239 0.000 2.341 93 c HN 0.938 nan 8.230 nan 0.000 0.516 94 A N 3.162 125.945 122.820 -0.061 0.000 2.587 94 A HA 0.922 5.242 4.320 0.000 0.000 0.293 94 A C -0.663 177.039 177.584 0.197 0.000 1.087 94 A CA -0.107 51.922 52.037 -0.013 0.000 0.692 94 A CB 1.572 20.418 19.000 -0.257 0.000 1.291 94 A HN 1.651 nan 8.150 nan 0.000 0.407 95 S N 0.327 116.134 115.700 0.178 0.000 2.569 95 S HA 0.925 5.395 4.470 0.000 0.000 0.280 95 S C -0.586 174.170 174.600 0.260 0.000 1.111 95 S CA -0.709 57.639 58.200 0.246 0.000 0.887 95 S CB 2.107 65.427 63.200 0.201 0.000 1.095 95 S HN 1.300 nan 8.310 nan 0.000 0.476 96 R N -0.152 120.405 120.500 0.094 0.000 2.747 96 R HA 0.333 4.673 4.340 0.000 0.000 0.272 96 R C -0.763 175.339 176.300 -0.330 0.000 1.032 96 R CA -0.507 55.478 56.100 -0.191 0.000 0.896 96 R CB 0.724 31.104 30.300 0.134 0.000 1.253 96 R HN 0.695 nan 8.270 nan 0.000 0.461 97 D N 0.848 121.044 120.400 -0.340 0.000 2.085 97 D HA -0.023 4.617 4.640 0.000 0.000 0.199 97 D C 0.349 176.604 176.300 -0.075 0.000 0.981 97 D CA 1.455 55.332 54.000 -0.205 0.000 0.834 97 D CB 0.235 40.941 40.800 -0.156 0.000 0.992 97 D HN 0.510 nan 8.370 nan 0.000 0.457 98 R N -2.609 117.878 120.500 -0.021 0.000 3.324 98 R HA 0.229 4.569 4.340 0.000 0.000 0.270 98 R C 0.667 176.996 176.300 0.049 0.000 0.893 98 R CA -0.175 55.947 56.100 0.035 0.000 0.794 98 R CB -0.358 29.951 30.300 0.015 0.000 1.510 98 R HN 0.203 nan 8.270 nan 0.000 0.493 99 G N 0.148 108.986 108.800 0.063 0.000 2.634 99 G HA2 -0.419 3.541 3.960 0.000 0.000 0.318 99 G HA3 -0.419 3.541 3.960 0.000 0.000 0.318 99 G C 0.431 175.357 174.900 0.043 0.000 1.207 99 G CA 1.647 46.776 45.100 0.048 0.000 0.987 99 G HN 1.681 nan 8.290 nan 0.000 0.547 100 T N -1.856 112.714 114.554 0.026 0.000 3.448 100 T HA 0.608 4.958 4.350 0.000 0.000 0.271 100 T C 0.146 174.855 174.700 0.014 0.000 1.002 100 T CA 0.330 62.440 62.100 0.016 0.000 0.995 100 T CB 1.371 70.243 68.868 0.006 0.000 1.153 100 T HN 0.533 nan 8.240 nan 0.000 0.510 101 E N 2.084 122.296 120.200 0.021 0.000 2.620 101 E HA 0.260 4.610 4.350 0.000 0.000 0.255 101 E C 0.115 176.732 176.600 0.028 0.000 1.346 101 E CA -0.638 55.772 56.400 0.017 0.000 1.013 101 E CB 0.690 30.388 29.700 -0.003 0.000 1.131 101 E HN 0.483 nan 8.360 nan 0.000 0.608 102 K N 1.218 121.652 120.400 0.056 0.000 2.322 102 K HA 0.138 4.458 4.320 0.000 0.000 0.283 102 K C -0.710 175.981 176.600 0.152 0.000 1.042 102 K CA -0.315 56.024 56.287 0.086 0.000 0.958 102 K CB 0.195 32.767 32.500 0.119 0.000 0.984 102 K HN 0.136 nan 8.250 nan 0.000 0.473 103 L N 4.824 126.068 121.223 0.035 0.000 2.307 103 L HA 0.396 4.736 4.340 0.000 0.000 0.282 103 L C -0.581 176.222 176.870 -0.111 0.000 1.051 103 L CA -0.365 54.433 54.840 -0.070 0.000 0.804 103 L CB 0.556 42.346 42.059 -0.448 0.000 1.197 103 L HN 0.438 nan 8.230 nan 0.000 0.431 104 F N 2.301 122.057 119.950 -0.323 0.000 2.436 104 F HA 0.566 5.093 4.527 0.000 0.000 0.340 104 F C -0.222 175.356 175.800 -0.370 0.000 1.113 104 F CA -0.760 57.133 58.000 -0.179 0.000 1.022 104 F CB 1.019 40.040 39.000 0.035 0.000 1.128 104 F HN 0.122 nan 8.300 nan 0.000 0.466 105 F N 0.994 121.017 119.950 0.120 0.000 2.450 105 F HA 0.660 5.187 4.527 0.000 0.000 0.332 105 F C 0.894 176.719 175.800 0.041 0.000 1.093 105 F CA -0.975 57.062 58.000 0.062 0.000 1.003 105 F CB 1.138 40.140 39.000 0.003 0.000 1.151 105 F HN 0.558 nan 8.300 nan 0.000 0.474 106 G N 0.160 109.063 108.800 0.172 0.000 2.616 106 G HA2 0.295 4.256 3.960 0.000 0.000 0.268 106 G HA3 0.295 4.256 3.960 0.000 0.000 0.268 106 G C 0.577 175.531 174.900 0.089 0.000 1.213 106 G CA -0.379 44.763 45.100 0.069 0.000 0.926 106 G HN 0.712 nan 8.290 nan 0.000 0.523 107 S N -0.813 114.914 115.700 0.044 0.000 2.507 107 S HA 0.306 4.776 4.470 0.000 0.000 0.235 107 S C 1.349 175.982 174.600 0.055 0.000 0.988 107 S CA 0.549 58.778 58.200 0.049 0.000 0.944 107 S CB -0.673 62.538 63.200 0.019 0.000 0.762 107 S HN 2.221 nan 8.310 nan 0.000 0.526 108 G N -0.154 108.618 108.800 -0.048 0.000 2.705 108 G HA2 0.049 4.009 3.960 0.000 0.000 0.686 108 G HA3 0.049 4.009 3.960 0.000 0.000 0.686 108 G C -0.669 173.976 174.900 -0.425 0.000 1.285 108 G CA -0.535 44.364 45.100 -0.334 0.000 0.800 108 G HN 0.426 nan 8.290 nan 0.000 0.611 109 T N 1.285 115.417 114.554 -0.703 0.000 2.952 109 T HA 0.566 4.916 4.350 0.000 0.000 0.305 109 T C -0.235 174.271 174.700 -0.324 0.000 1.064 109 T CA -0.461 61.398 62.100 -0.401 0.000 1.008 109 T CB 1.920 70.687 68.868 -0.169 0.000 1.078 109 T HN 0.806 nan 8.240 nan 0.000 0.459 110 Q N 2.683 122.354 119.800 -0.216 0.000 2.290 110 Q HA 0.602 4.942 4.340 0.000 0.000 0.259 110 Q C -1.392 174.604 176.000 -0.008 0.000 0.941 110 Q CA -0.884 54.921 55.803 0.002 0.000 0.912 110 Q CB 0.891 29.661 28.738 0.053 0.000 1.244 110 Q HN 0.464 nan 8.270 nan 0.000 0.441 111 L N 3.683 124.988 121.223 0.136 0.000 2.277 111 L HA 0.415 4.755 4.340 0.000 0.000 0.284 111 L C -1.172 175.762 176.870 0.106 0.000 1.028 111 L CA 0.183 55.079 54.840 0.094 0.000 0.835 111 L CB 1.446 43.591 42.059 0.142 0.000 1.215 111 L HN 0.520 nan 8.230 nan 0.000 0.425 112 S N 3.889 119.604 115.700 0.025 0.000 2.475 112 S HA 0.557 5.028 4.470 0.000 0.000 0.281 112 S C -0.301 174.357 174.600 0.095 0.000 1.198 112 S CA -0.591 57.644 58.200 0.057 0.000 1.063 112 S CB 1.292 64.500 63.200 0.013 0.000 0.972 112 S HN 0.386 nan 8.310 nan 0.000 0.486 113 V N 5.447 125.438 119.914 0.129 0.000 2.407 113 V HA 0.653 4.773 4.120 0.000 0.000 0.278 113 V C -0.473 175.723 176.094 0.170 0.000 1.037 113 V CA -0.665 61.721 62.300 0.144 0.000 0.900 113 V CB 0.328 32.221 31.823 0.117 0.000 0.983 113 V HN 0.736 nan 8.190 nan 0.000 0.459 114 L N 2.416 123.759 121.223 0.199 0.000 2.612 114 L HA 0.700 5.040 4.340 0.000 0.000 0.256 114 L C -0.113 176.861 176.870 0.172 0.000 0.949 114 L CA -0.426 54.535 54.840 0.201 0.000 0.867 114 L CB 1.723 43.945 42.059 0.271 0.000 1.417 114 L HN 0.257 nan 8.230 nan 0.000 0.414 115 E N 0.187 120.466 120.200 0.132 0.000 2.127 115 E HA 0.066 4.416 4.350 0.000 0.000 0.191 115 E C -0.357 176.295 176.600 0.086 0.000 0.964 115 E CA 1.043 57.500 56.400 0.096 0.000 0.832 115 E CB 0.009 29.750 29.700 0.068 0.000 0.790 115 E HN 0.865 nan 8.360 nan 0.000 0.465 116 D N 0.929 121.387 120.400 0.096 0.000 2.256 116 D HA 0.025 4.665 4.640 0.000 0.000 0.250 116 D C 0.303 176.668 176.300 0.108 0.000 1.093 116 D CA -0.186 53.859 54.000 0.076 0.000 0.882 116 D CB 1.258 42.096 40.800 0.063 0.000 1.185 116 D HN -0.097 nan 8.370 nan 0.000 0.437 117 L N 1.885 123.160 121.223 0.087 0.000 3.066 117 L HA 0.144 4.484 4.340 0.000 0.000 0.265 117 L C 1.209 178.183 176.870 0.173 0.000 1.232 117 L CA -0.203 54.716 54.840 0.132 0.000 1.031 117 L CB -0.657 41.512 42.059 0.182 0.000 1.379 117 L HN 0.411 nan 8.230 nan 0.000 0.563 118 N N 0.604 119.338 118.700 0.057 0.000 2.300 118 N HA -0.078 4.662 4.740 0.000 0.000 0.179 118 N C 1.193 176.674 175.510 -0.047 0.000 1.016 118 N CA 0.788 53.833 53.050 -0.008 0.000 0.876 118 N CB 0.420 38.890 38.487 -0.028 0.000 0.979 118 N HN 0.195 nan 8.380 nan 0.000 0.432 119 K N 1.080 121.496 120.400 0.027 0.000 2.444 119 K HA 0.171 4.491 4.320 0.000 0.000 0.193 119 K C 0.020 176.728 176.600 0.179 0.000 1.024 119 K CA -0.108 56.217 56.287 0.064 0.000 1.077 119 K CB 0.018 32.458 32.500 -0.100 0.000 0.833 119 K HN -0.025 nan 8.250 nan 0.000 0.517 120 V N 2.312 122.227 119.914 0.002 0.000 2.488 120 V HA 0.223 4.343 4.120 0.000 0.000 0.277 120 V C -0.376 175.530 176.094 -0.314 0.000 1.046 120 V CA -0.131 62.225 62.300 0.094 0.000 0.986 120 V CB -0.038 31.785 31.823 0.000 0.000 0.989 120 V HN -0.011 nan 8.190 nan 0.000 0.475 121 F N 6.203 126.291 119.950 0.229 0.000 2.574 121 F HA 0.524 5.051 4.527 0.000 0.000 0.313 121 F C -2.231 173.360 175.800 -0.349 0.000 1.130 121 F CA -2.162 55.846 58.000 0.013 0.000 0.936 121 F CB 2.550 41.590 39.000 0.067 0.000 1.219 121 F HN 0.314 nan 8.300 nan 0.000 0.445 122 P HA 0.243 nan 4.420 nan 0.000 0.274 122 P C -2.847 174.221 177.300 -0.387 0.000 1.256 122 P CA -1.399 61.144 63.100 -0.929 0.000 0.795 122 P CB 0.834 32.283 31.700 -0.418 0.000 1.038 123 P HA 0.368 nan 4.420 nan 0.000 0.285 123 P C -0.705 176.574 177.300 -0.035 0.000 1.280 123 P CA -0.477 62.602 63.100 -0.035 0.000 0.862 123 P CB 1.550 33.174 31.700 -0.127 0.000 1.153 124 E N -0.128 120.093 120.200 0.035 0.000 2.191 124 E HA 0.474 4.824 4.350 0.000 0.000 0.274 124 E C -0.871 175.736 176.600 0.012 0.000 0.948 124 E CA -1.003 55.404 56.400 0.011 0.000 0.802 124 E CB 1.815 31.529 29.700 0.024 0.000 1.137 124 E HN 0.166 nan 8.360 nan 0.000 0.397 125 V N 1.441 121.340 119.914 -0.025 0.000 2.656 125 V HA 0.760 4.880 4.120 0.000 0.000 0.307 125 V C -0.576 175.468 176.094 -0.083 0.000 1.051 125 V CA -0.691 61.577 62.300 -0.054 0.000 0.893 125 V CB 1.645 33.410 31.823 -0.097 0.000 0.999 125 V HN 0.782 nan 8.190 nan 0.000 0.426 126 A N 3.582 126.327 122.820 -0.125 0.000 2.515 126 A HA 0.929 5.249 4.320 0.000 0.000 0.298 126 A C -1.398 175.912 177.584 -0.458 0.000 1.059 126 A CA -0.600 51.267 52.037 -0.284 0.000 0.698 126 A CB 2.170 20.995 19.000 -0.293 0.000 1.289 126 A HN 0.673 nan 8.150 nan 0.000 0.404 127 V N 1.550 121.132 119.914 -0.554 0.000 2.540 127 V HA 0.566 4.686 4.120 0.000 0.000 0.302 127 V C -1.253 174.460 176.094 -0.635 0.000 1.035 127 V CA -0.257 61.796 62.300 -0.412 0.000 0.873 127 V CB 1.249 33.023 31.823 -0.081 0.000 0.992 127 V HN 0.704 nan 8.190 nan 0.000 0.428 128 F N 2.140 122.137 119.950 0.078 0.000 2.444 128 F HA 0.493 5.020 4.527 0.000 0.000 0.342 128 F C 0.827 176.595 175.800 -0.053 0.000 1.121 128 F CA -0.724 57.292 58.000 0.026 0.000 0.997 128 F CB 1.279 40.287 39.000 0.013 0.000 1.130 128 F HN 0.476 nan 8.300 nan 0.000 0.454 129 E N 4.157 124.400 120.200 0.071 0.000 2.408 129 E HA 0.134 4.484 4.350 0.000 0.000 0.259 129 E C -2.223 174.204 176.600 -0.287 0.000 1.110 129 E CA -1.669 54.616 56.400 -0.191 0.000 0.929 129 E CB -0.012 29.689 29.700 0.002 0.000 0.971 129 E HN 0.267 nan 8.360 nan 0.000 0.438 130 P HA -0.038 nan 4.420 nan 0.000 0.272 130 P C -0.492 176.641 177.300 -0.279 0.000 1.223 130 P CA -0.234 62.584 63.100 -0.470 0.000 0.784 130 P CB 0.881 32.150 31.700 -0.719 0.000 0.923 131 S N 0.775 116.365 115.700 -0.184 0.000 2.580 131 S HA 0.091 4.562 4.470 0.000 0.000 0.274 131 S C 1.090 175.618 174.600 -0.120 0.000 1.329 131 S CA -0.404 57.726 58.200 -0.116 0.000 1.036 131 S CB 0.409 63.550 63.200 -0.099 0.000 0.919 131 S HN 0.435 nan 8.310 nan 0.000 0.515 132 E N 2.090 122.247 120.200 -0.072 0.000 2.267 132 E HA -0.127 4.223 4.350 0.000 0.000 0.197 132 E C 2.061 178.561 176.600 -0.167 0.000 0.998 132 E CA 1.131 57.492 56.400 -0.065 0.000 0.830 132 E CB -0.384 29.302 29.700 -0.023 0.000 0.751 132 E HN 0.820 nan 8.360 nan 0.000 0.491 133 A N 1.544 124.230 122.820 -0.224 0.000 1.897 133 A HA -0.201 4.119 4.320 0.000 0.000 0.215 133 A C 2.122 179.372 177.584 -0.556 0.000 1.181 133 A CA 1.245 53.007 52.037 -0.459 0.000 0.620 133 A CB -0.261 18.586 19.000 -0.254 0.000 0.821 133 A HN 0.237 nan 8.150 nan 0.000 0.443 134 E N -0.052 119.991 120.200 -0.261 0.000 2.072 134 E HA -0.142 4.208 4.350 0.000 0.000 0.191 134 E C 1.880 178.403 176.600 -0.129 0.000 0.985 134 E CA 1.009 57.312 56.400 -0.160 0.000 0.801 134 E CB -0.194 29.428 29.700 -0.131 0.000 0.750 134 E HN 0.647 nan 8.360 nan 0.000 0.452 135 I N 1.227 121.716 120.570 -0.135 0.000 2.127 135 I HA -0.245 3.925 4.170 0.000 0.000 0.241 135 I C 1.822 177.925 176.117 -0.023 0.000 1.075 135 I CA 1.517 62.784 61.300 -0.056 0.000 1.334 135 I CB -0.198 37.797 38.000 -0.009 0.000 1.040 135 I HN 0.107 nan 8.210 nan 0.000 0.405 136 S N -0.839 114.818 115.700 -0.072 0.000 2.699 136 S HA 0.154 4.625 4.470 0.000 0.000 0.251 136 S C 0.418 175.171 174.600 0.255 0.000 1.179 136 S CA -0.277 57.944 58.200 0.036 0.000 1.200 136 S CB -0.296 62.925 63.200 0.034 0.000 0.848 136 S HN 0.417 nan 8.310 nan 0.000 0.472 137 H N 0.299 119.372 119.070 0.005 0.000 2.612 137 H HA 0.162 4.718 4.556 0.000 0.000 0.193 137 H C 1.856 177.182 175.328 -0.003 0.000 0.875 137 H CA 1.145 57.193 56.048 -0.001 0.000 0.923 137 H CB -0.098 29.660 29.762 -0.007 0.000 1.170 137 H HN 0.578 nan 8.280 nan 0.000 0.459 138 T N -1.471 113.156 114.554 0.122 0.000 2.985 138 T HA 0.086 4.437 4.350 0.000 0.000 0.254 138 T C 0.574 175.297 174.700 0.038 0.000 1.021 138 T CA 0.186 62.321 62.100 0.057 0.000 0.957 138 T CB 0.653 69.536 68.868 0.026 0.000 1.047 138 T HN 0.007 nan 8.240 nan 0.000 0.511 139 Q N 0.107 119.933 119.800 0.044 0.000 2.452 139 Q HA -0.120 4.220 4.340 0.000 0.000 0.248 139 Q C -0.483 175.538 176.000 0.035 0.000 0.874 139 Q CA 1.117 56.947 55.803 0.045 0.000 1.208 139 Q CB -1.236 27.531 28.738 0.049 0.000 1.569 139 Q HN 0.514 nan 8.270 nan 0.000 0.579 140 K N -0.492 119.912 120.400 0.007 0.000 2.295 140 K HA 0.851 5.171 4.320 0.000 0.000 0.239 140 K C -0.423 176.138 176.600 -0.065 0.000 0.991 140 K CA -0.274 56.003 56.287 -0.017 0.000 0.845 140 K CB 2.032 34.511 32.500 -0.035 0.000 1.197 140 K HN 0.067 nan 8.250 nan 0.000 0.441 141 A N 0.808 123.563 122.820 -0.107 0.000 2.374 141 A HA 0.623 4.944 4.320 0.000 0.000 0.305 141 A C -0.950 176.447 177.584 -0.312 0.000 1.053 141 A CA -0.542 51.340 52.037 -0.259 0.000 0.726 141 A CB 1.027 19.844 19.000 -0.304 0.000 1.229 141 A HN 0.482 nan 8.150 nan 0.000 0.431 142 T N 3.177 117.518 114.554 -0.355 0.000 2.815 142 T HA 0.515 4.865 4.350 0.000 0.000 0.289 142 T C -0.413 174.071 174.700 -0.359 0.000 1.000 142 T CA -0.110 61.802 62.100 -0.313 0.000 0.958 142 T CB 0.488 69.236 68.868 -0.200 0.000 0.944 142 T HN 0.474 nan 8.240 nan 0.000 0.442 143 L N 3.430 124.415 121.223 -0.396 0.000 2.307 143 L HA 0.647 4.987 4.340 0.000 0.000 0.282 143 L C -0.305 176.538 176.870 -0.046 0.000 1.051 143 L CA -0.843 53.825 54.840 -0.288 0.000 0.804 143 L CB 1.353 43.196 42.059 -0.361 0.000 1.197 143 L HN 0.329 nan 8.230 nan 0.000 0.431 144 V N 2.080 122.090 119.914 0.160 0.000 2.581 144 V HA 0.361 4.481 4.120 0.000 0.000 0.303 144 V C -0.550 175.783 176.094 0.399 0.000 1.041 144 V CA -0.636 61.849 62.300 0.308 0.000 0.907 144 V CB 1.954 33.947 31.823 0.284 0.000 0.994 144 V HN 0.868 nan 8.190 nan 0.000 0.442 145 c N 6.608 125.446 118.600 0.398 0.000 2.369 145 c HA 0.717 5.287 4.570 0.000 0.000 0.322 145 c C -0.638 173.542 174.090 0.149 0.000 1.258 145 c CA -0.562 55.856 56.329 0.148 0.000 1.487 145 c CB -0.172 42.241 42.510 -0.162 0.000 2.165 145 c HN 0.859 nan 8.230 nan 0.000 0.483 146 L N 5.962 127.264 121.223 0.130 0.000 2.319 146 L HA 0.633 4.974 4.340 0.000 0.000 0.281 146 L C 0.319 177.258 176.870 0.114 0.000 1.005 146 L CA -0.243 54.704 54.840 0.178 0.000 0.828 146 L CB 1.427 43.672 42.059 0.309 0.000 1.227 146 L HN 0.824 nan 8.230 nan 0.000 0.415 147 A N 2.522 125.427 122.820 0.142 0.000 2.260 147 A HA 0.772 5.092 4.320 0.000 0.000 0.314 147 A C 0.030 177.811 177.584 0.328 0.000 1.257 147 A CA -0.362 51.772 52.037 0.162 0.000 0.871 147 A CB 0.811 19.862 19.000 0.086 0.000 1.166 147 A HN 0.683 nan 8.150 nan 0.000 0.522 148 T N -1.221 113.501 114.554 0.281 0.000 2.906 148 T HA 0.652 5.002 4.350 0.000 0.000 0.295 148 T C 0.568 175.385 174.700 0.196 0.000 1.075 148 T CA -0.042 62.194 62.100 0.227 0.000 1.005 148 T CB 1.314 70.251 68.868 0.116 0.000 1.136 148 T HN 2.324 nan 8.240 nan 0.000 0.498 149 G N 1.567 110.384 108.800 0.028 0.000 2.371 149 G HA2 -0.097 3.864 3.960 0.000 0.000 0.299 149 G HA3 -0.097 3.864 3.960 0.000 0.000 0.299 149 G C -0.283 174.654 174.900 0.062 0.000 1.014 149 G CA 0.492 45.566 45.100 -0.043 0.000 1.097 149 G HN 1.381 nan 8.290 nan 0.000 0.512 150 F N -1.632 118.382 119.950 0.107 0.000 2.561 150 F HA 0.886 5.413 4.527 0.000 0.000 0.321 150 F C -0.501 175.527 175.800 0.380 0.000 1.065 150 F CA -2.810 55.261 58.000 0.118 0.000 0.934 150 F CB 1.597 40.565 39.000 -0.053 0.000 1.215 150 F HN 0.206 nan 8.300 nan 0.000 0.471 151 Y N 3.032 123.606 120.300 0.457 0.000 2.436 151 Y HA 0.503 5.053 4.550 0.000 0.000 0.327 151 Y C -2.957 173.223 175.900 0.467 0.000 1.138 151 Y CA -2.017 56.358 58.100 0.458 0.000 1.042 151 Y CB 2.500 41.204 38.460 0.406 0.000 1.302 151 Y HN 0.524 nan 8.280 nan 0.000 0.439 152 P HA 0.101 nan 4.420 nan 0.000 0.323 152 P C -0.721 176.380 177.300 -0.330 0.000 1.309 152 P CA -0.014 62.541 63.100 -0.909 0.000 0.739 152 P CB 0.780 31.821 31.700 -1.097 0.000 1.454 153 D N -1.043 118.968 120.400 -0.648 0.000 2.767 153 D HA -0.034 4.606 4.640 0.000 0.000 0.231 153 D C -0.346 175.818 176.300 -0.227 0.000 1.105 153 D CA 0.100 53.872 54.000 -0.380 0.000 1.024 153 D CB -1.582 38.737 40.800 -0.801 0.000 1.123 153 D HN 0.440 nan 8.370 nan 0.000 0.470 154 H N 0.244 119.107 119.070 -0.345 0.000 2.432 154 H HA 0.345 4.901 4.556 0.000 0.000 0.226 154 H C -0.105 175.044 175.328 -0.299 0.000 1.634 154 H CA -0.898 54.645 56.048 -0.841 0.000 1.253 154 H CB 0.716 30.088 29.762 -0.651 0.000 1.584 154 H HN 0.216 nan 8.280 nan 0.000 0.545 155 V N -1.322 118.526 119.914 -0.109 0.000 3.078 155 V HA 0.538 4.658 4.120 0.000 0.000 0.311 155 V C -0.567 175.618 176.094 0.153 0.000 1.138 155 V CA -1.069 61.236 62.300 0.010 0.000 1.007 155 V CB 3.110 34.731 31.823 -0.337 0.000 1.045 155 V HN 0.375 nan 8.190 nan 0.000 0.432 156 E N 1.702 121.989 120.200 0.146 0.000 2.260 156 E HA 0.560 4.910 4.350 0.000 0.000 0.266 156 E C -1.604 175.032 176.600 0.059 0.000 0.887 156 E CA -0.531 55.968 56.400 0.165 0.000 0.777 156 E CB 2.825 32.684 29.700 0.266 0.000 1.205 156 E HN 0.784 nan 8.360 nan 0.000 0.414 157 L N 2.576 123.818 121.223 0.032 0.000 2.325 157 L HA 0.613 4.953 4.340 0.000 0.000 0.278 157 L C -0.796 176.061 176.870 -0.022 0.000 1.023 157 L CA -0.120 54.696 54.840 -0.040 0.000 0.811 157 L CB 1.206 43.219 42.059 -0.077 0.000 1.249 157 L HN 0.666 nan 8.230 nan 0.000 0.431 158 S N 1.498 117.158 115.700 -0.065 0.000 2.570 158 S HA 0.598 5.069 4.470 0.000 0.000 0.270 158 S C -1.733 172.810 174.600 -0.096 0.000 1.149 158 S CA -0.869 57.309 58.200 -0.037 0.000 0.837 158 S CB 0.914 64.157 63.200 0.073 0.000 1.124 158 S HN 0.580 nan 8.310 nan 0.000 0.465 159 W N 0.179 121.386 121.300 -0.155 0.000 2.606 159 W HA 0.715 5.375 4.660 0.000 0.000 0.332 159 W C -1.554 174.778 176.519 -0.312 0.000 1.052 159 W CA -0.184 57.123 57.345 -0.064 0.000 1.223 159 W CB 1.479 30.902 29.460 -0.062 0.000 1.383 159 W HN 0.688 nan 8.180 nan 0.000 0.524 160 W N 2.856 124.305 121.300 0.247 0.000 2.499 160 W HA 0.575 5.235 4.660 0.000 0.000 0.320 160 W C -1.243 175.350 176.519 0.123 0.000 1.010 160 W CA -0.942 56.485 57.345 0.137 0.000 1.267 160 W CB 0.970 30.476 29.460 0.076 0.000 1.316 160 W HN -0.160 nan 8.180 nan 0.000 0.431 161 V N 4.816 124.848 119.914 0.197 0.000 2.370 161 V HA 0.207 4.327 4.120 0.000 0.000 0.279 161 V C 0.223 176.361 176.094 0.073 0.000 1.029 161 V CA -0.911 61.431 62.300 0.070 0.000 0.870 161 V CB 1.182 33.053 31.823 0.081 0.000 0.984 161 V HN 0.697 nan 8.190 nan 0.000 0.451 162 N N 4.255 122.960 118.700 0.008 0.000 2.693 162 N HA -0.235 4.505 4.740 0.000 0.000 0.249 162 N C 1.162 176.734 175.510 0.102 0.000 1.119 162 N CA 1.709 54.785 53.050 0.044 0.000 0.717 162 N CB -1.190 37.329 38.487 0.054 0.000 1.071 162 N HN 1.439 nan 8.380 nan 0.000 0.555 163 G N -2.243 106.670 108.800 0.189 0.000 2.258 163 G HA2 -0.307 3.653 3.960 0.000 0.000 0.233 163 G HA3 -0.307 3.653 3.960 0.000 0.000 0.233 163 G C -0.130 175.010 174.900 0.400 0.000 1.006 163 G CA 0.529 45.767 45.100 0.230 0.000 0.620 163 G HN 0.341 nan 8.290 nan 0.000 0.511 164 K N 1.320 121.890 120.400 0.285 0.000 2.138 164 K HA 0.524 4.844 4.320 0.000 0.000 0.263 164 K C 0.046 176.597 176.600 -0.083 0.000 0.965 164 K CA -0.762 55.633 56.287 0.181 0.000 0.868 164 K CB 2.080 34.623 32.500 0.072 0.000 1.083 164 K HN 0.525 nan 8.250 nan 0.000 0.443 165 E N 1.833 121.657 120.200 -0.625 0.000 2.360 165 E HA 0.166 4.516 4.350 0.000 0.000 0.269 165 E C -0.415 175.881 176.600 -0.506 0.000 1.022 165 E CA -0.561 55.124 56.400 -1.190 0.000 0.887 165 E CB 0.757 29.522 29.700 -1.558 0.000 0.990 165 E HN 0.362 nan 8.360 nan 0.000 0.426 166 V N 1.950 121.604 119.914 -0.434 0.000 2.919 166 V HA 0.446 4.566 4.120 0.000 0.000 0.316 166 V C -0.448 175.433 176.094 -0.355 0.000 1.077 166 V CA -0.350 61.813 62.300 -0.229 0.000 0.977 166 V CB 1.718 33.462 31.823 -0.131 0.000 1.039 166 V HN 0.899 nan 8.190 nan 0.000 0.441 167 H N 0.469 119.484 119.070 -0.091 0.000 2.824 167 H HA 0.299 4.856 4.556 0.000 0.000 0.238 167 H C 1.264 176.556 175.328 -0.060 0.000 0.931 167 H CA 0.808 56.820 56.048 -0.059 0.000 1.090 167 H CB 0.418 30.147 29.762 -0.055 0.000 1.433 167 H HN 0.862 nan 8.280 nan 0.000 0.437 168 S N 0.330 116.053 115.700 0.038 0.000 2.548 168 S HA 0.414 4.884 4.470 0.000 0.000 0.277 168 S C 1.402 175.956 174.600 -0.077 0.000 1.315 168 S CA 0.198 58.387 58.200 -0.018 0.000 1.050 168 S CB 1.078 64.259 63.200 -0.031 0.000 0.918 168 S HN 0.764 nan 8.310 nan 0.000 0.497 169 G N 1.093 109.843 108.800 -0.083 0.000 2.157 169 G HA2 -0.202 3.758 3.960 0.000 0.000 0.239 169 G HA3 -0.202 3.758 3.960 0.000 0.000 0.239 169 G C -0.118 174.676 174.900 -0.177 0.000 0.982 169 G CA -0.097 44.925 45.100 -0.131 0.000 0.650 169 G HN 1.142 nan 8.290 nan 0.000 0.527 170 V N 1.383 121.225 119.914 -0.120 0.000 2.370 170 V HA 0.697 4.817 4.120 0.000 0.000 0.283 170 V C 0.117 176.211 176.094 0.001 0.000 1.023 170 V CA -0.212 62.029 62.300 -0.098 0.000 0.857 170 V CB 1.797 33.608 31.823 -0.020 0.000 0.985 170 V HN 0.325 nan 8.190 nan 0.000 0.443 171 S N 3.226 118.941 115.700 0.024 0.000 2.707 171 S HA 0.571 5.041 4.470 0.000 0.000 0.312 171 S C -0.105 174.567 174.600 0.121 0.000 1.116 171 S CA -0.499 57.735 58.200 0.057 0.000 1.078 171 S CB 1.511 64.726 63.200 0.025 0.000 0.997 171 S HN 0.769 nan 8.310 nan 0.000 0.477 172 T N 2.536 117.167 114.554 0.129 0.000 2.885 172 T HA 0.359 4.709 4.350 0.000 0.000 0.285 172 T C -0.450 174.317 174.700 0.112 0.000 1.019 172 T CA -0.829 61.360 62.100 0.148 0.000 1.010 172 T CB 0.931 69.891 68.868 0.154 0.000 1.022 172 T HN 0.400 nan 8.240 nan 0.000 0.466 173 D N 2.903 123.372 120.400 0.115 0.000 2.449 173 D HA 0.102 4.742 4.640 0.000 0.000 0.236 173 D C -1.308 175.048 176.300 0.094 0.000 1.149 173 D CA -1.408 52.652 54.000 0.101 0.000 0.878 173 D CB 0.733 41.601 40.800 0.114 0.000 1.198 173 D HN 0.226 nan 8.370 nan 0.000 0.446 174 P HA -0.068 nan 4.420 nan 0.000 0.219 174 P C -0.071 177.277 177.300 0.081 0.000 1.150 174 P CA 1.073 64.213 63.100 0.068 0.000 0.814 174 P CB 0.286 32.016 31.700 0.049 0.000 0.787 175 Q N -2.268 117.590 119.800 0.098 0.000 2.435 175 Q HA 0.495 4.835 4.340 0.000 0.000 0.282 175 Q C -3.343 172.750 176.000 0.155 0.000 1.020 175 Q CA -2.456 53.416 55.803 0.116 0.000 0.820 175 Q CB 1.031 29.828 28.738 0.099 0.000 1.436 175 Q HN -0.206 nan 8.270 nan 0.000 0.395 176 P HA 0.218 nan 4.420 nan 0.000 0.271 176 P C -0.922 176.556 177.300 0.297 0.000 1.218 176 P CA -0.014 63.255 63.100 0.282 0.000 0.780 176 P CB 0.523 32.434 31.700 0.352 0.000 0.901 177 L N 2.181 123.567 121.223 0.271 0.000 2.342 177 L HA 0.422 4.762 4.340 0.000 0.000 0.271 177 L C 0.583 177.515 176.870 0.104 0.000 1.008 177 L CA -1.191 53.770 54.840 0.201 0.000 0.818 177 L CB 1.467 43.592 42.059 0.108 0.000 1.296 177 L HN 0.185 nan 8.230 nan 0.000 0.427 178 K N 2.035 122.400 120.400 -0.058 0.000 2.451 178 K HA 0.010 4.331 4.320 0.000 0.000 0.280 178 K C 0.644 177.141 176.600 -0.171 0.000 1.020 178 K CA 0.063 56.158 56.287 -0.320 0.000 1.008 178 K CB 0.993 33.302 32.500 -0.318 0.000 0.917 178 K HN 0.618 nan 8.250 nan 0.000 0.478 179 E N 1.867 121.951 120.200 -0.193 0.000 2.338 179 E HA -0.172 4.178 4.350 0.000 0.000 0.197 179 E C -0.113 176.427 176.600 -0.100 0.000 1.007 179 E CA 0.940 57.270 56.400 -0.118 0.000 0.849 179 E CB 0.185 29.812 29.700 -0.122 0.000 0.774 179 E HN 0.447 nan 8.360 nan 0.000 0.506 180 Q N -0.766 118.959 119.800 -0.124 0.000 3.550 180 Q HA 0.122 4.462 4.340 0.000 0.000 0.206 180 Q C -2.339 173.602 176.000 -0.098 0.000 0.891 180 Q CA -1.271 54.475 55.803 -0.095 0.000 0.737 180 Q CB 1.693 30.376 28.738 -0.092 0.000 1.417 180 Q HN -0.049 nan 8.270 nan 0.000 0.460 181 P HA -0.299 nan 4.420 nan 0.000 0.217 181 P C 1.081 178.351 177.300 -0.050 0.000 1.148 181 P CA 1.807 64.870 63.100 -0.062 0.000 0.834 181 P CB 0.350 32.030 31.700 -0.033 0.000 0.783 182 A N -0.758 122.035 122.820 -0.046 0.000 1.837 182 A HA -0.149 4.172 4.320 0.000 0.000 0.216 182 A C 0.826 178.385 177.584 -0.042 0.000 1.210 182 A CA 1.329 53.344 52.037 -0.037 0.000 0.632 182 A CB -1.732 17.247 19.000 -0.035 0.000 0.843 182 A HN 0.065 nan 8.150 nan 0.000 0.448 183 L N -0.107 121.082 121.223 -0.055 0.000 2.483 183 L HA 0.138 4.478 4.340 0.000 0.000 0.275 183 L C 1.412 178.241 176.870 -0.069 0.000 1.220 183 L CA 0.858 55.662 54.840 -0.060 0.000 0.833 183 L CB -0.323 41.693 42.059 -0.073 0.000 1.102 183 L HN 0.565 nan 8.230 nan 0.000 0.490 184 N N 0.428 119.094 118.700 -0.057 0.000 2.258 184 N HA -0.096 4.644 4.740 0.000 0.000 0.183 184 N C 0.212 175.668 175.510 -0.090 0.000 1.029 184 N CA 0.462 53.483 53.050 -0.049 0.000 0.857 184 N CB 0.232 38.708 38.487 -0.018 0.000 1.008 184 N HN 0.881 nan 8.380 nan 0.000 0.433 185 D N 0.792 121.124 120.400 -0.113 0.000 2.982 185 D HA -0.024 4.616 4.640 0.000 0.000 0.238 185 D C -0.489 175.680 176.300 -0.218 0.000 1.168 185 D CA -0.010 53.871 54.000 -0.198 0.000 0.947 185 D CB -0.209 40.504 40.800 -0.146 0.000 1.147 185 D HN 0.019 nan 8.370 nan 0.000 0.450 186 S N 0.154 115.723 115.700 -0.218 0.000 2.525 186 S HA 0.430 4.900 4.470 0.000 0.000 0.278 186 S C 0.249 174.684 174.600 -0.274 0.000 1.234 186 S CA -0.881 57.182 58.200 -0.228 0.000 1.058 186 S CB 1.176 64.242 63.200 -0.223 0.000 0.983 186 S HN 0.187 nan 8.310 nan 0.000 0.495 187 R N 1.873 122.245 120.500 -0.214 0.000 2.583 187 R HA 0.421 4.761 4.340 0.000 0.000 0.268 187 R C -0.878 175.230 176.300 -0.320 0.000 1.101 187 R CA -0.217 55.803 56.100 -0.132 0.000 1.180 187 R CB 0.458 30.690 30.300 -0.112 0.000 1.128 187 R HN 0.662 nan 8.270 nan 0.000 0.568 188 Y N -0.631 119.407 120.300 -0.437 0.000 2.488 188 Y HA 0.477 5.027 4.550 0.000 0.000 0.325 188 Y C 0.213 175.585 175.900 -0.881 0.000 1.204 188 Y CA -0.585 57.119 58.100 -0.660 0.000 1.229 188 Y CB 1.487 39.465 38.460 -0.802 0.000 1.274 188 Y HN 0.608 nan 8.280 nan 0.000 0.493 189 C N 1.217 120.387 119.300 -0.216 0.000 3.090 189 C HA 0.910 5.370 4.460 0.000 0.000 0.305 189 C C -1.517 173.650 174.990 0.295 0.000 1.292 189 C CA -1.047 58.018 59.018 0.078 0.000 1.482 189 C CB 0.986 28.761 27.740 0.059 0.000 1.897 189 C HN 0.852 nan 8.230 nan 0.000 0.469 190 L N 2.286 123.737 121.223 0.380 0.000 2.466 190 L HA 0.877 5.217 4.340 0.000 0.000 0.258 190 L C -0.208 176.785 176.870 0.204 0.000 0.973 190 L CA 0.234 55.249 54.840 0.292 0.000 0.826 190 L CB 2.318 44.571 42.059 0.323 0.000 1.372 190 L HN 1.365 nan 8.230 nan 0.000 0.409 191 S N 1.926 117.727 115.700 0.168 0.000 2.599 191 S HA 0.966 5.436 4.470 0.000 0.000 0.287 191 S C -0.891 173.812 174.600 0.172 0.000 1.105 191 S CA -0.364 57.934 58.200 0.162 0.000 0.899 191 S CB 1.810 65.102 63.200 0.154 0.000 1.100 191 S HN 1.028 nan 8.310 nan 0.000 0.482 192 S N -0.040 115.796 115.700 0.227 0.000 2.547 192 S HA 0.703 5.173 4.470 0.000 0.000 0.270 192 S C -1.734 173.118 174.600 0.419 0.000 1.150 192 S CA -0.800 57.590 58.200 0.316 0.000 0.850 192 S CB 1.437 64.865 63.200 0.381 0.000 1.118 192 S HN 0.843 nan 8.310 nan 0.000 0.461 193 R N 1.232 121.901 120.500 0.282 0.000 2.621 193 R HA 0.708 5.048 4.340 0.000 0.000 0.292 193 R C -1.579 174.570 176.300 -0.252 0.000 0.969 193 R CA -0.684 55.458 56.100 0.071 0.000 0.887 193 R CB 1.868 32.172 30.300 0.006 0.000 1.180 193 R HN 0.485 nan 8.270 nan 0.000 0.450 194 L N 2.146 122.964 121.223 -0.675 0.000 2.356 194 L HA 0.549 4.889 4.340 0.000 0.000 0.277 194 L C -1.018 175.531 176.870 -0.536 0.000 0.996 194 L CA -0.282 53.999 54.840 -0.931 0.000 0.822 194 L CB 1.463 42.415 42.059 -1.845 0.000 1.256 194 L HN 0.547 nan 8.230 nan 0.000 0.413 195 R N 5.040 125.329 120.500 -0.352 0.000 2.437 195 R HA 0.787 5.128 4.340 0.000 0.000 0.310 195 R C -1.397 174.796 176.300 -0.179 0.000 0.955 195 R CA -0.501 55.455 56.100 -0.240 0.000 0.851 195 R CB 1.505 31.704 30.300 -0.168 0.000 1.161 195 R HN 0.672 nan 8.270 nan 0.000 0.446 196 V N 0.548 120.385 119.914 -0.127 0.000 3.126 196 V HA 0.620 4.740 4.120 0.000 0.000 0.314 196 V C 0.031 176.148 176.094 0.038 0.000 1.138 196 V CA -0.950 61.330 62.300 -0.034 0.000 1.034 196 V CB 1.679 33.575 31.823 0.122 0.000 1.075 196 V HN 0.875 nan 8.190 nan 0.000 0.442 197 S N 1.220 116.976 115.700 0.093 0.000 2.579 197 S HA 0.509 4.979 4.470 0.000 0.000 0.275 197 S C 1.341 176.072 174.600 0.219 0.000 1.345 197 S CA 0.173 58.452 58.200 0.130 0.000 1.031 197 S CB 1.074 64.357 63.200 0.139 0.000 0.892 197 S HN 1.992 nan 8.310 nan 0.000 0.529 198 A N 2.298 125.217 122.820 0.165 0.000 1.902 198 A HA -0.050 4.270 4.320 0.000 0.000 0.217 198 A C 2.450 180.180 177.584 0.243 0.000 1.181 198 A CA 2.048 54.206 52.037 0.202 0.000 0.623 198 A CB -1.982 17.096 19.000 0.130 0.000 0.818 198 A HN 1.207 nan 8.150 nan 0.000 0.443 199 T N -3.548 111.123 114.554 0.195 0.000 2.867 199 T HA -0.116 4.234 4.350 0.000 0.000 0.268 199 T C 1.669 176.477 174.700 0.181 0.000 1.057 199 T CA 1.367 63.562 62.100 0.158 0.000 1.136 199 T CB -0.460 68.486 68.868 0.130 0.000 0.874 199 T HN 0.296 nan 8.240 nan 0.000 0.466 200 F N 0.760 120.797 119.950 0.145 0.000 2.206 200 F HA 0.127 4.655 4.527 0.000 0.000 0.298 200 F C 2.203 178.163 175.800 0.268 0.000 1.090 200 F CA 0.732 58.842 58.000 0.184 0.000 1.323 200 F CB -0.295 38.824 39.000 0.199 0.000 1.028 200 F HN 0.301 nan 8.300 nan 0.000 0.492 201 W N 1.285 122.713 121.300 0.213 0.000 2.519 201 W HA -0.109 4.551 4.660 0.000 0.000 0.266 201 W C 1.114 177.665 176.519 0.054 0.000 1.253 201 W CA 1.002 58.402 57.345 0.092 0.000 1.274 201 W CB -0.309 29.123 29.460 -0.046 0.000 1.114 201 W HN 0.183 nan 8.180 nan 0.000 0.596 202 Q N 0.374 120.087 119.800 -0.145 0.000 2.403 202 Q HA -0.049 4.291 4.340 0.000 0.000 0.203 202 Q C 0.452 176.325 176.000 -0.210 0.000 0.932 202 Q CA 0.089 55.758 55.803 -0.224 0.000 0.945 202 Q CB -0.156 28.571 28.738 -0.018 0.000 1.045 202 Q HN -0.022 nan 8.270 nan 0.000 0.511 203 N N 1.492 120.064 118.700 -0.214 0.000 2.408 203 N HA 0.065 4.805 4.740 0.000 0.000 0.257 203 N C -2.162 173.238 175.510 -0.182 0.000 1.064 203 N CA -1.978 50.962 53.050 -0.183 0.000 0.952 203 N CB 1.354 39.709 38.487 -0.221 0.000 1.093 203 N HN -0.145 nan 8.380 nan 0.000 0.490 204 P HA -0.030 nan 4.420 nan 0.000 0.223 204 P C 0.717 178.045 177.300 0.046 0.000 1.144 204 P CA 0.818 63.881 63.100 -0.062 0.000 0.783 204 P CB 0.388 32.049 31.700 -0.066 0.000 0.771 205 R N -1.400 119.099 120.500 -0.001 0.000 2.310 205 R HA 0.164 4.504 4.340 0.000 0.000 0.202 205 R C 0.145 176.454 176.300 0.014 0.000 0.933 205 R CA 0.082 56.211 56.100 0.048 0.000 1.054 205 R CB -0.852 29.443 30.300 -0.008 0.000 0.985 205 R HN 0.277 nan 8.270 nan 0.000 0.489 206 N N 1.213 119.852 118.700 -0.102 0.000 2.455 206 N HA 0.027 4.767 4.740 0.000 0.000 0.280 206 N C -0.634 174.654 175.510 -0.371 0.000 1.055 206 N CA 0.015 52.874 53.050 -0.318 0.000 0.961 206 N CB 1.161 39.285 38.487 -0.604 0.000 1.121 206 N HN 0.132 nan 8.380 nan 0.000 0.476 207 H N 2.172 120.822 119.070 -0.700 0.000 2.492 207 H HA 0.425 4.981 4.556 0.000 0.000 0.345 207 H C -1.187 173.566 175.328 -0.958 0.000 1.136 207 H CA -0.402 55.146 56.048 -0.834 0.000 1.202 207 H CB 0.778 30.144 29.762 -0.660 0.000 1.524 207 H HN 0.333 nan 8.280 nan 0.000 0.506 208 F N 3.136 122.661 119.950 -0.709 0.000 2.539 208 F HA 0.423 4.950 4.527 0.000 0.000 0.318 208 F C 0.091 175.700 175.800 -0.319 0.000 1.135 208 F CA -0.797 57.070 58.000 -0.221 0.000 0.915 208 F CB 1.835 40.886 39.000 0.084 0.000 1.176 208 F HN 0.350 nan 8.300 nan 0.000 0.440 209 R N 2.089 122.674 120.500 0.142 0.000 2.574 209 R HA 0.672 5.012 4.340 0.000 0.000 0.288 209 R C -1.802 174.580 176.300 0.136 0.000 1.004 209 R CA -0.485 55.666 56.100 0.086 0.000 0.895 209 R CB 1.749 32.091 30.300 0.069 0.000 1.191 209 R HN 0.893 nan 8.270 nan 0.000 0.444 210 c N 4.058 122.565 118.600 -0.156 0.000 2.295 210 c HA 0.441 5.012 4.570 0.000 0.000 0.331 210 c C -0.440 173.485 174.090 -0.275 0.000 1.280 210 c CA -0.168 55.825 56.329 -0.560 0.000 1.746 210 c CB 0.851 42.852 42.510 -0.847 0.000 2.328 210 c HN 0.882 nan 8.230 nan 0.000 0.521 211 Q N 4.428 124.116 119.800 -0.186 0.000 2.340 211 Q HA 0.694 5.034 4.340 0.000 0.000 0.268 211 Q C -1.711 174.226 176.000 -0.105 0.000 1.031 211 Q CA -0.478 55.264 55.803 -0.101 0.000 0.804 211 Q CB 1.872 30.597 28.738 -0.022 0.000 1.286 211 Q HN 0.684 nan 8.270 nan 0.000 0.448 212 V N 3.835 123.679 119.914 -0.118 0.000 2.407 212 V HA 0.230 4.350 4.120 0.000 0.000 0.291 212 V C -0.586 175.451 176.094 -0.095 0.000 1.018 212 V CA -0.788 61.443 62.300 -0.114 0.000 0.842 212 V CB 1.462 33.188 31.823 -0.162 0.000 0.996 212 V HN 0.769 nan 8.190 nan 0.000 0.426 213 Q N 4.094 123.844 119.800 -0.083 0.000 2.294 213 Q HA 0.445 4.785 4.340 0.000 0.000 0.257 213 Q C -1.323 174.560 176.000 -0.195 0.000 0.955 213 Q CA -0.055 55.645 55.803 -0.172 0.000 0.936 213 Q CB 1.122 29.733 28.738 -0.212 0.000 1.188 213 Q HN 0.592 nan 8.270 nan 0.000 0.420 214 F N 4.898 124.639 119.950 -0.348 0.000 2.427 214 F HA 0.412 4.939 4.527 0.000 0.000 0.346 214 F C -1.573 174.060 175.800 -0.279 0.000 1.120 214 F CA -1.034 56.818 58.000 -0.247 0.000 1.033 214 F CB 0.752 39.667 39.000 -0.142 0.000 1.126 214 F HN 0.559 nan 8.300 nan 0.000 0.462 215 Y N 5.688 125.625 120.300 -0.606 0.000 2.594 215 Y HA 0.503 5.053 4.550 0.000 0.000 0.342 215 Y C 0.730 176.231 175.900 -0.664 0.000 1.010 215 Y CA -0.091 57.763 58.100 -0.409 0.000 1.270 215 Y CB 0.717 39.103 38.460 -0.122 0.000 1.125 215 Y HN 0.749 nan 8.280 nan 0.000 0.513 216 G N 1.939 110.482 108.800 -0.428 0.000 3.175 216 G HA2 0.492 4.452 3.960 0.000 0.000 0.153 216 G HA3 0.492 4.452 3.960 0.000 0.000 0.153 216 G C -0.566 174.378 174.900 0.074 0.000 1.216 216 G CA -1.005 44.001 45.100 -0.155 0.000 0.943 216 G HN 0.371 nan 8.290 nan 0.000 0.611 217 L N 0.912 122.060 121.223 -0.126 0.000 2.467 217 L HA 0.298 4.638 4.340 0.000 0.000 0.270 217 L C 1.114 177.954 176.870 -0.050 0.000 1.205 217 L CA -0.149 54.590 54.840 -0.169 0.000 0.828 217 L CB 1.305 43.196 42.059 -0.281 0.000 1.101 217 L HN 0.463 nan 8.230 nan 0.000 0.479 218 S N 0.442 116.135 115.700 -0.011 0.000 2.669 218 S HA 0.038 4.508 4.470 0.000 0.000 0.270 218 S C 0.994 175.588 174.600 -0.009 0.000 1.225 218 S CA -0.395 57.812 58.200 0.011 0.000 0.991 218 S CB 1.267 64.490 63.200 0.037 0.000 0.987 218 S HN 0.759 nan 8.310 nan 0.000 0.552 219 E N 1.426 121.626 120.200 -0.001 0.000 2.077 219 E HA -0.219 4.131 4.350 0.000 0.000 0.193 219 E C 1.651 178.257 176.600 0.010 0.000 0.989 219 E CA 1.666 58.065 56.400 -0.002 0.000 0.800 219 E CB -0.369 29.332 29.700 0.002 0.000 0.746 219 E HN 0.784 nan 8.360 nan 0.000 0.452 220 N N 1.009 119.718 118.700 0.015 0.000 2.171 220 N HA -0.141 4.599 4.740 0.000 0.000 0.184 220 N C -0.014 175.514 175.510 0.030 0.000 1.021 220 N CA 0.784 53.846 53.050 0.021 0.000 0.854 220 N CB -0.725 37.772 38.487 0.017 0.000 0.994 220 N HN 0.025 nan 8.380 nan 0.000 0.426 221 D N 2.383 122.801 120.400 0.029 0.000 2.658 221 D HA -0.034 4.606 4.640 0.000 0.000 0.230 221 D C 0.013 176.357 176.300 0.075 0.000 1.118 221 D CA 0.837 54.861 54.000 0.041 0.000 0.848 221 D CB 0.647 41.456 40.800 0.016 0.000 1.160 221 D HN 0.255 nan 8.370 nan 0.000 0.497 222 E N 1.484 121.738 120.200 0.090 0.000 2.316 222 E HA 0.069 4.419 4.350 0.000 0.000 0.275 222 E C -0.303 176.437 176.600 0.233 0.000 1.029 222 E CA -0.132 56.341 56.400 0.121 0.000 0.871 222 E CB 1.117 30.856 29.700 0.064 0.000 1.022 222 E HN 0.485 nan 8.360 nan 0.000 0.418 223 W N 4.542 125.821 121.300 -0.035 0.000 2.294 223 W HA 0.055 4.715 4.660 0.000 0.000 0.314 223 W C 0.786 177.285 176.519 -0.033 0.000 1.044 223 W CA -0.497 56.823 57.345 -0.042 0.000 1.284 223 W CB 1.063 30.500 29.460 -0.039 0.000 1.231 223 W HN 0.545 nan 8.180 nan 0.000 0.419 224 T N 0.661 114.866 114.554 -0.581 0.000 2.852 224 T HA -0.089 4.261 4.350 0.000 0.000 0.256 224 T C 1.167 175.474 174.700 -0.655 0.000 1.038 224 T CA 0.464 62.263 62.100 -0.502 0.000 1.141 224 T CB -0.056 68.584 68.868 -0.380 0.000 0.869 224 T HN 0.355 nan 8.240 nan 0.000 0.439 225 Q N 1.639 120.767 119.800 -1.121 0.000 3.067 225 Q HA 0.048 4.388 4.340 0.000 0.000 0.206 225 Q C 0.775 176.552 176.000 -0.372 0.000 1.160 225 Q CA 0.429 55.796 55.803 -0.727 0.000 1.181 225 Q CB 0.093 28.378 28.738 -0.754 0.000 1.354 225 Q HN 0.390 nan 8.270 nan 0.000 0.675 226 D N -0.399 119.937 120.400 -0.106 0.000 2.338 226 D HA -0.001 4.639 4.640 0.000 0.000 0.224 226 D C 0.467 176.863 176.300 0.160 0.000 0.967 226 D CA 0.468 54.483 54.000 0.026 0.000 0.896 226 D CB 0.115 40.926 40.800 0.020 0.000 1.028 226 D HN 0.418 nan 8.370 nan 0.000 0.493 227 R N 1.051 121.688 120.500 0.229 0.000 2.827 227 R HA 0.405 4.745 4.340 0.000 0.000 0.269 227 R C 0.221 176.740 176.300 0.365 0.000 1.048 227 R CA -0.354 55.908 56.100 0.269 0.000 1.173 227 R CB 0.234 30.703 30.300 0.282 0.000 1.070 227 R HN -0.111 nan 8.270 nan 0.000 0.498 228 A N 2.186 125.115 122.820 0.181 0.000 2.540 228 A HA 0.039 4.359 4.320 0.000 0.000 0.239 228 A C 0.076 177.558 177.584 -0.170 0.000 1.061 228 A CA -0.183 51.889 52.037 0.057 0.000 0.758 228 A CB 0.029 19.034 19.000 0.009 0.000 0.991 228 A HN 0.769 nan 8.150 nan 0.000 0.502 229 K N 3.836 123.929 120.400 -0.511 0.000 2.412 229 K HA 0.224 4.544 4.320 0.000 0.000 0.281 229 K C -2.459 173.699 176.600 -0.737 0.000 1.027 229 K CA -1.130 54.361 56.287 -1.327 0.000 0.989 229 K CB 0.441 32.232 32.500 -1.181 0.000 0.935 229 K HN 0.431 nan 8.250 nan 0.000 0.475 230 P HA -0.030 nan 4.420 nan 0.000 0.235 230 P C 0.227 177.455 177.300 -0.120 0.000 1.765 230 P CA -0.297 62.620 63.100 -0.305 0.000 1.034 230 P CB -0.153 31.379 31.700 -0.280 0.000 1.984 231 V N -0.522 119.317 119.914 -0.125 0.000 3.214 231 V HA 0.353 4.474 4.120 0.000 0.000 0.306 231 V C 0.672 176.800 176.094 0.057 0.000 1.078 231 V CA -0.368 61.897 62.300 -0.059 0.000 1.077 231 V CB -0.245 31.531 31.823 -0.078 0.000 1.121 231 V HN 0.126 nan 8.190 nan 0.000 0.468 232 T N 4.027 118.584 114.554 0.005 0.000 2.934 232 T HA 0.362 4.713 4.350 0.000 0.000 0.306 232 T C -0.006 174.693 174.700 -0.003 0.000 1.042 232 T CA 0.632 62.713 62.100 -0.031 0.000 1.145 232 T CB -0.311 68.531 68.868 -0.043 0.000 0.982 232 T HN 1.083 nan 8.240 nan 0.000 0.544 233 Q N 1.981 121.786 119.800 0.008 0.000 2.804 233 Q HA 0.552 4.892 4.340 0.000 0.000 0.302 233 Q C -1.855 174.124 176.000 -0.034 0.000 0.885 233 Q CA -1.015 54.784 55.803 -0.006 0.000 0.759 233 Q CB 1.088 29.844 28.738 0.030 0.000 1.465 233 Q HN 0.506 nan 8.270 nan 0.000 0.432 234 I N 1.645 122.182 120.570 -0.056 0.000 2.406 234 I HA 0.472 4.642 4.170 0.000 0.000 0.290 234 I C -0.961 175.112 176.117 -0.073 0.000 0.999 234 I CA -1.203 60.049 61.300 -0.080 0.000 1.124 234 I CB 2.121 40.056 38.000 -0.108 0.000 1.289 234 I HN 0.400 nan 8.210 nan 0.000 0.441 235 V N 5.213 125.079 119.914 -0.080 0.000 2.409 235 V HA 0.478 4.598 4.120 0.000 0.000 0.291 235 V C -0.059 175.975 176.094 -0.098 0.000 1.020 235 V CA -0.338 61.913 62.300 -0.081 0.000 0.848 235 V CB 1.555 33.328 31.823 -0.083 0.000 0.990 235 V HN 0.746 nan 8.190 nan 0.000 0.430 236 S N 2.475 118.122 115.700 -0.089 0.000 2.638 236 S HA 0.943 5.414 4.470 0.000 0.000 0.302 236 S C -0.340 174.211 174.600 -0.082 0.000 1.096 236 S CA -0.490 57.650 58.200 -0.100 0.000 0.953 236 S CB 2.082 65.222 63.200 -0.100 0.000 1.107 236 S HN 1.135 nan 8.310 nan 0.000 0.503 237 A N 1.804 124.565 122.820 -0.099 0.000 2.427 237 A HA 0.754 5.074 4.320 0.000 0.000 0.298 237 A C -0.889 176.656 177.584 -0.065 0.000 1.036 237 A CA -0.816 51.173 52.037 -0.080 0.000 0.701 237 A CB 1.120 20.044 19.000 -0.127 0.000 1.250 237 A HN 0.816 nan 8.150 nan 0.000 0.412 238 E N 0.851 121.034 120.200 -0.028 0.000 2.392 238 E HA 0.860 5.210 4.350 0.000 0.000 0.269 238 E C -0.661 175.932 176.600 -0.012 0.000 0.924 238 E CA -1.178 55.166 56.400 -0.093 0.000 0.784 238 E CB 2.309 31.889 29.700 -0.200 0.000 1.292 238 E HN 1.292 nan 8.360 nan 0.000 0.447 239 A N 1.054 123.825 122.820 -0.082 0.000 2.566 239 A HA 0.472 4.792 4.320 0.000 0.000 0.297 239 A C -1.746 175.938 177.584 0.167 0.000 1.059 239 A CA -0.801 51.356 52.037 0.201 0.000 0.691 239 A CB 1.120 20.321 19.000 0.335 0.000 1.282 239 A HN 0.595 nan 8.150 nan 0.000 0.401 240 W N 1.226 122.635 121.300 0.181 0.000 2.415 240 W HA 0.525 5.185 4.660 0.000 0.000 0.355 240 W C 0.886 177.331 176.519 -0.124 0.000 1.161 240 W CA -0.123 57.289 57.345 0.112 0.000 1.315 240 W CB 1.811 31.300 29.460 0.048 0.000 1.261 240 W HN 1.102 nan 8.180 nan 0.000 0.636 241 G N 1.762 110.564 108.800 0.005 0.000 2.432 241 G HA2 0.170 4.130 3.960 0.000 0.000 0.239 241 G HA3 0.170 4.130 3.960 0.000 0.000 0.239 241 G C -0.590 173.929 174.900 -0.635 0.000 1.291 241 G CA -0.371 44.342 45.100 -0.645 0.000 0.863 241 G HN 0.429 nan 8.290 nan 0.000 0.560 242 R N 1.760 121.636 120.500 -1.041 0.000 2.320 242 R HA 0.520 4.860 4.340 0.000 0.000 0.319 242 R C 0.276 176.420 176.300 -0.259 0.000 0.969 242 R CA -0.534 55.331 56.100 -0.390 0.000 0.857 242 R CB 0.854 31.123 30.300 -0.050 0.000 1.160 242 R HN 0.661 nan 8.270 nan 0.000 0.491 243 A N 4.007 126.735 122.820 -0.153 0.000 2.440 243 A HA 0.131 4.451 4.320 0.000 0.000 0.251 243 A C -0.096 177.484 177.584 -0.008 0.000 1.089 243 A CA -0.547 51.444 52.037 -0.076 0.000 0.779 243 A CB 0.137 19.101 19.000 -0.060 0.000 1.022 243 A HN 0.862 nan 8.150 nan 0.000 0.492 244 D N 0.000 120.417 120.400 0.028 0.000 6.856 244 D HA 0.000 4.640 4.640 0.000 0.000 0.175 244 D CA 0.000 54.030 54.000 0.050 0.000 0.868 244 D CB 0.000 40.837 40.800 0.061 0.000 0.688 244 D HN 0.000 nan 8.370 nan 0.000 0.683