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 1pkd_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.608 174.600 0.013 0.000 1.055 0 S CA 0.000 58.206 58.200 0.010 0.000 1.107 0 S CB 0.000 63.219 63.200 0.032 0.000 0.593 1 M N 2.292 121.871 119.600 -0.034 0.000 2.561 1 M HA 0.276 4.756 4.480 -0.000 0.000 0.238 1 M C 1.539 177.827 176.300 -0.020 0.000 1.131 1 M CA 0.637 55.911 55.300 -0.044 0.000 1.046 1 M CB -0.801 31.640 32.600 -0.266 0.000 1.532 1 M HN 0.388 nan 8.290 nan 0.000 0.497 2 E N 1.050 121.220 120.200 -0.050 0.000 2.268 2 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 2 E C 0.731 177.261 176.600 -0.117 0.000 0.995 2 E CA 0.801 57.159 56.400 -0.070 0.000 0.836 2 E CB 0.224 29.887 29.700 -0.061 0.000 0.763 2 E HN 0.446 nan 8.360 nan 0.000 0.491 3 N N -0.192 118.383 118.700 -0.207 0.000 2.398 3 N HA 0.017 4.757 4.740 -0.000 0.000 0.188 3 N C -0.574 174.622 175.510 -0.523 0.000 1.122 3 N CA 0.303 53.129 53.050 -0.374 0.000 0.866 3 N CB 0.118 38.325 38.487 -0.468 0.000 0.970 3 N HN 0.013 nan 8.380 nan 0.000 0.462 4 F N 0.476 120.361 119.950 -0.109 0.000 2.458 4 F HA 0.394 4.921 4.527 -0.000 0.000 0.330 4 F C 0.515 176.246 175.800 -0.116 0.000 1.082 4 F CA -1.021 56.911 58.000 -0.115 0.000 0.995 4 F CB 1.500 40.412 39.000 -0.146 0.000 1.170 4 F HN -0.251 nan 8.300 nan 0.000 0.478 5 Q N 3.325 123.188 119.800 0.104 0.000 2.337 5 Q HA 0.274 4.613 4.340 -0.000 0.000 0.264 5 Q C -1.261 174.744 176.000 0.009 0.000 1.007 5 Q CA -0.630 55.184 55.803 0.019 0.000 0.727 5 Q CB 0.975 29.710 28.738 -0.005 0.000 1.256 5 Q HN 0.436 nan 8.270 nan 0.000 0.467 6 K N 2.917 123.298 120.400 -0.032 0.000 2.451 6 K HA 0.075 4.395 4.320 -0.000 0.000 0.280 6 K C 0.154 176.756 176.600 0.003 0.000 1.020 6 K CA 0.064 56.327 56.287 -0.041 0.000 1.008 6 K CB 1.176 33.589 32.500 -0.144 0.000 0.917 6 K HN 0.491 nan 8.250 nan 0.000 0.478 7 V N 1.688 121.617 119.914 0.025 0.000 2.581 7 V HA -0.055 4.064 4.120 -0.000 0.000 0.240 7 V C 0.547 176.677 176.094 0.059 0.000 1.054 7 V CA 0.977 63.288 62.300 0.019 0.000 1.076 7 V CB -0.220 31.587 31.823 -0.028 0.000 0.748 7 V HN 0.970 nan 8.190 nan 0.000 0.474 8 E N -0.598 119.666 120.200 0.107 0.000 2.388 8 E HA 0.265 4.615 4.350 -0.000 0.000 0.281 8 E C -1.183 175.523 176.600 0.177 0.000 1.046 8 E CA -0.880 55.599 56.400 0.131 0.000 0.825 8 E CB 1.526 31.271 29.700 0.076 0.000 1.243 8 E HN -0.084 nan 8.360 nan 0.000 0.438 9 K N 2.401 122.873 120.400 0.121 0.000 2.382 9 K HA 0.201 4.521 4.320 -0.000 0.000 0.275 9 K C -0.042 176.525 176.600 -0.055 0.000 1.009 9 K CA 0.201 56.430 56.287 -0.096 0.000 0.970 9 K CB 0.729 33.143 32.500 -0.144 0.000 0.934 9 K HN 0.746 nan 8.250 nan 0.000 0.479 10 I N 1.036 121.548 120.570 -0.096 0.000 4.624 10 I HA 0.164 4.334 4.170 -0.000 0.000 0.327 10 I C 0.640 176.731 176.117 -0.043 0.000 1.295 10 I CA 0.128 61.421 61.300 -0.011 0.000 1.267 10 I CB 0.901 38.944 38.000 0.073 0.000 1.249 10 I HN 0.794 nan 8.210 nan 0.000 0.440 11 G N 0.681 109.421 108.800 -0.100 0.000 2.320 11 G HA2 0.306 4.266 3.960 -0.000 0.000 0.296 11 G HA3 0.306 4.266 3.960 -0.000 0.000 0.296 11 G C -1.862 172.966 174.900 -0.120 0.000 1.306 11 G CA -0.404 44.642 45.100 -0.090 0.000 0.836 11 G HN -0.022 nan 8.290 nan 0.000 0.517 12 E N -1.009 119.136 120.200 -0.091 0.000 2.378 12 E HA 0.553 4.903 4.350 -0.000 0.000 0.283 12 E C -0.128 176.434 176.600 -0.063 0.000 0.979 12 E CA -0.169 56.179 56.400 -0.086 0.000 0.795 12 E CB 1.559 31.205 29.700 -0.090 0.000 1.221 12 E HN 1.019 nan 8.360 nan 0.000 0.428 13 G N 0.762 109.533 108.800 -0.047 0.000 3.039 13 G HA2 0.279 4.239 3.960 -0.000 0.000 0.159 13 G HA3 0.279 4.239 3.960 -0.000 0.000 0.159 13 G C 0.372 175.224 174.900 -0.080 0.000 1.284 13 G CA 0.368 45.446 45.100 -0.038 0.000 0.996 13 G HN 0.459 nan 8.290 nan 0.000 0.592 14 T N -0.782 113.702 114.554 -0.117 0.000 3.010 14 T HA 0.107 4.457 4.350 -0.000 0.000 0.252 14 T C 1.796 176.222 174.700 -0.457 0.000 1.047 14 T CA 1.152 63.053 62.100 -0.331 0.000 1.140 14 T CB -0.133 68.445 68.868 -0.483 0.000 0.885 14 T HN 0.377 nan 8.240 nan 0.000 0.464 15 Y N 0.982 121.271 120.300 -0.018 0.000 2.539 15 Y HA 0.476 5.026 4.550 -0.000 0.000 0.284 15 Y C 1.719 177.603 175.900 -0.026 0.000 1.134 15 Y CA -0.638 57.450 58.100 -0.019 0.000 1.251 15 Y CB -0.158 38.293 38.460 -0.015 0.000 1.260 15 Y HN 0.132 nan 8.280 nan 0.000 0.528 16 G N 0.648 109.534 108.800 0.143 0.000 2.389 16 G HA2 0.509 4.468 3.960 -0.000 0.000 0.317 16 G HA3 0.509 4.468 3.960 -0.000 0.000 0.317 16 G C -1.296 173.613 174.900 0.014 0.000 1.137 16 G CA -0.292 44.851 45.100 0.072 0.000 0.870 16 G HN -0.104 nan 8.290 nan 0.000 0.496 17 V N 1.568 121.483 119.914 0.002 0.000 2.459 17 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 17 V C -0.095 175.935 176.094 -0.106 0.000 1.029 17 V CA -0.655 61.587 62.300 -0.096 0.000 0.874 17 V CB 1.689 33.439 31.823 -0.121 0.000 0.985 17 V HN 0.511 nan 8.190 nan 0.000 0.438 18 V N 5.443 125.242 119.914 -0.193 0.000 2.370 18 V HA 0.484 4.604 4.120 -0.000 0.000 0.283 18 V C -0.940 175.024 176.094 -0.217 0.000 1.023 18 V CA -0.659 61.595 62.300 -0.076 0.000 0.857 18 V CB 1.086 32.898 31.823 -0.017 0.000 0.985 18 V HN 0.735 nan 8.190 nan 0.000 0.443 19 Y N 2.438 122.785 120.300 0.079 0.000 2.409 19 Y HA 0.474 5.024 4.550 -0.000 0.000 0.339 19 Y C 0.369 176.302 175.900 0.055 0.000 1.033 19 Y CA -1.058 57.079 58.100 0.062 0.000 1.094 19 Y CB 1.410 39.901 38.460 0.053 0.000 1.210 19 Y HN 0.491 nan 8.280 nan 0.000 0.456 20 K N 2.106 122.610 120.400 0.173 0.000 2.368 20 K HA 0.675 4.995 4.320 -0.000 0.000 0.282 20 K C -0.853 175.737 176.600 -0.018 0.000 1.035 20 K CA 0.009 56.288 56.287 -0.014 0.000 0.973 20 K CB 0.246 32.659 32.500 -0.145 0.000 0.957 20 K HN 0.871 nan 8.250 nan 0.000 0.474 21 A N 3.855 126.628 122.820 -0.078 0.000 2.569 21 A HA 0.645 4.965 4.320 -0.000 0.000 0.290 21 A C -1.460 176.120 177.584 -0.007 0.000 1.136 21 A CA -1.005 51.020 52.037 -0.020 0.000 0.710 21 A CB 1.401 20.401 19.000 -0.000 0.000 1.303 21 A HN 0.892 nan 8.150 nan 0.000 0.413 22 R N 0.994 121.538 120.500 0.072 0.000 2.628 22 R HA 0.481 4.821 4.340 -0.000 0.000 0.288 22 R C -1.210 175.164 176.300 0.123 0.000 0.980 22 R CA -0.585 55.558 56.100 0.071 0.000 0.891 22 R CB 1.346 31.642 30.300 -0.007 0.000 1.188 22 R HN 0.639 nan 8.270 nan 0.000 0.450 23 N N 3.108 121.850 118.700 0.071 0.000 2.401 23 N HA 0.048 4.788 4.740 -0.000 0.000 0.255 23 N C -0.237 175.186 175.510 -0.144 0.000 1.110 23 N CA 0.078 53.032 53.050 -0.160 0.000 0.949 23 N CB 1.158 39.549 38.487 -0.161 0.000 1.110 23 N HN 0.745 nan 8.380 nan 0.000 0.490 24 K N 3.063 123.354 120.400 -0.182 0.000 2.211 24 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 24 K C 1.391 177.927 176.600 -0.107 0.000 1.050 24 K CA 1.026 57.243 56.287 -0.116 0.000 0.945 24 K CB 0.322 32.756 32.500 -0.111 0.000 0.732 24 K HN 0.519 nan 8.250 nan 0.000 0.451 25 L N -0.013 121.126 121.223 -0.140 0.000 2.221 25 L HA -0.042 4.298 4.340 -0.000 0.000 0.202 25 L C 2.464 179.285 176.870 -0.082 0.000 1.074 25 L CA 1.153 55.928 54.840 -0.108 0.000 0.795 25 L CB -0.346 41.637 42.059 -0.126 0.000 0.960 25 L HN 0.260 nan 8.230 nan 0.000 0.458 26 T N -4.303 110.199 114.554 -0.087 0.000 3.037 26 T HA 0.220 4.570 4.350 -0.000 0.000 0.251 26 T C 1.546 176.228 174.700 -0.031 0.000 1.079 26 T CA 0.601 62.671 62.100 -0.050 0.000 1.067 26 T CB 0.692 69.535 68.868 -0.042 0.000 0.948 26 T HN 0.415 nan 8.240 nan 0.000 0.496 27 G N 1.519 110.296 108.800 -0.037 0.000 2.205 27 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.261 27 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.261 27 G C -0.096 174.806 174.900 0.003 0.000 0.980 27 G CA 0.297 45.387 45.100 -0.017 0.000 0.632 27 G HN 0.906 nan 8.290 nan 0.000 0.533 28 E N 0.707 120.916 120.200 0.016 0.000 2.415 28 E HA 0.370 4.720 4.350 -0.000 0.000 0.263 28 E C 0.437 177.072 176.600 0.058 0.000 0.995 28 E CA -0.390 56.039 56.400 0.048 0.000 0.915 28 E CB 0.606 30.347 29.700 0.068 0.000 0.951 28 E HN 0.169 nan 8.360 nan 0.000 0.449 29 V N 5.879 125.812 119.914 0.033 0.000 2.530 29 V HA 0.255 4.375 4.120 -0.000 0.000 0.282 29 V C 0.326 176.437 176.094 0.028 0.000 1.048 29 V CA -0.186 62.085 62.300 -0.049 0.000 0.997 29 V CB 0.850 32.562 31.823 -0.184 0.000 0.987 29 V HN 0.577 nan 8.190 nan 0.000 0.477 30 V N 2.132 122.052 119.914 0.010 0.000 3.160 30 V HA 1.028 5.148 4.120 -0.000 0.000 0.310 30 V C -0.268 175.902 176.094 0.127 0.000 1.181 30 V CA -0.981 61.390 62.300 0.120 0.000 1.047 30 V CB 2.078 33.958 31.823 0.095 0.000 1.068 30 V HN 1.039 nan 8.190 nan 0.000 0.441 31 A N 2.616 125.589 122.820 0.255 0.000 2.288 31 A HA 0.855 5.175 4.320 -0.000 0.000 0.320 31 A C -0.726 177.002 177.584 0.241 0.000 1.217 31 A CA -0.609 51.598 52.037 0.284 0.000 0.840 31 A CB 0.604 19.804 19.000 0.333 0.000 1.179 31 A HN 0.971 nan 8.150 nan 0.000 0.504 32 L N 2.625 123.962 121.223 0.190 0.000 2.280 32 L HA 0.421 4.761 4.340 -0.000 0.000 0.287 32 L C 0.308 177.362 176.870 0.307 0.000 1.023 32 L CA -0.366 54.579 54.840 0.174 0.000 0.819 32 L CB 1.588 43.700 42.059 0.090 0.000 1.212 32 L HN 0.756 nan 8.230 nan 0.000 0.420 33 K N 4.913 125.491 120.400 0.297 0.000 2.292 33 K HA 0.204 4.524 4.320 -0.000 0.000 0.270 33 K C -0.353 176.314 176.600 0.110 0.000 1.062 33 K CA -0.638 55.795 56.287 0.244 0.000 0.916 33 K CB 0.727 33.433 32.500 0.345 0.000 1.166 33 K HN 0.302 nan 8.250 nan 0.000 0.458 34 K N 6.575 127.015 120.400 0.066 0.000 2.316 34 K HA 0.172 4.492 4.320 -0.000 0.000 0.289 34 K C -0.867 175.638 176.600 -0.158 0.000 1.070 34 K CA -0.270 55.858 56.287 -0.265 0.000 0.928 34 K CB 0.379 32.791 32.500 -0.146 0.000 1.039 34 K HN 0.652 nan 8.250 nan 0.000 0.480 35 I N 5.021 125.464 120.570 -0.212 0.000 2.339 35 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 35 I C 0.497 176.561 176.117 -0.088 0.000 0.994 35 I CA -0.767 60.486 61.300 -0.078 0.000 1.191 35 I CB 1.432 39.397 38.000 -0.059 0.000 1.343 35 I HN 0.416 nan 8.210 nan 0.000 0.458 36 R N 6.100 126.597 120.500 -0.006 0.000 2.438 36 R HA 0.549 4.889 4.340 -0.000 0.000 0.287 36 R C -1.038 175.275 176.300 0.023 0.000 1.077 36 R CA -0.217 55.886 56.100 0.004 0.000 1.034 36 R CB 0.707 31.029 30.300 0.037 0.000 0.993 36 R HN 0.530 nan 8.270 nan 0.000 0.459 37 L N 3.369 124.596 121.223 0.007 0.000 2.346 37 L HA 0.404 4.744 4.340 -0.000 0.000 0.276 37 L C -0.944 175.940 176.870 0.023 0.000 1.006 37 L CA -1.028 53.819 54.840 0.012 0.000 0.817 37 L CB 2.049 44.110 42.059 0.003 0.000 1.272 37 L HN 0.667 nan 8.230 nan 0.000 0.421 38 D N -0.035 120.381 120.400 0.027 0.000 2.492 38 D HA 0.266 4.906 4.640 -0.000 0.000 0.248 38 D C 0.421 176.734 176.300 0.022 0.000 1.101 38 D CA -0.655 53.362 54.000 0.027 0.000 0.840 38 D CB 1.771 42.592 40.800 0.036 0.000 1.209 38 D HN 0.314 nan 8.370 nan 0.000 0.524 39 T N 0.367 114.932 114.554 0.019 0.000 2.812 39 T HA -0.104 4.246 4.350 -0.000 0.000 0.264 39 T C 0.761 175.470 174.700 0.016 0.000 1.042 39 T CA 0.873 62.983 62.100 0.016 0.000 1.140 39 T CB -0.005 68.873 68.868 0.016 0.000 0.870 39 T HN 0.413 nan 8.240 nan 0.000 0.445 40 E N 1.980 122.191 120.200 0.017 0.000 2.351 40 E HA 0.230 4.580 4.350 -0.000 0.000 0.236 40 E C 0.475 177.087 176.600 0.019 0.000 1.341 40 E CA 0.087 56.497 56.400 0.016 0.000 1.579 40 E CB -0.303 29.406 29.700 0.015 0.000 1.393 40 E HN 0.579 nan 8.360 nan 0.000 0.438 41 T N -1.633 112.933 114.554 0.021 0.000 3.250 41 T HA 0.112 4.462 4.350 -0.000 0.000 0.110 41 T C 1.023 175.737 174.700 0.023 0.000 0.774 41 T CA -0.459 61.656 62.100 0.025 0.000 0.677 41 T CB 0.807 69.695 68.868 0.033 0.000 1.457 41 T HN 0.089 nan 8.240 nan 0.000 0.267 42 E N 0.710 120.926 120.200 0.026 0.000 2.541 42 E HA 0.405 4.755 4.350 -0.000 0.000 0.219 42 E C 0.936 177.541 176.600 0.008 0.000 0.922 42 E CA 0.656 57.069 56.400 0.020 0.000 1.095 42 E CB 0.954 30.672 29.700 0.029 0.000 1.112 42 E HN 0.781 nan 8.360 nan 0.000 0.516 43 G N 0.830 109.634 108.800 0.007 0.000 2.475 43 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.223 43 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.223 43 G C -0.398 174.490 174.900 -0.021 0.000 1.201 43 G CA -0.232 44.867 45.100 -0.002 0.000 0.962 43 G HN 0.078 nan 8.290 nan 0.000 0.586 44 V N 3.612 123.508 119.914 -0.031 0.000 2.470 44 V HA 0.393 4.513 4.120 -0.000 0.000 0.276 44 V C -1.391 174.638 176.094 -0.108 0.000 1.040 44 V CA -0.396 61.866 62.300 -0.063 0.000 1.008 44 V CB 0.848 32.648 31.823 -0.038 0.000 0.990 44 V HN 0.585 nan 8.190 nan 0.000 0.477 45 P HA 0.040 nan 4.420 nan 0.000 0.265 45 P C 0.983 178.154 177.300 -0.215 0.000 1.187 45 P CA 0.179 63.084 63.100 -0.325 0.000 0.766 45 P CB 0.518 31.703 31.700 -0.857 0.000 0.820 46 S N 1.038 116.659 115.700 -0.132 0.000 2.399 46 S HA -0.195 4.275 4.470 -0.000 0.000 0.231 46 S C 1.679 176.239 174.600 -0.067 0.000 1.022 46 S CA 1.813 59.973 58.200 -0.067 0.000 0.983 46 S CB -1.687 61.501 63.200 -0.020 0.000 0.803 46 S HN 0.626 nan 8.310 nan 0.000 0.480 47 T N 0.982 115.475 114.554 -0.102 0.000 2.788 47 T HA 0.080 4.430 4.350 -0.000 0.000 0.268 47 T C 1.992 176.658 174.700 -0.056 0.000 1.044 47 T CA 1.099 63.167 62.100 -0.053 0.000 1.139 47 T CB -0.804 68.056 68.868 -0.014 0.000 0.867 47 T HN 0.550 nan 8.240 nan 0.000 0.454 48 A N 1.000 123.742 122.820 -0.130 0.000 1.968 48 A HA 0.240 4.560 4.320 -0.000 0.000 0.217 48 A C 2.328 179.887 177.584 -0.042 0.000 1.169 48 A CA 0.784 52.774 52.037 -0.079 0.000 0.638 48 A CB -0.757 18.167 19.000 -0.126 0.000 0.812 48 A HN 0.524 nan 8.150 nan 0.000 0.446 49 I N -0.699 119.842 120.570 -0.049 0.000 2.226 49 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 49 I C 2.776 178.891 176.117 -0.003 0.000 1.100 49 I CA 1.283 62.569 61.300 -0.022 0.000 1.374 49 I CB -0.145 37.841 38.000 -0.024 0.000 1.057 49 I HN 0.276 nan 8.210 nan 0.000 0.413 50 R N 0.103 120.605 120.500 0.004 0.000 2.062 50 R HA -0.176 4.164 4.340 -0.000 0.000 0.229 50 R C 2.217 178.546 176.300 0.049 0.000 1.128 50 R CA 1.494 57.610 56.100 0.026 0.000 0.960 50 R CB -0.394 29.925 30.300 0.032 0.000 0.855 50 R HN 0.354 nan 8.270 nan 0.000 0.432 51 E N 1.259 121.498 120.200 0.064 0.000 2.049 51 E HA -0.240 4.110 4.350 -0.000 0.000 0.198 51 E C 1.782 178.421 176.600 0.065 0.000 1.007 51 E CA 1.653 58.122 56.400 0.114 0.000 0.809 51 E CB -0.149 29.638 29.700 0.146 0.000 0.749 51 E HN 0.259 nan 8.360 nan 0.000 0.450 52 I N 1.014 121.601 120.570 0.027 0.000 2.133 52 I HA -0.284 3.886 4.170 -0.000 0.000 0.238 52 I C 2.788 178.895 176.117 -0.017 0.000 1.074 52 I CA 1.507 62.800 61.300 -0.012 0.000 1.342 52 I CB -0.471 37.513 38.000 -0.026 0.000 1.053 52 I HN 0.260 nan 8.210 nan 0.000 0.404 53 S N 1.214 116.911 115.700 -0.004 0.000 2.383 53 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 53 S C 1.989 176.584 174.600 -0.007 0.000 1.030 53 S CA 1.150 59.349 58.200 -0.003 0.000 1.002 53 S CB -0.979 62.223 63.200 0.004 0.000 0.829 53 S HN 0.394 nan 8.310 nan 0.000 0.467 54 L N -0.190 121.032 121.223 -0.003 0.000 2.072 54 L HA 0.075 4.415 4.340 -0.000 0.000 0.205 54 L C 2.560 179.376 176.870 -0.090 0.000 1.079 54 L CA 0.626 55.459 54.840 -0.012 0.000 0.752 54 L CB -0.543 41.544 42.059 0.047 0.000 0.906 54 L HN 0.283 nan 8.230 nan 0.000 0.436 55 L N 0.165 121.311 121.223 -0.128 0.000 2.201 55 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 55 L C 2.285 179.083 176.870 -0.119 0.000 1.105 55 L CA 1.641 56.356 54.840 -0.208 0.000 0.775 55 L CB -0.526 41.443 42.059 -0.150 0.000 0.913 55 L HN 0.129 nan 8.230 nan 0.000 0.440 56 K N -0.785 119.574 120.400 -0.068 0.000 2.439 56 K HA -0.068 4.252 4.320 -0.000 0.000 0.197 56 K C 1.502 178.095 176.600 -0.012 0.000 1.041 56 K CA 0.772 57.035 56.287 -0.040 0.000 0.970 56 K CB 0.039 32.524 32.500 -0.025 0.000 0.773 56 K HN 0.441 nan 8.250 nan 0.000 0.479 57 E N 0.453 120.649 120.200 -0.007 0.000 2.400 57 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 57 E C 0.093 176.734 176.600 0.069 0.000 1.012 57 E CA 0.238 56.664 56.400 0.043 0.000 0.875 57 E CB 0.330 30.063 29.700 0.055 0.000 0.859 57 E HN 0.208 nan 8.360 nan 0.000 0.498 58 L N 3.558 124.789 121.223 0.013 0.000 2.475 58 L HA 0.189 4.529 4.340 -0.000 0.000 0.253 58 L C -0.007 176.849 176.870 -0.023 0.000 1.137 58 L CA -0.574 54.308 54.840 0.070 0.000 1.058 58 L CB -0.266 41.743 42.059 -0.082 0.000 1.382 58 L HN 0.040 nan 8.230 nan 0.000 0.416 59 N N 1.944 120.634 118.700 -0.016 0.000 2.457 59 N HA 0.213 4.953 4.740 -0.000 0.000 0.250 59 N C -1.130 174.148 175.510 -0.387 0.000 0.982 59 N CA -0.283 52.684 53.050 -0.137 0.000 0.941 59 N CB 1.393 39.844 38.487 -0.060 0.000 1.120 59 N HN 0.476 nan 8.380 nan 0.000 0.505 60 H N 2.411 121.175 119.070 -0.509 0.000 3.085 60 H HA 0.297 4.853 4.556 -0.000 0.000 0.356 60 H C -2.213 172.911 175.328 -0.340 0.000 1.178 60 H CA -0.971 54.674 56.048 -0.671 0.000 1.214 60 H CB 2.095 31.168 29.762 -1.149 0.000 1.881 60 H HN 0.313 nan 8.280 nan 0.000 0.538 61 P HA -0.063 nan 4.420 nan 0.000 0.228 61 P C -0.348 176.844 177.300 -0.179 0.000 1.151 61 P CA 1.058 63.929 63.100 -0.382 0.000 0.770 61 P CB 0.273 31.737 31.700 -0.394 0.000 0.786 62 N N -0.758 117.951 118.700 0.014 0.000 2.282 62 N HA 0.262 5.002 4.740 -0.000 0.000 0.240 62 N C -0.164 175.413 175.510 0.111 0.000 1.182 62 N CA -0.137 52.974 53.050 0.102 0.000 0.874 62 N CB 0.438 39.002 38.487 0.128 0.000 1.126 62 N HN 0.124 nan 8.380 nan 0.000 0.516 63 I N 0.987 121.614 120.570 0.095 0.000 2.447 63 I HA 0.263 4.433 4.170 -0.000 0.000 0.287 63 I C -0.209 175.937 176.117 0.048 0.000 1.023 63 I CA -1.176 60.178 61.300 0.091 0.000 1.083 63 I CB 2.139 40.174 38.000 0.058 0.000 1.245 63 I HN -0.226 nan 8.210 nan 0.000 0.434 64 V N 6.262 126.222 119.914 0.076 0.000 2.509 64 V HA -0.066 4.054 4.120 -0.000 0.000 0.297 64 V C 0.644 176.810 176.094 0.120 0.000 1.014 64 V CA 0.165 62.504 62.300 0.066 0.000 1.127 64 V CB 0.165 32.001 31.823 0.021 0.000 0.925 64 V HN 0.660 nan 8.190 nan 0.000 0.480 65 K N 4.462 124.926 120.400 0.106 0.000 2.297 65 K HA 0.324 4.644 4.320 -0.000 0.000 0.286 65 K C -0.498 176.190 176.600 0.146 0.000 1.053 65 K CA -0.791 55.546 56.287 0.083 0.000 0.940 65 K CB 0.810 33.326 32.500 0.027 0.000 1.019 65 K HN 0.536 nan 8.250 nan 0.000 0.475 66 L N 6.759 128.011 121.223 0.049 0.000 2.325 66 L HA 0.132 4.472 4.340 -0.000 0.000 0.284 66 L C 0.307 177.101 176.870 -0.127 0.000 1.089 66 L CA 0.415 55.159 54.840 -0.160 0.000 0.836 66 L CB 0.458 42.381 42.059 -0.227 0.000 1.184 66 L HN 0.820 nan 8.230 nan 0.000 0.444 67 L N 2.924 124.070 121.223 -0.129 0.000 2.209 67 L HA 0.285 4.625 4.340 -0.000 0.000 0.207 67 L C 0.067 176.899 176.870 -0.063 0.000 1.094 67 L CA 0.381 55.187 54.840 -0.056 0.000 0.790 67 L CB -0.124 41.935 42.059 0.000 0.000 0.932 67 L HN 0.639 nan 8.230 nan 0.000 0.447 68 D N -2.048 118.276 120.400 -0.127 0.000 2.720 68 D HA 0.301 4.941 4.640 -0.000 0.000 0.239 68 D C -1.503 174.699 176.300 -0.164 0.000 1.218 68 D CA -0.189 53.755 54.000 -0.093 0.000 0.748 68 D CB 2.541 43.337 40.800 -0.007 0.000 1.387 68 D HN -0.369 nan 8.370 nan 0.000 0.438 69 V N 2.854 122.687 119.914 -0.136 0.000 2.444 69 V HA 0.534 4.654 4.120 -0.000 0.000 0.294 69 V C 0.089 176.035 176.094 -0.247 0.000 1.022 69 V CA -0.571 61.595 62.300 -0.224 0.000 0.850 69 V CB 1.387 33.060 31.823 -0.250 0.000 0.992 69 V HN 0.419 nan 8.190 nan 0.000 0.426 70 I N 5.351 125.802 120.570 -0.199 0.000 2.339 70 I HA 0.446 4.616 4.170 -0.000 0.000 0.290 70 I C 0.327 176.362 176.117 -0.137 0.000 0.994 70 I CA -0.323 60.920 61.300 -0.096 0.000 1.191 70 I CB 0.827 38.836 38.000 0.016 0.000 1.343 70 I HN 0.609 nan 8.210 nan 0.000 0.458 71 H N 4.149 123.262 119.070 0.072 0.000 2.530 71 H HA 0.675 5.231 4.556 -0.000 0.000 0.342 71 H C -0.459 174.914 175.328 0.076 0.000 1.312 71 H CA -0.575 55.510 56.048 0.061 0.000 1.376 71 H CB 2.117 31.897 29.762 0.031 0.000 1.692 71 H HN 0.431 nan 8.280 nan 0.000 0.622 72 T N 0.549 115.231 114.554 0.213 0.000 3.248 72 T HA -0.033 4.317 4.350 -0.000 0.000 0.400 72 T C 0.438 175.200 174.700 0.103 0.000 1.758 72 T CA -0.694 61.486 62.100 0.134 0.000 1.080 72 T CB 1.019 69.974 68.868 0.145 0.000 1.694 72 T HN 0.559 nan 8.240 nan 0.000 0.483 73 E N 1.605 121.847 120.200 0.071 0.000 2.347 73 E HA -0.076 4.274 4.350 -0.000 0.000 0.196 73 E C 1.639 178.266 176.600 0.045 0.000 1.008 73 E CA 0.944 57.374 56.400 0.051 0.000 0.852 73 E CB 0.011 29.733 29.700 0.036 0.000 0.783 73 E HN 0.648 nan 8.360 nan 0.000 0.505 74 N N 0.499 119.229 118.700 0.050 0.000 2.439 74 N HA 0.008 4.748 4.740 -0.000 0.000 0.176 74 N C 0.624 176.149 175.510 0.026 0.000 1.029 74 N CA 0.310 53.383 53.050 0.039 0.000 0.886 74 N CB 0.681 39.194 38.487 0.043 0.000 1.057 74 N HN -0.026 nan 8.380 nan 0.000 0.437 75 K N -0.152 120.269 120.400 0.035 0.000 2.482 75 K HA 0.468 4.788 4.320 -0.000 0.000 0.257 75 K C -1.753 174.831 176.600 -0.026 0.000 0.969 75 K CA -0.788 55.482 56.287 -0.029 0.000 0.842 75 K CB 2.636 35.091 32.500 -0.075 0.000 1.359 75 K HN -0.110 nan 8.250 nan 0.000 0.441 76 L N 2.264 123.405 121.223 -0.137 0.000 2.376 76 L HA 0.424 4.764 4.340 -0.000 0.000 0.275 76 L C -1.809 174.926 176.870 -0.226 0.000 0.987 76 L CA -0.376 54.387 54.840 -0.128 0.000 0.828 76 L CB 0.920 42.915 42.059 -0.107 0.000 1.249 76 L HN 0.487 nan 8.230 nan 0.000 0.409 77 Y N 5.192 125.417 120.300 -0.125 0.000 2.328 77 Y HA 0.551 5.101 4.550 -0.000 0.000 0.337 77 Y C -0.397 175.388 175.900 -0.192 0.000 0.966 77 Y CA -0.517 57.510 58.100 -0.121 0.000 1.136 77 Y CB 1.607 39.992 38.460 -0.125 0.000 1.170 77 Y HN 0.345 nan 8.280 nan 0.000 0.470 78 L N 5.095 126.290 121.223 -0.046 0.000 2.282 78 L HA 0.533 4.873 4.340 -0.000 0.000 0.288 78 L C -0.799 175.888 176.870 -0.306 0.000 1.033 78 L CA -1.103 53.581 54.840 -0.259 0.000 0.807 78 L CB 1.238 43.098 42.059 -0.332 0.000 1.209 78 L HN 0.296 nan 8.230 nan 0.000 0.423 79 V N 3.885 123.556 119.914 -0.405 0.000 2.328 79 V HA 0.386 4.506 4.120 -0.000 0.000 0.278 79 V C -0.238 175.655 176.094 -0.335 0.000 1.021 79 V CA -0.310 61.800 62.300 -0.316 0.000 0.838 79 V CB 0.818 32.468 31.823 -0.289 0.000 0.999 79 V HN 0.397 nan 8.190 nan 0.000 0.447 80 F N 1.662 121.603 119.950 -0.016 0.000 2.470 80 F HA 0.429 4.956 4.527 -0.000 0.000 0.329 80 F C 0.778 176.604 175.800 0.044 0.000 1.072 80 F CA -0.789 57.220 58.000 0.015 0.000 0.989 80 F CB 1.234 40.250 39.000 0.027 0.000 1.193 80 F HN 0.516 nan 8.300 nan 0.000 0.481 81 E N 2.095 122.446 120.200 0.253 0.000 2.481 81 E HA -0.076 4.274 4.350 -0.000 0.000 0.263 81 E C -1.406 175.311 176.600 0.193 0.000 0.992 81 E CA -0.107 56.402 56.400 0.180 0.000 0.938 81 E CB 0.511 30.280 29.700 0.115 0.000 0.933 81 E HN 0.479 nan 8.360 nan 0.000 0.453 82 F N 4.849 124.804 119.950 0.008 0.000 2.408 82 F HA 0.435 4.962 4.527 -0.000 0.000 0.344 82 F C -1.279 174.432 175.800 -0.149 0.000 1.112 82 F CA -0.654 57.307 58.000 -0.064 0.000 1.096 82 F CB 0.645 39.594 39.000 -0.085 0.000 1.129 82 F HN 0.372 nan 8.300 nan 0.000 0.486 83 L N 5.973 126.572 121.223 -1.040 0.000 2.370 83 L HA 0.357 4.697 4.340 -0.000 0.000 0.266 83 L C 0.950 177.126 176.870 -1.158 0.000 1.002 83 L CA -0.552 53.794 54.840 -0.823 0.000 0.818 83 L CB 2.018 43.849 42.059 -0.379 0.000 1.325 83 L HN 0.636 nan 8.230 nan 0.000 0.418 84 H N 0.526 119.281 119.070 -0.525 0.000 2.372 84 H HA 0.036 4.592 4.556 -0.000 0.000 0.301 84 H C -0.240 174.975 175.328 -0.189 0.000 1.065 84 H CA 0.936 56.797 56.048 -0.312 0.000 1.364 84 H CB 0.537 30.261 29.762 -0.063 0.000 1.406 84 H HN 0.630 nan 8.280 nan 0.000 0.521 85 Q N 1.239 121.004 119.800 -0.058 0.000 2.687 85 Q HA 0.290 4.630 4.340 -0.000 0.000 0.305 85 Q C -1.476 174.467 176.000 -0.094 0.000 1.006 85 Q CA -1.079 54.694 55.803 -0.051 0.000 0.763 85 Q CB 1.764 30.526 28.738 0.039 0.000 1.506 85 Q HN 0.055 nan 8.270 nan 0.000 0.459 86 D N -0.124 120.239 120.400 -0.061 0.000 2.388 86 D HA 0.152 4.792 4.640 -0.000 0.000 0.254 86 D C 0.463 176.748 176.300 -0.024 0.000 1.111 86 D CA -0.812 53.143 54.000 -0.075 0.000 0.993 86 D CB 0.964 41.723 40.800 -0.069 0.000 1.118 86 D HN 0.508 nan 8.370 nan 0.000 0.502 87 L N 0.191 121.384 121.223 -0.050 0.000 2.109 87 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 87 L C 2.068 179.010 176.870 0.120 0.000 1.086 87 L CA 1.758 56.612 54.840 0.023 0.000 0.760 87 L CB -0.839 41.184 42.059 -0.060 0.000 0.910 87 L HN 0.598 nan 8.230 nan 0.000 0.437 88 K N -0.209 120.227 120.400 0.059 0.000 2.026 88 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 88 K C 2.265 178.911 176.600 0.076 0.000 1.048 88 K CA 1.663 57.992 56.287 0.069 0.000 0.929 88 K CB -0.188 32.339 32.500 0.045 0.000 0.713 88 K HN 0.184 nan 8.250 nan 0.000 0.439 89 K N -0.611 119.834 120.400 0.075 0.000 2.103 89 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 89 K C 2.046 178.714 176.600 0.114 0.000 1.048 89 K CA 1.539 57.872 56.287 0.076 0.000 0.930 89 K CB -0.265 32.275 32.500 0.067 0.000 0.716 89 K HN 0.179 nan 8.250 nan 0.000 0.444 90 F N 1.489 121.445 119.950 0.010 0.000 2.134 90 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 90 F C 2.024 177.841 175.800 0.028 0.000 1.097 90 F CA 1.473 59.487 58.000 0.025 0.000 1.264 90 F CB -0.123 38.905 39.000 0.045 0.000 1.001 90 F HN -0.035 nan 8.300 nan 0.000 0.479 91 M N -0.176 119.404 119.600 -0.033 0.000 2.132 91 M HA -0.186 4.294 4.480 -0.000 0.000 0.263 91 M C 1.643 177.873 176.300 -0.117 0.000 1.065 91 M CA 1.617 56.847 55.300 -0.117 0.000 1.122 91 M CB -0.614 32.001 32.600 0.026 0.000 1.365 91 M HN 0.011 nan 8.290 nan 0.000 0.411 92 D N 0.713 121.082 120.400 -0.051 0.000 2.218 92 D HA -0.094 4.546 4.640 -0.000 0.000 0.204 92 D C 1.653 177.911 176.300 -0.071 0.000 0.976 92 D CA 1.390 55.366 54.000 -0.040 0.000 0.853 92 D CB -0.058 40.739 40.800 -0.004 0.000 0.939 92 D HN 0.363 nan 8.370 nan 0.000 0.481 93 A N -0.357 122.396 122.820 -0.111 0.000 2.267 93 A HA 0.134 4.454 4.320 -0.000 0.000 0.213 93 A C 1.878 179.338 177.584 -0.208 0.000 1.192 93 A CA 0.086 52.051 52.037 -0.119 0.000 0.851 93 A CB 0.370 19.329 19.000 -0.068 0.000 0.881 93 A HN 0.010 nan 8.150 nan 0.000 0.494 94 S N -0.243 115.267 115.700 -0.317 0.000 2.572 94 S HA 0.324 4.794 4.470 -0.000 0.000 0.228 94 S C 1.633 176.119 174.600 -0.190 0.000 0.963 94 S CA 0.366 58.365 58.200 -0.335 0.000 0.939 94 S CB 0.258 63.124 63.200 -0.556 0.000 0.804 94 S HN 0.676 nan 8.310 nan 0.000 0.480 95 A N 0.723 123.461 122.820 -0.136 0.000 2.216 95 A HA 0.152 4.472 4.320 -0.000 0.000 0.214 95 A C 1.729 179.272 177.584 -0.069 0.000 1.160 95 A CA 0.863 52.846 52.037 -0.088 0.000 0.725 95 A CB -0.277 18.685 19.000 -0.063 0.000 0.784 95 A HN 0.503 nan 8.150 nan 0.000 0.472 96 L N -1.461 119.720 121.223 -0.070 0.000 2.388 96 L HA 0.000 4.340 4.340 -0.000 0.000 0.209 96 L C 2.616 179.457 176.870 -0.049 0.000 1.061 96 L CA 1.487 56.296 54.840 -0.051 0.000 0.834 96 L CB 0.135 42.170 42.059 -0.040 0.000 1.029 96 L HN 0.511 nan 8.230 nan 0.000 0.473 97 T N -3.342 111.175 114.554 -0.060 0.000 3.034 97 T HA 0.462 4.812 4.350 -0.000 0.000 0.248 97 T C 0.966 175.634 174.700 -0.054 0.000 1.040 97 T CA 0.321 62.391 62.100 -0.049 0.000 1.107 97 T CB 0.476 69.318 68.868 -0.044 0.000 0.932 97 T HN 0.362 nan 8.240 nan 0.000 0.474 98 G N 1.318 110.069 108.800 -0.081 0.000 2.712 98 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.683 98 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.683 98 G C -0.909 173.941 174.900 -0.083 0.000 1.320 98 G CA -0.727 44.329 45.100 -0.074 0.000 0.847 98 G HN 0.574 nan 8.290 nan 0.000 0.553 99 I N 2.295 122.840 120.570 -0.042 0.000 2.315 99 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 99 I C -1.641 174.496 176.117 0.033 0.000 1.006 99 I CA -1.925 59.380 61.300 0.008 0.000 1.265 99 I CB 1.631 39.697 38.000 0.109 0.000 1.387 99 I HN 0.292 nan 8.210 nan 0.000 0.475 100 P HA 0.008 nan 4.420 nan 0.000 0.268 100 P C 0.904 178.226 177.300 0.037 0.000 1.205 100 P CA -0.283 62.832 63.100 0.026 0.000 0.771 100 P CB 1.108 32.821 31.700 0.023 0.000 0.858 101 L N 4.352 125.605 121.223 0.049 0.000 2.081 101 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 101 L C -0.607 176.281 176.870 0.030 0.000 1.080 101 L CA 2.421 57.308 54.840 0.077 0.000 0.754 101 L CB -1.693 40.413 42.059 0.080 0.000 0.893 101 L HN 0.357 nan 8.230 nan 0.000 0.433 102 P HA -0.219 nan 4.420 nan 0.000 0.215 102 P C 1.863 179.115 177.300 -0.080 0.000 1.153 102 P CA 1.231 64.298 63.100 -0.056 0.000 0.853 102 P CB -0.089 31.583 31.700 -0.046 0.000 0.788 103 L N -0.467 120.697 121.223 -0.099 0.000 2.072 103 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 103 L C 2.600 179.316 176.870 -0.257 0.000 1.079 103 L CA 1.380 56.063 54.840 -0.261 0.000 0.752 103 L CB -1.318 40.587 42.059 -0.257 0.000 0.906 103 L HN -0.188 nan 8.230 nan 0.000 0.436 104 I N -0.630 119.934 120.570 -0.010 0.000 2.208 104 I HA -0.355 3.815 4.170 -0.000 0.000 0.245 104 I C 2.528 178.779 176.117 0.223 0.000 1.097 104 I CA 1.476 62.880 61.300 0.173 0.000 1.363 104 I CB -0.321 37.844 38.000 0.275 0.000 1.051 104 I HN 0.278 nan 8.210 nan 0.000 0.413 105 K N 0.243 120.738 120.400 0.159 0.000 2.057 105 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 105 K C 2.382 179.119 176.600 0.229 0.000 1.050 105 K CA 1.620 58.000 56.287 0.155 0.000 0.935 105 K CB -0.083 32.305 32.500 -0.188 0.000 0.715 105 K HN 0.132 nan 8.250 nan 0.000 0.439 106 S N -0.516 115.232 115.700 0.080 0.000 2.368 106 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 106 S C 1.873 176.614 174.600 0.234 0.000 1.030 106 S CA 0.950 59.204 58.200 0.090 0.000 0.999 106 S CB -0.278 62.893 63.200 -0.048 0.000 0.844 106 S HN 0.331 nan 8.310 nan 0.000 0.459 107 Y N 1.033 121.389 120.300 0.093 0.000 2.184 107 Y HA 0.068 4.618 4.550 -0.000 0.000 0.290 107 Y C 2.305 178.241 175.900 0.060 0.000 1.129 107 Y CA 0.382 58.514 58.100 0.053 0.000 1.144 107 Y CB -1.298 37.189 38.460 0.045 0.000 0.995 107 Y HN 0.269 nan 8.280 nan 0.000 0.513 108 L N -0.671 120.725 121.223 0.288 0.000 2.013 108 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 108 L C 2.272 179.207 176.870 0.108 0.000 1.073 108 L CA 1.712 56.663 54.840 0.184 0.000 0.753 108 L CB -1.332 40.840 42.059 0.189 0.000 0.890 108 L HN 0.163 nan 8.230 nan 0.000 0.432 109 F N -0.182 119.716 119.950 -0.088 0.000 2.171 109 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 109 F C 2.512 178.176 175.800 -0.226 0.000 1.090 109 F CA 1.727 59.441 58.000 -0.476 0.000 1.293 109 F CB -0.202 38.492 39.000 -0.510 0.000 1.013 109 F HN 0.247 nan 8.300 nan 0.000 0.486 110 Q N -0.067 119.736 119.800 0.005 0.000 2.079 110 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 110 Q C 2.361 178.309 176.000 -0.086 0.000 0.974 110 Q CA 1.734 57.520 55.803 -0.028 0.000 0.840 110 Q CB -0.318 28.463 28.738 0.072 0.000 0.898 110 Q HN 0.444 nan 8.270 nan 0.000 0.430 111 L N 0.385 121.563 121.223 -0.075 0.000 2.046 111 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 111 L C 2.316 179.099 176.870 -0.145 0.000 1.077 111 L CA 1.018 55.796 54.840 -0.104 0.000 0.747 111 L CB -0.408 41.601 42.059 -0.083 0.000 0.896 111 L HN 0.240 nan 8.230 nan 0.000 0.432 112 L N -0.936 120.178 121.223 -0.182 0.000 2.083 112 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 112 L C 2.703 179.422 176.870 -0.251 0.000 1.083 112 L CA 1.163 55.878 54.840 -0.209 0.000 0.752 112 L CB -0.416 41.496 42.059 -0.246 0.000 0.899 112 L HN 0.336 nan 8.230 nan 0.000 0.433 113 Q N -0.452 119.163 119.800 -0.308 0.000 2.050 113 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 113 Q C 2.308 178.152 176.000 -0.259 0.000 0.980 113 Q CA 1.584 57.252 55.803 -0.226 0.000 0.840 113 Q CB -0.411 28.247 28.738 -0.133 0.000 0.898 113 Q HN 0.608 nan 8.270 nan 0.000 0.424 114 G N 0.761 109.424 108.800 -0.228 0.000 2.421 114 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 114 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 114 G C 1.332 176.102 174.900 -0.217 0.000 1.171 114 G CA 0.552 45.467 45.100 -0.307 0.000 0.775 114 G HN 0.206 nan 8.290 nan 0.000 0.543 115 L N 1.271 122.371 121.223 -0.205 0.000 2.083 115 L HA 0.137 4.477 4.340 -0.000 0.000 0.209 115 L C 3.096 179.746 176.870 -0.366 0.000 1.083 115 L CA 1.945 56.606 54.840 -0.298 0.000 0.752 115 L CB -0.612 41.287 42.059 -0.266 0.000 0.899 115 L HN 0.255 nan 8.230 nan 0.000 0.433 116 A N -1.689 121.014 122.820 -0.195 0.000 1.968 116 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 116 A C 2.234 179.810 177.584 -0.013 0.000 1.169 116 A CA 1.375 53.368 52.037 -0.074 0.000 0.638 116 A CB -0.953 18.026 19.000 -0.035 0.000 0.812 116 A HN 0.457 nan 8.150 nan 0.000 0.446 117 F N 0.483 120.297 119.950 -0.227 0.000 2.102 117 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 117 F C 2.525 178.285 175.800 -0.067 0.000 1.105 117 F CA 1.846 59.724 58.000 -0.204 0.000 1.239 117 F CB -0.493 38.163 39.000 -0.574 0.000 0.991 117 F HN 0.322 nan 8.300 nan 0.000 0.474 118 C N -0.052 119.290 119.300 0.071 0.000 2.413 118 C HA -0.249 4.211 4.460 -0.000 0.000 0.277 118 C C 2.640 177.785 174.990 0.259 0.000 1.228 118 C CA 1.713 60.823 59.018 0.154 0.000 1.731 118 C CB -1.866 26.000 27.740 0.210 0.000 2.042 118 C HN 0.547 nan 8.230 nan 0.000 0.468 119 H N 0.697 119.892 119.070 0.209 0.000 2.421 119 H HA -0.113 4.443 4.556 -0.000 0.000 0.298 119 H C 2.395 177.842 175.328 0.199 0.000 1.087 119 H CA 1.423 57.650 56.048 0.298 0.000 1.330 119 H CB -0.087 29.813 29.762 0.230 0.000 1.388 119 H HN 0.610 nan 8.280 nan 0.000 0.526 120 S N 0.156 115.973 115.700 0.196 0.000 2.561 120 S HA -0.090 4.380 4.470 -0.000 0.000 0.225 120 S C 0.762 175.277 174.600 -0.143 0.000 0.977 120 S CA 0.482 58.702 58.200 0.033 0.000 0.926 120 S CB -0.083 63.113 63.200 -0.007 0.000 0.769 120 S HN 0.450 nan 8.310 nan 0.000 0.533 121 H N 1.769 120.725 119.070 -0.189 0.000 2.469 121 H HA 0.383 4.939 4.556 -0.000 0.000 0.286 121 H C 0.359 175.576 175.328 -0.186 0.000 1.106 121 H CA -0.091 55.824 56.048 -0.221 0.000 1.055 121 H CB 0.089 29.675 29.762 -0.294 0.000 1.618 121 H HN 0.492 nan 8.280 nan 0.000 0.559 122 R N -1.462 118.911 120.500 -0.213 0.000 3.387 122 R HA -0.152 4.188 4.340 -0.000 0.000 0.254 122 R C -1.518 174.582 176.300 -0.335 0.000 1.006 122 R CA 0.508 56.156 56.100 -0.752 0.000 0.677 122 R CB -3.212 26.566 30.300 -0.871 0.000 1.063 122 R HN 0.110 nan 8.270 nan 0.000 0.453 123 V N 1.152 121.220 119.914 0.256 0.000 2.540 123 V HA 0.475 4.595 4.120 -0.000 0.000 0.302 123 V C 0.499 176.978 176.094 0.642 0.000 1.035 123 V CA -0.903 61.644 62.300 0.410 0.000 0.873 123 V CB 1.896 33.914 31.823 0.324 0.000 0.992 123 V HN 0.321 nan 8.190 nan 0.000 0.428 124 L N 4.074 125.608 121.223 0.518 0.000 2.289 124 L HA 0.464 4.804 4.340 -0.000 0.000 0.285 124 L C 1.327 178.365 176.870 0.280 0.000 1.049 124 L CA -0.588 54.473 54.840 0.369 0.000 0.804 124 L CB 1.244 43.434 42.059 0.218 0.000 1.195 124 L HN 0.777 nan 8.230 nan 0.000 0.428 125 H N 4.712 123.863 119.070 0.134 0.000 2.294 125 H HA 0.031 4.587 4.556 -0.000 0.000 0.306 125 H C 0.576 175.862 175.328 -0.070 0.000 1.065 125 H CA 1.323 57.314 56.048 -0.094 0.000 1.343 125 H CB 0.551 30.159 29.762 -0.257 0.000 1.396 125 H HN 0.606 nan 8.280 nan 0.000 0.506 126 R N -0.023 120.579 120.500 0.169 0.000 3.872 126 R HA -0.168 4.172 4.340 -0.000 0.000 0.341 126 R C -0.796 175.556 176.300 0.087 0.000 1.172 126 R CA 0.947 57.102 56.100 0.092 0.000 0.901 126 R CB -1.712 28.617 30.300 0.049 0.000 1.422 126 R HN 0.349 nan 8.270 nan 0.000 0.523 127 D N 0.030 120.584 120.400 0.258 0.000 3.484 127 D HA 0.188 4.828 4.640 -0.000 0.000 0.315 127 D C -0.636 175.739 176.300 0.125 0.000 1.516 127 D CA -0.200 53.892 54.000 0.153 0.000 0.755 127 D CB 0.365 41.187 40.800 0.037 0.000 1.306 127 D HN 0.107 nan 8.370 nan 0.000 0.615 128 L N 1.915 123.125 121.223 -0.021 0.000 2.410 128 L HA 0.328 4.668 4.340 -0.000 0.000 0.273 128 L C 0.524 177.195 176.870 -0.331 0.000 1.144 128 L CA 0.460 55.135 54.840 -0.276 0.000 0.863 128 L CB 0.313 42.219 42.059 -0.255 0.000 1.140 128 L HN 0.103 nan 8.230 nan 0.000 0.463 129 K N 2.408 122.543 120.400 -0.443 0.000 2.625 129 K HA 0.382 4.702 4.320 -0.000 0.000 0.284 129 K C -2.846 173.502 176.600 -0.421 0.000 0.984 129 K CA -1.478 54.349 56.287 -0.767 0.000 0.865 129 K CB 1.492 33.589 32.500 -0.671 0.000 1.468 129 K HN -0.093 nan 8.250 nan 0.000 0.407 130 P HA -0.124 nan 4.420 nan 0.000 0.222 130 P C 0.612 177.841 177.300 -0.119 0.000 1.147 130 P CA 1.118 64.125 63.100 -0.154 0.000 0.790 130 P CB 0.196 31.873 31.700 -0.038 0.000 0.780 131 Q N -0.781 118.950 119.800 -0.114 0.000 2.224 131 Q HA -0.065 4.274 4.340 -0.000 0.000 0.203 131 Q C 1.261 177.193 176.000 -0.113 0.000 0.970 131 Q CA 1.035 56.783 55.803 -0.090 0.000 0.865 131 Q CB -0.717 27.976 28.738 -0.075 0.000 0.922 131 Q HN 0.248 nan 8.270 nan 0.000 0.445 132 N N -0.247 118.369 118.700 -0.141 0.000 2.314 132 N HA 0.114 4.854 4.740 -0.000 0.000 0.200 132 N C -0.815 174.594 175.510 -0.168 0.000 1.135 132 N CA 0.296 53.264 53.050 -0.136 0.000 0.835 132 N CB 0.477 38.903 38.487 -0.103 0.000 0.989 132 N HN 0.205 nan 8.380 nan 0.000 0.478 133 L N 1.281 122.396 121.223 -0.179 0.000 2.316 133 L HA 0.457 4.797 4.340 -0.000 0.000 0.280 133 L C -0.400 176.348 176.870 -0.204 0.000 1.006 133 L CA -0.470 54.248 54.840 -0.203 0.000 0.836 133 L CB 1.520 43.444 42.059 -0.227 0.000 1.221 133 L HN -0.228 nan 8.230 nan 0.000 0.418 134 L N 5.024 126.127 121.223 -0.199 0.000 2.343 134 L HA 0.641 4.981 4.340 -0.000 0.000 0.275 134 L C -0.124 176.606 176.870 -0.233 0.000 1.056 134 L CA -0.736 53.981 54.840 -0.205 0.000 0.804 134 L CB 1.860 43.798 42.059 -0.202 0.000 1.203 134 L HN 0.546 nan 8.230 nan 0.000 0.440 135 I N -0.468 119.969 120.570 -0.223 0.000 2.608 135 I HA 0.580 4.750 4.170 -0.000 0.000 0.295 135 I C -0.921 175.135 176.117 -0.102 0.000 1.049 135 I CA -0.746 60.423 61.300 -0.219 0.000 1.063 135 I CB 2.046 39.852 38.000 -0.324 0.000 1.248 135 I HN 0.602 nan 8.210 nan 0.000 0.424 136 N N 1.893 120.572 118.700 -0.035 0.000 2.741 136 N HA 0.352 5.092 4.740 -0.000 0.000 0.310 136 N C 0.634 176.146 175.510 0.004 0.000 1.295 136 N CA -0.158 52.951 53.050 0.098 0.000 0.893 136 N CB 0.559 39.125 38.487 0.133 0.000 1.247 136 N HN 0.723 nan 8.380 nan 0.000 0.596 137 T N -3.783 110.725 114.554 -0.077 0.000 3.160 137 T HA 0.087 4.437 4.350 -0.000 0.000 0.257 137 T C 0.516 175.189 174.700 -0.046 0.000 1.147 137 T CA 0.569 62.592 62.100 -0.129 0.000 1.064 137 T CB -0.213 68.501 68.868 -0.256 0.000 0.949 137 T HN 0.462 nan 8.240 nan 0.000 0.526 138 E N 0.913 121.107 120.200 -0.009 0.000 2.474 138 E HA 0.228 4.578 4.350 -0.000 0.000 0.194 138 E C 1.679 178.287 176.600 0.015 0.000 1.041 138 E CA 0.554 56.957 56.400 0.005 0.000 0.874 138 E CB 0.128 29.838 29.700 0.015 0.000 0.914 138 E HN 0.714 nan 8.360 nan 0.000 0.498 139 G N 1.205 110.020 108.800 0.025 0.000 2.157 139 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.239 139 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.239 139 G C 0.527 175.510 174.900 0.138 0.000 0.982 139 G CA 0.171 45.311 45.100 0.068 0.000 0.650 139 G HN 0.489 nan 8.290 nan 0.000 0.527 140 A N -0.263 122.598 122.820 0.069 0.000 2.407 140 A HA 0.734 5.054 4.320 -0.000 0.000 0.248 140 A C 0.225 177.800 177.584 -0.015 0.000 1.082 140 A CA 0.546 52.608 52.037 0.043 0.000 0.785 140 A CB 0.654 19.655 19.000 0.000 0.000 1.020 140 A HN 1.418 nan 8.150 nan 0.000 0.489 141 I N 0.983 121.507 120.570 -0.076 0.000 2.608 141 I HA 0.549 4.719 4.170 -0.000 0.000 0.295 141 I C -0.895 175.132 176.117 -0.149 0.000 1.049 141 I CA -0.660 60.491 61.300 -0.250 0.000 1.063 141 I CB 1.691 39.347 38.000 -0.574 0.000 1.248 141 I HN 0.706 nan 8.210 nan 0.000 0.424 142 K N 7.519 127.827 120.400 -0.154 0.000 2.508 142 K HA 0.487 4.807 4.320 -0.000 0.000 0.260 142 K C -1.481 175.067 176.600 -0.087 0.000 0.949 142 K CA -0.901 55.335 56.287 -0.085 0.000 0.834 142 K CB 2.402 34.871 32.500 -0.051 0.000 1.365 142 K HN 0.518 nan 8.250 nan 0.000 0.437 143 L N 1.766 122.974 121.223 -0.026 0.000 2.367 143 L HA 0.452 4.792 4.340 -0.000 0.000 0.275 143 L C 0.282 177.228 176.870 0.125 0.000 1.129 143 L CA -0.248 54.577 54.840 -0.024 0.000 0.839 143 L CB 0.782 42.844 42.059 0.004 0.000 1.133 143 L HN 0.791 nan 8.230 nan 0.000 0.453 144 A N 2.031 124.874 122.820 0.038 0.000 2.486 144 A HA 0.564 4.884 4.320 -0.000 0.000 0.289 144 A C -0.629 177.009 177.584 0.091 0.000 1.176 144 A CA -0.446 51.633 52.037 0.070 0.000 0.757 144 A CB 1.295 20.236 19.000 -0.098 0.000 1.337 144 A HN 0.735 nan 8.150 nan 0.000 0.423 145 D N -1.350 119.071 120.400 0.035 0.000 3.508 145 D HA -0.153 4.487 4.640 -0.000 0.000 0.232 145 D C -0.748 175.481 176.300 -0.117 0.000 1.131 145 D CA 0.689 54.685 54.000 -0.006 0.000 1.040 145 D CB -1.068 39.699 40.800 -0.054 0.000 0.879 145 D HN 0.425 nan 8.370 nan 0.000 0.407 146 F N 0.663 120.561 119.950 -0.087 0.000 2.663 146 F HA 0.329 4.856 4.527 -0.000 0.000 0.299 146 F C 2.221 177.952 175.800 -0.115 0.000 1.143 146 F CA 0.283 58.186 58.000 -0.162 0.000 1.387 146 F CB 0.358 39.344 39.000 -0.023 0.000 1.019 146 F HN 0.379 nan 8.300 nan 0.000 0.523 147 G N -0.148 108.654 108.800 0.004 0.000 2.442 147 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 147 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 147 G C 1.450 176.341 174.900 -0.014 0.000 1.141 147 G CA 0.689 45.801 45.100 0.020 0.000 0.763 147 G HN 0.284 nan 8.290 nan 0.000 0.554 148 L N 0.846 122.009 121.223 -0.100 0.000 2.607 148 L HA 0.525 4.865 4.340 -0.000 0.000 0.228 148 L C 1.749 178.577 176.870 -0.071 0.000 1.123 148 L CA -0.345 54.451 54.840 -0.074 0.000 0.890 148 L CB -0.135 41.871 42.059 -0.087 0.000 1.103 148 L HN 0.247 nan 8.230 nan 0.000 0.468 149 A N 0.635 123.404 122.820 -0.084 0.000 2.386 149 A HA 0.556 4.876 4.320 -0.000 0.000 0.246 149 A C 0.381 178.000 177.584 0.057 0.000 1.089 149 A CA -0.113 51.928 52.037 0.006 0.000 0.790 149 A CB 0.225 19.318 19.000 0.155 0.000 1.042 149 A HN 0.434 nan 8.150 nan 0.000 0.497 150 R N -0.787 119.762 120.500 0.082 0.000 2.680 150 R HA 0.647 4.987 4.340 -0.000 0.000 0.269 150 R C -0.817 175.518 176.300 0.058 0.000 1.026 150 R CA -0.041 56.074 56.100 0.025 0.000 0.889 150 R CB 1.203 31.453 30.300 -0.083 0.000 1.241 150 R HN 1.111 nan 8.270 nan 0.000 0.463 151 A N 3.161 125.985 122.820 0.007 0.000 2.404 151 A HA 0.473 4.793 4.320 -0.000 0.000 0.273 151 A C -0.355 177.205 177.584 -0.040 0.000 1.144 151 A CA -0.525 51.503 52.037 -0.015 0.000 0.806 151 A CB -0.453 18.522 19.000 -0.042 0.000 1.080 151 A HN 0.579 nan 8.150 nan 0.000 0.509 152 F N 1.806 121.711 119.950 -0.074 0.000 2.408 152 F HA 0.824 5.351 4.527 -0.000 0.000 0.325 152 F C 0.544 176.380 175.800 0.060 0.000 1.082 152 F CA -0.815 57.162 58.000 -0.040 0.000 1.032 152 F CB 0.772 39.791 39.000 0.030 0.000 1.259 152 F HN 0.599 nan 8.300 nan 0.000 0.503 153 G N 0.477 109.457 108.800 0.301 0.000 2.509 153 G HA2 0.479 4.439 3.960 -0.000 0.000 0.328 153 G HA3 0.479 4.439 3.960 -0.000 0.000 0.328 153 G C -0.078 174.939 174.900 0.195 0.000 1.194 153 G CA -0.785 44.398 45.100 0.138 0.000 0.967 153 G HN 0.710 nan 8.290 nan 0.000 0.488 154 V N 0.900 120.865 119.914 0.085 0.000 2.255 154 V HA 0.021 4.141 4.120 -0.000 0.000 0.243 154 V C -1.071 175.075 176.094 0.087 0.000 1.038 154 V CA 1.392 63.755 62.300 0.103 0.000 1.008 154 V CB -0.940 30.909 31.823 0.042 0.000 0.645 154 V HN 0.552 nan 8.190 nan 0.000 0.449 155 P HA 0.222 nan 4.420 nan 0.000 0.276 155 P C -0.324 176.942 177.300 -0.057 0.000 1.264 155 P CA 0.242 63.299 63.100 -0.073 0.000 0.769 155 P CB 0.438 32.066 31.700 -0.121 0.000 0.840 156 V N 2.585 122.467 119.914 -0.053 0.000 3.432 156 V HA 0.278 4.398 4.120 -0.000 0.000 0.304 156 V C 0.657 176.593 176.094 -0.264 0.000 1.107 156 V CA -0.196 62.096 62.300 -0.014 0.000 1.153 156 V CB 0.006 31.830 31.823 0.002 0.000 1.072 156 V HN 0.683 nan 8.190 nan 0.000 0.485 157 R N 0.396 120.663 120.500 -0.388 0.000 3.084 157 R HA 0.600 4.939 4.340 -0.000 0.000 0.234 157 R C -0.342 175.594 176.300 -0.607 0.000 1.433 157 R CA -0.701 55.224 56.100 -0.291 0.000 1.053 157 R CB 0.197 30.430 30.300 -0.112 0.000 1.449 157 R HN 0.597 nan 8.270 nan 0.000 0.505 158 T N 1.462 115.866 114.554 -0.251 0.000 2.867 158 T HA 0.159 4.509 4.350 -0.000 0.000 0.297 158 T C -0.885 173.579 174.700 -0.393 0.000 0.989 158 T CA 0.509 62.407 62.100 -0.336 0.000 1.159 158 T CB -0.198 68.560 68.868 -0.182 0.000 0.928 158 T HN 0.233 nan 8.240 nan 0.000 0.538 162 E N 2.398 122.568 120.200 -0.051 0.000 1.858 162 E HA 0.333 4.683 4.350 -0.000 0.000 0.278 162 E C -0.928 175.612 176.600 -0.100 0.000 1.172 162 E CA 0.127 56.445 56.400 -0.136 0.000 1.127 162 E CB 0.833 30.520 29.700 -0.020 0.000 1.084 162 E HN 0.119 nan 8.360 nan 0.000 0.455 163 V N 1.805 121.617 119.914 -0.170 0.000 2.808 163 V HA 0.389 4.509 4.120 -0.000 0.000 0.308 163 V C -0.981 175.043 176.094 -0.117 0.000 1.099 163 V CA -0.928 61.307 62.300 -0.108 0.000 0.920 163 V CB 2.130 33.913 31.823 -0.068 0.000 1.014 163 V HN 0.306 nan 8.190 nan 0.000 0.425 164 V N 3.221 123.105 119.914 -0.051 0.000 3.424 164 V HA -0.159 3.961 4.120 -0.000 0.000 0.491 164 V C 0.240 176.348 176.094 0.023 0.000 0.682 164 V CA 0.331 62.635 62.300 0.006 0.000 2.038 164 V CB -1.158 30.679 31.823 0.023 0.000 2.479 164 V HN 1.049 nan 8.190 nan 0.000 0.504 165 T N 5.996 120.590 114.554 0.067 0.000 2.933 165 T HA 0.146 4.496 4.350 -0.000 0.000 0.306 165 T C 1.112 175.867 174.700 0.093 0.000 1.045 165 T CA 0.508 62.642 62.100 0.057 0.000 1.143 165 T CB 0.595 69.528 68.868 0.108 0.000 1.003 165 T HN 0.880 nan 8.240 nan 0.000 0.540 166 L N 3.389 124.610 121.223 -0.003 0.000 2.010 166 L HA -0.142 4.197 4.340 -0.000 0.000 0.219 166 L C 1.854 178.834 176.870 0.183 0.000 1.077 166 L CA 2.022 56.893 54.840 0.051 0.000 0.773 166 L CB -0.810 41.268 42.059 0.032 0.000 0.892 166 L HN 0.782 nan 8.230 nan 0.000 0.436 167 W N -1.427 119.799 121.300 -0.124 0.000 2.468 167 W HA -0.136 4.524 4.660 -0.000 0.000 0.262 167 W C 1.796 178.067 176.519 -0.413 0.000 1.241 167 W CA 0.657 57.791 57.345 -0.352 0.000 1.232 167 W CB -0.950 28.100 29.460 -0.683 0.000 1.124 167 W HN 0.306 nan 8.180 nan 0.000 0.597 168 Y N -1.112 119.415 120.300 0.379 0.000 2.557 168 Y HA 0.262 4.812 4.550 -0.000 0.000 0.247 168 Y C 1.188 177.301 175.900 0.354 0.000 1.164 168 Y CA -0.832 57.482 58.100 0.357 0.000 1.218 168 Y CB -0.339 38.258 38.460 0.228 0.000 1.210 168 Y HN -0.332 nan 8.280 nan 0.000 0.529 169 R N 1.839 122.516 120.500 0.295 0.000 2.340 169 R HA 0.595 4.935 4.340 -0.000 0.000 0.300 169 R C 0.052 176.268 176.300 -0.140 0.000 1.069 169 R CA -0.181 55.969 56.100 0.084 0.000 0.984 169 R CB 0.514 30.813 30.300 -0.002 0.000 1.003 169 R HN 0.188 nan 8.270 nan 0.000 0.459 170 A N 5.963 128.564 122.820 -0.365 0.000 2.351 170 A HA 0.302 4.621 4.320 -0.000 0.000 0.257 170 A C -1.672 175.536 177.584 -0.627 0.000 1.087 170 A CA -1.501 49.965 52.037 -0.952 0.000 0.798 170 A CB 0.295 18.961 19.000 -0.556 0.000 1.033 170 A HN 0.758 nan 8.150 nan 0.000 0.488 171 P HA -0.195 nan 4.420 nan 0.000 0.218 171 P C 1.063 178.454 177.300 0.151 0.000 1.149 171 P CA 1.533 64.528 63.100 -0.175 0.000 0.817 171 P CB 0.033 31.760 31.700 0.045 0.000 0.785 172 E N 0.582 120.898 120.200 0.194 0.000 2.204 172 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 172 E C 2.042 178.769 176.600 0.213 0.000 0.990 172 E CA 1.021 57.639 56.400 0.364 0.000 0.821 172 E CB -1.133 28.807 29.700 0.399 0.000 0.750 172 E HN 0.311 nan 8.360 nan 0.000 0.477 173 I N 0.861 121.475 120.570 0.074 0.000 2.277 173 I HA -0.185 3.985 4.170 -0.000 0.000 0.243 173 I C 2.693 178.907 176.117 0.163 0.000 1.094 173 I CA 0.545 61.895 61.300 0.083 0.000 1.393 173 I CB -0.249 37.669 38.000 -0.137 0.000 1.078 173 I HN -0.009 nan 8.210 nan 0.000 0.417 174 L N 0.435 121.689 121.223 0.051 0.000 2.081 174 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 174 L C 2.069 179.016 176.870 0.128 0.000 1.080 174 L CA 1.439 56.312 54.840 0.055 0.000 0.754 174 L CB -0.413 41.611 42.059 -0.058 0.000 0.893 174 L HN 0.290 nan 8.230 nan 0.000 0.433 175 L N -0.187 121.134 121.223 0.163 0.000 2.627 175 L HA 0.168 4.508 4.340 -0.000 0.000 0.232 175 L C 1.213 178.148 176.870 0.108 0.000 1.150 175 L CA 0.116 55.060 54.840 0.173 0.000 0.917 175 L CB -0.592 41.588 42.059 0.200 0.000 1.104 175 L HN 0.416 nan 8.230 nan 0.000 0.445 176 G N 0.455 109.323 108.800 0.114 0.000 2.356 176 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.296 176 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.296 176 G C 0.427 175.323 174.900 -0.007 0.000 1.022 176 G CA 0.313 45.399 45.100 -0.022 0.000 0.961 176 G HN 0.447 nan 8.290 nan 0.000 0.510 177 C N -0.583 118.772 119.300 0.091 0.000 2.702 177 C HA 0.300 4.760 4.460 -0.000 0.000 0.411 177 C C 2.385 177.370 174.990 -0.009 0.000 1.286 177 C CA 0.808 59.865 59.018 0.065 0.000 1.979 177 C CB 0.437 28.286 27.740 0.181 0.000 2.728 177 C HN 0.731 nan 8.230 nan 0.000 0.652 178 K N 1.552 121.850 120.400 -0.170 0.000 2.147 178 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 178 K C -0.564 175.745 176.600 -0.485 0.000 1.049 178 K CA 1.542 57.563 56.287 -0.443 0.000 0.936 178 K CB 0.009 32.047 32.500 -0.770 0.000 0.722 178 K HN 0.743 nan 8.250 nan 0.000 0.446 179 Y N -0.364 119.924 120.300 -0.020 0.000 2.421 179 Y HA 0.267 4.817 4.550 -0.000 0.000 0.339 179 Y C -0.768 175.157 175.900 0.042 0.000 0.996 179 Y CA -1.628 56.411 58.100 -0.103 0.000 1.046 179 Y CB 1.385 39.798 38.460 -0.079 0.000 1.226 179 Y HN -0.013 nan 8.280 nan 0.000 0.445 180 Y N -0.773 119.638 120.300 0.185 0.000 2.609 180 Y HA 0.911 5.461 4.550 -0.000 0.000 0.342 180 Y C -0.474 175.473 175.900 0.077 0.000 1.058 180 Y CA -1.321 56.859 58.100 0.135 0.000 1.055 180 Y CB 1.848 40.387 38.460 0.131 0.000 1.292 180 Y HN 0.508 nan 8.280 nan 0.000 0.476 181 S N -0.904 114.951 115.700 0.257 0.000 3.359 181 S HA 0.280 4.750 4.470 -0.000 0.000 0.323 181 S C 0.929 175.442 174.600 -0.145 0.000 1.143 181 S CA -0.031 58.143 58.200 -0.043 0.000 0.989 181 S CB 0.455 63.575 63.200 -0.132 0.000 1.375 181 S HN 1.058 nan 8.310 nan 0.000 0.728 182 T N 0.734 115.034 114.554 -0.423 0.000 2.849 182 T HA -0.005 4.345 4.350 -0.000 0.000 0.270 182 T C 1.758 176.337 174.700 -0.201 0.000 1.066 182 T CA 1.562 63.298 62.100 -0.607 0.000 1.130 182 T CB -0.878 67.457 68.868 -0.888 0.000 0.864 182 T HN 0.695 nan 8.240 nan 0.000 0.481 183 A N 1.948 124.734 122.820 -0.057 0.000 1.978 183 A HA 0.038 4.358 4.320 -0.000 0.000 0.220 183 A C 2.718 180.382 177.584 0.134 0.000 1.170 183 A CA 1.763 53.839 52.037 0.065 0.000 0.636 183 A CB -1.190 17.849 19.000 0.065 0.000 0.810 183 A HN 0.868 nan 8.150 nan 0.000 0.448 184 V N -1.523 118.449 119.914 0.097 0.000 2.469 184 V HA -0.238 3.881 4.120 -0.000 0.000 0.251 184 V C 1.656 177.856 176.094 0.176 0.000 1.064 184 V CA 2.688 65.048 62.300 0.101 0.000 1.066 184 V CB -0.751 31.046 31.823 -0.044 0.000 0.667 184 V HN 0.437 nan 8.190 nan 0.000 0.461 185 D N 0.330 120.839 120.400 0.183 0.000 2.183 185 D HA -0.001 4.639 4.640 -0.000 0.000 0.203 185 D C 2.209 178.635 176.300 0.211 0.000 0.969 185 D CA 1.327 55.458 54.000 0.218 0.000 0.842 185 D CB -0.052 40.945 40.800 0.328 0.000 0.957 185 D HN 0.442 nan 8.370 nan 0.000 0.484 186 I N 0.462 121.171 120.570 0.232 0.000 2.315 186 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 186 I C 2.366 178.606 176.117 0.205 0.000 1.117 186 I CA 0.667 62.083 61.300 0.193 0.000 1.404 186 I CB -0.925 37.183 38.000 0.179 0.000 1.071 186 I HN 0.266 nan 8.210 nan 0.000 0.419 187 W N 2.349 123.706 121.300 0.095 0.000 2.335 187 W HA -0.241 4.419 4.660 -0.000 0.000 0.311 187 W C 2.565 179.175 176.519 0.152 0.000 1.213 187 W CA 2.003 59.414 57.345 0.110 0.000 1.274 187 W CB -0.397 29.115 29.460 0.087 0.000 1.148 187 W HN 0.113 nan 8.180 nan 0.000 0.498 188 S N 1.360 117.295 115.700 0.391 0.000 2.370 188 S HA -0.222 4.248 4.470 -0.000 0.000 0.226 188 S C 2.004 176.698 174.600 0.156 0.000 1.033 188 S CA 1.492 59.882 58.200 0.316 0.000 1.011 188 S CB -0.911 62.430 63.200 0.234 0.000 0.852 188 S HN 0.283 nan 8.310 nan 0.000 0.457 189 L N 1.089 122.368 121.223 0.093 0.000 2.131 189 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 189 L C 2.616 179.537 176.870 0.085 0.000 1.092 189 L CA 1.220 56.094 54.840 0.057 0.000 0.759 189 L CB -1.173 40.909 42.059 0.037 0.000 0.903 189 L HN 0.466 nan 8.230 nan 0.000 0.435 190 G N -0.602 108.217 108.800 0.032 0.000 2.480 190 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 190 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 190 G C 1.633 176.497 174.900 -0.060 0.000 1.200 190 G CA 1.016 46.103 45.100 -0.021 0.000 0.782 190 G HN 0.442 nan 8.290 nan 0.000 0.554 191 C N 0.425 119.658 119.300 -0.112 0.000 2.398 191 C HA -0.073 4.387 4.460 -0.000 0.000 0.276 191 C C 2.891 177.938 174.990 0.095 0.000 1.222 191 C CA 0.819 59.813 59.018 -0.041 0.000 1.746 191 C CB -1.142 26.706 27.740 0.180 0.000 2.039 191 C HN 0.487 nan 8.230 nan 0.000 0.470 192 I N 0.002 120.678 120.570 0.177 0.000 2.226 192 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 192 I C 2.439 178.664 176.117 0.180 0.000 1.100 192 I CA 1.416 62.806 61.300 0.150 0.000 1.374 192 I CB -0.589 37.439 38.000 0.047 0.000 1.057 192 I HN 0.245 nan 8.210 nan 0.000 0.413 193 F N 2.222 122.165 119.950 -0.013 0.000 2.069 193 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 193 F C 2.493 178.257 175.800 -0.060 0.000 1.113 193 F CA 1.427 59.415 58.000 -0.021 0.000 1.214 193 F CB -1.011 37.952 39.000 -0.062 0.000 0.978 193 F HN 0.058 nan 8.300 nan 0.000 0.474 194 A N -0.105 122.621 122.820 -0.156 0.000 1.908 194 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 194 A C 2.304 179.782 177.584 -0.176 0.000 1.181 194 A CA 1.918 53.759 52.037 -0.328 0.000 0.627 194 A CB -1.111 17.645 19.000 -0.407 0.000 0.818 194 A HN 0.587 nan 8.150 nan 0.000 0.445 195 E N -0.862 119.298 120.200 -0.067 0.000 2.150 195 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 195 E C 2.029 178.650 176.600 0.036 0.000 0.985 195 E CA 0.952 57.343 56.400 -0.016 0.000 0.814 195 E CB -0.181 29.566 29.700 0.077 0.000 0.752 195 E HN 0.650 nan 8.360 nan 0.000 0.466 196 M N 0.037 119.699 119.600 0.103 0.000 2.202 196 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 196 M C 2.153 178.514 176.300 0.103 0.000 1.063 196 M CA 0.983 56.376 55.300 0.154 0.000 1.097 196 M CB 0.079 32.838 32.600 0.264 0.000 1.382 196 M HN 0.111 nan 8.290 nan 0.000 0.413 197 V N -0.350 119.588 119.914 0.040 0.000 2.323 197 V HA -0.192 3.928 4.120 -0.000 0.000 0.244 197 V C 2.392 178.460 176.094 -0.044 0.000 1.041 197 V CA 2.249 64.542 62.300 -0.011 0.000 1.025 197 V CB -0.956 30.796 31.823 -0.119 0.000 0.656 197 V HN 0.621 nan 8.190 nan 0.000 0.451 198 T N -3.667 110.841 114.554 -0.076 0.000 2.990 198 T HA 0.134 4.484 4.350 -0.000 0.000 0.250 198 T C 0.994 175.653 174.700 -0.068 0.000 1.041 198 T CA 0.009 62.056 62.100 -0.088 0.000 1.010 198 T CB 0.017 68.805 68.868 -0.133 0.000 1.003 198 T HN 0.409 nan 8.240 nan 0.000 0.499 199 R N 0.960 121.433 120.500 -0.044 0.000 3.651 199 R HA -0.153 4.186 4.340 -0.000 0.000 0.292 199 R C -0.603 175.673 176.300 -0.040 0.000 1.161 199 R CA 0.932 57.016 56.100 -0.028 0.000 0.787 199 R CB -1.979 28.298 30.300 -0.038 0.000 1.249 199 R HN 0.786 nan 8.270 nan 0.000 0.476 200 R N -1.463 118.994 120.500 -0.072 0.000 2.651 200 R HA 0.736 5.076 4.340 -0.000 0.000 0.278 200 R C -0.511 175.695 176.300 -0.155 0.000 1.010 200 R CA -0.376 55.662 56.100 -0.102 0.000 0.896 200 R CB 1.379 31.600 30.300 -0.132 0.000 1.211 200 R HN 0.083 nan 8.270 nan 0.000 0.456 201 A N 2.434 125.140 122.820 -0.191 0.000 2.587 201 A HA 0.030 4.350 4.320 -0.000 0.000 0.233 201 A C 0.773 178.104 177.584 -0.423 0.000 1.049 201 A CA -0.300 51.556 52.037 -0.301 0.000 0.754 201 A CB 0.124 18.773 19.000 -0.585 0.000 0.977 201 A HN 0.817 nan 8.150 nan 0.000 0.509 202 L N 1.810 122.740 121.223 -0.488 0.000 2.044 202 L HA 0.200 4.540 4.340 -0.000 0.000 0.205 202 L C 0.190 176.568 176.870 -0.820 0.000 1.075 202 L CA 1.776 56.165 54.840 -0.751 0.000 0.747 202 L CB -0.260 41.190 42.059 -1.016 0.000 0.903 202 L HN 0.593 nan 8.230 nan 0.000 0.435 203 F N 1.266 121.011 119.950 -0.340 0.000 2.550 203 F HA 0.416 4.943 4.527 -0.000 0.000 0.348 203 F C -2.108 173.341 175.800 -0.585 0.000 1.219 203 F CA -2.847 54.956 58.000 -0.329 0.000 1.203 203 F CB 0.241 39.160 39.000 -0.135 0.000 1.436 203 F HN 0.018 nan 8.300 nan 0.000 0.541 204 P HA 0.169 nan 4.420 nan 0.000 0.220 204 P C 0.671 177.624 177.300 -0.578 0.000 1.806 204 P CA 0.245 62.481 63.100 -1.439 0.000 0.976 204 P CB 0.375 31.308 31.700 -1.279 0.000 1.952 205 G N 0.796 109.488 108.800 -0.180 0.000 2.651 205 G HA2 0.081 4.041 3.960 -0.000 0.000 0.260 205 G HA3 0.081 4.041 3.960 -0.000 0.000 0.260 205 G C 0.317 175.344 174.900 0.212 0.000 1.216 205 G CA -0.257 44.866 45.100 0.039 0.000 0.913 205 G HN 0.163 nan 8.290 nan 0.000 0.535 206 D N -1.589 118.871 120.400 0.099 0.000 2.479 206 D HA 0.135 4.775 4.640 -0.000 0.000 0.221 206 D C 1.048 177.369 176.300 0.036 0.000 1.104 206 D CA 0.666 54.722 54.000 0.094 0.000 0.849 206 D CB 0.785 41.620 40.800 0.059 0.000 1.072 206 D HN 0.430 nan 8.370 nan 0.000 0.502 207 S N -0.927 114.770 115.700 -0.005 0.000 2.720 207 S HA 0.353 4.823 4.470 -0.000 0.000 0.287 207 S C 0.807 175.362 174.600 -0.075 0.000 1.168 207 S CA -0.728 57.449 58.200 -0.039 0.000 0.832 207 S CB 2.264 65.428 63.200 -0.059 0.000 1.166 207 S HN -0.190 nan 8.310 nan 0.000 0.493 208 E N -0.128 120.019 120.200 -0.088 0.000 2.051 208 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 208 E C 1.674 178.137 176.600 -0.228 0.000 0.991 208 E CA 1.243 57.574 56.400 -0.116 0.000 0.799 208 E CB -0.288 29.372 29.700 -0.066 0.000 0.748 208 E HN 0.544 nan 8.360 nan 0.000 0.449 209 I N 1.613 122.009 120.570 -0.289 0.000 2.252 209 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 209 I C 1.914 177.607 176.117 -0.708 0.000 1.102 209 I CA 1.449 62.405 61.300 -0.572 0.000 1.385 209 I CB -0.076 37.604 38.000 -0.533 0.000 1.064 209 I HN -0.015 nan 8.210 nan 0.000 0.414 210 D N -0.296 119.875 120.400 -0.382 0.000 2.092 210 D HA -0.289 4.351 4.640 -0.000 0.000 0.193 210 D C 2.163 178.336 176.300 -0.210 0.000 0.994 210 D CA 1.494 55.356 54.000 -0.230 0.000 0.828 210 D CB -0.165 40.572 40.800 -0.106 0.000 0.963 210 D HN 0.327 nan 8.370 nan 0.000 0.450 211 Q N -0.013 119.674 119.800 -0.188 0.000 2.077 211 Q HA -0.110 4.230 4.340 -0.000 0.000 0.206 211 Q C 2.329 178.145 176.000 -0.307 0.000 0.989 211 Q CA 1.298 57.000 55.803 -0.168 0.000 0.853 211 Q CB -0.585 28.093 28.738 -0.099 0.000 0.907 211 Q HN 0.417 nan 8.270 nan 0.000 0.418 212 L N -0.824 120.138 121.223 -0.435 0.000 1.989 212 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 212 L C 2.090 178.507 176.870 -0.755 0.000 1.071 212 L CA 1.191 55.613 54.840 -0.696 0.000 0.749 212 L CB -0.421 41.140 42.059 -0.830 0.000 0.890 212 L HN 0.304 nan 8.230 nan 0.000 0.431 213 F N 0.315 119.893 119.950 -0.619 0.000 2.171 213 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 213 F C 2.714 178.241 175.800 -0.454 0.000 1.090 213 F CA 1.055 58.792 58.000 -0.438 0.000 1.293 213 F CB -0.991 37.898 39.000 -0.186 0.000 1.013 213 F HN 0.068 nan 8.300 nan 0.000 0.486 214 R N -0.029 120.364 120.500 -0.177 0.000 2.092 214 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 214 R C 2.278 178.479 176.300 -0.165 0.000 1.119 214 R CA 1.220 57.228 56.100 -0.154 0.000 0.970 214 R CB -0.427 29.840 30.300 -0.054 0.000 0.864 214 R HN 0.268 nan 8.270 nan 0.000 0.440 215 I N 0.164 120.494 120.570 -0.400 0.000 2.113 215 I HA -0.282 3.888 4.170 -0.000 0.000 0.238 215 I C 1.883 178.064 176.117 0.107 0.000 1.070 215 I CA 1.188 62.165 61.300 -0.540 0.000 1.332 215 I CB -0.363 37.321 38.000 -0.527 0.000 1.044 215 I HN 0.023 nan 8.210 nan 0.000 0.402 216 F N 1.387 121.369 119.950 0.054 0.000 2.111 216 F HA -0.261 4.266 4.527 -0.000 0.000 0.300 216 F C 2.669 178.510 175.800 0.067 0.000 1.088 216 F CA 1.482 59.595 58.000 0.188 0.000 1.243 216 F CB -1.304 37.865 39.000 0.282 0.000 0.996 216 F HN 0.090 nan 8.300 nan 0.000 0.483 217 R N -0.974 119.467 120.500 -0.098 0.000 2.235 217 R HA -0.055 4.285 4.340 -0.000 0.000 0.213 217 R C 1.867 178.112 176.300 -0.092 0.000 1.059 217 R CA 1.384 57.246 56.100 -0.396 0.000 0.997 217 R CB -0.368 29.431 30.300 -0.834 0.000 0.884 217 R HN 0.252 nan 8.270 nan 0.000 0.462 218 T N 0.196 114.780 114.554 0.050 0.000 3.033 218 T HA 0.147 4.497 4.350 -0.000 0.000 0.248 218 T C 1.518 176.303 174.700 0.143 0.000 1.040 218 T CA 0.527 62.683 62.100 0.094 0.000 1.133 218 T CB 0.320 69.340 68.868 0.253 0.000 0.895 218 T HN 0.095 nan 8.240 nan 0.000 0.465 219 L N 0.327 121.697 121.223 0.247 0.000 2.766 219 L HA 0.434 4.774 4.340 -0.000 0.000 0.242 219 L C 1.040 178.137 176.870 0.379 0.000 1.136 219 L CA -0.322 54.694 54.840 0.294 0.000 0.933 219 L CB 0.055 42.235 42.059 0.201 0.000 1.241 219 L HN 0.398 nan 8.230 nan 0.000 0.522 220 G N 0.482 109.492 108.800 0.350 0.000 2.705 220 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 220 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 220 G C -0.310 174.728 174.900 0.230 0.000 1.285 220 G CA -0.820 44.457 45.100 0.294 0.000 0.800 220 G HN -0.073 nan 8.290 nan 0.000 0.611 221 T N 4.456 119.034 114.554 0.039 0.000 2.834 221 T HA 0.510 4.860 4.350 -0.000 0.000 0.298 221 T C -1.457 173.014 174.700 -0.381 0.000 0.966 221 T CA 0.042 61.887 62.100 -0.424 0.000 1.141 221 T CB 1.213 69.905 68.868 -0.293 0.000 0.905 221 T HN 0.632 nan 8.240 nan 0.000 0.535 222 P HA 0.277 nan 4.420 nan 0.000 0.276 222 P C -0.895 176.273 177.300 -0.220 0.000 1.230 222 P CA -0.440 62.403 63.100 -0.428 0.000 0.776 222 P CB 0.818 32.156 31.700 -0.604 0.000 0.888 223 D N 0.833 121.163 120.400 -0.117 0.000 2.654 223 D HA 0.164 4.804 4.640 -0.000 0.000 0.255 223 D C 0.886 177.137 176.300 -0.080 0.000 1.101 223 D CA -0.617 53.316 54.000 -0.111 0.000 1.116 223 D CB 0.336 41.097 40.800 -0.064 0.000 1.348 223 D HN 0.125 nan 8.370 nan 0.000 0.609 224 E N -0.459 119.684 120.200 -0.095 0.000 2.204 224 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 224 E C 2.045 178.654 176.600 0.015 0.000 0.990 224 E CA 0.612 56.974 56.400 -0.064 0.000 0.821 224 E CB -0.205 29.446 29.700 -0.081 0.000 0.750 224 E HN 0.351 nan 8.360 nan 0.000 0.477 225 V N 0.958 120.885 119.914 0.022 0.000 2.223 225 V HA -0.199 3.921 4.120 -0.000 0.000 0.244 225 V C 2.470 178.624 176.094 0.100 0.000 1.045 225 V CA 1.719 64.050 62.300 0.052 0.000 1.000 225 V CB -0.788 31.059 31.823 0.039 0.000 0.635 225 V HN 0.127 nan 8.190 nan 0.000 0.445 226 V N -1.655 118.326 119.914 0.111 0.000 2.626 226 V HA -0.110 4.010 4.120 -0.000 0.000 0.252 226 V C 0.537 176.802 176.094 0.285 0.000 1.067 226 V CA 1.357 63.756 62.300 0.165 0.000 1.081 226 V CB 0.180 32.092 31.823 0.148 0.000 0.686 226 V HN 0.755 nan 8.190 nan 0.000 0.468 227 W N 1.934 123.250 121.300 0.026 0.000 2.183 227 W HA 0.472 5.132 4.660 -0.000 0.000 0.289 227 W C -3.145 173.373 176.519 -0.003 0.000 1.029 227 W CA -3.286 54.085 57.345 0.044 0.000 1.264 227 W CB 0.484 29.962 29.460 0.031 0.000 1.232 227 W HN 0.087 nan 8.180 nan 0.000 0.311 228 P HA 0.241 nan 4.420 nan 0.000 0.264 228 P C 0.919 178.208 177.300 -0.018 0.000 1.183 228 P CA 2.562 65.713 63.100 0.085 0.000 0.763 228 P CB 0.857 32.624 31.700 0.111 0.000 0.807 229 G N 1.643 110.353 108.800 -0.150 0.000 2.241 229 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.244 229 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.244 229 G C 1.106 175.717 174.900 -0.481 0.000 0.998 229 G CA 0.209 45.166 45.100 -0.238 0.000 0.621 229 G HN 0.501 nan 8.290 nan 0.000 0.519 230 V N 1.966 121.427 119.914 -0.755 0.000 2.278 230 V HA -0.216 3.904 4.120 -0.000 0.000 0.251 230 V C 3.105 178.703 176.094 -0.828 0.000 1.062 230 V CA 4.227 65.923 62.300 -1.007 0.000 1.038 230 V CB -0.622 30.620 31.823 -0.967 0.000 0.646 230 V HN 1.254 nan 8.190 nan 0.000 0.447 231 T N -3.893 110.157 114.554 -0.840 0.000 3.163 231 T HA -0.035 4.315 4.350 -0.000 0.000 0.260 231 T C 1.671 176.122 174.700 -0.415 0.000 1.156 231 T CA 1.340 62.849 62.100 -0.984 0.000 1.072 231 T CB -0.014 68.429 68.868 -0.708 0.000 0.937 231 T HN 0.391 nan 8.240 nan 0.000 0.528 232 S N 0.194 115.700 115.700 -0.324 0.000 2.511 232 S HA 0.384 4.854 4.470 -0.000 0.000 0.214 232 S C 0.825 175.343 174.600 -0.138 0.000 0.997 232 S CA -0.418 57.674 58.200 -0.180 0.000 0.908 232 S CB -0.201 62.907 63.200 -0.153 0.000 0.803 232 S HN 0.416 nan 8.310 nan 0.000 0.504 233 M N 2.172 121.668 119.600 -0.174 0.000 2.245 233 M HA 0.060 4.540 4.480 -0.000 0.000 0.335 233 M C -1.682 174.601 176.300 -0.028 0.000 1.155 233 M CA -1.303 53.935 55.300 -0.102 0.000 1.055 233 M CB -0.647 31.884 32.600 -0.116 0.000 1.670 233 M HN -0.098 nan 8.290 nan 0.000 0.447 234 P HA -0.142 nan 4.420 nan 0.000 0.216 234 P C 0.217 177.506 177.300 -0.020 0.000 1.150 234 P CA 1.417 64.492 63.100 -0.042 0.000 0.843 234 P CB 0.245 31.901 31.700 -0.073 0.000 0.787 235 D N -3.117 117.295 120.400 0.020 0.000 2.424 235 D HA 0.056 4.696 4.640 -0.000 0.000 0.220 235 D C -0.049 176.301 176.300 0.082 0.000 1.150 235 D CA -0.338 53.688 54.000 0.042 0.000 0.831 235 D CB -0.453 40.385 40.800 0.064 0.000 0.981 235 D HN 0.207 nan 8.370 nan 0.000 0.500 236 Y N 1.858 122.123 120.300 -0.060 0.000 2.359 236 Y HA 0.187 4.736 4.550 -0.000 0.000 0.330 236 Y C -0.068 175.555 175.900 -0.462 0.000 1.143 236 Y CA 0.043 58.031 58.100 -0.185 0.000 1.318 236 Y CB 0.510 38.884 38.460 -0.143 0.000 1.234 236 Y HN -0.349 nan 8.280 nan 0.000 0.522 237 K N 7.967 127.228 120.400 -1.898 0.000 2.397 237 K HA 0.274 4.594 4.320 -0.000 0.000 0.253 237 K C -2.077 173.692 176.600 -1.384 0.000 0.932 237 K CA -1.921 53.581 56.287 -1.308 0.000 0.795 237 K CB 1.887 33.809 32.500 -0.962 0.000 1.159 237 K HN 0.370 nan 8.250 nan 0.000 0.424 238 P HA -0.194 nan 4.420 nan 0.000 0.223 238 P C 0.696 177.871 177.300 -0.208 0.000 1.144 238 P CA 1.186 64.157 63.100 -0.215 0.000 0.783 238 P CB 0.208 31.867 31.700 -0.069 0.000 0.771 239 S N -2.340 113.207 115.700 -0.255 0.000 2.558 239 S HA 0.019 4.489 4.470 -0.000 0.000 0.217 239 S C 0.721 175.322 174.600 0.002 0.000 0.975 239 S CA -0.484 57.649 58.200 -0.110 0.000 0.912 239 S CB -1.039 62.117 63.200 -0.073 0.000 0.776 239 S HN -0.192 nan 8.310 nan 0.000 0.526 240 F N 3.943 123.817 119.950 -0.128 0.000 2.579 240 F HA 0.213 4.740 4.527 -0.000 0.000 0.397 240 F C -1.999 173.666 175.800 -0.225 0.000 1.027 240 F CA -2.281 55.687 58.000 -0.053 0.000 1.217 240 F CB -0.939 38.076 39.000 0.026 0.000 0.986 240 F HN 0.110 nan 8.300 nan 0.000 0.551 241 P HA -0.025 nan 4.420 nan 0.000 0.265 241 P C -0.518 176.408 177.300 -0.624 0.000 1.187 241 P CA 0.095 62.759 63.100 -0.726 0.000 0.766 241 P CB 0.426 31.176 31.700 -1.584 0.000 0.820 242 K N 3.163 123.244 120.400 -0.532 0.000 2.300 242 K HA 0.200 4.520 4.320 -0.000 0.000 0.264 242 K C -0.410 176.011 176.600 -0.298 0.000 1.083 242 K CA -0.111 55.996 56.287 -0.298 0.000 0.958 242 K CB 0.614 33.012 32.500 -0.169 0.000 1.318 242 K HN 0.520 nan 8.250 nan 0.000 0.448 243 W N 0.965 122.243 121.300 -0.036 0.000 2.381 243 W HA 0.339 4.999 4.660 -0.000 0.000 0.329 243 W C 0.502 177.029 176.519 0.013 0.000 1.157 243 W CA -0.942 56.402 57.345 -0.002 0.000 1.240 243 W CB 1.169 30.648 29.460 0.031 0.000 1.199 243 W HN 0.432 nan 8.180 nan 0.000 0.579 244 A N 3.212 126.187 122.820 0.258 0.000 2.371 244 A HA 0.342 4.662 4.320 -0.000 0.000 0.257 244 A C 0.316 178.008 177.584 0.181 0.000 1.089 244 A CA -0.520 51.616 52.037 0.165 0.000 0.794 244 A CB 0.274 19.346 19.000 0.120 0.000 1.029 244 A HN 0.687 nan 8.150 nan 0.000 0.488 245 R N 1.796 122.391 120.500 0.158 0.000 2.489 245 R HA 0.109 4.449 4.340 -0.000 0.000 0.287 245 R C -0.148 176.233 176.300 0.134 0.000 1.053 245 R CA 0.152 56.353 56.100 0.169 0.000 1.036 245 R CB 0.272 30.674 30.300 0.170 0.000 0.966 245 R HN 0.843 nan 8.270 nan 0.000 0.432 246 Q N 1.957 121.829 119.800 0.119 0.000 2.306 246 Q HA 0.003 4.342 4.340 -0.000 0.000 0.241 246 Q C -0.610 175.446 176.000 0.094 0.000 0.948 246 Q CA -0.487 55.359 55.803 0.072 0.000 0.886 246 Q CB 0.933 29.677 28.738 0.009 0.000 1.227 246 Q HN 0.586 nan 8.270 nan 0.000 0.457 247 D N 1.010 121.449 120.400 0.065 0.000 2.581 247 D HA -0.148 4.492 4.640 -0.000 0.000 0.238 247 D C 0.114 176.459 176.300 0.075 0.000 1.145 247 D CA 0.576 54.622 54.000 0.076 0.000 0.866 247 D CB 0.332 41.154 40.800 0.037 0.000 1.151 247 D HN 0.436 nan 8.370 nan 0.000 0.500 248 F N 2.252 122.184 119.950 -0.030 0.000 2.293 248 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 248 F C 2.560 178.313 175.800 -0.079 0.000 1.086 248 F CA 1.359 59.325 58.000 -0.057 0.000 1.375 248 F CB -0.030 38.936 39.000 -0.058 0.000 1.045 248 F HN 0.459 nan 8.300 nan 0.000 0.516 249 S N -1.149 114.590 115.700 0.064 0.000 2.547 249 S HA -0.078 4.392 4.470 -0.000 0.000 0.235 249 S C 1.637 176.191 174.600 -0.076 0.000 0.980 249 S CA 0.463 58.657 58.200 -0.011 0.000 0.941 249 S CB -0.295 62.913 63.200 0.014 0.000 0.763 249 S HN 0.232 nan 8.310 nan 0.000 0.532 250 K N 0.743 121.080 120.400 -0.105 0.000 2.354 250 K HA 0.320 4.640 4.320 -0.000 0.000 0.194 250 K C 1.777 178.255 176.600 -0.203 0.000 1.045 250 K CA 0.363 56.575 56.287 -0.125 0.000 1.026 250 K CB -0.215 32.233 32.500 -0.086 0.000 0.866 250 K HN 0.347 nan 8.250 nan 0.000 0.530 251 V N 1.008 120.730 119.914 -0.320 0.000 2.379 251 V HA -0.079 4.041 4.120 -0.000 0.000 0.245 251 V C 1.156 177.010 176.094 -0.399 0.000 1.044 251 V CA 1.123 63.159 62.300 -0.440 0.000 1.036 251 V CB 0.020 31.372 31.823 -0.785 0.000 0.664 251 V HN -0.117 nan 8.190 nan 0.000 0.453 252 V N 0.786 120.479 119.914 -0.368 0.000 2.467 252 V HA 0.258 4.378 4.120 -0.000 0.000 0.260 252 V C -1.786 174.184 176.094 -0.207 0.000 0.963 252 V CA -0.838 61.280 62.300 -0.303 0.000 0.856 252 V CB 0.969 32.564 31.823 -0.380 0.000 1.087 252 V HN 0.302 nan 8.190 nan 0.000 0.467 253 P HA -0.111 nan 4.420 nan 0.000 0.216 253 P C -1.260 175.991 177.300 -0.082 0.000 1.154 253 P CA 1.674 64.709 63.100 -0.108 0.000 0.865 253 P CB -0.658 30.985 31.700 -0.094 0.000 0.789 254 P HA -0.005 nan 4.420 nan 0.000 0.237 254 P C 0.154 177.434 177.300 -0.035 0.000 1.178 254 P CA 0.355 63.426 63.100 -0.048 0.000 0.766 254 P CB -0.136 31.538 31.700 -0.043 0.000 0.876 255 L N 1.916 123.097 121.223 -0.070 0.000 2.416 255 L HA 0.094 4.434 4.340 -0.000 0.000 0.272 255 L C 0.868 177.737 176.870 -0.003 0.000 1.161 255 L CA -0.133 54.675 54.840 -0.054 0.000 0.845 255 L CB -0.156 41.805 42.059 -0.163 0.000 1.119 255 L HN 0.067 nan 8.230 nan 0.000 0.464 256 D N 2.761 123.194 120.400 0.054 0.000 2.433 256 D HA -0.004 4.636 4.640 -0.000 0.000 0.255 256 D C 0.503 176.844 176.300 0.069 0.000 1.226 256 D CA -0.520 53.523 54.000 0.071 0.000 1.015 256 D CB 0.669 41.534 40.800 0.108 0.000 1.091 256 D HN 0.600 nan 8.370 nan 0.000 0.527 257 E N -0.404 119.840 120.200 0.072 0.000 2.070 257 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 257 E C 1.252 177.910 176.600 0.097 0.000 1.004 257 E CA 1.488 57.929 56.400 0.069 0.000 0.805 257 E CB 0.118 29.854 29.700 0.060 0.000 0.744 257 E HN 0.372 nan 8.360 nan 0.000 0.451 258 D N -0.782 119.714 120.400 0.159 0.000 2.097 258 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 258 D C 1.837 178.225 176.300 0.146 0.000 0.984 258 D CA 1.252 55.411 54.000 0.266 0.000 0.826 258 D CB -0.736 40.274 40.800 0.350 0.000 0.973 258 D HN 0.307 nan 8.370 nan 0.000 0.460 259 G N 0.941 109.752 108.800 0.017 0.000 2.491 259 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 259 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 259 G C 1.719 176.472 174.900 -0.246 0.000 1.180 259 G CA 0.582 45.419 45.100 -0.438 0.000 0.774 259 G HN 0.204 nan 8.290 nan 0.000 0.562 260 R N 0.117 120.558 120.500 -0.099 0.000 2.091 260 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 260 R C 2.976 179.232 176.300 -0.074 0.000 1.136 260 R CA 1.509 57.607 56.100 -0.003 0.000 0.959 260 R CB -0.561 29.786 30.300 0.078 0.000 0.856 260 R HN 0.451 nan 8.270 nan 0.000 0.437 261 S N 0.941 116.616 115.700 -0.042 0.000 2.359 261 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 261 S C 1.936 176.484 174.600 -0.086 0.000 1.035 261 S CA 1.289 59.482 58.200 -0.012 0.000 1.018 261 S CB -0.201 63.106 63.200 0.179 0.000 0.876 261 S HN 0.249 nan 8.310 nan 0.000 0.448 262 L N 1.278 122.317 121.223 -0.306 0.000 2.027 262 L HA 0.109 4.449 4.340 -0.000 0.000 0.206 262 L C 2.232 179.011 176.870 -0.152 0.000 1.074 262 L CA 1.823 56.351 54.840 -0.519 0.000 0.745 262 L CB -1.099 40.432 42.059 -0.879 0.000 0.898 262 L HN 0.454 nan 8.230 nan 0.000 0.433 263 L N -0.231 120.965 121.223 -0.045 0.000 2.013 263 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 263 L C 2.788 179.655 176.870 -0.005 0.000 1.073 263 L CA 2.293 57.145 54.840 0.020 0.000 0.753 263 L CB -1.008 40.983 42.059 -0.113 0.000 0.890 263 L HN 0.642 nan 8.230 nan 0.000 0.432 264 S N -1.742 113.838 115.700 -0.200 0.000 2.442 264 S HA -0.235 4.235 4.470 -0.000 0.000 0.236 264 S C 1.822 176.337 174.600 -0.141 0.000 1.007 264 S CA 1.255 59.176 58.200 -0.464 0.000 0.965 264 S CB -0.551 62.041 63.200 -1.013 0.000 0.773 264 S HN 0.711 nan 8.310 nan 0.000 0.504 265 Q N 0.176 119.941 119.800 -0.058 0.000 2.212 265 Q HA 0.224 4.564 4.340 -0.000 0.000 0.199 265 Q C 2.131 178.164 176.000 0.055 0.000 0.950 265 Q CA 1.079 56.903 55.803 0.034 0.000 0.863 265 Q CB -0.262 28.497 28.738 0.034 0.000 0.944 265 Q HN 0.630 nan 8.270 nan 0.000 0.465 266 M N -0.096 119.521 119.600 0.028 0.000 2.394 266 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 266 M C 1.089 177.379 176.300 -0.016 0.000 1.073 266 M CA 1.058 56.378 55.300 0.033 0.000 1.111 266 M CB 0.324 32.943 32.600 0.032 0.000 1.401 266 M HN 0.128 nan 8.290 nan 0.000 0.448 267 L N -1.386 119.796 121.223 -0.068 0.000 2.910 267 L HA 0.205 4.545 4.340 -0.000 0.000 0.252 267 L C 0.029 176.897 176.870 -0.002 0.000 1.195 267 L CA -0.453 54.250 54.840 -0.229 0.000 1.003 267 L CB -0.433 41.444 42.059 -0.303 0.000 1.328 267 L HN 0.134 nan 8.230 nan 0.000 0.540 268 H N -0.951 118.116 119.070 -0.005 0.000 3.034 268 H HA -0.068 4.488 4.556 -0.000 0.000 0.324 268 H C 0.731 176.050 175.328 -0.015 0.000 1.015 268 H CA 0.755 56.794 56.048 -0.016 0.000 1.429 268 H CB 0.592 30.346 29.762 -0.013 0.000 1.429 268 H HN 0.019 nan 8.280 nan 0.000 0.585 269 Y N 1.217 121.465 120.300 -0.086 0.000 2.097 269 Y HA -0.214 4.336 4.550 -0.000 0.000 0.282 269 Y C 1.403 176.728 175.900 -0.959 0.000 1.152 269 Y CA 1.876 59.770 58.100 -0.344 0.000 1.136 269 Y CB -0.165 38.192 38.460 -0.172 0.000 0.975 269 Y HN 0.655 nan 8.280 nan 0.000 0.498 270 D N 0.322 120.429 120.400 -0.489 0.000 2.338 270 D HA 0.049 4.689 4.640 -0.000 0.000 0.255 270 D C -1.982 174.166 176.300 -0.253 0.000 1.237 270 D CA -2.028 51.558 54.000 -0.690 0.000 0.883 270 D CB 1.266 42.007 40.800 -0.099 0.000 1.087 270 D HN 0.016 nan 8.370 nan 0.000 0.485 271 P HA -0.151 nan 4.420 nan 0.000 0.217 271 P C 0.917 178.223 177.300 0.010 0.000 1.151 271 P CA 0.927 64.010 63.100 -0.028 0.000 0.849 271 P CB 0.311 32.051 31.700 0.066 0.000 0.787 272 N N -0.639 118.078 118.700 0.028 0.000 2.223 272 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 272 N C 1.339 176.836 175.510 -0.022 0.000 1.016 272 N CA 1.123 54.189 53.050 0.026 0.000 0.863 272 N CB -0.355 38.167 38.487 0.058 0.000 0.983 272 N HN 0.334 nan 8.380 nan 0.000 0.429 273 K N 0.331 120.686 120.400 -0.076 0.000 2.323 273 K HA 0.075 4.395 4.320 -0.000 0.000 0.197 273 K C 0.757 177.184 176.600 -0.288 0.000 1.043 273 K CA -0.241 55.902 56.287 -0.240 0.000 0.997 273 K CB 0.502 32.703 32.500 -0.499 0.000 0.807 273 K HN 0.060 nan 8.250 nan 0.000 0.497 274 R N 2.242 122.673 120.500 -0.115 0.000 2.583 274 R HA 0.028 4.368 4.340 -0.000 0.000 0.274 274 R C 0.128 176.429 176.300 0.002 0.000 0.998 274 R CA -0.012 56.092 56.100 0.007 0.000 1.081 274 R CB 0.166 30.527 30.300 0.103 0.000 0.940 274 R HN 0.137 nan 8.270 nan 0.000 0.413 275 I N 3.109 123.694 120.570 0.025 0.000 2.754 275 I HA -0.052 4.117 4.170 -0.000 0.000 0.285 275 I C 0.262 176.424 176.117 0.076 0.000 1.166 275 I CA 0.387 61.715 61.300 0.046 0.000 1.417 275 I CB 0.806 38.848 38.000 0.070 0.000 1.382 275 I HN 0.806 nan 8.210 nan 0.000 0.588 276 S N 5.670 121.419 115.700 0.081 0.000 2.610 276 S HA 0.410 4.880 4.470 -0.000 0.000 0.273 276 S C 1.002 175.672 174.600 0.115 0.000 1.274 276 S CA -0.212 58.052 58.200 0.107 0.000 1.023 276 S CB 1.717 64.976 63.200 0.099 0.000 0.962 276 S HN 0.816 nan 8.310 nan 0.000 0.523 277 A N 2.040 124.941 122.820 0.135 0.000 1.940 277 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 277 A C 2.134 179.741 177.584 0.038 0.000 1.176 277 A CA 2.002 54.082 52.037 0.071 0.000 0.631 277 A CB -0.965 18.052 19.000 0.028 0.000 0.814 277 A HN 0.988 nan 8.150 nan 0.000 0.446 278 K N -0.224 120.213 120.400 0.062 0.000 1.985 278 K HA -0.076 4.244 4.320 -0.000 0.000 0.210 278 K C 2.131 178.771 176.600 0.066 0.000 1.047 278 K CA 1.552 57.868 56.287 0.048 0.000 0.932 278 K CB -0.455 32.086 32.500 0.068 0.000 0.716 278 K HN 0.312 nan 8.250 nan 0.000 0.439 279 A N 0.729 123.602 122.820 0.088 0.000 1.940 279 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 279 A C 2.308 179.988 177.584 0.161 0.000 1.176 279 A CA 1.985 54.088 52.037 0.109 0.000 0.631 279 A CB -0.922 18.136 19.000 0.096 0.000 0.814 279 A HN 0.530 nan 8.150 nan 0.000 0.446 280 A N -0.517 122.404 122.820 0.168 0.000 2.067 280 A HA 0.089 4.409 4.320 -0.000 0.000 0.219 280 A C 2.036 179.837 177.584 0.361 0.000 1.158 280 A CA 1.121 53.321 52.037 0.272 0.000 0.661 280 A CB -0.511 18.621 19.000 0.221 0.000 0.801 280 A HN 0.478 nan 8.150 nan 0.000 0.452 281 L N -0.938 120.377 121.223 0.153 0.000 2.127 281 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 281 L C 2.637 179.725 176.870 0.363 0.000 1.089 281 L CA 1.058 55.943 54.840 0.076 0.000 0.757 281 L CB -0.301 41.685 42.059 -0.122 0.000 0.899 281 L HN 0.428 nan 8.230 nan 0.000 0.434 282 A N -2.327 120.675 122.820 0.303 0.000 2.278 282 A HA -0.039 4.281 4.320 -0.000 0.000 0.212 282 A C 0.793 178.566 177.584 0.315 0.000 1.213 282 A CA -0.166 52.037 52.037 0.276 0.000 0.840 282 A CB -0.709 18.391 19.000 0.167 0.000 0.866 282 A HN 0.293 nan 8.150 nan 0.000 0.489 283 H N 1.016 120.316 119.070 0.382 0.000 2.848 283 H HA 0.094 4.650 4.556 -0.000 0.000 0.341 283 H C -1.578 173.890 175.328 0.232 0.000 1.060 283 H CA -1.157 55.061 56.048 0.283 0.000 1.444 283 H CB 1.263 31.188 29.762 0.271 0.000 1.446 283 H HN 0.068 nan 8.280 nan 0.000 0.583 284 P HA -0.199 nan 4.420 nan 0.000 0.220 284 P C 1.482 178.870 177.300 0.147 0.000 1.144 284 P CA 0.796 63.910 63.100 0.025 0.000 0.800 284 P CB -0.240 31.407 31.700 -0.089 0.000 0.772 285 F N 0.286 120.344 119.950 0.180 0.000 2.192 285 F HA -0.161 4.366 4.527 -0.000 0.000 0.301 285 F C 1.422 177.036 175.800 -0.311 0.000 1.079 285 F CA 1.370 59.278 58.000 -0.154 0.000 1.303 285 F CB -0.731 37.967 39.000 -0.504 0.000 1.024 285 F HN -0.215 nan 8.300 nan 0.000 0.494 286 F N 0.798 120.757 119.950 0.015 0.000 2.693 286 F HA 0.104 4.631 4.527 -0.000 0.000 0.303 286 F C 2.189 177.839 175.800 -0.250 0.000 1.097 286 F CA 0.173 58.036 58.000 -0.229 0.000 1.330 286 F CB -1.206 37.722 39.000 -0.121 0.000 1.067 286 F HN 0.136 nan 8.300 nan 0.000 0.565 287 Q N 0.800 120.584 119.800 -0.026 0.000 2.308 287 Q HA -0.208 4.132 4.340 -0.000 0.000 0.209 287 Q C 0.325 176.273 176.000 -0.087 0.000 0.985 287 Q CA 1.972 57.753 55.803 -0.037 0.000 0.881 287 Q CB -0.528 28.197 28.738 -0.021 0.000 0.917 287 Q HN 0.503 nan 8.270 nan 0.000 0.443 288 D N 0.082 120.403 120.400 -0.132 0.000 2.571 288 D HA 0.109 4.749 4.640 -0.000 0.000 0.239 288 D C -0.069 176.133 176.300 -0.163 0.000 1.267 288 D CA -0.481 53.442 54.000 -0.129 0.000 0.823 288 D CB 0.177 40.907 40.800 -0.115 0.000 1.056 288 D HN 0.062 nan 8.370 nan 0.000 0.494 289 V N 1.805 121.585 119.914 -0.223 0.000 2.599 289 V HA 0.206 4.326 4.120 -0.000 0.000 0.300 289 V C 0.510 176.482 176.094 -0.204 0.000 1.034 289 V CA 0.771 62.918 62.300 -0.255 0.000 1.115 289 V CB 0.856 32.419 31.823 -0.434 0.000 0.934 289 V HN 0.499 nan 8.190 nan 0.000 0.485 290 T N 4.282 118.752 114.554 -0.139 0.000 2.927 290 T HA 0.451 4.801 4.350 -0.000 0.000 0.286 290 T C -0.234 174.423 174.700 -0.071 0.000 1.040 290 T CA -0.801 61.242 62.100 -0.094 0.000 1.010 290 T CB 1.464 70.289 68.868 -0.071 0.000 1.177 290 T HN 0.674 nan 8.240 nan 0.000 0.546 291 K N 2.422 122.797 120.400 -0.042 0.000 2.385 291 K HA 0.368 4.688 4.320 -0.000 0.000 0.229 291 K C -2.268 174.311 176.600 -0.035 0.000 1.089 291 K CA -2.201 54.072 56.287 -0.023 0.000 1.060 291 K CB 0.274 32.777 32.500 0.006 0.000 1.698 291 K HN 0.454 nan 8.250 nan 0.000 0.469 292 P HA -0.024 nan 4.420 nan 0.000 0.268 292 P C -0.561 176.708 177.300 -0.051 0.000 1.204 292 P CA -0.241 62.830 63.100 -0.049 0.000 0.768 292 P CB 1.179 32.842 31.700 -0.062 0.000 0.842 293 V N 6.025 125.932 119.914 -0.011 0.000 2.288 293 V HA 0.151 4.271 4.120 -0.000 0.000 0.266 293 V C -1.177 174.948 176.094 0.052 0.000 1.048 293 V CA -1.315 60.987 62.300 0.003 0.000 0.842 293 V CB 0.191 32.019 31.823 0.008 0.000 1.064 293 V HN 0.609 nan 8.190 nan 0.000 0.472 294 P HA -0.065 nan 4.420 nan 0.000 0.288 294 P C 0.167 177.651 177.300 0.306 0.000 1.440 294 P CA 0.531 63.691 63.100 0.100 0.000 1.014 294 P CB 0.284 31.959 31.700 -0.040 0.000 1.353 295 H N -2.504 116.623 119.070 0.095 0.000 2.510 295 H HA 0.417 4.973 4.556 -0.000 0.000 0.266 295 H C 0.327 175.703 175.328 0.079 0.000 1.146 295 H CA -0.739 55.352 56.048 0.071 0.000 0.993 295 H CB 0.269 30.066 29.762 0.058 0.000 1.727 295 H HN 0.023 nan 8.280 nan 0.000 0.590 296 L N 0.000 121.313 121.223 0.151 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 296 L CA 0.000 54.900 54.840 0.101 0.000 0.813 296 L CB 0.000 42.139 42.059 0.133 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502