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 1psa_1_A DATA FIRST_RESID 1 DATA SEQUENCE IGDEPLENYL DTEYFGTIGI GTPAQDFTVI FDTGSSNLWV PSVYcSSLAc DATA SEQUENCE SDHNQFNPDD SSTFEATSQE LSITYGTGSM TGILGYDTVQ VGGISDTNQI DATA SEQUENCE FGLSETEPGS FLYYAPFDGI LGLAYPSISA SGATPVFDNL WDQGLVSQDL DATA SEQUENCE FSVYLSSNDD SGSVVLLGGI DSSYYTGSLN WVPVSVEGYW QITLDSITMD DATA SEQUENCE GETIAcSGGc QAIVDTGTSL LTGPTSAIAN IQSDIGASEN SDGEMVIScS DATA SEQUENCE SIDSLPDIVF TINGVQYPLS PSAYILQDDD ScTSGFEGMD VPTSSGELWI DATA SEQUENCE LGDVFIRQYY TVFDRANNKV GLAPVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.182 176.117 0.109 0.000 1.063 1 I CA 0.000 61.379 61.300 0.131 0.000 1.566 1 I CB 0.000 38.077 38.000 0.128 0.000 1.214 2 G N 3.860 112.731 108.800 0.118 0.000 2.377 2 G HA2 0.461 4.427 3.960 0.011 0.000 0.299 2 G HA3 0.461 4.427 3.960 0.011 0.000 0.299 2 G C -1.317 173.628 174.900 0.075 0.000 1.150 2 G CA -0.212 44.942 45.100 0.089 0.000 0.847 2 G HN 0.673 nan 8.290 nan 0.000 0.501 3 D N -0.268 120.165 120.400 0.054 0.000 2.462 3 D HA 0.388 5.034 4.640 0.011 0.000 0.245 3 D C -0.688 175.615 176.300 0.005 0.000 1.122 3 D CA -0.428 53.599 54.000 0.044 0.000 0.864 3 D CB 1.331 42.167 40.800 0.059 0.000 1.098 3 D HN 0.257 nan 8.370 nan 0.000 0.541 4 E N 4.289 124.452 120.200 -0.062 0.000 2.141 4 E HA 0.396 4.752 4.350 0.011 0.000 0.259 4 E C -2.631 173.897 176.600 -0.119 0.000 0.883 4 E CA -2.557 53.773 56.400 -0.116 0.000 0.744 4 E CB 1.230 30.760 29.700 -0.283 0.000 1.150 4 E HN 0.163 nan 8.360 nan 0.000 0.420 5 P HA 0.207 nan 4.420 nan 0.000 0.275 5 P C -0.863 176.432 177.300 -0.008 0.000 1.227 5 P CA -0.164 62.934 63.100 -0.003 0.000 0.781 5 P CB 0.683 32.403 31.700 0.034 0.000 0.906 6 L N 1.373 122.588 121.223 -0.012 0.000 2.346 6 L HA 0.435 4.781 4.340 0.011 0.000 0.274 6 L C 0.639 177.469 176.870 -0.067 0.000 1.007 6 L CA -0.937 53.897 54.840 -0.010 0.000 0.818 6 L CB 1.725 43.788 42.059 0.007 0.000 1.284 6 L HN 0.285 nan 8.230 nan 0.000 0.424 7 E N 2.977 123.054 120.200 -0.206 0.000 2.223 7 E HA 0.013 4.370 4.350 0.011 0.000 0.282 7 E C -0.808 175.461 176.600 -0.552 0.000 1.046 7 E CA -0.283 55.922 56.400 -0.325 0.000 0.857 7 E CB 0.979 30.493 29.700 -0.310 0.000 1.055 7 E HN 0.403 nan 8.360 nan 0.000 0.409 8 N N 5.114 123.585 118.700 -0.382 0.000 2.448 8 N HA -0.080 4.667 4.740 0.011 0.000 0.250 8 N C -1.425 173.809 175.510 -0.461 0.000 1.136 8 N CA -0.096 52.573 53.050 -0.636 0.000 0.953 8 N CB -0.221 38.023 38.487 -0.404 0.000 1.251 8 N HN 0.369 nan 8.380 nan 0.000 0.502 9 Y N 5.764 125.678 120.300 -0.643 0.000 2.518 9 Y HA 0.288 4.845 4.550 0.012 0.000 0.344 9 Y C 0.833 176.585 175.900 -0.246 0.000 0.982 9 Y CA -0.653 57.264 58.100 -0.305 0.000 1.234 9 Y CB 0.045 38.458 38.460 -0.079 0.000 1.114 9 Y HN 0.515 nan 8.280 nan 0.000 0.515 10 L N 5.954 126.824 121.223 -0.588 0.000 4.001 10 L HA -0.419 3.927 4.340 0.011 0.000 0.413 10 L C 0.195 176.859 176.870 -0.345 0.000 1.185 10 L CA 0.971 55.507 54.840 -0.508 0.000 0.963 10 L CB -1.092 40.517 42.059 -0.750 0.000 1.976 10 L HN 0.746 nan 8.230 nan 0.000 0.939 11 D N -2.124 118.061 120.400 -0.358 0.000 3.059 11 D HA -0.223 4.423 4.640 0.011 0.000 0.222 11 D C 1.174 177.441 176.300 -0.056 0.000 1.185 11 D CA 1.723 55.602 54.000 -0.201 0.000 0.904 11 D CB -0.802 39.963 40.800 -0.059 0.000 1.122 11 D HN 0.627 nan 8.370 nan 0.000 0.410 12 T N -0.900 113.559 114.554 -0.158 0.000 2.999 12 T HA 0.099 4.456 4.350 0.011 0.000 0.247 12 T C 0.519 175.272 174.700 0.089 0.000 1.012 12 T CA 0.184 62.283 62.100 -0.001 0.000 1.048 12 T CB 1.213 70.055 68.868 -0.043 0.000 1.020 12 T HN 0.091 nan 8.240 nan 0.000 0.478 13 E N 0.514 120.701 120.200 -0.022 0.000 2.256 13 E HA 0.452 4.808 4.350 0.011 0.000 0.268 13 E C -1.881 174.603 176.600 -0.192 0.000 0.877 13 E CA -0.668 55.810 56.400 0.131 0.000 0.757 13 E CB 1.973 31.963 29.700 0.483 0.000 1.183 13 E HN 0.230 nan 8.360 nan 0.000 0.418 14 Y N 2.449 122.689 120.300 -0.101 0.000 2.332 14 Y HA 0.366 4.922 4.550 0.010 0.000 0.326 14 Y C -0.729 175.095 175.900 -0.127 0.000 0.978 14 Y CA -1.081 56.875 58.100 -0.240 0.000 1.205 14 Y CB 0.602 38.964 38.460 -0.163 0.000 1.131 14 Y HN 0.374 nan 8.280 nan 0.000 0.462 15 F N -0.081 119.933 119.950 0.108 0.000 2.561 15 F HA 1.045 5.578 4.527 0.011 0.000 0.321 15 F C 0.155 176.051 175.800 0.160 0.000 1.065 15 F CA -1.563 56.491 58.000 0.090 0.000 0.934 15 F CB 1.355 40.360 39.000 0.008 0.000 1.215 15 F HN 0.499 nan 8.300 nan 0.000 0.471 16 G N -0.342 108.747 108.800 0.481 0.000 3.105 16 G HA2 0.634 4.601 3.960 0.011 0.000 0.277 16 G HA3 0.634 4.601 3.960 0.011 0.000 0.277 16 G C -1.704 173.399 174.900 0.339 0.000 1.375 16 G CA -1.010 44.324 45.100 0.390 0.000 0.962 16 G HN 0.718 nan 8.290 nan 0.000 0.541 17 T N 0.354 115.063 114.554 0.258 0.000 2.863 17 T HA 0.639 4.995 4.350 0.011 0.000 0.285 17 T C -0.200 174.602 174.700 0.170 0.000 1.009 17 T CA -0.151 62.056 62.100 0.179 0.000 0.989 17 T CB 1.213 70.157 68.868 0.127 0.000 1.004 17 T HN 0.672 nan 8.240 nan 0.000 0.455 18 I N -1.105 119.550 120.570 0.141 0.000 3.174 18 I HA 0.977 5.154 4.170 0.011 0.000 0.313 18 I C -0.250 175.948 176.117 0.134 0.000 1.155 18 I CA -1.447 59.926 61.300 0.121 0.000 0.977 18 I CB 2.294 40.330 38.000 0.060 0.000 1.248 18 I HN 0.720 nan 8.210 nan 0.000 0.453 19 G N 2.621 111.485 108.800 0.107 0.000 2.530 19 G HA2 0.749 4.715 3.960 0.011 0.000 0.316 19 G HA3 0.749 4.715 3.960 0.011 0.000 0.316 19 G C -1.177 173.789 174.900 0.110 0.000 1.298 19 G CA -0.663 44.514 45.100 0.128 0.000 0.948 19 G HN 0.564 nan 8.290 nan 0.000 0.486 20 I N 1.789 122.481 120.570 0.203 0.000 2.389 20 I HA 0.710 4.887 4.170 0.011 0.000 0.288 20 I C 0.543 176.831 176.117 0.284 0.000 0.999 20 I CA -0.295 61.016 61.300 0.019 0.000 1.129 20 I CB 1.734 39.485 38.000 -0.415 0.000 1.288 20 I HN 0.965 nan 8.210 nan 0.000 0.444 21 G N 3.647 112.582 108.800 0.223 0.000 2.515 21 G HA2 -0.051 3.916 3.960 0.011 0.000 0.686 21 G HA3 -0.051 3.916 3.960 0.011 0.000 0.686 21 G C -0.882 174.144 174.900 0.210 0.000 1.274 21 G CA -1.041 44.263 45.100 0.339 0.000 0.874 21 G HN 0.491 nan 8.290 nan 0.000 0.631 22 T N 3.682 118.354 114.554 0.197 0.000 2.786 22 T HA 0.712 5.068 4.350 0.011 0.000 0.283 22 T C -2.208 172.559 174.700 0.111 0.000 0.992 22 T CA -0.775 61.402 62.100 0.129 0.000 0.954 22 T CB 2.374 71.308 68.868 0.110 0.000 0.934 22 T HN 0.621 nan 8.240 nan 0.000 0.440 23 P HA 0.356 nan 4.420 nan 0.000 0.274 23 P C -0.853 176.498 177.300 0.085 0.000 1.237 23 P CA -0.573 62.566 63.100 0.066 0.000 0.793 23 P CB 0.608 32.330 31.700 0.037 0.000 0.977 24 A N 2.675 125.543 122.820 0.080 0.000 2.409 24 A HA 0.181 4.508 4.320 0.011 0.000 0.267 24 A C 0.314 177.943 177.584 0.074 0.000 1.127 24 A CA -0.235 51.866 52.037 0.106 0.000 0.795 24 A CB -0.395 18.657 19.000 0.087 0.000 1.061 24 A HN 0.519 nan 8.150 nan 0.000 0.502 25 Q N 1.807 121.685 119.800 0.130 0.000 2.267 25 Q HA 0.219 4.565 4.340 0.011 0.000 0.255 25 Q C -0.784 175.096 176.000 -0.199 0.000 0.923 25 Q CA -0.443 55.346 55.803 -0.024 0.000 0.925 25 Q CB 1.306 30.096 28.738 0.088 0.000 1.195 25 Q HN 0.702 nan 8.270 nan 0.000 0.417 26 D N 2.414 122.589 120.400 -0.376 0.000 2.345 26 D HA 0.304 4.950 4.640 0.011 0.000 0.247 26 D C -0.650 175.200 176.300 -0.751 0.000 1.108 26 D CA 0.571 54.370 54.000 -0.335 0.000 0.894 26 D CB 0.679 41.345 40.800 -0.225 0.000 1.203 26 D HN 0.256 nan 8.370 nan 0.000 0.430 27 F N -0.445 119.504 119.950 -0.001 0.000 2.628 27 F HA 0.181 4.714 4.527 0.010 0.000 0.309 27 F C 0.130 175.917 175.800 -0.022 0.000 1.108 27 F CA -0.975 57.013 58.000 -0.020 0.000 0.971 27 F CB 1.975 40.947 39.000 -0.046 0.000 1.279 27 F HN 0.041 nan 8.300 nan 0.000 0.441 28 T N 0.289 114.926 114.554 0.137 0.000 2.771 28 T HA 0.738 5.094 4.350 0.011 0.000 0.281 28 T C -0.659 174.073 174.700 0.052 0.000 0.982 28 T CA -0.768 61.391 62.100 0.098 0.000 0.978 28 T CB 1.167 70.059 68.868 0.041 0.000 0.930 28 T HN 0.671 nan 8.240 nan 0.000 0.447 29 V N 0.934 120.838 119.914 -0.017 0.000 2.769 29 V HA 0.640 4.767 4.120 0.011 0.000 0.312 29 V C -0.273 175.673 176.094 -0.246 0.000 1.061 29 V CA -1.386 60.779 62.300 -0.224 0.000 0.931 29 V CB 1.449 32.996 31.823 -0.459 0.000 1.010 29 V HN 0.795 nan 8.190 nan 0.000 0.433 30 I N 3.445 123.779 120.570 -0.394 0.000 2.471 30 I HA 0.277 4.453 4.170 0.011 0.000 0.286 30 I C -0.191 175.729 176.117 -0.329 0.000 1.079 30 I CA 0.067 61.167 61.300 -0.333 0.000 1.398 30 I CB 0.613 38.272 38.000 -0.570 0.000 1.403 30 I HN 0.609 nan 8.210 nan 0.000 0.530 31 F N 4.706 124.572 119.950 -0.139 0.000 2.439 31 F HA 0.096 4.629 4.527 0.010 0.000 0.356 31 F C 0.719 176.431 175.800 -0.147 0.000 1.161 31 F CA -0.370 57.540 58.000 -0.151 0.000 1.151 31 F CB -0.008 38.900 39.000 -0.154 0.000 1.222 31 F HN 0.380 nan 8.300 nan 0.000 0.558 32 D N 2.154 122.521 120.400 -0.055 0.000 2.412 32 D HA 0.106 4.753 4.640 0.011 0.000 0.224 32 D C 0.982 177.309 176.300 0.045 0.000 1.093 32 D CA -0.375 53.621 54.000 -0.006 0.000 0.850 32 D CB 0.930 41.724 40.800 -0.011 0.000 1.046 32 D HN 0.495 nan 8.370 nan 0.000 0.507 33 T N 0.362 114.939 114.554 0.037 0.000 3.227 33 T HA 0.124 4.480 4.350 0.011 0.000 0.257 33 T C 1.438 176.335 174.700 0.328 0.000 1.162 33 T CA -0.013 62.167 62.100 0.133 0.000 1.051 33 T CB 0.070 68.923 68.868 -0.025 0.000 0.953 33 T HN 0.344 nan 8.240 nan 0.000 0.535 34 G N 0.779 109.739 108.800 0.267 0.000 3.434 34 G HA2 0.486 4.452 3.960 0.011 0.000 0.258 34 G HA3 0.486 4.452 3.960 0.011 0.000 0.258 34 G C 0.139 175.287 174.900 0.414 0.000 1.128 34 G CA 0.011 45.308 45.100 0.327 0.000 0.792 34 G HN 0.738 nan 8.290 nan 0.000 0.539 35 S N -2.262 113.650 115.700 0.353 0.000 2.661 35 S HA 0.569 5.046 4.470 0.011 0.000 0.268 35 S C -0.146 174.592 174.600 0.230 0.000 1.162 35 S CA -0.295 58.095 58.200 0.317 0.000 0.817 35 S CB 1.444 64.884 63.200 0.401 0.000 1.141 35 S HN -0.031 nan 8.310 nan 0.000 0.477 36 S N 0.051 115.859 115.700 0.181 0.000 2.847 36 S HA 0.395 4.872 4.470 0.011 0.000 0.254 36 S C -0.484 174.188 174.600 0.120 0.000 1.039 36 S CA -0.412 57.870 58.200 0.136 0.000 1.113 36 S CB -0.359 62.907 63.200 0.110 0.000 1.092 36 S HN 0.646 nan 8.310 nan 0.000 0.620 37 N N 1.555 120.352 118.700 0.161 0.000 2.405 37 N HA 0.595 5.341 4.740 0.011 0.000 0.299 37 N C -1.245 174.361 175.510 0.159 0.000 1.075 37 N CA -0.633 52.522 53.050 0.175 0.000 0.884 37 N CB 1.392 40.029 38.487 0.249 0.000 1.194 37 N HN 0.075 nan 8.380 nan 0.000 0.491 38 L N 3.788 125.081 121.223 0.117 0.000 2.296 38 L HA 0.678 5.024 4.340 0.011 0.000 0.286 38 L C -1.348 175.631 176.870 0.181 0.000 1.023 38 L CA -0.568 54.286 54.840 0.022 0.000 0.812 38 L CB 0.094 42.138 42.059 -0.025 0.000 1.223 38 L HN 0.607 nan 8.230 nan 0.000 0.421 39 W N 5.332 126.644 121.300 0.020 0.000 3.083 39 W HA 0.778 5.444 4.660 0.010 0.000 0.333 39 W C -1.724 174.768 176.519 -0.045 0.000 1.217 39 W CA -0.957 56.414 57.345 0.042 0.000 1.170 39 W CB 0.802 30.289 29.460 0.045 0.000 1.437 39 W HN 0.586 nan 8.180 nan 0.000 0.557 40 V N -2.183 117.855 119.914 0.207 0.000 3.078 40 V HA 0.673 4.800 4.120 0.011 0.000 0.311 40 V C -2.760 173.488 176.094 0.256 0.000 1.138 40 V CA -3.057 59.208 62.300 -0.057 0.000 1.007 40 V CB 1.551 32.965 31.823 -0.681 0.000 1.045 40 V HN 0.311 nan 8.190 nan 0.000 0.432 41 P HA 0.337 nan 4.420 nan 0.000 0.270 41 P C -0.373 177.055 177.300 0.214 0.000 1.227 41 P CA 0.302 63.547 63.100 0.242 0.000 0.788 41 P CB 0.491 32.320 31.700 0.215 0.000 0.926 42 S N -1.555 114.236 115.700 0.152 0.000 2.671 42 S HA 0.302 4.778 4.470 0.011 0.000 0.277 42 S C 0.690 175.241 174.600 -0.080 0.000 1.165 42 S CA -0.354 57.895 58.200 0.082 0.000 0.822 42 S CB 0.618 63.874 63.200 0.092 0.000 1.150 42 S HN 0.247 nan 8.310 nan 0.000 0.479 43 V N -0.954 118.781 119.914 -0.297 0.000 3.444 43 V HA 0.084 4.210 4.120 0.011 0.000 0.271 43 V C 1.203 177.087 176.094 -0.350 0.000 1.188 43 V CA 0.957 63.067 62.300 -0.318 0.000 1.168 43 V CB -1.910 29.701 31.823 -0.353 0.000 0.810 43 V HN 0.795 nan 8.190 nan 0.000 0.500 44 Y N -0.068 120.249 120.300 0.028 0.000 2.475 44 Y HA 0.315 4.871 4.550 0.011 0.000 0.289 44 Y C 1.887 177.796 175.900 0.015 0.000 1.121 44 Y CA -0.851 57.259 58.100 0.017 0.000 1.257 44 Y CB -0.819 37.651 38.460 0.016 0.000 1.026 44 Y HN 0.401 nan 8.280 nan 0.000 0.555 45 c N 1.742 120.406 118.600 0.107 0.000 2.576 45 c HA 0.251 4.828 4.570 0.011 0.000 0.401 45 c C 1.866 175.986 174.090 0.051 0.000 1.314 45 c CA 0.306 56.681 56.329 0.078 0.000 1.855 45 c CB -0.693 41.858 42.510 0.069 0.000 2.537 45 c HN 0.596 nan 8.230 nan 0.000 0.578 46 S N 3.546 119.272 115.700 0.044 0.000 2.456 46 S HA 0.038 4.514 4.470 0.011 0.000 0.224 46 S C 0.776 175.387 174.600 0.018 0.000 1.035 46 S CA 0.053 58.270 58.200 0.028 0.000 0.940 46 S CB -0.371 62.844 63.200 0.025 0.000 0.799 46 S HN 0.770 nan 8.310 nan 0.000 0.508 47 S N 2.299 118.008 115.700 0.015 0.000 2.559 47 S HA 0.160 4.637 4.470 0.011 0.000 0.282 47 S C 1.116 175.729 174.600 0.022 0.000 1.336 47 S CA -0.347 57.856 58.200 0.005 0.000 1.037 47 S CB 0.429 63.627 63.200 -0.003 0.000 0.853 47 S HN 0.327 nan 8.310 nan 0.000 0.523 48 L N 3.157 124.376 121.223 -0.006 0.000 1.963 48 L HA -0.218 4.128 4.340 0.011 0.000 0.220 48 L C 2.476 179.469 176.870 0.205 0.000 1.076 48 L CA 2.565 57.406 54.840 0.002 0.000 0.772 48 L CB -1.252 40.681 42.059 -0.209 0.000 0.892 48 L HN 0.875 nan 8.230 nan 0.000 0.435 49 A N -1.715 121.218 122.820 0.188 0.000 2.042 49 A HA -0.298 4.028 4.320 0.011 0.000 0.222 49 A C 2.320 180.016 177.584 0.187 0.000 1.167 49 A CA 2.085 54.246 52.037 0.207 0.000 0.649 49 A CB -1.534 17.461 19.000 -0.008 0.000 0.809 49 A HN 0.696 nan 8.150 nan 0.000 0.457 50 c N -0.270 118.401 118.600 0.118 0.000 2.464 50 c HA -0.008 4.568 4.570 0.011 0.000 0.278 50 c C 3.309 177.462 174.090 0.105 0.000 1.375 50 c CA 0.929 57.325 56.329 0.112 0.000 1.761 50 c CB -1.192 41.363 42.510 0.076 0.000 1.944 50 c HN 0.837 nan 8.230 nan 0.000 0.509 51 S N 2.230 117.988 115.700 0.097 0.000 2.368 51 S HA -0.172 4.305 4.470 0.011 0.000 0.224 51 S C 1.169 175.766 174.600 -0.005 0.000 1.029 51 S CA 1.807 60.040 58.200 0.055 0.000 0.988 51 S CB -0.532 62.713 63.200 0.075 0.000 0.838 51 S HN 0.746 nan 8.310 nan 0.000 0.462 52 D N 0.601 120.955 120.400 -0.076 0.000 2.370 52 D HA 0.167 4.814 4.640 0.011 0.000 0.230 52 D C -0.291 175.716 176.300 -0.488 0.000 1.143 52 D CA -0.264 53.558 54.000 -0.296 0.000 0.834 52 D CB -0.645 39.840 40.800 -0.524 0.000 0.944 52 D HN 0.540 nan 8.370 nan 0.000 0.504 53 H N -0.749 118.250 119.070 -0.119 0.000 2.821 53 H HA 0.384 4.947 4.556 0.010 0.000 0.373 53 H C -0.213 175.095 175.328 -0.032 0.000 1.165 53 H CA -0.950 55.038 56.048 -0.099 0.000 1.154 53 H CB 1.045 30.752 29.762 -0.091 0.000 1.765 53 H HN -0.177 nan 8.280 nan 0.000 0.549 54 N N 1.614 120.361 118.700 0.078 0.000 2.395 54 N HA 0.045 4.791 4.740 0.011 0.000 0.246 54 N C -0.749 174.915 175.510 0.257 0.000 1.246 54 N CA 0.306 53.388 53.050 0.055 0.000 0.879 54 N CB 0.441 38.847 38.487 -0.134 0.000 1.098 54 N HN 0.501 nan 8.380 nan 0.000 0.444 55 Q N 0.751 120.692 119.800 0.234 0.000 2.337 55 Q HA 0.322 4.668 4.340 0.011 0.000 0.270 55 Q C -0.957 175.269 176.000 0.376 0.000 1.043 55 Q CA -0.727 55.249 55.803 0.289 0.000 0.794 55 Q CB 1.855 30.653 28.738 0.100 0.000 1.281 55 Q HN 0.479 nan 8.270 nan 0.000 0.446 56 F N 3.011 123.158 119.950 0.329 0.000 2.543 56 F HA 0.094 4.627 4.527 0.011 0.000 0.375 56 F C 0.033 175.837 175.800 0.006 0.000 1.075 56 F CA 0.080 58.239 58.000 0.265 0.000 1.225 56 F CB 0.415 39.495 39.000 0.133 0.000 1.099 56 F HN 0.449 nan 8.300 nan 0.000 0.561 57 N N 8.692 126.959 118.700 -0.722 0.000 2.501 57 N HA 0.293 5.039 4.740 0.011 0.000 0.245 57 N C -1.842 173.054 175.510 -1.023 0.000 0.974 57 N CA -2.567 50.081 53.050 -0.670 0.000 0.941 57 N CB 1.362 39.604 38.487 -0.408 0.000 1.122 57 N HN 0.281 nan 8.380 nan 0.000 0.507 58 P HA -0.133 nan 4.420 nan 0.000 0.217 58 P C 0.169 177.269 177.300 -0.333 0.000 1.148 58 P CA 1.160 63.818 63.100 -0.736 0.000 0.828 58 P CB 0.517 31.740 31.700 -0.794 0.000 0.783 59 D N 0.122 120.378 120.400 -0.240 0.000 2.310 59 D HA -0.093 4.553 4.640 0.011 0.000 0.212 59 D C 0.410 176.654 176.300 -0.093 0.000 0.965 59 D CA 1.015 54.953 54.000 -0.103 0.000 0.879 59 D CB -0.323 40.428 40.800 -0.081 0.000 0.921 59 D HN 0.267 nan 8.370 nan 0.000 0.510 60 D N -0.469 119.833 120.400 -0.163 0.000 2.427 60 D HA 0.064 4.711 4.640 0.011 0.000 0.224 60 D C -0.224 176.045 176.300 -0.052 0.000 1.157 60 D CA 0.080 54.017 54.000 -0.105 0.000 0.828 60 D CB 0.487 41.204 40.800 -0.138 0.000 0.974 60 D HN -0.167 nan 8.370 nan 0.000 0.498 61 S N -0.444 115.255 115.700 -0.002 0.000 2.502 61 S HA 0.317 4.793 4.470 0.011 0.000 0.304 61 S C 1.082 175.785 174.600 0.170 0.000 1.097 61 S CA -0.633 57.644 58.200 0.128 0.000 1.045 61 S CB 1.118 64.490 63.200 0.287 0.000 1.019 61 S HN 0.075 nan 8.310 nan 0.000 0.481 62 S N 2.263 118.051 115.700 0.148 0.000 2.528 62 S HA -0.016 4.461 4.470 0.011 0.000 0.219 62 S C 1.181 175.876 174.600 0.159 0.000 0.985 62 S CA 0.727 59.007 58.200 0.133 0.000 0.914 62 S CB -0.436 62.818 63.200 0.090 0.000 0.776 62 S HN 0.815 nan 8.310 nan 0.000 0.526 63 T N -1.109 113.569 114.554 0.206 0.000 3.134 63 T HA 0.370 4.726 4.350 0.011 0.000 0.260 63 T C -0.141 174.723 174.700 0.273 0.000 1.027 63 T CA -0.648 61.572 62.100 0.200 0.000 0.913 63 T CB -0.620 68.349 68.868 0.168 0.000 1.046 63 T HN 0.274 nan 8.240 nan 0.000 0.553 64 F N 2.859 122.935 119.950 0.210 0.000 2.443 64 F HA 0.469 5.002 4.527 0.011 0.000 0.353 64 F C 0.093 176.015 175.800 0.203 0.000 1.101 64 F CA -0.960 57.202 58.000 0.270 0.000 1.226 64 F CB 0.617 39.822 39.000 0.341 0.000 1.140 64 F HN 0.086 nan 8.300 nan 0.000 0.557 65 E N 4.534 124.320 120.200 -0.689 0.000 2.199 65 E HA 0.583 4.940 4.350 0.011 0.000 0.265 65 E C -0.916 175.227 176.600 -0.761 0.000 0.882 65 E CA -1.093 55.022 56.400 -0.474 0.000 0.759 65 E CB 1.715 31.258 29.700 -0.262 0.000 1.148 65 E HN 0.752 nan 8.360 nan 0.000 0.412 66 A N 2.200 124.783 122.820 -0.395 0.000 2.257 66 A HA 0.710 5.036 4.320 0.011 0.000 0.289 66 A C 0.219 177.791 177.584 -0.020 0.000 1.095 66 A CA -0.229 51.728 52.037 -0.134 0.000 0.836 66 A CB 0.887 20.002 19.000 0.191 0.000 1.111 66 A HN 0.631 nan 8.150 nan 0.000 0.497 67 T N -3.225 111.348 114.554 0.032 0.000 2.838 67 T HA 0.529 4.885 4.350 0.011 0.000 0.292 67 T C 0.439 175.147 174.700 0.013 0.000 1.113 67 T CA 0.154 62.274 62.100 0.033 0.000 1.008 67 T CB 1.103 70.004 68.868 0.054 0.000 1.259 67 T HN 0.630 nan 8.240 nan 0.000 0.520 68 S N -0.656 115.046 115.700 0.004 0.000 2.548 68 S HA 0.163 4.639 4.470 0.011 0.000 0.215 68 S C 0.687 175.273 174.600 -0.022 0.000 0.976 68 S CA -0.230 57.963 58.200 -0.012 0.000 0.908 68 S CB -0.277 62.917 63.200 -0.010 0.000 0.781 68 S HN 0.702 nan 8.310 nan 0.000 0.519 69 Q N 1.673 121.460 119.800 -0.022 0.000 2.340 69 Q HA 0.244 4.591 4.340 0.011 0.000 0.249 69 Q C 0.109 176.080 176.000 -0.047 0.000 0.957 69 Q CA -0.043 55.741 55.803 -0.032 0.000 0.882 69 Q CB 0.625 29.344 28.738 -0.032 0.000 1.235 69 Q HN 0.175 nan 8.270 nan 0.000 0.439 70 E N 2.034 122.206 120.200 -0.048 0.000 2.283 70 E HA 0.389 4.745 4.350 0.011 0.000 0.267 70 E C -1.646 174.917 176.600 -0.062 0.000 1.045 70 E CA -0.601 55.765 56.400 -0.056 0.000 0.884 70 E CB 1.252 30.921 29.700 -0.051 0.000 1.106 70 E HN 0.372 nan 8.360 nan 0.000 0.408 71 L N 1.600 122.779 121.223 -0.075 0.000 2.431 71 L HA 0.446 4.792 4.340 0.011 0.000 0.266 71 L C -1.261 175.545 176.870 -0.107 0.000 0.978 71 L CA -0.228 54.561 54.840 -0.084 0.000 0.822 71 L CB 2.176 44.183 42.059 -0.088 0.000 1.310 71 L HN 0.382 nan 8.230 nan 0.000 0.409 72 S N 4.690 120.324 115.700 -0.110 0.000 2.547 72 S HA 0.856 5.333 4.470 0.011 0.000 0.281 72 S C -1.287 173.221 174.600 -0.154 0.000 1.118 72 S CA -0.429 57.693 58.200 -0.130 0.000 0.947 72 S CB 0.941 64.084 63.200 -0.095 0.000 1.053 72 S HN 0.494 nan 8.310 nan 0.000 0.482 73 I N 3.524 123.969 120.570 -0.209 0.000 2.534 73 I HA 0.280 4.457 4.170 0.011 0.000 0.286 73 I C -0.564 175.351 176.117 -0.337 0.000 1.094 73 I CA -0.511 60.615 61.300 -0.291 0.000 1.055 73 I CB 2.439 40.219 38.000 -0.366 0.000 1.225 73 I HN 0.437 nan 8.210 nan 0.000 0.435 74 T N 4.475 118.861 114.554 -0.280 0.000 2.837 74 T HA 0.593 4.949 4.350 0.011 0.000 0.285 74 T C -0.677 173.865 174.700 -0.264 0.000 0.984 74 T CA -0.370 61.632 62.100 -0.164 0.000 1.049 74 T CB 0.843 69.672 68.868 -0.064 0.000 0.947 74 T HN 0.193 nan 8.240 nan 0.000 0.472 75 Y N -0.054 120.319 120.300 0.122 0.000 2.631 75 Y HA 0.567 5.123 4.550 0.011 0.000 0.328 75 Y C 1.693 177.654 175.900 0.102 0.000 1.118 75 Y CA -0.900 57.285 58.100 0.143 0.000 1.206 75 Y CB 0.699 39.286 38.460 0.211 0.000 1.337 75 Y HN 0.693 nan 8.280 nan 0.000 0.515 76 G N -0.259 108.709 108.800 0.280 0.000 2.459 76 G HA2 -0.135 3.832 3.960 0.011 0.000 0.217 76 G HA3 -0.135 3.832 3.960 0.011 0.000 0.217 76 G C 0.240 175.195 174.900 0.092 0.000 1.183 76 G CA 1.173 46.354 45.100 0.134 0.000 0.776 76 G HN 0.563 nan 8.290 nan 0.000 0.552 77 T N -1.204 113.413 114.554 0.105 0.000 2.853 77 T HA 0.596 4.953 4.350 0.011 0.000 0.317 77 T C 0.289 175.121 174.700 0.220 0.000 1.059 77 T CA 0.184 62.237 62.100 -0.078 0.000 0.954 77 T CB 1.077 69.792 68.868 -0.255 0.000 0.994 77 T HN 1.589 nan 8.240 nan 0.000 0.479 78 G N 2.352 111.350 108.800 0.330 0.000 2.592 78 G HA2 0.366 4.332 3.960 0.011 0.000 0.684 78 G HA3 0.366 4.332 3.960 0.011 0.000 0.684 78 G C -0.457 174.730 174.900 0.478 0.000 1.291 78 G CA -0.366 45.126 45.100 0.654 0.000 0.891 78 G HN 2.125 nan 8.290 nan 0.000 0.544 79 S N -1.970 113.956 115.700 0.376 0.000 2.643 79 S HA 0.916 5.393 4.470 0.011 0.000 0.266 79 S C -0.773 173.818 174.600 -0.015 0.000 1.130 79 S CA 0.338 58.655 58.200 0.195 0.000 0.817 79 S CB 1.845 65.089 63.200 0.074 0.000 1.107 79 S HN 2.670 nan 8.310 nan 0.000 0.471 80 M N -0.672 118.810 119.600 -0.197 0.000 2.682 80 M HA 0.863 5.350 4.480 0.011 0.000 0.272 80 M C -1.304 174.825 176.300 -0.285 0.000 1.232 80 M CA -0.283 54.791 55.300 -0.377 0.000 0.849 80 M CB 1.410 33.454 32.600 -0.928 0.000 1.695 80 M HN 0.931 nan 8.290 nan 0.000 0.481 81 T N -1.006 113.405 114.554 -0.237 0.000 2.900 81 T HA 1.018 5.375 4.350 0.011 0.000 0.295 81 T C -0.201 174.403 174.700 -0.160 0.000 1.044 81 T CA -0.201 61.797 62.100 -0.170 0.000 0.995 81 T CB 1.738 70.543 68.868 -0.106 0.000 1.072 81 T HN 1.457 nan 8.240 nan 0.000 0.473 82 G N 0.530 109.256 108.800 -0.123 0.000 2.561 82 G HA2 0.609 4.576 3.960 0.011 0.000 0.310 82 G HA3 0.609 4.576 3.960 0.011 0.000 0.310 82 G C -2.003 172.859 174.900 -0.063 0.000 1.292 82 G CA -0.705 44.348 45.100 -0.077 0.000 0.811 82 G HN 0.901 nan 8.290 nan 0.000 0.482 83 I N -0.110 120.436 120.570 -0.039 0.000 2.689 83 I HA 0.685 4.862 4.170 0.011 0.000 0.299 83 I C -1.187 174.885 176.117 -0.075 0.000 1.059 83 I CA -0.878 60.392 61.300 -0.050 0.000 1.055 83 I CB 1.847 39.816 38.000 -0.052 0.000 1.243 83 I HN 0.387 nan 8.210 nan 0.000 0.425 84 L N 5.635 126.797 121.223 -0.103 0.000 2.379 84 L HA 0.786 5.133 4.340 0.011 0.000 0.269 84 L C 0.475 177.221 176.870 -0.206 0.000 1.084 84 L CA 0.128 54.849 54.840 -0.199 0.000 0.802 84 L CB 1.523 43.474 42.059 -0.179 0.000 1.175 84 L HN 0.758 nan 8.230 nan 0.000 0.448 85 G N 0.002 108.550 108.800 -0.419 0.000 2.660 85 G HA2 0.564 4.531 3.960 0.011 0.000 0.290 85 G HA3 0.564 4.531 3.960 0.011 0.000 0.290 85 G C -2.184 172.456 174.900 -0.434 0.000 1.432 85 G CA -0.342 44.587 45.100 -0.287 0.000 0.807 85 G HN 0.195 nan 8.290 nan 0.000 0.485 86 Y N -0.080 120.032 120.300 -0.315 0.000 2.468 86 Y HA 0.739 5.295 4.550 0.011 0.000 0.342 86 Y C 0.079 176.045 175.900 0.111 0.000 1.021 86 Y CA -0.319 57.753 58.100 -0.048 0.000 1.079 86 Y CB 2.841 41.231 38.460 -0.118 0.000 1.226 86 Y HN 0.583 nan 8.280 nan 0.000 0.460 87 D N -0.998 119.643 120.400 0.401 0.000 2.804 87 D HA 0.116 4.762 4.640 0.011 0.000 0.309 87 D C -1.444 174.955 176.300 0.164 0.000 1.311 87 D CA -0.564 53.625 54.000 0.316 0.000 0.765 87 D CB 1.806 42.863 40.800 0.430 0.000 1.293 87 D HN 0.368 nan 8.370 nan 0.000 0.434 88 T N 0.841 115.469 114.554 0.123 0.000 2.739 88 T HA 0.407 4.764 4.350 0.011 0.000 0.298 88 T C 0.009 174.711 174.700 0.003 0.000 0.929 88 T CA -0.294 61.844 62.100 0.064 0.000 1.014 88 T CB 0.360 69.276 68.868 0.080 0.000 0.914 88 T HN 0.103 nan 8.240 nan 0.000 0.509 89 V N 5.314 125.203 119.914 -0.042 0.000 2.406 89 V HA 0.252 4.379 4.120 0.011 0.000 0.272 89 V C 0.145 176.234 176.094 -0.009 0.000 1.043 89 V CA -0.737 61.513 62.300 -0.084 0.000 0.915 89 V CB 1.144 32.880 31.823 -0.145 0.000 0.988 89 V HN 0.774 nan 8.190 nan 0.000 0.466 90 Q N 3.524 123.334 119.800 0.016 0.000 2.360 90 Q HA 0.570 4.917 4.340 0.011 0.000 0.254 90 Q C -0.683 175.351 176.000 0.056 0.000 0.975 90 Q CA -0.014 55.814 55.803 0.041 0.000 0.912 90 Q CB 2.012 30.780 28.738 0.049 0.000 1.212 90 Q HN 0.590 nan 8.270 nan 0.000 0.452 91 V N 2.183 122.138 119.914 0.068 0.000 2.531 91 V HA 0.678 4.804 4.120 0.011 0.000 0.301 91 V C 0.688 176.841 176.094 0.098 0.000 1.034 91 V CA 0.280 62.647 62.300 0.111 0.000 0.865 91 V CB 1.345 33.249 31.823 0.135 0.000 0.995 91 V HN 0.928 nan 8.190 nan 0.000 0.424 92 G N 4.505 113.361 108.800 0.094 0.000 2.258 92 G HA2 -0.005 3.961 3.960 0.011 0.000 0.274 92 G HA3 -0.005 3.961 3.960 0.011 0.000 0.274 92 G C 1.396 176.330 174.900 0.058 0.000 1.021 92 G CA 1.294 46.428 45.100 0.058 0.000 0.798 92 G HN 2.492 nan 8.290 nan 0.000 0.507 93 G N -1.439 107.396 108.800 0.058 0.000 2.313 93 G HA2 -0.220 3.746 3.960 0.011 0.000 0.215 93 G HA3 -0.220 3.746 3.960 0.011 0.000 0.215 93 G C 0.519 175.449 174.900 0.049 0.000 1.023 93 G CA 0.125 45.256 45.100 0.051 0.000 0.626 93 G HN 1.205 nan 8.290 nan 0.000 0.503 94 I N 2.458 123.060 120.570 0.053 0.000 2.638 94 I HA 0.407 4.583 4.170 0.011 0.000 0.286 94 I C 0.288 176.430 176.117 0.041 0.000 1.088 94 I CA -0.076 61.252 61.300 0.046 0.000 1.397 94 I CB 1.518 39.548 38.000 0.049 0.000 1.414 94 I HN 0.193 nan 8.210 nan 0.000 0.566 95 S N 3.430 119.150 115.700 0.035 0.000 2.488 95 S HA 0.138 4.615 4.470 0.011 0.000 0.310 95 S C -0.375 174.242 174.600 0.029 0.000 1.093 95 S CA -0.769 57.452 58.200 0.034 0.000 1.129 95 S CB 0.443 63.664 63.200 0.035 0.000 0.989 95 S HN 0.533 nan 8.310 nan 0.000 0.479 96 D N 3.984 124.400 120.400 0.027 0.000 2.498 96 D HA 0.076 4.722 4.640 0.011 0.000 0.229 96 D C 0.611 176.932 176.300 0.035 0.000 1.188 96 D CA -0.107 53.907 54.000 0.024 0.000 1.028 96 D CB -0.096 40.715 40.800 0.018 0.000 1.087 96 D HN 0.545 nan 8.370 nan 0.000 0.510 97 T N 1.418 115.995 114.554 0.039 0.000 2.932 97 T HA 0.062 4.419 4.350 0.011 0.000 0.312 97 T C 0.681 175.428 174.700 0.078 0.000 1.071 97 T CA -0.725 61.407 62.100 0.054 0.000 1.128 97 T CB 0.318 69.210 68.868 0.040 0.000 0.984 97 T HN 0.457 nan 8.240 nan 0.000 0.549 98 N N 0.784 119.550 118.700 0.109 0.000 2.650 98 N HA -0.206 4.540 4.740 0.011 0.000 0.272 98 N C -0.754 174.915 175.510 0.265 0.000 1.058 98 N CA 0.762 53.919 53.050 0.178 0.000 0.765 98 N CB -0.542 37.998 38.487 0.089 0.000 0.902 98 N HN 0.907 nan 8.380 nan 0.000 0.551 99 Q N 1.622 121.562 119.800 0.235 0.000 2.316 99 Q HA 0.610 4.956 4.340 0.011 0.000 0.264 99 Q C -0.696 175.361 176.000 0.094 0.000 0.987 99 Q CA -0.777 55.116 55.803 0.149 0.000 0.852 99 Q CB 1.159 29.941 28.738 0.073 0.000 1.287 99 Q HN 0.496 nan 8.270 nan 0.000 0.448 100 I N 5.464 125.944 120.570 -0.149 0.000 2.472 100 I HA 0.586 4.763 4.170 0.011 0.000 0.290 100 I C -1.181 174.911 176.117 -0.041 0.000 1.016 100 I CA -0.547 60.475 61.300 -0.463 0.000 1.348 100 I CB 0.265 37.855 38.000 -0.683 0.000 1.417 100 I HN 0.756 nan 8.210 nan 0.000 0.521 101 F N 4.917 124.726 119.950 -0.236 0.000 2.773 101 F HA 0.739 5.273 4.527 0.011 0.000 0.314 101 F C -0.629 175.135 175.800 -0.060 0.000 1.160 101 F CA -1.127 56.799 58.000 -0.123 0.000 0.920 101 F CB 0.574 39.481 39.000 -0.154 0.000 1.323 101 F HN 0.432 nan 8.300 nan 0.000 0.457 102 G N 1.618 110.390 108.800 -0.046 0.000 2.332 102 G HA2 0.576 4.543 3.960 0.011 0.000 0.310 102 G HA3 0.576 4.543 3.960 0.011 0.000 0.310 102 G C -1.717 173.204 174.900 0.035 0.000 1.123 102 G CA -0.751 44.319 45.100 -0.051 0.000 0.873 102 G HN 0.628 nan 8.290 nan 0.000 0.460 103 L N 2.853 124.047 121.223 -0.049 0.000 2.255 103 L HA 0.293 4.640 4.340 0.011 0.000 0.289 103 L C 1.035 177.977 176.870 0.120 0.000 1.046 103 L CA -0.249 54.654 54.840 0.106 0.000 0.816 103 L CB 1.178 43.332 42.059 0.160 0.000 1.197 103 L HN 0.608 nan 8.230 nan 0.000 0.427 104 S N 1.356 117.134 115.700 0.130 0.000 2.603 104 S HA 0.339 4.815 4.470 0.011 0.000 0.268 104 S C 0.521 175.158 174.600 0.061 0.000 1.317 104 S CA -0.579 57.631 58.200 0.017 0.000 1.012 104 S CB 1.546 64.713 63.200 -0.055 0.000 0.926 104 S HN 0.686 nan 8.310 nan 0.000 0.539 105 E N -0.319 119.883 120.200 0.002 0.000 2.500 105 E HA 0.153 4.510 4.350 0.011 0.000 0.217 105 E C -0.480 176.121 176.600 0.002 0.000 0.848 105 E CA 0.307 56.729 56.400 0.037 0.000 1.217 105 E CB 1.062 30.776 29.700 0.024 0.000 1.217 105 E HN 0.884 nan 8.360 nan 0.000 0.573 106 T N -0.954 113.572 114.554 -0.048 0.000 2.956 106 T HA 0.522 4.879 4.350 0.011 0.000 0.312 106 T C -0.744 173.899 174.700 -0.095 0.000 1.151 106 T CA -0.881 61.189 62.100 -0.051 0.000 1.024 106 T CB 2.236 71.077 68.868 -0.045 0.000 1.140 106 T HN -0.132 nan 8.240 nan 0.000 0.473 107 E N 2.003 122.165 120.200 -0.064 0.000 2.761 107 E HA 0.334 4.690 4.350 0.011 0.000 0.266 107 E C -2.891 173.687 176.600 -0.038 0.000 1.097 107 E CA -1.739 54.617 56.400 -0.073 0.000 0.773 107 E CB 1.621 31.286 29.700 -0.057 0.000 1.453 107 E HN 0.414 nan 8.360 nan 0.000 0.388 108 P HA 0.377 nan 4.420 nan 0.000 0.286 108 P C -0.208 177.129 177.300 0.062 0.000 1.269 108 P CA -0.056 63.054 63.100 0.016 0.000 0.787 108 P CB 1.403 33.116 31.700 0.022 0.000 0.920 109 G N 1.807 110.639 108.800 0.053 0.000 3.055 109 G HA2 -0.005 3.962 3.960 0.011 0.000 0.685 109 G HA3 -0.005 3.962 3.960 0.011 0.000 0.685 109 G C 0.665 175.609 174.900 0.074 0.000 1.212 109 G CA -0.067 45.112 45.100 0.132 0.000 0.822 109 G HN 0.499 nan 8.290 nan 0.000 0.610 110 S N 0.918 116.675 115.700 0.093 0.000 2.481 110 S HA -0.008 4.468 4.470 0.011 0.000 0.231 110 S C 2.130 176.834 174.600 0.174 0.000 0.996 110 S CA 1.975 60.177 58.200 0.003 0.000 0.942 110 S CB -0.424 62.780 63.200 0.006 0.000 0.768 110 S HN 1.778 nan 8.310 nan 0.000 0.520 111 F N 1.896 121.950 119.950 0.174 0.000 2.186 111 F HA 0.218 4.752 4.527 0.011 0.000 0.299 111 F C 1.764 177.667 175.800 0.173 0.000 1.090 111 F CA 0.502 58.648 58.000 0.244 0.000 1.307 111 F CB -0.759 38.353 39.000 0.186 0.000 1.019 111 F HN 0.134 nan 8.300 nan 0.000 0.489 112 L N -0.819 119.776 121.223 -1.047 0.000 2.191 112 L HA -0.196 4.150 4.340 0.011 0.000 0.212 112 L C 2.514 179.178 176.870 -0.344 0.000 1.103 112 L CA 1.278 55.595 54.840 -0.871 0.000 0.769 112 L CB -0.828 40.772 42.059 -0.764 0.000 0.908 112 L HN 0.314 nan 8.230 nan 0.000 0.438 113 Y N -0.094 120.031 120.300 -0.291 0.000 2.114 113 Y HA -0.311 4.245 4.550 0.010 0.000 0.284 113 Y C 2.122 177.969 175.900 -0.088 0.000 1.143 113 Y CA 1.704 59.682 58.100 -0.204 0.000 1.135 113 Y CB -0.397 37.811 38.460 -0.421 0.000 0.980 113 Y HN 0.078 nan 8.280 nan 0.000 0.499 114 Y N 0.368 120.696 120.300 0.047 0.000 2.632 114 Y HA 0.270 4.827 4.550 0.012 0.000 0.301 114 Y C 1.196 177.043 175.900 -0.089 0.000 1.172 114 Y CA -0.101 57.981 58.100 -0.030 0.000 1.328 114 Y CB -1.030 37.503 38.460 0.122 0.000 1.016 114 Y HN 0.139 nan 8.280 nan 0.000 0.529 115 A N 1.820 124.612 122.820 -0.047 0.000 2.331 115 A HA 0.323 4.650 4.320 0.011 0.000 0.283 115 A C -1.587 175.820 177.584 -0.295 0.000 1.142 115 A CA -1.466 50.444 52.037 -0.213 0.000 0.812 115 A CB 0.191 18.798 19.000 -0.655 0.000 1.074 115 A HN 0.038 nan 8.150 nan 0.000 0.497 116 P HA 0.078 nan 4.420 nan 0.000 0.269 116 P C -0.734 176.298 177.300 -0.447 0.000 1.376 116 P CA 0.618 63.499 63.100 -0.364 0.000 0.775 116 P CB -0.899 30.505 31.700 -0.493 0.000 1.345 117 F N -3.019 116.729 119.950 -0.337 0.000 2.626 117 F HA 0.547 5.081 4.527 0.010 0.000 0.311 117 F C 0.397 176.076 175.800 -0.203 0.000 1.088 117 F CA -1.172 56.606 58.000 -0.370 0.000 0.949 117 F CB 0.449 39.170 39.000 -0.465 0.000 1.322 117 F HN -0.434 nan 8.300 nan 0.000 0.461 118 D N 0.715 121.108 120.400 -0.011 0.000 2.269 118 D HA 0.268 4.915 4.640 0.011 0.000 0.220 118 D C 0.816 176.997 176.300 -0.199 0.000 0.962 118 D CA 1.219 55.178 54.000 -0.068 0.000 0.884 118 D CB 0.371 41.287 40.800 0.193 0.000 1.023 118 D HN 0.774 nan 8.370 nan 0.000 0.484 119 G N -0.291 108.386 108.800 -0.206 0.000 3.086 119 G HA2 0.678 4.644 3.960 0.011 0.000 0.282 119 G HA3 0.678 4.644 3.960 0.011 0.000 0.282 119 G C -1.275 173.238 174.900 -0.645 0.000 1.343 119 G CA -0.587 44.103 45.100 -0.684 0.000 0.895 119 G HN 0.009 nan 8.290 nan 0.000 0.557 120 I N 0.234 120.219 120.570 -0.975 0.000 2.533 120 I HA 0.384 4.560 4.170 0.011 0.000 0.290 120 I C -1.142 174.644 176.117 -0.552 0.000 1.056 120 I CA -0.564 60.334 61.300 -0.670 0.000 1.057 120 I CB 2.458 40.115 38.000 -0.571 0.000 1.240 120 I HN 0.254 nan 8.210 nan 0.000 0.423 121 L N 5.594 126.504 121.223 -0.522 0.000 2.277 121 L HA 0.636 4.982 4.340 0.011 0.000 0.284 121 L C 0.470 177.192 176.870 -0.246 0.000 1.028 121 L CA -0.237 54.345 54.840 -0.431 0.000 0.835 121 L CB 0.874 42.510 42.059 -0.705 0.000 1.215 121 L HN 0.765 nan 8.230 nan 0.000 0.425 122 G N 4.573 113.326 108.800 -0.078 0.000 2.442 122 G HA2 0.368 4.334 3.960 0.011 0.000 0.249 122 G HA3 0.368 4.334 3.960 0.011 0.000 0.249 122 G C 0.050 174.960 174.900 0.016 0.000 1.263 122 G CA -0.410 44.706 45.100 0.028 0.000 0.846 122 G HN 0.726 nan 8.290 nan 0.000 0.555 123 L N 1.624 122.869 121.223 0.036 0.000 3.202 123 L HA 0.355 4.701 4.340 0.011 0.000 0.278 123 L C 1.298 178.335 176.870 0.279 0.000 1.268 123 L CA -0.251 54.576 54.840 -0.022 0.000 1.034 123 L CB 0.105 41.969 42.059 -0.325 0.000 1.407 123 L HN 0.647 nan 8.230 nan 0.000 0.581 124 A N -1.156 121.844 122.820 0.300 0.000 2.951 124 A HA 0.605 4.932 4.320 0.011 0.000 0.239 124 A C -0.970 176.694 177.584 0.134 0.000 1.623 124 A CA -0.195 52.045 52.037 0.338 0.000 0.868 124 A CB 0.185 19.363 19.000 0.297 0.000 1.712 124 A HN 0.084 nan 8.150 nan 0.000 0.558 125 Y N 0.112 120.355 120.300 -0.096 0.000 2.307 125 Y HA 0.308 4.864 4.550 0.010 0.000 0.324 125 Y C -1.172 174.700 175.900 -0.047 0.000 1.238 125 Y CA -1.597 56.441 58.100 -0.104 0.000 1.280 125 Y CB 0.416 38.737 38.460 -0.232 0.000 1.248 125 Y HN 0.423 nan 8.280 nan 0.000 0.508 126 P HA -0.177 nan 4.420 nan 0.000 0.219 126 P C 1.039 178.366 177.300 0.044 0.000 1.146 126 P CA 1.873 65.025 63.100 0.086 0.000 0.808 126 P CB 0.081 31.834 31.700 0.089 0.000 0.779 127 S N 1.510 117.225 115.700 0.026 0.000 2.374 127 S HA -0.176 4.301 4.470 0.011 0.000 0.227 127 S C 1.999 176.564 174.600 -0.059 0.000 1.037 127 S CA 1.653 59.833 58.200 -0.034 0.000 1.024 127 S CB -1.516 61.631 63.200 -0.088 0.000 0.861 127 S HN 0.389 nan 8.310 nan 0.000 0.456 128 I N -0.193 120.331 120.570 -0.077 0.000 3.812 128 I HA 0.283 4.459 4.170 0.011 0.000 0.320 128 I C 0.641 176.741 176.117 -0.028 0.000 1.276 128 I CA -0.323 60.919 61.300 -0.097 0.000 1.164 128 I CB -0.094 37.781 38.000 -0.209 0.000 1.009 128 I HN 0.085 nan 8.210 nan 0.000 0.431 129 S N 2.350 118.052 115.700 0.004 0.000 2.505 129 S HA 0.600 5.076 4.470 0.011 0.000 0.276 129 S C 0.598 175.202 174.600 0.006 0.000 1.274 129 S CA -0.434 57.781 58.200 0.025 0.000 1.053 129 S CB 0.539 63.764 63.200 0.041 0.000 0.919 129 S HN 0.484 nan 8.310 nan 0.000 0.490 130 A N 4.491 127.313 122.820 0.004 0.000 2.520 130 A HA 0.466 4.792 4.320 0.011 0.000 0.245 130 A C 1.255 178.830 177.584 -0.015 0.000 1.072 130 A CA 0.411 52.438 52.037 -0.017 0.000 0.761 130 A CB -0.615 18.367 19.000 -0.031 0.000 1.004 130 A HN 1.775 nan 8.150 nan 0.000 0.499 131 S N 0.905 116.591 115.700 -0.023 0.000 3.270 131 S HA -0.192 4.284 4.470 0.011 0.000 0.293 131 S C 1.410 176.003 174.600 -0.011 0.000 1.278 131 S CA 1.759 59.946 58.200 -0.022 0.000 1.038 131 S CB -1.881 61.300 63.200 -0.032 0.000 1.218 131 S HN 2.800 nan 8.310 nan 0.000 0.659 132 G N 0.363 109.160 108.800 -0.004 0.000 2.249 132 G HA2 -0.019 3.948 3.960 0.011 0.000 0.273 132 G HA3 -0.019 3.948 3.960 0.011 0.000 0.273 132 G C 0.099 175.006 174.900 0.013 0.000 1.036 132 G CA 0.364 45.469 45.100 0.008 0.000 0.824 132 G HN 1.943 nan 8.290 nan 0.000 0.504 133 A N 0.439 123.262 122.820 0.005 0.000 2.454 133 A HA 0.609 4.935 4.320 0.011 0.000 0.260 133 A C 1.051 178.647 177.584 0.019 0.000 1.106 133 A CA 0.863 52.896 52.037 -0.007 0.000 0.780 133 A CB 0.234 19.225 19.000 -0.016 0.000 1.044 133 A HN 0.974 nan 8.150 nan 0.000 0.498 134 T N 6.156 120.724 114.554 0.023 0.000 2.792 134 T HA 0.255 4.611 4.350 0.011 0.000 0.286 134 T C -2.268 172.465 174.700 0.056 0.000 0.970 134 T CA -0.036 62.094 62.100 0.050 0.000 1.187 134 T CB -0.226 68.680 68.868 0.063 0.000 0.915 134 T HN 0.494 nan 8.240 nan 0.000 0.529 135 P HA 0.085 nan 4.420 nan 0.000 0.269 135 P C 1.097 178.450 177.300 0.087 0.000 1.209 135 P CA -0.362 62.789 63.100 0.085 0.000 0.776 135 P CB 0.497 32.262 31.700 0.110 0.000 0.876 136 V N 2.190 122.147 119.914 0.071 0.000 2.287 136 V HA -0.273 3.854 4.120 0.011 0.000 0.248 136 V C 1.931 178.072 176.094 0.079 0.000 1.053 136 V CA 1.888 64.224 62.300 0.060 0.000 1.027 136 V CB -1.296 30.550 31.823 0.039 0.000 0.646 136 V HN 0.533 nan 8.190 nan 0.000 0.447 137 F N 1.489 121.447 119.950 0.014 0.000 2.126 137 F HA -0.202 4.332 4.527 0.011 0.000 0.299 137 F C 2.004 177.895 175.800 0.150 0.000 1.096 137 F CA 2.118 60.152 58.000 0.057 0.000 1.255 137 F CB -0.446 38.562 39.000 0.013 0.000 0.997 137 F HN 0.269 nan 8.300 nan 0.000 0.479 138 D N -0.409 120.082 120.400 0.152 0.000 2.092 138 D HA -0.233 4.413 4.640 0.011 0.000 0.193 138 D C 1.952 178.309 176.300 0.094 0.000 0.994 138 D CA 1.697 55.788 54.000 0.151 0.000 0.828 138 D CB -0.485 40.409 40.800 0.157 0.000 0.963 138 D HN 0.227 nan 8.370 nan 0.000 0.450 139 N N -0.402 118.334 118.700 0.060 0.000 2.166 139 N HA -0.081 4.666 4.740 0.011 0.000 0.186 139 N C 1.602 177.113 175.510 0.001 0.000 1.019 139 N CA 0.669 53.744 53.050 0.041 0.000 0.856 139 N CB -0.021 38.496 38.487 0.050 0.000 0.993 139 N HN 0.122 nan 8.380 nan 0.000 0.426 140 L N -0.989 120.204 121.223 -0.050 0.000 1.994 140 L HA -0.178 4.169 4.340 0.011 0.000 0.208 140 L C 2.305 179.140 176.870 -0.058 0.000 1.071 140 L CA 1.196 55.986 54.840 -0.083 0.000 0.745 140 L CB -0.753 41.202 42.059 -0.174 0.000 0.892 140 L HN 0.442 nan 8.230 nan 0.000 0.431 141 W N 2.034 123.158 121.300 -0.293 0.000 2.338 141 W HA -0.227 4.440 4.660 0.011 0.000 0.304 141 W C 1.951 178.422 176.519 -0.080 0.000 1.212 141 W CA 1.682 58.912 57.345 -0.192 0.000 1.264 141 W CB -0.065 29.286 29.460 -0.181 0.000 1.142 141 W HN 0.306 nan 8.180 nan 0.000 0.512 142 D N -0.059 120.311 120.400 -0.051 0.000 2.178 142 D HA -0.199 4.448 4.640 0.011 0.000 0.201 142 D C 1.846 178.047 176.300 -0.166 0.000 0.980 142 D CA 1.441 55.368 54.000 -0.122 0.000 0.842 142 D CB -0.592 40.205 40.800 -0.004 0.000 0.948 142 D HN 0.446 nan 8.370 nan 0.000 0.472 143 Q N -0.546 119.178 119.800 -0.126 0.000 2.360 143 Q HA 0.262 4.608 4.340 0.011 0.000 0.202 143 Q C 0.866 176.777 176.000 -0.150 0.000 0.915 143 Q CA 0.313 56.051 55.803 -0.109 0.000 0.943 143 Q CB 0.827 29.533 28.738 -0.053 0.000 1.064 143 Q HN 0.227 nan 8.270 nan 0.000 0.511 144 G N 1.505 110.158 108.800 -0.244 0.000 2.246 144 G HA2 -0.265 3.701 3.960 0.011 0.000 0.273 144 G HA3 -0.265 3.701 3.960 0.011 0.000 0.273 144 G C 0.429 175.259 174.900 -0.116 0.000 1.055 144 G CA 0.158 45.101 45.100 -0.262 0.000 0.851 144 G HN 0.382 nan 8.290 nan 0.000 0.500 145 L N -0.975 120.209 121.223 -0.064 0.000 2.558 145 L HA 0.294 4.641 4.340 0.011 0.000 0.225 145 L C 1.129 178.021 176.870 0.037 0.000 1.128 145 L CA 0.605 55.439 54.840 -0.011 0.000 0.868 145 L CB 0.059 42.112 42.059 -0.010 0.000 1.006 145 L HN 0.407 nan 8.230 nan 0.000 0.454 146 V N -5.528 114.435 119.914 0.081 0.000 2.876 146 V HA 0.435 4.561 4.120 0.011 0.000 0.312 146 V C 0.789 177.061 176.094 0.297 0.000 1.085 146 V CA -0.452 61.959 62.300 0.186 0.000 0.945 146 V CB 1.617 33.565 31.823 0.208 0.000 1.017 146 V HN 0.080 nan 8.190 nan 0.000 0.428 147 S N 2.240 118.111 115.700 0.285 0.000 2.362 147 S HA 0.063 4.540 4.470 0.011 0.000 0.221 147 S C 0.643 175.532 174.600 0.482 0.000 1.032 147 S CA 0.436 58.817 58.200 0.303 0.000 0.973 147 S CB -0.388 62.931 63.200 0.199 0.000 0.849 147 S HN 0.867 nan 8.310 nan 0.000 0.465 148 Q N 0.844 120.870 119.800 0.376 0.000 2.306 148 Q HA 0.381 4.727 4.340 0.011 0.000 0.265 148 Q C -1.353 174.688 176.000 0.068 0.000 1.022 148 Q CA -0.559 55.379 55.803 0.225 0.000 0.853 148 Q CB 1.404 30.247 28.738 0.175 0.000 1.327 148 Q HN 0.072 nan 8.270 nan 0.000 0.449 149 D N 2.366 122.530 120.400 -0.392 0.000 3.008 149 D HA 0.217 4.864 4.640 0.011 0.000 0.242 149 D C -1.168 175.135 176.300 0.005 0.000 1.222 149 D CA -0.040 53.657 54.000 -0.504 0.000 0.883 149 D CB -0.513 39.601 40.800 -1.143 0.000 1.110 149 D HN 0.324 nan 8.370 nan 0.000 0.455 150 L N -1.828 119.474 121.223 0.132 0.000 2.479 150 L HA 0.802 5.148 4.340 0.011 0.000 0.255 150 L C -1.113 175.655 176.870 -0.170 0.000 1.026 150 L CA -1.308 53.435 54.840 -0.161 0.000 0.842 150 L CB 1.262 43.278 42.059 -0.071 0.000 1.444 150 L HN -0.155 nan 8.230 nan 0.000 0.409 151 F N -1.957 117.772 119.950 -0.368 0.000 2.643 151 F HA 0.954 5.487 4.527 0.010 0.000 0.314 151 F C -0.435 175.252 175.800 -0.188 0.000 1.096 151 F CA -0.956 56.872 58.000 -0.286 0.000 0.953 151 F CB 1.696 40.392 39.000 -0.507 0.000 1.345 151 F HN 0.542 nan 8.300 nan 0.000 0.468 152 S N 0.596 116.319 115.700 0.038 0.000 2.548 152 S HA 0.816 5.293 4.470 0.011 0.000 0.286 152 S C -1.313 173.224 174.600 -0.104 0.000 1.098 152 S CA -0.777 57.341 58.200 -0.136 0.000 0.930 152 S CB 2.225 65.333 63.200 -0.153 0.000 1.070 152 S HN 0.584 nan 8.310 nan 0.000 0.480 153 V N 2.772 122.560 119.914 -0.210 0.000 2.604 153 V HA 0.538 4.665 4.120 0.011 0.000 0.305 153 V C -1.531 174.478 176.094 -0.141 0.000 1.043 153 V CA -0.699 61.520 62.300 -0.136 0.000 0.888 153 V CB 1.681 33.456 31.823 -0.079 0.000 0.995 153 V HN 0.870 nan 8.190 nan 0.000 0.429 154 Y N 5.219 125.398 120.300 -0.202 0.000 2.361 154 Y HA 0.732 5.288 4.550 0.011 0.000 0.337 154 Y C -1.315 174.451 175.900 -0.224 0.000 0.965 154 Y CA -1.203 56.785 58.100 -0.188 0.000 1.091 154 Y CB 1.540 39.716 38.460 -0.474 0.000 1.182 154 Y HN 0.513 nan 8.280 nan 0.000 0.450 155 L N 6.816 127.476 121.223 -0.939 0.000 2.343 155 L HA 0.421 4.767 4.340 0.011 0.000 0.278 155 L C -0.012 176.346 176.870 -0.853 0.000 0.996 155 L CA -0.910 53.412 54.840 -0.863 0.000 0.831 155 L CB 1.850 43.395 42.059 -0.856 0.000 1.232 155 L HN 0.845 nan 8.230 nan 0.000 0.413 156 S N 1.883 117.218 115.700 -0.609 0.000 2.579 156 S HA 0.415 4.892 4.470 0.011 0.000 0.275 156 S C 0.185 174.756 174.600 -0.048 0.000 1.345 156 S CA -0.712 57.324 58.200 -0.272 0.000 1.031 156 S CB 1.231 64.412 63.200 -0.032 0.000 0.892 156 S HN 0.533 nan 8.310 nan 0.000 0.529 157 S N 1.469 117.156 115.700 -0.023 0.000 2.690 157 S HA 0.526 5.003 4.470 0.011 0.000 0.291 157 S C 0.103 174.704 174.600 0.002 0.000 1.138 157 S CA -1.041 57.158 58.200 -0.002 0.000 1.013 157 S CB 0.395 63.581 63.200 -0.024 0.000 1.053 157 S HN 0.810 nan 8.310 nan 0.000 0.539 158 N N 0.906 119.597 118.700 -0.014 0.000 2.776 158 N HA -0.151 4.595 4.740 0.011 0.000 0.249 158 N C -1.009 174.477 175.510 -0.039 0.000 1.111 158 N CA 1.012 54.046 53.050 -0.027 0.000 0.711 158 N CB -1.426 37.052 38.487 -0.015 0.000 1.065 158 N HN 0.808 nan 8.380 nan 0.000 0.556 159 D N -1.198 119.161 120.400 -0.069 0.000 2.911 159 D HA -0.158 4.488 4.640 0.011 0.000 0.227 159 D C -0.384 175.886 176.300 -0.050 0.000 1.164 159 D CA 1.360 55.303 54.000 -0.095 0.000 0.782 159 D CB -0.792 39.956 40.800 -0.085 0.000 1.094 159 D HN 0.489 nan 8.370 nan 0.000 0.425 160 D N -0.317 120.072 120.400 -0.019 0.000 2.329 160 D HA 0.320 4.966 4.640 0.011 0.000 0.246 160 D C 0.761 177.073 176.300 0.020 0.000 1.111 160 D CA -0.194 53.813 54.000 0.012 0.000 0.941 160 D CB 0.818 41.644 40.800 0.043 0.000 1.169 160 D HN -0.104 nan 8.370 nan 0.000 0.441 161 S N -0.491 115.229 115.700 0.033 0.000 2.580 161 S HA 0.389 4.866 4.470 0.011 0.000 0.261 161 S C 1.410 176.072 174.600 0.105 0.000 1.366 161 S CA 0.532 58.761 58.200 0.049 0.000 0.996 161 S CB 0.689 63.917 63.200 0.047 0.000 0.902 161 S HN 0.739 nan 8.310 nan 0.000 0.566 162 G N 0.187 109.061 108.800 0.125 0.000 2.195 162 G HA2 -0.238 3.729 3.960 0.011 0.000 0.224 162 G HA3 -0.238 3.729 3.960 0.011 0.000 0.224 162 G C 0.095 175.163 174.900 0.281 0.000 0.990 162 G CA 0.009 45.244 45.100 0.225 0.000 0.639 162 G HN 0.780 nan 8.290 nan 0.000 0.514 163 S N -0.343 115.426 115.700 0.116 0.000 2.560 163 S HA 0.549 5.025 4.470 0.011 0.000 0.284 163 S C 0.105 174.722 174.600 0.027 0.000 1.327 163 S CA 0.434 58.623 58.200 -0.020 0.000 1.055 163 S CB 2.375 65.589 63.200 0.023 0.000 0.868 163 S HN 1.452 nan 8.310 nan 0.000 0.506 164 V N 2.998 122.903 119.914 -0.015 0.000 3.077 164 V HA 0.496 4.623 4.120 0.011 0.000 0.299 164 V C -1.492 174.539 176.094 -0.105 0.000 1.276 164 V CA -0.664 61.616 62.300 -0.033 0.000 0.993 164 V CB 2.336 34.196 31.823 0.061 0.000 1.076 164 V HN 0.679 nan 8.190 nan 0.000 0.434 165 V N 6.589 126.396 119.914 -0.179 0.000 2.384 165 V HA 0.540 4.666 4.120 0.011 0.000 0.287 165 V C -0.361 175.677 176.094 -0.092 0.000 1.020 165 V CA -0.461 61.713 62.300 -0.211 0.000 0.850 165 V CB 1.484 33.014 31.823 -0.489 0.000 0.987 165 V HN 0.677 nan 8.190 nan 0.000 0.436 166 L N 6.191 127.423 121.223 0.015 0.000 2.277 166 L HA 0.494 4.841 4.340 0.011 0.000 0.284 166 L C -0.459 176.500 176.870 0.147 0.000 1.028 166 L CA -0.097 54.804 54.840 0.101 0.000 0.835 166 L CB 1.121 43.286 42.059 0.177 0.000 1.215 166 L HN 0.501 nan 8.230 nan 0.000 0.425 167 L N 4.675 125.997 121.223 0.165 0.000 2.283 167 L HA 0.438 4.785 4.340 0.011 0.000 0.287 167 L C 1.124 178.201 176.870 0.345 0.000 1.073 167 L CA -0.109 54.915 54.840 0.306 0.000 0.822 167 L CB 0.757 42.977 42.059 0.268 0.000 1.186 167 L HN 0.858 nan 8.230 nan 0.000 0.436 168 G N 2.261 111.331 108.800 0.450 0.000 2.171 168 G HA2 -0.017 3.950 3.960 0.011 0.000 0.238 168 G HA3 -0.017 3.950 3.960 0.011 0.000 0.238 168 G C 0.139 175.195 174.900 0.261 0.000 1.039 168 G CA -0.219 45.115 45.100 0.391 0.000 0.759 168 G HN 1.137 nan 8.290 nan 0.000 0.501 169 G N -0.836 108.099 108.800 0.225 0.000 2.579 169 G HA2 0.700 4.666 3.960 0.011 0.000 0.292 169 G HA3 0.700 4.666 3.960 0.011 0.000 0.292 169 G C -0.532 174.496 174.900 0.214 0.000 1.484 169 G CA -0.206 45.013 45.100 0.199 0.000 0.813 169 G HN 1.402 nan 8.290 nan 0.000 0.515 170 I N -1.204 119.508 120.570 0.238 0.000 2.525 170 I HA 0.796 4.973 4.170 0.011 0.000 0.301 170 I C -1.487 174.827 176.117 0.329 0.000 0.992 170 I CA -0.890 60.612 61.300 0.337 0.000 1.162 170 I CB 2.550 40.754 38.000 0.340 0.000 1.332 170 I HN 0.312 nan 8.210 nan 0.000 0.458 171 D N 3.649 124.288 120.400 0.398 0.000 2.440 171 D HA 0.255 4.901 4.640 0.011 0.000 0.252 171 D C 0.838 177.160 176.300 0.036 0.000 1.180 171 D CA -0.410 53.705 54.000 0.191 0.000 0.894 171 D CB 1.938 42.880 40.800 0.237 0.000 1.111 171 D HN 0.723 nan 8.370 nan 0.000 0.544 172 S N 1.804 117.483 115.700 -0.036 0.000 2.380 172 S HA -0.229 4.248 4.470 0.011 0.000 0.229 172 S C 1.835 176.068 174.600 -0.611 0.000 1.043 172 S CA 1.284 59.268 58.200 -0.361 0.000 1.038 172 S CB -0.281 62.770 63.200 -0.249 0.000 0.872 172 S HN 0.483 nan 8.310 nan 0.000 0.456 173 S N 0.651 116.069 115.700 -0.470 0.000 2.493 173 S HA -0.052 4.424 4.470 0.011 0.000 0.243 173 S C 1.013 175.291 174.600 -0.537 0.000 0.991 173 S CA 0.974 58.866 58.200 -0.513 0.000 0.957 173 S CB -0.453 62.415 63.200 -0.554 0.000 0.756 173 S HN 0.634 nan 8.310 nan 0.000 0.521 174 Y N 0.261 120.277 120.300 -0.473 0.000 2.462 174 Y HA 0.259 4.815 4.550 0.011 0.000 0.261 174 Y C 0.547 176.286 175.900 -0.268 0.000 1.146 174 Y CA -1.000 56.804 58.100 -0.493 0.000 1.283 174 Y CB -0.144 37.901 38.460 -0.692 0.000 1.090 174 Y HN 0.425 nan 8.280 nan 0.000 0.526 175 Y N -3.412 116.743 120.300 -0.241 0.000 2.602 175 Y HA 0.750 5.307 4.550 0.010 0.000 0.342 175 Y C -0.339 175.514 175.900 -0.078 0.000 1.029 175 Y CA -2.200 55.833 58.100 -0.112 0.000 1.080 175 Y CB 0.660 39.085 38.460 -0.058 0.000 1.284 175 Y HN -0.375 nan 8.280 nan 0.000 0.485 176 T N 2.580 117.216 114.554 0.136 0.000 2.767 176 T HA 0.569 4.925 4.350 0.011 0.000 0.284 176 T C 0.430 175.220 174.700 0.149 0.000 0.973 176 T CA 0.629 62.759 62.100 0.050 0.000 0.996 176 T CB 0.460 69.355 68.868 0.045 0.000 0.927 176 T HN 1.405 nan 8.240 nan 0.000 0.456 177 G N 3.512 112.347 108.800 0.059 0.000 2.498 177 G HA2 -0.131 3.835 3.960 0.011 0.000 0.245 177 G HA3 -0.131 3.835 3.960 0.011 0.000 0.245 177 G C -0.217 174.808 174.900 0.208 0.000 1.204 177 G CA -0.201 44.962 45.100 0.104 0.000 0.933 177 G HN 1.441 nan 8.290 nan 0.000 0.574 178 S N -0.932 114.902 115.700 0.224 0.000 2.570 178 S HA 0.765 5.241 4.470 0.011 0.000 0.286 178 S C -0.236 174.455 174.600 0.152 0.000 1.099 178 S CA -0.724 57.642 58.200 0.278 0.000 0.913 178 S CB 2.077 65.382 63.200 0.175 0.000 1.085 178 S HN 1.034 nan 8.310 nan 0.000 0.480 179 L N 2.129 123.376 121.223 0.041 0.000 2.453 179 L HA 0.239 4.585 4.340 0.011 0.000 0.272 179 L C 0.030 176.745 176.870 -0.259 0.000 1.182 179 L CA -0.018 54.641 54.840 -0.301 0.000 0.858 179 L CB -0.051 41.630 42.059 -0.630 0.000 1.120 179 L HN 0.721 nan 8.230 nan 0.000 0.474 180 N N 2.281 120.805 118.700 -0.293 0.000 2.424 180 N HA 0.300 5.047 4.740 0.011 0.000 0.271 180 N C -1.550 173.811 175.510 -0.249 0.000 0.985 180 N CA -0.525 52.461 53.050 -0.107 0.000 0.921 180 N CB 0.830 39.346 38.487 0.048 0.000 1.149 180 N HN 0.364 nan 8.380 nan 0.000 0.492 181 W N 2.390 123.686 121.300 -0.007 0.000 2.308 181 W HA 0.400 5.067 4.660 0.012 0.000 0.311 181 W C -0.550 175.955 176.519 -0.024 0.000 1.088 181 W CA -0.762 56.562 57.345 -0.034 0.000 1.309 181 W CB 0.752 30.198 29.460 -0.024 0.000 1.229 181 W HN 0.100 nan 8.180 nan 0.000 0.427 182 V N 6.660 126.658 119.914 0.139 0.000 2.432 182 V HA 0.274 4.400 4.120 0.011 0.000 0.275 182 V C -1.527 174.641 176.094 0.123 0.000 1.043 182 V CA -2.300 60.050 62.300 0.083 0.000 0.925 182 V CB 0.828 32.639 31.823 -0.020 0.000 0.985 182 V HN 0.280 nan 8.190 nan 0.000 0.466 183 P HA 0.076 nan 4.420 nan 0.000 0.268 183 P C -0.137 177.214 177.300 0.086 0.000 1.204 183 P CA 0.065 63.222 63.100 0.094 0.000 0.768 183 P CB 0.875 32.611 31.700 0.059 0.000 0.842 184 V N 3.579 123.560 119.914 0.113 0.000 2.617 184 V HA -0.097 4.029 4.120 0.011 0.000 0.304 184 V C 2.136 178.235 176.094 0.008 0.000 1.040 184 V CA 1.113 63.462 62.300 0.083 0.000 1.149 184 V CB 0.242 32.110 31.823 0.075 0.000 0.914 184 V HN 0.769 nan 8.190 nan 0.000 0.487 185 S N 4.429 120.127 115.700 -0.004 0.000 2.336 185 S HA 0.062 4.538 4.470 0.011 0.000 0.216 185 S C 0.486 175.054 174.600 -0.055 0.000 1.032 185 S CA 0.289 58.478 58.200 -0.018 0.000 0.973 185 S CB 0.095 63.294 63.200 -0.002 0.000 0.888 185 S HN 0.435 nan 8.310 nan 0.000 0.455 186 V N 2.312 122.181 119.914 -0.075 0.000 2.604 186 V HA 0.421 4.547 4.120 0.011 0.000 0.305 186 V C -0.856 175.090 176.094 -0.247 0.000 1.043 186 V CA -0.851 61.373 62.300 -0.127 0.000 0.888 186 V CB 1.736 33.515 31.823 -0.074 0.000 0.995 186 V HN 0.394 nan 8.190 nan 0.000 0.429 187 E N 2.936 122.896 120.200 -0.400 0.000 2.046 187 E HA 0.589 4.946 4.350 0.011 0.000 0.279 187 E C 0.601 176.745 176.600 -0.760 0.000 0.989 187 E CA 0.162 56.064 56.400 -0.830 0.000 0.798 187 E CB 1.469 30.579 29.700 -0.983 0.000 1.086 187 E HN 0.917 nan 8.360 nan 0.000 0.399 188 G N 2.808 111.198 108.800 -0.683 0.000 3.584 188 G HA2 -0.003 3.963 3.960 0.011 0.000 0.152 188 G HA3 -0.003 3.963 3.960 0.011 0.000 0.152 188 G C -0.530 174.163 174.900 -0.344 0.000 1.298 188 G CA -0.209 44.596 45.100 -0.492 0.000 0.935 188 G HN 0.319 nan 8.290 nan 0.000 0.516 189 Y N -0.450 119.805 120.300 -0.075 0.000 2.356 189 Y HA 0.565 5.122 4.550 0.012 0.000 0.341 189 Y C -0.264 175.613 175.900 -0.039 0.000 1.343 189 Y CA -1.052 57.073 58.100 0.042 0.000 1.570 189 Y CB 0.464 38.985 38.460 0.102 0.000 1.558 189 Y HN 0.212 nan 8.280 nan 0.000 0.557 190 W N 1.781 123.337 121.300 0.427 0.000 2.085 190 W HA 0.365 5.031 4.660 0.010 0.000 0.392 190 W C -0.236 176.409 176.519 0.210 0.000 0.862 190 W CA -0.272 57.286 57.345 0.355 0.000 1.542 190 W CB 0.043 29.775 29.460 0.453 0.000 1.672 190 W HN 0.253 nan 8.180 nan 0.000 0.309 191 Q N 3.183 123.128 119.800 0.241 0.000 2.274 191 Q HA 0.495 4.841 4.340 0.011 0.000 0.256 191 Q C -0.371 175.687 176.000 0.096 0.000 0.927 191 Q CA -0.563 55.332 55.803 0.153 0.000 0.939 191 Q CB 0.825 29.630 28.738 0.111 0.000 1.201 191 Q HN 0.499 nan 8.270 nan 0.000 0.426 192 I N -0.639 119.967 120.570 0.061 0.000 3.145 192 I HA 0.557 4.734 4.170 0.011 0.000 0.313 192 I C -0.640 175.478 176.117 0.001 0.000 1.122 192 I CA -0.667 60.646 61.300 0.021 0.000 0.987 192 I CB 2.288 40.280 38.000 -0.012 0.000 1.236 192 I HN 0.249 nan 8.210 nan 0.000 0.453 193 T N 3.930 118.479 114.554 -0.007 0.000 2.744 193 T HA 0.446 4.802 4.350 0.011 0.000 0.291 193 T C -0.397 174.282 174.700 -0.036 0.000 0.957 193 T CA -0.232 61.860 62.100 -0.014 0.000 1.002 193 T CB 0.468 69.333 68.868 -0.005 0.000 0.919 193 T HN 0.535 nan 8.240 nan 0.000 0.468 194 L N 4.685 125.873 121.223 -0.058 0.000 2.268 194 L HA 0.250 4.596 4.340 0.011 0.000 0.289 194 L C 0.713 177.527 176.870 -0.092 0.000 1.064 194 L CA -0.520 54.267 54.840 -0.089 0.000 0.824 194 L CB 0.646 42.610 42.059 -0.158 0.000 1.202 194 L HN 0.702 nan 8.230 nan 0.000 0.433 195 D N 1.968 122.331 120.400 -0.061 0.000 2.117 195 D HA -0.065 4.582 4.640 0.011 0.000 0.198 195 D C 0.485 176.726 176.300 -0.100 0.000 0.982 195 D CA 1.060 55.023 54.000 -0.062 0.000 0.828 195 D CB 0.348 41.128 40.800 -0.034 0.000 0.967 195 D HN 0.590 nan 8.370 nan 0.000 0.464 196 S N -1.039 114.580 115.700 -0.135 0.000 2.597 196 S HA 0.514 4.991 4.470 0.011 0.000 0.274 196 S C -1.172 173.258 174.600 -0.283 0.000 1.132 196 S CA -0.973 57.112 58.200 -0.191 0.000 0.835 196 S CB 1.099 64.218 63.200 -0.135 0.000 1.092 196 S HN 0.028 nan 8.310 nan 0.000 0.457 197 I N 2.572 122.916 120.570 -0.376 0.000 2.390 197 I HA 0.440 4.616 4.170 0.011 0.000 0.283 197 I C 0.441 176.349 176.117 -0.349 0.000 1.016 197 I CA -0.261 60.716 61.300 -0.537 0.000 1.151 197 I CB 1.728 39.295 38.000 -0.721 0.000 1.293 197 I HN 0.942 nan 8.210 nan 0.000 0.458 198 T N 2.858 117.244 114.554 -0.280 0.000 2.922 198 T HA 0.791 5.147 4.350 0.011 0.000 0.281 198 T C -0.395 174.201 174.700 -0.173 0.000 1.005 198 T CA -0.877 61.114 62.100 -0.182 0.000 0.982 198 T CB 2.359 71.155 68.868 -0.121 0.000 1.158 198 T HN 0.545 nan 8.240 nan 0.000 0.566 199 M N 1.695 121.225 119.600 -0.115 0.000 2.310 199 M HA 0.270 4.757 4.480 0.011 0.000 0.242 199 M C -1.739 174.532 176.300 -0.049 0.000 1.000 199 M CA -0.147 55.102 55.300 -0.085 0.000 0.970 199 M CB 0.942 33.478 32.600 -0.106 0.000 2.191 199 M HN 0.862 nan 8.290 nan 0.000 0.470 200 D N 4.305 124.690 120.400 -0.025 0.000 2.927 200 D HA -0.150 4.497 4.640 0.011 0.000 0.236 200 D C 1.019 177.305 176.300 -0.024 0.000 1.163 200 D CA 2.246 56.237 54.000 -0.014 0.000 0.801 200 D CB -0.864 39.932 40.800 -0.006 0.000 0.975 200 D HN 1.266 nan 8.370 nan 0.000 0.413 201 G N 0.839 109.622 108.800 -0.028 0.000 2.480 201 G HA2 -0.382 3.584 3.960 0.011 0.000 0.246 201 G HA3 -0.382 3.584 3.960 0.011 0.000 0.246 201 G C 0.174 175.050 174.900 -0.041 0.000 1.073 201 G CA 1.057 46.139 45.100 -0.030 0.000 0.643 201 G HN 0.632 nan 8.290 nan 0.000 0.525 202 E N 1.019 121.191 120.200 -0.047 0.000 2.249 202 E HA 0.566 4.923 4.350 0.011 0.000 0.280 202 E C -0.418 176.137 176.600 -0.075 0.000 1.016 202 E CA -0.376 55.992 56.400 -0.053 0.000 0.830 202 E CB 0.964 30.637 29.700 -0.046 0.000 1.081 202 E HN 0.037 nan 8.360 nan 0.000 0.395 203 T N 3.538 118.046 114.554 -0.077 0.000 2.751 203 T HA 0.036 4.393 4.350 0.011 0.000 0.279 203 T C 1.212 175.853 174.700 -0.099 0.000 0.941 203 T CA 0.041 62.082 62.100 -0.099 0.000 1.192 203 T CB -0.354 68.465 68.868 -0.082 0.000 0.883 203 T HN 0.536 nan 8.240 nan 0.000 0.534 204 I N 0.659 121.150 120.570 -0.131 0.000 3.226 204 I HA 0.537 4.713 4.170 0.011 0.000 0.277 204 I C 0.844 176.903 176.117 -0.097 0.000 1.243 204 I CA -0.230 61.001 61.300 -0.116 0.000 1.459 204 I CB 0.050 37.962 38.000 -0.147 0.000 1.093 204 I HN 0.508 nan 8.210 nan 0.000 0.453 205 A N 0.258 123.000 122.820 -0.129 0.000 2.599 205 A HA 0.476 4.802 4.320 0.011 0.000 0.294 205 A C 0.031 177.516 177.584 -0.165 0.000 1.055 205 A CA -0.186 51.797 52.037 -0.089 0.000 0.683 205 A CB 0.582 19.558 19.000 -0.040 0.000 1.278 205 A HN 0.817 nan 8.150 nan 0.000 0.412 206 c N 1.610 120.160 118.600 -0.083 0.000 3.165 206 c HA -0.028 4.548 4.570 0.011 0.000 0.279 206 c C 0.252 174.272 174.090 -0.118 0.000 1.188 206 c CA 0.216 56.477 56.329 -0.114 0.000 2.448 206 c CB -3.180 39.117 42.510 -0.355 0.000 1.516 206 c HN 1.739 nan 8.230 nan 0.000 0.491 207 S N 2.570 118.233 115.700 -0.063 0.000 2.489 207 S HA 0.637 5.114 4.470 0.011 0.000 0.277 207 S C 1.070 175.645 174.600 -0.041 0.000 1.230 207 S CA 0.550 58.715 58.200 -0.058 0.000 1.053 207 S CB 1.498 64.674 63.200 -0.041 0.000 0.955 207 S HN 2.523 nan 8.310 nan 0.000 0.488 208 G N 1.796 110.569 108.800 -0.045 0.000 2.182 208 G HA2 0.284 4.250 3.960 0.011 0.000 0.248 208 G HA3 0.284 4.250 3.960 0.011 0.000 0.248 208 G C 0.633 175.515 174.900 -0.029 0.000 1.042 208 G CA -0.066 45.016 45.100 -0.031 0.000 0.775 208 G HN 1.930 nan 8.290 nan 0.000 0.501 209 G N -2.140 106.631 108.800 -0.050 0.000 2.755 209 G HA2 0.395 4.361 3.960 0.011 0.000 0.686 209 G HA3 0.395 4.361 3.960 0.011 0.000 0.686 209 G C 0.605 175.480 174.900 -0.042 0.000 1.427 209 G CA 0.585 45.654 45.100 -0.052 0.000 0.873 209 G HN 2.718 nan 8.290 nan 0.000 0.580 210 c N -0.406 118.162 118.600 -0.053 0.000 3.307 210 c HA 0.829 5.405 4.570 0.011 0.000 0.333 210 c C -0.562 173.543 174.090 0.025 0.000 1.291 210 c CA -1.294 55.041 56.329 0.010 0.000 1.273 210 c CB 1.813 44.329 42.510 0.009 0.000 1.580 210 c HN 1.071 nan 8.230 nan 0.000 0.481 211 Q N 1.187 121.052 119.800 0.107 0.000 2.267 211 Q HA 0.689 5.035 4.340 0.011 0.000 0.255 211 Q C 0.109 176.205 176.000 0.161 0.000 0.923 211 Q CA 0.418 56.282 55.803 0.103 0.000 0.925 211 Q CB 1.682 30.479 28.738 0.099 0.000 1.195 211 Q HN 1.152 nan 8.270 nan 0.000 0.417 212 A N 3.183 126.062 122.820 0.098 0.000 2.413 212 A HA 0.863 5.190 4.320 0.011 0.000 0.307 212 A C -0.552 177.064 177.584 0.055 0.000 1.087 212 A CA -0.786 51.310 52.037 0.098 0.000 0.750 212 A CB 1.104 20.112 19.000 0.014 0.000 1.296 212 A HN 0.730 nan 8.150 nan 0.000 0.423 213 I N -1.178 119.415 120.570 0.038 0.000 2.740 213 I HA 0.762 4.939 4.170 0.011 0.000 0.303 213 I C -1.005 175.139 176.117 0.045 0.000 1.044 213 I CA -1.210 60.133 61.300 0.072 0.000 1.064 213 I CB 2.087 40.118 38.000 0.051 0.000 1.249 213 I HN 0.204 nan 8.210 nan 0.000 0.433 214 V N 3.211 123.200 119.914 0.124 0.000 2.368 214 V HA 0.292 4.418 4.120 0.011 0.000 0.266 214 V C -0.706 175.524 176.094 0.227 0.000 1.045 214 V CA 0.200 62.556 62.300 0.095 0.000 0.899 214 V CB 0.684 32.533 31.823 0.042 0.000 1.006 214 V HN 0.765 nan 8.190 nan 0.000 0.470 215 D N 3.300 123.777 120.400 0.128 0.000 2.421 215 D HA 0.214 4.860 4.640 0.011 0.000 0.254 215 D C 1.270 177.612 176.300 0.070 0.000 1.238 215 D CA -0.020 54.054 54.000 0.123 0.000 0.919 215 D CB 1.844 42.690 40.800 0.077 0.000 1.152 215 D HN 0.563 nan 8.370 nan 0.000 0.552 216 T N 0.137 114.727 114.554 0.059 0.000 2.849 216 T HA -0.074 4.282 4.350 0.011 0.000 0.270 216 T C 1.715 176.414 174.700 -0.001 0.000 1.066 216 T CA 0.974 63.071 62.100 -0.005 0.000 1.130 216 T CB -0.168 68.673 68.868 -0.045 0.000 0.864 216 T HN 0.365 nan 8.240 nan 0.000 0.481 217 G N 0.462 109.274 108.800 0.020 0.000 3.262 217 G HA2 0.315 4.281 3.960 0.011 0.000 0.228 217 G HA3 0.315 4.281 3.960 0.011 0.000 0.228 217 G C 0.070 174.989 174.900 0.033 0.000 1.197 217 G CA -0.247 44.859 45.100 0.010 0.000 0.819 217 G HN 0.486 nan 8.290 nan 0.000 0.531 218 T N 0.085 114.661 114.554 0.037 0.000 2.809 218 T HA 0.338 4.695 4.350 0.011 0.000 0.284 218 T C 1.214 175.935 174.700 0.035 0.000 0.992 218 T CA -0.421 61.701 62.100 0.037 0.000 0.957 218 T CB 1.809 70.692 68.868 0.024 0.000 0.942 218 T HN 0.047 nan 8.240 nan 0.000 0.439 219 S N 2.927 118.657 115.700 0.050 0.000 2.355 219 S HA 0.104 4.581 4.470 0.011 0.000 0.222 219 S C 0.961 175.576 174.600 0.024 0.000 1.031 219 S CA 0.754 58.989 58.200 0.059 0.000 0.993 219 S CB -0.120 63.123 63.200 0.071 0.000 0.859 219 S HN 0.501 nan 8.310 nan 0.000 0.453 220 L N 0.389 121.615 121.223 0.005 0.000 2.397 220 L HA 0.525 4.871 4.340 0.011 0.000 0.266 220 L C -0.210 176.626 176.870 -0.056 0.000 1.040 220 L CA -0.812 54.007 54.840 -0.035 0.000 0.800 220 L CB 0.518 42.562 42.059 -0.025 0.000 1.324 220 L HN 0.145 nan 8.230 nan 0.000 0.469 221 L N 0.184 121.325 121.223 -0.136 0.000 2.281 221 L HA 0.311 4.658 4.340 0.011 0.000 0.285 221 L C -0.236 176.647 176.870 0.022 0.000 1.074 221 L CA 0.292 55.078 54.840 -0.090 0.000 0.817 221 L CB 1.167 43.083 42.059 -0.237 0.000 1.168 221 L HN 0.531 nan 8.230 nan 0.000 0.434 222 T N 3.186 117.771 114.554 0.051 0.000 2.945 222 T HA 0.854 5.211 4.350 0.011 0.000 0.286 222 T C -0.116 174.503 174.700 -0.135 0.000 1.025 222 T CA -0.266 61.831 62.100 -0.006 0.000 1.039 222 T CB 1.702 70.546 68.868 -0.041 0.000 1.068 222 T HN 0.814 nan 8.240 nan 0.000 0.497 223 G N 1.927 110.477 108.800 -0.418 0.000 2.576 223 G HA2 0.598 4.564 3.960 0.011 0.000 0.290 223 G HA3 0.598 4.564 3.960 0.011 0.000 0.290 223 G C -3.274 171.171 174.900 -0.758 0.000 1.442 223 G CA -1.100 43.297 45.100 -1.172 0.000 0.792 223 G HN 0.455 nan 8.290 nan 0.000 0.491 224 P HA 0.083 nan 4.420 nan 0.000 0.264 224 P C 1.185 178.345 177.300 -0.233 0.000 1.193 224 P CA 0.267 63.154 63.100 -0.354 0.000 0.763 224 P CB 0.895 32.450 31.700 -0.242 0.000 0.810 225 T N 2.543 117.012 114.554 -0.142 0.000 2.565 225 T HA -0.235 4.122 4.350 0.011 0.000 0.265 225 T C 1.941 176.604 174.700 -0.062 0.000 1.082 225 T CA 2.846 64.894 62.100 -0.087 0.000 1.173 225 T CB -1.104 67.731 68.868 -0.056 0.000 0.864 225 T HN 0.639 nan 8.240 nan 0.000 0.425 226 S N 2.158 117.830 115.700 -0.045 0.000 2.387 226 S HA -0.092 4.385 4.470 0.011 0.000 0.230 226 S C 2.371 176.966 174.600 -0.009 0.000 1.035 226 S CA 1.126 59.313 58.200 -0.021 0.000 1.014 226 S CB -0.730 62.464 63.200 -0.010 0.000 0.836 226 S HN 0.615 nan 8.310 nan 0.000 0.466 227 A N 2.092 124.909 122.820 -0.006 0.000 1.872 227 A HA 0.160 4.487 4.320 0.011 0.000 0.214 227 A C 2.215 179.821 177.584 0.037 0.000 1.187 227 A CA 1.113 53.190 52.037 0.065 0.000 0.614 227 A CB -0.634 18.497 19.000 0.218 0.000 0.826 227 A HN 0.446 nan 8.150 nan 0.000 0.442 228 I N 0.338 120.887 120.570 -0.034 0.000 2.264 228 I HA -0.267 3.910 4.170 0.011 0.000 0.248 228 I C 2.935 179.029 176.117 -0.038 0.000 1.111 228 I CA 1.386 62.664 61.300 -0.036 0.000 1.382 228 I CB -1.479 36.497 38.000 -0.041 0.000 1.060 228 I HN 0.381 nan 8.210 nan 0.000 0.418 229 A N 1.367 124.172 122.820 -0.025 0.000 1.892 229 A HA -0.262 4.064 4.320 0.011 0.000 0.218 229 A C 2.052 179.621 177.584 -0.025 0.000 1.188 229 A CA 2.229 54.256 52.037 -0.016 0.000 0.631 229 A CB -0.749 18.244 19.000 -0.012 0.000 0.822 229 A HN 0.457 nan 8.150 nan 0.000 0.447 230 N N 0.109 118.791 118.700 -0.029 0.000 2.142 230 N HA -0.070 4.677 4.740 0.011 0.000 0.186 230 N C 1.636 177.100 175.510 -0.075 0.000 1.023 230 N CA 1.543 54.570 53.050 -0.039 0.000 0.852 230 N CB -0.537 37.932 38.487 -0.031 0.000 0.998 230 N HN 0.591 nan 8.380 nan 0.000 0.424 231 I N 1.335 121.829 120.570 -0.128 0.000 2.226 231 I HA -0.256 3.921 4.170 0.011 0.000 0.245 231 I C 2.184 178.190 176.117 -0.185 0.000 1.100 231 I CA 0.989 62.139 61.300 -0.249 0.000 1.374 231 I CB -0.245 37.457 38.000 -0.497 0.000 1.057 231 I HN 0.101 nan 8.210 nan 0.000 0.413 232 Q N 0.557 120.296 119.800 -0.102 0.000 2.096 232 Q HA -0.164 4.182 4.340 0.011 0.000 0.204 232 Q C 2.448 178.454 176.000 0.010 0.000 0.982 232 Q CA 1.852 57.654 55.803 -0.001 0.000 0.850 232 Q CB -0.529 28.230 28.738 0.036 0.000 0.901 232 Q HN 0.491 nan 8.270 nan 0.000 0.422 233 S N 1.693 117.388 115.700 -0.009 0.000 2.356 233 S HA -0.124 4.352 4.470 0.011 0.000 0.223 233 S C 1.404 176.004 174.600 -0.001 0.000 1.032 233 S CA 1.362 59.562 58.200 -0.000 0.000 1.005 233 S CB -0.248 62.947 63.200 -0.008 0.000 0.867 233 S HN 0.343 nan 8.310 nan 0.000 0.449 234 D N 1.553 121.938 120.400 -0.025 0.000 2.310 234 D HA -0.025 4.622 4.640 0.011 0.000 0.212 234 D C 1.685 177.992 176.300 0.012 0.000 0.965 234 D CA 0.659 54.646 54.000 -0.022 0.000 0.879 234 D CB -0.257 40.506 40.800 -0.061 0.000 0.921 234 D HN 0.641 nan 8.370 nan 0.000 0.510 235 I N -5.175 115.417 120.570 0.037 0.000 4.035 235 I HA 0.371 4.547 4.170 0.011 0.000 0.321 235 I C 1.443 177.627 176.117 0.112 0.000 1.289 235 I CA 0.483 61.858 61.300 0.124 0.000 1.236 235 I CB 0.569 38.717 38.000 0.247 0.000 1.076 235 I HN -0.017 nan 8.210 nan 0.000 0.418 236 G N 1.697 110.543 108.800 0.076 0.000 2.179 236 G HA2 -0.162 3.804 3.960 0.011 0.000 0.220 236 G HA3 -0.162 3.804 3.960 0.011 0.000 0.220 236 G C 0.409 175.349 174.900 0.068 0.000 0.990 236 G CA -0.120 45.018 45.100 0.064 0.000 0.646 236 G HN 0.853 nan 8.290 nan 0.000 0.517 237 A N 0.332 123.205 122.820 0.088 0.000 2.440 237 A HA 0.738 5.064 4.320 0.011 0.000 0.251 237 A C 0.710 178.333 177.584 0.064 0.000 1.089 237 A CA 1.002 53.091 52.037 0.087 0.000 0.779 237 A CB 0.436 19.510 19.000 0.124 0.000 1.022 237 A HN 1.825 nan 8.150 nan 0.000 0.492 238 S N 1.358 117.089 115.700 0.052 0.000 2.548 238 S HA 0.566 5.042 4.470 0.011 0.000 0.286 238 S C -0.560 174.063 174.600 0.037 0.000 1.098 238 S CA -0.852 57.373 58.200 0.040 0.000 0.930 238 S CB 1.443 64.662 63.200 0.032 0.000 1.070 238 S HN 0.882 nan 8.310 nan 0.000 0.480 239 E N 0.917 121.136 120.200 0.032 0.000 2.383 239 E HA 0.241 4.597 4.350 0.011 0.000 0.264 239 E C 0.423 177.037 176.600 0.024 0.000 1.050 239 E CA -0.307 56.110 56.400 0.029 0.000 0.896 239 E CB 0.592 30.307 29.700 0.025 0.000 0.982 239 E HN 0.646 nan 8.360 nan 0.000 0.424 240 N N 1.883 120.597 118.700 0.023 0.000 2.994 240 N HA 0.159 4.905 4.740 0.011 0.000 0.216 240 N C -1.158 174.362 175.510 0.018 0.000 1.166 240 N CA 0.188 53.250 53.050 0.020 0.000 1.155 240 N CB 0.664 39.163 38.487 0.020 0.000 1.489 240 N HN 0.342 nan 8.380 nan 0.000 0.556 241 S N 0.236 115.947 115.700 0.018 0.000 2.566 241 S HA 0.231 4.707 4.470 0.011 0.000 0.273 241 S C -1.754 172.857 174.600 0.018 0.000 1.157 241 S CA -0.679 57.531 58.200 0.017 0.000 0.938 241 S CB 1.661 64.870 63.200 0.015 0.000 1.087 241 S HN 0.431 nan 8.310 nan 0.000 0.474 242 D N 1.672 122.083 120.400 0.018 0.000 2.890 242 D HA -0.153 4.493 4.640 0.011 0.000 0.226 242 D C 1.033 177.345 176.300 0.020 0.000 1.207 242 D CA 2.305 56.315 54.000 0.018 0.000 0.764 242 D CB -1.062 39.750 40.800 0.020 0.000 0.948 242 D HN 1.256 nan 8.370 nan 0.000 0.404 243 G N 2.069 110.881 108.800 0.020 0.000 2.559 243 G HA2 -0.378 3.589 3.960 0.011 0.000 0.282 243 G HA3 -0.378 3.589 3.960 0.011 0.000 0.282 243 G C 0.140 175.056 174.900 0.027 0.000 1.177 243 G CA 0.836 45.951 45.100 0.025 0.000 0.960 243 G HN 1.004 nan 8.290 nan 0.000 0.540 244 E N -0.449 119.769 120.200 0.030 0.000 2.273 244 E HA -0.162 4.194 4.350 0.011 0.000 0.177 244 E C 0.390 177.011 176.600 0.036 0.000 1.511 244 E CA 0.524 56.942 56.400 0.030 0.000 0.675 244 E CB -0.845 28.869 29.700 0.023 0.000 1.094 244 E HN 0.438 nan 8.360 nan 0.000 0.348 245 M N 2.862 122.490 119.600 0.047 0.000 2.497 245 M HA 0.165 4.652 4.480 0.011 0.000 0.336 245 M C -0.252 176.086 176.300 0.064 0.000 1.378 245 M CA -0.031 55.304 55.300 0.058 0.000 1.375 245 M CB 0.780 33.424 32.600 0.073 0.000 1.337 245 M HN 0.174 nan 8.290 nan 0.000 0.461 246 V N 5.728 125.673 119.914 0.051 0.000 2.617 246 V HA 0.580 4.706 4.120 0.011 0.000 0.298 246 V C -0.644 175.479 176.094 0.049 0.000 1.048 246 V CA -0.553 61.774 62.300 0.045 0.000 0.964 246 V CB 2.200 34.042 31.823 0.032 0.000 1.004 246 V HN 0.770 nan 8.190 nan 0.000 0.466 247 I N 3.864 124.462 120.570 0.046 0.000 2.730 247 I HA 0.463 4.639 4.170 0.011 0.000 0.298 247 I C 0.091 176.225 176.117 0.029 0.000 1.089 247 I CA -0.421 60.906 61.300 0.045 0.000 1.041 247 I CB 2.382 40.419 38.000 0.063 0.000 1.235 247 I HN 0.647 nan 8.210 nan 0.000 0.423 248 S N 4.262 119.978 115.700 0.026 0.000 2.516 248 S HA 0.041 4.518 4.470 0.011 0.000 0.282 248 S C 1.025 175.632 174.600 0.011 0.000 1.286 248 S CA -0.464 57.746 58.200 0.017 0.000 1.066 248 S CB 0.273 63.483 63.200 0.018 0.000 0.884 248 S HN 0.791 nan 8.310 nan 0.000 0.491 249 c N 3.911 122.513 118.600 0.004 0.000 2.437 249 c HA -0.034 4.543 4.570 0.011 0.000 0.283 249 c C 2.675 176.761 174.090 -0.007 0.000 1.424 249 c CA 0.730 57.056 56.329 -0.005 0.000 1.782 249 c CB -1.665 40.840 42.510 -0.008 0.000 1.833 249 c HN 0.945 nan 8.230 nan 0.000 0.532 250 S N 1.659 117.359 115.700 -0.001 0.000 2.400 250 S HA -0.163 4.313 4.470 0.011 0.000 0.232 250 S C 1.865 176.466 174.600 0.001 0.000 1.025 250 S CA 1.783 59.983 58.200 0.000 0.000 0.993 250 S CB -0.373 62.829 63.200 0.004 0.000 0.808 250 S HN 0.817 nan 8.310 nan 0.000 0.478 251 S N 1.854 117.557 115.700 0.005 0.000 2.474 251 S HA 0.112 4.588 4.470 0.011 0.000 0.235 251 S C 1.595 176.192 174.600 -0.004 0.000 0.997 251 S CA 0.481 58.687 58.200 0.010 0.000 0.949 251 S CB -0.528 62.687 63.200 0.024 0.000 0.766 251 S HN 0.461 nan 8.310 nan 0.000 0.517 252 I N 2.003 122.557 120.570 -0.027 0.000 2.399 252 I HA -0.197 3.979 4.170 0.011 0.000 0.254 252 I C 1.218 177.314 176.117 -0.036 0.000 1.146 252 I CA 1.241 62.507 61.300 -0.058 0.000 1.412 252 I CB -0.262 37.700 38.000 -0.064 0.000 1.076 252 I HN 0.220 nan 8.210 nan 0.000 0.432 253 D N -0.490 119.901 120.400 -0.014 0.000 2.342 253 D HA 0.051 4.697 4.640 0.011 0.000 0.221 253 D C 1.748 178.054 176.300 0.010 0.000 1.101 253 D CA 0.507 54.505 54.000 -0.004 0.000 0.837 253 D CB 0.481 41.279 40.800 -0.003 0.000 0.938 253 D HN 0.372 nan 8.370 nan 0.000 0.508 254 S N -0.872 114.838 115.700 0.017 0.000 2.545 254 S HA 0.134 4.610 4.470 0.011 0.000 0.232 254 S C 1.069 175.697 174.600 0.047 0.000 1.070 254 S CA -0.268 57.950 58.200 0.028 0.000 0.923 254 S CB 0.427 63.644 63.200 0.028 0.000 0.806 254 S HN 0.021 nan 8.310 nan 0.000 0.506 255 L N 2.826 124.085 121.223 0.059 0.000 2.452 255 L HA 0.434 4.781 4.340 0.011 0.000 0.267 255 L C -2.411 174.543 176.870 0.141 0.000 1.188 255 L CA -1.719 53.191 54.840 0.117 0.000 0.821 255 L CB 0.215 42.361 42.059 0.145 0.000 1.102 255 L HN 0.171 nan 8.230 nan 0.000 0.470 256 P HA 0.320 nan 4.420 nan 0.000 0.290 256 P C -1.756 175.704 177.300 0.267 0.000 1.302 256 P CA -0.886 62.318 63.100 0.173 0.000 0.893 256 P CB 0.788 32.549 31.700 0.101 0.000 1.272 257 D N 0.228 120.744 120.400 0.194 0.000 2.390 257 D HA 0.184 4.831 4.640 0.011 0.000 0.249 257 D C 0.304 176.667 176.300 0.105 0.000 1.144 257 D CA 0.392 54.519 54.000 0.212 0.000 0.880 257 D CB 0.190 41.085 40.800 0.159 0.000 1.182 257 D HN 0.194 nan 8.370 nan 0.000 0.451 258 I N 1.678 122.286 120.570 0.063 0.000 2.472 258 I HA 0.220 4.397 4.170 0.011 0.000 0.290 258 I C 0.029 176.153 176.117 0.011 0.000 1.016 258 I CA -0.663 60.587 61.300 -0.083 0.000 1.348 258 I CB 1.323 39.199 38.000 -0.206 0.000 1.417 258 I HN -0.079 nan 8.210 nan 0.000 0.521 259 V N 6.291 126.119 119.914 -0.143 0.000 2.638 259 V HA 0.379 4.505 4.120 0.011 0.000 0.306 259 V C -0.911 175.046 176.094 -0.228 0.000 1.052 259 V CA -0.567 61.724 62.300 -0.015 0.000 0.885 259 V CB 1.940 33.766 31.823 0.004 0.000 0.999 259 V HN 0.350 nan 8.190 nan 0.000 0.424 260 F N 1.831 121.847 119.950 0.111 0.000 2.375 260 F HA 0.480 5.013 4.527 0.010 0.000 0.361 260 F C 0.798 176.668 175.800 0.117 0.000 1.117 260 F CA -0.461 57.580 58.000 0.068 0.000 1.037 260 F CB 1.662 40.724 39.000 0.103 0.000 1.192 260 F HN 0.318 nan 8.300 nan 0.000 0.452 261 T N 5.584 120.214 114.554 0.126 0.000 2.743 261 T HA 0.586 4.942 4.350 0.011 0.000 0.293 261 T C -0.008 174.767 174.700 0.124 0.000 0.945 261 T CA -0.202 61.970 62.100 0.120 0.000 1.030 261 T CB 0.244 69.125 68.868 0.022 0.000 0.912 261 T HN 0.297 nan 8.240 nan 0.000 0.483 262 I N 3.551 124.250 120.570 0.215 0.000 2.418 262 I HA 0.312 4.488 4.170 0.011 0.000 0.287 262 I C 0.495 176.694 176.117 0.137 0.000 1.008 262 I CA -0.941 60.433 61.300 0.124 0.000 1.104 262 I CB 1.452 39.466 38.000 0.024 0.000 1.264 262 I HN 0.607 nan 8.210 nan 0.000 0.438 263 N N 5.043 123.782 118.700 0.065 0.000 2.699 263 N HA -0.232 4.514 4.740 0.011 0.000 0.256 263 N C 0.953 176.497 175.510 0.057 0.000 0.993 263 N CA 1.231 54.314 53.050 0.055 0.000 0.759 263 N CB -0.500 38.025 38.487 0.063 0.000 0.906 263 N HN 1.132 nan 8.380 nan 0.000 0.541 264 G N -2.420 106.404 108.800 0.040 0.000 2.245 264 G HA2 -0.311 3.656 3.960 0.011 0.000 0.264 264 G HA3 -0.311 3.656 3.960 0.011 0.000 0.264 264 G C 0.203 175.105 174.900 0.004 0.000 0.985 264 G CA 0.443 45.554 45.100 0.018 0.000 0.625 264 G HN 0.662 nan 8.290 nan 0.000 0.536 265 V N 0.809 120.732 119.914 0.015 0.000 2.617 265 V HA 0.648 4.775 4.120 0.011 0.000 0.298 265 V C 0.335 176.348 176.094 -0.136 0.000 1.048 265 V CA -0.640 61.597 62.300 -0.104 0.000 0.964 265 V CB 1.779 33.492 31.823 -0.183 0.000 1.004 265 V HN 0.298 nan 8.190 nan 0.000 0.466 266 Q N 2.099 121.759 119.800 -0.234 0.000 2.241 266 Q HA 0.498 4.845 4.340 0.011 0.000 0.254 266 Q C -1.517 174.270 176.000 -0.355 0.000 0.917 266 Q CA 0.004 55.722 55.803 -0.141 0.000 0.919 266 Q CB 1.210 29.903 28.738 -0.075 0.000 1.237 266 Q HN 0.624 nan 8.270 nan 0.000 0.434 267 Y N 3.432 123.785 120.300 0.088 0.000 2.526 267 Y HA 0.335 4.890 4.550 0.010 0.000 0.328 267 Y C -2.113 173.965 175.900 0.298 0.000 0.995 267 Y CA -2.300 55.851 58.100 0.085 0.000 1.304 267 Y CB 1.282 39.683 38.460 -0.098 0.000 1.096 267 Y HN 0.502 nan 8.280 nan 0.000 0.499 268 P HA 0.234 nan 4.420 nan 0.000 0.276 268 P C -0.750 176.787 177.300 0.395 0.000 1.244 268 P CA -0.216 63.079 63.100 0.326 0.000 0.801 268 P CB 2.099 33.919 31.700 0.200 0.000 1.006 269 L N 1.574 123.035 121.223 0.396 0.000 2.372 269 L HA 0.219 4.566 4.340 0.011 0.000 0.273 269 L C 0.746 177.883 176.870 0.444 0.000 0.989 269 L CA -0.588 54.495 54.840 0.405 0.000 0.841 269 L CB 1.741 44.115 42.059 0.526 0.000 1.225 269 L HN 0.456 nan 8.230 nan 0.000 0.414 270 S N 2.484 118.354 115.700 0.283 0.000 2.589 270 S HA 0.255 4.731 4.470 0.011 0.000 0.265 270 S C -1.946 172.710 174.600 0.093 0.000 1.342 270 S CA -1.062 57.262 58.200 0.207 0.000 1.005 270 S CB 0.708 63.953 63.200 0.076 0.000 0.909 270 S HN 0.386 nan 8.310 nan 0.000 0.555 271 P HA -0.152 nan 4.420 nan 0.000 0.216 271 P C 1.667 178.677 177.300 -0.484 0.000 1.153 271 P CA 1.825 64.442 63.100 -0.805 0.000 0.858 271 P CB -0.310 31.156 31.700 -0.391 0.000 0.789 272 S N -0.938 114.637 115.700 -0.209 0.000 2.440 272 S HA -0.116 4.360 4.470 0.011 0.000 0.238 272 S C 1.894 176.441 174.600 -0.089 0.000 1.010 272 S CA 1.316 59.443 58.200 -0.121 0.000 0.972 272 S CB -1.051 62.109 63.200 -0.067 0.000 0.774 272 S HN 0.180 nan 8.310 nan 0.000 0.501 273 A N 0.464 123.251 122.820 -0.055 0.000 2.229 273 A HA 0.398 4.725 4.320 0.011 0.000 0.211 273 A C 1.616 179.249 177.584 0.082 0.000 1.193 273 A CA 0.149 52.194 52.037 0.013 0.000 0.879 273 A CB -0.202 18.828 19.000 0.050 0.000 0.911 273 A HN 0.729 nan 8.150 nan 0.000 0.492 274 Y N -2.437 117.898 120.300 0.059 0.000 2.445 274 Y HA 0.644 5.199 4.550 0.008 0.000 0.247 274 Y C 0.033 175.970 175.900 0.062 0.000 1.129 274 Y CA -1.195 56.936 58.100 0.052 0.000 1.251 274 Y CB -0.251 38.340 38.460 0.219 0.000 1.176 274 Y HN 0.008 nan 8.280 nan 0.000 0.522 275 I N 3.061 123.597 120.570 -0.056 0.000 2.339 275 I HA 0.234 4.410 4.170 0.011 0.000 0.290 275 I C -0.617 175.486 176.117 -0.023 0.000 0.994 275 I CA -0.733 60.559 61.300 -0.013 0.000 1.191 275 I CB 1.662 39.605 38.000 -0.096 0.000 1.343 275 I HN 0.015 nan 8.210 nan 0.000 0.458 276 L N 6.586 127.810 121.223 0.003 0.000 2.331 276 L HA 0.336 4.683 4.340 0.011 0.000 0.278 276 L C -0.007 176.852 176.870 -0.017 0.000 1.106 276 L CA -0.085 54.748 54.840 -0.011 0.000 0.824 276 L CB 0.983 43.039 42.059 -0.006 0.000 1.142 276 L HN 0.654 nan 8.230 nan 0.000 0.443 277 Q N 3.065 122.848 119.800 -0.027 0.000 2.464 277 Q HA 0.189 4.536 4.340 0.011 0.000 0.256 277 Q C -1.239 174.742 176.000 -0.032 0.000 1.020 277 Q CA -0.651 55.137 55.803 -0.026 0.000 0.716 277 Q CB 1.592 30.313 28.738 -0.028 0.000 1.230 277 Q HN 0.618 nan 8.270 nan 0.000 0.494 278 D N 3.213 123.593 120.400 -0.033 0.000 2.256 278 D HA 0.128 4.775 4.640 0.011 0.000 0.250 278 D C 0.429 176.713 176.300 -0.027 0.000 1.093 278 D CA 0.468 54.445 54.000 -0.039 0.000 0.882 278 D CB 0.787 41.559 40.800 -0.047 0.000 1.185 278 D HN 0.706 nan 8.370 nan 0.000 0.437 279 D N 2.038 122.422 120.400 -0.026 0.000 4.230 279 D HA -0.246 4.400 4.640 0.011 0.000 0.138 279 D C -0.068 176.223 176.300 -0.015 0.000 0.772 279 D CA 1.852 55.842 54.000 -0.018 0.000 1.136 279 D CB -0.963 39.828 40.800 -0.015 0.000 0.547 279 D HN 0.755 nan 8.370 nan 0.000 0.537 280 D N 0.011 120.404 120.400 -0.011 0.000 2.535 280 D HA 0.201 4.847 4.640 0.011 0.000 0.229 280 D C -0.221 176.075 176.300 -0.007 0.000 1.238 280 D CA -0.079 53.916 54.000 -0.009 0.000 0.824 280 D CB 0.252 41.049 40.800 -0.006 0.000 1.045 280 D HN 0.129 nan 8.370 nan 0.000 0.500 281 S N 0.191 115.886 115.700 -0.008 0.000 2.449 281 S HA 0.521 4.998 4.470 0.011 0.000 0.310 281 S C -0.845 173.751 174.600 -0.005 0.000 1.096 281 S CA -0.399 57.798 58.200 -0.004 0.000 1.095 281 S CB 0.848 64.046 63.200 -0.004 0.000 1.007 281 S HN 0.298 nan 8.310 nan 0.000 0.474 282 c N 4.028 122.628 118.600 0.000 0.000 2.345 282 c HA 0.831 5.407 4.570 0.011 0.000 0.323 282 c C 0.510 174.610 174.090 0.018 0.000 1.276 282 c CA -0.714 55.616 56.329 0.002 0.000 1.543 282 c CB 0.410 42.918 42.510 -0.003 0.000 2.211 282 c HN 0.958 nan 8.230 nan 0.000 0.493 283 T N -0.248 114.320 114.554 0.024 0.000 2.926 283 T HA 0.618 4.974 4.350 0.011 0.000 0.289 283 T C -0.271 174.469 174.700 0.067 0.000 1.054 283 T CA -0.531 61.595 62.100 0.043 0.000 1.015 283 T CB 1.617 70.505 68.868 0.033 0.000 1.167 283 T HN 0.544 nan 8.240 nan 0.000 0.526 284 S N -0.805 114.958 115.700 0.104 0.000 2.537 284 S HA 0.504 4.980 4.470 0.011 0.000 0.275 284 S C 1.527 176.208 174.600 0.136 0.000 1.272 284 S CA -0.234 58.072 58.200 0.176 0.000 1.050 284 S CB 0.315 63.655 63.200 0.233 0.000 0.961 284 S HN 0.999 nan 8.310 nan 0.000 0.496 285 G N 3.385 112.255 108.800 0.118 0.000 2.744 285 G HA2 0.111 4.078 3.960 0.011 0.000 0.211 285 G HA3 0.111 4.078 3.960 0.011 0.000 0.211 285 G C 0.010 174.773 174.900 -0.228 0.000 1.143 285 G CA 0.168 45.225 45.100 -0.071 0.000 0.788 285 G HN 0.570 nan 8.290 nan 0.000 0.534 286 F N -0.004 120.028 119.950 0.137 0.000 2.399 286 F HA 0.555 5.087 4.527 0.009 0.000 0.334 286 F C 0.448 176.284 175.800 0.061 0.000 1.097 286 F CA -0.974 57.093 58.000 0.111 0.000 1.076 286 F CB 1.709 40.782 39.000 0.121 0.000 1.162 286 F HN -0.128 nan 8.300 nan 0.000 0.495 287 E N 0.672 120.975 120.200 0.172 0.000 2.293 287 E HA 0.467 4.824 4.350 0.011 0.000 0.270 287 E C -0.838 175.785 176.600 0.037 0.000 0.879 287 E CA -0.801 55.649 56.400 0.082 0.000 0.756 287 E CB 2.072 31.794 29.700 0.036 0.000 1.208 287 E HN 0.823 nan 8.360 nan 0.000 0.428 288 G N 3.287 112.091 108.800 0.006 0.000 2.475 288 G HA2 0.474 4.440 3.960 0.011 0.000 0.322 288 G HA3 0.474 4.440 3.960 0.011 0.000 0.322 288 G C -0.700 174.156 174.900 -0.073 0.000 1.044 288 G CA -0.300 44.771 45.100 -0.048 0.000 1.047 288 G HN 0.241 nan 8.290 nan 0.000 0.436 289 M N 2.386 121.917 119.600 -0.115 0.000 2.327 289 M HA 0.376 4.863 4.480 0.011 0.000 0.298 289 M C -1.598 174.624 176.300 -0.130 0.000 1.065 289 M CA -1.073 54.169 55.300 -0.096 0.000 0.916 289 M CB 2.249 34.805 32.600 -0.073 0.000 1.630 289 M HN 0.201 nan 8.290 nan 0.000 0.442 290 D N 3.397 123.740 120.400 -0.096 0.000 2.316 290 D HA 0.358 5.004 4.640 0.011 0.000 0.245 290 D C -0.734 175.526 176.300 -0.067 0.000 1.171 290 D CA 0.233 54.178 54.000 -0.092 0.000 0.856 290 D CB 1.068 41.831 40.800 -0.063 0.000 1.090 290 D HN 0.366 nan 8.370 nan 0.000 0.476 291 V N 5.961 125.832 119.914 -0.073 0.000 2.225 291 V HA 0.197 4.323 4.120 0.011 0.000 0.264 291 V C -2.075 174.007 176.094 -0.021 0.000 1.067 291 V CA -1.469 60.803 62.300 -0.047 0.000 0.903 291 V CB 0.828 32.608 31.823 -0.073 0.000 1.136 291 V HN 0.386 nan 8.190 nan 0.000 0.456 292 P HA 0.112 nan 4.420 nan 0.000 0.262 292 P C -0.063 177.258 177.300 0.035 0.000 1.182 292 P CA 0.769 63.877 63.100 0.012 0.000 0.761 292 P CB 0.954 32.659 31.700 0.008 0.000 0.795 293 T N 1.411 115.994 114.554 0.048 0.000 2.865 293 T HA 0.225 4.582 4.350 0.011 0.000 0.294 293 T C 1.309 176.038 174.700 0.049 0.000 1.119 293 T CA -0.428 61.716 62.100 0.073 0.000 1.007 293 T CB 1.159 70.096 68.868 0.116 0.000 1.225 293 T HN 0.205 nan 8.240 nan 0.000 0.515 294 S N 0.614 116.337 115.700 0.038 0.000 2.547 294 S HA -0.035 4.441 4.470 0.011 0.000 0.235 294 S C 1.209 175.822 174.600 0.022 0.000 0.980 294 S CA 0.274 58.487 58.200 0.021 0.000 0.941 294 S CB -0.246 62.958 63.200 0.007 0.000 0.763 294 S HN 0.708 nan 8.310 nan 0.000 0.532 295 S N 0.875 116.596 115.700 0.036 0.000 2.525 295 S HA 0.643 5.120 4.470 0.011 0.000 0.242 295 S C 0.661 175.291 174.600 0.050 0.000 1.164 295 S CA -0.340 57.881 58.200 0.036 0.000 1.154 295 S CB -0.035 63.185 63.200 0.033 0.000 0.875 295 S HN 0.875 nan 8.310 nan 0.000 0.482 296 G N 1.195 110.023 108.800 0.046 0.000 2.756 296 G HA2 -0.128 3.838 3.960 0.011 0.000 0.678 296 G HA3 -0.128 3.838 3.960 0.011 0.000 0.678 296 G C -0.770 174.164 174.900 0.056 0.000 1.349 296 G CA -0.931 44.200 45.100 0.052 0.000 0.847 296 G HN 0.479 nan 8.290 nan 0.000 0.548 297 E N -0.689 119.543 120.200 0.054 0.000 2.328 297 E HA 0.434 4.790 4.350 0.011 0.000 0.265 297 E C 0.366 176.996 176.600 0.050 0.000 1.057 297 E CA -0.377 56.040 56.400 0.029 0.000 0.916 297 E CB 0.453 30.159 29.700 0.010 0.000 0.993 297 E HN 0.493 nan 8.360 nan 0.000 0.446 298 L N 5.147 126.376 121.223 0.011 0.000 2.350 298 L HA 0.322 4.668 4.340 0.011 0.000 0.275 298 L C -0.768 176.098 176.870 -0.008 0.000 1.099 298 L CA 0.056 54.920 54.840 0.041 0.000 0.808 298 L CB 0.527 42.577 42.059 -0.015 0.000 1.149 298 L HN 0.618 nan 8.230 nan 0.000 0.442 299 W N 4.976 126.268 121.300 -0.013 0.000 2.390 299 W HA 0.546 5.211 4.660 0.008 0.000 0.312 299 W C -0.292 176.202 176.519 -0.041 0.000 1.123 299 W CA -0.096 57.250 57.345 0.001 0.000 1.202 299 W CB 0.839 30.314 29.460 0.026 0.000 1.251 299 W HN 0.203 nan 8.180 nan 0.000 0.511 300 I N 5.477 126.116 120.570 0.115 0.000 2.355 300 I HA 0.216 4.393 4.170 0.011 0.000 0.288 300 I C -0.367 175.758 176.117 0.015 0.000 0.999 300 I CA -0.922 60.395 61.300 0.029 0.000 1.163 300 I CB 0.966 38.954 38.000 -0.020 0.000 1.316 300 I HN 0.094 nan 8.210 nan 0.000 0.454 301 L N 6.758 127.935 121.223 -0.076 0.000 2.356 301 L HA 0.360 4.706 4.340 0.011 0.000 0.282 301 L C 1.005 177.833 176.870 -0.070 0.000 1.132 301 L CA -0.199 54.515 54.840 -0.211 0.000 0.923 301 L CB 0.121 41.833 42.059 -0.579 0.000 1.278 301 L HN 0.731 nan 8.230 nan 0.000 0.436 302 G N 0.905 109.692 108.800 -0.022 0.000 2.531 302 G HA2 0.068 4.034 3.960 0.011 0.000 0.253 302 G HA3 0.068 4.034 3.960 0.011 0.000 0.253 302 G C 0.441 175.350 174.900 0.015 0.000 1.439 302 G CA -0.244 44.859 45.100 0.005 0.000 1.056 302 G HN 0.482 nan 8.290 nan 0.000 0.555 303 D N -0.845 119.545 120.400 -0.017 0.000 2.133 303 D HA -0.154 4.492 4.640 0.011 0.000 0.195 303 D C 2.690 178.960 176.300 -0.051 0.000 0.997 303 D CA 1.053 55.011 54.000 -0.069 0.000 0.840 303 D CB -0.529 40.256 40.800 -0.025 0.000 0.947 303 D HN 0.057 nan 8.370 nan 0.000 0.452 304 V N 0.509 120.411 119.914 -0.019 0.000 2.324 304 V HA -0.270 3.857 4.120 0.011 0.000 0.250 304 V C 2.113 178.209 176.094 0.003 0.000 1.060 304 V CA 1.569 63.855 62.300 -0.023 0.000 1.042 304 V CB -0.558 31.226 31.823 -0.065 0.000 0.650 304 V HN 0.115 nan 8.190 nan 0.000 0.450 305 F N 0.261 120.136 119.950 -0.125 0.000 2.118 305 F HA 0.005 4.537 4.527 0.010 0.000 0.293 305 F C 2.129 177.897 175.800 -0.054 0.000 1.102 305 F CA 1.463 59.403 58.000 -0.101 0.000 1.247 305 F CB -0.144 38.738 39.000 -0.197 0.000 1.017 305 F HN 0.010 nan 8.300 nan 0.000 0.475 306 I N 0.299 120.907 120.570 0.064 0.000 2.454 306 I HA -0.261 3.916 4.170 0.011 0.000 0.254 306 I C 2.250 178.250 176.117 -0.195 0.000 1.156 306 I CA 1.003 62.271 61.300 -0.054 0.000 1.433 306 I CB -0.551 37.418 38.000 -0.051 0.000 1.082 306 I HN 0.119 nan 8.210 nan 0.000 0.432 307 R N 0.542 120.910 120.500 -0.220 0.000 2.152 307 R HA -0.147 4.200 4.340 0.011 0.000 0.232 307 R C 2.009 178.160 176.300 -0.249 0.000 1.117 307 R CA 0.950 56.902 56.100 -0.246 0.000 0.981 307 R CB -0.120 30.074 30.300 -0.176 0.000 0.870 307 R HN 0.431 nan 8.270 nan 0.000 0.451 308 Q N -0.859 118.729 119.800 -0.353 0.000 2.376 308 Q HA 0.065 4.412 4.340 0.011 0.000 0.206 308 Q C -0.293 175.202 176.000 -0.841 0.000 0.921 308 Q CA 0.827 56.291 55.803 -0.567 0.000 0.911 308 Q CB 0.474 28.783 28.738 -0.714 0.000 1.032 308 Q HN 0.283 nan 8.270 nan 0.000 0.510 309 Y N -0.357 119.780 120.300 -0.273 0.000 2.338 309 Y HA 0.243 4.799 4.550 0.010 0.000 0.333 309 Y C -0.643 175.181 175.900 -0.125 0.000 0.968 309 Y CA -1.993 55.980 58.100 -0.210 0.000 1.123 309 Y CB 0.806 39.027 38.460 -0.399 0.000 1.165 309 Y HN -0.058 nan 8.280 nan 0.000 0.452 310 Y N 3.156 123.438 120.300 -0.030 0.000 2.544 310 Y HA 0.307 4.863 4.550 0.010 0.000 0.330 310 Y C -0.169 175.612 175.900 -0.199 0.000 1.136 310 Y CA 0.131 58.193 58.100 -0.063 0.000 1.417 310 Y CB 0.503 38.966 38.460 0.005 0.000 1.229 310 Y HN 0.601 nan 8.280 nan 0.000 0.532 311 T N 6.539 120.660 114.554 -0.721 0.000 2.812 311 T HA 0.510 4.867 4.350 0.011 0.000 0.282 311 T C -1.030 173.152 174.700 -0.863 0.000 0.990 311 T CA -0.709 60.939 62.100 -0.754 0.000 0.960 311 T CB 1.165 69.650 68.868 -0.640 0.000 0.948 311 T HN 0.413 nan 8.240 nan 0.000 0.438 312 V N 3.944 123.343 119.914 -0.858 0.000 2.398 312 V HA 0.517 4.644 4.120 0.011 0.000 0.286 312 V C -0.993 174.654 176.094 -0.746 0.000 1.026 312 V CA -0.812 61.109 62.300 -0.632 0.000 0.868 312 V CB 0.796 32.324 31.823 -0.493 0.000 0.982 312 V HN 0.791 nan 8.190 nan 0.000 0.443 313 F N 2.884 122.245 119.950 -0.981 0.000 2.347 313 F HA 0.444 4.978 4.527 0.010 0.000 0.366 313 F C 0.141 175.280 175.800 -1.101 0.000 1.107 313 F CA -0.930 56.217 58.000 -1.423 0.000 1.058 313 F CB 1.236 38.733 39.000 -2.505 0.000 1.236 313 F HN 0.422 nan 8.300 nan 0.000 0.456 314 D N 3.119 123.362 120.400 -0.262 0.000 2.427 314 D HA 0.238 4.885 4.640 0.011 0.000 0.226 314 D C 1.022 177.412 176.300 0.150 0.000 1.076 314 D CA -0.343 53.630 54.000 -0.046 0.000 0.849 314 D CB 0.930 41.812 40.800 0.137 0.000 1.052 314 D HN 0.314 nan 8.370 nan 0.000 0.515 315 R N 2.800 123.356 120.500 0.094 0.000 2.193 315 R HA 0.059 4.405 4.340 0.011 0.000 0.213 315 R C 1.575 177.883 176.300 0.013 0.000 1.055 315 R CA 0.694 56.859 56.100 0.108 0.000 0.995 315 R CB -0.336 30.004 30.300 0.068 0.000 0.893 315 R HN 0.516 nan 8.270 nan 0.000 0.459 316 A N 2.291 125.073 122.820 -0.063 0.000 1.933 316 A HA -0.154 4.172 4.320 0.011 0.000 0.218 316 A C 1.332 178.900 177.584 -0.028 0.000 1.175 316 A CA 1.617 53.605 52.037 -0.083 0.000 0.628 316 A CB -0.351 18.581 19.000 -0.114 0.000 0.814 316 A HN 0.608 nan 8.150 nan 0.000 0.444 317 N N -2.453 116.236 118.700 -0.019 0.000 2.305 317 N HA 0.033 4.779 4.740 0.011 0.000 0.248 317 N C -0.810 174.730 175.510 0.050 0.000 1.290 317 N CA -0.196 52.845 53.050 -0.014 0.000 0.873 317 N CB 0.179 38.608 38.487 -0.097 0.000 1.261 317 N HN 0.159 nan 8.380 nan 0.000 0.504 318 N N 1.374 120.155 118.700 0.135 0.000 2.696 318 N HA -0.150 4.597 4.740 0.011 0.000 0.256 318 N C -1.254 174.395 175.510 0.231 0.000 1.031 318 N CA 1.202 54.380 53.050 0.214 0.000 0.730 318 N CB -0.652 37.911 38.487 0.127 0.000 0.894 318 N HN 0.651 nan 8.380 nan 0.000 0.544 319 K N -0.611 119.974 120.400 0.308 0.000 2.546 319 K HA 0.529 4.855 4.320 0.011 0.000 0.264 319 K C -0.685 176.113 176.600 0.331 0.000 0.937 319 K CA -0.703 55.764 56.287 0.300 0.000 0.833 319 K CB 2.463 35.117 32.500 0.255 0.000 1.378 319 K HN -0.119 nan 8.250 nan 0.000 0.432 320 V N 0.871 120.896 119.914 0.186 0.000 2.547 320 V HA 0.618 4.745 4.120 0.011 0.000 0.299 320 V C 0.214 176.150 176.094 -0.263 0.000 1.040 320 V CA -0.650 61.558 62.300 -0.154 0.000 0.913 320 V CB 1.716 33.387 31.823 -0.254 0.000 0.992 320 V HN 0.909 nan 8.190 nan 0.000 0.449 321 G N 4.285 112.671 108.800 -0.690 0.000 2.557 321 G HA2 0.703 4.670 3.960 0.011 0.000 0.310 321 G HA3 0.703 4.670 3.960 0.011 0.000 0.310 321 G C -1.203 173.224 174.900 -0.788 0.000 1.328 321 G CA -0.436 43.985 45.100 -1.131 0.000 0.945 321 G HN 0.549 nan 8.290 nan 0.000 0.494 322 L N 1.367 122.254 121.223 -0.560 0.000 2.342 322 L HA 0.915 5.261 4.340 0.011 0.000 0.271 322 L C 0.234 176.991 176.870 -0.189 0.000 1.008 322 L CA -0.889 53.729 54.840 -0.369 0.000 0.818 322 L CB 2.326 44.124 42.059 -0.435 0.000 1.296 322 L HN 0.683 nan 8.230 nan 0.000 0.427 323 A N 2.590 125.401 122.820 -0.015 0.000 2.594 323 A HA 0.766 5.093 4.320 0.011 0.000 0.296 323 A C -2.977 174.797 177.584 0.316 0.000 1.061 323 A CA -1.205 50.908 52.037 0.126 0.000 0.689 323 A CB 1.689 20.645 19.000 -0.073 0.000 1.280 323 A HN 0.358 nan 8.150 nan 0.000 0.406 324 P HA 0.339 nan 4.420 nan 0.000 0.271 324 P C 0.174 177.520 177.300 0.077 0.000 1.216 324 P CA -0.200 62.954 63.100 0.090 0.000 0.776 324 P CB 0.714 32.456 31.700 0.068 0.000 0.881 325 V N 0.317 120.217 119.914 -0.024 0.000 2.673 325 V HA 0.452 4.578 4.120 0.011 0.000 0.303 325 V C 0.416 176.536 176.094 0.043 0.000 1.046 325 V CA -0.509 61.841 62.300 0.083 0.000 1.126 325 V CB -0.481 31.405 31.823 0.105 0.000 0.934 325 V HN 0.641 nan 8.190 nan 0.000 0.487 326 A N 0.000 122.843 122.820 0.039 0.000 2.254 326 A HA 0.000 4.326 4.320 0.011 0.000 0.244 326 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 326 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 326 A HN 0.000 nan 8.150 nan 0.000 0.486