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 4eca_1_C DATA FIRST_RESID 1 DATA SEQUENCE LPNITILATG GXIAGGGDSA TKSNYTVGKV GVENLVNAVP QLKDIANVKG DATA SEQUENCE EQVVNIGSQD MNDNVWLTLA KKINTDcDKT DGFVITHGVD TMEETAYFLD DATA SEQUENCE LTVKcDKPVV MVGAMRPSTS MSADGPFNLY NAVVTAADKA SANRGVLVVM DATA SEQUENCE NDTVLDGRDV TKTNTTDVAT FKSVNYGPLG YIHNGKIDYQ RTPARKHTSD DATA SEQUENCE TPFDVSKLNE LPKVGIVYNY ANASDLPAKA LVDAGYDGIV SAGVGNGNLY DATA SEQUENCE KSVFDTLATA AKTGTAVVRS SRVPTGATTQ DAEVDDAKYG FVASGTLNPQ DATA SEQUENCE KARVLLQLAL TQTKDPQQIQ QIFNQY 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.849 176.870 -0.036 0.000 1.165 1 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 1 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 2 P HA 0.049 nan 4.420 nan 0.000 0.266 2 P C -1.059 176.197 177.300 -0.072 0.000 1.195 2 P CA -0.084 62.980 63.100 -0.060 0.000 0.768 2 P CB 0.332 31.992 31.700 -0.067 0.000 0.838 3 N N 3.496 122.144 118.700 -0.086 0.000 2.414 3 N HA 0.147 4.887 4.740 0.001 0.000 0.256 3 N C -1.146 174.274 175.510 -0.149 0.000 1.029 3 N CA -0.052 52.938 53.050 -0.100 0.000 0.948 3 N CB 0.211 38.641 38.487 -0.096 0.000 1.102 3 N HN 0.145 nan 8.380 nan 0.000 0.496 4 I N 2.705 123.191 120.570 -0.139 0.000 2.406 4 I HA 0.208 4.378 4.170 0.001 0.000 0.290 4 I C 0.333 176.353 176.117 -0.162 0.000 0.999 4 I CA -0.494 60.702 61.300 -0.174 0.000 1.124 4 I CB 1.401 39.326 38.000 -0.124 0.000 1.289 4 I HN 0.296 nan 8.210 nan 0.000 0.441 5 T N 7.153 121.561 114.554 -0.243 0.000 2.799 5 T HA 0.566 4.917 4.350 0.001 0.000 0.286 5 T C 0.333 175.051 174.700 0.031 0.000 0.973 5 T CA -0.239 61.794 62.100 -0.111 0.000 1.035 5 T CB 0.979 69.754 68.868 -0.155 0.000 0.932 5 T HN 0.258 nan 8.240 nan 0.000 0.469 6 I N 4.704 125.305 120.570 0.052 0.000 2.330 6 I HA 0.284 4.455 4.170 0.001 0.000 0.286 6 I C -0.276 175.899 176.117 0.097 0.000 1.025 6 I CA -0.564 60.780 61.300 0.074 0.000 1.197 6 I CB 0.790 38.813 38.000 0.038 0.000 1.358 6 I HN 0.368 nan 8.210 nan 0.000 0.467 7 L N 6.599 127.899 121.223 0.128 0.000 2.268 7 L HA 0.493 4.834 4.340 0.001 0.000 0.289 7 L C 0.572 177.491 176.870 0.082 0.000 1.064 7 L CA -0.351 54.552 54.840 0.105 0.000 0.824 7 L CB 0.848 42.969 42.059 0.103 0.000 1.202 7 L HN 0.607 nan 8.230 nan 0.000 0.433 8 A N 1.938 124.797 122.820 0.066 0.000 2.289 8 A HA 0.514 4.835 4.320 0.001 0.000 0.298 8 A C 0.885 178.500 177.584 0.051 0.000 1.208 8 A CA -0.297 51.775 52.037 0.057 0.000 0.845 8 A CB 0.522 19.548 19.000 0.044 0.000 1.125 8 A HN 0.808 nan 8.150 nan 0.000 0.517 9 T N -0.523 114.063 114.554 0.052 0.000 3.010 9 T HA 0.528 4.878 4.350 0.001 0.000 0.257 9 T C 1.033 175.723 174.700 -0.017 0.000 1.020 9 T CA 0.972 63.087 62.100 0.024 0.000 0.938 9 T CB -0.062 68.831 68.868 0.041 0.000 1.049 9 T HN 2.343 nan 8.240 nan 0.000 0.522 10 G N 0.487 109.285 108.800 -0.003 0.000 2.395 10 G HA2 0.409 4.370 3.960 0.001 0.000 0.201 10 G HA3 0.409 4.370 3.960 0.001 0.000 0.201 10 G C 0.276 175.174 174.900 -0.002 0.000 1.206 10 G CA -0.023 45.073 45.100 -0.007 0.000 1.210 10 G HN 1.830 nan 8.290 nan 0.000 0.557 14 A N 0.820 123.643 122.820 0.006 0.000 2.343 14 A HA 0.645 4.966 4.320 0.001 0.000 0.223 14 A C 1.097 178.691 177.584 0.017 0.000 1.214 14 A CA 0.541 52.586 52.037 0.014 0.000 0.900 14 A CB -0.193 18.821 19.000 0.023 0.000 0.942 14 A HN 0.372 nan 8.150 nan 0.000 0.507 15 G N -0.462 108.343 108.800 0.008 0.000 2.420 15 G HA2 0.505 4.466 3.960 0.001 0.000 0.284 15 G HA3 0.505 4.466 3.960 0.001 0.000 0.284 15 G C 0.066 174.963 174.900 -0.004 0.000 1.177 15 G CA 0.244 45.372 45.100 0.045 0.000 0.841 15 G HN 0.680 nan 8.290 nan 0.000 0.527 16 G N -0.925 107.916 108.800 0.068 0.000 2.680 16 G HA2 0.818 4.778 3.960 0.001 0.000 0.290 16 G HA3 0.818 4.778 3.960 0.001 0.000 0.290 16 G C -0.371 174.606 174.900 0.129 0.000 1.355 16 G CA -0.048 45.084 45.100 0.053 0.000 0.903 16 G HN 1.098 nan 8.290 nan 0.000 0.474 17 G N -1.512 107.354 108.800 0.110 0.000 2.975 17 G HA2 0.520 4.481 3.960 0.001 0.000 0.291 17 G HA3 0.520 4.481 3.960 0.001 0.000 0.291 17 G C 0.373 175.316 174.900 0.071 0.000 1.334 17 G CA 0.302 45.477 45.100 0.124 0.000 0.843 17 G HN 0.485 nan 8.290 nan 0.000 0.548 18 D N -0.230 120.206 120.400 0.060 0.000 2.103 18 D HA -0.101 4.540 4.640 0.001 0.000 0.190 18 D C 1.290 177.610 176.300 0.034 0.000 0.997 18 D CA 1.995 56.018 54.000 0.039 0.000 0.833 18 D CB -0.247 40.571 40.800 0.031 0.000 0.961 18 D HN 0.468 nan 8.370 nan 0.000 0.447 19 S N -1.297 114.426 115.700 0.038 0.000 2.720 19 S HA 0.633 5.104 4.470 0.001 0.000 0.287 19 S C 0.542 175.161 174.600 0.030 0.000 1.168 19 S CA -0.358 57.859 58.200 0.029 0.000 0.832 19 S CB 1.777 64.990 63.200 0.022 0.000 1.166 19 S HN 0.211 nan 8.310 nan 0.000 0.493 20 A N 0.639 123.471 122.820 0.020 0.000 2.021 20 A HA 0.178 4.498 4.320 0.001 0.000 0.216 20 A C 1.748 179.343 177.584 0.018 0.000 1.163 20 A CA 1.472 53.519 52.037 0.015 0.000 0.676 20 A CB -1.092 17.913 19.000 0.008 0.000 0.818 20 A HN 1.230 nan 8.150 nan 0.000 0.453 21 T N -3.033 111.532 114.554 0.019 0.000 3.223 21 T HA 0.408 4.759 4.350 0.001 0.000 0.259 21 T C 0.148 174.863 174.700 0.025 0.000 1.015 21 T CA -0.297 61.814 62.100 0.019 0.000 0.908 21 T CB -0.155 68.721 68.868 0.014 0.000 1.054 21 T HN 0.218 nan 8.240 nan 0.000 0.567 22 K N 1.003 121.424 120.400 0.035 0.000 2.427 22 K HA 0.408 4.728 4.320 0.001 0.000 0.252 22 K C 0.769 177.410 176.600 0.069 0.000 0.931 22 K CA -0.361 55.952 56.287 0.043 0.000 0.793 22 K CB 1.985 34.508 32.500 0.038 0.000 1.211 22 K HN 0.118 nan 8.250 nan 0.000 0.426 23 S N 1.038 116.783 115.700 0.076 0.000 2.481 23 S HA -0.067 4.404 4.470 0.001 0.000 0.231 23 S C 0.359 175.075 174.600 0.193 0.000 0.996 23 S CA 0.229 58.504 58.200 0.125 0.000 0.942 23 S CB -0.413 62.844 63.200 0.095 0.000 0.768 23 S HN 0.590 nan 8.310 nan 0.000 0.520 24 N N 2.166 120.933 118.700 0.112 0.000 2.454 24 N HA 0.439 5.179 4.740 0.001 0.000 0.254 24 N C -0.510 175.115 175.510 0.191 0.000 1.228 24 N CA 0.023 53.114 53.050 0.067 0.000 0.900 24 N CB 0.007 38.507 38.487 0.020 0.000 1.089 24 N HN 0.682 nan 8.380 nan 0.000 0.449 25 Y N -3.021 117.284 120.300 0.008 0.000 2.732 25 Y HA 0.586 5.136 4.550 0.001 0.000 0.342 25 Y C -1.551 174.353 175.900 0.008 0.000 1.203 25 Y CA -1.402 56.703 58.100 0.010 0.000 1.092 25 Y CB 0.524 38.993 38.460 0.015 0.000 1.345 25 Y HN 0.504 nan 8.280 nan 0.000 0.458 26 T N -0.031 114.644 114.554 0.202 0.000 2.876 26 T HA 0.650 5.001 4.350 0.001 0.000 0.289 26 T C -0.956 173.873 174.700 0.215 0.000 1.014 26 T CA -0.954 61.206 62.100 0.101 0.000 0.986 26 T CB 1.731 70.619 68.868 0.033 0.000 1.021 26 T HN 0.716 nan 8.240 nan 0.000 0.458 27 V N 2.095 122.111 119.914 0.170 0.000 2.637 27 V HA 0.501 4.622 4.120 0.001 0.000 0.296 27 V C 1.412 177.552 176.094 0.077 0.000 1.046 27 V CA 0.952 63.342 62.300 0.149 0.000 1.066 27 V CB 0.285 32.182 31.823 0.123 0.000 0.968 27 V HN 1.507 nan 8.190 nan 0.000 0.483 28 G N 4.131 112.969 108.800 0.062 0.000 2.291 28 G HA2 -0.215 3.745 3.960 0.001 0.000 0.271 28 G HA3 -0.215 3.745 3.960 0.001 0.000 0.271 28 G C 0.424 175.345 174.900 0.035 0.000 1.099 28 G CA 0.285 45.407 45.100 0.037 0.000 0.919 28 G HN 0.768 nan 8.290 nan 0.000 0.496 29 K N -1.125 119.299 120.400 0.040 0.000 2.379 29 K HA 0.321 4.641 4.320 0.001 0.000 0.194 29 K C 1.272 177.887 176.600 0.025 0.000 1.031 29 K CA 1.123 57.430 56.287 0.034 0.000 1.037 29 K CB 0.578 33.103 32.500 0.042 0.000 0.824 29 K HN 0.802 nan 8.250 nan 0.000 0.516 30 V N -3.002 116.926 119.914 0.023 0.000 3.074 30 V HA 0.746 4.866 4.120 0.001 0.000 0.314 30 V C 0.149 176.255 176.094 0.020 0.000 1.117 30 V CA -1.140 61.172 62.300 0.020 0.000 1.014 30 V CB 1.475 33.309 31.823 0.018 0.000 1.057 30 V HN 0.045 nan 8.190 nan 0.000 0.438 31 G N -0.586 108.225 108.800 0.019 0.000 2.531 31 G HA2 0.467 4.427 3.960 0.001 0.000 0.313 31 G HA3 0.467 4.427 3.960 0.001 0.000 0.313 31 G C 0.532 175.445 174.900 0.022 0.000 1.238 31 G CA -0.027 45.084 45.100 0.020 0.000 0.994 31 G HN 1.144 nan 8.290 nan 0.000 0.493 32 V N -0.290 119.639 119.914 0.024 0.000 2.594 32 V HA -0.092 4.028 4.120 0.001 0.000 0.253 32 V C 2.554 178.662 176.094 0.024 0.000 1.069 32 V CA 2.654 64.970 62.300 0.027 0.000 1.082 32 V CB -0.470 31.371 31.823 0.031 0.000 0.680 32 V HN 0.766 nan 8.190 nan 0.000 0.469 33 E N 0.549 120.762 120.200 0.021 0.000 2.046 33 E HA -0.140 4.210 4.350 0.001 0.000 0.190 33 E C 1.910 178.522 176.600 0.020 0.000 0.982 33 E CA 1.789 58.201 56.400 0.020 0.000 0.800 33 E CB -0.479 29.231 29.700 0.017 0.000 0.756 33 E HN 0.775 nan 8.360 nan 0.000 0.449 34 N N 0.524 119.235 118.700 0.020 0.000 2.149 34 N HA -0.145 4.596 4.740 0.001 0.000 0.188 34 N C 1.689 177.212 175.510 0.023 0.000 1.019 34 N CA 0.740 53.802 53.050 0.019 0.000 0.857 34 N CB -0.128 38.369 38.487 0.018 0.000 0.997 34 N HN 0.041 nan 8.380 nan 0.000 0.426 35 L N 0.561 121.799 121.223 0.025 0.000 2.046 35 L HA -0.145 4.195 4.340 0.001 0.000 0.208 35 L C 2.158 179.048 176.870 0.035 0.000 1.077 35 L CA 1.033 55.891 54.840 0.029 0.000 0.747 35 L CB -0.394 41.683 42.059 0.030 0.000 0.896 35 L HN 0.118 nan 8.230 nan 0.000 0.432 36 V N -0.340 119.593 119.914 0.032 0.000 2.323 36 V HA -0.201 3.920 4.120 0.001 0.000 0.244 36 V C 2.101 178.217 176.094 0.036 0.000 1.041 36 V CA 1.530 63.850 62.300 0.034 0.000 1.025 36 V CB -0.651 31.188 31.823 0.026 0.000 0.656 36 V HN 0.469 nan 8.190 nan 0.000 0.451 37 N N 0.820 119.538 118.700 0.028 0.000 2.309 37 N HA -0.077 4.664 4.740 0.001 0.000 0.182 37 N C 1.776 177.302 175.510 0.028 0.000 1.018 37 N CA 1.461 54.526 53.050 0.026 0.000 0.876 37 N CB -0.305 38.194 38.487 0.020 0.000 0.972 37 N HN 0.506 nan 8.380 nan 0.000 0.434 38 A N 0.225 123.063 122.820 0.030 0.000 2.119 38 A HA 0.038 4.359 4.320 0.001 0.000 0.217 38 A C 0.898 178.506 177.584 0.040 0.000 1.153 38 A CA 0.620 52.675 52.037 0.029 0.000 0.692 38 A CB 0.213 19.230 19.000 0.028 0.000 0.799 38 A HN 0.059 nan 8.150 nan 0.000 0.458 39 V N 0.453 120.400 119.914 0.055 0.000 2.361 39 V HA 0.189 4.309 4.120 0.001 0.000 0.252 39 V C -2.010 174.137 176.094 0.088 0.000 0.986 39 V CA -0.811 61.538 62.300 0.082 0.000 1.033 39 V CB 0.866 32.762 31.823 0.122 0.000 1.282 39 V HN 0.279 nan 8.190 nan 0.000 0.514 40 P HA -0.098 nan 4.420 nan 0.000 0.236 40 P C 0.737 178.082 177.300 0.076 0.000 1.172 40 P CA 0.805 63.938 63.100 0.055 0.000 0.759 40 P CB 0.516 32.236 31.700 0.033 0.000 0.843 41 Q N -0.966 118.903 119.800 0.114 0.000 2.389 41 Q HA 0.046 4.387 4.340 0.001 0.000 0.204 41 Q C 1.905 178.062 176.000 0.261 0.000 0.944 41 Q CA 0.498 56.399 55.803 0.163 0.000 0.908 41 Q CB -0.842 27.953 28.738 0.095 0.000 1.002 41 Q HN 0.140 nan 8.270 nan 0.000 0.493 42 L N 0.644 121.999 121.223 0.220 0.000 2.129 42 L HA -0.206 4.134 4.340 0.001 0.000 0.212 42 L C 1.565 178.471 176.870 0.060 0.000 1.087 42 L CA 1.772 56.682 54.840 0.117 0.000 0.757 42 L CB -0.361 41.740 42.059 0.071 0.000 0.896 42 L HN 0.100 nan 8.230 nan 0.000 0.434 43 K N -0.578 119.860 120.400 0.064 0.000 2.442 43 K HA -0.097 4.224 4.320 0.001 0.000 0.198 43 K C 1.113 177.735 176.600 0.037 0.000 1.042 43 K CA 0.962 57.272 56.287 0.037 0.000 0.958 43 K CB -0.098 32.421 32.500 0.033 0.000 0.766 43 K HN 0.423 nan 8.250 nan 0.000 0.474 44 D N 0.129 120.567 120.400 0.063 0.000 2.349 44 D HA 0.047 4.688 4.640 0.001 0.000 0.214 44 D C 1.464 177.791 176.300 0.045 0.000 1.063 44 D CA 0.702 54.737 54.000 0.058 0.000 0.847 44 D CB 0.502 41.352 40.800 0.083 0.000 0.933 44 D HN 0.369 nan 8.370 nan 0.000 0.513 45 I N -3.396 117.188 120.570 0.023 0.000 4.433 45 I HA 0.438 4.608 4.170 0.001 0.000 0.322 45 I C 0.549 176.635 176.117 -0.052 0.000 1.284 45 I CA -0.344 60.941 61.300 -0.025 0.000 1.269 45 I CB 0.790 38.734 38.000 -0.093 0.000 1.219 45 I HN -0.213 nan 8.210 nan 0.000 0.436 46 A N 1.654 124.446 122.820 -0.048 0.000 2.609 46 A HA 0.618 4.939 4.320 0.001 0.000 0.291 46 A C -1.532 176.029 177.584 -0.039 0.000 1.096 46 A CA -0.537 51.467 52.037 -0.056 0.000 0.684 46 A CB 1.177 20.127 19.000 -0.084 0.000 1.282 46 A HN 0.206 nan 8.150 nan 0.000 0.412 47 N N 1.155 119.828 118.700 -0.044 0.000 2.678 47 N HA 0.387 5.127 4.740 0.001 0.000 0.231 47 N C -1.020 174.464 175.510 -0.043 0.000 1.038 47 N CA -0.101 52.928 53.050 -0.034 0.000 0.932 47 N CB 0.579 39.045 38.487 -0.034 0.000 1.176 47 N HN 0.352 nan 8.380 nan 0.000 0.511 48 V N 3.234 123.128 119.914 -0.032 0.000 2.583 48 V HA 0.241 4.362 4.120 0.001 0.000 0.287 48 V C 0.540 176.620 176.094 -0.022 0.000 1.051 48 V CA -0.297 61.984 62.300 -0.032 0.000 1.010 48 V CB 0.912 32.723 31.823 -0.019 0.000 0.988 48 V HN 0.584 nan 8.190 nan 0.000 0.478 49 K N 3.448 123.834 120.400 -0.025 0.000 2.579 49 K HA 0.607 4.927 4.320 0.001 0.000 0.250 49 K C -0.185 176.419 176.600 0.006 0.000 0.952 49 K CA -0.406 55.874 56.287 -0.011 0.000 0.857 49 K CB 1.545 34.033 32.500 -0.020 0.000 1.123 49 K HN 0.847 nan 8.250 nan 0.000 0.433 50 G N 2.961 111.771 108.800 0.016 0.000 2.412 50 G HA2 0.468 4.428 3.960 0.001 0.000 0.318 50 G HA3 0.468 4.428 3.960 0.001 0.000 0.318 50 G C -1.153 173.769 174.900 0.036 0.000 1.146 50 G CA -0.400 44.717 45.100 0.029 0.000 0.882 50 G HN 0.656 nan 8.290 nan 0.000 0.501 51 E N 0.018 120.246 120.200 0.047 0.000 2.307 51 E HA 0.124 4.474 4.350 0.001 0.000 0.280 51 E C -1.313 175.314 176.600 0.046 0.000 0.900 51 E CA -0.712 55.716 56.400 0.047 0.000 0.790 51 E CB 2.300 32.035 29.700 0.059 0.000 1.261 51 E HN 0.381 nan 8.360 nan 0.000 0.405 52 Q N 2.519 122.341 119.800 0.036 0.000 2.323 52 Q HA 0.161 4.502 4.340 0.001 0.000 0.257 52 Q C 0.078 176.098 176.000 0.033 0.000 1.022 52 Q CA 0.144 55.967 55.803 0.033 0.000 0.919 52 Q CB 1.162 29.915 28.738 0.025 0.000 1.220 52 Q HN 0.504 nan 8.270 nan 0.000 0.427 53 V N 4.016 123.953 119.914 0.038 0.000 2.331 53 V HA 0.029 4.149 4.120 0.001 0.000 0.242 53 V C 0.716 176.824 176.094 0.025 0.000 1.034 53 V CA 1.397 63.718 62.300 0.035 0.000 1.027 53 V CB -0.161 31.689 31.823 0.046 0.000 0.667 53 V HN 0.705 nan 8.190 nan 0.000 0.457 54 V N -2.716 117.210 119.914 0.021 0.000 3.080 54 V HA 0.685 4.806 4.120 0.001 0.000 0.311 54 V C -0.989 175.107 176.094 0.003 0.000 1.389 54 V CA -0.858 61.446 62.300 0.006 0.000 1.049 54 V CB 1.955 33.776 31.823 -0.004 0.000 1.078 54 V HN 0.211 nan 8.190 nan 0.000 0.468 55 N N 0.532 119.228 118.700 -0.007 0.000 2.700 55 N HA 0.448 5.188 4.740 0.001 0.000 0.242 55 N C -0.933 174.568 175.510 -0.015 0.000 1.541 55 N CA -0.303 52.744 53.050 -0.006 0.000 0.764 55 N CB 0.258 38.747 38.487 0.003 0.000 1.319 55 N HN 0.966 nan 8.380 nan 0.000 0.518 56 I N -2.245 118.304 120.570 -0.034 0.000 3.023 56 I HA 0.872 5.043 4.170 0.001 0.000 0.312 56 I C 0.719 176.806 176.117 -0.050 0.000 1.056 56 I CA -1.439 59.836 61.300 -0.041 0.000 1.033 56 I CB 1.704 39.670 38.000 -0.056 0.000 1.233 56 I HN 0.099 nan 8.210 nan 0.000 0.462 57 G N 0.872 109.652 108.800 -0.033 0.000 2.390 57 G HA2 0.297 4.257 3.960 0.001 0.000 0.270 57 G HA3 0.297 4.257 3.960 0.001 0.000 0.270 57 G C 0.826 175.694 174.900 -0.054 0.000 1.211 57 G CA -0.025 45.065 45.100 -0.017 0.000 0.842 57 G HN 0.901 nan 8.290 nan 0.000 0.519 58 S N 1.245 116.900 115.700 -0.075 0.000 2.537 58 S HA -0.175 4.296 4.470 0.001 0.000 0.240 58 S C 1.912 176.521 174.600 0.015 0.000 0.981 58 S CA 1.298 59.444 58.200 -0.089 0.000 0.948 58 S CB -0.132 63.014 63.200 -0.091 0.000 0.759 58 S HN 0.747 nan 8.310 nan 0.000 0.531 59 Q N 0.989 120.798 119.800 0.016 0.000 2.291 59 Q HA -0.069 4.271 4.340 0.001 0.000 0.205 59 Q C 0.134 176.126 176.000 -0.014 0.000 0.970 59 Q CA 1.228 57.041 55.803 0.016 0.000 0.876 59 Q CB -0.548 28.193 28.738 0.005 0.000 0.935 59 Q HN 0.504 nan 8.270 nan 0.000 0.455 60 D N 0.353 120.732 120.400 -0.035 0.000 2.388 60 D HA 0.147 4.787 4.640 0.001 0.000 0.221 60 D C 0.033 176.276 176.300 -0.095 0.000 1.133 60 D CA -0.252 53.711 54.000 -0.062 0.000 0.831 60 D CB 0.050 40.817 40.800 -0.056 0.000 0.962 60 D HN 0.161 nan 8.370 nan 0.000 0.502 61 M N 2.048 121.598 119.600 -0.084 0.000 2.250 61 M HA 0.094 4.575 4.480 0.001 0.000 0.325 61 M C -0.046 176.064 176.300 -0.316 0.000 1.084 61 M CA 0.105 55.331 55.300 -0.123 0.000 1.161 61 M CB 0.133 32.775 32.600 0.071 0.000 1.481 61 M HN 0.080 nan 8.290 nan 0.000 0.449 62 N N 0.485 118.868 118.700 -0.528 0.000 3.020 62 N HA 0.392 5.133 4.740 0.001 0.000 0.248 62 N C -0.616 174.336 175.510 -0.929 0.000 1.480 62 N CA -0.757 51.891 53.050 -0.670 0.000 0.874 62 N CB 0.285 38.556 38.487 -0.360 0.000 1.433 62 N HN 0.445 nan 8.380 nan 0.000 0.530 63 D N -0.284 119.671 120.400 -0.742 0.000 2.158 63 D HA -0.147 4.494 4.640 0.001 0.000 0.197 63 D C 0.756 176.885 176.300 -0.286 0.000 0.995 63 D CA 1.630 55.309 54.000 -0.534 0.000 0.846 63 D CB -0.471 40.154 40.800 -0.292 0.000 0.941 63 D HN 0.623 nan 8.370 nan 0.000 0.456 64 N N -0.257 118.310 118.700 -0.222 0.000 2.142 64 N HA -0.088 4.653 4.740 0.001 0.000 0.186 64 N C 1.827 177.294 175.510 -0.071 0.000 1.023 64 N CA 0.583 53.568 53.050 -0.109 0.000 0.852 64 N CB 0.059 38.492 38.487 -0.091 0.000 0.998 64 N HN -0.022 nan 8.380 nan 0.000 0.424 65 V N 0.074 119.922 119.914 -0.110 0.000 2.515 65 V HA -0.170 3.950 4.120 0.001 0.000 0.250 65 V C 1.653 177.826 176.094 0.131 0.000 1.058 65 V CA 1.222 63.522 62.300 -0.001 0.000 1.064 65 V CB -0.541 31.280 31.823 -0.004 0.000 0.675 65 V HN 0.446 nan 8.190 nan 0.000 0.461 66 W N 0.084 121.246 121.300 -0.230 0.000 2.378 66 W HA -0.027 4.634 4.660 0.001 0.000 0.313 66 W C 2.286 178.726 176.519 -0.133 0.000 1.197 66 W CA 0.632 57.730 57.345 -0.412 0.000 1.304 66 W CB -1.411 27.324 29.460 -1.208 0.000 1.148 66 W HN 0.186 nan 8.180 nan 0.000 0.494 67 L N -0.288 121.020 121.223 0.141 0.000 1.990 67 L HA -0.289 4.051 4.340 0.001 0.000 0.213 67 L C 2.378 179.334 176.870 0.144 0.000 1.072 67 L CA 2.110 57.070 54.840 0.199 0.000 0.755 67 L CB -1.604 40.522 42.059 0.112 0.000 0.889 67 L HN -0.056 nan 8.230 nan 0.000 0.432 68 T N 0.152 114.759 114.554 0.089 0.000 2.685 68 T HA -0.204 4.147 4.350 0.001 0.000 0.268 68 T C 1.904 176.643 174.700 0.065 0.000 1.034 68 T CA 1.230 63.367 62.100 0.062 0.000 1.149 68 T CB -0.176 68.716 68.868 0.041 0.000 0.860 68 T HN 0.068 nan 8.240 nan 0.000 0.449 69 L N 0.705 121.985 121.223 0.095 0.000 2.056 69 L HA 0.037 4.378 4.340 0.001 0.000 0.207 69 L C 2.880 179.760 176.870 0.018 0.000 1.078 69 L CA 1.888 56.766 54.840 0.063 0.000 0.749 69 L CB -1.668 40.453 42.059 0.104 0.000 0.901 69 L HN 0.270 nan 8.230 nan 0.000 0.433 70 A N -0.267 122.610 122.820 0.094 0.000 1.873 70 A HA -0.216 4.105 4.320 0.001 0.000 0.215 70 A C 2.313 179.885 177.584 -0.019 0.000 1.186 70 A CA 1.517 53.573 52.037 0.032 0.000 0.616 70 A CB -0.341 18.727 19.000 0.114 0.000 0.823 70 A HN 0.347 nan 8.150 nan 0.000 0.442 71 K N -0.238 120.177 120.400 0.024 0.000 2.032 71 K HA -0.230 4.091 4.320 0.001 0.000 0.209 71 K C 2.191 178.780 176.600 -0.018 0.000 1.048 71 K CA 1.835 58.127 56.287 0.008 0.000 0.927 71 K CB -0.169 32.349 32.500 0.029 0.000 0.712 71 K HN 0.413 nan 8.250 nan 0.000 0.441 72 K N 1.827 122.213 120.400 -0.024 0.000 2.057 72 K HA -0.103 4.218 4.320 0.001 0.000 0.207 72 K C 1.742 178.270 176.600 -0.120 0.000 1.049 72 K CA 1.400 57.664 56.287 -0.038 0.000 0.931 72 K CB -0.298 32.190 32.500 -0.020 0.000 0.714 72 K HN 0.129 nan 8.250 nan 0.000 0.440 73 I N 0.888 121.303 120.570 -0.258 0.000 2.252 73 I HA -0.258 3.912 4.170 0.001 0.000 0.245 73 I C 1.776 177.734 176.117 -0.264 0.000 1.102 73 I CA 1.100 62.064 61.300 -0.560 0.000 1.385 73 I CB -0.495 37.113 38.000 -0.653 0.000 1.064 73 I HN 0.244 nan 8.210 nan 0.000 0.414 74 N N 0.475 119.093 118.700 -0.137 0.000 2.120 74 N HA -0.133 4.608 4.740 0.001 0.000 0.188 74 N C 1.864 177.374 175.510 -0.000 0.000 1.024 74 N CA 1.707 54.725 53.050 -0.053 0.000 0.852 74 N CB -0.606 37.854 38.487 -0.045 0.000 1.003 74 N HN 0.280 nan 8.380 nan 0.000 0.424 75 T N 0.993 115.548 114.554 0.002 0.000 2.867 75 T HA -0.076 4.274 4.350 0.001 0.000 0.268 75 T C 0.573 175.313 174.700 0.067 0.000 1.057 75 T CA 1.204 63.321 62.100 0.029 0.000 1.136 75 T CB -0.083 68.799 68.868 0.023 0.000 0.874 75 T HN 0.185 nan 8.240 nan 0.000 0.466 76 D N -0.533 119.937 120.400 0.118 0.000 2.398 76 D HA 0.183 4.823 4.640 0.001 0.000 0.210 76 D C 1.671 178.151 176.300 0.301 0.000 1.094 76 D CA -0.137 53.981 54.000 0.196 0.000 0.839 76 D CB -0.467 40.483 40.800 0.250 0.000 0.963 76 D HN 0.289 nan 8.370 nan 0.000 0.506 77 c N 1.624 120.402 118.600 0.297 0.000 2.388 77 c HA -0.245 4.326 4.570 0.001 0.000 0.277 77 c C 2.063 176.240 174.090 0.144 0.000 1.210 77 c CA 1.965 58.489 56.329 0.324 0.000 1.743 77 c CB -0.932 41.693 42.510 0.191 0.000 2.047 77 c HN 0.464 nan 8.230 nan 0.000 0.458 78 D N 0.279 120.733 120.400 0.090 0.000 2.315 78 D HA -0.175 4.465 4.640 0.001 0.000 0.211 78 D C 1.888 178.201 176.300 0.022 0.000 0.977 78 D CA 1.230 55.255 54.000 0.043 0.000 0.894 78 D CB -0.334 40.487 40.800 0.035 0.000 0.910 78 D HN 0.621 nan 8.370 nan 0.000 0.490 79 K N -0.720 119.698 120.400 0.030 0.000 2.284 79 K HA 0.081 4.402 4.320 0.001 0.000 0.198 79 K C 1.024 177.594 176.600 -0.051 0.000 1.048 79 K CA 0.643 56.931 56.287 0.001 0.000 0.987 79 K CB 0.407 32.920 32.500 0.021 0.000 0.800 79 K HN 0.133 nan 8.250 nan 0.000 0.486 80 T N -0.417 114.073 114.554 -0.108 0.000 2.910 80 T HA 0.160 4.511 4.350 0.001 0.000 0.287 80 T C -0.387 174.178 174.700 -0.224 0.000 1.050 80 T CA -0.722 61.248 62.100 -0.216 0.000 1.011 80 T CB 1.653 70.284 68.868 -0.394 0.000 1.195 80 T HN -0.172 nan 8.240 nan 0.000 0.540 81 D N 0.128 120.390 120.400 -0.231 0.000 2.305 81 D HA 0.336 4.976 4.640 0.001 0.000 0.206 81 D C 0.800 176.985 176.300 -0.192 0.000 0.974 81 D CA 0.828 54.726 54.000 -0.170 0.000 0.871 81 D CB 0.367 41.093 40.800 -0.123 0.000 0.947 81 D HN 0.771 nan 8.370 nan 0.000 0.516 82 G N -1.005 107.591 108.800 -0.340 0.000 2.451 82 G HA2 0.451 4.411 3.960 0.001 0.000 0.292 82 G HA3 0.451 4.411 3.960 0.001 0.000 0.292 82 G C -1.775 172.826 174.900 -0.499 0.000 1.427 82 G CA -0.896 44.049 45.100 -0.259 0.000 0.792 82 G HN -0.053 nan 8.290 nan 0.000 0.498 83 F N -0.946 118.983 119.950 -0.035 0.000 2.603 83 F HA 0.778 5.306 4.527 0.000 0.000 0.317 83 F C -0.007 175.770 175.800 -0.039 0.000 1.066 83 F CA -0.912 57.069 58.000 -0.031 0.000 0.941 83 F CB 2.865 41.849 39.000 -0.026 0.000 1.291 83 F HN 0.329 nan 8.300 nan 0.000 0.472 84 V N 3.206 123.227 119.914 0.178 0.000 2.623 84 V HA 0.478 4.599 4.120 0.001 0.000 0.304 84 V C -0.989 175.164 176.094 0.098 0.000 1.054 84 V CA -0.620 61.727 62.300 0.079 0.000 0.882 84 V CB 2.061 33.896 31.823 0.021 0.000 1.002 84 V HN 0.487 nan 8.190 nan 0.000 0.424 85 I N 3.960 124.567 120.570 0.062 0.000 2.382 85 I HA 0.399 4.569 4.170 0.001 0.000 0.285 85 I C 0.569 176.726 176.117 0.066 0.000 1.007 85 I CA -0.175 61.166 61.300 0.067 0.000 1.142 85 I CB 2.137 40.162 38.000 0.043 0.000 1.289 85 I HN 0.727 nan 8.210 nan 0.000 0.453 86 T N 2.743 117.345 114.554 0.081 0.000 2.832 86 T HA 0.426 4.776 4.350 0.001 0.000 0.296 86 T C -0.375 174.417 174.700 0.154 0.000 0.968 86 T CA -0.308 61.842 62.100 0.083 0.000 1.107 86 T CB 0.855 69.758 68.868 0.058 0.000 0.916 86 T HN 0.610 nan 8.240 nan 0.000 0.517 87 H N 0.776 119.854 119.070 0.014 0.000 3.017 87 H HA 0.488 5.045 4.556 0.001 0.000 0.346 87 H C 0.152 175.510 175.328 0.049 0.000 1.286 87 H CA -0.410 55.660 56.048 0.036 0.000 1.120 87 H CB 1.782 31.562 29.762 0.030 0.000 1.860 87 H HN 0.977 nan 8.280 nan 0.000 0.542 88 G N 0.374 109.197 108.800 0.039 0.000 2.606 88 G HA2 0.337 4.297 3.960 0.001 0.000 0.252 88 G HA3 0.337 4.297 3.960 0.001 0.000 0.252 88 G C 1.275 176.370 174.900 0.325 0.000 1.206 88 G CA 0.094 45.276 45.100 0.136 0.000 0.861 88 G HN 0.493 nan 8.290 nan 0.000 0.561 89 V N -1.179 118.914 119.914 0.299 0.000 2.591 89 V HA -0.046 4.075 4.120 0.001 0.000 0.249 89 V C 2.011 178.359 176.094 0.423 0.000 1.053 89 V CA 2.021 64.591 62.300 0.451 0.000 1.068 89 V CB -0.715 31.385 31.823 0.462 0.000 0.689 89 V HN 0.476 nan 8.190 nan 0.000 0.462 90 D N 2.339 122.903 120.400 0.275 0.000 2.177 90 D HA -0.183 4.458 4.640 0.001 0.000 0.189 90 D C 2.014 178.458 176.300 0.240 0.000 1.002 90 D CA 2.994 57.117 54.000 0.206 0.000 0.845 90 D CB -0.576 40.310 40.800 0.143 0.000 0.960 90 D HN 0.760 nan 8.370 nan 0.000 0.447 91 T N -2.660 112.078 114.554 0.306 0.000 3.228 91 T HA 0.250 4.600 4.350 0.001 0.000 0.278 91 T C 1.367 176.307 174.700 0.400 0.000 1.014 91 T CA -0.189 62.115 62.100 0.341 0.000 0.904 91 T CB -0.148 68.925 68.868 0.342 0.000 1.110 91 T HN 0.046 nan 8.240 nan 0.000 0.541 92 M N 2.249 122.066 119.600 0.362 0.000 2.202 92 M HA -0.128 4.353 4.480 0.001 0.000 0.262 92 M C 2.287 178.577 176.300 -0.017 0.000 1.063 92 M CA 2.104 57.406 55.300 0.004 0.000 1.097 92 M CB -0.249 32.358 32.600 0.012 0.000 1.382 92 M HN 0.488 nan 8.290 nan 0.000 0.413 93 E N -0.232 120.074 120.200 0.175 0.000 2.204 93 E HA -0.228 4.123 4.350 0.001 0.000 0.194 93 E C 1.417 178.085 176.600 0.114 0.000 0.989 93 E CA 1.539 58.031 56.400 0.153 0.000 0.824 93 E CB -0.460 29.373 29.700 0.222 0.000 0.756 93 E HN 0.719 nan 8.360 nan 0.000 0.477 94 E N 0.599 120.890 120.200 0.151 0.000 2.051 94 E HA -0.068 4.283 4.350 0.001 0.000 0.189 94 E C 2.089 178.604 176.600 -0.141 0.000 0.979 94 E CA 1.561 58.061 56.400 0.167 0.000 0.803 94 E CB 0.019 29.966 29.700 0.412 0.000 0.761 94 E HN 0.247 nan 8.360 nan 0.000 0.451 95 T N 1.208 115.664 114.554 -0.163 0.000 2.737 95 T HA -0.132 4.218 4.350 0.001 0.000 0.265 95 T C 2.061 176.552 174.700 -0.349 0.000 1.038 95 T CA 1.195 62.998 62.100 -0.495 0.000 1.144 95 T CB -0.255 68.451 68.868 -0.269 0.000 0.866 95 T HN 0.220 nan 8.240 nan 0.000 0.434 96 A N 0.619 123.306 122.820 -0.222 0.000 1.940 96 A HA -0.144 4.177 4.320 0.001 0.000 0.219 96 A C 2.127 179.671 177.584 -0.066 0.000 1.176 96 A CA 1.601 53.551 52.037 -0.145 0.000 0.631 96 A CB -0.946 17.989 19.000 -0.108 0.000 0.814 96 A HN 0.561 nan 8.150 nan 0.000 0.446 97 Y N -0.963 119.234 120.300 -0.172 0.000 2.220 97 Y HA -0.106 4.445 4.550 0.001 0.000 0.291 97 Y C 1.937 177.715 175.900 -0.202 0.000 1.129 97 Y CA 1.066 59.081 58.100 -0.142 0.000 1.161 97 Y CB -0.767 37.641 38.460 -0.087 0.000 0.997 97 Y HN 0.358 nan 8.280 nan 0.000 0.522 98 F N 0.172 119.778 119.950 -0.574 0.000 2.102 98 F HA -0.232 4.296 4.527 0.001 0.000 0.298 98 F C 1.887 177.390 175.800 -0.495 0.000 1.105 98 F CA 1.846 59.420 58.000 -0.710 0.000 1.239 98 F CB -0.488 37.807 39.000 -1.174 0.000 0.991 98 F HN 0.007 nan 8.300 nan 0.000 0.474 99 L N -0.153 120.878 121.223 -0.320 0.000 2.141 99 L HA -0.179 4.161 4.340 0.001 0.000 0.209 99 L C 2.055 178.752 176.870 -0.289 0.000 1.094 99 L CA 1.430 56.104 54.840 -0.278 0.000 0.763 99 L CB -0.895 41.073 42.059 -0.151 0.000 0.908 99 L HN 0.120 nan 8.230 nan 0.000 0.437 100 D N 0.448 120.697 120.400 -0.252 0.000 2.265 100 D HA -0.154 4.487 4.640 0.001 0.000 0.208 100 D C 1.946 178.148 176.300 -0.162 0.000 0.977 100 D CA 1.260 55.163 54.000 -0.162 0.000 0.871 100 D CB 0.172 40.937 40.800 -0.059 0.000 0.925 100 D HN 0.283 nan 8.370 nan 0.000 0.485 101 L N -1.224 119.800 121.223 -0.333 0.000 2.701 101 L HA 0.172 4.513 4.340 0.001 0.000 0.238 101 L C 1.766 178.503 176.870 -0.222 0.000 1.106 101 L CA 0.776 55.473 54.840 -0.238 0.000 0.898 101 L CB 0.449 42.280 42.059 -0.380 0.000 1.188 101 L HN 0.031 nan 8.230 nan 0.000 0.508 102 T N -4.665 109.644 114.554 -0.408 0.000 2.975 102 T HA 0.213 4.563 4.350 0.001 0.000 0.257 102 T C 0.512 175.078 174.700 -0.223 0.000 1.003 102 T CA -0.073 61.816 62.100 -0.352 0.000 0.932 102 T CB 0.284 68.778 68.868 -0.623 0.000 1.087 102 T HN -0.119 nan 8.240 nan 0.000 0.512 103 V N 3.410 123.202 119.914 -0.204 0.000 2.385 103 V HA 0.324 4.445 4.120 0.001 0.000 0.269 103 V C 0.734 176.774 176.094 -0.091 0.000 1.043 103 V CA -0.540 61.675 62.300 -0.143 0.000 0.906 103 V CB 1.193 32.921 31.823 -0.159 0.000 0.995 103 V HN 0.280 nan 8.190 nan 0.000 0.467 104 K N 2.336 122.694 120.400 -0.070 0.000 2.426 104 K HA 0.100 4.421 4.320 0.001 0.000 0.193 104 K C 0.669 177.259 176.600 -0.017 0.000 1.028 104 K CA 0.256 56.519 56.287 -0.040 0.000 1.047 104 K CB -0.204 32.272 32.500 -0.041 0.000 0.821 104 K HN 0.619 nan 8.250 nan 0.000 0.513 105 c N 3.394 121.983 118.600 -0.017 0.000 2.520 105 c HA 0.163 4.734 4.570 0.001 0.000 0.369 105 c C 0.889 174.996 174.090 0.028 0.000 1.244 105 c CA -0.556 55.788 56.329 0.025 0.000 1.677 105 c CB -0.928 41.617 42.510 0.058 0.000 2.324 105 c HN 0.323 nan 8.230 nan 0.000 0.557 106 D N 3.629 124.047 120.400 0.029 0.000 2.325 106 D HA 0.041 4.682 4.640 0.001 0.000 0.234 106 D C 0.596 176.907 176.300 0.018 0.000 1.122 106 D CA 0.418 54.431 54.000 0.022 0.000 0.850 106 D CB 0.394 41.210 40.800 0.027 0.000 0.921 106 D HN 0.653 nan 8.370 nan 0.000 0.513 107 K N 1.217 121.646 120.400 0.048 0.000 2.168 107 K HA 0.209 4.530 4.320 0.001 0.000 0.258 107 K C -2.494 174.136 176.600 0.050 0.000 1.010 107 K CA -1.548 54.763 56.287 0.041 0.000 0.929 107 K CB 0.389 32.925 32.500 0.060 0.000 0.998 107 K HN -0.205 nan 8.250 nan 0.000 0.479 108 P HA -0.093 nan 4.420 nan 0.000 0.258 108 P C -1.176 176.172 177.300 0.081 0.000 1.172 108 P CA 0.331 63.441 63.100 0.017 0.000 0.762 108 P CB 0.375 32.075 31.700 -0.001 0.000 0.764 109 V N 5.958 125.902 119.914 0.050 0.000 2.357 109 V HA 0.186 4.306 4.120 0.001 0.000 0.281 109 V C -0.006 176.092 176.094 0.007 0.000 1.015 109 V CA -0.488 61.856 62.300 0.074 0.000 0.827 109 V CB 1.837 33.668 31.823 0.013 0.000 1.018 109 V HN 0.182 nan 8.190 nan 0.000 0.432 110 V N 5.831 125.759 119.914 0.023 0.000 2.483 110 V HA 0.542 4.663 4.120 0.001 0.000 0.295 110 V C 0.119 176.193 176.094 -0.034 0.000 1.035 110 V CA -0.482 61.806 62.300 -0.020 0.000 0.896 110 V CB 1.918 33.727 31.823 -0.022 0.000 0.986 110 V HN 0.723 nan 8.190 nan 0.000 0.447 111 M N 4.508 124.060 119.600 -0.079 0.000 2.404 111 M HA 0.696 5.177 4.480 0.001 0.000 0.338 111 M C -0.955 175.274 176.300 -0.118 0.000 1.150 111 M CA -0.699 54.541 55.300 -0.101 0.000 1.016 111 M CB 2.116 34.614 32.600 -0.171 0.000 1.672 111 M HN 0.487 nan 8.290 nan 0.000 0.448 112 V N 1.635 121.501 119.914 -0.080 0.000 2.971 112 V HA 0.993 5.114 4.120 0.001 0.000 0.309 112 V C -0.735 175.334 176.094 -0.041 0.000 1.130 112 V CA -0.094 62.156 62.300 -0.084 0.000 0.964 112 V CB 2.335 34.127 31.823 -0.052 0.000 1.029 112 V HN 1.001 nan 8.190 nan 0.000 0.427 113 G N 2.997 111.766 108.800 -0.051 0.000 2.827 113 G HA2 0.960 4.921 3.960 0.001 0.000 0.296 113 G HA3 0.960 4.921 3.960 0.001 0.000 0.296 113 G C -1.253 173.674 174.900 0.046 0.000 1.362 113 G CA -0.264 44.849 45.100 0.021 0.000 0.809 113 G HN 1.622 nan 8.290 nan 0.000 0.522 114 A N -0.568 122.296 122.820 0.073 0.000 2.488 114 A HA 0.595 4.915 4.320 0.001 0.000 0.298 114 A C 0.414 178.036 177.584 0.064 0.000 1.044 114 A CA -0.490 51.584 52.037 0.061 0.000 0.693 114 A CB 1.654 20.664 19.000 0.016 0.000 1.272 114 A HN 0.472 nan 8.150 nan 0.000 0.402 115 M N 0.556 120.205 119.600 0.081 0.000 2.388 115 M HA 0.119 4.600 4.480 0.001 0.000 0.265 115 M C 0.755 177.051 176.300 -0.007 0.000 1.088 115 M CA 1.202 56.548 55.300 0.077 0.000 1.134 115 M CB -0.720 31.942 32.600 0.104 0.000 1.384 115 M HN 0.687 nan 8.290 nan 0.000 0.447 116 R N 0.922 121.390 120.500 -0.053 0.000 2.460 116 R HA 0.370 4.711 4.340 0.001 0.000 0.303 116 R C -2.248 173.907 176.300 -0.242 0.000 0.968 116 R CA -1.648 54.377 56.100 -0.123 0.000 0.889 116 R CB 1.161 31.433 30.300 -0.045 0.000 1.123 116 R HN -0.005 nan 8.270 nan 0.000 0.455 117 P HA -0.027 nan 4.420 nan 0.000 0.273 117 P C 0.216 177.411 177.300 -0.174 0.000 1.250 117 P CA -0.181 62.659 63.100 -0.433 0.000 0.793 117 P CB 0.881 32.226 31.700 -0.593 0.000 1.011 118 S N -0.171 115.465 115.700 -0.108 0.000 2.419 118 S HA -0.179 4.291 4.470 0.001 0.000 0.235 118 S C 1.665 176.246 174.600 -0.031 0.000 1.019 118 S CA 2.022 60.194 58.200 -0.046 0.000 0.982 118 S CB -2.111 61.076 63.200 -0.021 0.000 0.789 118 S HN 0.682 nan 8.310 nan 0.000 0.490 119 T N 1.097 115.633 114.554 -0.030 0.000 2.915 119 T HA 0.033 4.383 4.350 0.001 0.000 0.269 119 T C 1.203 175.898 174.700 -0.007 0.000 1.071 119 T CA 0.581 62.676 62.100 -0.008 0.000 1.132 119 T CB -0.941 67.933 68.868 0.010 0.000 0.878 119 T HN 0.653 nan 8.240 nan 0.000 0.479 120 S N 1.174 116.863 115.700 -0.020 0.000 2.576 120 S HA 0.333 4.803 4.470 0.001 0.000 0.272 120 S C 0.083 174.679 174.600 -0.007 0.000 1.352 120 S CA -0.934 57.260 58.200 -0.010 0.000 1.021 120 S CB 0.202 63.391 63.200 -0.019 0.000 0.887 120 S HN 0.459 nan 8.310 nan 0.000 0.542 121 M N 1.729 121.328 119.600 -0.001 0.000 2.233 121 M HA 0.170 4.651 4.480 0.001 0.000 0.350 121 M C 0.098 176.396 176.300 -0.004 0.000 1.176 121 M CA 0.426 55.724 55.300 -0.003 0.000 1.150 121 M CB 0.154 32.754 32.600 -0.000 0.000 1.530 121 M HN 1.026 nan 8.290 nan 0.000 0.459 122 S N 2.219 117.914 115.700 -0.008 0.000 3.631 122 S HA -0.163 4.308 4.470 0.001 0.000 0.366 122 S C -0.061 174.540 174.600 0.001 0.000 0.993 122 S CA 0.433 58.628 58.200 -0.008 0.000 1.167 122 S CB -1.702 61.494 63.200 -0.006 0.000 0.909 122 S HN 0.956 nan 8.310 nan 0.000 0.478 123 A N 1.359 124.179 122.820 -0.000 0.000 2.511 123 A HA 0.348 4.669 4.320 0.001 0.000 0.242 123 A C 1.290 178.890 177.584 0.027 0.000 1.069 123 A CA 0.301 52.340 52.037 0.002 0.000 0.763 123 A CB 0.261 19.258 19.000 -0.005 0.000 1.001 123 A HN 0.596 nan 8.150 nan 0.000 0.498 124 D N 2.695 123.118 120.400 0.038 0.000 2.305 124 D HA -0.030 4.611 4.640 0.001 0.000 0.206 124 D C 1.536 177.894 176.300 0.096 0.000 0.974 124 D CA 1.032 55.079 54.000 0.080 0.000 0.871 124 D CB -0.814 40.036 40.800 0.084 0.000 0.947 124 D HN 0.559 nan 8.370 nan 0.000 0.516 125 G N 2.124 110.960 108.800 0.059 0.000 2.529 125 G HA2 -0.245 3.715 3.960 0.001 0.000 0.219 125 G HA3 -0.245 3.715 3.960 0.001 0.000 0.219 125 G C -0.629 174.325 174.900 0.090 0.000 1.177 125 G CA 1.015 46.150 45.100 0.058 0.000 0.773 125 G HN 0.332 nan 8.290 nan 0.000 0.573 126 P HA -0.174 nan 4.420 nan 0.000 0.208 126 P C 1.665 179.104 177.300 0.232 0.000 1.180 126 P CA 0.994 64.176 63.100 0.136 0.000 0.935 126 P CB -0.246 31.517 31.700 0.104 0.000 0.785 127 F N -0.079 119.904 119.950 0.055 0.000 2.202 127 F HA -0.198 4.329 4.527 0.001 0.000 0.301 127 F C 1.814 177.694 175.800 0.133 0.000 1.082 127 F CA 1.412 59.468 58.000 0.092 0.000 1.313 127 F CB -0.980 38.042 39.000 0.036 0.000 1.024 127 F HN -0.138 nan 8.300 nan 0.000 0.495 128 N N 0.360 119.146 118.700 0.144 0.000 2.039 128 N HA -0.185 4.556 4.740 0.001 0.000 0.193 128 N C 1.921 177.418 175.510 -0.021 0.000 1.044 128 N CA 1.540 54.603 53.050 0.021 0.000 0.847 128 N CB -1.038 37.479 38.487 0.049 0.000 1.030 128 N HN 0.318 nan 8.380 nan 0.000 0.422 129 L N 0.150 121.392 121.223 0.032 0.000 2.081 129 L HA -0.178 4.162 4.340 0.001 0.000 0.212 129 L C 2.098 178.966 176.870 -0.005 0.000 1.080 129 L CA 1.610 56.460 54.840 0.016 0.000 0.754 129 L CB -0.979 41.109 42.059 0.048 0.000 0.893 129 L HN 0.282 nan 8.230 nan 0.000 0.433 130 Y N 0.147 120.405 120.300 -0.070 0.000 2.181 130 Y HA -0.244 4.306 4.550 0.001 0.000 0.288 130 Y C 2.390 178.175 175.900 -0.191 0.000 1.146 130 Y CA 2.279 60.324 58.100 -0.091 0.000 1.164 130 Y CB -0.397 38.050 38.460 -0.022 0.000 0.982 130 Y HN 0.392 nan 8.280 nan 0.000 0.515 131 N N -0.411 118.123 118.700 -0.277 0.000 2.270 131 N HA -0.128 4.613 4.740 0.001 0.000 0.181 131 N C 1.931 177.285 175.510 -0.260 0.000 1.016 131 N CA 0.583 53.417 53.050 -0.359 0.000 0.870 131 N CB -0.199 38.028 38.487 -0.433 0.000 0.979 131 N HN 0.462 nan 8.380 nan 0.000 0.431 132 A N 0.679 123.385 122.820 -0.191 0.000 1.902 132 A HA -0.097 4.224 4.320 0.001 0.000 0.217 132 A C 2.309 179.806 177.584 -0.144 0.000 1.181 132 A CA 1.163 53.120 52.037 -0.134 0.000 0.623 132 A CB -0.651 18.296 19.000 -0.089 0.000 0.818 132 A HN 0.103 nan 8.150 nan 0.000 0.443 133 V N -0.460 119.337 119.914 -0.195 0.000 2.427 133 V HA -0.190 3.931 4.120 0.001 0.000 0.248 133 V C 2.527 178.482 176.094 -0.232 0.000 1.051 133 V CA 1.687 63.867 62.300 -0.200 0.000 1.048 133 V CB -0.675 31.014 31.823 -0.223 0.000 0.666 133 V HN 0.356 nan 8.190 nan 0.000 0.456 134 V N 0.254 119.969 119.914 -0.331 0.000 2.380 134 V HA -0.299 3.822 4.120 0.001 0.000 0.251 134 V C 2.523 178.531 176.094 -0.143 0.000 1.063 134 V CA 2.729 64.866 62.300 -0.270 0.000 1.055 134 V CB -0.930 30.714 31.823 -0.298 0.000 0.657 134 V HN 0.634 nan 8.190 nan 0.000 0.455 135 T N 0.047 114.528 114.554 -0.121 0.000 2.809 135 T HA -0.017 4.334 4.350 0.001 0.000 0.260 135 T C 2.020 176.709 174.700 -0.017 0.000 1.039 135 T CA 1.299 63.374 62.100 -0.042 0.000 1.141 135 T CB -0.370 68.475 68.868 -0.038 0.000 0.869 135 T HN 0.548 nan 8.240 nan 0.000 0.437 136 A N 1.117 123.908 122.820 -0.047 0.000 2.070 136 A HA 0.259 4.580 4.320 0.001 0.000 0.220 136 A C 2.383 179.935 177.584 -0.054 0.000 1.159 136 A CA 1.578 53.592 52.037 -0.039 0.000 0.656 136 A CB -0.659 18.314 19.000 -0.046 0.000 0.800 136 A HN 0.496 nan 8.150 nan 0.000 0.453 137 A N -0.899 121.880 122.820 -0.067 0.000 2.095 137 A HA 0.148 4.469 4.320 0.001 0.000 0.212 137 A C 0.876 178.439 177.584 -0.035 0.000 1.162 137 A CA 0.454 52.451 52.037 -0.065 0.000 0.753 137 A CB -0.125 18.822 19.000 -0.087 0.000 0.840 137 A HN 0.391 nan 8.150 nan 0.000 0.468 138 D N 0.087 120.481 120.400 -0.010 0.000 2.390 138 D HA 0.135 4.775 4.640 0.001 0.000 0.249 138 D C 0.821 177.138 176.300 0.029 0.000 1.144 138 D CA -0.038 53.979 54.000 0.029 0.000 0.880 138 D CB 0.849 41.702 40.800 0.089 0.000 1.182 138 D HN -0.090 nan 8.370 nan 0.000 0.451 139 K N 2.863 123.275 120.400 0.019 0.000 2.103 139 K HA -0.014 4.306 4.320 0.001 0.000 0.204 139 K C 1.576 178.171 176.600 -0.009 0.000 1.052 139 K CA 0.788 57.075 56.287 -0.000 0.000 0.945 139 K CB -0.487 32.011 32.500 -0.003 0.000 0.722 139 K HN 0.512 nan 8.250 nan 0.000 0.443 140 A N 1.042 123.877 122.820 0.025 0.000 2.234 140 A HA -0.094 4.227 4.320 0.001 0.000 0.216 140 A C 1.874 179.327 177.584 -0.219 0.000 1.167 140 A CA 1.484 53.506 52.037 -0.024 0.000 0.698 140 A CB -0.399 18.677 19.000 0.126 0.000 0.779 140 A HN 0.213 nan 8.150 nan 0.000 0.475 141 S N -0.406 115.232 115.700 -0.104 0.000 2.528 141 S HA 0.401 4.872 4.470 0.001 0.000 0.219 141 S C 0.992 175.493 174.600 -0.164 0.000 0.985 141 S CA 0.230 58.325 58.200 -0.174 0.000 0.914 141 S CB -0.108 63.120 63.200 0.047 0.000 0.776 141 S HN 0.737 nan 8.310 nan 0.000 0.526 142 A N 2.263 125.014 122.820 -0.116 0.000 2.388 142 A HA 0.494 4.815 4.320 0.001 0.000 0.257 142 A C 0.668 178.196 177.584 -0.094 0.000 1.095 142 A CA -0.454 51.535 52.037 -0.079 0.000 0.791 142 A CB -0.063 18.909 19.000 -0.046 0.000 1.029 142 A HN 0.341 nan 8.150 nan 0.000 0.489 143 N N 0.173 118.837 118.700 -0.060 0.000 2.829 143 N HA -0.134 4.607 4.740 0.001 0.000 0.250 143 N C 0.542 176.043 175.510 -0.015 0.000 1.090 143 N CA 1.203 54.254 53.050 0.002 0.000 0.781 143 N CB -0.592 37.899 38.487 0.007 0.000 1.124 143 N HN 0.822 nan 8.380 nan 0.000 0.559 144 R N 0.590 120.983 120.500 -0.179 0.000 2.334 144 R HA 0.309 4.649 4.340 0.001 0.000 0.212 144 R C 1.391 177.365 176.300 -0.542 0.000 0.897 144 R CA 0.768 56.722 56.100 -0.243 0.000 1.056 144 R CB 0.624 30.760 30.300 -0.273 0.000 1.046 144 R HN 0.357 nan 8.270 nan 0.000 0.513 145 G N 0.763 109.093 108.800 -0.783 0.000 2.685 145 G HA2 -0.243 3.718 3.960 0.001 0.000 0.387 145 G HA3 -0.243 3.718 3.960 0.001 0.000 0.387 145 G C -0.521 174.163 174.900 -0.360 0.000 1.324 145 G CA -0.691 43.846 45.100 -0.938 0.000 0.878 145 G HN -0.017 nan 8.290 nan 0.000 0.527 146 V N 1.095 120.867 119.914 -0.236 0.000 2.521 146 V HA 0.417 4.538 4.120 0.001 0.000 0.286 146 V C 0.719 176.744 176.094 -0.114 0.000 1.034 146 V CA -0.206 62.008 62.300 -0.144 0.000 1.045 146 V CB 0.842 32.588 31.823 -0.128 0.000 0.974 146 V HN 0.662 nan 8.190 nan 0.000 0.480 147 L N 5.657 126.825 121.223 -0.091 0.000 2.358 147 L HA 0.653 4.994 4.340 0.001 0.000 0.268 147 L C -0.018 176.800 176.870 -0.086 0.000 1.032 147 L CA -0.479 54.319 54.840 -0.069 0.000 0.805 147 L CB 1.796 43.833 42.059 -0.036 0.000 1.253 147 L HN 0.358 nan 8.230 nan 0.000 0.452 148 V N 1.601 121.460 119.914 -0.092 0.000 2.483 148 V HA 0.513 4.634 4.120 0.001 0.000 0.297 148 V C -0.689 175.327 176.094 -0.130 0.000 1.027 148 V CA -0.676 61.532 62.300 -0.154 0.000 0.855 148 V CB 2.199 33.895 31.823 -0.211 0.000 0.995 148 V HN 0.399 nan 8.190 nan 0.000 0.424 149 V N 6.504 126.337 119.914 -0.136 0.000 2.378 149 V HA 0.649 4.769 4.120 0.001 0.000 0.288 149 V C -0.195 175.835 176.094 -0.108 0.000 1.016 149 V CA -0.255 61.983 62.300 -0.104 0.000 0.840 149 V CB 1.471 33.236 31.823 -0.096 0.000 0.994 149 V HN 0.751 nan 8.190 nan 0.000 0.431 150 M N 3.344 122.908 119.600 -0.059 0.000 2.421 150 M HA 0.443 4.923 4.480 0.001 0.000 0.287 150 M C 0.047 176.391 176.300 0.074 0.000 1.183 150 M CA -0.720 54.580 55.300 0.001 0.000 0.916 150 M CB 1.550 34.155 32.600 0.008 0.000 1.701 150 M HN 0.673 nan 8.290 nan 0.000 0.470 151 N N 2.444 121.208 118.700 0.107 0.000 2.705 151 N HA -0.182 4.559 4.740 0.001 0.000 0.255 151 N C -0.868 174.731 175.510 0.148 0.000 1.008 151 N CA 1.405 54.542 53.050 0.145 0.000 0.742 151 N CB -0.935 37.648 38.487 0.160 0.000 0.906 151 N HN 0.765 nan 8.380 nan 0.000 0.541 152 D N -1.923 118.542 120.400 0.108 0.000 2.811 152 D HA -0.194 4.447 4.640 0.001 0.000 0.231 152 D C -0.537 175.839 176.300 0.126 0.000 1.157 152 D CA 1.782 55.845 54.000 0.104 0.000 0.716 152 D CB -1.690 39.229 40.800 0.198 0.000 1.077 152 D HN 0.535 nan 8.370 nan 0.000 0.428 153 T N -0.726 113.865 114.554 0.061 0.000 2.886 153 T HA 0.546 4.897 4.350 0.001 0.000 0.292 153 T C -0.008 174.642 174.700 -0.083 0.000 1.012 153 T CA -0.646 61.450 62.100 -0.007 0.000 0.982 153 T CB 2.701 71.595 68.868 0.042 0.000 1.018 153 T HN -0.149 nan 8.240 nan 0.000 0.451 154 V N 4.478 124.296 119.914 -0.159 0.000 2.333 154 V HA 0.461 4.581 4.120 0.001 0.000 0.274 154 V C -0.394 175.656 176.094 -0.074 0.000 1.028 154 V CA -0.594 61.647 62.300 -0.099 0.000 0.851 154 V CB 0.555 32.322 31.823 -0.094 0.000 1.000 154 V HN 0.659 nan 8.190 nan 0.000 0.456 155 L N 4.442 125.640 121.223 -0.041 0.000 2.334 155 L HA 0.536 4.876 4.340 0.001 0.000 0.276 155 L C 0.060 176.926 176.870 -0.006 0.000 1.014 155 L CA -0.785 54.045 54.840 -0.018 0.000 0.815 155 L CB 1.923 43.988 42.059 0.010 0.000 1.268 155 L HN 0.772 nan 8.230 nan 0.000 0.428 156 D N 1.092 121.497 120.400 0.008 0.000 2.382 156 D HA 0.152 4.793 4.640 0.001 0.000 0.245 156 D C 1.252 177.557 176.300 0.008 0.000 1.120 156 D CA -0.240 53.760 54.000 0.000 0.000 0.890 156 D CB 1.611 42.419 40.800 0.013 0.000 1.201 156 D HN 0.599 nan 8.370 nan 0.000 0.433 157 G N 2.005 110.805 108.800 0.000 0.000 2.448 157 G HA2 -0.309 3.652 3.960 0.001 0.000 0.219 157 G HA3 -0.309 3.652 3.960 0.001 0.000 0.219 157 G C 1.458 176.405 174.900 0.079 0.000 1.127 157 G CA 0.424 45.542 45.100 0.030 0.000 0.766 157 G HN 0.599 nan 8.290 nan 0.000 0.552 158 R N -0.132 120.413 120.500 0.074 0.000 2.075 158 R HA -0.011 4.330 4.340 0.001 0.000 0.226 158 R C 1.826 178.047 176.300 -0.132 0.000 1.114 158 R CA 1.509 57.562 56.100 -0.078 0.000 0.972 158 R CB -0.140 30.159 30.300 -0.001 0.000 0.869 158 R HN 0.260 nan 8.270 nan 0.000 0.437 159 D N -0.206 120.191 120.400 -0.005 0.000 2.327 159 D HA -0.020 4.621 4.640 0.001 0.000 0.205 159 D C 0.023 176.351 176.300 0.047 0.000 0.989 159 D CA 0.059 54.083 54.000 0.039 0.000 0.873 159 D CB 0.379 41.257 40.800 0.130 0.000 0.955 159 D HN -0.059 nan 8.370 nan 0.000 0.515 160 V N 0.438 120.388 119.914 0.060 0.000 2.617 160 V HA 0.277 4.398 4.120 0.001 0.000 0.304 160 V C 0.174 176.355 176.094 0.145 0.000 1.040 160 V CA 0.912 63.282 62.300 0.117 0.000 1.149 160 V CB 0.894 32.789 31.823 0.120 0.000 0.914 160 V HN 0.208 nan 8.190 nan 0.000 0.487 161 T N 5.709 120.364 114.554 0.168 0.000 2.843 161 T HA 0.349 4.700 4.350 0.001 0.000 0.302 161 T C -0.936 173.751 174.700 -0.021 0.000 1.232 161 T CA -0.806 61.362 62.100 0.114 0.000 1.009 161 T CB 1.535 70.431 68.868 0.046 0.000 1.254 161 T HN 0.806 nan 8.240 nan 0.000 0.504 162 K N 2.198 122.499 120.400 -0.166 0.000 2.268 162 K HA 0.356 4.676 4.320 0.001 0.000 0.276 162 K C 0.750 177.199 176.600 -0.251 0.000 1.080 162 K CA -0.240 55.739 56.287 -0.513 0.000 0.910 162 K CB 0.569 32.782 32.500 -0.478 0.000 1.163 162 K HN 0.624 nan 8.250 nan 0.000 0.465 163 T N 2.588 117.000 114.554 -0.236 0.000 2.942 163 T HA -0.036 4.314 4.350 0.001 0.000 0.265 163 T C 0.257 174.901 174.700 -0.093 0.000 1.062 163 T CA 0.759 62.787 62.100 -0.119 0.000 1.139 163 T CB -0.039 68.777 68.868 -0.086 0.000 0.883 163 T HN 0.586 nan 8.240 nan 0.000 0.468 164 N N -0.047 118.581 118.700 -0.119 0.000 2.264 164 N HA 0.079 4.819 4.740 0.001 0.000 0.288 164 N C 0.740 176.206 175.510 -0.073 0.000 1.094 164 N CA 0.069 53.077 53.050 -0.071 0.000 0.817 164 N CB 2.108 40.567 38.487 -0.047 0.000 1.604 164 N HN 0.076 nan 8.380 nan 0.000 0.473 165 T N -1.456 113.075 114.554 -0.039 0.000 3.051 165 T HA -0.066 4.284 4.350 0.001 0.000 0.269 165 T C 1.271 175.974 174.700 0.005 0.000 1.127 165 T CA 1.936 64.024 62.100 -0.020 0.000 1.107 165 T CB -0.285 68.576 68.868 -0.010 0.000 0.898 165 T HN 0.689 nan 8.240 nan 0.000 0.517 166 T N -3.594 110.963 114.554 0.006 0.000 3.123 166 T HA 0.177 4.527 4.350 0.001 0.000 0.259 166 T C 0.111 174.830 174.700 0.032 0.000 0.871 166 T CA -0.304 61.816 62.100 0.033 0.000 0.857 166 T CB -0.275 68.615 68.868 0.037 0.000 1.267 166 T HN 0.214 nan 8.240 nan 0.000 0.556 167 D N 2.823 123.232 120.400 0.015 0.000 2.488 167 D HA 0.070 4.710 4.640 0.001 0.000 0.238 167 D C 1.810 178.136 176.300 0.043 0.000 1.138 167 D CA 0.475 54.490 54.000 0.024 0.000 0.873 167 D CB 1.773 42.579 40.800 0.010 0.000 1.183 167 D HN 0.220 nan 8.370 nan 0.000 0.458 168 V N 2.069 122.019 119.914 0.061 0.000 2.970 168 V HA 0.027 4.148 4.120 0.001 0.000 0.260 168 V C 1.619 177.782 176.094 0.114 0.000 1.100 168 V CA 1.425 63.779 62.300 0.092 0.000 1.122 168 V CB -0.767 31.108 31.823 0.087 0.000 0.721 168 V HN 0.529 nan 8.190 nan 0.000 0.483 169 A N -0.008 122.864 122.820 0.087 0.000 2.307 169 A HA 0.115 4.436 4.320 0.001 0.000 0.218 169 A C 2.089 179.717 177.584 0.073 0.000 1.228 169 A CA 0.920 53.015 52.037 0.097 0.000 0.857 169 A CB -0.722 18.325 19.000 0.078 0.000 0.897 169 A HN 0.505 nan 8.150 nan 0.000 0.495 170 T N -0.546 114.020 114.554 0.019 0.000 2.721 170 T HA -0.152 4.199 4.350 0.001 0.000 0.268 170 T C 0.238 174.814 174.700 -0.206 0.000 1.038 170 T CA 1.117 63.146 62.100 -0.119 0.000 1.145 170 T CB -0.656 68.073 68.868 -0.232 0.000 0.858 170 T HN 0.291 nan 8.240 nan 0.000 0.459 171 F N 1.957 121.934 119.950 0.045 0.000 2.445 171 F HA 0.540 5.067 4.527 0.001 0.000 0.359 171 F C 0.537 176.358 175.800 0.035 0.000 1.101 171 F CA -0.292 57.730 58.000 0.037 0.000 1.177 171 F CB 0.846 39.866 39.000 0.033 0.000 1.110 171 F HN -0.052 nan 8.300 nan 0.000 0.522 172 K N 0.894 121.392 120.400 0.163 0.000 2.532 172 K HA 0.390 4.710 4.320 0.001 0.000 0.265 172 K C -1.000 175.656 176.600 0.094 0.000 0.948 172 K CA -0.828 55.525 56.287 0.109 0.000 0.842 172 K CB 2.149 34.688 32.500 0.064 0.000 1.392 172 K HN 0.268 nan 8.250 nan 0.000 0.436 173 S N 1.791 117.535 115.700 0.072 0.000 2.592 173 S HA 0.035 4.505 4.470 0.001 0.000 0.305 173 S C 1.210 175.833 174.600 0.038 0.000 1.118 173 S CA -0.564 57.675 58.200 0.064 0.000 1.075 173 S CB 0.270 63.510 63.200 0.068 0.000 1.107 173 S HN 0.526 nan 8.310 nan 0.000 0.503 174 V N 1.800 121.725 119.914 0.019 0.000 2.720 174 V HA -0.117 4.004 4.120 0.001 0.000 0.256 174 V C 1.322 177.371 176.094 -0.075 0.000 1.082 174 V CA 1.508 63.799 62.300 -0.015 0.000 1.101 174 V CB -0.364 31.452 31.823 -0.011 0.000 0.693 174 V HN 0.647 nan 8.190 nan 0.000 0.479 175 N N -0.673 117.950 118.700 -0.129 0.000 2.508 175 N HA 0.109 4.850 4.740 0.001 0.000 0.186 175 N C 1.389 176.545 175.510 -0.590 0.000 1.034 175 N CA 1.414 54.235 53.050 -0.381 0.000 0.885 175 N CB 0.047 38.271 38.487 -0.438 0.000 1.135 175 N HN 0.647 nan 8.380 nan 0.000 0.435 176 Y N 0.589 120.898 120.300 0.014 0.000 2.467 176 Y HA 0.417 4.968 4.550 0.001 0.000 0.250 176 Y C 1.335 177.246 175.900 0.018 0.000 1.155 176 Y CA 0.008 58.118 58.100 0.016 0.000 1.249 176 Y CB 0.490 38.958 38.460 0.013 0.000 1.146 176 Y HN 0.038 nan 8.280 nan 0.000 0.524 177 G N 1.434 110.291 108.800 0.095 0.000 2.795 177 G HA2 -0.166 3.795 3.960 0.001 0.000 0.664 177 G HA3 -0.166 3.795 3.960 0.001 0.000 0.664 177 G C -2.931 171.996 174.900 0.047 0.000 1.381 177 G CA -1.032 44.110 45.100 0.070 0.000 0.853 177 G HN 0.009 nan 8.290 nan 0.000 0.545 178 P HA 0.426 nan 4.420 nan 0.000 0.279 178 P C 1.168 178.410 177.300 -0.096 0.000 1.252 178 P CA -0.658 62.377 63.100 -0.109 0.000 0.811 178 P CB 0.921 32.432 31.700 -0.316 0.000 1.035 179 L N -0.349 120.841 121.223 -0.055 0.000 2.209 179 L HA 0.278 4.619 4.340 0.001 0.000 0.207 179 L C 1.405 178.300 176.870 0.040 0.000 1.094 179 L CA 1.010 55.888 54.840 0.063 0.000 0.790 179 L CB -0.543 41.623 42.059 0.177 0.000 0.932 179 L HN 0.595 nan 8.230 nan 0.000 0.447 180 G N -1.962 106.712 108.800 -0.210 0.000 2.523 180 G HA2 0.453 4.414 3.960 0.001 0.000 0.291 180 G HA3 0.453 4.414 3.960 0.001 0.000 0.291 180 G C -2.209 172.388 174.900 -0.504 0.000 1.450 180 G CA -0.522 44.365 45.100 -0.355 0.000 0.790 180 G HN -0.212 nan 8.290 nan 0.000 0.496 181 Y N -0.481 119.743 120.300 -0.127 0.000 2.429 181 Y HA 0.657 5.207 4.550 0.001 0.000 0.342 181 Y C 0.582 176.433 175.900 -0.082 0.000 1.004 181 Y CA -0.794 57.264 58.100 -0.071 0.000 1.075 181 Y CB 2.086 40.534 38.460 -0.019 0.000 1.214 181 Y HN 0.396 nan 8.280 nan 0.000 0.455 182 I N 2.982 123.620 120.570 0.113 0.000 2.353 182 I HA 0.350 4.520 4.170 0.001 0.000 0.293 182 I C -0.800 175.423 176.117 0.177 0.000 0.992 182 I CA -0.463 60.875 61.300 0.063 0.000 1.268 182 I CB 1.083 39.069 38.000 -0.024 0.000 1.387 182 I HN 0.630 nan 8.210 nan 0.000 0.478 183 H N 5.950 125.055 119.070 0.059 0.000 2.877 183 H HA 0.257 4.813 4.556 0.001 0.000 0.347 183 H C -0.025 175.356 175.328 0.089 0.000 1.042 183 H CA -0.545 55.554 56.048 0.085 0.000 1.276 183 H CB 0.890 30.687 29.762 0.058 0.000 1.681 183 H HN 0.611 nan 8.280 nan 0.000 0.521 184 N N 3.723 122.210 118.700 -0.354 0.000 2.725 184 N HA -0.190 4.550 4.740 0.001 0.000 0.251 184 N C 0.974 176.485 175.510 0.001 0.000 1.031 184 N CA 2.130 55.061 53.050 -0.198 0.000 0.720 184 N CB -1.272 37.062 38.487 -0.254 0.000 0.930 184 N HN 1.375 nan 8.380 nan 0.000 0.543 185 G N -1.346 107.495 108.800 0.068 0.000 2.184 185 G HA2 -0.352 3.608 3.960 0.001 0.000 0.264 185 G HA3 -0.352 3.608 3.960 0.001 0.000 0.264 185 G C 0.003 174.916 174.900 0.021 0.000 0.975 185 G CA 0.988 46.131 45.100 0.072 0.000 0.642 185 G HN 0.688 nan 8.290 nan 0.000 0.536 186 K N -0.179 120.239 120.400 0.031 0.000 2.207 186 K HA 0.751 5.072 4.320 0.001 0.000 0.255 186 K C -0.145 176.455 176.600 0.001 0.000 0.941 186 K CA -0.835 55.467 56.287 0.024 0.000 0.825 186 K CB 1.963 34.495 32.500 0.054 0.000 1.119 186 K HN 0.195 nan 8.250 nan 0.000 0.430 187 I N 1.192 121.728 120.570 -0.057 0.000 2.474 187 I HA 0.164 4.335 4.170 0.001 0.000 0.294 187 I C -0.742 175.289 176.117 -0.143 0.000 1.005 187 I CA -0.724 60.468 61.300 -0.180 0.000 1.113 187 I CB 1.783 39.528 38.000 -0.425 0.000 1.289 187 I HN 0.540 nan 8.210 nan 0.000 0.436 188 D N 5.715 126.043 120.400 -0.120 0.000 2.477 188 D HA 0.218 4.858 4.640 0.001 0.000 0.239 188 D C -1.063 175.221 176.300 -0.028 0.000 1.102 188 D CA -0.362 53.629 54.000 -0.016 0.000 0.901 188 D CB 0.330 41.158 40.800 0.046 0.000 1.026 188 D HN 0.141 nan 8.370 nan 0.000 0.515 189 Y N 1.871 122.187 120.300 0.027 0.000 2.436 189 Y HA 0.175 4.726 4.550 0.001 0.000 0.336 189 Y C 1.526 177.436 175.900 0.017 0.000 1.049 189 Y CA 0.370 58.474 58.100 0.006 0.000 1.294 189 Y CB 1.209 39.666 38.460 -0.004 0.000 1.179 189 Y HN 0.380 nan 8.280 nan 0.000 0.520 190 Q N 3.058 122.966 119.800 0.180 0.000 2.149 190 Q HA 0.287 4.628 4.340 0.001 0.000 0.221 190 Q C -0.191 175.866 176.000 0.095 0.000 0.807 190 Q CA -0.042 55.832 55.803 0.118 0.000 1.000 190 Q CB 0.991 29.790 28.738 0.100 0.000 1.157 190 Q HN 0.523 nan 8.270 nan 0.000 0.487 191 R N -0.540 120.023 120.500 0.105 0.000 2.716 191 R HA 0.533 4.873 4.340 0.001 0.000 0.271 191 R C -1.104 175.222 176.300 0.044 0.000 1.028 191 R CA -0.425 55.715 56.100 0.066 0.000 0.883 191 R CB 1.552 31.891 30.300 0.064 0.000 1.250 191 R HN -0.064 nan 8.270 nan 0.000 0.465 192 T N 1.624 116.189 114.554 0.017 0.000 3.097 192 T HA 0.434 4.785 4.350 0.001 0.000 0.332 192 T C -2.727 171.980 174.700 0.013 0.000 1.269 192 T CA -1.181 60.920 62.100 0.001 0.000 1.076 192 T CB 1.406 70.260 68.868 -0.023 0.000 1.209 192 T HN 0.385 nan 8.240 nan 0.000 0.474 193 P HA 0.259 nan 4.420 nan 0.000 0.264 193 P C 0.474 177.778 177.300 0.006 0.000 1.193 193 P CA -0.192 62.918 63.100 0.016 0.000 0.763 193 P CB 0.900 32.642 31.700 0.069 0.000 0.810 194 A N 4.370 127.146 122.820 -0.072 0.000 2.072 194 A HA -0.011 4.310 4.320 0.001 0.000 0.216 194 A C 1.290 178.804 177.584 -0.117 0.000 1.156 194 A CA 0.336 52.318 52.037 -0.093 0.000 0.701 194 A CB -0.231 18.703 19.000 -0.111 0.000 0.816 194 A HN 0.433 nan 8.150 nan 0.000 0.458 195 R N 0.969 121.407 120.500 -0.104 0.000 2.811 195 R HA 0.097 4.438 4.340 0.001 0.000 0.265 195 R C -0.396 175.834 176.300 -0.117 0.000 1.026 195 R CA 0.242 56.278 56.100 -0.106 0.000 1.142 195 R CB 0.190 30.465 30.300 -0.041 0.000 1.027 195 R HN 0.319 nan 8.270 nan 0.000 0.465 196 K N 2.744 123.038 120.400 -0.177 0.000 2.312 196 K HA 0.087 4.408 4.320 0.001 0.000 0.287 196 K C -0.161 176.467 176.600 0.048 0.000 1.062 196 K CA -0.111 56.076 56.287 -0.167 0.000 0.934 196 K CB 0.522 32.889 32.500 -0.222 0.000 1.027 196 K HN 0.607 nan 8.250 nan 0.000 0.478 197 H N -0.128 118.977 119.070 0.059 0.000 2.812 197 H HA 0.373 4.930 4.556 0.001 0.000 0.355 197 H C 0.873 176.199 175.328 -0.003 0.000 1.207 197 H CA -0.247 55.827 56.048 0.044 0.000 1.217 197 H CB 0.564 30.333 29.762 0.010 0.000 1.874 197 H HN 0.675 nan 8.280 nan 0.000 0.581 198 T N -1.457 113.218 114.554 0.201 0.000 13.618 198 T HA -0.400 3.950 4.350 0.001 0.000 0.415 198 T C 1.831 176.538 174.700 0.012 0.000 1.445 198 T CA 3.087 65.236 62.100 0.081 0.000 2.324 198 T CB -2.206 66.733 68.868 0.119 0.000 2.756 198 T HN 1.355 nan 8.240 nan 0.000 0.458 199 S N 1.582 117.294 115.700 0.020 0.000 2.507 199 S HA 0.018 4.488 4.470 0.001 0.000 0.235 199 S C 1.133 175.702 174.600 -0.052 0.000 0.988 199 S CA 1.302 59.487 58.200 -0.025 0.000 0.944 199 S CB -0.300 62.892 63.200 -0.013 0.000 0.762 199 S HN 0.693 nan 8.310 nan 0.000 0.526 200 D N 2.022 122.386 120.400 -0.059 0.000 2.358 200 D HA 0.170 4.810 4.640 0.001 0.000 0.224 200 D C 0.721 177.004 176.300 -0.029 0.000 1.123 200 D CA 0.367 54.323 54.000 -0.073 0.000 0.833 200 D CB 0.635 41.357 40.800 -0.130 0.000 0.946 200 D HN 0.680 nan 8.370 nan 0.000 0.505 201 T N -2.489 112.012 114.554 -0.089 0.000 2.942 201 T HA 0.467 4.817 4.350 0.001 0.000 0.289 201 T C -2.119 172.313 174.700 -0.446 0.000 1.044 201 T CA -1.539 60.396 62.100 -0.275 0.000 1.023 201 T CB 3.048 71.664 68.868 -0.419 0.000 1.123 201 T HN -0.274 nan 8.240 nan 0.000 0.512 202 P HA 0.231 nan 4.420 nan 0.000 0.252 202 P C -0.147 176.851 177.300 -0.503 0.000 1.218 202 P CA -0.248 62.510 63.100 -0.570 0.000 0.807 202 P CB -0.010 31.358 31.700 -0.554 0.000 1.072 203 F N 2.150 121.944 119.950 -0.259 0.000 2.571 203 F HA 0.185 4.712 4.527 0.001 0.000 0.384 203 F C 0.877 176.565 175.800 -0.187 0.000 1.058 203 F CA -0.200 57.657 58.000 -0.238 0.000 1.200 203 F CB -0.390 38.412 39.000 -0.329 0.000 1.077 203 F HN -0.106 nan 8.300 nan 0.000 0.558 204 D N 2.807 123.233 120.400 0.043 0.000 2.378 204 D HA 0.260 4.901 4.640 0.001 0.000 0.265 204 D C 0.271 176.581 176.300 0.017 0.000 1.229 204 D CA -0.423 53.576 54.000 -0.002 0.000 0.914 204 D CB 0.808 41.598 40.800 -0.018 0.000 1.140 204 D HN 0.287 nan 8.370 nan 0.000 0.516 205 V N 1.628 121.550 119.914 0.013 0.000 3.620 205 V HA 0.076 4.196 4.120 0.001 0.000 0.286 205 V C 1.718 177.840 176.094 0.047 0.000 1.288 205 V CA 0.859 63.190 62.300 0.052 0.000 1.178 205 V CB -0.644 31.248 31.823 0.114 0.000 0.986 205 V HN 0.462 nan 8.190 nan 0.000 0.431 206 S N 0.576 116.289 115.700 0.022 0.000 2.382 206 S HA -0.137 4.334 4.470 0.001 0.000 0.228 206 S C 1.755 176.368 174.600 0.021 0.000 1.027 206 S CA 1.147 59.357 58.200 0.017 0.000 0.991 206 S CB -0.387 62.816 63.200 0.004 0.000 0.823 206 S HN 0.569 nan 8.310 nan 0.000 0.469 207 K N 0.718 121.131 120.400 0.020 0.000 2.358 207 K HA 0.412 4.733 4.320 0.001 0.000 0.197 207 K C -0.043 176.572 176.600 0.024 0.000 1.025 207 K CA -0.100 56.198 56.287 0.019 0.000 1.104 207 K CB -0.027 32.480 32.500 0.013 0.000 0.855 207 K HN 0.444 nan 8.250 nan 0.000 0.531 208 L N 1.554 122.799 121.223 0.036 0.000 2.319 208 L HA 0.137 4.478 4.340 0.001 0.000 0.280 208 L C 0.734 177.629 176.870 0.041 0.000 1.099 208 L CA -0.009 54.856 54.840 0.042 0.000 0.828 208 L CB 0.550 42.648 42.059 0.064 0.000 1.150 208 L HN 0.080 nan 8.230 nan 0.000 0.442 209 N N 1.581 120.296 118.700 0.025 0.000 2.254 209 N HA 0.027 4.768 4.740 0.001 0.000 0.190 209 N C -0.747 174.766 175.510 0.006 0.000 1.107 209 N CA -0.080 52.980 53.050 0.015 0.000 0.869 209 N CB 0.601 39.091 38.487 0.005 0.000 0.983 209 N HN 0.684 nan 8.380 nan 0.000 0.487 210 E N -0.144 120.061 120.200 0.009 0.000 2.363 210 E HA 0.287 4.637 4.350 0.001 0.000 0.281 210 E C -1.618 174.987 176.600 0.008 0.000 0.953 210 E CA -0.860 55.535 56.400 -0.008 0.000 0.778 210 E CB 1.023 30.706 29.700 -0.028 0.000 1.220 210 E HN -0.250 nan 8.360 nan 0.000 0.431 211 L N 2.555 123.781 121.223 0.004 0.000 2.357 211 L HA 0.511 4.852 4.340 0.001 0.000 0.273 211 L C -2.044 174.816 176.870 -0.016 0.000 1.080 211 L CA -2.536 52.322 54.840 0.029 0.000 0.803 211 L CB 0.012 42.111 42.059 0.067 0.000 1.174 211 L HN 0.605 nan 8.230 nan 0.000 0.443 212 P HA 0.051 nan 4.420 nan 0.000 0.269 212 P C -0.804 176.447 177.300 -0.082 0.000 1.209 212 P CA -0.499 62.575 63.100 -0.043 0.000 0.776 212 P CB 0.480 32.175 31.700 -0.010 0.000 0.876 213 K N 1.478 121.759 120.400 -0.198 0.000 2.412 213 K HA 0.298 4.619 4.320 0.001 0.000 0.284 213 K C -0.386 176.121 176.600 -0.155 0.000 1.046 213 K CA 0.257 56.311 56.287 -0.389 0.000 0.999 213 K CB -0.036 31.867 32.500 -0.995 0.000 0.941 213 K HN 0.175 nan 8.250 nan 0.000 0.474 214 V N 2.732 122.699 119.914 0.090 0.000 2.524 214 V HA 0.548 4.668 4.120 0.001 0.000 0.297 214 V C 0.288 176.591 176.094 0.348 0.000 1.035 214 V CA -0.921 61.533 62.300 0.256 0.000 0.867 214 V CB 1.921 33.844 31.823 0.166 0.000 1.004 214 V HN 0.855 nan 8.190 nan 0.000 0.426 215 G N 4.090 113.104 108.800 0.356 0.000 2.552 215 G HA2 0.863 4.824 3.960 0.001 0.000 0.324 215 G HA3 0.863 4.824 3.960 0.001 0.000 0.324 215 G C -1.084 173.848 174.900 0.053 0.000 1.217 215 G CA -0.707 44.466 45.100 0.121 0.000 0.989 215 G HN 0.573 nan 8.290 nan 0.000 0.490 216 I N 0.218 120.803 120.570 0.026 0.000 2.498 216 I HA 0.395 4.566 4.170 0.001 0.000 0.290 216 I C -0.316 175.823 176.117 0.037 0.000 1.032 216 I CA -1.115 60.211 61.300 0.043 0.000 1.073 216 I CB 2.287 40.339 38.000 0.086 0.000 1.251 216 I HN 0.371 nan 8.210 nan 0.000 0.426 217 V N 2.855 122.793 119.914 0.039 0.000 2.555 217 V HA 0.510 4.630 4.120 0.001 0.000 0.302 217 V C -1.202 174.979 176.094 0.144 0.000 1.038 217 V CA -0.765 61.575 62.300 0.067 0.000 0.887 217 V CB 1.642 33.468 31.823 0.006 0.000 0.991 217 V HN 0.587 nan 8.190 nan 0.000 0.434 218 Y N 3.597 123.938 120.300 0.068 0.000 2.323 218 Y HA 0.574 5.125 4.550 0.001 0.000 0.331 218 Y C 0.226 176.238 175.900 0.187 0.000 1.092 218 Y CA -0.284 57.896 58.100 0.132 0.000 1.150 218 Y CB 1.670 40.221 38.460 0.152 0.000 1.200 218 Y HN 0.892 nan 8.280 nan 0.000 0.472 219 N N 4.403 123.009 118.700 -0.156 0.000 2.361 219 N HA 0.545 5.285 4.740 0.001 0.000 0.302 219 N C -1.697 173.762 175.510 -0.085 0.000 1.074 219 N CA -0.394 52.553 53.050 -0.172 0.000 0.850 219 N CB 1.635 40.031 38.487 -0.153 0.000 1.228 219 N HN 0.531 nan 8.380 nan 0.000 0.491 220 Y N -1.564 118.685 120.300 -0.086 0.000 2.925 220 Y HA 0.662 5.213 4.550 0.001 0.000 0.349 220 Y C -1.294 174.560 175.900 -0.077 0.000 1.342 220 Y CA -1.858 56.208 58.100 -0.055 0.000 1.093 220 Y CB 0.155 38.623 38.460 0.014 0.000 1.571 220 Y HN 0.452 nan 8.280 nan 0.000 0.438 221 A N 1.262 124.123 122.820 0.067 0.000 2.477 221 A HA 0.333 4.654 4.320 0.001 0.000 0.246 221 A C 0.527 177.947 177.584 -0.272 0.000 1.078 221 A CA 0.584 52.597 52.037 -0.040 0.000 0.770 221 A CB -0.971 18.070 19.000 0.069 0.000 1.011 221 A HN 1.123 nan 8.150 nan 0.000 0.494 222 N N -0.850 117.492 118.700 -0.596 0.000 2.725 222 N HA -0.169 4.572 4.740 0.001 0.000 0.249 222 N C 0.154 175.113 175.510 -0.917 0.000 1.103 222 N CA 0.541 53.156 53.050 -0.725 0.000 0.707 222 N CB -1.084 37.294 38.487 -0.182 0.000 1.043 222 N HN 1.237 nan 8.380 nan 0.000 0.553 223 A N 0.125 121.982 122.820 -1.605 0.000 2.520 223 A HA 0.375 4.696 4.320 0.001 0.000 0.245 223 A C 0.752 177.978 177.584 -0.597 0.000 1.072 223 A CA 0.605 51.831 52.037 -1.351 0.000 0.761 223 A CB 0.563 18.771 19.000 -1.320 0.000 1.004 223 A HN 0.453 nan 8.150 nan 0.000 0.499 224 S N 0.484 116.061 115.700 -0.205 0.000 2.592 224 S HA 0.289 4.760 4.470 0.001 0.000 0.271 224 S C 0.692 175.289 174.600 -0.005 0.000 1.326 224 S CA 0.027 58.200 58.200 -0.045 0.000 1.024 224 S CB 0.546 63.763 63.200 0.028 0.000 0.921 224 S HN 0.750 nan 8.310 nan 0.000 0.527 225 D N 3.681 124.100 120.400 0.032 0.000 2.363 225 D HA 0.055 4.696 4.640 0.001 0.000 0.214 225 D C 1.479 177.794 176.300 0.026 0.000 1.093 225 D CA 0.074 54.098 54.000 0.040 0.000 0.837 225 D CB -0.303 40.534 40.800 0.062 0.000 0.948 225 D HN 0.508 nan 8.370 nan 0.000 0.507 226 L N 0.070 121.307 121.223 0.023 0.000 1.994 226 L HA -0.029 4.312 4.340 0.001 0.000 0.208 226 L C -0.285 176.586 176.870 0.001 0.000 1.071 226 L CA 1.335 56.183 54.840 0.014 0.000 0.745 226 L CB -1.814 40.254 42.059 0.016 0.000 0.892 226 L HN 0.038 nan 8.230 nan 0.000 0.431 227 P HA -0.256 nan 4.420 nan 0.000 0.215 227 P C 1.549 178.822 177.300 -0.046 0.000 1.163 227 P CA 2.155 65.246 63.100 -0.015 0.000 0.894 227 P CB -0.047 31.664 31.700 0.017 0.000 0.791 228 A N -0.567 122.235 122.820 -0.030 0.000 1.908 228 A HA -0.245 4.076 4.320 0.001 0.000 0.218 228 A C 2.108 179.668 177.584 -0.040 0.000 1.181 228 A CA 1.921 53.931 52.037 -0.044 0.000 0.627 228 A CB -1.054 17.932 19.000 -0.024 0.000 0.818 228 A HN 0.161 nan 8.150 nan 0.000 0.445 229 K N -0.462 119.928 120.400 -0.017 0.000 2.057 229 K HA 0.007 4.327 4.320 0.001 0.000 0.206 229 K C 2.343 178.932 176.600 -0.019 0.000 1.050 229 K CA 0.949 57.233 56.287 -0.006 0.000 0.935 229 K CB -0.320 32.185 32.500 0.009 0.000 0.715 229 K HN 0.431 nan 8.250 nan 0.000 0.439 230 A N 1.581 124.379 122.820 -0.036 0.000 1.908 230 A HA -0.175 4.145 4.320 0.001 0.000 0.218 230 A C 2.109 179.643 177.584 -0.083 0.000 1.181 230 A CA 1.416 53.426 52.037 -0.045 0.000 0.627 230 A CB -0.690 18.278 19.000 -0.052 0.000 0.818 230 A HN 0.170 nan 8.150 nan 0.000 0.445 231 L N -0.802 120.317 121.223 -0.174 0.000 2.093 231 L HA -0.124 4.217 4.340 0.001 0.000 0.208 231 L C 2.514 179.326 176.870 -0.096 0.000 1.085 231 L CA 0.877 55.502 54.840 -0.358 0.000 0.755 231 L CB -0.477 41.259 42.059 -0.537 0.000 0.904 231 L HN 0.254 nan 8.230 nan 0.000 0.435 232 V N -0.258 119.637 119.914 -0.031 0.000 2.358 232 V HA -0.256 3.864 4.120 0.001 0.000 0.246 232 V C 2.034 178.166 176.094 0.063 0.000 1.047 232 V CA 1.758 64.083 62.300 0.041 0.000 1.035 232 V CB -0.479 31.363 31.823 0.032 0.000 0.658 232 V HN 0.418 nan 8.190 nan 0.000 0.452 233 D N 0.798 121.223 120.400 0.042 0.000 2.178 233 D HA -0.099 4.542 4.640 0.001 0.000 0.201 233 D C 1.949 178.292 176.300 0.070 0.000 0.980 233 D CA 1.555 55.584 54.000 0.047 0.000 0.842 233 D CB -0.210 40.609 40.800 0.031 0.000 0.948 233 D HN 0.478 nan 8.370 nan 0.000 0.472 234 A N -0.050 122.831 122.820 0.102 0.000 2.238 234 A HA 0.399 4.720 4.320 0.001 0.000 0.208 234 A C 1.538 179.241 177.584 0.199 0.000 1.177 234 A CA 0.770 52.901 52.037 0.157 0.000 0.804 234 A CB -0.406 18.730 19.000 0.226 0.000 0.823 234 A HN 0.206 nan 8.150 nan 0.000 0.482 235 G N -1.121 107.785 108.800 0.176 0.000 2.314 235 G HA2 -0.282 3.679 3.960 0.001 0.000 0.292 235 G HA3 -0.282 3.679 3.960 0.001 0.000 0.292 235 G C -0.202 174.798 174.900 0.166 0.000 1.059 235 G CA 0.074 45.260 45.100 0.143 0.000 0.982 235 G HN 0.357 nan 8.290 nan 0.000 0.505 236 Y N 0.400 120.711 120.300 0.018 0.000 2.497 236 Y HA 0.152 4.702 4.550 0.001 0.000 0.334 236 Y C 1.813 177.728 175.900 0.025 0.000 1.199 236 Y CA -0.180 57.931 58.100 0.019 0.000 1.425 236 Y CB 0.607 39.077 38.460 0.017 0.000 1.291 236 Y HN 0.307 nan 8.280 nan 0.000 0.562 237 D N 1.534 121.962 120.400 0.046 0.000 2.178 237 D HA 0.012 4.653 4.640 0.001 0.000 0.202 237 D C 0.729 177.088 176.300 0.098 0.000 0.974 237 D CA 1.218 55.249 54.000 0.051 0.000 0.841 237 D CB 0.392 41.195 40.800 0.005 0.000 0.953 237 D HN 0.672 nan 8.370 nan 0.000 0.478 238 G N -0.114 108.774 108.800 0.145 0.000 2.704 238 G HA2 0.598 4.559 3.960 0.001 0.000 0.293 238 G HA3 0.598 4.559 3.960 0.001 0.000 0.293 238 G C -1.522 173.477 174.900 0.165 0.000 1.421 238 G CA -0.582 44.600 45.100 0.137 0.000 0.870 238 G HN -0.003 nan 8.290 nan 0.000 0.492 239 I N 0.362 120.981 120.570 0.081 0.000 2.569 239 I HA 0.421 4.591 4.170 0.001 0.000 0.290 239 I C -0.635 175.470 176.117 -0.021 0.000 1.088 239 I CA -1.007 60.311 61.300 0.031 0.000 1.047 239 I CB 2.625 40.611 38.000 -0.022 0.000 1.237 239 I HN 0.230 nan 8.210 nan 0.000 0.421 240 V N 3.945 123.856 119.914 -0.005 0.000 2.513 240 V HA 0.417 4.538 4.120 0.001 0.000 0.299 240 V C 0.018 176.077 176.094 -0.058 0.000 1.035 240 V CA -0.602 61.680 62.300 -0.029 0.000 0.889 240 V CB 1.897 33.751 31.823 0.051 0.000 0.988 240 V HN 0.749 nan 8.190 nan 0.000 0.440 241 S N 3.434 119.061 115.700 -0.121 0.000 2.429 241 S HA 0.621 5.091 4.470 0.001 0.000 0.302 241 S C 0.227 174.776 174.600 -0.086 0.000 1.115 241 S CA -0.300 57.823 58.200 -0.128 0.000 1.095 241 S CB 0.884 63.945 63.200 -0.233 0.000 0.987 241 S HN 1.090 nan 8.310 nan 0.000 0.474 242 A N 4.996 127.788 122.820 -0.047 0.000 2.922 242 A HA 0.585 4.906 4.320 0.001 0.000 0.298 242 A C 0.887 178.359 177.584 -0.187 0.000 1.588 242 A CA -0.291 51.711 52.037 -0.059 0.000 1.288 242 A CB -0.836 18.204 19.000 0.068 0.000 1.130 242 A HN 0.962 nan 8.150 nan 0.000 0.557 243 G N 0.377 109.089 108.800 -0.147 0.000 2.599 243 G HA2 0.475 4.436 3.960 0.001 0.000 0.264 243 G HA3 0.475 4.436 3.960 0.001 0.000 0.264 243 G C 0.241 175.055 174.900 -0.144 0.000 1.200 243 G CA 0.109 45.121 45.100 -0.147 0.000 0.896 243 G HN 1.268 nan 8.290 nan 0.000 0.536 244 V N -0.428 119.424 119.914 -0.103 0.000 2.644 244 V HA 0.781 4.901 4.120 0.001 0.000 0.295 244 V C 1.303 177.376 176.094 -0.036 0.000 1.053 244 V CA 0.164 62.421 62.300 -0.071 0.000 0.987 244 V CB 0.207 32.007 31.823 -0.038 0.000 1.006 244 V HN 2.136 nan 8.190 nan 0.000 0.472 245 G N 3.205 111.991 108.800 -0.024 0.000 2.594 245 G HA2 -0.391 3.570 3.960 0.001 0.000 0.297 245 G HA3 -0.391 3.570 3.960 0.001 0.000 0.297 245 G C 0.446 175.339 174.900 -0.011 0.000 1.273 245 G CA 0.698 45.792 45.100 -0.009 0.000 0.974 245 G HN 1.468 nan 8.290 nan 0.000 0.552 246 N N 2.654 121.354 118.700 -0.000 0.000 3.117 246 N HA 0.380 5.120 4.740 0.001 0.000 0.323 246 N C 1.504 177.013 175.510 -0.001 0.000 1.245 246 N CA 1.690 54.742 53.050 0.004 0.000 1.191 246 N CB -1.121 37.374 38.487 0.014 0.000 1.451 246 N HN 2.057 nan 8.380 nan 0.000 0.555 247 G N 0.488 109.276 108.800 -0.021 0.000 2.143 247 G HA2 -0.279 3.681 3.960 0.001 0.000 0.249 247 G HA3 -0.279 3.681 3.960 0.001 0.000 0.249 247 G C -0.082 174.789 174.900 -0.048 0.000 0.981 247 G CA -0.251 44.824 45.100 -0.042 0.000 0.665 247 G HN 0.532 nan 8.290 nan 0.000 0.528 248 N N -0.235 118.453 118.700 -0.021 0.000 2.513 248 N HA 0.599 5.339 4.740 0.001 0.000 0.274 248 N C 0.006 175.510 175.510 -0.010 0.000 1.189 248 N CA 0.069 53.125 53.050 0.010 0.000 0.975 248 N CB 1.165 39.672 38.487 0.034 0.000 1.157 248 N HN 0.158 nan 8.380 nan 0.000 0.465 249 L N 1.374 122.623 121.223 0.044 0.000 2.342 249 L HA 0.330 4.671 4.340 0.001 0.000 0.271 249 L C -0.102 176.821 176.870 0.089 0.000 1.008 249 L CA -0.902 53.959 54.840 0.035 0.000 0.818 249 L CB 0.305 42.359 42.059 -0.010 0.000 1.296 249 L HN 0.397 nan 8.230 nan 0.000 0.427 250 Y N 2.590 122.854 120.300 -0.061 0.000 2.511 250 Y HA 0.002 4.553 4.550 0.001 0.000 0.332 250 Y C 1.743 177.637 175.900 -0.010 0.000 1.177 250 Y CA -0.205 57.848 58.100 -0.079 0.000 1.422 250 Y CB 0.815 39.165 38.460 -0.183 0.000 1.271 250 Y HN 0.772 nan 8.280 nan 0.000 0.550 251 K N 1.345 121.334 120.400 -0.685 0.000 2.107 251 K HA -0.295 4.026 4.320 0.001 0.000 0.211 251 K C 1.737 178.211 176.600 -0.209 0.000 1.049 251 K CA 2.350 58.374 56.287 -0.439 0.000 0.927 251 K CB -0.718 31.466 32.500 -0.527 0.000 0.714 251 K HN 0.674 nan 8.250 nan 0.000 0.452 252 S N 0.594 116.193 115.700 -0.168 0.000 2.436 252 S HA -0.024 4.447 4.470 0.001 0.000 0.228 252 S C 2.095 176.761 174.600 0.111 0.000 1.014 252 S CA 0.742 58.974 58.200 0.053 0.000 0.950 252 S CB -0.200 63.095 63.200 0.159 0.000 0.784 252 S HN 0.184 nan 8.310 nan 0.000 0.504 253 V N 0.815 120.817 119.914 0.147 0.000 2.591 253 V HA 0.023 4.143 4.120 0.001 0.000 0.249 253 V C 2.080 178.226 176.094 0.087 0.000 1.053 253 V CA 1.454 63.807 62.300 0.089 0.000 1.068 253 V CB -1.011 30.847 31.823 0.057 0.000 0.689 253 V HN 0.519 nan 8.190 nan 0.000 0.462 254 F N 1.752 121.670 119.950 -0.054 0.000 2.171 254 F HA -0.134 4.394 4.527 0.001 0.000 0.300 254 F C 1.989 177.781 175.800 -0.013 0.000 1.090 254 F CA 1.602 59.570 58.000 -0.054 0.000 1.293 254 F CB -0.400 38.537 39.000 -0.105 0.000 1.013 254 F HN 0.220 nan 8.300 nan 0.000 0.486 255 D N -0.459 120.115 120.400 0.291 0.000 2.087 255 D HA -0.169 4.472 4.640 0.001 0.000 0.192 255 D C 2.340 178.739 176.300 0.164 0.000 0.993 255 D CA 2.264 56.382 54.000 0.196 0.000 0.828 255 D CB -0.798 40.056 40.800 0.090 0.000 0.968 255 D HN 0.213 nan 8.370 nan 0.000 0.448 256 T N 0.894 115.515 114.554 0.113 0.000 2.720 256 T HA -0.083 4.268 4.350 0.001 0.000 0.268 256 T C 2.086 176.837 174.700 0.085 0.000 1.037 256 T CA 0.602 62.750 62.100 0.081 0.000 1.144 256 T CB -0.240 68.658 68.868 0.049 0.000 0.864 256 T HN 0.123 nan 8.240 nan 0.000 0.444 257 L N 0.524 121.787 121.223 0.068 0.000 2.141 257 L HA 0.001 4.342 4.340 0.001 0.000 0.209 257 L C 3.025 180.057 176.870 0.269 0.000 1.094 257 L CA 1.093 55.962 54.840 0.048 0.000 0.763 257 L CB -0.716 41.217 42.059 -0.210 0.000 0.908 257 L HN 0.261 nan 8.230 nan 0.000 0.437 258 A N -0.409 122.609 122.820 0.329 0.000 1.968 258 A HA -0.140 4.180 4.320 0.001 0.000 0.217 258 A C 2.337 180.046 177.584 0.208 0.000 1.169 258 A CA 1.952 54.167 52.037 0.296 0.000 0.638 258 A CB -0.635 18.548 19.000 0.305 0.000 0.812 258 A HN 0.332 nan 8.150 nan 0.000 0.446 259 T N 0.263 114.920 114.554 0.171 0.000 2.737 259 T HA 0.023 4.374 4.350 0.001 0.000 0.265 259 T C 2.281 177.048 174.700 0.113 0.000 1.038 259 T CA 1.474 63.647 62.100 0.121 0.000 1.144 259 T CB -0.466 68.460 68.868 0.096 0.000 0.866 259 T HN 0.581 nan 8.240 nan 0.000 0.434 260 A N 1.874 124.767 122.820 0.121 0.000 1.849 260 A HA 0.020 4.341 4.320 0.001 0.000 0.217 260 A C 2.692 180.352 177.584 0.127 0.000 1.202 260 A CA 2.248 54.350 52.037 0.108 0.000 0.629 260 A CB -1.443 17.611 19.000 0.091 0.000 0.834 260 A HN 0.509 nan 8.150 nan 0.000 0.447 261 A N 0.790 123.723 122.820 0.189 0.000 1.927 261 A HA -0.263 4.058 4.320 0.001 0.000 0.220 261 A C 2.055 179.708 177.584 0.115 0.000 1.185 261 A CA 2.511 54.664 52.037 0.194 0.000 0.639 261 A CB -0.680 18.519 19.000 0.332 0.000 0.820 261 A HN 0.779 nan 8.150 nan 0.000 0.451 262 K N -0.500 119.958 120.400 0.096 0.000 2.439 262 K HA -0.034 4.286 4.320 0.001 0.000 0.197 262 K C 0.867 177.499 176.600 0.054 0.000 1.041 262 K CA 1.535 57.857 56.287 0.059 0.000 0.970 262 K CB -0.419 32.110 32.500 0.049 0.000 0.773 262 K HN 0.456 nan 8.250 nan 0.000 0.479 263 T N -3.905 110.688 114.554 0.064 0.000 3.174 263 T HA 0.470 4.821 4.350 0.001 0.000 0.269 263 T C 1.097 175.831 174.700 0.056 0.000 1.017 263 T CA -0.147 61.986 62.100 0.054 0.000 0.899 263 T CB 0.909 69.808 68.868 0.053 0.000 1.077 263 T HN 0.410 nan 8.240 nan 0.000 0.552 264 G N 1.127 109.965 108.800 0.063 0.000 2.391 264 G HA2 -0.191 3.770 3.960 0.001 0.000 0.204 264 G HA3 -0.191 3.770 3.960 0.001 0.000 0.204 264 G C 0.244 175.189 174.900 0.073 0.000 1.012 264 G CA -0.245 44.892 45.100 0.063 0.000 0.651 264 G HN 0.639 nan 8.290 nan 0.000 0.494 265 T N 2.364 116.968 114.554 0.083 0.000 2.928 265 T HA 0.517 4.867 4.350 0.001 0.000 0.305 265 T C 0.715 175.472 174.700 0.095 0.000 1.035 265 T CA 0.675 62.829 62.100 0.090 0.000 1.145 265 T CB 1.451 70.375 68.868 0.093 0.000 0.963 265 T HN 1.349 nan 8.240 nan 0.000 0.545 266 A N 3.165 126.038 122.820 0.089 0.000 2.363 266 A HA 0.579 4.899 4.320 0.001 0.000 0.270 266 A C -0.270 177.348 177.584 0.056 0.000 1.121 266 A CA -0.527 51.560 52.037 0.084 0.000 0.800 266 A CB 0.389 19.444 19.000 0.091 0.000 1.052 266 A HN 0.683 nan 8.150 nan 0.000 0.493 267 V N 3.771 123.702 119.914 0.027 0.000 2.569 267 V HA 0.354 4.474 4.120 0.001 0.000 0.301 267 V C -0.541 175.439 176.094 -0.190 0.000 1.044 267 V CA -0.470 61.774 62.300 -0.094 0.000 0.874 267 V CB 1.712 33.441 31.823 -0.158 0.000 1.002 267 V HN 0.675 nan 8.190 nan 0.000 0.424 268 V N 5.686 125.465 119.914 -0.225 0.000 2.435 268 V HA 0.502 4.622 4.120 0.001 0.000 0.290 268 V C 0.204 176.113 176.094 -0.308 0.000 1.030 268 V CA -0.777 61.340 62.300 -0.305 0.000 0.881 268 V CB 1.932 33.564 31.823 -0.319 0.000 0.983 268 V HN 0.765 nan 8.190 nan 0.000 0.445 269 R N 2.751 123.060 120.500 -0.317 0.000 2.196 269 R HA 0.538 4.879 4.340 0.001 0.000 0.340 269 R C 0.005 176.213 176.300 -0.154 0.000 1.043 269 R CA 0.035 55.977 56.100 -0.264 0.000 0.883 269 R CB 1.393 31.542 30.300 -0.252 0.000 1.078 269 R HN 0.744 nan 8.270 nan 0.000 0.462 270 S N 1.162 116.798 115.700 -0.107 0.000 2.801 270 S HA 0.581 5.052 4.470 0.001 0.000 0.312 270 S C -0.785 173.788 174.600 -0.046 0.000 1.112 270 S CA -0.549 57.629 58.200 -0.037 0.000 0.943 270 S CB 1.808 65.017 63.200 0.015 0.000 1.269 270 S HN 0.441 nan 8.310 nan 0.000 0.558 271 S N -0.979 114.709 115.700 -0.020 0.000 2.549 271 S HA 0.455 4.926 4.470 0.001 0.000 0.280 271 S C 0.258 174.844 174.600 -0.023 0.000 1.109 271 S CA -0.731 57.446 58.200 -0.039 0.000 0.905 271 S CB 1.228 64.413 63.200 -0.026 0.000 1.081 271 S HN 0.725 nan 8.310 nan 0.000 0.477 272 R N 1.724 122.182 120.500 -0.071 0.000 2.276 272 R HA 0.236 4.576 4.340 0.001 0.000 0.203 272 R C 0.178 176.491 176.300 0.022 0.000 1.017 272 R CA 0.234 56.320 56.100 -0.024 0.000 1.010 272 R CB -0.890 29.277 30.300 -0.222 0.000 0.900 272 R HN 0.291 nan 8.270 nan 0.000 0.469 273 V N 4.255 124.167 119.914 -0.002 0.000 2.521 273 V HA 0.035 4.155 4.120 0.001 0.000 0.286 273 V C -0.950 175.155 176.094 0.017 0.000 1.034 273 V CA -1.238 61.067 62.300 0.009 0.000 1.045 273 V CB 1.175 32.996 31.823 -0.002 0.000 0.974 273 V HN 0.236 nan 8.190 nan 0.000 0.480 274 P HA -0.080 nan 4.420 nan 0.000 0.216 274 P C 0.563 177.865 177.300 0.003 0.000 1.150 274 P CA 1.314 64.424 63.100 0.016 0.000 0.837 274 P CB 0.153 31.860 31.700 0.012 0.000 0.786 275 T N -4.779 109.771 114.554 -0.006 0.000 2.907 275 T HA 0.644 4.995 4.350 0.001 0.000 0.290 275 T C 0.040 174.727 174.700 -0.023 0.000 1.066 275 T CA -0.076 62.011 62.100 -0.022 0.000 1.012 275 T CB 1.875 70.721 68.868 -0.036 0.000 1.184 275 T HN 0.356 nan 8.240 nan 0.000 0.522 276 G N -0.109 108.667 108.800 -0.040 0.000 2.692 276 G HA2 0.445 4.405 3.960 0.001 0.000 0.686 276 G HA3 0.445 4.405 3.960 0.001 0.000 0.686 276 G C -0.152 174.748 174.900 0.000 0.000 1.243 276 G CA -0.376 44.706 45.100 -0.029 0.000 0.782 276 G HN 1.647 nan 8.290 nan 0.000 0.625 277 A N 0.797 123.626 122.820 0.015 0.000 2.354 277 A HA 0.767 5.088 4.320 0.001 0.000 0.269 277 A C 0.829 178.434 177.584 0.036 0.000 1.109 277 A CA 0.694 52.758 52.037 0.045 0.000 0.800 277 A CB 0.642 19.682 19.000 0.067 0.000 1.045 277 A HN 1.546 nan 8.150 nan 0.000 0.489 278 T N 2.841 117.418 114.554 0.039 0.000 2.782 278 T HA 0.411 4.762 4.350 0.001 0.000 0.298 278 T C 0.783 175.502 174.700 0.032 0.000 0.944 278 T CA 0.345 62.458 62.100 0.022 0.000 1.001 278 T CB -0.307 68.562 68.868 0.003 0.000 0.932 278 T HN 0.907 nan 8.240 nan 0.000 0.524 279 T N 2.021 116.596 114.554 0.035 0.000 2.874 279 T HA 0.499 4.850 4.350 0.001 0.000 0.281 279 T C 0.091 174.818 174.700 0.044 0.000 0.994 279 T CA -1.054 61.072 62.100 0.043 0.000 1.015 279 T CB 0.948 69.842 68.868 0.042 0.000 1.028 279 T HN 0.612 nan 8.240 nan 0.000 0.523 280 Q N -0.092 119.739 119.800 0.051 0.000 2.195 280 Q HA 0.440 4.780 4.340 0.001 0.000 0.250 280 Q C -1.058 174.975 176.000 0.055 0.000 0.988 280 Q CA -0.925 54.913 55.803 0.059 0.000 0.911 280 Q CB 0.680 29.454 28.738 0.060 0.000 1.258 280 Q HN 0.721 nan 8.270 nan 0.000 0.475 281 D N -1.187 119.248 120.400 0.059 0.000 2.873 281 D HA -0.160 4.481 4.640 0.001 0.000 0.228 281 D C -0.468 175.860 176.300 0.047 0.000 1.122 281 D CA 1.183 55.212 54.000 0.049 0.000 0.758 281 D CB -1.569 39.255 40.800 0.040 0.000 1.094 281 D HN 0.692 nan 8.370 nan 0.000 0.434 282 A N -0.056 122.798 122.820 0.056 0.000 3.426 282 A HA 0.522 4.842 4.320 0.001 0.000 0.185 282 A C 1.292 178.911 177.584 0.059 0.000 1.057 282 A CA -0.093 51.974 52.037 0.050 0.000 1.261 282 A CB 0.394 19.422 19.000 0.047 0.000 1.676 282 A HN -0.028 nan 8.150 nan 0.000 0.658 283 E N -0.512 119.727 120.200 0.065 0.000 2.299 283 E HA 0.136 4.487 4.350 0.001 0.000 0.193 283 E C -0.411 176.260 176.600 0.119 0.000 0.998 283 E CA 0.345 56.789 56.400 0.074 0.000 0.851 283 E CB 0.219 29.956 29.700 0.062 0.000 0.795 283 E HN 0.293 nan 8.360 nan 0.000 0.492 284 V N 1.841 121.845 119.914 0.150 0.000 2.481 284 V HA 0.114 4.234 4.120 0.001 0.000 0.286 284 V C -0.251 175.983 176.094 0.232 0.000 1.042 284 V CA -0.779 61.665 62.300 0.240 0.000 0.928 284 V CB 1.567 33.554 31.823 0.272 0.000 0.986 284 V HN -0.023 nan 8.190 nan 0.000 0.462 285 D N 2.696 123.285 120.400 0.314 0.000 2.485 285 D HA 0.195 4.835 4.640 0.001 0.000 0.221 285 D C 0.797 177.245 176.300 0.246 0.000 1.112 285 D CA -0.249 53.876 54.000 0.208 0.000 0.911 285 D CB 0.765 41.634 40.800 0.115 0.000 1.019 285 D HN 0.529 nan 8.370 nan 0.000 0.516 286 D N 2.586 123.102 120.400 0.194 0.000 2.117 286 D HA -0.159 4.481 4.640 0.001 0.000 0.198 286 D C 1.784 178.119 176.300 0.058 0.000 0.982 286 D CA 0.913 55.025 54.000 0.187 0.000 0.828 286 D CB 0.112 41.017 40.800 0.175 0.000 0.967 286 D HN 0.521 nan 8.370 nan 0.000 0.464 287 A N 1.642 124.474 122.820 0.021 0.000 1.892 287 A HA -0.257 4.063 4.320 0.001 0.000 0.218 287 A C 2.138 179.656 177.584 -0.111 0.000 1.188 287 A CA 2.181 54.202 52.037 -0.027 0.000 0.631 287 A CB -0.584 18.404 19.000 -0.021 0.000 0.822 287 A HN 0.220 nan 8.150 nan 0.000 0.447 288 K N -2.020 118.258 120.400 -0.202 0.000 2.211 288 K HA -0.120 4.201 4.320 0.001 0.000 0.203 288 K C 1.178 177.405 176.600 -0.620 0.000 1.050 288 K CA 1.555 57.592 56.287 -0.418 0.000 0.945 288 K CB -0.269 31.893 32.500 -0.563 0.000 0.732 288 K HN 0.562 nan 8.250 nan 0.000 0.451 289 Y N -0.825 119.287 120.300 -0.312 0.000 2.442 289 Y HA 0.307 4.857 4.550 0.001 0.000 0.250 289 Y C 1.105 176.697 175.900 -0.513 0.000 1.113 289 Y CA 0.063 57.796 58.100 -0.612 0.000 1.273 289 Y CB 1.070 38.676 38.460 -1.423 0.000 1.138 289 Y HN 0.203 nan 8.280 nan 0.000 0.522 290 G N 0.436 109.154 108.800 -0.136 0.000 2.225 290 G HA2 -0.270 3.690 3.960 0.001 0.000 0.264 290 G HA3 -0.270 3.690 3.960 0.001 0.000 0.264 290 G C -0.372 174.654 174.900 0.210 0.000 1.060 290 G CA -0.316 44.798 45.100 0.023 0.000 0.833 290 G HN 0.084 nan 8.290 nan 0.000 0.498 291 F N -0.831 119.140 119.950 0.035 0.000 2.399 291 F HA 0.704 5.231 4.527 0.001 0.000 0.328 291 F C 0.690 176.457 175.800 -0.055 0.000 1.084 291 F CA -2.047 55.932 58.000 -0.034 0.000 1.053 291 F CB 1.881 40.843 39.000 -0.062 0.000 1.209 291 F HN -0.025 nan 8.300 nan 0.000 0.502 292 V N 1.996 121.937 119.914 0.044 0.000 2.459 292 V HA 0.684 4.804 4.120 0.001 0.000 0.295 292 V C -0.086 175.898 176.094 -0.184 0.000 1.029 292 V CA -1.145 61.095 62.300 -0.099 0.000 0.874 292 V CB 1.362 33.031 31.823 -0.255 0.000 0.985 292 V HN 0.884 nan 8.190 nan 0.000 0.438 293 A N 3.070 125.825 122.820 -0.109 0.000 2.331 293 A HA 0.532 4.852 4.320 0.001 0.000 0.283 293 A C 1.131 178.633 177.584 -0.138 0.000 1.142 293 A CA 0.246 52.230 52.037 -0.088 0.000 0.812 293 A CB 0.794 19.794 19.000 0.000 0.000 1.074 293 A HN 1.159 nan 8.150 nan 0.000 0.497 294 S N 2.212 117.844 115.700 -0.113 0.000 2.558 294 S HA 0.408 4.879 4.470 0.001 0.000 0.217 294 S C 1.192 175.945 174.600 0.255 0.000 0.975 294 S CA 0.808 59.037 58.200 0.048 0.000 0.912 294 S CB -0.934 62.318 63.200 0.087 0.000 0.776 294 S HN 2.622 nan 8.310 nan 0.000 0.526 295 G N 1.595 110.486 108.800 0.152 0.000 2.553 295 G HA2 -0.326 3.635 3.960 0.001 0.000 0.242 295 G HA3 -0.326 3.635 3.960 0.001 0.000 0.242 295 G C 0.636 175.616 174.900 0.133 0.000 1.277 295 G CA 0.598 45.792 45.100 0.157 0.000 0.910 295 G HN 1.104 nan 8.290 nan 0.000 0.576 296 T N -0.645 113.994 114.554 0.142 0.000 3.155 296 T HA 0.270 4.621 4.350 0.001 0.000 0.264 296 T C 1.345 176.090 174.700 0.075 0.000 1.160 296 T CA 1.118 63.284 62.100 0.110 0.000 1.075 296 T CB -0.327 68.647 68.868 0.177 0.000 0.921 296 T HN 0.674 nan 8.240 nan 0.000 0.533 297 L N 3.698 124.978 121.223 0.095 0.000 2.456 297 L HA 0.254 4.594 4.340 0.001 0.000 0.277 297 L C 0.541 177.463 176.870 0.086 0.000 1.124 297 L CA -0.779 54.099 54.840 0.064 0.000 0.880 297 L CB -0.208 41.937 42.059 0.144 0.000 1.192 297 L HN 0.394 nan 8.230 nan 0.000 0.463 298 N N 4.588 123.317 118.700 0.049 0.000 2.371 298 N HA 0.133 4.874 4.740 0.001 0.000 0.243 298 N C -2.055 173.515 175.510 0.100 0.000 1.287 298 N CA -1.409 51.681 53.050 0.066 0.000 0.911 298 N CB 0.079 38.599 38.487 0.055 0.000 1.142 298 N HN 0.105 nan 8.380 nan 0.000 0.451 299 P HA -0.344 nan 4.420 nan 0.000 0.214 299 P C 1.364 178.757 177.300 0.154 0.000 1.164 299 P CA 2.344 65.517 63.100 0.121 0.000 0.942 299 P CB -0.122 31.651 31.700 0.121 0.000 0.791 300 Q N 0.021 119.915 119.800 0.157 0.000 2.181 300 Q HA -0.202 4.138 4.340 0.001 0.000 0.205 300 Q C 1.712 177.855 176.000 0.239 0.000 0.980 300 Q CA 1.818 57.737 55.803 0.194 0.000 0.862 300 Q CB -0.903 27.946 28.738 0.186 0.000 0.905 300 Q HN 0.345 nan 8.270 nan 0.000 0.429 301 K N 0.296 120.813 120.400 0.194 0.000 2.211 301 K HA 0.159 4.480 4.320 0.001 0.000 0.201 301 K C 2.151 178.918 176.600 0.280 0.000 1.052 301 K CA 0.682 57.094 56.287 0.209 0.000 0.973 301 K CB 0.075 32.546 32.500 -0.048 0.000 0.766 301 K HN 0.270 nan 8.250 nan 0.000 0.466 302 A N 1.719 124.698 122.820 0.265 0.000 1.968 302 A HA -0.143 4.178 4.320 0.001 0.000 0.217 302 A C 2.058 179.878 177.584 0.394 0.000 1.169 302 A CA 1.069 53.356 52.037 0.417 0.000 0.638 302 A CB -0.346 18.884 19.000 0.384 0.000 0.812 302 A HN 0.191 nan 8.150 nan 0.000 0.446 303 R N -0.165 120.511 120.500 0.292 0.000 2.075 303 R HA -0.078 4.263 4.340 0.001 0.000 0.232 303 R C 1.833 178.289 176.300 0.260 0.000 1.126 303 R CA 1.684 57.939 56.100 0.259 0.000 0.963 303 R CB -0.454 29.984 30.300 0.230 0.000 0.858 303 R HN 0.263 nan 8.270 nan 0.000 0.435 304 V N 1.662 121.754 119.914 0.298 0.000 2.231 304 V HA -0.283 3.838 4.120 0.001 0.000 0.248 304 V C 2.367 178.478 176.094 0.028 0.000 1.054 304 V CA 1.895 64.343 62.300 0.247 0.000 1.015 304 V CB -0.612 31.341 31.823 0.218 0.000 0.638 304 V HN 0.361 nan 8.190 nan 0.000 0.444 305 L N -0.574 120.648 121.223 -0.002 0.000 2.083 305 L HA -0.118 4.223 4.340 0.001 0.000 0.209 305 L C 2.147 178.904 176.870 -0.189 0.000 1.083 305 L CA 1.801 56.478 54.840 -0.272 0.000 0.752 305 L CB -0.738 41.083 42.059 -0.398 0.000 0.899 305 L HN 0.314 nan 8.230 nan 0.000 0.433 306 L N -0.708 120.594 121.223 0.131 0.000 2.046 306 L HA -0.219 4.121 4.340 0.001 0.000 0.208 306 L C 2.482 179.405 176.870 0.088 0.000 1.077 306 L CA 1.734 56.729 54.840 0.258 0.000 0.747 306 L CB -0.680 41.580 42.059 0.335 0.000 0.896 306 L HN 0.410 nan 8.230 nan 0.000 0.432 307 Q N -0.799 119.038 119.800 0.062 0.000 2.061 307 Q HA -0.215 4.125 4.340 0.001 0.000 0.204 307 Q C 2.293 178.251 176.000 -0.070 0.000 0.984 307 Q CA 2.134 57.958 55.803 0.036 0.000 0.846 307 Q CB -0.291 28.508 28.738 0.102 0.000 0.902 307 Q HN 0.532 nan 8.270 nan 0.000 0.421 308 L N -0.162 120.906 121.223 -0.259 0.000 2.083 308 L HA -0.170 4.171 4.340 0.001 0.000 0.209 308 L C 2.468 179.069 176.870 -0.448 0.000 1.083 308 L CA 0.905 55.408 54.840 -0.562 0.000 0.752 308 L CB -0.533 40.739 42.059 -1.311 0.000 0.899 308 L HN 0.217 nan 8.230 nan 0.000 0.433 309 A N -0.065 122.567 122.820 -0.314 0.000 1.930 309 A HA -0.133 4.187 4.320 0.001 0.000 0.217 309 A C 2.209 179.846 177.584 0.088 0.000 1.175 309 A CA 1.221 53.277 52.037 0.031 0.000 0.627 309 A CB -0.622 18.456 19.000 0.130 0.000 0.815 309 A HN 0.370 nan 8.150 nan 0.000 0.443 310 L N 0.309 121.564 121.223 0.054 0.000 2.362 310 L HA -0.118 4.223 4.340 0.001 0.000 0.219 310 L C 2.769 179.671 176.870 0.053 0.000 1.134 310 L CA 1.480 56.360 54.840 0.066 0.000 0.807 310 L CB -0.572 41.523 42.059 0.060 0.000 0.927 310 L HN 0.683 nan 8.230 nan 0.000 0.447 311 T N -3.948 110.632 114.554 0.043 0.000 2.995 311 T HA -0.118 4.232 4.350 0.001 0.000 0.269 311 T C 1.620 176.364 174.700 0.073 0.000 1.091 311 T CA 0.649 62.780 62.100 0.052 0.000 1.128 311 T CB 0.069 68.968 68.868 0.052 0.000 0.891 311 T HN 0.344 nan 8.240 nan 0.000 0.492 312 Q N 0.054 119.915 119.800 0.102 0.000 2.423 312 Q HA 0.297 4.638 4.340 0.001 0.000 0.231 312 Q C 0.832 176.879 176.000 0.078 0.000 0.894 312 Q CA 0.536 56.395 55.803 0.092 0.000 0.938 312 Q CB 0.829 29.638 28.738 0.118 0.000 1.079 312 Q HN 0.515 nan 8.270 nan 0.000 0.552 313 T N -0.567 114.041 114.554 0.091 0.000 2.853 313 T HA 0.419 4.769 4.350 0.001 0.000 0.311 313 T C -0.816 173.934 174.700 0.084 0.000 1.307 313 T CA -0.384 61.766 62.100 0.083 0.000 1.019 313 T CB 1.611 70.535 68.868 0.094 0.000 1.264 313 T HN -0.211 nan 8.240 nan 0.000 0.497 314 K N 1.087 121.531 120.400 0.073 0.000 2.373 314 K HA 0.311 4.632 4.320 0.001 0.000 0.200 314 K C -0.277 176.368 176.600 0.075 0.000 1.054 314 K CA -0.146 56.184 56.287 0.071 0.000 1.065 314 K CB 0.424 32.959 32.500 0.057 0.000 0.886 314 K HN 0.555 nan 8.250 nan 0.000 0.546 315 D N 0.373 120.818 120.400 0.075 0.000 2.317 315 D HA 0.083 4.724 4.640 0.001 0.000 0.252 315 D C -1.877 174.475 176.300 0.086 0.000 1.174 315 D CA -2.080 51.963 54.000 0.072 0.000 0.866 315 D CB 1.448 42.286 40.800 0.062 0.000 1.127 315 D HN -0.153 nan 8.370 nan 0.000 0.467 316 P HA -0.186 nan 4.420 nan 0.000 0.216 316 P C 0.978 178.330 177.300 0.086 0.000 1.150 316 P CA 1.021 64.173 63.100 0.086 0.000 0.843 316 P CB 0.243 31.991 31.700 0.081 0.000 0.787 317 Q N -0.994 118.851 119.800 0.074 0.000 2.297 317 Q HA -0.140 4.200 4.340 0.001 0.000 0.204 317 Q C 2.157 178.212 176.000 0.093 0.000 0.962 317 Q CA 1.476 57.323 55.803 0.073 0.000 0.879 317 Q CB -0.575 28.195 28.738 0.054 0.000 0.947 317 Q HN 0.185 nan 8.270 nan 0.000 0.462 318 Q N -0.626 119.234 119.800 0.101 0.000 2.033 318 Q HA 0.060 4.401 4.340 0.001 0.000 0.196 318 Q C 1.808 177.912 176.000 0.173 0.000 0.970 318 Q CA 1.159 57.034 55.803 0.119 0.000 0.828 318 Q CB -0.002 28.800 28.738 0.106 0.000 0.895 318 Q HN 0.420 nan 8.270 nan 0.000 0.440 319 I N 0.344 121.026 120.570 0.187 0.000 2.208 319 I HA -0.325 3.845 4.170 0.001 0.000 0.245 319 I C 2.350 178.673 176.117 0.344 0.000 1.097 319 I CA 1.296 62.763 61.300 0.277 0.000 1.363 319 I CB -0.317 37.826 38.000 0.239 0.000 1.051 319 I HN 0.313 nan 8.210 nan 0.000 0.413 320 Q N 1.287 121.216 119.800 0.215 0.000 2.061 320 Q HA -0.265 4.075 4.340 0.001 0.000 0.204 320 Q C 2.142 178.285 176.000 0.239 0.000 0.984 320 Q CA 1.905 57.827 55.803 0.198 0.000 0.846 320 Q CB -0.236 28.569 28.738 0.111 0.000 0.902 320 Q HN 0.485 nan 8.270 nan 0.000 0.421 321 Q N -0.432 119.481 119.800 0.188 0.000 2.096 321 Q HA -0.146 4.195 4.340 0.001 0.000 0.204 321 Q C 2.158 178.283 176.000 0.208 0.000 0.982 321 Q CA 1.642 57.539 55.803 0.157 0.000 0.850 321 Q CB -0.199 28.610 28.738 0.117 0.000 0.901 321 Q HN 0.467 nan 8.270 nan 0.000 0.422 322 I N -0.352 120.400 120.570 0.303 0.000 2.163 322 I HA -0.270 3.901 4.170 0.001 0.000 0.243 322 I C 1.697 178.043 176.117 0.383 0.000 1.085 322 I CA 1.185 62.748 61.300 0.437 0.000 1.347 322 I CB -0.177 38.075 38.000 0.420 0.000 1.044 322 I HN 0.144 nan 8.210 nan 0.000 0.408 323 F N 1.041 121.129 119.950 0.231 0.000 2.408 323 F HA -0.160 4.367 4.527 0.001 0.000 0.300 323 F C 1.886 177.761 175.800 0.125 0.000 1.090 323 F CA 1.375 59.487 58.000 0.186 0.000 1.427 323 F CB -0.612 38.471 39.000 0.139 0.000 1.070 323 F HN 0.141 nan 8.300 nan 0.000 0.549 324 N N -1.335 117.506 118.700 0.234 0.000 2.373 324 N HA -0.002 4.739 4.740 0.001 0.000 0.181 324 N C 1.381 176.882 175.510 -0.016 0.000 1.082 324 N CA 0.270 53.385 53.050 0.109 0.000 0.885 324 N CB 0.125 38.669 38.487 0.094 0.000 0.977 324 N HN 0.308 nan 8.380 nan 0.000 0.462 325 Q N -1.209 118.523 119.800 -0.113 0.000 2.391 325 Q HA 0.168 4.509 4.340 0.001 0.000 0.243 325 Q C -0.418 175.191 176.000 -0.652 0.000 0.874 325 Q CA 0.346 55.894 55.803 -0.426 0.000 0.950 325 Q CB 0.733 29.078 28.738 -0.654 0.000 1.103 325 Q HN 0.281 nan 8.270 nan 0.000 0.544 326 Y N 0.000 120.321 120.300 0.036 0.000 2.660 326 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 326 Y CA 0.000 58.138 58.100 0.063 0.000 1.940 326 Y CB 0.000 38.528 38.460 0.114 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758