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 1jja_1_F DATA FIRST_RESID 1 DATA SEQUENCE LPNITILATG GTIAGGGDXX TKSNYTVGKX XXXNLVNAVP QLKDIANVKG DATA SEQUENCE EQVVNIGSQD MNDNVWLTLA KKINTDcDKT DGFVITHGTE 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 0.000 176.851 176.870 -0.031 0.000 1.165 1 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 1 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 2 P HA 0.381 nan 4.420 nan 0.000 0.282 2 P C -1.285 175.977 177.300 -0.063 0.000 1.259 2 P CA -0.606 62.463 63.100 -0.052 0.000 0.826 2 P CB 0.533 32.199 31.700 -0.056 0.000 1.064 3 N N 0.932 119.586 118.700 -0.077 0.000 2.419 3 N HA 0.319 5.060 4.740 0.001 0.000 0.264 3 N C -0.734 174.698 175.510 -0.130 0.000 1.031 3 N CA -0.232 52.764 53.050 -0.091 0.000 0.951 3 N CB 0.302 38.735 38.487 -0.091 0.000 1.101 3 N HN 0.237 nan 8.380 nan 0.000 0.488 4 I N 2.010 122.510 120.570 -0.116 0.000 2.418 4 I HA 0.254 4.425 4.170 0.001 0.000 0.287 4 I C 0.005 176.050 176.117 -0.121 0.000 1.008 4 I CA -0.524 60.694 61.300 -0.137 0.000 1.104 4 I CB 1.331 39.274 38.000 -0.094 0.000 1.264 4 I HN 0.383 nan 8.210 nan 0.000 0.438 5 T N 7.206 121.653 114.554 -0.178 0.000 2.767 5 T HA 0.570 4.920 4.350 0.001 0.000 0.288 5 T C 0.382 175.108 174.700 0.044 0.000 0.963 5 T CA -0.254 61.800 62.100 -0.077 0.000 1.019 5 T CB 1.053 69.842 68.868 -0.131 0.000 0.923 5 T HN 0.248 nan 8.240 nan 0.000 0.468 6 I N 4.550 125.156 120.570 0.060 0.000 2.328 6 I HA 0.292 4.462 4.170 0.001 0.000 0.287 6 I C -0.350 175.829 176.117 0.102 0.000 1.012 6 I CA -0.616 60.734 61.300 0.083 0.000 1.195 6 I CB 0.845 38.876 38.000 0.051 0.000 1.350 6 I HN 0.377 nan 8.210 nan 0.000 0.464 7 L N 6.657 127.958 121.223 0.131 0.000 2.257 7 L HA 0.577 4.917 4.340 0.001 0.000 0.290 7 L C 0.542 177.462 176.870 0.083 0.000 1.044 7 L CA -0.348 54.557 54.840 0.108 0.000 0.810 7 L CB 1.148 43.273 42.059 0.110 0.000 1.193 7 L HN 0.601 nan 8.230 nan 0.000 0.425 8 A N 1.888 124.749 122.820 0.069 0.000 2.279 8 A HA 0.623 4.943 4.320 0.001 0.000 0.303 8 A C 0.811 178.421 177.584 0.043 0.000 1.108 8 A CA 0.008 52.080 52.037 0.060 0.000 0.830 8 A CB 0.818 19.854 19.000 0.060 0.000 1.106 8 A HN 0.817 nan 8.150 nan 0.000 0.493 9 T N -2.208 112.358 114.554 0.020 0.000 2.986 9 T HA 0.528 4.878 4.350 0.001 0.000 0.264 9 T C 0.737 175.411 174.700 -0.043 0.000 0.964 9 T CA 0.778 62.866 62.100 -0.020 0.000 0.895 9 T CB 0.054 68.878 68.868 -0.074 0.000 1.163 9 T HN 1.468 nan 8.240 nan 0.000 0.517 10 G N 0.373 109.160 108.800 -0.022 0.000 2.933 10 G HA2 0.619 4.579 3.960 0.001 0.000 0.203 10 G HA3 0.619 4.579 3.960 0.001 0.000 0.203 10 G C 0.121 175.024 174.900 0.005 0.000 1.170 10 G CA -0.137 44.949 45.100 -0.023 0.000 0.880 10 G HN 0.419 nan 8.290 nan 0.000 0.573 11 G N -1.056 107.745 108.800 0.002 0.000 2.570 11 G HA2 0.423 4.383 3.960 0.001 0.000 0.276 11 G HA3 0.423 4.383 3.960 0.001 0.000 0.276 11 G C 0.171 175.094 174.900 0.038 0.000 1.346 11 G CA 0.775 45.883 45.100 0.013 0.000 1.034 11 G HN 0.724 nan 8.290 nan 0.000 0.512 12 T N -0.854 113.728 114.554 0.048 0.000 2.909 12 T HA 0.303 4.654 4.350 0.001 0.000 0.289 12 T C 1.488 176.221 174.700 0.056 0.000 1.005 12 T CA -0.089 62.048 62.100 0.062 0.000 1.084 12 T CB 0.465 69.379 68.868 0.077 0.000 0.975 12 T HN 0.546 nan 8.240 nan 0.000 0.509 13 I N 1.503 122.110 120.570 0.061 0.000 3.956 13 I HA 0.665 4.835 4.170 0.001 0.000 0.333 13 I C 0.385 176.542 176.117 0.067 0.000 1.302 13 I CA -0.565 60.773 61.300 0.063 0.000 1.122 13 I CB 0.191 38.231 38.000 0.067 0.000 1.013 13 I HN 0.497 nan 8.210 nan 0.000 0.405 14 A N 0.849 123.709 122.820 0.066 0.000 2.488 14 A HA 0.779 5.099 4.320 0.001 0.000 0.295 14 A C -0.026 177.595 177.584 0.062 0.000 1.045 14 A CA 0.010 52.087 52.037 0.067 0.000 0.703 14 A CB 0.663 19.709 19.000 0.077 0.000 1.271 14 A HN 0.886 nan 8.150 nan 0.000 0.400 15 G N 0.424 109.257 108.800 0.055 0.000 2.526 15 G HA2 0.410 4.371 3.960 0.001 0.000 0.250 15 G HA3 0.410 4.371 3.960 0.001 0.000 0.250 15 G C 0.543 175.472 174.900 0.049 0.000 1.289 15 G CA 0.109 45.240 45.100 0.051 0.000 0.947 15 G HN 2.045 nan 8.290 nan 0.000 0.517 16 G N -0.688 108.143 108.800 0.050 0.000 3.441 16 G HA2 0.579 4.539 3.960 0.001 0.000 0.263 16 G HA3 0.579 4.539 3.960 0.001 0.000 0.263 16 G C 0.746 175.685 174.900 0.065 0.000 1.014 16 G CA 1.131 46.260 45.100 0.048 0.000 0.833 16 G HN 1.713 nan 8.290 nan 0.000 0.514 17 G N 1.450 110.304 108.800 0.090 0.000 3.727 17 G HA2 0.471 4.432 3.960 0.001 0.000 0.301 17 G HA3 0.471 4.432 3.960 0.001 0.000 0.301 17 G C -0.437 174.582 174.900 0.199 0.000 1.128 17 G CA -0.514 44.676 45.100 0.150 0.000 1.545 17 G HN 0.338 nan 8.290 nan 0.000 0.555 22 K N -0.160 120.225 120.400 -0.025 0.000 4.798 22 K HA 0.135 4.456 4.320 0.001 0.000 0.625 22 K C -1.167 175.401 176.600 -0.053 0.000 1.205 22 K CA -0.067 56.198 56.287 -0.037 0.000 0.960 22 K CB 0.109 32.585 32.500 -0.041 0.000 1.143 22 K HN 0.329 nan 8.250 nan 0.000 0.461 23 S N 1.261 116.928 115.700 -0.055 0.000 2.632 23 S HA 0.346 4.816 4.470 0.001 0.000 0.271 23 S C 0.608 175.080 174.600 -0.213 0.000 1.260 23 S CA -0.564 57.572 58.200 -0.106 0.000 1.010 23 S CB 0.714 63.913 63.200 -0.003 0.000 0.965 23 S HN 0.556 nan 8.310 nan 0.000 0.534 24 N N 0.959 119.367 118.700 -0.488 0.000 2.398 24 N HA 0.134 4.874 4.740 0.001 0.000 0.188 24 N C -0.897 174.323 175.510 -0.484 0.000 1.122 24 N CA 0.415 53.151 53.050 -0.523 0.000 0.866 24 N CB -0.008 38.100 38.487 -0.632 0.000 0.970 24 N HN 0.481 nan 8.380 nan 0.000 0.462 25 Y N 0.062 120.364 120.300 0.003 0.000 2.596 25 Y HA 0.331 4.881 4.550 0.001 0.000 0.326 25 Y C 1.531 177.433 175.900 0.002 0.000 1.167 25 Y CA -1.463 56.639 58.100 0.004 0.000 1.246 25 Y CB -0.122 38.342 38.460 0.006 0.000 1.347 25 Y HN -0.211 nan 8.280 nan 0.000 0.515 26 T N -2.126 112.539 114.554 0.184 0.000 2.729 26 T HA 0.279 4.630 4.350 0.001 0.000 0.298 26 T C 0.576 175.324 174.700 0.080 0.000 1.013 26 T CA -0.354 61.802 62.100 0.094 0.000 0.957 26 T CB 0.209 69.118 68.868 0.068 0.000 1.130 26 T HN 0.571 nan 8.240 nan 0.000 0.526 27 V N -1.463 118.481 119.914 0.050 0.000 3.273 27 V HA 0.592 4.712 4.120 0.001 0.000 0.379 27 V C 0.596 176.712 176.094 0.037 0.000 1.256 27 V CA -0.132 62.192 62.300 0.041 0.000 1.455 27 V CB -1.544 30.296 31.823 0.028 0.000 1.247 27 V HN 1.151 nan 8.190 nan 0.000 0.469 28 G N 0.155 108.979 108.800 0.040 0.000 2.753 28 G HA2 0.623 4.583 3.960 0.001 0.000 0.297 28 G HA3 0.623 4.583 3.960 0.001 0.000 0.297 28 G C -1.347 173.563 174.900 0.015 0.000 1.430 28 G CA -0.832 44.283 45.100 0.025 0.000 1.040 28 G HN 0.342 nan 8.290 nan 0.000 0.530 35 L N 0.288 121.535 121.223 0.039 0.000 2.433 35 L HA 0.342 4.682 4.340 0.001 0.000 0.200 35 L C 1.680 178.581 176.870 0.051 0.000 1.059 35 L CA 1.049 55.919 54.840 0.050 0.000 0.835 35 L CB -0.296 41.792 42.059 0.050 0.000 1.076 35 L HN -0.028 nan 8.230 nan 0.000 0.481 36 V N 0.310 120.249 119.914 0.042 0.000 3.383 36 V HA -0.134 3.986 4.120 0.001 0.000 0.272 36 V C 1.602 177.720 176.094 0.040 0.000 1.181 36 V CA 1.290 63.615 62.300 0.043 0.000 1.171 36 V CB -0.680 31.161 31.823 0.030 0.000 0.800 36 V HN 0.509 nan 8.190 nan 0.000 0.515 37 N N -0.864 117.857 118.700 0.036 0.000 2.282 37 N HA 0.151 4.891 4.740 0.001 0.000 0.185 37 N C 1.571 177.103 175.510 0.037 0.000 1.099 37 N CA 0.812 53.881 53.050 0.032 0.000 0.878 37 N CB 0.577 39.079 38.487 0.024 0.000 0.993 37 N HN 0.492 nan 8.380 nan 0.000 0.481 38 A N 0.457 123.304 122.820 0.045 0.000 2.035 38 A HA 0.185 4.505 4.320 0.001 0.000 0.208 38 A C 0.875 178.494 177.584 0.057 0.000 1.206 38 A CA 0.509 52.575 52.037 0.049 0.000 0.773 38 A CB 0.528 19.560 19.000 0.055 0.000 0.878 38 A HN 0.020 nan 8.150 nan 0.000 0.469 39 V N 0.721 120.678 119.914 0.072 0.000 2.320 39 V HA 0.217 4.338 4.120 0.001 0.000 0.257 39 V C -2.250 173.904 176.094 0.101 0.000 0.996 39 V CA -0.876 61.482 62.300 0.097 0.000 0.928 39 V CB 0.825 32.734 31.823 0.143 0.000 1.169 39 V HN 0.154 nan 8.190 nan 0.000 0.475 40 P HA -0.172 nan 4.420 nan 0.000 0.217 40 P C 1.416 178.772 177.300 0.093 0.000 1.148 40 P CA 1.223 64.362 63.100 0.066 0.000 0.828 40 P CB 0.239 31.966 31.700 0.044 0.000 0.783 41 Q N -1.256 118.618 119.800 0.124 0.000 2.364 41 Q HA -0.112 4.228 4.340 0.001 0.000 0.209 41 Q C 1.832 177.986 176.000 0.257 0.000 0.977 41 Q CA 0.748 56.667 55.803 0.192 0.000 0.885 41 Q CB -1.166 27.691 28.738 0.199 0.000 0.941 41 Q HN 0.155 nan 8.270 nan 0.000 0.464 42 L N 0.882 122.236 121.223 0.219 0.000 2.051 42 L HA -0.234 4.106 4.340 0.001 0.000 0.214 42 L C 1.613 178.519 176.870 0.061 0.000 1.076 42 L CA 1.892 56.805 54.840 0.121 0.000 0.758 42 L CB -0.701 41.408 42.059 0.084 0.000 0.890 42 L HN 0.203 nan 8.230 nan 0.000 0.433 43 K N -0.690 119.749 120.400 0.065 0.000 2.360 43 K HA -0.146 4.174 4.320 0.001 0.000 0.201 43 K C 1.105 177.728 176.600 0.039 0.000 1.046 43 K CA 1.038 57.349 56.287 0.040 0.000 0.945 43 K CB -0.097 32.425 32.500 0.037 0.000 0.750 43 K HN 0.321 nan 8.250 nan 0.000 0.464 44 D N 0.121 120.560 120.400 0.065 0.000 2.339 44 D HA 0.029 4.669 4.640 0.001 0.000 0.217 44 D C 1.355 177.678 176.300 0.039 0.000 1.050 44 D CA 0.599 54.635 54.000 0.060 0.000 0.856 44 D CB 0.375 41.230 40.800 0.091 0.000 0.922 44 D HN 0.387 nan 8.370 nan 0.000 0.518 45 I N -4.203 116.372 120.570 0.008 0.000 4.526 45 I HA 0.552 4.723 4.170 0.001 0.000 0.330 45 I C 0.353 176.440 176.117 -0.049 0.000 1.323 45 I CA -0.370 60.909 61.300 -0.034 0.000 1.218 45 I CB 0.691 38.628 38.000 -0.104 0.000 1.233 45 I HN -0.179 nan 8.210 nan 0.000 0.430 46 A N 1.178 123.974 122.820 -0.039 0.000 2.586 46 A HA 0.590 4.911 4.320 0.001 0.000 0.291 46 A C -1.682 175.884 177.584 -0.031 0.000 1.062 46 A CA -0.558 51.453 52.037 -0.043 0.000 0.666 46 A CB 0.938 19.899 19.000 -0.065 0.000 1.281 46 A HN 0.108 nan 8.150 nan 0.000 0.421 47 N N 0.436 119.115 118.700 -0.035 0.000 2.406 47 N HA 0.453 5.193 4.740 0.001 0.000 0.251 47 N C -1.011 174.477 175.510 -0.037 0.000 1.069 47 N CA 0.075 53.107 53.050 -0.029 0.000 0.947 47 N CB 1.312 39.782 38.487 -0.028 0.000 1.111 47 N HN 0.383 nan 8.380 nan 0.000 0.497 48 V N 3.762 123.660 119.914 -0.026 0.000 2.370 48 V HA 0.332 4.452 4.120 0.001 0.000 0.279 48 V C 0.246 176.330 176.094 -0.017 0.000 1.029 48 V CA -0.568 61.718 62.300 -0.024 0.000 0.870 48 V CB 0.941 32.757 31.823 -0.012 0.000 0.984 48 V HN 0.578 nan 8.190 nan 0.000 0.451 49 K N 4.162 124.550 120.400 -0.020 0.000 2.395 49 K HA 0.942 5.263 4.320 0.001 0.000 0.247 49 K C -0.384 176.218 176.600 0.004 0.000 0.973 49 K CA -0.672 55.609 56.287 -0.010 0.000 0.828 49 K CB 2.710 35.201 32.500 -0.015 0.000 1.272 49 K HN 0.718 nan 8.250 nan 0.000 0.439 50 G N 0.817 109.626 108.800 0.015 0.000 2.692 50 G HA2 0.502 4.462 3.960 0.001 0.000 0.291 50 G HA3 0.502 4.462 3.960 0.001 0.000 0.291 50 G C -1.798 173.123 174.900 0.035 0.000 1.423 50 G CA -0.893 44.227 45.100 0.033 0.000 0.843 50 G HN 0.736 nan 8.290 nan 0.000 0.486 51 E N -0.692 119.539 120.200 0.051 0.000 2.416 51 E HA 0.504 4.854 4.350 0.001 0.000 0.273 51 E C -1.264 175.367 176.600 0.053 0.000 0.935 51 E CA -1.153 55.275 56.400 0.046 0.000 0.784 51 E CB 2.399 32.129 29.700 0.050 0.000 1.301 51 E HN 0.296 nan 8.360 nan 0.000 0.454 52 Q N 1.147 120.976 119.800 0.049 0.000 2.465 52 Q HA 0.216 4.556 4.340 0.001 0.000 0.237 52 Q C -0.310 175.717 176.000 0.046 0.000 1.051 52 Q CA -0.104 55.731 55.803 0.054 0.000 0.874 52 Q CB 1.159 29.936 28.738 0.065 0.000 1.207 52 Q HN 0.559 nan 8.270 nan 0.000 0.508 53 V N 3.499 123.440 119.914 0.045 0.000 2.453 53 V HA -0.020 4.100 4.120 0.001 0.000 0.247 53 V C 0.797 176.907 176.094 0.028 0.000 1.048 53 V CA 1.479 63.802 62.300 0.038 0.000 1.049 53 V CB -0.126 31.721 31.823 0.041 0.000 0.672 53 V HN 0.701 nan 8.190 nan 0.000 0.457 54 V N -3.213 116.715 119.914 0.023 0.000 3.203 54 V HA 0.681 4.802 4.120 0.001 0.000 0.305 54 V C -1.324 174.772 176.094 0.004 0.000 1.361 54 V CA -1.047 61.258 62.300 0.009 0.000 1.066 54 V CB 2.206 34.028 31.823 -0.002 0.000 1.085 54 V HN 0.124 nan 8.190 nan 0.000 0.456 55 N N 1.211 119.905 118.700 -0.009 0.000 2.675 55 N HA 0.651 5.391 4.740 0.001 0.000 0.254 55 N C -1.093 174.398 175.510 -0.032 0.000 1.224 55 N CA -0.315 52.727 53.050 -0.014 0.000 0.777 55 N CB 0.706 39.192 38.487 -0.002 0.000 1.256 55 N HN 1.076 nan 8.380 nan 0.000 0.531 56 I N -1.417 119.124 120.570 -0.048 0.000 3.006 56 I HA 0.752 4.923 4.170 0.001 0.000 0.306 56 I C 0.216 176.293 176.117 -0.067 0.000 1.250 56 I CA -1.355 59.911 61.300 -0.056 0.000 0.996 56 I CB 1.801 39.761 38.000 -0.066 0.000 1.261 56 I HN 0.260 nan 8.210 nan 0.000 0.442 57 G N 1.477 110.246 108.800 -0.053 0.000 2.403 57 G HA2 0.282 4.242 3.960 0.001 0.000 0.259 57 G HA3 0.282 4.242 3.960 0.001 0.000 0.259 57 G C 0.964 175.834 174.900 -0.050 0.000 1.244 57 G CA 0.136 45.210 45.100 -0.043 0.000 0.849 57 G HN 0.968 nan 8.290 nan 0.000 0.532 58 S N 1.354 117.025 115.700 -0.048 0.000 2.465 58 S HA -0.200 4.271 4.470 0.001 0.000 0.241 58 S C 1.907 176.529 174.600 0.036 0.000 1.000 58 S CA 1.468 59.652 58.200 -0.027 0.000 0.964 58 S CB -0.105 63.131 63.200 0.061 0.000 0.763 58 S HN 0.751 nan 8.310 nan 0.000 0.512 59 Q N 0.989 120.802 119.800 0.021 0.000 2.436 59 Q HA -0.045 4.295 4.340 0.001 0.000 0.209 59 Q C -0.033 175.961 176.000 -0.010 0.000 0.965 59 Q CA 1.245 57.059 55.803 0.020 0.000 0.910 59 Q CB -0.448 28.297 28.738 0.011 0.000 0.980 59 Q HN 0.492 nan 8.270 nan 0.000 0.491 60 D N 0.291 120.673 120.400 -0.031 0.000 2.424 60 D HA 0.159 4.799 4.640 0.001 0.000 0.220 60 D C 0.256 176.502 176.300 -0.089 0.000 1.150 60 D CA -0.218 53.748 54.000 -0.057 0.000 0.831 60 D CB 0.178 40.944 40.800 -0.056 0.000 0.981 60 D HN 0.137 nan 8.370 nan 0.000 0.500 61 M N 1.704 121.259 119.600 -0.074 0.000 2.233 61 M HA -0.045 4.435 4.480 0.001 0.000 0.307 61 M C 0.521 176.647 176.300 -0.291 0.000 1.026 61 M CA 0.914 56.136 55.300 -0.129 0.000 1.109 61 M CB -0.080 32.517 32.600 -0.004 0.000 1.463 61 M HN 0.161 nan 8.290 nan 0.000 0.436 62 N N -0.464 117.952 118.700 -0.473 0.000 3.020 62 N HA 0.305 5.045 4.740 0.001 0.000 0.248 62 N C -0.538 174.487 175.510 -0.808 0.000 1.480 62 N CA -0.709 51.996 53.050 -0.576 0.000 0.874 62 N CB 0.377 38.673 38.487 -0.319 0.000 1.433 62 N HN 0.340 nan 8.380 nan 0.000 0.530 63 D N -0.479 119.527 120.400 -0.657 0.000 2.178 63 D HA -0.109 4.531 4.640 0.001 0.000 0.201 63 D C 0.772 176.894 176.300 -0.295 0.000 0.980 63 D CA 1.119 54.797 54.000 -0.536 0.000 0.842 63 D CB -0.267 40.352 40.800 -0.301 0.000 0.948 63 D HN 0.455 nan 8.370 nan 0.000 0.472 64 N N 0.268 118.832 118.700 -0.226 0.000 2.166 64 N HA -0.097 4.644 4.740 0.001 0.000 0.186 64 N C 1.990 177.454 175.510 -0.075 0.000 1.019 64 N CA 0.415 53.394 53.050 -0.117 0.000 0.856 64 N CB -0.293 38.136 38.487 -0.097 0.000 0.993 64 N HN 0.095 nan 8.380 nan 0.000 0.426 65 V N 0.044 119.893 119.914 -0.108 0.000 2.358 65 V HA -0.174 3.946 4.120 0.001 0.000 0.246 65 V C 2.003 178.169 176.094 0.120 0.000 1.047 65 V CA 1.056 63.352 62.300 -0.007 0.000 1.035 65 V CB -0.515 31.300 31.823 -0.014 0.000 0.658 65 V HN 0.299 nan 8.190 nan 0.000 0.452 66 W N 0.167 121.351 121.300 -0.193 0.000 2.333 66 W HA -0.094 4.567 4.660 0.001 0.000 0.316 66 W C 2.333 178.802 176.519 -0.084 0.000 1.215 66 W CA 0.841 57.999 57.345 -0.311 0.000 1.278 66 W CB -1.443 27.398 29.460 -1.032 0.000 1.154 66 W HN 0.197 nan 8.180 nan 0.000 0.486 67 L N -0.401 120.910 121.223 0.147 0.000 2.042 67 L HA -0.257 4.083 4.340 0.001 0.000 0.210 67 L C 2.350 179.300 176.870 0.134 0.000 1.076 67 L CA 1.886 56.837 54.840 0.186 0.000 0.749 67 L CB -1.435 40.687 42.059 0.105 0.000 0.893 67 L HN -0.050 nan 8.230 nan 0.000 0.432 68 T N 0.201 114.808 114.554 0.088 0.000 2.684 68 T HA -0.203 4.147 4.350 0.001 0.000 0.267 68 T C 1.959 176.697 174.700 0.062 0.000 1.036 68 T CA 1.345 63.482 62.100 0.061 0.000 1.148 68 T CB -0.257 68.636 68.868 0.041 0.000 0.863 68 T HN 0.194 nan 8.240 nan 0.000 0.436 69 L N 0.455 121.733 121.223 0.092 0.000 2.027 69 L HA -0.065 4.276 4.340 0.001 0.000 0.206 69 L C 3.051 179.932 176.870 0.018 0.000 1.074 69 L CA 1.220 56.094 54.840 0.057 0.000 0.745 69 L CB -0.650 41.468 42.059 0.097 0.000 0.898 69 L HN 0.258 nan 8.230 nan 0.000 0.433 70 A N 0.039 122.915 122.820 0.094 0.000 1.902 70 A HA -0.230 4.091 4.320 0.001 0.000 0.217 70 A C 2.292 179.867 177.584 -0.015 0.000 1.181 70 A CA 1.718 53.775 52.037 0.033 0.000 0.623 70 A CB -0.324 18.741 19.000 0.108 0.000 0.818 70 A HN 0.310 nan 8.150 nan 0.000 0.443 71 K N -0.433 119.980 120.400 0.023 0.000 1.985 71 K HA -0.187 4.133 4.320 0.001 0.000 0.210 71 K C 2.221 178.813 176.600 -0.013 0.000 1.047 71 K CA 1.663 57.956 56.287 0.009 0.000 0.932 71 K CB -0.189 32.328 32.500 0.029 0.000 0.716 71 K HN 0.317 nan 8.250 nan 0.000 0.439 72 K N 1.653 122.044 120.400 -0.016 0.000 2.034 72 K HA -0.170 4.151 4.320 0.001 0.000 0.214 72 K C 1.770 178.324 176.600 -0.075 0.000 1.051 72 K CA 1.628 57.901 56.287 -0.024 0.000 0.931 72 K CB -0.478 32.009 32.500 -0.022 0.000 0.715 72 K HN 0.141 nan 8.250 nan 0.000 0.446 73 I N 0.574 121.016 120.570 -0.214 0.000 2.202 73 I HA -0.282 3.888 4.170 0.001 0.000 0.242 73 I C 1.759 177.771 176.117 -0.175 0.000 1.091 73 I CA 1.252 62.278 61.300 -0.457 0.000 1.368 73 I CB -0.394 37.234 38.000 -0.620 0.000 1.058 73 I HN 0.262 nan 8.210 nan 0.000 0.410 74 N N 0.210 118.850 118.700 -0.100 0.000 2.166 74 N HA -0.126 4.614 4.740 0.001 0.000 0.186 74 N C 1.816 177.334 175.510 0.015 0.000 1.019 74 N CA 1.539 54.570 53.050 -0.032 0.000 0.856 74 N CB -0.518 37.949 38.487 -0.035 0.000 0.993 74 N HN 0.295 nan 8.380 nan 0.000 0.426 75 T N 1.109 115.673 114.554 0.017 0.000 2.698 75 T HA -0.066 4.284 4.350 0.001 0.000 0.260 75 T C 0.804 175.548 174.700 0.074 0.000 1.044 75 T CA 1.115 63.238 62.100 0.037 0.000 1.149 75 T CB -0.300 68.586 68.868 0.030 0.000 0.864 75 T HN 0.151 nan 8.240 nan 0.000 0.419 76 D N 0.593 121.064 120.400 0.118 0.000 2.378 76 D HA 0.022 4.663 4.640 0.001 0.000 0.227 76 D C 1.845 178.309 176.300 0.272 0.000 1.012 76 D CA -0.030 54.087 54.000 0.195 0.000 0.905 76 D CB -0.796 40.166 40.800 0.270 0.000 0.895 76 D HN 0.306 nan 8.370 nan 0.000 0.532 77 c N 0.804 119.553 118.600 0.248 0.000 2.392 77 c HA -0.214 4.356 4.570 0.001 0.000 0.276 77 c C 1.820 175.982 174.090 0.121 0.000 1.212 77 c CA 1.135 57.615 56.329 0.252 0.000 1.791 77 c CB -0.460 42.136 42.510 0.145 0.000 2.063 77 c HN 0.277 nan 8.230 nan 0.000 0.481 78 D N -0.470 119.974 120.400 0.073 0.000 2.348 78 D HA 0.011 4.651 4.640 0.001 0.000 0.211 78 D C 1.917 178.216 176.300 -0.002 0.000 0.998 78 D CA 0.602 54.617 54.000 0.025 0.000 0.873 78 D CB -0.342 40.470 40.800 0.021 0.000 0.925 78 D HN 0.594 nan 8.370 nan 0.000 0.524 79 K N -0.148 120.254 120.400 0.004 0.000 2.505 79 K HA 0.068 4.388 4.320 0.001 0.000 0.192 79 K C 0.604 177.155 176.600 -0.083 0.000 1.025 79 K CA 0.292 56.566 56.287 -0.022 0.000 1.086 79 K CB 0.602 33.106 32.500 0.007 0.000 0.840 79 K HN -0.070 nan 8.250 nan 0.000 0.514 80 T N -1.256 113.214 114.554 -0.139 0.000 2.693 80 T HA 0.092 4.442 4.350 0.001 0.000 0.304 80 T C -0.941 173.621 174.700 -0.231 0.000 1.471 80 T CA -0.677 61.284 62.100 -0.232 0.000 0.993 80 T CB 1.477 70.095 68.868 -0.417 0.000 1.554 80 T HN -0.155 nan 8.240 nan 0.000 0.496 81 D N -0.250 120.006 120.400 -0.240 0.000 2.380 81 D HA 0.348 4.988 4.640 0.001 0.000 0.212 81 D C 0.733 176.920 176.300 -0.187 0.000 1.021 81 D CA 0.801 54.700 54.000 -0.169 0.000 0.884 81 D CB 0.910 41.639 40.800 -0.119 0.000 1.001 81 D HN 0.786 nan 8.370 nan 0.000 0.506 82 G N -0.294 108.320 108.800 -0.310 0.000 2.489 82 G HA2 0.434 4.395 3.960 0.001 0.000 0.291 82 G HA3 0.434 4.395 3.960 0.001 0.000 0.291 82 G C -1.763 172.918 174.900 -0.366 0.000 1.487 82 G CA -0.818 44.143 45.100 -0.232 0.000 0.795 82 G HN -0.086 nan 8.290 nan 0.000 0.513 83 F N -0.504 119.433 119.950 -0.022 0.000 2.538 83 F HA 0.753 5.280 4.527 0.001 0.000 0.325 83 F C 0.196 175.982 175.800 -0.023 0.000 1.066 83 F CA -1.060 56.930 58.000 -0.017 0.000 0.946 83 F CB 2.693 41.687 39.000 -0.010 0.000 1.199 83 F HN 0.282 nan 8.300 nan 0.000 0.473 84 V N 3.673 123.699 119.914 0.188 0.000 2.483 84 V HA 0.446 4.567 4.120 0.001 0.000 0.297 84 V C -0.439 175.722 176.094 0.112 0.000 1.027 84 V CA -0.691 61.669 62.300 0.099 0.000 0.855 84 V CB 1.825 33.673 31.823 0.043 0.000 0.995 84 V HN 0.526 nan 8.190 nan 0.000 0.424 85 I N 4.446 125.065 120.570 0.082 0.000 2.362 85 I HA 0.391 4.561 4.170 0.001 0.000 0.289 85 I C 0.506 176.674 176.117 0.084 0.000 0.994 85 I CA -0.378 60.972 61.300 0.085 0.000 1.158 85 I CB 2.130 40.173 38.000 0.073 0.000 1.315 85 I HN 0.674 nan 8.210 nan 0.000 0.451 86 T N 2.367 116.976 114.554 0.090 0.000 2.817 86 T HA 0.372 4.722 4.350 0.001 0.000 0.293 86 T C -0.466 174.317 174.700 0.139 0.000 0.964 86 T CA -0.426 61.731 62.100 0.095 0.000 1.085 86 T CB 1.071 69.981 68.868 0.071 0.000 0.921 86 T HN 0.540 nan 8.240 nan 0.000 0.502 87 H N 1.135 120.218 119.070 0.022 0.000 2.996 87 H HA 0.482 5.039 4.556 0.001 0.000 0.368 87 H C 0.403 175.757 175.328 0.043 0.000 1.185 87 H CA -0.356 55.713 56.048 0.034 0.000 1.160 87 H CB 1.804 31.579 29.762 0.023 0.000 1.820 87 H HN 1.020 nan 8.280 nan 0.000 0.547 88 G N 0.526 109.395 108.800 0.115 0.000 2.664 88 G HA2 0.109 4.070 3.960 0.001 0.000 0.242 88 G HA3 0.109 4.070 3.960 0.001 0.000 0.242 88 G C 1.038 176.144 174.900 0.343 0.000 1.225 88 G CA 0.344 45.552 45.100 0.180 0.000 0.849 88 G HN 0.681 nan 8.290 nan 0.000 0.581 89 T N -2.091 112.627 114.554 0.273 0.000 3.054 89 T HA 0.032 4.382 4.350 0.001 0.000 0.259 89 T C 1.754 176.665 174.700 0.352 0.000 1.092 89 T CA 1.142 63.472 62.100 0.383 0.000 1.121 89 T CB -0.017 69.103 68.868 0.420 0.000 0.912 89 T HN 0.472 nan 8.240 nan 0.000 0.489 90 E N 2.315 122.653 120.200 0.230 0.000 2.086 90 E HA -0.118 4.232 4.350 0.001 0.000 0.200 90 E C 2.003 178.724 176.600 0.201 0.000 1.012 90 E CA 2.128 58.629 56.400 0.169 0.000 0.812 90 E CB -0.411 29.358 29.700 0.116 0.000 0.743 90 E HN 0.821 nan 8.360 nan 0.000 0.453 91 T N -3.067 111.650 114.554 0.271 0.000 3.200 91 T HA 0.282 4.632 4.350 0.001 0.000 0.284 91 T C 1.232 176.080 174.700 0.247 0.000 1.009 91 T CA -0.253 62.016 62.100 0.281 0.000 0.907 91 T CB -0.066 68.984 68.868 0.305 0.000 1.120 91 T HN -0.007 nan 8.240 nan 0.000 0.534 92 M N 2.317 122.004 119.600 0.144 0.000 2.195 92 M HA -0.181 4.300 4.480 0.001 0.000 0.260 92 M C 2.344 178.566 176.300 -0.131 0.000 1.066 92 M CA 2.228 57.363 55.300 -0.275 0.000 1.089 92 M CB -0.172 32.273 32.600 -0.258 0.000 1.377 92 M HN 0.553 nan 8.290 nan 0.000 0.411 93 E N -0.607 119.645 120.200 0.087 0.000 2.208 93 E HA -0.210 4.140 4.350 0.001 0.000 0.193 93 E C 1.374 178.021 176.600 0.078 0.000 0.988 93 E CA 1.353 57.809 56.400 0.093 0.000 0.828 93 E CB -0.350 29.454 29.700 0.173 0.000 0.763 93 E HN 0.680 nan 8.360 nan 0.000 0.478 94 E N 0.779 121.055 120.200 0.127 0.000 2.033 94 E HA -0.066 4.284 4.350 0.001 0.000 0.189 94 E C 2.141 178.695 176.600 -0.077 0.000 0.979 94 E CA 1.534 58.036 56.400 0.171 0.000 0.802 94 E CB -0.055 29.893 29.700 0.413 0.000 0.763 94 E HN 0.216 nan 8.360 nan 0.000 0.449 95 T N 1.497 116.019 114.554 -0.053 0.000 2.684 95 T HA -0.219 4.132 4.350 0.001 0.000 0.267 95 T C 2.071 176.605 174.700 -0.277 0.000 1.036 95 T CA 1.373 63.283 62.100 -0.317 0.000 1.148 95 T CB -0.363 68.493 68.868 -0.021 0.000 0.863 95 T HN 0.251 nan 8.240 nan 0.000 0.436 96 A N 0.550 123.256 122.820 -0.190 0.000 1.917 96 A HA -0.170 4.150 4.320 0.001 0.000 0.219 96 A C 2.144 179.689 177.584 -0.065 0.000 1.182 96 A CA 1.830 53.786 52.037 -0.134 0.000 0.633 96 A CB -0.970 17.961 19.000 -0.114 0.000 0.819 96 A HN 0.589 nan 8.150 nan 0.000 0.448 97 Y N -1.351 118.834 120.300 -0.191 0.000 2.337 97 Y HA -0.014 4.536 4.550 0.001 0.000 0.293 97 Y C 1.868 177.619 175.900 -0.248 0.000 1.123 97 Y CA 0.658 58.654 58.100 -0.175 0.000 1.201 97 Y CB -0.599 37.791 38.460 -0.116 0.000 1.011 97 Y HN 0.334 nan 8.280 nan 0.000 0.545 98 F N 0.379 119.982 119.950 -0.578 0.000 2.069 98 F HA -0.275 4.252 4.527 0.001 0.000 0.298 98 F C 1.975 177.474 175.800 -0.502 0.000 1.113 98 F CA 1.930 59.487 58.000 -0.738 0.000 1.214 98 F CB -0.647 37.592 39.000 -1.269 0.000 0.978 98 F HN 0.001 nan 8.300 nan 0.000 0.474 99 L N -0.135 120.877 121.223 -0.352 0.000 2.131 99 L HA -0.221 4.119 4.340 0.001 0.000 0.210 99 L C 2.001 178.690 176.870 -0.301 0.000 1.092 99 L CA 1.674 56.340 54.840 -0.291 0.000 0.759 99 L CB -0.846 41.116 42.059 -0.161 0.000 0.903 99 L HN 0.175 nan 8.230 nan 0.000 0.435 100 D N -0.311 119.922 120.400 -0.278 0.000 2.269 100 D HA -0.128 4.512 4.640 0.001 0.000 0.208 100 D C 1.866 178.045 176.300 -0.202 0.000 0.963 100 D CA 0.819 54.714 54.000 -0.174 0.000 0.864 100 D CB 0.341 41.107 40.800 -0.057 0.000 0.936 100 D HN 0.066 nan 8.370 nan 0.000 0.505 101 L N -0.518 120.460 121.223 -0.408 0.000 2.515 101 L HA 0.166 4.507 4.340 0.001 0.000 0.223 101 L C 2.220 178.910 176.870 -0.299 0.000 1.079 101 L CA 1.082 55.705 54.840 -0.361 0.000 0.857 101 L CB -0.400 41.282 42.059 -0.628 0.000 1.050 101 L HN 0.162 nan 8.230 nan 0.000 0.476 102 T N -5.252 109.023 114.554 -0.465 0.000 3.000 102 T HA 0.169 4.519 4.350 0.001 0.000 0.248 102 T C 0.827 175.386 174.700 -0.235 0.000 1.034 102 T CA -0.091 61.775 62.100 -0.390 0.000 1.060 102 T CB -0.189 68.278 68.868 -0.669 0.000 0.983 102 T HN -0.143 nan 8.240 nan 0.000 0.482 103 V N 3.108 122.893 119.914 -0.216 0.000 2.599 103 V HA 0.172 4.292 4.120 0.001 0.000 0.300 103 V C 0.938 176.979 176.094 -0.088 0.000 1.034 103 V CA 0.167 62.384 62.300 -0.139 0.000 1.115 103 V CB 0.810 32.553 31.823 -0.133 0.000 0.934 103 V HN 0.361 nan 8.190 nan 0.000 0.485 104 K N 2.108 122.469 120.400 -0.066 0.000 2.373 104 K HA 0.179 4.500 4.320 0.001 0.000 0.200 104 K C 0.462 177.052 176.600 -0.016 0.000 1.054 104 K CA -0.010 56.251 56.287 -0.043 0.000 1.065 104 K CB 0.054 32.526 32.500 -0.045 0.000 0.886 104 K HN 0.683 nan 8.250 nan 0.000 0.546 105 c N 4.019 122.615 118.600 -0.007 0.000 2.679 105 c HA 0.029 4.599 4.570 0.001 0.000 0.417 105 c C 1.419 175.534 174.090 0.043 0.000 1.302 105 c CA -0.017 56.335 56.329 0.038 0.000 1.973 105 c CB 0.033 42.592 42.510 0.081 0.000 2.715 105 c HN 0.576 nan 8.230 nan 0.000 0.628 106 D N 2.172 122.600 120.400 0.048 0.000 2.368 106 D HA 0.123 4.763 4.640 0.001 0.000 0.218 106 D C 0.061 176.385 176.300 0.040 0.000 1.112 106 D CA -0.004 54.017 54.000 0.034 0.000 0.834 106 D CB 0.048 40.858 40.800 0.016 0.000 0.953 106 D HN 0.357 nan 8.370 nan 0.000 0.505 107 K N 1.202 121.646 120.400 0.073 0.000 2.118 107 K HA 0.477 4.797 4.320 0.001 0.000 0.254 107 K C -2.597 174.060 176.600 0.094 0.000 0.961 107 K CA -2.159 54.171 56.287 0.072 0.000 0.876 107 K CB 1.239 33.791 32.500 0.087 0.000 1.077 107 K HN -0.135 nan 8.250 nan 0.000 0.440 108 P HA 0.008 nan 4.420 nan 0.000 0.264 108 P C -1.105 176.270 177.300 0.124 0.000 1.193 108 P CA -0.183 62.947 63.100 0.051 0.000 0.763 108 P CB 0.517 32.228 31.700 0.018 0.000 0.810 109 V N 4.871 124.834 119.914 0.083 0.000 2.448 109 V HA 0.400 4.521 4.120 0.001 0.000 0.295 109 V C 0.010 176.119 176.094 0.024 0.000 1.025 109 V CA -0.548 61.807 62.300 0.093 0.000 0.859 109 V CB 2.179 34.006 31.823 0.006 0.000 0.988 109 V HN 0.209 nan 8.190 nan 0.000 0.431 110 V N 5.963 125.897 119.914 0.034 0.000 2.577 110 V HA 0.517 4.637 4.120 0.001 0.000 0.303 110 V C -0.173 175.907 176.094 -0.022 0.000 1.042 110 V CA -0.444 61.849 62.300 -0.011 0.000 0.872 110 V CB 1.970 33.787 31.823 -0.010 0.000 0.998 110 V HN 0.838 nan 8.190 nan 0.000 0.423 111 M N 4.497 124.057 119.600 -0.068 0.000 2.478 111 M HA 0.798 5.278 4.480 0.001 0.000 0.327 111 M C -0.811 175.428 176.300 -0.102 0.000 1.187 111 M CA -0.828 54.423 55.300 -0.081 0.000 1.022 111 M CB 2.149 34.664 32.600 -0.142 0.000 1.629 111 M HN 0.455 nan 8.290 nan 0.000 0.461 112 V N 0.529 120.403 119.914 -0.067 0.000 3.147 112 V HA 0.957 5.077 4.120 0.001 0.000 0.299 112 V C -1.012 175.069 176.094 -0.022 0.000 1.302 112 V CA -0.093 62.164 62.300 -0.071 0.000 1.015 112 V CB 2.416 34.214 31.823 -0.042 0.000 1.086 112 V HN 1.004 nan 8.190 nan 0.000 0.437 113 G N 2.283 111.071 108.800 -0.019 0.000 2.782 113 G HA2 1.001 4.962 3.960 0.001 0.000 0.304 113 G HA3 1.001 4.962 3.960 0.001 0.000 0.304 113 G C -1.147 173.796 174.900 0.071 0.000 1.315 113 G CA -0.166 44.962 45.100 0.047 0.000 0.791 113 G HN 1.813 nan 8.290 nan 0.000 0.519 114 A N -0.904 121.979 122.820 0.105 0.000 2.517 114 A HA 0.595 4.915 4.320 0.001 0.000 0.297 114 A C 0.264 177.922 177.584 0.122 0.000 1.050 114 A CA -0.436 51.667 52.037 0.109 0.000 0.694 114 A CB 1.621 20.674 19.000 0.088 0.000 1.277 114 A HN 0.476 nan 8.150 nan 0.000 0.400 115 M N 0.696 120.371 119.600 0.124 0.000 2.506 115 M HA 0.107 4.587 4.480 0.001 0.000 0.260 115 M C 0.617 176.961 176.300 0.074 0.000 1.104 115 M CA 1.157 56.521 55.300 0.106 0.000 1.112 115 M CB -0.736 31.925 32.600 0.101 0.000 1.401 115 M HN 0.698 nan 8.290 nan 0.000 0.473 116 R N 0.066 120.608 120.500 0.071 0.000 2.711 116 R HA 0.475 4.815 4.340 0.001 0.000 0.284 116 R C -2.471 173.860 176.300 0.052 0.000 0.968 116 R CA -1.879 54.253 56.100 0.054 0.000 0.924 116 R CB 0.395 30.725 30.300 0.050 0.000 1.162 116 R HN -0.096 nan 8.270 nan 0.000 0.465 117 P HA -0.080 nan 4.420 nan 0.000 0.267 117 P C 0.532 177.856 177.300 0.040 0.000 1.200 117 P CA 0.203 63.325 63.100 0.037 0.000 0.772 117 P CB 0.651 32.367 31.700 0.027 0.000 0.855 118 S N 0.142 115.867 115.700 0.042 0.000 2.584 118 S HA -0.112 4.359 4.470 0.001 0.000 0.240 118 S C 1.067 175.689 174.600 0.037 0.000 0.975 118 S CA 1.497 59.724 58.200 0.046 0.000 0.949 118 S CB -1.169 62.061 63.200 0.049 0.000 0.761 118 S HN 0.561 nan 8.310 nan 0.000 0.536 119 T N -0.285 114.288 114.554 0.031 0.000 3.001 119 T HA 0.250 4.600 4.350 0.001 0.000 0.251 119 T C 0.911 175.624 174.700 0.021 0.000 1.040 119 T CA 0.148 62.263 62.100 0.025 0.000 0.985 119 T CB 0.013 68.893 68.868 0.020 0.000 1.011 119 T HN 0.553 nan 8.240 nan 0.000 0.509 120 S N 1.061 116.775 115.700 0.023 0.000 2.681 120 S HA 0.583 5.054 4.470 0.001 0.000 0.270 120 S C 0.202 174.813 174.600 0.019 0.000 1.209 120 S CA -0.915 57.296 58.200 0.019 0.000 0.988 120 S CB 0.377 63.590 63.200 0.021 0.000 1.006 120 S HN 0.276 nan 8.310 nan 0.000 0.558 121 M N 1.950 121.559 119.600 0.015 0.000 2.252 121 M HA 0.096 4.577 4.480 0.001 0.000 0.348 121 M C 0.325 176.633 176.300 0.015 0.000 1.334 121 M CA 0.624 55.930 55.300 0.011 0.000 1.071 121 M CB -0.040 32.565 32.600 0.008 0.000 1.763 121 M HN 0.995 nan 8.290 nan 0.000 0.452 122 S N 1.449 117.156 115.700 0.012 0.000 3.698 122 S HA -0.160 4.311 4.470 0.001 0.000 0.338 122 S C 0.190 174.808 174.600 0.031 0.000 1.089 122 S CA 0.327 58.535 58.200 0.014 0.000 0.991 122 S CB -1.741 61.467 63.200 0.013 0.000 0.909 122 S HN 0.981 nan 8.310 nan 0.000 0.485 123 A N 1.445 124.286 122.820 0.036 0.000 2.561 123 A HA 0.305 4.625 4.320 0.001 0.000 0.234 123 A C 1.287 178.914 177.584 0.072 0.000 1.055 123 A CA 0.533 52.601 52.037 0.052 0.000 0.756 123 A CB 0.230 19.261 19.000 0.050 0.000 0.986 123 A HN 0.577 nan 8.150 nan 0.000 0.505 124 D N 2.117 122.569 120.400 0.087 0.000 2.346 124 D HA 0.006 4.647 4.640 0.001 0.000 0.206 124 D C 1.516 177.895 176.300 0.133 0.000 1.001 124 D CA 0.908 54.980 54.000 0.119 0.000 0.871 124 D CB -0.816 40.055 40.800 0.119 0.000 0.943 124 D HN 0.572 nan 8.370 nan 0.000 0.518 125 G N 2.260 111.124 108.800 0.108 0.000 2.553 125 G HA2 -0.241 3.719 3.960 0.001 0.000 0.218 125 G HA3 -0.241 3.719 3.960 0.001 0.000 0.218 125 G C -0.567 174.407 174.900 0.122 0.000 1.195 125 G CA 0.987 46.148 45.100 0.102 0.000 0.779 125 G HN 0.329 nan 8.290 nan 0.000 0.577 126 P HA -0.133 nan 4.420 nan 0.000 0.214 126 P C 1.627 179.075 177.300 0.247 0.000 1.163 126 P CA 0.834 64.030 63.100 0.159 0.000 0.889 126 P CB -0.152 31.623 31.700 0.126 0.000 0.790 127 F N 0.277 120.264 119.950 0.061 0.000 2.186 127 F HA -0.089 4.438 4.527 0.001 0.000 0.299 127 F C 1.836 177.710 175.800 0.123 0.000 1.090 127 F CA 1.251 59.297 58.000 0.077 0.000 1.307 127 F CB -1.267 37.750 39.000 0.027 0.000 1.019 127 F HN -0.111 nan 8.300 nan 0.000 0.489 128 N N -0.082 118.674 118.700 0.092 0.000 2.043 128 N HA -0.228 4.512 4.740 0.001 0.000 0.193 128 N C 1.788 177.286 175.510 -0.021 0.000 1.037 128 N CA 1.278 54.317 53.050 -0.018 0.000 0.851 128 N CB -0.353 38.152 38.487 0.030 0.000 1.027 128 N HN 0.177 nan 8.380 nan 0.000 0.422 129 L N 0.613 121.865 121.223 0.048 0.000 2.012 129 L HA -0.212 4.129 4.340 0.001 0.000 0.210 129 L C 2.012 178.908 176.870 0.043 0.000 1.073 129 L CA 1.641 56.509 54.840 0.047 0.000 0.748 129 L CB -1.065 41.042 42.059 0.080 0.000 0.891 129 L HN 0.241 nan 8.230 nan 0.000 0.431 130 Y N 0.407 120.692 120.300 -0.025 0.000 2.081 130 Y HA -0.324 4.226 4.550 0.001 0.000 0.280 130 Y C 2.486 178.316 175.900 -0.117 0.000 1.163 130 Y CA 2.318 60.401 58.100 -0.029 0.000 1.135 130 Y CB -0.357 38.140 38.460 0.062 0.000 0.970 130 Y HN 0.349 nan 8.280 nan 0.000 0.498 131 N N 0.366 119.005 118.700 -0.102 0.000 2.166 131 N HA -0.155 4.585 4.740 0.001 0.000 0.186 131 N C 1.922 177.318 175.510 -0.190 0.000 1.019 131 N CA 1.284 54.197 53.050 -0.228 0.000 0.856 131 N CB -0.662 37.612 38.487 -0.355 0.000 0.993 131 N HN 0.555 nan 8.380 nan 0.000 0.426 132 A N 0.575 123.313 122.820 -0.138 0.000 1.902 132 A HA -0.079 4.241 4.320 0.001 0.000 0.217 132 A C 2.488 180.005 177.584 -0.111 0.000 1.181 132 A CA 1.250 53.225 52.037 -0.103 0.000 0.623 132 A CB -0.678 18.283 19.000 -0.065 0.000 0.818 132 A HN 0.106 nan 8.150 nan 0.000 0.443 133 V N -0.549 119.278 119.914 -0.145 0.000 2.358 133 V HA -0.211 3.909 4.120 0.001 0.000 0.246 133 V C 2.553 178.532 176.094 -0.192 0.000 1.047 133 V CA 1.785 63.991 62.300 -0.155 0.000 1.035 133 V CB -0.778 30.941 31.823 -0.172 0.000 0.658 133 V HN 0.357 nan 8.190 nan 0.000 0.452 134 V N 0.095 119.835 119.914 -0.291 0.000 2.282 134 V HA -0.347 3.773 4.120 0.001 0.000 0.249 134 V C 2.606 178.621 176.094 -0.132 0.000 1.057 134 V CA 2.876 65.028 62.300 -0.246 0.000 1.032 134 V CB -0.963 30.695 31.823 -0.275 0.000 0.645 134 V HN 0.625 nan 8.190 nan 0.000 0.447 135 T N 0.002 114.488 114.554 -0.114 0.000 2.708 135 T HA -0.157 4.193 4.350 0.001 0.000 0.266 135 T C 1.992 176.680 174.700 -0.019 0.000 1.037 135 T CA 1.624 63.695 62.100 -0.049 0.000 1.146 135 T CB -0.437 68.402 68.868 -0.048 0.000 0.865 135 T HN 0.593 nan 8.240 nan 0.000 0.435 136 A N 1.192 123.987 122.820 -0.041 0.000 1.972 136 A HA 0.217 4.538 4.320 0.001 0.000 0.219 136 A C 2.466 180.026 177.584 -0.041 0.000 1.169 136 A CA 1.621 53.641 52.037 -0.030 0.000 0.635 136 A CB -0.789 18.191 19.000 -0.033 0.000 0.810 136 A HN 0.502 nan 8.150 nan 0.000 0.446 137 A N -0.892 121.893 122.820 -0.059 0.000 2.167 137 A HA 0.068 4.388 4.320 0.001 0.000 0.214 137 A C 0.884 178.449 177.584 -0.033 0.000 1.151 137 A CA 0.641 52.644 52.037 -0.057 0.000 0.735 137 A CB -0.195 18.759 19.000 -0.077 0.000 0.802 137 A HN 0.440 nan 8.150 nan 0.000 0.467 138 D N -0.041 120.353 120.400 -0.010 0.000 2.225 138 D HA 0.208 4.848 4.640 0.001 0.000 0.248 138 D C 0.616 176.932 176.300 0.027 0.000 1.096 138 D CA -0.221 53.792 54.000 0.021 0.000 0.863 138 D CB 0.984 41.819 40.800 0.059 0.000 1.156 138 D HN 0.190 nan 8.370 nan 0.000 0.450 139 K N 2.344 122.756 120.400 0.020 0.000 2.211 139 K HA -0.065 4.255 4.320 0.001 0.000 0.203 139 K C 1.676 178.277 176.600 0.001 0.000 1.050 139 K CA 0.857 57.147 56.287 0.005 0.000 0.945 139 K CB 0.077 32.579 32.500 0.003 0.000 0.732 139 K HN 0.399 nan 8.250 nan 0.000 0.451 140 A N 1.375 124.218 122.820 0.038 0.000 2.070 140 A HA -0.102 4.219 4.320 0.001 0.000 0.220 140 A C 2.053 179.549 177.584 -0.147 0.000 1.159 140 A CA 1.416 53.460 52.037 0.011 0.000 0.656 140 A CB -0.336 18.761 19.000 0.163 0.000 0.800 140 A HN 0.164 nan 8.150 nan 0.000 0.453 141 S N 0.036 115.710 115.700 -0.043 0.000 2.453 141 S HA 0.274 4.745 4.470 0.001 0.000 0.231 141 S C 1.222 175.736 174.600 -0.144 0.000 1.005 141 S CA 0.355 58.484 58.200 -0.119 0.000 0.949 141 S CB -0.438 62.795 63.200 0.055 0.000 0.774 141 S HN 0.783 nan 8.310 nan 0.000 0.510 142 A N 2.040 124.806 122.820 -0.091 0.000 2.448 142 A HA 0.333 4.653 4.320 0.001 0.000 0.239 142 A C 0.782 178.319 177.584 -0.079 0.000 1.080 142 A CA -0.298 51.702 52.037 -0.063 0.000 0.779 142 A CB -0.124 18.855 19.000 -0.035 0.000 1.026 142 A HN 0.430 nan 8.150 nan 0.000 0.499 143 N N -0.428 118.254 118.700 -0.030 0.000 2.741 143 N HA -0.156 4.584 4.740 0.001 0.000 0.250 143 N C 0.208 175.728 175.510 0.017 0.000 1.115 143 N CA 1.483 54.546 53.050 0.022 0.000 0.724 143 N CB -0.728 37.760 38.487 0.001 0.000 1.090 143 N HN 0.769 nan 8.380 nan 0.000 0.558 144 R N 0.150 120.585 120.500 -0.108 0.000 2.596 144 R HA 0.363 4.704 4.340 0.001 0.000 0.369 144 R C 1.125 177.138 176.300 -0.477 0.000 1.042 144 R CA 0.423 56.393 56.100 -0.218 0.000 1.120 144 R CB 0.797 30.945 30.300 -0.255 0.000 1.353 144 R HN 0.343 nan 8.270 nan 0.000 0.564 145 G N 0.580 109.000 108.800 -0.633 0.000 2.698 145 G HA2 -0.241 3.719 3.960 0.001 0.000 0.225 145 G HA3 -0.241 3.719 3.960 0.001 0.000 0.225 145 G C -0.516 174.209 174.900 -0.291 0.000 1.345 145 G CA -0.813 43.828 45.100 -0.766 0.000 0.871 145 G HN -0.006 nan 8.290 nan 0.000 0.540 146 V N 0.736 120.527 119.914 -0.205 0.000 2.686 146 V HA 0.551 4.671 4.120 0.001 0.000 0.295 146 V C 0.527 176.549 176.094 -0.120 0.000 1.055 146 V CA -0.283 61.941 62.300 -0.127 0.000 1.050 146 V CB 1.205 32.961 31.823 -0.112 0.000 0.984 146 V HN 0.708 nan 8.190 nan 0.000 0.482 147 L N 4.701 125.867 121.223 -0.095 0.000 2.323 147 L HA 0.699 5.040 4.340 0.001 0.000 0.265 147 L C -0.292 176.519 176.870 -0.098 0.000 1.012 147 L CA -0.486 54.303 54.840 -0.085 0.000 0.820 147 L CB 2.146 44.172 42.059 -0.055 0.000 1.334 147 L HN 0.373 nan 8.230 nan 0.000 0.427 148 V N 1.990 121.836 119.914 -0.113 0.000 2.577 148 V HA 0.564 4.685 4.120 0.001 0.000 0.303 148 V C -0.716 175.291 176.094 -0.144 0.000 1.042 148 V CA -0.742 61.459 62.300 -0.164 0.000 0.872 148 V CB 2.297 33.981 31.823 -0.232 0.000 0.998 148 V HN 0.397 nan 8.190 nan 0.000 0.423 149 V N 6.321 126.150 119.914 -0.142 0.000 2.357 149 V HA 0.643 4.763 4.120 0.001 0.000 0.284 149 V C -0.206 175.814 176.094 -0.124 0.000 1.018 149 V CA -0.262 61.964 62.300 -0.123 0.000 0.841 149 V CB 1.487 33.243 31.823 -0.111 0.000 0.991 149 V HN 0.754 nan 8.190 nan 0.000 0.437 150 M N 3.498 123.044 119.600 -0.091 0.000 2.421 150 M HA 0.436 4.916 4.480 0.001 0.000 0.287 150 M C -0.033 176.280 176.300 0.021 0.000 1.183 150 M CA -0.744 54.538 55.300 -0.030 0.000 0.916 150 M CB 1.474 34.076 32.600 0.004 0.000 1.701 150 M HN 0.697 nan 8.290 nan 0.000 0.470 151 N N 2.662 121.391 118.700 0.049 0.000 2.667 151 N HA -0.187 4.553 4.740 0.001 0.000 0.263 151 N C -0.517 175.031 175.510 0.062 0.000 1.038 151 N CA 1.459 54.559 53.050 0.084 0.000 0.749 151 N CB -0.745 37.812 38.487 0.118 0.000 0.892 151 N HN 0.783 nan 8.380 nan 0.000 0.546 152 D N -2.468 117.926 120.400 -0.010 0.000 3.059 152 D HA -0.192 4.449 4.640 0.001 0.000 0.213 152 D C -0.412 175.866 176.300 -0.037 0.000 1.144 152 D CA 1.905 55.885 54.000 -0.033 0.000 0.975 152 D CB -1.601 39.240 40.800 0.069 0.000 1.125 152 D HN 0.598 nan 8.370 nan 0.000 0.412 153 T N -0.155 114.365 114.554 -0.057 0.000 2.841 153 T HA 0.581 4.931 4.350 0.001 0.000 0.283 153 T C 0.211 174.808 174.700 -0.172 0.000 1.000 153 T CA -0.674 61.334 62.100 -0.152 0.000 0.977 153 T CB 2.875 71.674 68.868 -0.113 0.000 0.979 153 T HN -0.154 nan 8.240 nan 0.000 0.446 154 V N 4.484 124.260 119.914 -0.229 0.000 2.364 154 V HA 0.464 4.584 4.120 0.001 0.000 0.272 154 V C -0.286 175.738 176.094 -0.116 0.000 1.036 154 V CA -0.601 61.614 62.300 -0.143 0.000 0.880 154 V CB 0.414 32.174 31.823 -0.104 0.000 0.991 154 V HN 0.672 nan 8.190 nan 0.000 0.460 155 L N 4.254 125.426 121.223 -0.085 0.000 2.333 155 L HA 0.619 4.960 4.340 0.001 0.000 0.269 155 L C -0.177 176.660 176.870 -0.055 0.000 1.010 155 L CA -0.824 53.978 54.840 -0.063 0.000 0.818 155 L CB 2.138 44.169 42.059 -0.046 0.000 1.306 155 L HN 0.778 nan 8.230 nan 0.000 0.430 156 D N 0.125 120.498 120.400 -0.044 0.000 2.225 156 D HA 0.292 4.932 4.640 0.001 0.000 0.249 156 D C 1.151 177.422 176.300 -0.048 0.000 1.052 156 D CA -0.453 53.511 54.000 -0.059 0.000 0.909 156 D CB 1.771 42.535 40.800 -0.060 0.000 1.186 156 D HN 0.569 nan 8.370 nan 0.000 0.431 157 G N 1.335 110.105 108.800 -0.050 0.000 2.450 157 G HA2 -0.332 3.629 3.960 0.001 0.000 0.220 157 G HA3 -0.332 3.629 3.960 0.001 0.000 0.220 157 G C 1.462 176.373 174.900 0.018 0.000 1.130 157 G CA 0.625 45.718 45.100 -0.010 0.000 0.760 157 G HN 0.577 nan 8.290 nan 0.000 0.557 158 R N -0.054 120.449 120.500 0.005 0.000 2.061 158 R HA -0.063 4.278 4.340 0.001 0.000 0.230 158 R C 2.074 178.253 176.300 -0.201 0.000 1.140 158 R CA 1.773 57.770 56.100 -0.172 0.000 0.940 158 R CB -0.361 29.900 30.300 -0.065 0.000 0.839 158 R HN 0.250 nan 8.270 nan 0.000 0.429 159 D N -0.094 120.266 120.400 -0.067 0.000 2.317 159 D HA -0.033 4.607 4.640 0.001 0.000 0.211 159 D C 0.038 176.341 176.300 0.006 0.000 0.966 159 D CA 0.101 54.094 54.000 -0.011 0.000 0.876 159 D CB 0.232 41.075 40.800 0.072 0.000 0.927 159 D HN -0.035 nan 8.370 nan 0.000 0.519 160 V N 0.050 119.969 119.914 0.010 0.000 2.673 160 V HA 0.297 4.417 4.120 0.001 0.000 0.303 160 V C 0.216 176.375 176.094 0.108 0.000 1.046 160 V CA 0.834 63.174 62.300 0.067 0.000 1.126 160 V CB 1.084 32.939 31.823 0.054 0.000 0.934 160 V HN 0.188 nan 8.190 nan 0.000 0.487 161 T N 5.340 119.989 114.554 0.160 0.000 2.821 161 T HA 0.340 4.690 4.350 0.001 0.000 0.306 161 T C -1.030 173.685 174.700 0.025 0.000 1.313 161 T CA -0.799 61.381 62.100 0.133 0.000 1.012 161 T CB 1.506 70.403 68.868 0.049 0.000 1.298 161 T HN 0.849 nan 8.240 nan 0.000 0.502 162 K N 1.682 122.000 120.400 -0.137 0.000 2.285 162 K HA 0.413 4.733 4.320 0.001 0.000 0.286 162 K C 1.176 177.623 176.600 -0.256 0.000 1.072 162 K CA 0.009 55.997 56.287 -0.499 0.000 0.913 162 K CB 0.592 32.798 32.500 -0.491 0.000 1.067 162 K HN 0.740 nan 8.250 nan 0.000 0.479 163 T N 0.218 114.630 114.554 -0.238 0.000 3.015 163 T HA 0.094 4.444 4.350 0.001 0.000 0.250 163 T C 0.512 175.149 174.700 -0.105 0.000 1.057 163 T CA -0.147 61.881 62.100 -0.119 0.000 1.066 163 T CB 0.082 68.906 68.868 -0.073 0.000 0.959 163 T HN 0.458 nan 8.240 nan 0.000 0.488 164 N N 0.877 119.492 118.700 -0.141 0.000 2.225 164 N HA 0.190 4.930 4.740 0.001 0.000 0.298 164 N C 0.940 176.386 175.510 -0.107 0.000 1.076 164 N CA 0.217 53.209 53.050 -0.097 0.000 0.792 164 N CB 2.515 40.961 38.487 -0.068 0.000 1.498 164 N HN 0.201 nan 8.380 nan 0.000 0.474 165 T N -1.340 113.173 114.554 -0.069 0.000 2.788 165 T HA -0.125 4.225 4.350 0.001 0.000 0.268 165 T C 1.419 176.094 174.700 -0.042 0.000 1.044 165 T CA 2.084 64.150 62.100 -0.056 0.000 1.139 165 T CB -0.343 68.502 68.868 -0.038 0.000 0.867 165 T HN 0.668 nan 8.240 nan 0.000 0.454 166 T N -2.836 111.698 114.554 -0.032 0.000 2.986 166 T HA 0.214 4.565 4.350 0.001 0.000 0.264 166 T C 0.205 174.903 174.700 -0.004 0.000 0.964 166 T CA -0.452 61.640 62.100 -0.012 0.000 0.895 166 T CB -0.040 68.825 68.868 -0.005 0.000 1.163 166 T HN 0.175 nan 8.240 nan 0.000 0.517 167 D N 2.906 123.296 120.400 -0.015 0.000 2.458 167 D HA 0.069 4.710 4.640 0.001 0.000 0.243 167 D C 1.887 178.198 176.300 0.018 0.000 1.146 167 D CA 0.167 54.166 54.000 -0.000 0.000 0.877 167 D CB 1.904 42.697 40.800 -0.011 0.000 1.176 167 D HN 0.176 nan 8.370 nan 0.000 0.461 168 V N 2.560 122.501 119.914 0.044 0.000 2.720 168 V HA -0.104 4.016 4.120 0.001 0.000 0.256 168 V C 1.542 177.692 176.094 0.093 0.000 1.082 168 V CA 1.678 64.025 62.300 0.078 0.000 1.101 168 V CB -0.815 31.057 31.823 0.082 0.000 0.693 168 V HN 0.534 nan 8.190 nan 0.000 0.479 169 A N -0.360 122.501 122.820 0.069 0.000 2.415 169 A HA 0.198 4.519 4.320 0.001 0.000 0.248 169 A C 1.980 179.598 177.584 0.057 0.000 1.299 169 A CA 0.778 52.864 52.037 0.081 0.000 0.899 169 A CB -0.692 18.350 19.000 0.070 0.000 0.997 169 A HN 0.490 nan 8.150 nan 0.000 0.506 170 T N -0.536 114.023 114.554 0.008 0.000 2.737 170 T HA -0.101 4.250 4.350 0.001 0.000 0.269 170 T C 0.218 174.806 174.700 -0.186 0.000 1.040 170 T CA 1.097 63.120 62.100 -0.128 0.000 1.142 170 T CB -0.551 68.159 68.868 -0.263 0.000 0.861 170 T HN 0.309 nan 8.240 nan 0.000 0.456 171 F N 2.344 122.304 119.950 0.018 0.000 2.472 171 F HA 0.470 4.997 4.527 0.001 0.000 0.364 171 F C 0.582 176.385 175.800 0.005 0.000 1.090 171 F CA -0.098 57.907 58.000 0.008 0.000 1.188 171 F CB 0.639 39.640 39.000 0.001 0.000 1.105 171 F HN -0.055 nan 8.300 nan 0.000 0.536 172 K N 1.299 121.790 120.400 0.151 0.000 2.502 172 K HA 0.377 4.698 4.320 0.001 0.000 0.257 172 K C -0.949 175.698 176.600 0.077 0.000 0.938 172 K CA -0.912 55.430 56.287 0.092 0.000 0.819 172 K CB 2.140 34.671 32.500 0.052 0.000 1.333 172 K HN 0.260 nan 8.250 nan 0.000 0.434 173 S N 1.931 117.665 115.700 0.056 0.000 2.681 173 S HA 0.018 4.489 4.470 0.001 0.000 0.313 173 S C 1.324 175.947 174.600 0.038 0.000 1.137 173 S CA -0.591 57.639 58.200 0.050 0.000 1.045 173 S CB 0.140 63.368 63.200 0.047 0.000 1.208 173 S HN 0.519 nan 8.310 nan 0.000 0.523 174 V N 1.183 121.110 119.914 0.022 0.000 2.970 174 V HA -0.040 4.080 4.120 0.001 0.000 0.260 174 V C 1.383 177.448 176.094 -0.049 0.000 1.100 174 V CA 1.139 63.435 62.300 -0.006 0.000 1.122 174 V CB -0.406 31.412 31.823 -0.009 0.000 0.721 174 V HN 0.612 nan 8.190 nan 0.000 0.483 175 N N -0.714 117.946 118.700 -0.067 0.000 2.499 175 N HA 0.105 4.846 4.740 0.001 0.000 0.182 175 N C 1.209 176.469 175.510 -0.417 0.000 1.034 175 N CA 1.272 54.172 53.050 -0.250 0.000 0.882 175 N CB 0.196 38.535 38.487 -0.247 0.000 1.125 175 N HN 0.634 nan 8.380 nan 0.000 0.436 176 Y N 0.108 120.411 120.300 0.005 0.000 2.527 176 Y HA 0.394 4.944 4.550 0.001 0.000 0.247 176 Y C 1.161 177.067 175.900 0.011 0.000 1.138 176 Y CA 0.086 58.191 58.100 0.008 0.000 1.228 176 Y CB 0.887 39.349 38.460 0.004 0.000 1.252 176 Y HN 0.012 nan 8.280 nan 0.000 0.531 177 G N 1.204 110.073 108.800 0.115 0.000 2.756 177 G HA2 -0.152 3.808 3.960 0.001 0.000 0.678 177 G HA3 -0.152 3.808 3.960 0.001 0.000 0.678 177 G C -2.840 172.083 174.900 0.039 0.000 1.349 177 G CA -1.131 44.014 45.100 0.075 0.000 0.847 177 G HN -0.025 nan 8.290 nan 0.000 0.548 178 P HA 0.514 nan 4.420 nan 0.000 0.277 178 P C 0.747 177.998 177.300 -0.083 0.000 1.276 178 P CA -0.469 62.559 63.100 -0.121 0.000 0.788 178 P CB 0.646 32.128 31.700 -0.363 0.000 1.114 179 L N -1.484 119.683 121.223 -0.093 0.000 2.445 179 L HA 0.462 4.802 4.340 0.001 0.000 0.207 179 L C 1.244 178.135 176.870 0.035 0.000 1.053 179 L CA 1.278 56.142 54.840 0.039 0.000 0.841 179 L CB -0.910 41.223 42.059 0.124 0.000 1.074 179 L HN 0.640 nan 8.230 nan 0.000 0.479 180 G N -2.847 105.831 108.800 -0.204 0.000 2.660 180 G HA2 0.467 4.428 3.960 0.001 0.000 0.290 180 G HA3 0.467 4.428 3.960 0.001 0.000 0.290 180 G C -2.109 172.477 174.900 -0.523 0.000 1.432 180 G CA -0.313 44.575 45.100 -0.353 0.000 0.807 180 G HN -0.209 nan 8.290 nan 0.000 0.485 181 Y N -0.621 119.533 120.300 -0.244 0.000 2.485 181 Y HA 0.634 5.185 4.550 0.001 0.000 0.345 181 Y C 0.448 176.083 175.900 -0.441 0.000 0.998 181 Y CA -0.772 57.149 58.100 -0.298 0.000 1.059 181 Y CB 2.300 40.597 38.460 -0.271 0.000 1.234 181 Y HN 0.340 nan 8.280 nan 0.000 0.461 182 I N 3.317 123.716 120.570 -0.285 0.000 2.354 182 I HA 0.363 4.534 4.170 0.001 0.000 0.292 182 I C -1.076 174.817 176.117 -0.375 0.000 0.989 182 I CA -0.647 60.481 61.300 -0.287 0.000 1.188 182 I CB 0.931 38.815 38.000 -0.193 0.000 1.342 182 I HN 0.631 nan 8.210 nan 0.000 0.457 183 H N 4.200 123.307 119.070 0.062 0.000 2.609 183 H HA 0.322 4.879 4.556 0.001 0.000 0.344 183 H C -0.351 175.033 175.328 0.093 0.000 1.040 183 H CA -0.860 55.240 56.048 0.086 0.000 1.216 183 H CB 1.074 30.870 29.762 0.056 0.000 1.529 183 H HN 0.589 nan 8.280 nan 0.000 0.519 184 N N 2.211 121.056 118.700 0.242 0.000 2.725 184 N HA -0.198 4.542 4.740 0.001 0.000 0.251 184 N C 0.967 176.585 175.510 0.181 0.000 1.031 184 N CA 0.951 54.122 53.050 0.201 0.000 0.720 184 N CB -0.710 37.867 38.487 0.149 0.000 0.930 184 N HN 1.155 nan 8.380 nan 0.000 0.543 185 G N -0.868 108.051 108.800 0.198 0.000 2.233 185 G HA2 -0.372 3.588 3.960 0.001 0.000 0.270 185 G HA3 -0.372 3.588 3.960 0.001 0.000 0.270 185 G C -0.027 174.909 174.900 0.060 0.000 1.011 185 G CA 1.157 46.343 45.100 0.143 0.000 0.762 185 G HN 0.554 nan 8.290 nan 0.000 0.511 186 K N -0.893 119.540 120.400 0.055 0.000 2.385 186 K HA 0.772 5.092 4.320 0.001 0.000 0.248 186 K C -0.283 176.299 176.600 -0.031 0.000 0.955 186 K CA -0.952 55.351 56.287 0.026 0.000 0.816 186 K CB 2.029 34.567 32.500 0.063 0.000 1.250 186 K HN 0.135 nan 8.250 nan 0.000 0.434 187 I N 1.183 121.703 120.570 -0.083 0.000 2.436 187 I HA 0.149 4.319 4.170 0.001 0.000 0.289 187 I C -1.015 174.992 176.117 -0.183 0.000 1.010 187 I CA -0.705 60.459 61.300 -0.227 0.000 1.098 187 I CB 1.926 39.661 38.000 -0.441 0.000 1.266 187 I HN 0.529 nan 8.210 nan 0.000 0.434 188 D N 5.931 126.245 120.400 -0.144 0.000 2.467 188 D HA 0.211 4.852 4.640 0.001 0.000 0.220 188 D C -1.117 175.131 176.300 -0.086 0.000 1.103 188 D CA -0.210 53.774 54.000 -0.027 0.000 0.886 188 D CB 0.359 41.217 40.800 0.097 0.000 1.025 188 D HN 0.127 nan 8.370 nan 0.000 0.514 189 Y N 2.020 122.339 120.300 0.032 0.000 2.359 189 Y HA 0.216 4.766 4.550 0.001 0.000 0.334 189 Y C 1.448 177.363 175.900 0.026 0.000 1.058 189 Y CA 0.207 58.312 58.100 0.009 0.000 1.244 189 Y CB 1.475 39.932 38.460 -0.005 0.000 1.187 189 Y HN 0.425 nan 8.280 nan 0.000 0.510 190 Q N 2.452 122.367 119.800 0.191 0.000 2.140 190 Q HA 0.263 4.604 4.340 0.001 0.000 0.227 190 Q C -0.117 175.946 176.000 0.105 0.000 0.798 190 Q CA -0.013 55.870 55.803 0.134 0.000 0.987 190 Q CB 1.106 29.915 28.738 0.118 0.000 1.161 190 Q HN 0.485 nan 8.270 nan 0.000 0.480 191 R N -0.468 120.098 120.500 0.112 0.000 2.799 191 R HA 0.590 4.930 4.340 0.001 0.000 0.270 191 R C -0.989 175.330 176.300 0.031 0.000 1.010 191 R CA -0.415 55.723 56.100 0.063 0.000 0.916 191 R CB 1.834 32.170 30.300 0.059 0.000 1.228 191 R HN -0.144 nan 8.270 nan 0.000 0.469 192 T N 1.498 116.049 114.554 -0.004 0.000 2.956 192 T HA 0.537 4.888 4.350 0.001 0.000 0.312 192 T C -2.681 172.001 174.700 -0.030 0.000 1.151 192 T CA -1.345 60.732 62.100 -0.037 0.000 1.024 192 T CB 1.604 70.442 68.868 -0.051 0.000 1.140 192 T HN 0.233 nan 8.240 nan 0.000 0.473 193 P HA 0.411 nan 4.420 nan 0.000 0.271 193 P C -0.103 177.199 177.300 0.004 0.000 1.216 193 P CA -0.357 62.726 63.100 -0.028 0.000 0.771 193 P CB 0.800 32.486 31.700 -0.023 0.000 0.864 194 A N 3.521 126.310 122.820 -0.052 0.000 2.044 194 A HA 0.043 4.364 4.320 0.001 0.000 0.213 194 A C 1.061 178.616 177.584 -0.048 0.000 1.169 194 A CA 0.448 52.452 52.037 -0.054 0.000 0.724 194 A CB -0.077 18.866 19.000 -0.095 0.000 0.840 194 A HN 0.398 nan 8.150 nan 0.000 0.463 195 R N 1.207 121.686 120.500 -0.035 0.000 2.582 195 R HA 0.245 4.586 4.340 0.001 0.000 0.271 195 R C -0.546 175.775 176.300 0.035 0.000 1.078 195 R CA -0.101 55.979 56.100 -0.033 0.000 1.127 195 R CB 0.450 30.747 30.300 -0.005 0.000 1.038 195 R HN 0.347 nan 8.270 nan 0.000 0.500 196 K N 2.273 122.654 120.400 -0.032 0.000 2.270 196 K HA 0.143 4.463 4.320 0.001 0.000 0.276 196 K C -0.089 176.605 176.600 0.156 0.000 1.023 196 K CA -0.133 56.136 56.287 -0.030 0.000 0.955 196 K CB 0.647 33.128 32.500 -0.032 0.000 0.975 196 K HN 0.689 nan 8.250 nan 0.000 0.471 197 H N -1.654 117.469 119.070 0.087 0.000 2.960 197 H HA 0.353 4.910 4.556 0.001 0.000 0.303 197 H C 0.444 175.765 175.328 -0.012 0.000 1.412 197 H CA -0.415 55.659 56.048 0.044 0.000 1.227 197 H CB 0.365 30.134 29.762 0.012 0.000 1.912 197 H HN 0.745 nan 8.280 nan 0.000 0.583 198 T N -1.714 112.921 114.554 0.135 0.000 9.189 198 T HA -0.407 3.944 4.350 0.001 0.000 0.277 198 T C 1.821 176.496 174.700 -0.041 0.000 1.568 198 T CA 2.870 64.994 62.100 0.040 0.000 1.600 198 T CB -2.091 66.860 68.868 0.137 0.000 1.891 198 T HN 1.482 nan 8.240 nan 0.000 0.389 199 S N 1.550 117.226 115.700 -0.039 0.000 2.571 199 S HA -0.064 4.406 4.470 0.001 0.000 0.245 199 S C 1.044 175.588 174.600 -0.093 0.000 0.976 199 S CA 1.603 59.765 58.200 -0.063 0.000 0.954 199 S CB -0.577 62.596 63.200 -0.044 0.000 0.756 199 S HN 0.670 nan 8.310 nan 0.000 0.535 200 D N 1.137 121.465 120.400 -0.119 0.000 2.398 200 D HA 0.176 4.817 4.640 0.001 0.000 0.210 200 D C 0.631 176.888 176.300 -0.071 0.000 1.094 200 D CA 0.443 54.375 54.000 -0.113 0.000 0.839 200 D CB 1.005 41.704 40.800 -0.167 0.000 0.963 200 D HN 0.673 nan 8.370 nan 0.000 0.506 201 T N -2.241 112.226 114.554 -0.144 0.000 2.945 201 T HA 0.480 4.830 4.350 0.001 0.000 0.286 201 T C -2.327 172.068 174.700 -0.508 0.000 1.025 201 T CA -1.841 60.036 62.100 -0.371 0.000 1.039 201 T CB 2.689 71.287 68.868 -0.449 0.000 1.068 201 T HN -0.331 nan 8.240 nan 0.000 0.497 202 P HA 0.238 nan 4.420 nan 0.000 0.249 202 P C -0.579 176.355 177.300 -0.610 0.000 1.229 202 P CA -0.130 62.588 63.100 -0.635 0.000 0.788 202 P CB -0.325 30.998 31.700 -0.627 0.000 1.072 203 F N 0.826 120.626 119.950 -0.250 0.000 2.424 203 F HA 0.378 4.905 4.527 0.001 0.000 0.356 203 F C 0.772 176.464 175.800 -0.181 0.000 1.110 203 F CA -1.011 56.855 58.000 -0.222 0.000 1.161 203 F CB 0.222 39.042 39.000 -0.301 0.000 1.115 203 F HN -0.219 nan 8.300 nan 0.000 0.507 204 D N 2.320 122.739 120.400 0.032 0.000 2.492 204 D HA 0.431 5.071 4.640 0.001 0.000 0.248 204 D C 0.068 176.380 176.300 0.021 0.000 1.101 204 D CA -0.535 53.462 54.000 -0.004 0.000 0.840 204 D CB 1.785 42.572 40.800 -0.021 0.000 1.209 204 D HN 0.304 nan 8.370 nan 0.000 0.524 205 V N 1.516 121.440 119.914 0.016 0.000 3.276 205 V HA 0.178 4.299 4.120 0.001 0.000 0.319 205 V C 1.516 177.641 176.094 0.051 0.000 1.427 205 V CA 0.604 62.938 62.300 0.056 0.000 1.102 205 V CB -0.239 31.653 31.823 0.114 0.000 1.020 205 V HN 0.486 nan 8.190 nan 0.000 0.456 206 S N 1.480 117.195 115.700 0.026 0.000 2.382 206 S HA -0.148 4.322 4.470 0.001 0.000 0.228 206 S C 1.650 176.264 174.600 0.023 0.000 1.027 206 S CA 1.556 59.769 58.200 0.022 0.000 0.991 206 S CB -0.549 62.655 63.200 0.008 0.000 0.823 206 S HN 0.694 nan 8.310 nan 0.000 0.469 207 K N 0.238 120.651 120.400 0.022 0.000 2.417 207 K HA 0.331 4.652 4.320 0.001 0.000 0.196 207 K C -0.863 175.753 176.600 0.025 0.000 1.023 207 K CA -0.247 56.052 56.287 0.020 0.000 1.122 207 K CB 0.104 32.612 32.500 0.015 0.000 0.850 207 K HN 0.227 nan 8.250 nan 0.000 0.521 208 L N 0.536 121.781 121.223 0.037 0.000 2.322 208 L HA 0.237 4.577 4.340 0.001 0.000 0.279 208 L C 0.323 177.215 176.870 0.037 0.000 1.036 208 L CA 0.063 54.927 54.840 0.040 0.000 0.807 208 L CB 1.469 43.564 42.059 0.060 0.000 1.226 208 L HN 0.060 nan 8.230 nan 0.000 0.433 209 N N 0.717 119.431 118.700 0.023 0.000 2.171 209 N HA 0.213 4.953 4.740 0.001 0.000 0.212 209 N C -0.507 175.004 175.510 0.002 0.000 1.184 209 N CA -0.129 52.928 53.050 0.013 0.000 0.888 209 N CB 1.120 39.609 38.487 0.004 0.000 1.038 209 N HN 0.582 nan 8.380 nan 0.000 0.517 210 E N 0.422 120.626 120.200 0.007 0.000 2.392 210 E HA 0.354 4.704 4.350 0.001 0.000 0.279 210 E C -1.872 174.733 176.600 0.008 0.000 0.964 210 E CA -0.688 55.706 56.400 -0.010 0.000 0.777 210 E CB 1.522 31.210 29.700 -0.020 0.000 1.249 210 E HN -0.177 nan 8.360 nan 0.000 0.449 211 L N 2.525 123.744 121.223 -0.006 0.000 2.333 211 L HA 0.569 4.909 4.340 0.001 0.000 0.269 211 L C -2.260 174.602 176.870 -0.014 0.000 1.010 211 L CA -2.348 52.503 54.840 0.018 0.000 0.818 211 L CB 0.607 42.693 42.059 0.045 0.000 1.306 211 L HN 0.495 nan 8.230 nan 0.000 0.430 212 P HA 0.051 nan 4.420 nan 0.000 0.265 212 P C -0.820 176.450 177.300 -0.050 0.000 1.187 212 P CA 0.033 63.123 63.100 -0.018 0.000 0.766 212 P CB 0.280 31.993 31.700 0.022 0.000 0.820 213 K N 1.740 122.054 120.400 -0.143 0.000 2.349 213 K HA 0.331 4.652 4.320 0.001 0.000 0.289 213 K C -0.700 175.902 176.600 0.003 0.000 1.064 213 K CA -0.365 55.758 56.287 -0.273 0.000 0.947 213 K CB 0.472 32.456 32.500 -0.860 0.000 1.007 213 K HN 0.180 nan 8.250 nan 0.000 0.478 214 V N 2.217 122.236 119.914 0.176 0.000 2.531 214 V HA 0.493 4.613 4.120 0.001 0.000 0.301 214 V C 0.339 176.616 176.094 0.306 0.000 1.034 214 V CA -0.907 61.556 62.300 0.271 0.000 0.865 214 V CB 1.863 33.792 31.823 0.177 0.000 0.995 214 V HN 0.938 nan 8.190 nan 0.000 0.424 215 G N 3.674 112.611 108.800 0.228 0.000 2.568 215 G HA2 0.852 4.813 3.960 0.001 0.000 0.313 215 G HA3 0.852 4.813 3.960 0.001 0.000 0.313 215 G C -1.256 173.660 174.900 0.025 0.000 1.227 215 G CA -0.729 44.397 45.100 0.044 0.000 0.979 215 G HN 0.583 nan 8.290 nan 0.000 0.486 216 I N 0.366 120.943 120.570 0.011 0.000 2.465 216 I HA 0.453 4.624 4.170 0.001 0.000 0.291 216 I C -0.177 175.958 176.117 0.031 0.000 1.014 216 I CA -1.142 60.179 61.300 0.036 0.000 1.093 216 I CB 2.221 40.265 38.000 0.073 0.000 1.267 216 I HN 0.381 nan 8.210 nan 0.000 0.431 217 V N 2.963 122.901 119.914 0.040 0.000 2.628 217 V HA 0.523 4.643 4.120 0.001 0.000 0.306 217 V C -1.232 174.951 176.094 0.149 0.000 1.045 217 V CA -0.745 61.599 62.300 0.073 0.000 0.905 217 V CB 1.722 33.559 31.823 0.023 0.000 0.997 217 V HN 0.579 nan 8.190 nan 0.000 0.436 218 Y N 3.326 123.666 120.300 0.067 0.000 2.334 218 Y HA 0.588 5.138 4.550 0.000 0.000 0.328 218 Y C 0.289 176.299 175.900 0.182 0.000 1.130 218 Y CA -0.267 57.905 58.100 0.120 0.000 1.163 218 Y CB 1.739 40.274 38.460 0.125 0.000 1.207 218 Y HN 0.900 nan 8.280 nan 0.000 0.471 219 N N 3.436 122.089 118.700 -0.078 0.000 2.417 219 N HA 0.544 5.285 4.740 0.001 0.000 0.300 219 N C -1.709 173.838 175.510 0.061 0.000 1.102 219 N CA -0.345 52.657 53.050 -0.080 0.000 0.886 219 N CB 1.585 39.994 38.487 -0.129 0.000 1.203 219 N HN 0.519 nan 8.380 nan 0.000 0.496 220 Y N -2.059 118.183 120.300 -0.097 0.000 2.925 220 Y HA 0.653 5.203 4.550 0.000 0.000 0.349 220 Y C -1.304 174.520 175.900 -0.127 0.000 1.342 220 Y CA -1.890 56.166 58.100 -0.073 0.000 1.093 220 Y CB 0.152 38.617 38.460 0.008 0.000 1.571 220 Y HN 0.468 nan 8.280 nan 0.000 0.438 221 A N 1.421 124.286 122.820 0.075 0.000 2.488 221 A HA 0.365 4.686 4.320 0.001 0.000 0.249 221 A C 0.538 177.958 177.584 -0.273 0.000 1.083 221 A CA 0.682 52.684 52.037 -0.058 0.000 0.768 221 A CB -0.999 18.028 19.000 0.045 0.000 1.017 221 A HN 1.149 nan 8.150 nan 0.000 0.496 222 N N -0.951 117.388 118.700 -0.600 0.000 2.776 222 N HA -0.162 4.579 4.740 0.001 0.000 0.250 222 N C 0.124 175.103 175.510 -0.884 0.000 1.112 222 N CA 0.721 53.380 53.050 -0.652 0.000 0.733 222 N CB -1.298 37.087 38.487 -0.170 0.000 1.097 222 N HN 1.274 nan 8.380 nan 0.000 0.558 223 A N -0.001 121.899 122.820 -1.534 0.000 2.511 223 A HA 0.411 4.731 4.320 0.001 0.000 0.242 223 A C 0.760 178.011 177.584 -0.555 0.000 1.069 223 A CA 0.644 51.894 52.037 -1.311 0.000 0.763 223 A CB 0.551 18.649 19.000 -1.503 0.000 1.001 223 A HN 0.445 nan 8.150 nan 0.000 0.498 224 S N 0.323 115.887 115.700 -0.226 0.000 2.580 224 S HA 0.240 4.711 4.470 0.001 0.000 0.274 224 S C 0.841 175.434 174.600 -0.012 0.000 1.329 224 S CA 0.027 58.197 58.200 -0.050 0.000 1.036 224 S CB 0.462 63.673 63.200 0.019 0.000 0.919 224 S HN 0.740 nan 8.310 nan 0.000 0.515 225 D N 3.917 124.334 120.400 0.029 0.000 2.339 225 D HA -0.025 4.616 4.640 0.001 0.000 0.217 225 D C 1.588 177.902 176.300 0.024 0.000 1.050 225 D CA -0.014 54.008 54.000 0.037 0.000 0.856 225 D CB -0.149 40.684 40.800 0.056 0.000 0.922 225 D HN 0.361 nan 8.370 nan 0.000 0.518 226 L N 1.059 122.295 121.223 0.022 0.000 1.971 226 L HA -0.053 4.287 4.340 0.001 0.000 0.215 226 L C -0.333 176.539 176.870 0.004 0.000 1.072 226 L CA 1.766 56.614 54.840 0.015 0.000 0.758 226 L CB -2.130 39.938 42.059 0.017 0.000 0.889 226 L HN 0.080 nan 8.230 nan 0.000 0.433 227 P HA -0.179 nan 4.420 nan 0.000 0.216 227 P C 1.561 178.840 177.300 -0.034 0.000 1.153 227 P CA 2.069 65.161 63.100 -0.014 0.000 0.858 227 P CB -0.045 31.662 31.700 0.012 0.000 0.789 228 A N -0.575 122.236 122.820 -0.016 0.000 1.897 228 A HA -0.173 4.148 4.320 0.001 0.000 0.215 228 A C 2.118 179.691 177.584 -0.018 0.000 1.181 228 A CA 1.541 53.563 52.037 -0.025 0.000 0.620 228 A CB -0.936 18.059 19.000 -0.008 0.000 0.821 228 A HN 0.106 nan 8.150 nan 0.000 0.443 229 K N -0.178 120.221 120.400 -0.001 0.000 2.057 229 K HA -0.073 4.247 4.320 0.001 0.000 0.207 229 K C 2.310 178.910 176.600 -0.002 0.000 1.049 229 K CA 1.102 57.394 56.287 0.008 0.000 0.931 229 K CB -0.322 32.187 32.500 0.016 0.000 0.714 229 K HN 0.439 nan 8.250 nan 0.000 0.440 230 A N 1.452 124.261 122.820 -0.018 0.000 1.883 230 A HA -0.171 4.150 4.320 0.001 0.000 0.217 230 A C 2.124 179.679 177.584 -0.048 0.000 1.186 230 A CA 1.385 53.407 52.037 -0.025 0.000 0.624 230 A CB -0.743 18.235 19.000 -0.036 0.000 0.822 230 A HN 0.173 nan 8.150 nan 0.000 0.444 231 L N -0.600 120.548 121.223 -0.124 0.000 2.046 231 L HA -0.173 4.168 4.340 0.001 0.000 0.208 231 L C 2.546 179.400 176.870 -0.025 0.000 1.077 231 L CA 1.142 55.834 54.840 -0.247 0.000 0.747 231 L CB -0.588 41.238 42.059 -0.388 0.000 0.896 231 L HN 0.262 nan 8.230 nan 0.000 0.432 232 V N -0.183 119.735 119.914 0.007 0.000 2.307 232 V HA -0.316 3.804 4.120 0.001 0.000 0.245 232 V C 2.027 178.167 176.094 0.076 0.000 1.045 232 V CA 2.198 64.535 62.300 0.062 0.000 1.024 232 V CB -0.444 31.408 31.823 0.048 0.000 0.651 232 V HN 0.448 nan 8.190 nan 0.000 0.449 233 D N -0.056 120.377 120.400 0.055 0.000 2.264 233 D HA -0.074 4.566 4.640 0.001 0.000 0.208 233 D C 1.805 178.150 176.300 0.074 0.000 0.966 233 D CA 1.011 55.044 54.000 0.055 0.000 0.864 233 D CB -0.063 40.760 40.800 0.039 0.000 0.933 233 D HN 0.431 nan 8.370 nan 0.000 0.499 234 A N -0.739 122.146 122.820 0.107 0.000 2.278 234 A HA 0.445 4.765 4.320 0.001 0.000 0.212 234 A C 1.694 179.376 177.584 0.164 0.000 1.213 234 A CA 0.713 52.837 52.037 0.146 0.000 0.840 234 A CB -0.496 18.626 19.000 0.202 0.000 0.866 234 A HN 0.335 nan 8.150 nan 0.000 0.489 235 G N -1.981 106.907 108.800 0.147 0.000 2.136 235 G HA2 -0.297 3.664 3.960 0.001 0.000 0.242 235 G HA3 -0.297 3.664 3.960 0.001 0.000 0.242 235 G C -0.031 174.936 174.900 0.112 0.000 0.989 235 G CA 0.116 45.280 45.100 0.106 0.000 0.682 235 G HN 0.390 nan 8.290 nan 0.000 0.522 236 Y N 1.312 121.626 120.300 0.023 0.000 2.702 236 Y HA 0.116 4.667 4.550 0.001 0.000 0.336 236 Y C 1.841 177.761 175.900 0.032 0.000 1.235 236 Y CA 0.724 58.839 58.100 0.024 0.000 1.492 236 Y CB 0.525 38.999 38.460 0.023 0.000 1.308 236 Y HN 0.241 nan 8.280 nan 0.000 0.589 237 D N 1.695 122.136 120.400 0.067 0.000 2.224 237 D HA 0.026 4.666 4.640 0.001 0.000 0.205 237 D C 0.727 177.096 176.300 0.116 0.000 0.965 237 D CA 1.172 55.216 54.000 0.074 0.000 0.852 237 D CB 0.379 41.200 40.800 0.034 0.000 0.947 237 D HN 0.661 nan 8.370 nan 0.000 0.494 238 G N 0.069 108.965 108.800 0.161 0.000 2.718 238 G HA2 0.571 4.532 3.960 0.001 0.000 0.295 238 G HA3 0.571 4.532 3.960 0.001 0.000 0.295 238 G C -1.557 173.435 174.900 0.154 0.000 1.421 238 G CA -0.590 44.596 45.100 0.144 0.000 0.902 238 G HN -0.025 nan 8.290 nan 0.000 0.501 239 I N 0.549 121.171 120.570 0.087 0.000 2.533 239 I HA 0.402 4.572 4.170 0.001 0.000 0.290 239 I C -0.405 175.715 176.117 0.006 0.000 1.056 239 I CA -0.995 60.331 61.300 0.042 0.000 1.057 239 I CB 2.578 40.578 38.000 -0.001 0.000 1.240 239 I HN 0.214 nan 8.210 nan 0.000 0.423 240 V N 4.441 124.366 119.914 0.018 0.000 2.427 240 V HA 0.338 4.459 4.120 0.001 0.000 0.286 240 V C 0.212 176.282 176.094 -0.040 0.000 1.034 240 V CA -0.457 61.840 62.300 -0.005 0.000 0.893 240 V CB 1.670 33.529 31.823 0.060 0.000 0.982 240 V HN 0.759 nan 8.190 nan 0.000 0.452 241 S N 4.401 120.037 115.700 -0.107 0.000 2.430 241 S HA 0.588 5.058 4.470 0.001 0.000 0.289 241 S C 0.270 174.811 174.600 -0.099 0.000 1.143 241 S CA -0.409 57.715 58.200 -0.126 0.000 1.067 241 S CB 0.736 63.794 63.200 -0.237 0.000 0.964 241 S HN 1.051 nan 8.310 nan 0.000 0.485 242 A N 5.114 127.896 122.820 -0.064 0.000 2.671 242 A HA 0.585 4.906 4.320 0.001 0.000 0.306 242 A C 0.912 178.367 177.584 -0.216 0.000 1.473 242 A CA -0.216 51.760 52.037 -0.101 0.000 1.155 242 A CB -0.737 18.242 19.000 -0.034 0.000 1.123 242 A HN 0.976 nan 8.150 nan 0.000 0.545 243 G N 0.520 109.212 108.800 -0.179 0.000 2.563 243 G HA2 0.509 4.469 3.960 0.001 0.000 0.283 243 G HA3 0.509 4.469 3.960 0.001 0.000 0.283 243 G C 0.182 174.975 174.900 -0.178 0.000 1.309 243 G CA 0.150 45.141 45.100 -0.182 0.000 1.022 243 G HN 1.435 nan 8.290 nan 0.000 0.501 244 V N -1.624 118.213 119.914 -0.127 0.000 2.617 244 V HA 0.819 4.939 4.120 0.001 0.000 0.298 244 V C 1.173 177.233 176.094 -0.057 0.000 1.048 244 V CA 0.313 62.560 62.300 -0.088 0.000 0.964 244 V CB 0.312 32.105 31.823 -0.049 0.000 1.004 244 V HN 2.246 nan 8.190 nan 0.000 0.466 245 G N 3.311 112.087 108.800 -0.042 0.000 2.611 245 G HA2 -0.363 3.597 3.960 0.001 0.000 0.301 245 G HA3 -0.363 3.597 3.960 0.001 0.000 0.301 245 G C 0.369 175.250 174.900 -0.031 0.000 1.233 245 G CA 0.695 45.780 45.100 -0.026 0.000 0.993 245 G HN 1.391 nan 8.290 nan 0.000 0.553 246 N N 2.704 121.391 118.700 -0.021 0.000 3.245 246 N HA 0.432 5.172 4.740 0.001 0.000 0.296 246 N C 1.407 176.897 175.510 -0.034 0.000 1.254 246 N CA 1.474 54.512 53.050 -0.019 0.000 1.190 246 N CB -0.831 37.654 38.487 -0.003 0.000 1.460 246 N HN 2.020 nan 8.380 nan 0.000 0.538 247 G N 1.033 109.798 108.800 -0.059 0.000 2.155 247 G HA2 -0.323 3.637 3.960 0.001 0.000 0.257 247 G HA3 -0.323 3.637 3.960 0.001 0.000 0.257 247 G C 0.428 175.251 174.900 -0.128 0.000 0.983 247 G CA 0.034 45.077 45.100 -0.095 0.000 0.676 247 G HN 0.598 nan 8.290 nan 0.000 0.528 248 N N -0.270 118.374 118.700 -0.092 0.000 2.399 248 N HA 0.583 5.324 4.740 0.001 0.000 0.250 248 N C 0.352 175.783 175.510 -0.131 0.000 1.272 248 N CA 0.080 53.074 53.050 -0.093 0.000 0.928 248 N CB 0.406 38.880 38.487 -0.022 0.000 1.158 248 N HN 0.338 nan 8.380 nan 0.000 0.463 249 L N 1.783 122.924 121.223 -0.136 0.000 2.381 249 L HA 0.322 4.662 4.340 0.001 0.000 0.268 249 L C -0.472 176.422 176.870 0.040 0.000 0.997 249 L CA -1.069 53.696 54.840 -0.124 0.000 0.818 249 L CB 1.483 43.329 42.059 -0.356 0.000 1.310 249 L HN 0.473 nan 8.230 nan 0.000 0.416 250 Y N 1.988 122.243 120.300 -0.076 0.000 2.511 250 Y HA -0.078 4.472 4.550 0.000 0.000 0.332 250 Y C 1.419 177.334 175.900 0.025 0.000 1.177 250 Y CA 0.241 58.309 58.100 -0.053 0.000 1.422 250 Y CB 0.815 39.185 38.460 -0.151 0.000 1.271 250 Y HN 0.623 nan 8.280 nan 0.000 0.550 251 K N 1.809 121.777 120.400 -0.720 0.000 2.052 251 K HA -0.261 4.059 4.320 0.001 0.000 0.215 251 K C 2.038 178.493 176.600 -0.241 0.000 1.053 251 K CA 2.438 58.446 56.287 -0.464 0.000 0.934 251 K CB -0.272 31.862 32.500 -0.611 0.000 0.717 251 K HN 0.774 nan 8.250 nan 0.000 0.450 252 S N -0.180 115.377 115.700 -0.239 0.000 2.368 252 S HA -0.101 4.369 4.470 0.001 0.000 0.225 252 S C 1.865 176.523 174.600 0.096 0.000 1.030 252 S CA 1.310 59.536 58.200 0.044 0.000 0.999 252 S CB -0.088 63.238 63.200 0.210 0.000 0.844 252 S HN 0.196 nan 8.310 nan 0.000 0.459 253 V N 1.075 121.071 119.914 0.138 0.000 2.427 253 V HA -0.105 4.015 4.120 0.001 0.000 0.248 253 V C 1.917 178.065 176.094 0.090 0.000 1.051 253 V CA 1.367 63.715 62.300 0.079 0.000 1.048 253 V CB -0.701 31.144 31.823 0.037 0.000 0.666 253 V HN 0.416 nan 8.190 nan 0.000 0.456 254 F N 1.725 121.635 119.950 -0.067 0.000 2.095 254 F HA -0.201 4.326 4.527 0.001 0.000 0.298 254 F C 2.383 178.161 175.800 -0.037 0.000 1.104 254 F CA 1.914 59.868 58.000 -0.076 0.000 1.232 254 F CB -0.693 38.231 39.000 -0.126 0.000 0.987 254 F HN 0.305 nan 8.300 nan 0.000 0.475 255 D N -0.623 119.896 120.400 0.197 0.000 2.087 255 D HA -0.187 4.453 4.640 0.001 0.000 0.192 255 D C 1.981 178.349 176.300 0.113 0.000 0.993 255 D CA 2.321 56.371 54.000 0.082 0.000 0.828 255 D CB -0.483 40.324 40.800 0.012 0.000 0.968 255 D HN 0.289 nan 8.370 nan 0.000 0.448 256 T N 0.642 115.254 114.554 0.097 0.000 2.746 256 T HA -0.120 4.230 4.350 0.001 0.000 0.267 256 T C 1.845 176.610 174.700 0.108 0.000 1.039 256 T CA 0.738 62.888 62.100 0.083 0.000 1.142 256 T CB -0.201 68.701 68.868 0.057 0.000 0.866 256 T HN 0.060 nan 8.240 nan 0.000 0.444 257 L N 1.064 122.359 121.223 0.119 0.000 2.093 257 L HA 0.169 4.510 4.340 0.001 0.000 0.208 257 L C 2.748 179.809 176.870 0.317 0.000 1.085 257 L CA 1.223 56.140 54.840 0.128 0.000 0.755 257 L CB -1.396 40.628 42.059 -0.060 0.000 0.904 257 L HN 0.235 nan 8.230 nan 0.000 0.435 258 A N -1.355 121.698 122.820 0.387 0.000 1.933 258 A HA -0.249 4.072 4.320 0.001 0.000 0.218 258 A C 2.475 180.187 177.584 0.214 0.000 1.175 258 A CA 2.297 54.550 52.037 0.359 0.000 0.628 258 A CB -0.923 18.243 19.000 0.276 0.000 0.814 258 A HN 0.482 nan 8.150 nan 0.000 0.444 259 T N -1.835 112.816 114.554 0.161 0.000 2.896 259 T HA 0.166 4.517 4.350 0.001 0.000 0.263 259 T C 1.942 176.709 174.700 0.110 0.000 1.050 259 T CA 1.630 63.797 62.100 0.112 0.000 1.140 259 T CB -0.428 68.487 68.868 0.079 0.000 0.877 259 T HN 0.513 nan 8.240 nan 0.000 0.457 260 A N 1.638 124.533 122.820 0.125 0.000 1.902 260 A HA 0.288 4.609 4.320 0.001 0.000 0.217 260 A C 2.853 180.515 177.584 0.130 0.000 1.181 260 A CA 2.017 54.122 52.037 0.114 0.000 0.623 260 A CB -1.511 17.552 19.000 0.106 0.000 0.818 260 A HN 0.821 nan 8.150 nan 0.000 0.443 261 A N -0.655 122.276 122.820 0.185 0.000 1.986 261 A HA -0.179 4.142 4.320 0.001 0.000 0.220 261 A C 1.985 179.637 177.584 0.114 0.000 1.171 261 A CA 2.165 54.316 52.037 0.189 0.000 0.640 261 A CB -0.320 18.851 19.000 0.285 0.000 0.811 261 A HN 0.442 nan 8.150 nan 0.000 0.451 262 K N -0.634 119.822 120.400 0.093 0.000 2.404 262 K HA 0.059 4.379 4.320 0.001 0.000 0.194 262 K C 0.821 177.455 176.600 0.056 0.000 1.023 262 K CA 0.949 57.273 56.287 0.061 0.000 1.094 262 K CB 0.260 32.787 32.500 0.046 0.000 0.841 262 K HN 0.611 nan 8.250 nan 0.000 0.523 263 T N -3.936 110.658 114.554 0.066 0.000 3.182 263 T HA 0.313 4.663 4.350 0.001 0.000 0.277 263 T C 0.892 175.627 174.700 0.059 0.000 1.013 263 T CA -0.055 62.079 62.100 0.056 0.000 0.900 263 T CB 0.906 69.808 68.868 0.056 0.000 1.098 263 T HN 0.105 nan 8.240 nan 0.000 0.543 264 G N 0.873 109.713 108.800 0.066 0.000 2.145 264 G HA2 -0.129 3.832 3.960 0.001 0.000 0.176 264 G HA3 -0.129 3.832 3.960 0.001 0.000 0.176 264 G C -0.111 174.835 174.900 0.077 0.000 1.013 264 G CA -0.263 44.876 45.100 0.066 0.000 0.689 264 G HN 0.647 nan 8.290 nan 0.000 0.506 265 T N 0.926 115.535 114.554 0.091 0.000 2.809 265 T HA 0.714 5.064 4.350 0.001 0.000 0.284 265 T C 0.485 175.250 174.700 0.107 0.000 0.992 265 T CA 0.396 62.556 62.100 0.100 0.000 0.957 265 T CB 1.698 70.628 68.868 0.103 0.000 0.942 265 T HN 1.394 nan 8.240 nan 0.000 0.439 266 A N 3.264 126.146 122.820 0.102 0.000 2.488 266 A HA 0.543 4.863 4.320 0.001 0.000 0.249 266 A C 0.001 177.636 177.584 0.085 0.000 1.083 266 A CA -0.253 51.845 52.037 0.101 0.000 0.768 266 A CB 0.104 19.166 19.000 0.102 0.000 1.017 266 A HN 0.688 nan 8.150 nan 0.000 0.496 267 V N 4.172 124.137 119.914 0.085 0.000 2.444 267 V HA 0.370 4.491 4.120 0.001 0.000 0.294 267 V C -0.341 175.701 176.094 -0.087 0.000 1.022 267 V CA -0.466 61.833 62.300 -0.002 0.000 0.850 267 V CB 1.571 33.401 31.823 0.012 0.000 0.992 267 V HN 0.652 nan 8.190 nan 0.000 0.426 268 V N 6.052 125.876 119.914 -0.150 0.000 2.417 268 V HA 0.499 4.620 4.120 0.001 0.000 0.291 268 V C 0.176 176.123 176.094 -0.245 0.000 1.024 268 V CA -0.784 61.378 62.300 -0.230 0.000 0.861 268 V CB 1.957 33.636 31.823 -0.240 0.000 0.985 268 V HN 0.774 nan 8.190 nan 0.000 0.436 269 R N 2.778 123.118 120.500 -0.266 0.000 2.221 269 R HA 0.578 4.919 4.340 0.001 0.000 0.327 269 R C 0.044 176.256 176.300 -0.146 0.000 1.033 269 R CA -0.004 55.948 56.100 -0.248 0.000 0.887 269 R CB 1.550 31.696 30.300 -0.256 0.000 1.057 269 R HN 0.752 nan 8.270 nan 0.000 0.455 270 S N 1.254 116.889 115.700 -0.108 0.000 2.894 270 S HA 0.588 5.059 4.470 0.001 0.000 0.298 270 S C -0.893 173.669 174.600 -0.062 0.000 1.054 270 S CA -0.557 57.616 58.200 -0.045 0.000 0.903 270 S CB 1.758 64.965 63.200 0.012 0.000 1.356 270 S HN 0.454 nan 8.310 nan 0.000 0.626 271 S N -1.015 114.662 115.700 -0.039 0.000 2.541 271 S HA 0.417 4.887 4.470 0.001 0.000 0.271 271 S C 0.192 174.757 174.600 -0.060 0.000 1.133 271 S CA -0.663 57.498 58.200 -0.065 0.000 0.876 271 S CB 1.255 64.427 63.200 -0.046 0.000 1.105 271 S HN 0.753 nan 8.310 nan 0.000 0.470 272 R N 1.856 122.280 120.500 -0.126 0.000 2.280 272 R HA 0.188 4.528 4.340 0.001 0.000 0.207 272 R C 0.240 176.533 176.300 -0.010 0.000 1.043 272 R CA 0.374 56.421 56.100 -0.089 0.000 1.006 272 R CB -0.839 29.274 30.300 -0.310 0.000 0.885 272 R HN 0.298 nan 8.270 nan 0.000 0.467 273 V N 3.760 123.657 119.914 -0.027 0.000 2.572 273 V HA 0.064 4.185 4.120 0.001 0.000 0.291 273 V C -1.103 174.993 176.094 0.002 0.000 1.039 273 V CA -1.308 60.986 62.300 -0.009 0.000 1.055 273 V CB 1.287 33.099 31.823 -0.018 0.000 0.969 273 V HN 0.204 nan 8.190 nan 0.000 0.482 274 P HA -0.014 nan 4.420 nan 0.000 0.223 274 P C 0.521 177.819 177.300 -0.003 0.000 1.151 274 P CA 0.878 63.982 63.100 0.007 0.000 0.787 274 P CB 0.168 31.871 31.700 0.005 0.000 0.788 275 T N -4.519 110.029 114.554 -0.012 0.000 2.887 275 T HA 0.659 5.009 4.350 0.001 0.000 0.292 275 T C 0.011 174.695 174.700 -0.027 0.000 1.087 275 T CA -0.120 61.965 62.100 -0.025 0.000 1.009 275 T CB 1.944 70.790 68.868 -0.037 0.000 1.203 275 T HN 0.299 nan 8.240 nan 0.000 0.518 276 G N -0.173 108.602 108.800 -0.042 0.000 2.699 276 G HA2 0.460 4.420 3.960 0.001 0.000 0.686 276 G HA3 0.460 4.420 3.960 0.001 0.000 0.686 276 G C -0.261 174.634 174.900 -0.008 0.000 1.301 276 G CA -0.300 44.779 45.100 -0.034 0.000 0.816 276 G HN 1.643 nan 8.290 nan 0.000 0.595 277 A N 0.087 122.910 122.820 0.005 0.000 2.282 277 A HA 0.900 5.221 4.320 0.001 0.000 0.319 277 A C 0.586 178.182 177.584 0.021 0.000 1.121 277 A CA 0.407 52.462 52.037 0.031 0.000 0.836 277 A CB 1.235 20.268 19.000 0.055 0.000 1.146 277 A HN 1.546 nan 8.150 nan 0.000 0.494 278 T N 2.226 116.795 114.554 0.026 0.000 2.762 278 T HA 0.463 4.813 4.350 0.001 0.000 0.303 278 T C 0.418 175.132 174.700 0.022 0.000 0.977 278 T CA 0.082 62.188 62.100 0.010 0.000 0.961 278 T CB -0.038 68.826 68.868 -0.006 0.000 0.944 278 T HN 0.856 nan 8.240 nan 0.000 0.481 279 T N 1.998 116.565 114.554 0.023 0.000 2.909 279 T HA 0.394 4.745 4.350 0.001 0.000 0.289 279 T C 0.115 174.836 174.700 0.035 0.000 1.005 279 T CA -0.965 61.155 62.100 0.034 0.000 1.084 279 T CB 1.086 69.974 68.868 0.033 0.000 0.975 279 T HN 0.533 nan 8.240 nan 0.000 0.509 280 Q N 1.249 121.075 119.800 0.043 0.000 2.337 280 Q HA 0.030 4.370 4.340 0.001 0.000 0.270 280 Q C -0.506 175.523 176.000 0.049 0.000 1.002 280 Q CA -0.097 55.733 55.803 0.046 0.000 0.888 280 Q CB 0.117 28.885 28.738 0.049 0.000 1.222 280 Q HN 0.742 nan 8.270 nan 0.000 0.400 281 D N 2.483 122.919 120.400 0.060 0.000 3.091 281 D HA -0.249 4.392 4.640 0.001 0.000 0.215 281 D C -0.608 175.723 176.300 0.053 0.000 1.214 281 D CA 1.050 55.087 54.000 0.061 0.000 0.870 281 D CB -0.748 40.080 40.800 0.047 0.000 0.874 281 D HN 0.653 nan 8.370 nan 0.000 0.393 282 A N 1.621 124.476 122.820 0.059 0.000 1.730 282 A HA 0.088 4.408 4.320 0.001 0.000 0.160 282 A C 1.702 179.321 177.584 0.059 0.000 1.746 282 A CA -0.207 51.860 52.037 0.049 0.000 1.283 282 A CB 0.422 19.445 19.000 0.038 0.000 0.995 282 A HN 0.116 nan 8.150 nan 0.000 0.764 283 E N 0.107 120.342 120.200 0.058 0.000 2.072 283 E HA 0.093 4.443 4.350 0.001 0.000 0.190 283 E C -0.048 176.620 176.600 0.114 0.000 0.982 283 E CA 1.067 57.507 56.400 0.067 0.000 0.803 283 E CB 0.047 29.772 29.700 0.041 0.000 0.755 283 E HN 0.277 nan 8.360 nan 0.000 0.453 284 V N 1.929 121.922 119.914 0.131 0.000 2.680 284 V HA 0.108 4.228 4.120 0.001 0.000 0.309 284 V C -0.229 176.017 176.094 0.254 0.000 1.052 284 V CA -0.876 61.560 62.300 0.227 0.000 0.908 284 V CB 2.131 34.050 31.823 0.160 0.000 1.001 284 V HN -0.041 nan 8.190 nan 0.000 0.431 285 D N 2.778 123.393 120.400 0.358 0.000 2.608 285 D HA 0.058 4.699 4.640 0.001 0.000 0.224 285 D C 0.962 177.370 176.300 0.181 0.000 1.123 285 D CA -0.001 54.124 54.000 0.208 0.000 1.030 285 D CB 0.392 41.250 40.800 0.096 0.000 1.093 285 D HN 0.518 nan 8.370 nan 0.000 0.497 286 D N 1.841 122.346 120.400 0.175 0.000 2.172 286 D HA -0.221 4.420 4.640 0.001 0.000 0.196 286 D C 1.735 178.051 176.300 0.026 0.000 0.999 286 D CA 1.158 55.251 54.000 0.154 0.000 0.856 286 D CB 0.163 41.055 40.800 0.153 0.000 0.934 286 D HN 0.519 nan 8.370 nan 0.000 0.453 287 A N 0.718 123.535 122.820 -0.005 0.000 1.933 287 A HA -0.185 4.135 4.320 0.001 0.000 0.218 287 A C 2.131 179.644 177.584 -0.119 0.000 1.175 287 A CA 1.452 53.462 52.037 -0.044 0.000 0.628 287 A CB -0.146 18.834 19.000 -0.033 0.000 0.814 287 A HN -0.006 nan 8.150 nan 0.000 0.444 288 K N -1.114 119.155 120.400 -0.218 0.000 2.076 288 K HA 0.034 4.354 4.320 0.001 0.000 0.204 288 K C 1.329 177.666 176.600 -0.439 0.000 1.051 288 K CA 1.229 57.294 56.287 -0.370 0.000 0.949 288 K CB -0.502 31.634 32.500 -0.606 0.000 0.726 288 K HN 0.604 nan 8.250 nan 0.000 0.443 289 Y N -0.480 119.640 120.300 -0.299 0.000 2.511 289 Y HA 0.207 4.758 4.550 0.001 0.000 0.279 289 Y C 1.165 176.710 175.900 -0.592 0.000 1.157 289 Y CA 0.416 58.198 58.100 -0.530 0.000 1.300 289 Y CB 0.126 38.018 38.460 -0.947 0.000 1.052 289 Y HN 0.211 nan 8.280 nan 0.000 0.529 290 G N -0.276 108.379 108.800 -0.242 0.000 2.182 290 G HA2 -0.268 3.692 3.960 0.001 0.000 0.248 290 G HA3 -0.268 3.692 3.960 0.001 0.000 0.248 290 G C -0.302 174.636 174.900 0.063 0.000 1.042 290 G CA -0.332 44.718 45.100 -0.082 0.000 0.775 290 G HN 0.103 nan 8.290 nan 0.000 0.501 291 F N -0.967 119.022 119.950 0.065 0.000 2.450 291 F HA 0.771 5.298 4.527 0.000 0.000 0.328 291 F C 0.685 176.462 175.800 -0.038 0.000 1.068 291 F CA -2.056 55.945 58.000 0.002 0.000 1.007 291 F CB 1.705 40.696 39.000 -0.015 0.000 1.251 291 F HN -0.016 nan 8.300 nan 0.000 0.492 292 V N 1.154 121.125 119.914 0.096 0.000 2.555 292 V HA 0.730 4.850 4.120 0.001 0.000 0.302 292 V C -0.306 175.686 176.094 -0.170 0.000 1.038 292 V CA -1.161 61.086 62.300 -0.088 0.000 0.887 292 V CB 1.468 33.129 31.823 -0.271 0.000 0.991 292 V HN 0.888 nan 8.190 nan 0.000 0.434 293 A N 2.725 125.469 122.820 -0.127 0.000 2.290 293 A HA 0.552 4.872 4.320 0.001 0.000 0.310 293 A C 1.088 178.596 177.584 -0.126 0.000 1.202 293 A CA 0.199 52.177 52.037 -0.098 0.000 0.837 293 A CB 0.903 19.898 19.000 -0.008 0.000 1.139 293 A HN 1.151 nan 8.150 nan 0.000 0.509 294 S N 2.470 118.118 115.700 -0.087 0.000 2.522 294 S HA 0.369 4.840 4.470 0.001 0.000 0.227 294 S C 1.274 176.024 174.600 0.250 0.000 0.986 294 S CA 0.826 59.086 58.200 0.100 0.000 0.929 294 S CB -0.887 62.391 63.200 0.130 0.000 0.769 294 S HN 2.587 nan 8.310 nan 0.000 0.529 295 G N 1.591 110.477 108.800 0.143 0.000 2.539 295 G HA2 -0.353 3.607 3.960 0.001 0.000 0.256 295 G HA3 -0.353 3.607 3.960 0.001 0.000 0.256 295 G C 0.707 175.676 174.900 0.115 0.000 1.233 295 G CA 0.852 46.036 45.100 0.140 0.000 0.936 295 G HN 1.121 nan 8.290 nan 0.000 0.571 296 T N -0.397 114.228 114.554 0.118 0.000 3.163 296 T HA 0.335 4.685 4.350 0.001 0.000 0.260 296 T C 1.383 176.119 174.700 0.061 0.000 1.156 296 T CA 1.026 63.179 62.100 0.089 0.000 1.072 296 T CB -0.304 68.645 68.868 0.135 0.000 0.937 296 T HN 0.669 nan 8.240 nan 0.000 0.528 297 L N 3.642 124.913 121.223 0.080 0.000 2.477 297 L HA 0.261 4.602 4.340 0.001 0.000 0.272 297 L C 0.698 177.611 176.870 0.071 0.000 1.157 297 L CA -0.733 54.137 54.840 0.049 0.000 0.889 297 L CB -0.118 42.012 42.059 0.118 0.000 1.158 297 L HN 0.391 nan 8.230 nan 0.000 0.473 298 N N 4.715 123.439 118.700 0.040 0.000 2.347 298 N HA 0.210 4.950 4.740 0.001 0.000 0.253 298 N C -2.175 173.388 175.510 0.088 0.000 1.274 298 N CA -1.766 51.317 53.050 0.056 0.000 0.941 298 N CB -0.033 38.481 38.487 0.045 0.000 1.200 298 N HN 0.126 nan 8.380 nan 0.000 0.514 299 P HA -0.133 nan 4.420 nan 0.000 0.215 299 P C 1.068 178.451 177.300 0.139 0.000 1.153 299 P CA 1.755 64.920 63.100 0.108 0.000 0.853 299 P CB 0.105 31.868 31.700 0.105 0.000 0.788 300 Q N -0.108 119.774 119.800 0.137 0.000 2.077 300 Q HA -0.176 4.165 4.340 0.001 0.000 0.206 300 Q C 2.046 178.169 176.000 0.205 0.000 0.989 300 Q CA 1.792 57.696 55.803 0.167 0.000 0.853 300 Q CB -0.601 28.228 28.738 0.152 0.000 0.907 300 Q HN 0.297 nan 8.270 nan 0.000 0.418 301 K N -0.439 120.059 120.400 0.164 0.000 2.116 301 K HA 0.094 4.414 4.320 0.001 0.000 0.203 301 K C 2.115 178.871 176.600 0.260 0.000 1.052 301 K CA 0.846 57.243 56.287 0.184 0.000 0.952 301 K CB -0.107 32.358 32.500 -0.059 0.000 0.729 301 K HN 0.167 nan 8.250 nan 0.000 0.446 302 A N 2.102 125.068 122.820 0.243 0.000 1.940 302 A HA -0.210 4.111 4.320 0.001 0.000 0.219 302 A C 2.150 179.943 177.584 0.348 0.000 1.176 302 A CA 1.502 53.766 52.037 0.379 0.000 0.631 302 A CB -0.506 18.712 19.000 0.363 0.000 0.814 302 A HN 0.251 nan 8.150 nan 0.000 0.446 303 R N -0.317 120.342 120.500 0.266 0.000 2.083 303 R HA -0.123 4.218 4.340 0.001 0.000 0.237 303 R C 1.931 178.383 176.300 0.254 0.000 1.137 303 R CA 2.001 58.249 56.100 0.247 0.000 0.951 303 R CB -0.567 29.865 30.300 0.221 0.000 0.851 303 R HN 0.270 nan 8.270 nan 0.000 0.434 304 V N 1.405 121.486 119.914 0.279 0.000 2.255 304 V HA -0.273 3.847 4.120 0.001 0.000 0.247 304 V C 2.353 178.467 176.094 0.033 0.000 1.051 304 V CA 1.868 64.304 62.300 0.226 0.000 1.018 304 V CB -0.617 31.316 31.823 0.182 0.000 0.641 304 V HN 0.377 nan 8.190 nan 0.000 0.445 305 L N -0.542 120.683 121.223 0.003 0.000 2.079 305 L HA -0.142 4.198 4.340 0.001 0.000 0.210 305 L C 2.147 178.945 176.870 -0.119 0.000 1.081 305 L CA 1.843 56.535 54.840 -0.246 0.000 0.752 305 L CB -0.732 41.046 42.059 -0.469 0.000 0.896 305 L HN 0.317 nan 8.230 nan 0.000 0.433 306 L N -0.802 120.525 121.223 0.173 0.000 2.056 306 L HA -0.203 4.138 4.340 0.001 0.000 0.207 306 L C 2.479 179.429 176.870 0.133 0.000 1.078 306 L CA 1.679 56.689 54.840 0.284 0.000 0.749 306 L CB -0.729 41.531 42.059 0.334 0.000 0.901 306 L HN 0.400 nan 8.230 nan 0.000 0.433 307 Q N -0.749 119.114 119.800 0.105 0.000 2.045 307 Q HA -0.235 4.106 4.340 0.001 0.000 0.206 307 Q C 2.258 178.257 176.000 -0.001 0.000 0.991 307 Q CA 2.300 58.150 55.803 0.079 0.000 0.851 307 Q CB -0.300 28.519 28.738 0.134 0.000 0.911 307 Q HN 0.535 nan 8.270 nan 0.000 0.418 308 L N -0.316 120.816 121.223 -0.152 0.000 2.109 308 L HA -0.120 4.221 4.340 0.001 0.000 0.207 308 L C 2.478 179.201 176.870 -0.246 0.000 1.086 308 L CA 0.719 55.348 54.840 -0.352 0.000 0.760 308 L CB -0.539 40.949 42.059 -0.952 0.000 0.910 308 L HN 0.195 nan 8.230 nan 0.000 0.437 309 A N 0.288 123.005 122.820 -0.172 0.000 1.940 309 A HA -0.181 4.140 4.320 0.001 0.000 0.219 309 A C 2.206 179.866 177.584 0.127 0.000 1.176 309 A CA 1.526 53.617 52.037 0.091 0.000 0.631 309 A CB -0.729 18.375 19.000 0.174 0.000 0.814 309 A HN 0.394 nan 8.150 nan 0.000 0.446 310 L N 0.194 121.472 121.223 0.091 0.000 2.465 310 L HA -0.087 4.253 4.340 0.001 0.000 0.224 310 L C 2.596 179.513 176.870 0.078 0.000 1.145 310 L CA 1.327 56.222 54.840 0.092 0.000 0.834 310 L CB -0.520 41.589 42.059 0.084 0.000 0.944 310 L HN 0.653 nan 8.230 nan 0.000 0.451 311 T N -4.311 110.289 114.554 0.077 0.000 3.072 311 T HA -0.074 4.277 4.350 0.001 0.000 0.266 311 T C 1.619 176.373 174.700 0.089 0.000 1.127 311 T CA 0.526 62.672 62.100 0.077 0.000 1.107 311 T CB 0.106 69.023 68.868 0.081 0.000 0.910 311 T HN 0.285 nan 8.240 nan 0.000 0.513 312 Q N 0.336 120.205 119.800 0.115 0.000 2.442 312 Q HA 0.288 4.629 4.340 0.001 0.000 0.228 312 Q C 1.032 177.083 176.000 0.084 0.000 0.902 312 Q CA 0.747 56.609 55.803 0.100 0.000 0.933 312 Q CB 0.786 29.599 28.738 0.125 0.000 1.071 312 Q HN 0.564 nan 8.270 nan 0.000 0.562 313 T N -0.794 113.819 114.554 0.099 0.000 2.802 313 T HA 0.414 4.764 4.350 0.001 0.000 0.311 313 T C -0.993 173.761 174.700 0.091 0.000 1.405 313 T CA -0.510 61.642 62.100 0.087 0.000 1.016 313 T CB 1.593 70.517 68.868 0.093 0.000 1.352 313 T HN -0.078 nan 8.240 nan 0.000 0.498 314 K N 0.799 121.246 120.400 0.078 0.000 2.469 314 K HA 0.212 4.533 4.320 0.001 0.000 0.204 314 K C -0.618 176.028 176.600 0.078 0.000 1.047 314 K CA -0.375 55.959 56.287 0.079 0.000 1.072 314 K CB 0.560 33.099 32.500 0.065 0.000 0.863 314 K HN 0.457 nan 8.250 nan 0.000 0.530 315 D N 1.591 122.038 120.400 0.079 0.000 2.316 315 D HA 0.096 4.737 4.640 0.001 0.000 0.245 315 D C -1.888 174.462 176.300 0.083 0.000 1.171 315 D CA -2.382 51.661 54.000 0.072 0.000 0.856 315 D CB 1.704 42.541 40.800 0.063 0.000 1.090 315 D HN -0.144 nan 8.370 nan 0.000 0.476 316 P HA -0.168 nan 4.420 nan 0.000 0.216 316 P C 1.234 178.582 177.300 0.079 0.000 1.150 316 P CA 1.161 64.308 63.100 0.080 0.000 0.843 316 P CB 0.325 32.067 31.700 0.070 0.000 0.787 317 Q N -0.554 119.286 119.800 0.068 0.000 2.119 317 Q HA -0.148 4.192 4.340 0.001 0.000 0.201 317 Q C 2.240 178.293 176.000 0.088 0.000 0.972 317 Q CA 1.267 57.110 55.803 0.067 0.000 0.847 317 Q CB -0.536 28.231 28.738 0.048 0.000 0.903 317 Q HN 0.508 nan 8.270 nan 0.000 0.433 318 Q N 0.183 120.040 119.800 0.095 0.000 2.079 318 Q HA -0.062 4.278 4.340 0.001 0.000 0.200 318 Q C 2.251 178.353 176.000 0.170 0.000 0.974 318 Q CA 0.770 56.642 55.803 0.116 0.000 0.840 318 Q CB -0.002 28.798 28.738 0.103 0.000 0.898 318 Q HN 0.400 nan 8.270 nan 0.000 0.430 319 I N 0.550 121.229 120.570 0.182 0.000 2.208 319 I HA -0.307 3.863 4.170 0.001 0.000 0.245 319 I C 2.505 178.816 176.117 0.324 0.000 1.097 319 I CA 1.196 62.658 61.300 0.270 0.000 1.363 319 I CB -0.345 37.786 38.000 0.219 0.000 1.051 319 I HN 0.241 nan 8.210 nan 0.000 0.413 320 Q N 1.149 121.064 119.800 0.191 0.000 2.135 320 Q HA -0.252 4.089 4.340 0.001 0.000 0.204 320 Q C 2.147 178.283 176.000 0.226 0.000 0.981 320 Q CA 1.775 57.683 55.803 0.175 0.000 0.856 320 Q CB -0.195 28.599 28.738 0.092 0.000 0.902 320 Q HN 0.458 nan 8.270 nan 0.000 0.425 321 Q N -0.568 119.343 119.800 0.186 0.000 2.084 321 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 321 Q C 2.093 178.217 176.000 0.207 0.000 0.978 321 Q CA 1.498 57.395 55.803 0.156 0.000 0.844 321 Q CB -0.121 28.686 28.738 0.116 0.000 0.898 321 Q HN 0.472 nan 8.270 nan 0.000 0.426 322 I N -0.245 120.510 120.570 0.308 0.000 2.208 322 I HA -0.283 3.887 4.170 0.001 0.000 0.245 322 I C 1.653 177.974 176.117 0.341 0.000 1.097 322 I CA 1.187 62.735 61.300 0.413 0.000 1.363 322 I CB -0.139 38.114 38.000 0.422 0.000 1.051 322 I HN 0.157 nan 8.210 nan 0.000 0.413 323 F N 0.889 120.962 119.950 0.206 0.000 2.365 323 F HA -0.155 4.373 4.527 0.001 0.000 0.300 323 F C 1.952 177.815 175.800 0.105 0.000 1.090 323 F CA 1.017 59.116 58.000 0.164 0.000 1.408 323 F CB -0.493 38.584 39.000 0.129 0.000 1.060 323 F HN 0.157 nan 8.300 nan 0.000 0.534 324 N N -0.678 118.149 118.700 0.212 0.000 2.336 324 N HA 0.011 4.752 4.740 0.001 0.000 0.189 324 N C 1.291 176.787 175.510 -0.023 0.000 1.113 324 N CA 0.411 53.518 53.050 0.096 0.000 0.858 324 N CB 0.183 38.717 38.487 0.078 0.000 0.970 324 N HN 0.435 nan 8.380 nan 0.000 0.471 325 Q N -1.385 118.345 119.800 -0.118 0.000 2.471 325 Q HA 0.193 4.533 4.340 0.001 0.000 0.259 325 Q C -0.308 175.330 176.000 -0.603 0.000 0.850 325 Q CA 0.193 55.749 55.803 -0.410 0.000 0.981 325 Q CB 0.838 29.195 28.738 -0.634 0.000 1.180 325 Q HN 0.195 nan 8.270 nan 0.000 0.571 326 Y N 0.000 120.327 120.300 0.046 0.000 2.660 326 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 326 Y CA 0.000 58.142 58.100 0.069 0.000 1.940 326 Y CB 0.000 38.518 38.460 0.097 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758