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 1p7g_1_R DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIXQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNXAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLXHAADAQV LLALDVWEHA YYLQYKNDRG SYVDNWWNVV NWDDVERRLQ DATA SEQUENCE KALNGQIALK L 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.593 174.600 -0.012 0.000 1.055 12 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 12 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 13 V N 3.153 123.060 119.914 -0.011 0.000 2.419 13 V HA 0.740 4.859 4.120 -0.000 0.000 0.287 13 V C 0.106 176.201 176.094 0.002 0.000 1.017 13 V CA 0.288 62.583 62.300 -0.008 0.000 0.844 13 V CB 1.216 33.028 31.823 -0.019 0.000 1.011 13 V HN 0.632 nan 8.190 nan 0.000 0.429 14 T N 0.626 115.184 114.554 0.007 0.000 2.950 14 T HA 0.777 5.127 4.350 -0.000 0.000 0.288 14 T C -0.346 174.367 174.700 0.022 0.000 1.035 14 T CA -0.716 61.390 62.100 0.011 0.000 1.028 14 T CB 2.169 71.040 68.868 0.004 0.000 1.109 14 T HN 0.596 nan 8.240 nan 0.000 0.514 15 T N 1.584 116.152 114.554 0.024 0.000 3.143 15 T HA 0.383 4.733 4.350 -0.000 0.000 0.312 15 T C -1.114 173.597 174.700 0.019 0.000 0.986 15 T CA -0.879 61.245 62.100 0.040 0.000 1.024 15 T CB 0.570 69.477 68.868 0.064 0.000 1.030 15 T HN 0.597 nan 8.240 nan 0.000 0.448 16 K N 4.495 124.894 120.400 -0.002 0.000 2.412 16 K HA 0.324 4.644 4.320 -0.000 0.000 0.284 16 K C 0.566 177.088 176.600 -0.129 0.000 1.046 16 K CA -0.476 55.760 56.287 -0.086 0.000 0.999 16 K CB 0.446 32.864 32.500 -0.137 0.000 0.941 16 K HN 0.480 nan 8.250 nan 0.000 0.474 17 R N 1.958 122.376 120.500 -0.137 0.000 2.553 17 R HA 0.375 4.715 4.340 -0.000 0.000 0.263 17 R C -0.098 176.032 176.300 -0.284 0.000 1.066 17 R CA -0.625 55.434 56.100 -0.069 0.000 1.135 17 R CB 0.291 30.591 30.300 -0.000 0.000 1.148 17 R HN 0.405 nan 8.270 nan 0.000 0.558 18 Y N -1.075 119.217 120.300 -0.014 0.000 2.487 18 Y HA 0.438 4.987 4.550 -0.000 0.000 0.337 18 Y C 0.387 176.227 175.900 -0.100 0.000 1.076 18 Y CA -0.425 57.650 58.100 -0.042 0.000 1.115 18 Y CB 2.048 40.434 38.460 -0.122 0.000 1.235 18 Y HN 0.386 nan 8.280 nan 0.000 0.468 19 T N 2.271 116.859 114.554 0.057 0.000 2.906 19 T HA 0.394 4.744 4.350 -0.000 0.000 0.295 19 T C -1.337 173.375 174.700 0.020 0.000 1.061 19 T CA -0.787 61.315 62.100 0.003 0.000 1.000 19 T CB 1.783 70.661 68.868 0.016 0.000 1.103 19 T HN 0.428 nan 8.240 nan 0.000 0.486 20 L N 4.745 125.930 121.223 -0.063 0.000 2.360 20 L HA 0.450 4.790 4.340 -0.000 0.000 0.276 20 L C -2.091 174.784 176.870 0.008 0.000 1.121 20 L CA -1.245 53.520 54.840 -0.126 0.000 0.845 20 L CB 0.084 41.977 42.059 -0.276 0.000 1.143 20 L HN 0.384 nan 8.230 nan 0.000 0.452 21 P HA 0.458 nan 4.420 nan 0.000 0.284 21 P C -2.861 174.529 177.300 0.151 0.000 1.258 21 P CA -1.769 61.425 63.100 0.157 0.000 0.824 21 P CB 0.677 32.526 31.700 0.248 0.000 1.038 22 P HA 0.274 nan 4.420 nan 0.000 0.279 22 P C 0.056 177.186 177.300 -0.284 0.000 1.252 22 P CA -0.387 62.676 63.100 -0.061 0.000 0.811 22 P CB 0.531 32.182 31.700 -0.082 0.000 1.035 23 L N 3.134 123.978 121.223 -0.631 0.000 2.476 23 L HA 0.117 4.456 4.340 -0.000 0.000 0.264 23 L C -1.240 175.236 176.870 -0.657 0.000 1.224 23 L CA -1.190 53.139 54.840 -0.852 0.000 0.821 23 L CB -0.083 41.321 42.059 -1.092 0.000 1.101 23 L HN 0.334 nan 8.230 nan 0.000 0.488 24 P HA 0.040 nan 4.420 nan 0.000 0.249 24 P C -1.300 175.680 177.300 -0.532 0.000 1.229 24 P CA 0.666 63.393 63.100 -0.622 0.000 0.788 24 P CB 0.258 31.632 31.700 -0.543 0.000 1.072 25 Y N -3.340 116.854 120.300 -0.176 0.000 2.967 25 Y HA 0.746 5.296 4.550 -0.000 0.000 0.311 25 Y C -0.524 175.230 175.900 -0.243 0.000 1.555 25 Y CA -2.990 55.017 58.100 -0.155 0.000 1.084 25 Y CB -0.174 38.228 38.460 -0.097 0.000 1.508 25 Y HN -0.292 nan 8.280 nan 0.000 0.457 26 A N -0.261 122.638 122.820 0.132 0.000 2.322 26 A HA 0.404 4.723 4.320 -0.000 0.000 0.269 26 A C -0.163 177.434 177.584 0.021 0.000 1.094 26 A CA -0.426 51.601 52.037 -0.017 0.000 0.807 26 A CB -0.348 18.668 19.000 0.028 0.000 1.047 26 A HN 0.769 nan 8.150 nan 0.000 0.487 27 Y N 0.728 121.069 120.300 0.069 0.000 2.365 27 Y HA -0.217 4.332 4.550 -0.000 0.000 0.287 27 Y C 1.736 177.674 175.900 0.063 0.000 1.162 27 Y CA 2.301 60.437 58.100 0.060 0.000 1.260 27 Y CB -0.339 38.147 38.460 0.042 0.000 0.976 27 Y HN 0.860 nan 8.280 nan 0.000 0.548 28 N N -1.376 117.427 118.700 0.172 0.000 2.234 28 N HA 0.275 5.015 4.740 -0.000 0.000 0.227 28 N C 1.072 176.596 175.510 0.024 0.000 1.151 28 N CA 0.515 53.626 53.050 0.101 0.000 0.865 28 N CB -0.165 38.376 38.487 0.089 0.000 1.066 28 N HN 0.064 nan 8.380 nan 0.000 0.515 29 A N 0.311 123.110 122.820 -0.035 0.000 2.015 29 A HA 0.122 4.442 4.320 -0.000 0.000 0.219 29 A C 1.395 178.863 177.584 -0.194 0.000 1.163 29 A CA 0.707 52.661 52.037 -0.139 0.000 0.646 29 A CB -0.324 18.535 19.000 -0.236 0.000 0.806 29 A HN 0.362 nan 8.150 nan 0.000 0.448 30 L N -0.815 120.300 121.223 -0.181 0.000 2.872 30 L HA 0.169 4.508 4.340 -0.000 0.000 0.245 30 L C 1.566 178.467 176.870 0.051 0.000 1.211 30 L CA -0.044 54.756 54.840 -0.067 0.000 1.013 30 L CB 0.159 42.176 42.059 -0.070 0.000 1.326 30 L HN 0.268 nan 8.230 nan 0.000 0.525 31 E N 1.849 122.062 120.200 0.022 0.000 2.197 31 E HA -0.220 4.130 4.350 -0.000 0.000 0.205 31 E C -0.703 175.891 176.600 -0.009 0.000 1.029 31 E CA 2.129 58.547 56.400 0.031 0.000 0.828 31 E CB -0.718 28.989 29.700 0.012 0.000 0.737 31 E HN 0.335 nan 8.360 nan 0.000 0.464 32 P HA -0.143 nan 4.420 nan 0.000 0.208 32 P C 0.954 178.071 177.300 -0.304 0.000 1.195 32 P CA 1.633 64.552 63.100 -0.301 0.000 0.927 32 P CB -0.246 31.138 31.700 -0.526 0.000 0.778 33 Y N -1.594 118.793 120.300 0.146 0.000 2.395 33 Y HA 0.172 4.721 4.550 -0.000 0.000 0.293 33 Y C 1.220 177.357 175.900 0.395 0.000 1.123 33 Y CA 0.435 58.693 58.100 0.263 0.000 1.227 33 Y CB -0.280 38.309 38.460 0.214 0.000 1.012 33 Y HN -0.120 nan 8.280 nan 0.000 0.552 34 I N -0.190 120.628 120.570 0.414 0.000 2.468 34 I HA 0.132 4.302 4.170 -0.000 0.000 0.284 34 I C -0.068 176.227 176.117 0.298 0.000 1.038 34 I CA -0.880 60.687 61.300 0.444 0.000 1.083 34 I CB 1.515 39.806 38.000 0.485 0.000 1.223 34 I HN -0.167 nan 8.210 nan 0.000 0.443 35 S N 4.197 120.058 115.700 0.268 0.000 2.553 35 S HA -0.006 4.464 4.470 -0.000 0.000 0.293 35 S C 1.422 176.139 174.600 0.194 0.000 1.296 35 S CA 0.613 58.923 58.200 0.184 0.000 1.046 35 S CB 0.987 64.284 63.200 0.163 0.000 0.810 35 S HN 0.741 nan 8.310 nan 0.000 0.505 36 A N 3.606 126.513 122.820 0.145 0.000 1.929 36 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 36 A C 2.080 179.746 177.584 0.137 0.000 1.176 36 A CA 1.544 53.674 52.037 0.155 0.000 0.628 36 A CB -0.853 18.218 19.000 0.117 0.000 0.816 36 A HN 1.019 nan 8.150 nan 0.000 0.444 37 E N 0.019 120.285 120.200 0.110 0.000 2.038 37 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 37 E C 0.673 177.354 176.600 0.135 0.000 1.000 37 E CA 0.544 56.997 56.400 0.088 0.000 0.803 37 E CB -0.239 29.508 29.700 0.079 0.000 0.750 37 E HN 0.641 nan 8.360 nan 0.000 0.448 41 L N 0.743 122.018 121.223 0.086 0.000 1.988 41 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 41 L C 2.302 179.332 176.870 0.268 0.000 1.071 41 L CA 1.986 56.879 54.840 0.088 0.000 0.744 41 L CB -0.635 41.502 42.059 0.130 0.000 0.893 41 L HN 0.411 nan 8.230 nan 0.000 0.433 42 H N -1.455 117.842 119.070 0.377 0.000 2.321 42 H HA -0.299 4.257 4.556 -0.000 0.000 0.295 42 H C 2.415 178.104 175.328 0.602 0.000 1.102 42 H CA 2.003 58.357 56.048 0.510 0.000 1.266 42 H CB 0.241 30.384 29.762 0.634 0.000 1.363 42 H HN 0.328 nan 8.280 nan 0.000 0.492 43 H N -0.050 119.312 119.070 0.488 0.000 2.317 43 H HA 0.006 4.561 4.556 -0.000 0.000 0.304 43 H C 2.254 177.681 175.328 0.165 0.000 1.067 43 H CA 1.739 57.962 56.048 0.293 0.000 1.352 43 H CB 0.179 29.896 29.762 -0.073 0.000 1.398 43 H HN 0.389 nan 8.280 nan 0.000 0.510 44 Q N -0.564 119.221 119.800 -0.024 0.000 2.331 44 Q HA -0.017 4.323 4.340 -0.000 0.000 0.203 44 Q C 1.535 177.433 176.000 -0.170 0.000 0.944 44 Q CA 0.623 56.327 55.803 -0.165 0.000 0.892 44 Q CB 0.538 29.194 28.738 -0.137 0.000 0.983 44 Q HN 0.263 nan 8.270 nan 0.000 0.482 45 K N -0.446 119.851 120.400 -0.171 0.000 2.214 45 K HA 0.075 4.395 4.320 -0.000 0.000 0.210 45 K C 1.938 178.324 176.600 -0.358 0.000 1.036 45 K CA 0.686 56.796 56.287 -0.295 0.000 0.958 45 K CB -0.377 31.867 32.500 -0.427 0.000 0.973 45 K HN 0.208 nan 8.250 nan 0.000 0.466 46 H N 0.385 119.354 119.070 -0.169 0.000 2.270 46 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 46 H C 2.238 177.203 175.328 -0.605 0.000 1.077 46 H CA 1.832 57.657 56.048 -0.370 0.000 1.294 46 H CB -0.555 28.998 29.762 -0.347 0.000 1.371 46 H HN 0.453 nan 8.280 nan 0.000 0.491 47 H N 0.401 119.348 119.070 -0.205 0.000 2.353 47 H HA -0.172 4.384 4.556 -0.000 0.000 0.300 47 H C 2.524 177.748 175.328 -0.172 0.000 1.090 47 H CA 1.270 57.224 56.048 -0.157 0.000 1.327 47 H CB 0.387 30.291 29.762 0.237 0.000 1.383 47 H HN 0.165 nan 8.280 nan 0.000 0.508 48 Q N 0.579 120.307 119.800 -0.120 0.000 2.096 48 Q HA -0.094 4.246 4.340 -0.000 0.000 0.204 48 Q C 2.496 178.395 176.000 -0.168 0.000 0.982 48 Q CA 1.867 57.557 55.803 -0.188 0.000 0.850 48 Q CB -0.838 27.778 28.738 -0.204 0.000 0.901 48 Q HN 0.573 nan 8.270 nan 0.000 0.422 49 G N -1.041 107.607 108.800 -0.253 0.000 2.440 49 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 49 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 49 G C 0.865 175.694 174.900 -0.119 0.000 1.154 49 G CA 1.073 46.035 45.100 -0.231 0.000 0.767 49 G HN 0.428 nan 8.290 nan 0.000 0.552 50 Y N 0.550 120.920 120.300 0.116 0.000 2.242 50 Y HA -0.004 4.546 4.550 -0.000 0.000 0.291 50 Y C 2.962 178.864 175.900 0.004 0.000 1.137 50 Y CA -0.005 58.194 58.100 0.164 0.000 1.181 50 Y CB -1.012 37.498 38.460 0.084 0.000 0.989 50 Y HN 0.046 nan 8.280 nan 0.000 0.527 51 V N 0.738 120.688 119.914 0.061 0.000 2.295 51 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 51 V C 2.016 178.049 176.094 -0.101 0.000 1.049 51 V CA 2.042 64.256 62.300 -0.145 0.000 1.024 51 V CB -0.558 31.132 31.823 -0.222 0.000 0.648 51 V HN 0.446 nan 8.190 nan 0.000 0.447 52 N N 0.987 119.625 118.700 -0.103 0.000 2.142 52 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 52 N C 1.945 177.359 175.510 -0.161 0.000 1.023 52 N CA 1.676 54.662 53.050 -0.107 0.000 0.852 52 N CB -0.817 37.607 38.487 -0.105 0.000 0.998 52 N HN 0.512 nan 8.380 nan 0.000 0.424 53 G N 0.814 109.416 108.800 -0.329 0.000 2.440 53 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.218 53 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.218 53 G C 1.683 176.404 174.900 -0.299 0.000 1.154 53 G CA 1.237 45.897 45.100 -0.733 0.000 0.767 53 G HN 0.460 nan 8.290 nan 0.000 0.552 54 A N 1.185 123.947 122.820 -0.098 0.000 1.902 54 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 54 A C 2.272 179.871 177.584 0.024 0.000 1.181 54 A CA 1.836 53.875 52.037 0.003 0.000 0.623 54 A CB -0.395 18.524 19.000 -0.136 0.000 0.818 54 A HN 0.347 nan 8.150 nan 0.000 0.443 55 N N 0.360 119.075 118.700 0.025 0.000 2.270 55 N HA -0.038 4.702 4.740 -0.000 0.000 0.181 55 N C 1.800 177.338 175.510 0.045 0.000 1.016 55 N CA 1.324 54.419 53.050 0.073 0.000 0.870 55 N CB -0.495 38.025 38.487 0.056 0.000 0.979 55 N HN 0.471 nan 8.380 nan 0.000 0.431 56 A N 0.881 123.705 122.820 0.007 0.000 1.930 56 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 56 A C 2.332 179.943 177.584 0.045 0.000 1.175 56 A CA 1.699 53.744 52.037 0.013 0.000 0.627 56 A CB -0.597 18.391 19.000 -0.019 0.000 0.815 56 A HN 0.296 nan 8.150 nan 0.000 0.443 57 A N -0.100 122.759 122.820 0.065 0.000 1.898 57 A HA 0.026 4.345 4.320 -0.000 0.000 0.216 57 A C 2.131 179.769 177.584 0.090 0.000 1.181 57 A CA 1.319 53.408 52.037 0.088 0.000 0.620 57 A CB -0.583 18.487 19.000 0.117 0.000 0.819 57 A HN 0.459 nan 8.150 nan 0.000 0.442 58 L N -0.552 120.731 121.223 0.099 0.000 2.042 58 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 58 L C 2.676 179.603 176.870 0.096 0.000 1.076 58 L CA 1.819 56.727 54.840 0.113 0.000 0.749 58 L CB -0.616 41.528 42.059 0.141 0.000 0.893 58 L HN 0.500 nan 8.230 nan 0.000 0.432 59 E N 1.185 121.432 120.200 0.078 0.000 2.070 59 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 59 E C 2.043 178.690 176.600 0.078 0.000 1.004 59 E CA 1.756 58.196 56.400 0.065 0.000 0.805 59 E CB -0.071 29.658 29.700 0.048 0.000 0.744 59 E HN 0.294 nan 8.360 nan 0.000 0.451 60 K N -0.209 120.239 120.400 0.080 0.000 2.057 60 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 60 K C 2.371 179.055 176.600 0.141 0.000 1.049 60 K CA 1.545 57.887 56.287 0.092 0.000 0.931 60 K CB -0.278 32.263 32.500 0.068 0.000 0.714 60 K HN 0.180 nan 8.250 nan 0.000 0.440 61 L N 0.897 122.206 121.223 0.142 0.000 2.056 61 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 61 L C 2.663 179.660 176.870 0.212 0.000 1.078 61 L CA 1.261 56.227 54.840 0.211 0.000 0.749 61 L CB -0.387 41.771 42.059 0.165 0.000 0.901 61 L HN 0.285 nan 8.230 nan 0.000 0.433 62 E N 0.678 120.957 120.200 0.132 0.000 2.085 62 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 62 E C 2.223 178.865 176.600 0.070 0.000 0.994 62 E CA 1.495 57.946 56.400 0.085 0.000 0.801 62 E CB 0.078 29.816 29.700 0.063 0.000 0.743 62 E HN 0.305 nan 8.360 nan 0.000 0.453 63 K N -0.339 120.117 120.400 0.092 0.000 2.057 63 K HA -0.173 4.146 4.320 -0.000 0.000 0.207 63 K C 2.068 178.727 176.600 0.098 0.000 1.049 63 K CA 1.387 57.722 56.287 0.080 0.000 0.931 63 K CB -0.312 32.240 32.500 0.087 0.000 0.714 63 K HN 0.144 nan 8.250 nan 0.000 0.440 64 F N 1.550 121.513 119.950 0.021 0.000 2.146 64 F HA -0.094 4.432 4.527 -0.000 0.000 0.298 64 F C 1.799 177.611 175.800 0.019 0.000 1.096 64 F CA 1.352 59.364 58.000 0.020 0.000 1.275 64 F CB -0.064 38.950 39.000 0.023 0.000 1.008 64 F HN -0.092 nan 8.300 nan 0.000 0.480 65 R N 0.388 120.705 120.500 -0.304 0.000 2.115 65 R HA -0.045 4.295 4.340 -0.000 0.000 0.226 65 R C 2.088 178.240 176.300 -0.246 0.000 1.100 65 R CA 1.330 57.198 56.100 -0.387 0.000 0.980 65 R CB -0.283 29.946 30.300 -0.119 0.000 0.875 65 R HN 0.286 nan 8.270 nan 0.000 0.445 66 K N -0.620 119.700 120.400 -0.133 0.000 2.366 66 K HA 0.033 4.353 4.320 -0.000 0.000 0.198 66 K C 1.021 177.564 176.600 -0.096 0.000 1.044 66 K CA 0.791 57.027 56.287 -0.085 0.000 0.973 66 K CB 0.407 32.885 32.500 -0.036 0.000 0.767 66 K HN 0.405 nan 8.250 nan 0.000 0.475 67 G N 1.549 110.271 108.800 -0.130 0.000 2.175 67 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.244 67 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.244 67 G C 0.525 175.410 174.900 -0.025 0.000 0.982 67 G CA 0.402 45.443 45.100 -0.098 0.000 0.641 67 G HN 0.434 nan 8.290 nan 0.000 0.527 68 E N 0.080 120.276 120.200 -0.007 0.000 2.265 68 E HA 0.305 4.655 4.350 -0.000 0.000 0.196 68 E C 1.257 177.881 176.600 0.040 0.000 0.996 68 E CA 1.067 57.477 56.400 0.017 0.000 0.832 68 E CB 0.010 29.723 29.700 0.021 0.000 0.756 68 E HN 1.366 nan 8.360 nan 0.000 0.491 69 A N -0.192 122.670 122.820 0.070 0.000 2.540 69 A HA 0.297 4.617 4.320 -0.000 0.000 0.291 69 A C -1.067 176.618 177.584 0.169 0.000 1.083 69 A CA -0.841 51.252 52.037 0.094 0.000 0.650 69 A CB 1.227 20.275 19.000 0.081 0.000 1.292 69 A HN -0.099 nan 8.150 nan 0.000 0.435 70 Q N -0.141 119.747 119.800 0.148 0.000 2.214 70 Q HA 0.765 5.105 4.340 -0.000 0.000 0.168 70 Q C -0.766 175.304 176.000 0.118 0.000 1.047 70 Q CA -0.291 55.620 55.803 0.181 0.000 1.102 70 Q CB 1.111 29.906 28.738 0.094 0.000 1.458 70 Q HN 0.991 nan 8.270 nan 0.000 0.561 71 I N -0.116 120.436 120.570 -0.031 0.000 2.800 71 I HA 0.099 4.269 4.170 -0.000 0.000 0.294 71 I C -1.709 174.310 176.117 -0.164 0.000 1.538 71 I CA -0.388 60.826 61.300 -0.145 0.000 1.010 71 I CB 2.200 39.973 38.000 -0.379 0.000 1.381 71 I HN 0.453 nan 8.210 nan 0.000 0.462 72 D N 6.710 127.044 120.400 -0.110 0.000 2.500 72 D HA 0.143 4.783 4.640 -0.000 0.000 0.219 72 D C 0.941 177.175 176.300 -0.110 0.000 1.137 72 D CA -0.201 53.747 54.000 -0.087 0.000 0.946 72 D CB 0.762 41.535 40.800 -0.045 0.000 1.022 72 D HN 0.529 nan 8.370 nan 0.000 0.518 73 I N 3.795 124.267 120.570 -0.163 0.000 2.145 73 I HA -0.251 3.918 4.170 -0.000 0.000 0.244 73 I C 2.306 178.375 176.117 -0.079 0.000 1.075 73 I CA 1.524 62.728 61.300 -0.161 0.000 1.332 73 I CB -0.098 37.792 38.000 -0.184 0.000 1.033 73 I HN 0.362 nan 8.210 nan 0.000 0.410 74 R N 0.082 120.548 120.500 -0.057 0.000 2.075 74 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 74 R C 2.265 178.554 176.300 -0.018 0.000 1.126 74 R CA 1.500 57.582 56.100 -0.030 0.000 0.963 74 R CB -0.418 29.866 30.300 -0.026 0.000 0.858 74 R HN 0.439 nan 8.270 nan 0.000 0.435 75 A N 0.208 123.015 122.820 -0.022 0.000 1.877 75 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 75 A C 2.254 179.845 177.584 0.011 0.000 1.186 75 A CA 1.610 53.642 52.037 -0.008 0.000 0.620 75 A CB -0.563 18.431 19.000 -0.010 0.000 0.822 75 A HN 0.228 nan 8.150 nan 0.000 0.443 76 V N 0.279 120.195 119.914 0.002 0.000 2.307 76 V HA -0.227 3.892 4.120 -0.000 0.000 0.245 76 V C 2.506 178.628 176.094 0.045 0.000 1.045 76 V CA 1.862 64.178 62.300 0.026 0.000 1.024 76 V CB -0.741 31.082 31.823 -0.001 0.000 0.651 76 V HN 0.558 nan 8.190 nan 0.000 0.449 77 L N -0.762 120.475 121.223 0.023 0.000 2.217 77 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 77 L C 2.702 179.603 176.870 0.052 0.000 1.107 77 L CA 1.266 56.128 54.840 0.037 0.000 0.783 77 L CB -0.564 41.506 42.059 0.019 0.000 0.919 77 L HN 0.255 nan 8.230 nan 0.000 0.442 78 R N -0.065 120.461 120.500 0.044 0.000 2.073 78 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 78 R C 1.881 178.233 176.300 0.088 0.000 1.120 78 R CA 1.175 57.305 56.100 0.051 0.000 0.967 78 R CB -0.116 30.196 30.300 0.019 0.000 0.862 78 R HN 0.300 nan 8.270 nan 0.000 0.436 79 D N 0.843 121.301 120.400 0.097 0.000 2.084 79 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 79 D C 1.849 178.300 176.300 0.252 0.000 0.990 79 D CA 0.862 54.965 54.000 0.172 0.000 0.826 79 D CB -0.326 40.595 40.800 0.201 0.000 0.971 79 D HN 0.015 nan 8.370 nan 0.000 0.453 80 L N 0.932 122.266 121.223 0.185 0.000 1.990 80 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 80 L C 2.344 179.287 176.870 0.122 0.000 1.072 80 L CA 2.040 56.974 54.840 0.155 0.000 0.755 80 L CB -1.121 40.998 42.059 0.099 0.000 0.889 80 L HN -0.033 nan 8.230 nan 0.000 0.432 81 S N -1.352 114.410 115.700 0.103 0.000 2.365 81 S HA -0.298 4.172 4.470 -0.000 0.000 0.225 81 S C 2.051 176.701 174.600 0.084 0.000 1.039 81 S CA 1.733 59.980 58.200 0.080 0.000 1.033 81 S CB -0.806 62.445 63.200 0.085 0.000 0.887 81 S HN 0.544 nan 8.310 nan 0.000 0.447 82 F N 1.618 121.552 119.950 -0.028 0.000 2.046 82 F HA -0.110 4.417 4.527 -0.000 0.000 0.297 82 F C 2.142 177.892 175.800 -0.083 0.000 1.123 82 F CA 2.478 60.428 58.000 -0.083 0.000 1.199 82 F CB -0.882 37.986 39.000 -0.220 0.000 0.972 82 F HN 0.389 nan 8.300 nan 0.000 0.474 83 H N -0.926 118.200 119.070 0.092 0.000 2.428 83 H HA -0.076 4.480 4.556 -0.000 0.000 0.296 83 H C 1.921 177.183 175.328 -0.109 0.000 1.062 83 H CA 1.215 57.261 56.048 -0.003 0.000 1.350 83 H CB -0.242 29.646 29.762 0.210 0.000 1.403 83 H HN 0.322 nan 8.280 nan 0.000 0.533 84 L N 0.946 122.164 121.223 -0.008 0.000 2.017 84 L HA -0.160 4.179 4.340 -0.000 0.000 0.208 84 L C 1.438 178.217 176.870 -0.151 0.000 1.073 84 L CA 1.813 56.579 54.840 -0.124 0.000 0.745 84 L CB -0.525 41.458 42.059 -0.127 0.000 0.894 84 L HN 0.151 nan 8.230 nan 0.000 0.432 85 N N -0.562 118.028 118.700 -0.183 0.000 2.142 85 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 85 N C 1.811 177.057 175.510 -0.441 0.000 1.023 85 N CA 1.244 54.142 53.050 -0.254 0.000 0.852 85 N CB -0.566 37.852 38.487 -0.116 0.000 0.998 85 N HN 0.509 nan 8.380 nan 0.000 0.424 86 G N 0.215 108.631 108.800 -0.640 0.000 2.529 86 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.219 86 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.219 86 G C 1.399 176.008 174.900 -0.486 0.000 1.177 86 G CA 1.606 45.964 45.100 -1.237 0.000 0.773 86 G HN 0.412 nan 8.290 nan 0.000 0.573 87 H N 0.839 119.747 119.070 -0.269 0.000 2.293 87 H HA 0.069 4.625 4.556 -0.000 0.000 0.300 87 H C 2.572 177.852 175.328 -0.079 0.000 1.082 87 H CA 1.627 57.655 56.048 -0.034 0.000 1.308 87 H CB -0.393 29.413 29.762 0.073 0.000 1.375 87 H HN 0.339 nan 8.280 nan 0.000 0.495 88 I N -0.030 120.366 120.570 -0.290 0.000 2.163 88 I HA -0.285 3.884 4.170 -0.000 0.000 0.243 88 I C 2.387 178.278 176.117 -0.377 0.000 1.085 88 I CA 1.275 62.368 61.300 -0.345 0.000 1.347 88 I CB -0.287 37.548 38.000 -0.276 0.000 1.044 88 I HN 0.257 nan 8.210 nan 0.000 0.408 89 L N -0.530 120.378 121.223 -0.525 0.000 2.093 89 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 89 L C 2.562 179.043 176.870 -0.647 0.000 1.085 89 L CA 1.367 55.730 54.840 -0.795 0.000 0.755 89 L CB -0.836 40.307 42.059 -1.526 0.000 0.904 89 L HN 0.294 nan 8.230 nan 0.000 0.435 90 H N -0.963 117.773 119.070 -0.558 0.000 2.363 90 H HA -0.078 4.478 4.556 -0.000 0.000 0.301 90 H C 2.560 177.619 175.328 -0.448 0.000 1.074 90 H CA 1.472 57.173 56.048 -0.579 0.000 1.354 90 H CB -0.030 29.200 29.762 -0.887 0.000 1.397 90 H HN 0.141 nan 8.280 nan 0.000 0.516 91 S N -0.078 115.576 115.700 -0.076 0.000 2.387 91 S HA -0.151 4.318 4.470 -0.000 0.000 0.230 91 S C 2.112 176.754 174.600 0.070 0.000 1.035 91 S CA 1.373 59.664 58.200 0.152 0.000 1.014 91 S CB -0.191 62.995 63.200 -0.024 0.000 0.836 91 S HN 0.328 nan 8.310 nan 0.000 0.466 92 I N -0.263 120.274 120.570 -0.056 0.000 2.400 92 I HA -0.056 4.114 4.170 -0.000 0.000 0.248 92 I C 2.053 178.193 176.117 0.038 0.000 1.109 92 I CA 0.623 61.910 61.300 -0.021 0.000 1.425 92 I CB -0.329 37.626 38.000 -0.075 0.000 1.094 92 I HN 0.184 nan 8.210 nan 0.000 0.425 93 F N 1.638 121.460 119.950 -0.215 0.000 2.063 93 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 93 F C 2.091 177.861 175.800 -0.049 0.000 1.109 93 F CA 1.585 59.474 58.000 -0.186 0.000 1.212 93 F CB -0.688 38.047 39.000 -0.441 0.000 0.973 93 F HN 0.032 nan 8.300 nan 0.000 0.480 94 W N 1.400 122.766 121.300 0.110 0.000 2.329 94 W HA -0.185 4.475 4.660 -0.000 0.000 0.324 94 W C -0.123 176.347 176.519 -0.081 0.000 1.222 94 W CA 0.966 58.291 57.345 -0.034 0.000 1.270 94 W CB -2.342 27.103 29.460 -0.025 0.000 1.167 94 W HN 0.023 nan 8.180 nan 0.000 0.467 95 P HA -0.120 nan 4.420 nan 0.000 0.234 95 P C -0.142 177.172 177.300 0.024 0.000 1.167 95 P CA 1.178 64.308 63.100 0.049 0.000 0.763 95 P CB -0.323 31.397 31.700 0.033 0.000 0.835 99 P HA 0.277 nan 4.420 nan 0.000 0.262 99 P C -2.399 174.889 177.300 -0.019 0.000 1.182 99 P CA -0.105 62.940 63.100 -0.092 0.000 0.761 99 P CB -0.180 31.480 31.700 -0.068 0.000 0.795 100 P HA -0.097 nan 4.420 nan 0.000 0.266 100 P C 1.137 178.461 177.300 0.040 0.000 1.180 100 P CA 1.782 64.919 63.100 0.061 0.000 0.765 100 P CB 0.126 31.936 31.700 0.183 0.000 0.806 101 G N 1.554 110.375 108.800 0.034 0.000 3.400 101 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.209 101 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.209 101 G C 1.227 176.138 174.900 0.019 0.000 1.411 101 G CA 0.505 45.621 45.100 0.027 0.000 0.917 101 G HN 0.617 nan 8.290 nan 0.000 0.570 102 K N 1.426 121.835 120.400 0.016 0.000 2.029 102 K HA 0.312 4.632 4.320 -0.000 0.000 0.205 102 K C 1.655 178.264 176.600 0.014 0.000 1.042 102 K CA 1.128 57.425 56.287 0.016 0.000 0.949 102 K CB -0.396 32.115 32.500 0.019 0.000 0.740 102 K HN 0.605 nan 8.250 nan 0.000 0.442 103 G N -0.093 108.700 108.800 -0.011 0.000 2.537 103 G HA2 0.455 4.415 3.960 -0.000 0.000 0.273 103 G HA3 0.455 4.415 3.960 -0.000 0.000 0.273 103 G C -0.119 174.761 174.900 -0.033 0.000 1.189 103 G CA 0.037 45.107 45.100 -0.050 0.000 0.881 103 G HN 0.637 nan 8.290 nan 0.000 0.535 104 G N -1.458 107.324 108.800 -0.031 0.000 2.631 104 G HA2 0.545 4.505 3.960 -0.000 0.000 0.504 104 G HA3 0.545 4.505 3.960 -0.000 0.000 0.504 104 G C 0.640 175.634 174.900 0.157 0.000 1.306 104 G CA 0.384 45.502 45.100 0.030 0.000 0.897 104 G HN 2.877 nan 8.290 nan 0.000 0.520 105 G N -1.006 107.857 108.800 0.104 0.000 2.796 105 G HA2 0.128 4.087 3.960 -0.000 0.000 0.226 105 G HA3 0.128 4.087 3.960 -0.000 0.000 0.226 105 G C 0.031 174.825 174.900 -0.176 0.000 1.381 105 G CA 0.630 45.729 45.100 -0.003 0.000 0.867 105 G HN 1.226 nan 8.290 nan 0.000 0.552 106 K N 1.506 121.634 120.400 -0.453 0.000 2.154 106 K HA 0.466 4.786 4.320 -0.000 0.000 0.264 106 K C -1.696 174.177 176.600 -1.213 0.000 1.008 106 K CA -0.940 54.717 56.287 -1.051 0.000 0.937 106 K CB 1.139 33.181 32.500 -0.763 0.000 1.002 106 K HN 0.483 nan 8.250 nan 0.000 0.469 107 P HA 0.168 nan 4.420 nan 0.000 0.276 107 P C -0.490 176.426 177.300 -0.641 0.000 1.252 107 P CA -0.333 61.960 63.100 -1.346 0.000 0.802 107 P CB 1.351 32.055 31.700 -1.661 0.000 1.035 108 G N -1.293 107.297 108.800 -0.349 0.000 3.247 108 G HA2 0.584 4.544 3.960 -0.000 0.000 0.199 108 G HA3 0.584 4.544 3.960 -0.000 0.000 0.199 108 G C 0.233 175.059 174.900 -0.124 0.000 1.172 108 G CA -0.115 44.859 45.100 -0.210 0.000 0.844 108 G HN 0.745 nan 8.290 nan 0.000 0.619 109 G N -0.104 108.648 108.800 -0.079 0.000 2.578 109 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.313 109 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.313 109 G C 1.159 176.033 174.900 -0.043 0.000 1.324 109 G CA 0.903 45.975 45.100 -0.047 0.000 0.955 109 G HN 0.674 nan 8.290 nan 0.000 0.541 110 K N -0.764 119.623 120.400 -0.023 0.000 2.155 110 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 110 K C 2.599 179.199 176.600 0.001 0.000 1.052 110 K CA 1.302 57.582 56.287 -0.012 0.000 0.948 110 K CB -0.434 32.061 32.500 -0.009 0.000 0.728 110 K HN 0.430 nan 8.250 nan 0.000 0.448 111 I N 1.383 121.956 120.570 0.006 0.000 2.226 111 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 111 I C 1.964 178.050 176.117 -0.052 0.000 1.100 111 I CA 1.389 62.703 61.300 0.023 0.000 1.374 111 I CB -0.373 37.684 38.000 0.095 0.000 1.057 111 I HN 0.094 nan 8.210 nan 0.000 0.413 112 A N -0.222 122.528 122.820 -0.117 0.000 1.898 112 A HA -0.200 4.119 4.320 -0.000 0.000 0.216 112 A C 2.005 179.539 177.584 -0.082 0.000 1.181 112 A CA 1.983 53.917 52.037 -0.171 0.000 0.620 112 A CB -0.866 18.007 19.000 -0.212 0.000 0.819 112 A HN 0.475 nan 8.150 nan 0.000 0.442 113 D N 0.148 120.516 120.400 -0.052 0.000 2.117 113 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 113 D C 1.946 178.238 176.300 -0.014 0.000 0.987 113 D CA 1.022 55.001 54.000 -0.035 0.000 0.829 113 D CB -0.321 40.460 40.800 -0.032 0.000 0.961 113 D HN 0.435 nan 8.370 nan 0.000 0.460 114 L N 0.345 121.594 121.223 0.043 0.000 2.109 114 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 114 L C 2.499 179.512 176.870 0.239 0.000 1.086 114 L CA 0.470 55.395 54.840 0.141 0.000 0.760 114 L CB -0.205 42.038 42.059 0.307 0.000 0.910 114 L HN 0.011 nan 8.230 nan 0.000 0.437 115 I N 0.305 120.977 120.570 0.169 0.000 2.286 115 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 115 I C 2.058 178.342 176.117 0.279 0.000 1.115 115 I CA 1.119 62.545 61.300 0.211 0.000 1.392 115 I CB -0.308 37.623 38.000 -0.117 0.000 1.065 115 I HN 0.387 nan 8.210 nan 0.000 0.418 116 N N 0.713 119.483 118.700 0.117 0.000 2.331 116 N HA -0.160 4.580 4.740 -0.000 0.000 0.180 116 N C 1.733 177.258 175.510 0.026 0.000 1.019 116 N CA 0.900 54.000 53.050 0.082 0.000 0.881 116 N CB -0.162 38.334 38.487 0.016 0.000 0.972 116 N HN 0.409 nan 8.380 nan 0.000 0.435 117 K N 0.059 120.413 120.400 -0.078 0.000 2.031 117 K HA -0.000 4.319 4.320 -0.000 0.000 0.205 117 K C 1.008 177.389 176.600 -0.365 0.000 1.049 117 K CA 1.024 57.123 56.287 -0.314 0.000 0.939 117 K CB -0.007 32.125 32.500 -0.612 0.000 0.717 117 K HN -0.029 nan 8.250 nan 0.000 0.438 118 F N -0.970 119.015 119.950 0.059 0.000 2.698 118 F HA 0.165 4.692 4.527 -0.000 0.000 0.295 118 F C 0.962 176.538 175.800 -0.373 0.000 1.124 118 F CA 0.232 58.144 58.000 -0.146 0.000 1.426 118 F CB 0.367 39.251 39.000 -0.194 0.000 1.120 118 F HN -0.042 nan 8.300 nan 0.000 0.583 119 F N -1.495 118.599 119.950 0.240 0.000 2.767 119 F HA 0.445 4.971 4.527 -0.000 0.000 0.323 119 F C 1.884 177.762 175.800 0.129 0.000 1.091 119 F CA 0.309 58.437 58.000 0.212 0.000 1.192 119 F CB 0.363 39.545 39.000 0.302 0.000 1.056 119 F HN -0.014 nan 8.300 nan 0.000 0.571 120 G N 0.718 109.652 108.800 0.223 0.000 2.363 120 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.238 120 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.238 120 G C 0.316 175.289 174.900 0.123 0.000 1.062 120 G CA 0.317 45.493 45.100 0.128 0.000 0.629 120 G HN 0.856 nan 8.290 nan 0.000 0.514 121 S N -1.790 114.016 115.700 0.178 0.000 2.615 121 S HA 0.573 5.043 4.470 -0.000 0.000 0.268 121 S C 0.126 174.840 174.600 0.190 0.000 1.146 121 S CA 0.354 58.638 58.200 0.141 0.000 0.818 121 S CB 0.756 64.009 63.200 0.089 0.000 1.111 121 S HN 1.314 nan 8.310 nan 0.000 0.465 122 F N 1.679 121.630 119.950 0.001 0.000 2.325 122 F HA 0.184 4.711 4.527 -0.000 0.000 0.299 122 F C 1.826 177.628 175.800 0.003 0.000 1.090 122 F CA 1.613 59.605 58.000 -0.013 0.000 1.392 122 F CB -0.402 38.505 39.000 -0.155 0.000 1.053 122 F HN 0.720 nan 8.300 nan 0.000 0.521 123 E N 0.539 120.661 120.200 -0.129 0.000 2.047 123 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 123 E C 2.065 178.538 176.600 -0.212 0.000 0.987 123 E CA 1.469 57.727 56.400 -0.236 0.000 0.799 123 E CB -0.349 29.299 29.700 -0.088 0.000 0.752 123 E HN 0.179 nan 8.360 nan 0.000 0.449 124 K N 0.285 120.656 120.400 -0.048 0.000 2.097 124 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 124 K C 1.849 178.466 176.600 0.028 0.000 1.050 124 K CA 0.952 57.258 56.287 0.032 0.000 0.938 124 K CB -0.587 32.001 32.500 0.147 0.000 0.718 124 K HN 0.178 nan 8.250 nan 0.000 0.442 125 F N 1.335 121.196 119.950 -0.148 0.000 2.134 125 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 125 F C 1.922 177.550 175.800 -0.287 0.000 1.097 125 F CA 1.898 59.662 58.000 -0.393 0.000 1.264 125 F CB -0.348 38.337 39.000 -0.525 0.000 1.001 125 F HN 0.024 nan 8.300 nan 0.000 0.479 126 K N 0.337 120.286 120.400 -0.750 0.000 2.103 126 K HA -0.276 4.044 4.320 -0.000 0.000 0.207 126 K C 2.262 178.604 176.600 -0.430 0.000 1.048 126 K CA 1.823 57.555 56.287 -0.924 0.000 0.930 126 K CB -0.345 31.403 32.500 -1.254 0.000 0.716 126 K HN 0.581 nan 8.250 nan 0.000 0.444 127 E N 0.607 120.629 120.200 -0.297 0.000 2.031 127 E HA -0.261 4.088 4.350 -0.000 0.000 0.193 127 E C 1.943 178.506 176.600 -0.061 0.000 0.994 127 E CA 1.544 57.865 56.400 -0.130 0.000 0.800 127 E CB -0.040 29.612 29.700 -0.080 0.000 0.752 127 E HN 0.363 nan 8.360 nan 0.000 0.447 128 E N -0.545 119.625 120.200 -0.051 0.000 2.051 128 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 128 E C 1.893 178.482 176.600 -0.019 0.000 0.991 128 E CA 1.317 57.729 56.400 0.021 0.000 0.799 128 E CB -0.288 29.515 29.700 0.172 0.000 0.748 128 E HN 0.356 nan 8.360 nan 0.000 0.449 129 F N 0.885 120.670 119.950 -0.276 0.000 2.102 129 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 129 F C 2.480 178.261 175.800 -0.032 0.000 1.105 129 F CA 1.726 59.614 58.000 -0.188 0.000 1.239 129 F CB -0.356 38.429 39.000 -0.358 0.000 0.991 129 F HN -0.020 nan 8.300 nan 0.000 0.474 130 S N -0.154 115.726 115.700 0.301 0.000 2.356 130 S HA -0.215 4.255 4.470 -0.000 0.000 0.223 130 S C 1.925 176.540 174.600 0.026 0.000 1.032 130 S CA 1.176 59.522 58.200 0.243 0.000 1.005 130 S CB -0.358 63.008 63.200 0.276 0.000 0.867 130 S HN 0.413 nan 8.310 nan 0.000 0.449 131 Q N 0.812 120.609 119.800 -0.004 0.000 2.124 131 Q HA -0.005 4.335 4.340 -0.000 0.000 0.202 131 Q C 2.436 178.388 176.000 -0.080 0.000 0.977 131 Q CA 1.460 57.242 55.803 -0.035 0.000 0.850 131 Q CB -0.658 28.068 28.738 -0.021 0.000 0.901 131 Q HN 0.573 nan 8.270 nan 0.000 0.429 132 A N 0.623 123.366 122.820 -0.129 0.000 1.930 132 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 132 A C 2.277 179.721 177.584 -0.232 0.000 1.175 132 A CA 1.725 53.653 52.037 -0.182 0.000 0.627 132 A CB -0.526 18.329 19.000 -0.243 0.000 0.815 132 A HN 0.357 nan 8.150 nan 0.000 0.443 133 A N -0.010 122.629 122.820 -0.301 0.000 1.897 133 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 133 A C 2.065 179.540 177.584 -0.183 0.000 1.181 133 A CA 1.609 53.470 52.037 -0.293 0.000 0.620 133 A CB -0.363 18.425 19.000 -0.354 0.000 0.821 133 A HN 0.515 nan 8.150 nan 0.000 0.443 134 K N -0.093 120.227 120.400 -0.133 0.000 2.288 134 K HA 0.013 4.333 4.320 -0.000 0.000 0.201 134 K C 0.373 176.924 176.600 -0.082 0.000 1.048 134 K CA 0.840 57.070 56.287 -0.096 0.000 0.956 134 K CB -0.029 32.434 32.500 -0.060 0.000 0.746 134 K HN 0.354 nan 8.250 nan 0.000 0.461 135 N N 1.069 119.715 118.700 -0.089 0.000 2.279 135 N HA 0.049 4.788 4.740 -0.000 0.000 0.226 135 N C -0.694 174.763 175.510 -0.088 0.000 1.126 135 N CA 0.063 53.068 53.050 -0.076 0.000 0.846 135 N CB 0.876 39.326 38.487 -0.062 0.000 1.050 135 N HN -0.118 nan 8.380 nan 0.000 0.502 136 V N 1.512 121.362 119.914 -0.108 0.000 2.572 136 V HA -0.003 4.117 4.120 -0.000 0.000 0.291 136 V C 0.761 176.785 176.094 -0.117 0.000 1.039 136 V CA -0.236 61.992 62.300 -0.118 0.000 1.055 136 V CB 1.128 32.867 31.823 -0.140 0.000 0.969 136 V HN 0.226 nan 8.190 nan 0.000 0.482 137 E N 4.512 124.642 120.200 -0.116 0.000 2.152 137 E HA 0.502 4.852 4.350 -0.000 0.000 0.285 137 E C 0.683 177.187 176.600 -0.161 0.000 1.043 137 E CA 0.622 56.952 56.400 -0.116 0.000 0.839 137 E CB 0.456 30.098 29.700 -0.096 0.000 1.069 137 E HN 0.955 nan 8.360 nan 0.000 0.399 138 G N 2.461 111.156 108.800 -0.176 0.000 2.498 138 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.251 138 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.251 138 G C -0.142 174.541 174.900 -0.362 0.000 1.170 138 G CA -0.240 44.709 45.100 -0.251 0.000 0.944 138 G HN 1.148 nan 8.290 nan 0.000 0.567 139 V N -1.170 118.395 119.914 -0.583 0.000 2.834 139 V HA 1.030 5.150 4.120 -0.000 0.000 0.313 139 V C 0.985 176.602 176.094 -0.796 0.000 1.060 139 V CA 0.761 62.488 62.300 -0.955 0.000 0.989 139 V CB 0.878 31.551 31.823 -1.917 0.000 1.041 139 V HN 2.902 nan 8.190 nan 0.000 0.459 140 G N 0.967 109.360 108.800 -0.678 0.000 2.398 140 G HA2 0.348 4.308 3.960 -0.000 0.000 0.251 140 G HA3 0.348 4.308 3.960 -0.000 0.000 0.251 140 G C -2.164 172.695 174.900 -0.069 0.000 1.277 140 G CA -0.281 44.794 45.100 -0.042 0.000 0.927 140 G HN 0.970 nan 8.290 nan 0.000 0.477 141 W N -0.667 120.614 121.300 -0.033 0.000 3.040 141 W HA 0.841 5.501 4.660 -0.000 0.000 0.344 141 W C -0.038 176.360 176.519 -0.203 0.000 1.201 141 W CA -0.324 56.956 57.345 -0.108 0.000 1.119 141 W CB 1.799 31.204 29.460 -0.091 0.000 1.478 141 W HN 1.218 nan 8.180 nan 0.000 0.586 142 A N 1.897 124.706 122.820 -0.018 0.000 2.359 142 A HA 0.883 5.203 4.320 -0.000 0.000 0.303 142 A C -1.113 176.361 177.584 -0.183 0.000 1.066 142 A CA -0.730 51.102 52.037 -0.342 0.000 0.730 142 A CB 0.599 19.093 19.000 -0.843 0.000 1.211 142 A HN 0.729 nan 8.150 nan 0.000 0.439 143 I N -0.199 120.348 120.570 -0.039 0.000 2.934 143 I HA 0.841 5.011 4.170 -0.000 0.000 0.306 143 I C -1.392 174.944 176.117 0.365 0.000 1.110 143 I CA -1.288 60.149 61.300 0.229 0.000 1.019 143 I CB 2.056 40.149 38.000 0.155 0.000 1.227 143 I HN 0.501 nan 8.210 nan 0.000 0.434 144 L N 5.847 127.359 121.223 0.482 0.000 2.313 144 L HA 0.802 5.141 4.340 -0.000 0.000 0.283 144 L C -0.553 176.499 176.870 0.303 0.000 1.013 144 L CA -0.383 54.740 54.840 0.472 0.000 0.816 144 L CB 1.563 43.951 42.059 0.547 0.000 1.236 144 L HN 0.669 nan 8.230 nan 0.000 0.419 145 V N 2.493 122.564 119.914 0.262 0.000 3.102 145 V HA 0.588 4.708 4.120 -0.000 0.000 0.312 145 V C -1.536 174.688 176.094 0.217 0.000 1.135 145 V CA -0.899 61.520 62.300 0.198 0.000 1.022 145 V CB 1.708 33.609 31.823 0.130 0.000 1.056 145 V HN 0.730 nan 8.190 nan 0.000 0.436 146 Y N 1.549 121.888 120.300 0.065 0.000 2.342 146 Y HA 0.578 5.127 4.550 -0.000 0.000 0.338 146 Y C 0.185 176.093 175.900 0.013 0.000 0.965 146 Y CA -0.655 57.467 58.100 0.038 0.000 1.159 146 Y CB 1.261 39.748 38.460 0.045 0.000 1.157 146 Y HN 0.914 nan 8.280 nan 0.000 0.486 147 E N 8.836 128.760 120.200 -0.461 0.000 1.996 147 E HA 0.214 4.563 4.350 -0.000 0.000 0.280 147 E C -2.192 174.055 176.600 -0.588 0.000 1.092 147 E CA -2.282 53.895 56.400 -0.372 0.000 0.862 147 E CB 1.457 30.995 29.700 -0.271 0.000 1.066 147 E HN 0.525 nan 8.360 nan 0.000 0.396 148 P HA -0.121 nan 4.420 nan 0.000 0.222 148 P C 1.295 178.518 177.300 -0.128 0.000 1.147 148 P CA 0.336 63.317 63.100 -0.198 0.000 0.790 148 P CB 0.311 32.006 31.700 -0.008 0.000 0.780 149 L N -0.225 120.924 121.223 -0.125 0.000 2.027 149 L HA -0.061 4.279 4.340 -0.000 0.000 0.206 149 L C 1.587 178.413 176.870 -0.074 0.000 1.074 149 L CA 2.088 56.883 54.840 -0.074 0.000 0.745 149 L CB -0.717 41.305 42.059 -0.060 0.000 0.898 149 L HN -0.168 nan 8.230 nan 0.000 0.433 150 E N -0.223 119.907 120.200 -0.117 0.000 2.583 150 E HA 0.118 4.468 4.350 -0.000 0.000 0.213 150 E C -0.531 176.005 176.600 -0.107 0.000 0.989 150 E CA -0.036 56.314 56.400 -0.085 0.000 0.991 150 E CB 0.277 29.933 29.700 -0.073 0.000 1.040 150 E HN 0.426 nan 8.360 nan 0.000 0.481 151 E N 1.464 121.530 120.200 -0.223 0.000 2.393 151 E HA -0.245 4.105 4.350 -0.000 0.000 0.169 151 E C -0.125 176.338 176.600 -0.228 0.000 1.591 151 E CA 0.564 56.794 56.400 -0.283 0.000 0.661 151 E CB -1.403 28.352 29.700 0.091 0.000 1.097 151 E HN 0.379 nan 8.360 nan 0.000 0.356 152 Q N -0.083 119.385 119.800 -0.554 0.000 2.511 152 Q HA 0.675 5.015 4.340 -0.000 0.000 0.289 152 Q C -0.937 174.662 176.000 -0.668 0.000 1.021 152 Q CA -1.162 54.117 55.803 -0.874 0.000 0.785 152 Q CB 1.363 29.482 28.738 -1.032 0.000 1.472 152 Q HN 0.198 nan 8.270 nan 0.000 0.411 153 L N 1.534 122.325 121.223 -0.721 0.000 2.375 153 L HA 0.565 4.905 4.340 -0.000 0.000 0.271 153 L C -0.528 176.328 176.870 -0.024 0.000 1.107 153 L CA -0.613 54.195 54.840 -0.052 0.000 0.806 153 L CB 0.780 43.049 42.059 0.351 0.000 1.146 153 L HN 0.522 nan 8.230 nan 0.000 0.447 154 L N 3.591 124.916 121.223 0.170 0.000 2.434 154 L HA 0.545 4.885 4.340 -0.000 0.000 0.260 154 L C -0.830 176.248 176.870 0.347 0.000 0.983 154 L CA -0.541 54.424 54.840 0.207 0.000 0.820 154 L CB 2.844 44.935 42.059 0.053 0.000 1.361 154 L HN 0.470 nan 8.230 nan 0.000 0.410 155 I N 3.013 123.814 120.570 0.385 0.000 2.412 155 I HA 0.511 4.681 4.170 -0.000 0.000 0.296 155 I C -0.705 175.502 176.117 0.149 0.000 0.987 155 I CA -0.429 61.063 61.300 0.320 0.000 1.180 155 I CB 1.755 39.954 38.000 0.332 0.000 1.340 155 I HN 0.328 nan 8.210 nan 0.000 0.455 156 L N 5.420 126.691 121.223 0.079 0.000 2.371 156 L HA 0.482 4.822 4.340 -0.000 0.000 0.262 156 L C -0.659 176.182 176.870 -0.048 0.000 1.006 156 L CA -0.727 54.123 54.840 0.017 0.000 0.818 156 L CB 2.213 44.291 42.059 0.032 0.000 1.354 156 L HN 0.508 nan 8.230 nan 0.000 0.415 157 Q N 2.181 121.942 119.800 -0.064 0.000 2.256 157 Q HA 0.565 4.904 4.340 -0.000 0.000 0.257 157 Q C -1.243 174.707 176.000 -0.084 0.000 0.936 157 Q CA -0.714 55.038 55.803 -0.085 0.000 0.903 157 Q CB 2.426 31.112 28.738 -0.087 0.000 1.263 157 Q HN 0.293 nan 8.270 nan 0.000 0.440 158 I N 2.597 123.133 120.570 -0.057 0.000 2.418 158 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 158 I C -0.107 176.015 176.117 0.009 0.000 1.008 158 I CA -0.451 60.792 61.300 -0.096 0.000 1.104 158 I CB 1.655 39.561 38.000 -0.157 0.000 1.264 158 I HN 0.587 nan 8.210 nan 0.000 0.438 159 E N 5.833 126.009 120.200 -0.041 0.000 2.266 159 E HA 0.392 4.742 4.350 -0.000 0.000 0.277 159 E C -0.022 176.592 176.600 0.024 0.000 1.018 159 E CA -0.545 55.827 56.400 -0.048 0.000 0.840 159 E CB 1.661 31.307 29.700 -0.089 0.000 1.082 159 E HN 0.384 nan 8.360 nan 0.000 0.395 160 K N 0.389 120.782 120.400 -0.013 0.000 1.791 160 K HA -0.349 3.971 4.320 -0.000 0.000 0.140 160 K C 0.869 177.734 176.600 0.441 0.000 1.312 160 K CA 1.889 58.285 56.287 0.180 0.000 0.382 160 K CB -0.716 31.914 32.500 0.216 0.000 0.635 160 K HN 0.743 nan 8.250 nan 0.000 0.838 161 H N -0.161 119.111 119.070 0.337 0.000 3.205 161 H HA 0.100 4.656 4.556 -0.000 0.000 0.252 161 H C 1.113 176.425 175.328 -0.027 0.000 1.015 161 H CA 0.355 56.450 56.048 0.078 0.000 1.192 161 H CB 0.283 29.846 29.762 -0.331 0.000 1.474 161 H HN 0.478 nan 8.280 nan 0.000 0.484 162 N N 0.896 119.670 118.700 0.122 0.000 2.187 162 N HA 0.079 4.819 4.740 -0.000 0.000 0.212 162 N C -0.086 175.424 175.510 -0.000 0.000 1.152 162 N CA -0.007 53.101 53.050 0.097 0.000 0.872 162 N CB 0.543 39.107 38.487 0.128 0.000 1.025 162 N HN 0.219 nan 8.380 nan 0.000 0.514 166 A N 0.907 123.807 122.820 0.133 0.000 2.260 166 A HA 0.681 5.001 4.320 -0.000 0.000 0.314 166 A C 0.291 177.895 177.584 0.035 0.000 1.257 166 A CA 0.051 52.120 52.037 0.054 0.000 0.871 166 A CB 0.290 19.308 19.000 0.029 0.000 1.166 166 A HN 0.766 nan 8.150 nan 0.000 0.522 167 A N 3.104 125.938 122.820 0.023 0.000 2.566 167 A HA 0.395 4.715 4.320 -0.000 0.000 0.245 167 A C 0.785 178.369 177.584 -0.001 0.000 1.056 167 A CA 1.000 53.043 52.037 0.010 0.000 0.757 167 A CB -0.386 18.620 19.000 0.009 0.000 0.979 167 A HN 1.116 nan 8.150 nan 0.000 0.508 168 D N -0.843 119.553 120.400 -0.006 0.000 2.328 168 D HA -0.198 4.442 4.640 -0.000 0.000 0.167 168 D C 0.646 176.948 176.300 0.002 0.000 1.205 168 D CA 2.123 56.121 54.000 -0.003 0.000 1.128 168 D CB -1.908 38.893 40.800 0.002 0.000 1.157 168 D HN 1.334 nan 8.370 nan 0.000 0.468 169 A N 0.329 123.148 122.820 -0.002 0.000 2.507 169 A HA 0.301 4.620 4.320 -0.000 0.000 0.235 169 A C 0.473 178.074 177.584 0.028 0.000 1.070 169 A CA 0.521 52.565 52.037 0.012 0.000 0.768 169 A CB 0.352 19.359 19.000 0.011 0.000 1.011 169 A HN 0.063 nan 8.150 nan 0.000 0.502 170 Q N 0.841 120.691 119.800 0.083 0.000 2.325 170 Q HA 0.394 4.734 4.340 -0.000 0.000 0.262 170 Q C -0.721 175.330 176.000 0.085 0.000 0.968 170 Q CA -0.509 55.341 55.803 0.079 0.000 0.877 170 Q CB 1.532 30.343 28.738 0.121 0.000 1.253 170 Q HN 0.451 nan 8.270 nan 0.000 0.448 171 V N 5.148 125.080 119.914 0.029 0.000 2.470 171 V HA 0.056 4.176 4.120 -0.000 0.000 0.276 171 V C 1.450 177.583 176.094 0.066 0.000 1.040 171 V CA 0.314 62.639 62.300 0.042 0.000 1.008 171 V CB 0.152 31.951 31.823 -0.039 0.000 0.990 171 V HN 0.705 nan 8.190 nan 0.000 0.477 172 L N 4.669 125.964 121.223 0.119 0.000 2.349 172 L HA 0.366 4.706 4.340 -0.000 0.000 0.200 172 L C 0.241 177.172 176.870 0.102 0.000 1.064 172 L CA 0.568 55.475 54.840 0.111 0.000 0.821 172 L CB 0.098 42.247 42.059 0.151 0.000 1.027 172 L HN 0.464 nan 8.230 nan 0.000 0.476 173 L N 0.220 121.542 121.223 0.165 0.000 2.431 173 L HA 0.818 5.157 4.340 -0.000 0.000 0.266 173 L C -1.182 175.872 176.870 0.306 0.000 0.978 173 L CA -0.594 54.352 54.840 0.177 0.000 0.822 173 L CB 1.745 43.874 42.059 0.117 0.000 1.310 173 L HN -0.021 nan 8.230 nan 0.000 0.409 174 A N 4.446 127.466 122.820 0.332 0.000 2.393 174 A HA 0.787 5.107 4.320 -0.000 0.000 0.306 174 A C -2.036 175.859 177.584 0.518 0.000 1.050 174 A CA -0.469 51.810 52.037 0.405 0.000 0.724 174 A CB 1.515 20.647 19.000 0.219 0.000 1.248 174 A HN 0.802 nan 8.150 nan 0.000 0.424 175 L N 1.976 123.394 121.223 0.326 0.000 2.343 175 L HA 0.588 4.928 4.340 -0.000 0.000 0.278 175 L C -0.982 175.750 176.870 -0.230 0.000 0.996 175 L CA -0.334 54.403 54.840 -0.171 0.000 0.831 175 L CB 1.547 43.097 42.059 -0.848 0.000 1.232 175 L HN 0.668 nan 8.230 nan 0.000 0.413 176 D N 3.612 123.612 120.400 -0.666 0.000 2.339 176 D HA 0.244 4.884 4.640 -0.000 0.000 0.241 176 D C 0.452 176.460 176.300 -0.487 0.000 1.183 176 D CA -0.092 53.092 54.000 -1.359 0.000 0.859 176 D CB 1.186 40.611 40.800 -2.292 0.000 1.067 176 D HN 0.393 nan 8.370 nan 0.000 0.484 177 V N 1.720 121.419 119.914 -0.358 0.000 3.039 177 V HA 0.420 4.540 4.120 -0.000 0.000 0.369 177 V C 0.062 176.166 176.094 0.017 0.000 1.344 177 V CA -1.073 61.220 62.300 -0.011 0.000 1.270 177 V CB -1.235 30.549 31.823 -0.065 0.000 1.284 177 V HN 0.281 nan 8.190 nan 0.000 0.518 178 W N 1.295 122.335 121.300 -0.433 0.000 2.202 178 W HA 0.397 5.057 4.660 -0.000 0.000 0.332 178 W C 1.561 177.738 176.519 -0.570 0.000 1.263 178 W CA -0.102 56.923 57.345 -0.534 0.000 1.223 178 W CB 0.739 29.690 29.460 -0.849 0.000 1.128 178 W HN 0.281 nan 8.180 nan 0.000 0.573 179 E N 0.280 120.224 120.200 -0.427 0.000 2.160 179 E HA -0.278 4.071 4.350 -0.000 0.000 0.195 179 E C 1.721 177.955 176.600 -0.610 0.000 0.991 179 E CA 1.643 57.600 56.400 -0.738 0.000 0.810 179 E CB -0.296 29.134 29.700 -0.449 0.000 0.742 179 E HN 0.681 nan 8.360 nan 0.000 0.466 180 H N -1.076 117.769 119.070 -0.376 0.000 2.567 180 H HA 0.254 4.809 4.556 -0.000 0.000 0.276 180 H C 1.362 176.386 175.328 -0.506 0.000 1.016 180 H CA 0.273 56.080 56.048 -0.400 0.000 1.186 180 H CB 0.139 29.524 29.762 -0.627 0.000 1.351 180 H HN 0.095 nan 8.280 nan 0.000 0.605 181 A N 0.391 123.065 122.820 -0.244 0.000 2.348 181 A HA 0.116 4.436 4.320 -0.000 0.000 0.224 181 A C 0.879 178.358 177.584 -0.175 0.000 1.227 181 A CA 0.078 51.971 52.037 -0.239 0.000 0.885 181 A CB -0.214 18.678 19.000 -0.180 0.000 0.933 181 A HN 0.737 nan 8.150 nan 0.000 0.506 182 Y N -7.412 112.742 120.300 -0.243 0.000 2.786 182 Y HA 0.237 4.786 4.550 -0.000 0.000 0.307 182 Y C 1.170 177.106 175.900 0.060 0.000 0.927 182 Y CA -0.574 57.390 58.100 -0.227 0.000 1.089 182 Y CB -0.485 37.403 38.460 -0.955 0.000 1.441 182 Y HN -0.043 nan 8.280 nan 0.000 0.584 183 Y N 1.949 122.036 120.300 -0.356 0.000 2.128 183 Y HA -0.195 4.354 4.550 -0.000 0.000 0.284 183 Y C 2.172 178.102 175.900 0.049 0.000 1.154 183 Y CA 2.652 60.684 58.100 -0.114 0.000 1.149 183 Y CB -0.211 38.109 38.460 -0.234 0.000 0.976 183 Y HN 0.241 nan 8.280 nan 0.000 0.505 184 L N -0.357 120.977 121.223 0.186 0.000 2.129 184 L HA -0.307 4.033 4.340 -0.000 0.000 0.212 184 L C 2.461 179.378 176.870 0.079 0.000 1.087 184 L CA 1.991 56.916 54.840 0.141 0.000 0.757 184 L CB -0.406 41.733 42.059 0.134 0.000 0.896 184 L HN 0.381 nan 8.230 nan 0.000 0.434 185 Q N -1.546 118.318 119.800 0.106 0.000 2.387 185 Q HA -0.065 4.275 4.340 -0.000 0.000 0.208 185 Q C 1.719 177.655 176.000 -0.107 0.000 0.935 185 Q CA 0.487 56.295 55.803 0.008 0.000 0.891 185 Q CB 0.230 28.998 28.738 0.049 0.000 1.007 185 Q HN 0.418 nan 8.270 nan 0.000 0.548 186 Y N 0.472 120.818 120.300 0.076 0.000 2.462 186 Y HA 0.168 4.718 4.550 -0.000 0.000 0.261 186 Y C 0.612 176.461 175.900 -0.084 0.000 1.146 186 Y CA 0.025 58.161 58.100 0.061 0.000 1.283 186 Y CB 0.522 39.075 38.460 0.155 0.000 1.090 186 Y HN 0.019 nan 8.280 nan 0.000 0.526 187 K N 0.188 120.475 120.400 -0.188 0.000 1.844 187 K HA -0.321 3.999 4.320 -0.000 0.000 0.160 187 K C 1.016 177.110 176.600 -0.843 0.000 1.448 187 K CA 1.805 57.579 56.287 -0.855 0.000 0.446 187 K CB -1.494 30.753 32.500 -0.421 0.000 0.635 187 K HN 0.422 nan 8.250 nan 0.000 0.848 188 N N 1.385 119.822 118.700 -0.439 0.000 2.494 188 N HA -0.092 4.648 4.740 -0.000 0.000 0.182 188 N C -0.053 175.519 175.510 0.103 0.000 1.076 188 N CA 1.024 54.093 53.050 0.031 0.000 0.908 188 N CB -0.095 38.459 38.487 0.110 0.000 0.967 188 N HN 0.438 nan 8.380 nan 0.000 0.449 189 D N 1.843 122.282 120.400 0.066 0.000 2.600 189 D HA 0.027 4.667 4.640 -0.000 0.000 0.226 189 D C 1.225 177.518 176.300 -0.012 0.000 1.119 189 D CA -0.216 53.827 54.000 0.071 0.000 1.051 189 D CB -0.018 40.852 40.800 0.118 0.000 1.106 189 D HN 0.218 nan 8.370 nan 0.000 0.491 190 R N 1.358 121.778 120.500 -0.132 0.000 2.152 190 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 190 R C 1.839 177.984 176.300 -0.258 0.000 1.117 190 R CA 1.396 57.212 56.100 -0.474 0.000 0.981 190 R CB -0.150 29.951 30.300 -0.331 0.000 0.870 190 R HN 0.393 nan 8.270 nan 0.000 0.451 191 G N -0.391 108.346 108.800 -0.105 0.000 2.421 191 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 191 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 191 G C 1.352 176.238 174.900 -0.023 0.000 1.171 191 G CA 0.851 45.921 45.100 -0.050 0.000 0.775 191 G HN 0.340 nan 8.290 nan 0.000 0.543 192 S N -0.562 115.156 115.700 0.031 0.000 2.453 192 S HA -0.025 4.445 4.470 -0.000 0.000 0.231 192 S C 1.827 176.416 174.600 -0.017 0.000 1.005 192 S CA 0.733 59.008 58.200 0.126 0.000 0.949 192 S CB -0.260 63.113 63.200 0.288 0.000 0.774 192 S HN 0.570 nan 8.310 nan 0.000 0.510 193 Y N 2.340 122.317 120.300 -0.539 0.000 2.184 193 Y HA -0.052 4.498 4.550 -0.000 0.000 0.290 193 Y C 2.002 177.663 175.900 -0.398 0.000 1.129 193 Y CA 0.873 58.322 58.100 -1.084 0.000 1.144 193 Y CB -0.710 37.033 38.460 -1.194 0.000 0.995 193 Y HN 0.026 nan 8.280 nan 0.000 0.513 194 V N 0.962 120.535 119.914 -0.568 0.000 2.295 194 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 194 V C 2.105 178.177 176.094 -0.037 0.000 1.049 194 V CA 2.204 64.238 62.300 -0.443 0.000 1.024 194 V CB -0.735 30.960 31.823 -0.214 0.000 0.648 194 V HN 0.347 nan 8.190 nan 0.000 0.447 195 D N 0.324 120.782 120.400 0.097 0.000 2.123 195 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 195 D C 2.047 178.524 176.300 0.295 0.000 0.992 195 D CA 1.276 55.450 54.000 0.291 0.000 0.833 195 D CB -0.397 40.514 40.800 0.187 0.000 0.954 195 D HN 0.406 nan 8.370 nan 0.000 0.455 196 N N -0.466 118.338 118.700 0.172 0.000 2.409 196 N HA -0.103 4.637 4.740 -0.000 0.000 0.179 196 N C 1.684 177.182 175.510 -0.020 0.000 1.032 196 N CA 0.183 53.339 53.050 0.176 0.000 0.898 196 N CB -0.031 38.743 38.487 0.478 0.000 0.971 196 N HN 0.328 nan 8.380 nan 0.000 0.441 197 W N 1.311 122.438 121.300 -0.288 0.000 2.338 197 W HA -0.168 4.492 4.660 -0.000 0.000 0.304 197 W C 1.300 177.606 176.519 -0.356 0.000 1.212 197 W CA 1.156 58.252 57.345 -0.416 0.000 1.264 197 W CB -0.813 28.223 29.460 -0.706 0.000 1.142 197 W HN 0.056 nan 8.180 nan 0.000 0.512 198 W N 0.717 121.831 121.300 -0.309 0.000 2.321 198 W HA -0.248 4.412 4.660 -0.000 0.000 0.285 198 W C 1.872 178.128 176.519 -0.439 0.000 1.213 198 W CA 1.512 58.587 57.345 -0.449 0.000 1.205 198 W CB -1.129 28.287 29.460 -0.075 0.000 1.134 198 W HN -0.091 nan 8.180 nan 0.000 0.549 199 N N -0.591 117.913 118.700 -0.327 0.000 2.512 199 N HA -0.078 4.662 4.740 -0.000 0.000 0.183 199 N C 1.262 176.534 175.510 -0.397 0.000 1.073 199 N CA 1.395 54.178 53.050 -0.445 0.000 0.911 199 N CB -0.065 37.808 38.487 -1.024 0.000 0.964 199 N HN 0.111 nan 8.380 nan 0.000 0.447 200 V N -3.626 116.011 119.914 -0.462 0.000 3.380 200 V HA 0.334 4.454 4.120 -0.000 0.000 0.307 200 V C 0.444 176.261 176.094 -0.461 0.000 1.434 200 V CA -0.396 61.697 62.300 -0.345 0.000 1.075 200 V CB -0.219 31.468 31.823 -0.226 0.000 0.954 200 V HN -0.240 nan 8.190 nan 0.000 0.444 201 V N 2.685 122.195 119.914 -0.673 0.000 2.521 201 V HA 0.100 4.220 4.120 -0.000 0.000 0.286 201 V C 0.625 176.361 176.094 -0.597 0.000 1.034 201 V CA 0.395 62.185 62.300 -0.850 0.000 1.045 201 V CB 0.618 31.695 31.823 -1.243 0.000 0.974 201 V HN 0.709 nan 8.190 nan 0.000 0.480 202 N N 3.824 122.234 118.700 -0.483 0.000 2.645 202 N HA 0.140 4.880 4.740 -0.000 0.000 0.233 202 N C 0.418 175.760 175.510 -0.280 0.000 1.058 202 N CA -0.527 52.368 53.050 -0.258 0.000 0.942 202 N CB 0.310 38.724 38.487 -0.122 0.000 1.210 202 N HN 0.736 nan 8.380 nan 0.000 0.512 203 W N 1.660 122.913 121.300 -0.079 0.000 2.468 203 W HA -0.057 4.603 4.660 -0.000 0.000 0.262 203 W C 1.456 177.943 176.519 -0.053 0.000 1.241 203 W CA -0.144 57.159 57.345 -0.071 0.000 1.232 203 W CB 0.217 29.613 29.460 -0.107 0.000 1.124 203 W HN 0.531 nan 8.180 nan 0.000 0.597 204 D N -0.186 120.282 120.400 0.114 0.000 2.123 204 D HA -0.183 4.457 4.640 -0.000 0.000 0.200 204 D C 1.532 177.854 176.300 0.037 0.000 0.976 204 D CA 1.672 55.712 54.000 0.067 0.000 0.831 204 D CB -0.589 40.234 40.800 0.039 0.000 0.974 204 D HN 0.192 nan 8.370 nan 0.000 0.469 205 D N -0.032 120.370 120.400 0.005 0.000 2.117 205 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 205 D C 2.010 178.310 176.300 -0.000 0.000 0.987 205 D CA 0.735 54.730 54.000 -0.008 0.000 0.829 205 D CB 0.208 40.989 40.800 -0.032 0.000 0.961 205 D HN -0.078 nan 8.370 nan 0.000 0.460 206 V N 0.227 120.136 119.914 -0.007 0.000 2.358 206 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 206 V C 2.359 178.496 176.094 0.073 0.000 1.047 206 V CA 1.873 64.191 62.300 0.029 0.000 1.035 206 V CB -0.659 31.179 31.823 0.026 0.000 0.658 206 V HN 0.239 nan 8.190 nan 0.000 0.452 207 E N 0.872 121.126 120.200 0.091 0.000 2.058 207 E HA -0.233 4.116 4.350 -0.000 0.000 0.194 207 E C 2.335 178.952 176.600 0.029 0.000 0.997 207 E CA 1.688 58.128 56.400 0.066 0.000 0.801 207 E CB -0.306 29.432 29.700 0.064 0.000 0.746 207 E HN 0.451 nan 8.360 nan 0.000 0.450 208 R N -0.282 120.232 120.500 0.022 0.000 2.091 208 R HA -0.062 4.278 4.340 -0.000 0.000 0.238 208 R C 2.626 178.927 176.300 0.002 0.000 1.136 208 R CA 1.741 57.846 56.100 0.008 0.000 0.959 208 R CB -0.226 30.078 30.300 0.007 0.000 0.856 208 R HN 0.167 nan 8.270 nan 0.000 0.437 209 R N 0.176 120.682 120.500 0.010 0.000 2.075 209 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 209 R C 2.298 178.595 176.300 -0.005 0.000 1.126 209 R CA 0.904 57.010 56.100 0.008 0.000 0.963 209 R CB -0.436 29.878 30.300 0.022 0.000 0.858 209 R HN 0.115 nan 8.270 nan 0.000 0.435 210 L N 1.386 122.608 121.223 -0.002 0.000 2.017 210 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 210 L C 2.326 179.122 176.870 -0.123 0.000 1.073 210 L CA 1.890 56.700 54.840 -0.049 0.000 0.745 210 L CB -0.620 41.435 42.059 -0.007 0.000 0.894 210 L HN 0.031 nan 8.230 nan 0.000 0.432 211 Q N -0.075 119.681 119.800 -0.074 0.000 2.124 211 Q HA -0.208 4.131 4.340 -0.000 0.000 0.202 211 Q C 2.124 178.073 176.000 -0.085 0.000 0.977 211 Q CA 1.822 57.576 55.803 -0.081 0.000 0.850 211 Q CB -0.147 28.566 28.738 -0.043 0.000 0.901 211 Q HN 0.528 nan 8.270 nan 0.000 0.429 212 K N -0.476 119.888 120.400 -0.060 0.000 2.032 212 K HA -0.130 4.189 4.320 -0.000 0.000 0.209 212 K C 2.047 178.611 176.600 -0.060 0.000 1.048 212 K CA 1.257 57.520 56.287 -0.042 0.000 0.927 212 K CB -0.355 32.134 32.500 -0.018 0.000 0.712 212 K HN 0.281 nan 8.250 nan 0.000 0.441 213 A N 1.768 124.527 122.820 -0.101 0.000 1.877 213 A HA -0.130 4.189 4.320 -0.000 0.000 0.216 213 A C 2.219 179.631 177.584 -0.287 0.000 1.186 213 A CA 1.241 53.201 52.037 -0.127 0.000 0.620 213 A CB -0.728 18.186 19.000 -0.144 0.000 0.822 213 A HN 0.167 nan 8.150 nan 0.000 0.443 214 L N -0.102 120.845 121.223 -0.462 0.000 2.127 214 L HA -0.192 4.147 4.340 -0.000 0.000 0.211 214 L C 1.587 178.391 176.870 -0.109 0.000 1.089 214 L CA 1.055 55.679 54.840 -0.358 0.000 0.757 214 L CB -0.534 41.364 42.059 -0.269 0.000 0.899 214 L HN 0.363 nan 8.230 nan 0.000 0.434 215 N N 0.125 118.779 118.700 -0.076 0.000 2.521 215 N HA 0.003 4.743 4.740 -0.000 0.000 0.188 215 N C 1.350 176.864 175.510 0.006 0.000 1.146 215 N CA 0.994 54.030 53.050 -0.023 0.000 0.893 215 N CB 0.390 38.864 38.487 -0.021 0.000 0.975 215 N HN 0.390 nan 8.380 nan 0.000 0.451 216 G N 0.412 109.225 108.800 0.022 0.000 2.136 216 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.242 216 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.242 216 G C -0.172 174.753 174.900 0.042 0.000 0.989 216 G CA -0.104 45.031 45.100 0.057 0.000 0.682 216 G HN 0.403 nan 8.290 nan 0.000 0.522 217 Q N -0.754 119.060 119.800 0.024 0.000 2.215 217 Q HA 0.679 5.019 4.340 -0.000 0.000 0.256 217 Q C 0.552 176.566 176.000 0.024 0.000 0.972 217 Q CA -0.971 54.843 55.803 0.019 0.000 0.889 217 Q CB 1.754 30.495 28.738 0.005 0.000 1.281 217 Q HN 0.383 nan 8.270 nan 0.000 0.456 218 I N 1.580 122.163 120.570 0.021 0.000 2.533 218 I HA 0.006 4.176 4.170 -0.000 0.000 0.284 218 I C 0.446 176.570 176.117 0.012 0.000 1.109 218 I CA 0.021 61.333 61.300 0.020 0.000 1.412 218 I CB 0.827 38.836 38.000 0.015 0.000 1.396 218 I HN 0.715 nan 8.210 nan 0.000 0.543 219 A N 8.508 131.336 122.820 0.014 0.000 3.029 219 A HA 0.419 4.738 4.320 -0.000 0.000 0.251 219 A C 0.053 177.637 177.584 0.001 0.000 1.749 219 A CA 0.190 52.231 52.037 0.008 0.000 1.386 219 A CB -0.797 18.213 19.000 0.017 0.000 1.043 219 A HN 0.632 nan 8.150 nan 0.000 0.638 220 L N -0.942 120.282 121.223 0.001 0.000 2.303 220 L HA 0.446 4.785 4.340 -0.000 0.000 0.256 220 L C 0.562 177.435 176.870 0.005 0.000 1.034 220 L CA -1.134 53.706 54.840 0.000 0.000 0.832 220 L CB 1.658 43.717 42.059 -0.001 0.000 1.403 220 L HN 0.672 nan 8.230 nan 0.000 0.419 221 K N 0.676 121.081 120.400 0.008 0.000 3.077 221 K HA -0.210 4.110 4.320 -0.000 0.000 0.264 221 K C -0.875 175.728 176.600 0.006 0.000 1.008 221 K CA 0.853 57.146 56.287 0.010 0.000 0.740 221 K CB -1.021 31.485 32.500 0.010 0.000 1.273 221 K HN 0.453 nan 8.250 nan 0.000 0.477 222 L N 0.000 121.226 121.223 0.005 0.000 2.949 222 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 222 L CA 0.000 54.842 54.840 0.003 0.000 0.813 222 L CB 0.000 42.060 42.059 0.001 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502