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 2wki_1_B DATA FIRST_RESID 19 DATA SEQUENCE MGSITENTSW NKEFSAEAVN GVFVLcKSSS KScATNDLAR ASKEYLPAST DATA SEQUENCE FCIPNAIIGL ETGVIKNEHQ VFKWDGKPRA MKQWERDLTL RGAIQVSAVP DATA SEQUENCE VFQQIAREVG EVRMQKYLKK FSYGNQNISG GIDKFWLEGQ LRISAVNQVE DATA SEQUENCE FLESLYLNKL SASKENQLIV KEALVTEAAP EYLVHSKTGF SGVGTESNPG DATA SEQUENCE VAWWVGWVEK ETEVYFFAFN MDIDNESKLP LRKSIPTKIM ESEGIIG 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.292 176.300 -0.013 0.000 1.140 19 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 19 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 20 G N 0.297 109.097 108.800 0.000 0.000 2.673 20 G HA2 0.366 4.326 3.960 -0.000 0.000 0.208 20 G HA3 0.366 4.326 3.960 -0.000 0.000 0.208 20 G C 0.127 175.031 174.900 0.007 0.000 1.128 20 G CA 0.931 46.032 45.100 0.002 0.000 0.805 20 G HN 0.898 nan 8.290 nan 0.000 0.526 21 S N -1.418 114.291 115.700 0.014 0.000 2.587 21 S HA 0.695 5.164 4.470 -0.000 0.000 0.269 21 S C -1.532 173.082 174.600 0.023 0.000 1.154 21 S CA -0.798 57.412 58.200 0.015 0.000 0.824 21 S CB 2.097 65.306 63.200 0.014 0.000 1.118 21 S HN 0.422 nan 8.310 nan 0.000 0.462 22 I N 0.768 121.349 120.570 0.019 0.000 2.722 22 I HA 0.718 4.887 4.170 -0.000 0.000 0.295 22 I C -1.577 174.545 176.117 0.009 0.000 1.161 22 I CA -0.125 61.190 61.300 0.024 0.000 1.032 22 I CB 2.323 40.340 38.000 0.029 0.000 1.244 22 I HN 0.923 nan 8.210 nan 0.000 0.421 23 T N 4.794 119.348 114.554 0.001 0.000 2.916 23 T HA 0.286 4.636 4.350 -0.000 0.000 0.298 23 T C -1.049 173.619 174.700 -0.054 0.000 1.031 23 T CA -0.532 61.553 62.100 -0.025 0.000 0.993 23 T CB 1.777 70.627 68.868 -0.031 0.000 1.045 23 T HN 0.576 nan 8.240 nan 0.000 0.454 24 E N 2.117 122.280 120.200 -0.062 0.000 2.229 24 E HA 0.267 4.617 4.350 -0.000 0.000 0.283 24 E C -0.643 175.866 176.600 -0.151 0.000 1.030 24 E CA -0.482 55.866 56.400 -0.087 0.000 0.836 24 E CB 0.468 30.134 29.700 -0.056 0.000 1.068 24 E HN 0.438 nan 8.360 nan 0.000 0.401 25 N N 2.676 121.220 118.700 -0.260 0.000 2.518 25 N HA 0.070 4.810 4.740 -0.000 0.000 0.254 25 N C 0.160 175.493 175.510 -0.294 0.000 0.979 25 N CA -0.338 52.492 53.050 -0.368 0.000 0.930 25 N CB 1.280 39.325 38.487 -0.738 0.000 1.152 25 N HN 0.428 nan 8.380 nan 0.000 0.505 26 T N -0.790 113.671 114.554 -0.155 0.000 3.088 26 T HA -0.084 4.266 4.350 -0.000 0.000 0.259 26 T C 1.661 176.355 174.700 -0.010 0.000 1.122 26 T CA 0.911 62.974 62.100 -0.061 0.000 1.095 26 T CB -0.300 68.546 68.868 -0.037 0.000 0.930 26 T HN 0.397 nan 8.240 nan 0.000 0.508 27 S N -0.120 115.540 115.700 -0.065 0.000 2.507 27 S HA -0.062 4.408 4.470 -0.000 0.000 0.235 27 S C 1.413 176.125 174.600 0.185 0.000 0.988 27 S CA -0.082 58.130 58.200 0.021 0.000 0.944 27 S CB -0.836 62.351 63.200 -0.022 0.000 0.762 27 S HN 0.655 nan 8.310 nan 0.000 0.526 28 W N 2.264 123.658 121.300 0.157 0.000 2.800 28 W HA 0.323 4.983 4.660 -0.000 0.000 0.249 28 W C 1.568 178.282 176.519 0.325 0.000 1.294 28 W CA -0.766 56.714 57.345 0.224 0.000 1.402 28 W CB -1.393 28.261 29.460 0.322 0.000 1.126 28 W HN 0.347 nan 8.180 nan 0.000 0.652 29 N N 1.053 120.024 118.700 0.451 0.000 2.258 29 N HA -0.209 4.531 4.740 -0.000 0.000 0.187 29 N C 1.778 177.504 175.510 0.360 0.000 1.012 29 N CA 1.338 54.623 53.050 0.391 0.000 0.870 29 N CB -0.499 38.087 38.487 0.166 0.000 0.977 29 N HN 0.236 nan 8.380 nan 0.000 0.434 30 K N 1.280 121.833 120.400 0.255 0.000 2.113 30 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 30 K C 1.047 177.727 176.600 0.134 0.000 1.047 30 K CA 1.178 57.563 56.287 0.164 0.000 0.928 30 K CB 0.149 32.723 32.500 0.123 0.000 0.716 30 K HN 0.133 nan 8.250 nan 0.000 0.446 31 E N -0.323 119.955 120.200 0.130 0.000 2.208 31 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 31 E C 1.939 178.470 176.600 -0.116 0.000 0.988 31 E CA 0.904 57.270 56.400 -0.057 0.000 0.828 31 E CB -0.203 29.373 29.700 -0.206 0.000 0.763 31 E HN 0.355 nan 8.360 nan 0.000 0.478 32 F N 1.339 121.340 119.950 0.085 0.000 2.118 32 F HA -0.132 4.395 4.527 -0.000 0.000 0.293 32 F C 2.808 178.642 175.800 0.058 0.000 1.102 32 F CA 1.217 59.272 58.000 0.091 0.000 1.247 32 F CB -0.639 38.431 39.000 0.117 0.000 1.017 32 F HN -0.017 nan 8.300 nan 0.000 0.475 33 S N 0.615 116.472 115.700 0.262 0.000 2.382 33 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 33 S C 2.209 176.863 174.600 0.089 0.000 1.027 33 S CA 0.834 59.123 58.200 0.148 0.000 0.991 33 S CB -1.042 62.229 63.200 0.119 0.000 0.823 33 S HN 0.256 nan 8.310 nan 0.000 0.469 34 A N 1.763 124.624 122.820 0.068 0.000 1.986 34 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 34 A C 2.073 179.663 177.584 0.010 0.000 1.171 34 A CA 1.603 53.655 52.037 0.025 0.000 0.640 34 A CB -0.393 18.606 19.000 -0.000 0.000 0.811 34 A HN 0.577 nan 8.150 nan 0.000 0.451 35 E N -1.579 118.630 120.200 0.016 0.000 2.501 35 E HA 0.376 4.726 4.350 -0.000 0.000 0.201 35 E C 0.616 177.237 176.600 0.035 0.000 1.016 35 E CA 0.517 56.919 56.400 0.003 0.000 0.920 35 E CB 0.047 29.728 29.700 -0.033 0.000 1.023 35 E HN 0.779 nan 8.360 nan 0.000 0.474 36 A N 0.768 123.624 122.820 0.060 0.000 2.687 36 A HA -0.183 4.137 4.320 -0.000 0.000 0.299 36 A C 0.295 177.934 177.584 0.091 0.000 1.497 36 A CA 0.582 52.661 52.037 0.070 0.000 0.751 36 A CB -2.202 16.824 19.000 0.043 0.000 1.048 36 A HN 0.069 nan 8.150 nan 0.000 0.464 37 V N 0.337 120.341 119.914 0.150 0.000 2.427 37 V HA 0.296 4.416 4.120 -0.000 0.000 0.286 37 V C 0.496 176.730 176.094 0.234 0.000 1.034 37 V CA -0.393 62.026 62.300 0.198 0.000 0.893 37 V CB 1.679 33.657 31.823 0.257 0.000 0.982 37 V HN 0.625 nan 8.190 nan 0.000 0.452 38 N N 3.086 121.861 118.700 0.124 0.000 2.414 38 N HA 0.689 5.429 4.740 -0.000 0.000 0.256 38 N C 0.156 175.663 175.510 -0.005 0.000 1.029 38 N CA -0.003 53.068 53.050 0.036 0.000 0.948 38 N CB 1.519 40.005 38.487 -0.001 0.000 1.102 38 N HN 0.975 nan 8.380 nan 0.000 0.496 39 G N 0.047 108.783 108.800 -0.107 0.000 2.488 39 G HA2 0.520 4.480 3.960 -0.000 0.000 0.301 39 G HA3 0.520 4.480 3.960 -0.000 0.000 0.301 39 G C -1.986 172.677 174.900 -0.395 0.000 1.339 39 G CA -0.406 44.580 45.100 -0.191 0.000 0.803 39 G HN 0.423 nan 8.290 nan 0.000 0.482 40 V N -0.254 119.477 119.914 -0.304 0.000 2.808 40 V HA 0.787 4.907 4.120 -0.000 0.000 0.308 40 V C -1.889 174.359 176.094 0.257 0.000 1.099 40 V CA -0.900 61.342 62.300 -0.097 0.000 0.920 40 V CB 1.726 33.514 31.823 -0.059 0.000 1.014 40 V HN 0.922 nan 8.190 nan 0.000 0.425 41 F N 6.059 126.249 119.950 0.400 0.000 2.458 41 F HA 0.808 5.335 4.527 -0.000 0.000 0.336 41 F C -0.574 175.492 175.800 0.442 0.000 1.114 41 F CA -0.784 57.520 58.000 0.507 0.000 0.987 41 F CB 2.007 41.341 39.000 0.556 0.000 1.130 41 F HN 0.326 nan 8.300 nan 0.000 0.458 42 V N 7.163 127.019 119.914 -0.097 0.000 2.448 42 V HA 0.511 4.631 4.120 -0.000 0.000 0.295 42 V C -1.213 174.639 176.094 -0.403 0.000 1.025 42 V CA -0.749 61.499 62.300 -0.087 0.000 0.859 42 V CB 1.573 33.441 31.823 0.074 0.000 0.988 42 V HN 0.630 nan 8.190 nan 0.000 0.431 43 L N 6.205 127.325 121.223 -0.171 0.000 2.406 43 L HA 0.758 5.097 4.340 -0.000 0.000 0.272 43 L C -0.817 176.160 176.870 0.179 0.000 0.980 43 L CA 0.179 54.976 54.840 -0.072 0.000 0.831 43 L CB 1.458 43.467 42.059 -0.084 0.000 1.253 43 L HN 0.761 nan 8.230 nan 0.000 0.406 44 c N 3.905 122.643 118.600 0.231 0.000 2.408 44 c HA 0.524 5.094 4.570 -0.000 0.000 0.321 44 c C -0.200 174.021 174.090 0.218 0.000 1.245 44 c CA -1.080 55.389 56.329 0.233 0.000 1.523 44 c CB 1.450 44.103 42.510 0.238 0.000 2.178 44 c HN 0.798 nan 8.230 nan 0.000 0.488 45 K N 1.800 122.277 120.400 0.129 0.000 2.253 45 K HA 0.229 4.549 4.320 -0.000 0.000 0.277 45 K C 1.121 177.680 176.600 -0.067 0.000 1.053 45 K CA 0.003 56.236 56.287 -0.090 0.000 0.892 45 K CB 1.028 33.510 32.500 -0.030 0.000 1.102 45 K HN 0.787 nan 8.250 nan 0.000 0.469 46 S N 2.539 118.150 115.700 -0.149 0.000 2.368 46 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 46 S C 1.723 176.311 174.600 -0.019 0.000 1.030 46 S CA 2.228 60.434 58.200 0.010 0.000 0.999 46 S CB -0.153 63.022 63.200 -0.041 0.000 0.844 46 S HN 0.795 nan 8.310 nan 0.000 0.459 47 S N 1.278 116.928 115.700 -0.083 0.000 2.368 47 S HA -0.081 4.388 4.470 -0.000 0.000 0.224 47 S C 2.018 176.610 174.600 -0.014 0.000 1.029 47 S CA 1.474 59.650 58.200 -0.040 0.000 0.988 47 S CB -0.918 62.251 63.200 -0.052 0.000 0.838 47 S HN 0.743 nan 8.310 nan 0.000 0.462 48 S N 0.190 115.883 115.700 -0.012 0.000 2.524 48 S HA 0.318 4.788 4.470 -0.000 0.000 0.216 48 S C 0.651 175.262 174.600 0.017 0.000 0.987 48 S CA 0.298 58.503 58.200 0.009 0.000 0.909 48 S CB -0.403 62.808 63.200 0.019 0.000 0.781 48 S HN 0.343 nan 8.310 nan 0.000 0.521 49 K N 1.537 121.950 120.400 0.022 0.000 3.069 49 K HA -0.140 4.180 4.320 -0.000 0.000 0.267 49 K C -0.315 176.307 176.600 0.037 0.000 1.082 49 K CA 0.861 57.166 56.287 0.030 0.000 0.782 49 K CB -2.298 30.209 32.500 0.013 0.000 1.230 49 K HN 0.789 nan 8.250 nan 0.000 0.488 50 S N -1.335 114.396 115.700 0.052 0.000 2.482 50 S HA 0.750 5.220 4.470 -0.000 0.000 0.303 50 S C 0.239 174.893 174.600 0.090 0.000 1.091 50 S CA -0.776 57.459 58.200 0.059 0.000 1.057 50 S CB 1.718 64.948 63.200 0.051 0.000 1.031 50 S HN 0.235 nan 8.310 nan 0.000 0.485 51 c N 2.314 120.964 118.600 0.084 0.000 2.454 51 c HA 0.995 5.565 4.570 -0.000 0.000 0.336 51 c C 0.645 174.797 174.090 0.104 0.000 1.189 51 c CA -0.459 55.937 56.329 0.112 0.000 1.877 51 c CB 0.708 43.274 42.510 0.093 0.000 2.348 51 c HN 1.150 nan 8.230 nan 0.000 0.508 52 A N 1.197 124.112 122.820 0.158 0.000 2.413 52 A HA 0.927 5.247 4.320 -0.000 0.000 0.307 52 A C -0.528 177.171 177.584 0.193 0.000 1.087 52 A CA -0.311 51.781 52.037 0.092 0.000 0.750 52 A CB 1.729 20.738 19.000 0.015 0.000 1.296 52 A HN 0.879 nan 8.150 nan 0.000 0.423 53 T N -0.289 114.304 114.554 0.065 0.000 2.889 53 T HA 0.332 4.682 4.350 -0.000 0.000 0.315 53 T C 0.542 175.306 174.700 0.106 0.000 1.291 53 T CA -0.102 62.139 62.100 0.235 0.000 1.028 53 T CB 1.011 69.975 68.868 0.160 0.000 1.235 53 T HN 0.807 nan 8.240 nan 0.000 0.491 54 N N 2.020 120.898 118.700 0.298 0.000 2.457 54 N HA -0.000 4.740 4.740 -0.000 0.000 0.180 54 N C -0.198 175.310 175.510 -0.002 0.000 1.050 54 N CA 0.555 53.686 53.050 0.135 0.000 0.906 54 N CB 0.250 38.864 38.487 0.212 0.000 0.968 54 N HN 0.599 nan 8.380 nan 0.000 0.445 55 D N -0.046 120.358 120.400 0.007 0.000 2.319 55 D HA 0.209 4.849 4.640 -0.000 0.000 0.237 55 D C 0.764 177.064 176.300 0.001 0.000 1.353 55 D CA -0.394 53.587 54.000 -0.032 0.000 0.992 55 D CB 0.771 41.517 40.800 -0.091 0.000 1.368 55 D HN -0.104 nan 8.370 nan 0.000 0.564 56 L N 1.906 123.129 121.223 -0.000 0.000 2.079 56 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 56 L C 2.425 179.302 176.870 0.011 0.000 1.081 56 L CA 1.639 56.485 54.840 0.010 0.000 0.752 56 L CB -0.147 41.912 42.059 0.000 0.000 0.896 56 L HN 0.437 nan 8.230 nan 0.000 0.433 57 A N -0.087 122.733 122.820 0.001 0.000 1.855 57 A HA -0.247 4.073 4.320 -0.000 0.000 0.215 57 A C 2.397 179.988 177.584 0.012 0.000 1.191 57 A CA 1.719 53.757 52.037 0.001 0.000 0.613 57 A CB -0.563 18.432 19.000 -0.007 0.000 0.829 57 A HN 0.311 nan 8.150 nan 0.000 0.442 58 R N -0.458 120.051 120.500 0.015 0.000 2.120 58 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 58 R C 2.217 178.566 176.300 0.082 0.000 1.123 58 R CA 1.240 57.369 56.100 0.049 0.000 0.975 58 R CB -0.381 29.925 30.300 0.011 0.000 0.866 58 R HN 0.459 nan 8.270 nan 0.000 0.446 59 A N -0.473 122.386 122.820 0.065 0.000 2.024 59 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 59 A C 1.975 179.617 177.584 0.097 0.000 1.164 59 A CA 1.878 53.971 52.037 0.094 0.000 0.643 59 A CB -0.202 18.848 19.000 0.085 0.000 0.806 59 A HN 0.348 nan 8.150 nan 0.000 0.451 60 S N -1.357 114.379 115.700 0.060 0.000 2.535 60 S HA 0.155 4.625 4.470 -0.000 0.000 0.214 60 S C 0.702 175.310 174.600 0.012 0.000 0.980 60 S CA -0.115 58.109 58.200 0.039 0.000 0.907 60 S CB 0.036 63.247 63.200 0.017 0.000 0.790 60 S HN 0.504 nan 8.310 nan 0.000 0.510 61 K N 2.483 122.884 120.400 0.003 0.000 2.326 61 K HA 0.164 4.484 4.320 -0.000 0.000 0.275 61 K C -0.248 176.229 176.600 -0.206 0.000 1.018 61 K CA 0.360 56.569 56.287 -0.130 0.000 0.962 61 K CB 0.472 32.879 32.500 -0.155 0.000 0.953 61 K HN 0.206 nan 8.250 nan 0.000 0.475 62 E N 2.488 122.489 120.200 -0.332 0.000 2.151 62 E HA 0.246 4.596 4.350 -0.000 0.000 0.275 62 E C -1.131 175.248 176.600 -0.369 0.000 0.936 62 E CA -0.607 55.683 56.400 -0.183 0.000 0.777 62 E CB 1.051 30.709 29.700 -0.069 0.000 1.108 62 E HN 0.361 nan 8.360 nan 0.000 0.401 63 Y N 0.755 121.202 120.300 0.245 0.000 2.570 63 Y HA 0.301 4.851 4.550 -0.000 0.000 0.345 63 Y C 0.253 176.375 175.900 0.370 0.000 1.014 63 Y CA -1.142 57.113 58.100 0.257 0.000 1.063 63 Y CB 1.064 39.632 38.460 0.180 0.000 1.272 63 Y HN 0.350 nan 8.280 nan 0.000 0.477 64 L N 4.556 126.053 121.223 0.457 0.000 2.678 64 L HA -0.083 4.256 4.340 -0.000 0.000 0.285 64 L C -1.363 175.848 176.870 0.568 0.000 1.233 64 L CA -0.648 54.428 54.840 0.393 0.000 0.920 64 L CB 0.558 42.786 42.059 0.283 0.000 1.176 64 L HN 0.543 nan 8.230 nan 0.000 0.495 65 P HA -0.084 nan 4.420 nan 0.000 0.225 65 P C 0.822 178.251 177.300 0.215 0.000 1.156 65 P CA 1.142 64.336 63.100 0.157 0.000 0.787 65 P CB 0.179 32.004 31.700 0.208 0.000 0.802 66 A N 0.164 123.184 122.820 0.334 0.000 5.578 66 A HA -0.303 4.017 4.320 -0.000 0.000 0.312 66 A C 1.858 179.660 177.584 0.362 0.000 1.861 66 A CA 2.069 54.308 52.037 0.336 0.000 0.719 66 A CB -2.336 16.863 19.000 0.332 0.000 1.323 66 A HN 0.199 nan 8.150 nan 0.000 0.387 67 S N 0.413 116.282 115.700 0.281 0.000 2.607 67 S HA 0.071 4.541 4.470 -0.000 0.000 0.224 67 S C 1.801 176.414 174.600 0.022 0.000 0.969 67 S CA 1.589 59.880 58.200 0.151 0.000 0.927 67 S CB -0.715 62.574 63.200 0.149 0.000 0.772 67 S HN 1.452 nan 8.310 nan 0.000 0.533 68 T N -0.937 113.638 114.554 0.035 0.000 3.007 68 T HA -0.038 4.312 4.350 -0.000 0.000 0.270 68 T C 1.386 176.023 174.700 -0.105 0.000 1.107 68 T CA 0.497 62.558 62.100 -0.065 0.000 1.118 68 T CB -0.590 68.131 68.868 -0.245 0.000 0.889 68 T HN 0.364 nan 8.240 nan 0.000 0.506 69 F N 1.370 121.181 119.950 -0.231 0.000 2.333 69 F HA 0.034 4.561 4.527 -0.000 0.000 0.300 69 F C 2.215 177.646 175.800 -0.616 0.000 1.083 69 F CA -0.449 57.298 58.000 -0.422 0.000 1.395 69 F CB -0.642 38.062 39.000 -0.494 0.000 1.056 69 F HN 0.250 nan 8.300 nan 0.000 0.529 70 C N 0.519 119.412 119.300 -0.679 0.000 2.403 70 C HA -0.225 4.235 4.460 -0.000 0.000 0.282 70 C C 2.749 177.389 174.990 -0.583 0.000 1.297 70 C CA 1.032 59.479 59.018 -0.951 0.000 1.785 70 C CB -1.518 25.586 27.740 -1.061 0.000 1.963 70 C HN 0.495 nan 8.230 nan 0.000 0.507 71 I N 1.889 122.221 120.570 -0.397 0.000 2.110 71 I HA -0.119 4.051 4.170 -0.000 0.000 0.236 71 I C -0.021 175.958 176.117 -0.229 0.000 1.068 71 I CA 1.599 62.799 61.300 -0.166 0.000 1.333 71 I CB -2.002 36.041 38.000 0.072 0.000 1.054 71 I HN 0.178 nan 8.210 nan 0.000 0.402 72 P HA -0.184 nan 4.420 nan 0.000 0.218 72 P C 1.107 178.111 177.300 -0.494 0.000 1.149 72 P CA 1.818 64.681 63.100 -0.393 0.000 0.817 72 P CB -0.384 30.759 31.700 -0.929 0.000 0.785 73 N N -0.121 118.041 118.700 -0.897 0.000 2.120 73 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 73 N C 1.901 177.291 175.510 -0.201 0.000 1.024 73 N CA 1.086 53.785 53.050 -0.585 0.000 0.852 73 N CB -0.237 37.843 38.487 -0.678 0.000 1.003 73 N HN -0.031 nan 8.380 nan 0.000 0.424 74 A N 1.286 124.031 122.820 -0.124 0.000 1.883 74 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 74 A C 2.110 179.683 177.584 -0.018 0.000 1.186 74 A CA 1.122 53.173 52.037 0.023 0.000 0.624 74 A CB -0.733 18.309 19.000 0.069 0.000 0.822 74 A HN 0.333 nan 8.150 nan 0.000 0.444 75 I N -0.386 120.158 120.570 -0.043 0.000 2.163 75 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 75 I C 2.307 178.390 176.117 -0.056 0.000 1.085 75 I CA 1.499 62.789 61.300 -0.017 0.000 1.347 75 I CB -0.375 37.628 38.000 0.005 0.000 1.044 75 I HN 0.303 nan 8.210 nan 0.000 0.408 76 I N 0.674 121.176 120.570 -0.113 0.000 2.226 76 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 76 I C 2.700 178.663 176.117 -0.256 0.000 1.100 76 I CA 1.561 62.644 61.300 -0.361 0.000 1.374 76 I CB -0.923 36.856 38.000 -0.368 0.000 1.057 76 I HN 0.258 nan 8.210 nan 0.000 0.413 77 G N 1.069 109.798 108.800 -0.118 0.000 2.440 77 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.218 77 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.218 77 G C 1.727 176.608 174.900 -0.032 0.000 1.154 77 G CA 0.631 45.706 45.100 -0.042 0.000 0.767 77 G HN 0.263 nan 8.290 nan 0.000 0.552 78 L N -0.210 120.994 121.223 -0.031 0.000 2.056 78 L HA 0.007 4.347 4.340 -0.000 0.000 0.207 78 L C 2.780 179.624 176.870 -0.043 0.000 1.078 78 L CA 1.340 56.167 54.840 -0.021 0.000 0.749 78 L CB -0.241 41.812 42.059 -0.010 0.000 0.901 78 L HN 0.217 nan 8.230 nan 0.000 0.433 79 E N -0.001 120.145 120.200 -0.091 0.000 2.150 79 E HA -0.183 4.166 4.350 -0.000 0.000 0.193 79 E C 1.990 178.560 176.600 -0.050 0.000 0.985 79 E CA 1.687 58.041 56.400 -0.078 0.000 0.814 79 E CB -0.047 29.567 29.700 -0.144 0.000 0.752 79 E HN 0.477 nan 8.360 nan 0.000 0.466 80 T N -3.852 110.645 114.554 -0.096 0.000 3.113 80 T HA 0.223 4.573 4.350 -0.000 0.000 0.256 80 T C 1.586 176.287 174.700 0.002 0.000 1.131 80 T CA 0.600 62.688 62.100 -0.021 0.000 1.074 80 T CB 0.110 68.962 68.868 -0.027 0.000 0.944 80 T HN 0.303 nan 8.240 nan 0.000 0.516 81 G N 0.340 109.136 108.800 -0.007 0.000 2.176 81 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.253 81 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.253 81 G C 0.912 175.815 174.900 0.004 0.000 0.979 81 G CA 0.225 45.326 45.100 0.000 0.000 0.641 81 G HN 0.494 nan 8.290 nan 0.000 0.530 82 V N 0.639 120.559 119.914 0.010 0.000 2.287 82 V HA 0.026 4.146 4.120 -0.000 0.000 0.248 82 V C 1.742 177.859 176.094 0.039 0.000 1.053 82 V CA 2.017 64.334 62.300 0.028 0.000 1.027 82 V CB -0.211 31.634 31.823 0.037 0.000 0.646 82 V HN 0.503 nan 8.190 nan 0.000 0.447 83 I N 0.342 120.939 120.570 0.044 0.000 2.304 83 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 83 I C 1.212 177.321 176.117 -0.014 0.000 1.018 83 I CA -0.075 61.250 61.300 0.041 0.000 1.260 83 I CB 1.270 39.344 38.000 0.123 0.000 1.390 83 I HN 0.108 nan 8.210 nan 0.000 0.475 84 K N 4.510 124.876 120.400 -0.057 0.000 2.025 84 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 84 K C 0.156 176.728 176.600 -0.047 0.000 1.049 84 K CA 1.272 57.529 56.287 -0.050 0.000 0.933 84 K CB -0.118 32.345 32.500 -0.062 0.000 0.714 84 K HN 0.815 nan 8.250 nan 0.000 0.438 85 N N -1.891 116.770 118.700 -0.064 0.000 3.339 85 N HA -0.082 4.658 4.740 -0.000 0.000 0.275 85 N C -0.023 175.427 175.510 -0.101 0.000 1.514 85 N CA -0.665 52.338 53.050 -0.078 0.000 0.879 85 N CB 0.370 38.806 38.487 -0.084 0.000 1.557 85 N HN -0.093 nan 8.380 nan 0.000 0.524 86 E N -0.395 119.700 120.200 -0.176 0.000 2.338 86 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 86 E C -0.106 176.406 176.600 -0.147 0.000 1.007 86 E CA 1.408 57.700 56.400 -0.179 0.000 0.849 86 E CB -0.520 29.027 29.700 -0.255 0.000 0.774 86 E HN 0.788 nan 8.360 nan 0.000 0.506 87 H N 0.132 119.189 119.070 -0.023 0.000 2.529 87 H HA 0.130 4.686 4.556 -0.000 0.000 0.277 87 H C 0.287 175.560 175.328 -0.091 0.000 1.004 87 H CA -0.461 55.566 56.048 -0.036 0.000 1.167 87 H CB 0.332 30.078 29.762 -0.027 0.000 1.445 87 H HN 0.072 nan 8.280 nan 0.000 0.554 88 Q N 1.916 121.674 119.800 -0.070 0.000 2.269 88 Q HA 0.016 4.356 4.340 -0.000 0.000 0.300 88 Q C -0.812 174.976 176.000 -0.354 0.000 1.070 88 Q CA 0.090 55.727 55.803 -0.277 0.000 0.957 88 Q CB 0.460 28.927 28.738 -0.451 0.000 1.131 88 Q HN 0.130 nan 8.270 nan 0.000 0.377 89 V N 6.450 126.169 119.914 -0.324 0.000 2.394 89 V HA 0.330 4.449 4.120 -0.000 0.000 0.282 89 V C -0.589 175.301 176.094 -0.341 0.000 1.031 89 V CA -0.492 61.676 62.300 -0.219 0.000 0.881 89 V CB 0.664 32.446 31.823 -0.067 0.000 0.982 89 V HN 0.681 nan 8.190 nan 0.000 0.451 90 F N 4.474 124.422 119.950 -0.004 0.000 2.368 90 F HA 0.394 4.921 4.527 -0.000 0.000 0.362 90 F C 0.936 176.760 175.800 0.039 0.000 1.137 90 F CA -0.512 57.480 58.000 -0.013 0.000 1.161 90 F CB 0.482 39.436 39.000 -0.078 0.000 1.265 90 F HN 0.276 nan 8.300 nan 0.000 0.530 91 K N 2.432 122.925 120.400 0.156 0.000 2.298 91 K HA 0.003 4.323 4.320 -0.000 0.000 0.280 91 K C -0.500 176.244 176.600 0.240 0.000 1.032 91 K CA -0.506 55.876 56.287 0.159 0.000 0.958 91 K CB 1.041 33.590 32.500 0.082 0.000 0.978 91 K HN 0.622 nan 8.250 nan 0.000 0.472 92 W N 4.756 126.095 121.300 0.065 0.000 2.287 92 W HA 0.030 4.690 4.660 -0.000 0.000 0.313 92 W C 0.603 177.154 176.519 0.053 0.000 1.267 92 W CA -0.623 56.762 57.345 0.066 0.000 1.201 92 W CB 0.504 30.009 29.460 0.075 0.000 1.196 92 W HN 0.652 nan 8.180 nan 0.000 0.536 93 D N 2.586 122.809 120.400 -0.296 0.000 2.363 93 D HA 0.072 4.712 4.640 -0.000 0.000 0.220 93 D C 1.712 177.564 176.300 -0.747 0.000 0.994 93 D CA 0.820 54.589 54.000 -0.386 0.000 0.890 93 D CB -0.321 40.384 40.800 -0.157 0.000 0.906 93 D HN 0.767 nan 8.370 nan 0.000 0.530 94 G N -0.269 107.465 108.800 -1.777 0.000 2.217 94 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.246 94 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.246 94 G C 0.220 174.649 174.900 -0.785 0.000 0.990 94 G CA 0.137 44.181 45.100 -1.759 0.000 0.627 94 G HN 0.401 nan 8.290 nan 0.000 0.522 95 K N 1.663 121.847 120.400 -0.360 0.000 2.237 95 K HA 0.545 4.865 4.320 -0.000 0.000 0.270 95 K C -2.230 174.603 176.600 0.388 0.000 1.015 95 K CA -1.824 54.498 56.287 0.057 0.000 0.949 95 K CB 0.519 33.053 32.500 0.056 0.000 0.976 95 K HN 0.109 nan 8.250 nan 0.000 0.472 96 P HA 0.092 nan 4.420 nan 0.000 0.268 96 P C -0.696 176.775 177.300 0.284 0.000 1.205 96 P CA 0.058 63.337 63.100 0.299 0.000 0.771 96 P CB 0.703 32.507 31.700 0.174 0.000 0.858 97 R N 1.558 122.212 120.500 0.257 0.000 2.902 97 R HA 0.617 4.957 4.340 -0.000 0.000 0.258 97 R C 1.273 177.664 176.300 0.151 0.000 1.071 97 R CA -0.856 55.410 56.100 0.276 0.000 1.024 97 R CB 1.032 31.563 30.300 0.384 0.000 1.184 97 R HN 0.357 nan 8.270 nan 0.000 0.492 98 A N 1.227 124.160 122.820 0.189 0.000 2.019 98 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 98 A C 0.640 178.034 177.584 -0.316 0.000 1.164 98 A CA 1.300 53.321 52.037 -0.026 0.000 0.644 98 A CB -0.113 18.932 19.000 0.076 0.000 0.805 98 A HN 0.492 nan 8.150 nan 0.000 0.449 99 M N -1.847 117.380 119.600 -0.621 0.000 2.395 99 M HA 0.265 4.745 4.480 -0.000 0.000 0.307 99 M C 0.616 176.642 176.300 -0.457 0.000 1.091 99 M CA -0.476 54.394 55.300 -0.716 0.000 0.919 99 M CB 2.267 34.073 32.600 -1.322 0.000 1.662 99 M HN 0.210 nan 8.290 nan 0.000 0.440 100 K N 1.802 122.020 120.400 -0.305 0.000 2.063 100 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 100 K C 1.450 177.917 176.600 -0.223 0.000 1.048 100 K CA 2.069 58.224 56.287 -0.220 0.000 0.928 100 K CB 0.112 32.519 32.500 -0.155 0.000 0.713 100 K HN 0.722 nan 8.250 nan 0.000 0.442 101 Q N -0.740 118.925 119.800 -0.225 0.000 2.207 101 Q HA -0.229 4.111 4.340 -0.000 0.000 0.215 101 Q C 1.492 177.513 176.000 0.035 0.000 1.006 101 Q CA 2.075 57.808 55.803 -0.116 0.000 0.903 101 Q CB -0.215 28.436 28.738 -0.145 0.000 0.947 101 Q HN 0.566 nan 8.270 nan 0.000 0.414 102 W N 0.373 121.588 121.300 -0.142 0.000 3.139 102 W HA 0.104 4.764 4.660 -0.000 0.000 0.260 102 W C 0.222 176.514 176.519 -0.378 0.000 1.312 102 W CA 0.038 57.287 57.345 -0.160 0.000 1.606 102 W CB 0.036 29.451 29.460 -0.076 0.000 1.118 102 W HN 0.111 nan 8.180 nan 0.000 0.675 103 E N 1.842 121.804 120.200 -0.397 0.000 2.110 103 E HA 0.210 4.560 4.350 -0.000 0.000 0.300 103 E C 0.194 176.085 176.600 -1.181 0.000 1.278 103 E CA 0.030 55.675 56.400 -1.257 0.000 1.365 103 E CB -0.336 28.708 29.700 -1.094 0.000 1.283 103 E HN 0.204 nan 8.360 nan 0.000 0.490 104 R N -0.741 119.391 120.500 -0.613 0.000 2.753 104 R HA 0.259 4.599 4.340 -0.000 0.000 0.272 104 R C -1.574 174.792 176.300 0.109 0.000 1.034 104 R CA -1.083 54.950 56.100 -0.112 0.000 0.869 104 R CB 0.445 30.700 30.300 -0.075 0.000 1.264 104 R HN -0.178 nan 8.270 nan 0.000 0.481 105 D N 1.181 121.695 120.400 0.189 0.000 2.443 105 D HA 0.282 4.922 4.640 -0.000 0.000 0.239 105 D C -0.400 175.982 176.300 0.137 0.000 1.136 105 D CA 0.453 54.561 54.000 0.179 0.000 0.879 105 D CB 0.683 41.570 40.800 0.144 0.000 1.195 105 D HN 0.336 nan 8.370 nan 0.000 0.443 106 L N 1.304 122.629 121.223 0.170 0.000 2.408 106 L HA 0.329 4.669 4.340 -0.000 0.000 0.268 106 L C 0.802 177.816 176.870 0.239 0.000 0.986 106 L CA -0.872 54.070 54.840 0.170 0.000 0.820 106 L CB 2.154 44.292 42.059 0.132 0.000 1.303 106 L HN 0.393 nan 8.230 nan 0.000 0.411 107 T N -1.266 113.399 114.554 0.186 0.000 2.726 107 T HA 0.146 4.496 4.350 -0.000 0.000 0.294 107 T C 0.963 175.847 174.700 0.306 0.000 1.013 107 T CA -0.520 61.702 62.100 0.204 0.000 0.996 107 T CB 0.885 69.839 68.868 0.142 0.000 1.016 107 T HN 0.451 nan 8.240 nan 0.000 0.529 108 L N 0.355 121.776 121.223 0.330 0.000 2.012 108 L HA 0.042 4.381 4.340 -0.000 0.000 0.210 108 L C 2.945 179.931 176.870 0.194 0.000 1.073 108 L CA 1.883 56.916 54.840 0.321 0.000 0.748 108 L CB -1.033 41.196 42.059 0.282 0.000 0.891 108 L HN 0.845 nan 8.230 nan 0.000 0.431 109 R N -0.817 119.780 120.500 0.163 0.000 2.091 109 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 109 R C 2.184 178.562 176.300 0.131 0.000 1.136 109 R CA 1.459 57.640 56.100 0.134 0.000 0.959 109 R CB -0.809 29.555 30.300 0.108 0.000 0.856 109 R HN 0.550 nan 8.270 nan 0.000 0.437 110 G N -0.050 108.827 108.800 0.128 0.000 2.459 110 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 110 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 110 G C 1.527 176.498 174.900 0.117 0.000 1.183 110 G CA 0.844 46.013 45.100 0.116 0.000 0.776 110 G HN 0.493 nan 8.290 nan 0.000 0.552 111 A N 0.578 123.448 122.820 0.083 0.000 1.908 111 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 111 A C 2.431 180.158 177.584 0.237 0.000 1.181 111 A CA 1.409 53.450 52.037 0.006 0.000 0.627 111 A CB -0.360 18.412 19.000 -0.381 0.000 0.818 111 A HN 0.400 nan 8.150 nan 0.000 0.445 112 I N -0.508 120.224 120.570 0.271 0.000 2.163 112 I HA -0.262 3.907 4.170 -0.000 0.000 0.240 112 I C 2.621 178.840 176.117 0.170 0.000 1.081 112 I CA 1.292 62.735 61.300 0.239 0.000 1.353 112 I CB -0.351 37.757 38.000 0.180 0.000 1.054 112 I HN 0.353 nan 8.210 nan 0.000 0.407 113 Q N 0.239 120.130 119.800 0.153 0.000 2.224 113 Q HA -0.111 4.229 4.340 -0.000 0.000 0.203 113 Q C 2.028 178.125 176.000 0.160 0.000 0.970 113 Q CA 1.558 57.443 55.803 0.137 0.000 0.865 113 Q CB -0.351 28.452 28.738 0.109 0.000 0.922 113 Q HN 0.611 nan 8.270 nan 0.000 0.445 114 V N -3.425 116.608 119.914 0.198 0.000 3.596 114 V HA 0.228 4.348 4.120 -0.000 0.000 0.289 114 V C 0.470 176.806 176.094 0.403 0.000 1.336 114 V CA -0.089 62.383 62.300 0.287 0.000 1.137 114 V CB -0.053 31.973 31.823 0.339 0.000 0.966 114 V HN 0.096 nan 8.190 nan 0.000 0.428 115 S N 1.177 117.041 115.700 0.273 0.000 3.477 115 S HA -0.208 4.261 4.470 -0.000 0.000 0.371 115 S C 0.832 175.466 174.600 0.058 0.000 0.965 115 S CA 0.608 58.943 58.200 0.226 0.000 1.239 115 S CB -1.562 61.800 63.200 0.270 0.000 0.918 115 S HN 1.735 nan 8.310 nan 0.000 0.498 116 A N 1.014 123.733 122.820 -0.169 0.000 2.897 116 A HA 0.421 4.741 4.320 -0.000 0.000 0.287 116 A C 1.487 178.639 177.584 -0.719 0.000 1.748 116 A CA 0.062 51.501 52.037 -0.997 0.000 1.397 116 A CB -0.301 18.335 19.000 -0.607 0.000 1.049 116 A HN 0.582 nan 8.150 nan 0.000 0.592 117 V N 3.562 122.912 119.914 -0.940 0.000 2.250 117 V HA -0.267 3.853 4.120 -0.000 0.000 0.253 117 V C -0.091 175.881 176.094 -0.203 0.000 1.065 117 V CA 2.864 64.962 62.300 -0.337 0.000 1.039 117 V CB -1.447 30.220 31.823 -0.260 0.000 0.647 117 V HN 0.648 nan 8.190 nan 0.000 0.446 118 P HA -0.078 nan 4.420 nan 0.000 0.220 118 P C 1.820 179.042 177.300 -0.129 0.000 1.148 118 P CA 1.067 64.095 63.100 -0.119 0.000 0.803 118 P CB -0.075 31.601 31.700 -0.040 0.000 0.782 119 V N -1.417 118.318 119.914 -0.298 0.000 2.307 119 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 119 V C 2.067 177.837 176.094 -0.539 0.000 1.045 119 V CA 1.757 63.760 62.300 -0.495 0.000 1.024 119 V CB -1.368 29.930 31.823 -0.874 0.000 0.651 119 V HN -0.019 nan 8.190 nan 0.000 0.449 120 F N 0.287 120.114 119.950 -0.204 0.000 2.234 120 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 120 F C 2.568 178.435 175.800 0.112 0.000 1.087 120 F CA 1.216 59.152 58.000 -0.107 0.000 1.340 120 F CB -0.650 38.280 39.000 -0.116 0.000 1.031 120 F HN 0.154 nan 8.300 nan 0.000 0.500 121 Q N -0.276 119.714 119.800 0.316 0.000 2.050 121 Q HA -0.280 4.060 4.340 -0.000 0.000 0.202 121 Q C 2.223 178.336 176.000 0.188 0.000 0.980 121 Q CA 1.739 57.726 55.803 0.307 0.000 0.840 121 Q CB -0.355 28.464 28.738 0.134 0.000 0.898 121 Q HN 0.303 nan 8.270 nan 0.000 0.424 122 Q N 0.971 120.821 119.800 0.083 0.000 2.124 122 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 122 Q C 1.742 177.788 176.000 0.077 0.000 0.977 122 Q CA 1.387 57.231 55.803 0.068 0.000 0.850 122 Q CB -0.212 28.551 28.738 0.043 0.000 0.901 122 Q HN 0.402 nan 8.270 nan 0.000 0.429 123 I N 0.067 120.661 120.570 0.039 0.000 2.163 123 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 123 I C 2.215 178.394 176.117 0.103 0.000 1.085 123 I CA 1.226 62.556 61.300 0.050 0.000 1.347 123 I CB -0.528 37.464 38.000 -0.013 0.000 1.044 123 I HN 0.297 nan 8.210 nan 0.000 0.408 124 A N 0.537 123.456 122.820 0.165 0.000 1.902 124 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 124 A C 2.398 180.120 177.584 0.229 0.000 1.181 124 A CA 1.492 53.677 52.037 0.246 0.000 0.623 124 A CB -0.592 18.661 19.000 0.422 0.000 0.818 124 A HN 0.303 nan 8.150 nan 0.000 0.443 125 R N -0.421 120.197 120.500 0.197 0.000 2.105 125 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 125 R C 2.084 178.452 176.300 0.114 0.000 1.135 125 R CA 1.713 57.902 56.100 0.147 0.000 0.967 125 R CB -0.284 30.086 30.300 0.117 0.000 0.861 125 R HN 0.694 nan 8.270 nan 0.000 0.442 126 E N -0.142 120.118 120.200 0.100 0.000 2.107 126 E HA -0.106 4.243 4.350 -0.000 0.000 0.191 126 E C 2.051 178.696 176.600 0.075 0.000 0.982 126 E CA 0.912 57.359 56.400 0.078 0.000 0.809 126 E CB 0.129 29.870 29.700 0.068 0.000 0.756 126 E HN 0.088 nan 8.360 nan 0.000 0.459 127 V N 0.591 120.556 119.914 0.085 0.000 2.261 127 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 127 V C 1.217 177.367 176.094 0.094 0.000 1.047 127 V CA 1.479 63.827 62.300 0.079 0.000 1.015 127 V CB -1.108 30.762 31.823 0.080 0.000 0.642 127 V HN 0.540 nan 8.190 nan 0.000 0.446 128 G N -0.356 108.514 108.800 0.116 0.000 2.730 128 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.686 128 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.686 128 G C 0.496 175.453 174.900 0.096 0.000 1.343 128 G CA 0.231 45.393 45.100 0.103 0.000 0.826 128 G HN 0.506 nan 8.290 nan 0.000 0.582 129 E N -0.542 119.700 120.200 0.069 0.000 2.077 129 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 129 E C 2.388 178.992 176.600 0.007 0.000 0.989 129 E CA 2.061 58.479 56.400 0.030 0.000 0.800 129 E CB -0.166 29.542 29.700 0.014 0.000 0.746 129 E HN 0.520 nan 8.360 nan 0.000 0.452 130 V N 1.469 121.393 119.914 0.016 0.000 2.295 130 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 130 V C 2.648 178.749 176.094 0.012 0.000 1.049 130 V CA 2.242 64.544 62.300 0.003 0.000 1.024 130 V CB -0.596 31.229 31.823 0.004 0.000 0.648 130 V HN 0.282 nan 8.190 nan 0.000 0.447 131 R N -0.886 119.648 120.500 0.057 0.000 2.075 131 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 131 R C 2.265 178.671 176.300 0.177 0.000 1.126 131 R CA 1.701 57.877 56.100 0.127 0.000 0.963 131 R CB -0.473 29.935 30.300 0.180 0.000 0.858 131 R HN 0.386 nan 8.270 nan 0.000 0.435 132 M N 1.264 120.935 119.600 0.119 0.000 2.080 132 M HA -0.228 4.252 4.480 -0.000 0.000 0.260 132 M C 2.228 178.541 176.300 0.021 0.000 1.068 132 M CA 1.812 57.175 55.300 0.105 0.000 1.109 132 M CB -0.262 32.408 32.600 0.117 0.000 1.342 132 M HN -0.054 nan 8.290 nan 0.000 0.405 133 Q N 0.257 120.034 119.800 -0.038 0.000 2.061 133 Q HA -0.226 4.113 4.340 -0.000 0.000 0.204 133 Q C 2.078 178.027 176.000 -0.085 0.000 0.984 133 Q CA 2.495 58.252 55.803 -0.077 0.000 0.846 133 Q CB -0.403 28.288 28.738 -0.080 0.000 0.902 133 Q HN 0.621 nan 8.270 nan 0.000 0.421 134 K N -1.125 119.213 120.400 -0.103 0.000 2.001 134 K HA -0.238 4.082 4.320 -0.000 0.000 0.214 134 K C 1.974 178.377 176.600 -0.328 0.000 1.050 134 K CA 1.864 58.025 56.287 -0.211 0.000 0.934 134 K CB -0.421 31.919 32.500 -0.267 0.000 0.718 134 K HN 0.303 nan 8.250 nan 0.000 0.443 135 Y N 1.077 121.205 120.300 -0.287 0.000 2.224 135 Y HA -0.162 4.388 4.550 -0.000 0.000 0.289 135 Y C 2.118 177.587 175.900 -0.718 0.000 1.146 135 Y CA 1.250 58.975 58.100 -0.625 0.000 1.182 135 Y CB -0.118 37.907 38.460 -0.726 0.000 0.983 135 Y HN 0.058 nan 8.280 nan 0.000 0.524 136 L N -0.293 120.807 121.223 -0.204 0.000 2.201 136 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 136 L C 2.566 179.470 176.870 0.056 0.000 1.105 136 L CA 1.171 56.002 54.840 -0.015 0.000 0.775 136 L CB -0.441 41.674 42.059 0.093 0.000 0.913 136 L HN 0.166 nan 8.230 nan 0.000 0.440 137 K N 1.013 121.395 120.400 -0.031 0.000 2.001 137 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 137 K C 2.056 178.667 176.600 0.019 0.000 1.048 137 K CA 1.381 57.663 56.287 -0.008 0.000 0.932 137 K CB 0.041 32.509 32.500 -0.054 0.000 0.715 137 K HN 0.242 nan 8.250 nan 0.000 0.437 138 K N -0.242 120.127 120.400 -0.052 0.000 2.103 138 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 138 K C 1.917 178.693 176.600 0.293 0.000 1.048 138 K CA 1.281 57.590 56.287 0.037 0.000 0.930 138 K CB -0.188 32.266 32.500 -0.077 0.000 0.716 138 K HN 0.088 nan 8.250 nan 0.000 0.444 139 F N 1.265 121.308 119.950 0.155 0.000 2.748 139 F HA 0.074 4.601 4.527 -0.000 0.000 0.299 139 F C 0.751 176.696 175.800 0.241 0.000 1.154 139 F CA -0.207 57.947 58.000 0.256 0.000 1.446 139 F CB -0.823 38.396 39.000 0.365 0.000 1.112 139 F HN -0.179 nan 8.300 nan 0.000 0.584 140 S N 0.014 115.906 115.700 0.320 0.000 3.477 140 S HA -0.301 4.169 4.470 -0.000 0.000 0.371 140 S C -0.150 174.568 174.600 0.197 0.000 0.965 140 S CA 0.152 58.471 58.200 0.198 0.000 1.239 140 S CB -2.387 60.891 63.200 0.131 0.000 0.918 140 S HN 0.471 nan 8.310 nan 0.000 0.498 141 Y N 2.195 122.566 120.300 0.118 0.000 2.595 141 Y HA 0.453 5.003 4.550 -0.000 0.000 0.347 141 Y C 1.145 177.064 175.900 0.033 0.000 1.025 141 Y CA 0.991 59.111 58.100 0.033 0.000 1.295 141 Y CB -0.199 38.283 38.460 0.037 0.000 1.147 141 Y HN 0.673 nan 8.280 nan 0.000 0.515 142 G N 4.747 113.378 108.800 -0.281 0.000 2.566 142 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.280 142 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.280 142 G C 0.815 175.701 174.900 -0.023 0.000 1.225 142 G CA 0.535 45.531 45.100 -0.173 0.000 0.966 142 G HN 0.978 nan 8.290 nan 0.000 0.560 143 N N 0.371 119.079 118.700 0.014 0.000 2.461 143 N HA 0.105 4.845 4.740 -0.000 0.000 0.188 143 N C 0.939 176.472 175.510 0.037 0.000 1.134 143 N CA 0.941 54.005 53.050 0.023 0.000 0.878 143 N CB 0.088 38.585 38.487 0.017 0.000 0.972 143 N HN 0.891 nan 8.380 nan 0.000 0.456 144 Q N -0.563 119.284 119.800 0.078 0.000 2.494 144 Q HA -0.240 4.100 4.340 -0.000 0.000 0.266 144 Q C -1.045 174.953 176.000 -0.004 0.000 1.053 144 Q CA 0.593 56.437 55.803 0.069 0.000 1.029 144 Q CB -2.208 26.558 28.738 0.047 0.000 1.423 144 Q HN 0.635 nan 8.270 nan 0.000 0.516 145 N N 0.887 119.586 118.700 -0.001 0.000 2.462 145 N HA 0.385 5.125 4.740 -0.000 0.000 0.242 145 N C 0.729 176.164 175.510 -0.124 0.000 1.010 145 N CA -0.215 52.807 53.050 -0.046 0.000 0.939 145 N CB 0.545 39.030 38.487 -0.003 0.000 1.127 145 N HN 0.374 nan 8.380 nan 0.000 0.509 146 I N 0.353 120.754 120.570 -0.282 0.000 3.891 146 I HA 0.328 4.498 4.170 -0.000 0.000 0.331 146 I C -0.273 175.687 176.117 -0.262 0.000 1.406 146 I CA -0.518 60.404 61.300 -0.629 0.000 1.139 146 I CB 0.217 37.580 38.000 -1.062 0.000 1.056 146 I HN 0.184 nan 8.210 nan 0.000 0.399 147 S N 1.874 117.520 115.700 -0.090 0.000 2.568 147 S HA 0.446 4.916 4.470 -0.000 0.000 0.282 147 S C 1.208 175.842 174.600 0.057 0.000 1.338 147 S CA 0.634 58.827 58.200 -0.012 0.000 1.045 147 S CB 1.026 64.222 63.200 -0.007 0.000 0.873 147 S HN 0.837 nan 8.310 nan 0.000 0.516 148 G N 0.690 109.522 108.800 0.052 0.000 2.227 148 G HA2 0.319 4.279 3.960 -0.000 0.000 0.168 148 G HA3 0.319 4.279 3.960 -0.000 0.000 0.168 148 G C 0.393 175.322 174.900 0.049 0.000 1.006 148 G CA -0.191 44.938 45.100 0.049 0.000 0.684 148 G HN 1.786 nan 8.290 nan 0.000 0.489 149 G N -1.086 107.766 108.800 0.087 0.000 2.906 149 G HA2 0.227 4.187 3.960 -0.000 0.000 0.686 149 G HA3 0.227 4.187 3.960 -0.000 0.000 0.686 149 G C 0.419 175.445 174.900 0.211 0.000 1.170 149 G CA -0.054 45.101 45.100 0.092 0.000 0.775 149 G HN 1.308 nan 8.290 nan 0.000 0.630 150 I N 0.765 121.467 120.570 0.221 0.000 2.530 150 I HA -0.016 4.154 4.170 -0.000 0.000 0.257 150 I C 1.924 178.298 176.117 0.427 0.000 1.179 150 I CA 2.368 63.894 61.300 0.377 0.000 1.440 150 I CB 0.013 38.161 38.000 0.245 0.000 1.087 150 I HN 0.633 nan 8.210 nan 0.000 0.440 151 D N -0.677 119.812 120.400 0.148 0.000 2.462 151 D HA 0.035 4.674 4.640 -0.000 0.000 0.221 151 D C 0.979 176.930 176.300 -0.582 0.000 1.173 151 D CA 0.045 54.037 54.000 -0.014 0.000 0.831 151 D CB -0.321 40.509 40.800 0.050 0.000 1.001 151 D HN 0.562 nan 8.370 nan 0.000 0.499 152 K N -0.200 119.812 120.400 -0.646 0.000 2.618 152 K HA 0.065 4.385 4.320 -0.000 0.000 0.205 152 K C 0.914 177.089 176.600 -0.709 0.000 1.445 152 K CA -0.363 55.395 56.287 -0.881 0.000 1.034 152 K CB -1.006 31.226 32.500 -0.447 0.000 1.209 152 K HN 0.051 nan 8.250 nan 0.000 0.627 153 F N 1.615 121.355 119.950 -0.351 0.000 2.192 153 F HA -0.071 4.456 4.527 -0.000 0.000 0.301 153 F C 1.780 177.484 175.800 -0.160 0.000 1.079 153 F CA 0.941 58.839 58.000 -0.171 0.000 1.303 153 F CB -0.938 38.032 39.000 -0.051 0.000 1.024 153 F HN 0.234 nan 8.300 nan 0.000 0.494 154 W N 0.378 121.229 121.300 -0.747 0.000 3.003 154 W HA 0.351 5.011 4.660 -0.000 0.000 0.257 154 W C 0.952 177.335 176.519 -0.226 0.000 1.308 154 W CA 0.106 57.137 57.345 -0.522 0.000 1.529 154 W CB -0.723 28.134 29.460 -1.005 0.000 1.115 154 W HN 0.057 nan 8.180 nan 0.000 0.659 155 L N 1.024 121.826 121.223 -0.702 0.000 2.388 155 L HA 0.184 4.524 4.340 -0.000 0.000 0.209 155 L C 2.126 178.855 176.870 -0.236 0.000 1.061 155 L CA 1.390 55.958 54.840 -0.453 0.000 0.834 155 L CB -0.181 41.489 42.059 -0.648 0.000 1.029 155 L HN 0.181 nan 8.230 nan 0.000 0.473 156 E N -0.931 119.128 120.200 -0.234 0.000 2.744 156 E HA 0.193 4.543 4.350 -0.000 0.000 0.210 156 E C 0.710 177.270 176.600 -0.067 0.000 0.950 156 E CA 0.105 56.433 56.400 -0.119 0.000 1.282 156 E CB 0.217 29.844 29.700 -0.122 0.000 1.123 156 E HN 0.133 nan 8.360 nan 0.000 0.544 157 G N 0.947 109.715 108.800 -0.053 0.000 2.714 157 G HA2 0.091 4.051 3.960 -0.000 0.000 0.197 157 G HA3 0.091 4.051 3.960 -0.000 0.000 0.197 157 G C 0.600 175.535 174.900 0.058 0.000 1.449 157 G CA -0.110 45.005 45.100 0.025 0.000 1.065 157 G HN -0.012 nan 8.290 nan 0.000 0.575 158 Q N -1.000 118.851 119.800 0.085 0.000 2.282 158 Q HA 0.226 4.566 4.340 -0.000 0.000 0.206 158 Q C 0.344 176.399 176.000 0.091 0.000 0.878 158 Q CA -0.506 55.337 55.803 0.067 0.000 0.944 158 Q CB 0.307 29.068 28.738 0.038 0.000 1.100 158 Q HN 0.255 nan 8.270 nan 0.000 0.509 159 L N 2.229 123.543 121.223 0.151 0.000 2.410 159 L HA 0.161 4.500 4.340 -0.000 0.000 0.273 159 L C -0.480 176.493 176.870 0.172 0.000 1.152 159 L CA 0.632 55.581 54.840 0.183 0.000 0.855 159 L CB 0.335 42.580 42.059 0.309 0.000 1.129 159 L HN -0.115 nan 8.230 nan 0.000 0.463 160 R N 5.978 126.562 120.500 0.139 0.000 2.725 160 R HA 0.631 4.971 4.340 -0.000 0.000 0.277 160 R C -1.427 174.923 176.300 0.084 0.000 0.987 160 R CA -0.700 55.477 56.100 0.129 0.000 0.901 160 R CB 1.923 32.259 30.300 0.060 0.000 1.207 160 R HN 0.796 nan 8.270 nan 0.000 0.463 161 I N 0.451 121.098 120.570 0.130 0.000 2.775 161 I HA 0.291 4.461 4.170 -0.000 0.000 0.295 161 I C -0.315 175.951 176.117 0.250 0.000 1.287 161 I CA -0.341 60.972 61.300 0.022 0.000 1.029 161 I CB 2.324 40.138 38.000 -0.310 0.000 1.282 161 I HN 0.803 nan 8.210 nan 0.000 0.426 162 S N 5.125 120.926 115.700 0.169 0.000 2.652 162 S HA 0.584 5.054 4.470 -0.000 0.000 0.270 162 S C 1.078 175.913 174.600 0.391 0.000 1.243 162 S CA 0.038 58.413 58.200 0.291 0.000 0.999 162 S CB 1.776 65.057 63.200 0.135 0.000 0.973 162 S HN 0.834 nan 8.310 nan 0.000 0.544 163 A N 1.235 124.328 122.820 0.456 0.000 1.908 163 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 163 A C 2.132 179.851 177.584 0.225 0.000 1.181 163 A CA 1.727 54.020 52.037 0.427 0.000 0.627 163 A CB -1.407 17.794 19.000 0.334 0.000 0.818 163 A HN 0.810 nan 8.150 nan 0.000 0.445 164 V N 0.477 120.483 119.914 0.152 0.000 2.287 164 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 164 V C 2.338 178.463 176.094 0.053 0.000 1.053 164 V CA 2.366 64.718 62.300 0.087 0.000 1.027 164 V CB -1.089 30.771 31.823 0.062 0.000 0.646 164 V HN 0.778 nan 8.190 nan 0.000 0.447 165 N N -0.853 117.872 118.700 0.041 0.000 2.166 165 N HA -0.202 4.538 4.740 -0.000 0.000 0.186 165 N C 2.006 177.506 175.510 -0.017 0.000 1.019 165 N CA 0.895 53.938 53.050 -0.013 0.000 0.856 165 N CB 0.018 38.461 38.487 -0.072 0.000 0.993 165 N HN 0.476 nan 8.380 nan 0.000 0.426 166 Q N 0.333 120.127 119.800 -0.009 0.000 2.030 166 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 166 Q C 2.432 178.476 176.000 0.074 0.000 0.986 166 Q CA 1.925 57.734 55.803 0.011 0.000 0.843 166 Q CB -0.645 28.091 28.738 -0.004 0.000 0.904 166 Q HN 0.520 nan 8.270 nan 0.000 0.420 167 V N -1.331 118.612 119.914 0.048 0.000 2.490 167 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 167 V C 1.802 177.793 176.094 -0.171 0.000 1.061 167 V CA 1.912 64.201 62.300 -0.018 0.000 1.064 167 V CB -0.686 31.163 31.823 0.044 0.000 0.670 167 V HN 0.225 nan 8.190 nan 0.000 0.461 168 E N 0.057 120.198 120.200 -0.100 0.000 2.072 168 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 168 E C 1.902 178.411 176.600 -0.152 0.000 0.985 168 E CA 1.555 57.868 56.400 -0.146 0.000 0.801 168 E CB -0.317 29.348 29.700 -0.057 0.000 0.750 168 E HN 0.723 nan 8.360 nan 0.000 0.452 169 F N 1.492 121.329 119.950 -0.189 0.000 2.102 169 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 169 F C 1.853 177.496 175.800 -0.261 0.000 1.105 169 F CA 1.315 59.213 58.000 -0.170 0.000 1.239 169 F CB -0.155 38.805 39.000 -0.067 0.000 0.991 169 F HN -0.094 nan 8.300 nan 0.000 0.474 170 L N 0.150 121.172 121.223 -0.335 0.000 2.083 170 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 170 L C 2.526 178.933 176.870 -0.773 0.000 1.083 170 L CA 1.836 56.377 54.840 -0.498 0.000 0.752 170 L CB -0.877 41.111 42.059 -0.118 0.000 0.899 170 L HN 0.275 nan 8.230 nan 0.000 0.433 171 E N 0.076 119.693 120.200 -0.971 0.000 2.077 171 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 171 E C 2.204 178.438 176.600 -0.610 0.000 0.989 171 E CA 1.586 57.258 56.400 -1.215 0.000 0.800 171 E CB 0.126 29.082 29.700 -1.239 0.000 0.746 171 E HN 0.375 nan 8.360 nan 0.000 0.452 172 S N 0.772 116.159 115.700 -0.522 0.000 2.368 172 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 172 S C 1.822 176.138 174.600 -0.473 0.000 1.030 172 S CA 0.976 58.931 58.200 -0.408 0.000 0.999 172 S CB -0.349 62.647 63.200 -0.341 0.000 0.844 172 S HN 0.280 nan 8.310 nan 0.000 0.459 173 L N 1.142 121.966 121.223 -0.665 0.000 1.989 173 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 173 L C 2.072 178.643 176.870 -0.498 0.000 1.071 173 L CA 1.915 56.376 54.840 -0.632 0.000 0.749 173 L CB -1.150 40.452 42.059 -0.762 0.000 0.890 173 L HN 0.385 nan 8.230 nan 0.000 0.431 174 Y N -0.037 119.831 120.300 -0.721 0.000 2.165 174 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 174 Y C 1.975 177.679 175.900 -0.326 0.000 1.155 174 Y CA 2.014 59.745 58.100 -0.615 0.000 1.164 174 Y CB -0.340 37.728 38.460 -0.654 0.000 0.978 174 Y HN 0.240 nan 8.280 nan 0.000 0.513 175 L N 0.950 121.947 121.223 -0.376 0.000 2.627 175 L HA -0.028 4.312 4.340 -0.000 0.000 0.233 175 L C 0.288 176.989 176.870 -0.282 0.000 1.144 175 L CA 0.516 55.156 54.840 -0.334 0.000 0.892 175 L CB -0.547 41.410 42.059 -0.170 0.000 1.039 175 L HN 0.312 nan 8.230 nan 0.000 0.442 176 N N 0.351 118.875 118.700 -0.293 0.000 2.714 176 N HA -0.222 4.518 4.740 -0.000 0.000 0.250 176 N C 0.705 176.111 175.510 -0.175 0.000 1.117 176 N CA 0.970 53.889 53.050 -0.219 0.000 0.719 176 N CB -1.024 37.358 38.487 -0.175 0.000 1.081 176 N HN 0.474 nan 8.380 nan 0.000 0.557 177 K N 0.113 120.395 120.400 -0.197 0.000 2.393 177 K HA 0.198 4.518 4.320 -0.000 0.000 0.193 177 K C 0.926 177.456 176.600 -0.117 0.000 1.026 177 K CA 0.123 56.325 56.287 -0.142 0.000 1.064 177 K CB 0.363 32.780 32.500 -0.138 0.000 0.833 177 K HN 0.231 nan 8.250 nan 0.000 0.521 178 L N 1.137 122.255 121.223 -0.176 0.000 2.473 178 L HA 0.020 4.360 4.340 -0.000 0.000 0.268 178 L C 0.463 177.370 176.870 0.062 0.000 1.215 178 L CA -0.093 54.676 54.840 -0.119 0.000 0.823 178 L CB 0.757 42.564 42.059 -0.420 0.000 1.099 178 L HN -0.062 nan 8.230 nan 0.000 0.483 179 S N 1.919 117.780 115.700 0.267 0.000 4.139 179 S HA 0.478 4.948 4.470 -0.000 0.000 0.215 179 S C 0.063 174.878 174.600 0.358 0.000 1.390 179 S CA -0.348 58.005 58.200 0.257 0.000 0.885 179 S CB -0.452 62.872 63.200 0.208 0.000 1.560 179 S HN 0.630 nan 8.310 nan 0.000 0.449 180 A N 1.607 124.556 122.820 0.215 0.000 2.609 180 A HA 0.767 5.087 4.320 -0.000 0.000 0.291 180 A C 0.047 177.675 177.584 0.072 0.000 1.096 180 A CA -0.938 51.208 52.037 0.181 0.000 0.684 180 A CB 0.621 19.719 19.000 0.163 0.000 1.282 180 A HN 0.544 nan 8.150 nan 0.000 0.412 181 S N 0.428 116.158 115.700 0.049 0.000 2.573 181 S HA 0.170 4.640 4.470 -0.000 0.000 0.277 181 S C 1.023 175.614 174.600 -0.014 0.000 1.346 181 S CA 0.513 58.722 58.200 0.015 0.000 1.034 181 S CB 0.838 64.045 63.200 0.011 0.000 0.879 181 S HN 0.897 nan 8.310 nan 0.000 0.528 182 K N 1.148 121.531 120.400 -0.028 0.000 2.074 182 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 182 K C 2.218 178.792 176.600 -0.044 0.000 1.048 182 K CA 1.984 58.241 56.287 -0.050 0.000 0.926 182 K CB -0.343 32.127 32.500 -0.051 0.000 0.713 182 K HN 0.898 nan 8.250 nan 0.000 0.444 183 E N 0.257 120.439 120.200 -0.030 0.000 2.058 183 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 183 E C 1.574 178.158 176.600 -0.026 0.000 0.997 183 E CA 1.534 57.919 56.400 -0.026 0.000 0.801 183 E CB -0.082 29.605 29.700 -0.022 0.000 0.746 183 E HN 0.325 nan 8.360 nan 0.000 0.450 184 N N 0.518 119.204 118.700 -0.022 0.000 2.188 184 N HA -0.143 4.597 4.740 -0.000 0.000 0.184 184 N C 1.863 177.357 175.510 -0.027 0.000 1.018 184 N CA 1.208 54.246 53.050 -0.020 0.000 0.858 184 N CB -0.217 38.263 38.487 -0.011 0.000 0.989 184 N HN 0.386 nan 8.380 nan 0.000 0.426 185 Q N 0.469 120.241 119.800 -0.048 0.000 2.046 185 Q HA 0.013 4.353 4.340 -0.000 0.000 0.200 185 Q C 2.238 178.214 176.000 -0.039 0.000 0.975 185 Q CA 0.720 56.476 55.803 -0.077 0.000 0.836 185 Q CB -0.152 28.507 28.738 -0.132 0.000 0.896 185 Q HN 0.323 nan 8.270 nan 0.000 0.428 186 L N 0.537 121.741 121.223 -0.032 0.000 2.021 186 L HA -0.274 4.066 4.340 -0.000 0.000 0.215 186 L C 2.391 179.281 176.870 0.032 0.000 1.074 186 L CA 1.292 56.133 54.840 0.001 0.000 0.760 186 L CB -0.532 41.520 42.059 -0.011 0.000 0.889 186 L HN 0.280 nan 8.230 nan 0.000 0.433 187 I N -1.016 119.561 120.570 0.012 0.000 2.163 187 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 187 I C 2.392 178.542 176.117 0.056 0.000 1.085 187 I CA 1.313 62.624 61.300 0.019 0.000 1.347 187 I CB -0.299 37.696 38.000 -0.008 0.000 1.044 187 I HN 0.041 nan 8.210 nan 0.000 0.408 188 V N 0.456 120.402 119.914 0.054 0.000 2.379 188 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 188 V C 2.391 178.573 176.094 0.147 0.000 1.044 188 V CA 1.617 63.966 62.300 0.081 0.000 1.036 188 V CB -0.649 31.199 31.823 0.041 0.000 0.664 188 V HN 0.349 nan 8.190 nan 0.000 0.453 189 K N 0.147 120.652 120.400 0.176 0.000 2.015 189 K HA -0.300 4.020 4.320 -0.000 0.000 0.216 189 K C 2.271 179.072 176.600 0.335 0.000 1.052 189 K CA 2.335 58.811 56.287 0.314 0.000 0.937 189 K CB -0.260 32.401 32.500 0.269 0.000 0.719 189 K HN 0.562 nan 8.250 nan 0.000 0.446 190 E N 0.283 120.617 120.200 0.223 0.000 2.106 190 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 190 E C 1.830 178.501 176.600 0.119 0.000 0.984 190 E CA 0.936 57.439 56.400 0.171 0.000 0.806 190 E CB -0.041 29.729 29.700 0.117 0.000 0.750 190 E HN 0.351 nan 8.360 nan 0.000 0.458 191 A N 0.764 123.655 122.820 0.118 0.000 2.019 191 A HA -0.109 4.210 4.320 -0.000 0.000 0.219 191 A C 2.030 179.672 177.584 0.097 0.000 1.164 191 A CA 0.886 52.986 52.037 0.105 0.000 0.644 191 A CB -0.396 18.673 19.000 0.115 0.000 0.805 191 A HN 0.332 nan 8.150 nan 0.000 0.449 192 L N -0.089 121.201 121.223 0.112 0.000 2.558 192 L HA 0.054 4.394 4.340 -0.000 0.000 0.225 192 L C 0.186 177.036 176.870 -0.034 0.000 1.128 192 L CA -0.403 54.479 54.840 0.070 0.000 0.868 192 L CB -0.018 42.094 42.059 0.088 0.000 1.006 192 L HN 0.050 nan 8.230 nan 0.000 0.454 193 V N 1.122 120.980 119.914 -0.095 0.000 2.509 193 V HA -0.108 4.012 4.120 -0.000 0.000 0.297 193 V C 1.487 177.509 176.094 -0.119 0.000 1.014 193 V CA 1.361 63.493 62.300 -0.281 0.000 1.127 193 V CB 0.633 32.312 31.823 -0.238 0.000 0.925 193 V HN 0.509 nan 8.190 nan 0.000 0.480 194 T N 0.717 115.210 114.554 -0.101 0.000 2.959 194 T HA 0.273 4.623 4.350 -0.000 0.000 0.254 194 T C 0.308 175.022 174.700 0.022 0.000 1.003 194 T CA -0.050 62.061 62.100 0.017 0.000 0.950 194 T CB 0.509 69.456 68.868 0.132 0.000 1.090 194 T HN 0.623 nan 8.240 nan 0.000 0.503 195 E N 0.212 120.408 120.200 -0.006 0.000 2.304 195 E HA 0.616 4.966 4.350 -0.000 0.000 0.277 195 E C -1.950 174.624 176.600 -0.043 0.000 0.898 195 E CA -0.851 55.558 56.400 0.016 0.000 0.764 195 E CB 2.099 31.872 29.700 0.122 0.000 1.216 195 E HN 0.362 nan 8.360 nan 0.000 0.419 196 A N 2.654 125.418 122.820 -0.094 0.000 2.343 196 A HA 0.905 5.224 4.320 -0.000 0.000 0.316 196 A C -1.054 176.378 177.584 -0.255 0.000 1.104 196 A CA -0.026 51.918 52.037 -0.155 0.000 0.768 196 A CB 1.551 20.485 19.000 -0.111 0.000 1.213 196 A HN 0.606 nan 8.150 nan 0.000 0.456 197 A N 2.798 125.362 122.820 -0.427 0.000 2.532 197 A HA 0.873 5.193 4.320 -0.000 0.000 0.290 197 A C -2.331 175.055 177.584 -0.330 0.000 1.143 197 A CA -1.537 50.202 52.037 -0.497 0.000 0.728 197 A CB 0.550 18.937 19.000 -1.022 0.000 1.317 197 A HN 0.442 nan 8.150 nan 0.000 0.414 198 P HA -0.124 nan 4.420 nan 0.000 0.218 198 P C 0.858 178.110 177.300 -0.080 0.000 1.148 198 P CA 1.612 64.644 63.100 -0.114 0.000 0.822 198 P CB 0.322 31.979 31.700 -0.073 0.000 0.784 199 E N -1.116 119.025 120.200 -0.098 0.000 2.460 199 E HA 0.001 4.351 4.350 -0.000 0.000 0.200 199 E C 0.162 176.851 176.600 0.148 0.000 1.011 199 E CA 0.174 56.600 56.400 0.043 0.000 0.912 199 E CB -0.215 29.556 29.700 0.118 0.000 0.953 199 E HN 0.387 nan 8.360 nan 0.000 0.494 200 Y N -1.312 119.004 120.300 0.027 0.000 2.609 200 Y HA 0.671 5.221 4.550 -0.000 0.000 0.336 200 Y C -1.702 174.206 175.900 0.013 0.000 1.129 200 Y CA -1.842 56.279 58.100 0.034 0.000 1.040 200 Y CB 1.032 39.512 38.460 0.033 0.000 1.310 200 Y HN -0.146 nan 8.280 nan 0.000 0.460 201 L N 2.954 124.320 121.223 0.239 0.000 2.376 201 L HA 0.745 5.085 4.340 -0.000 0.000 0.275 201 L C -1.340 175.579 176.870 0.083 0.000 0.987 201 L CA -0.878 54.011 54.840 0.082 0.000 0.828 201 L CB 1.949 44.040 42.059 0.054 0.000 1.249 201 L HN 0.698 nan 8.230 nan 0.000 0.409 202 V N 4.351 124.269 119.914 0.006 0.000 2.439 202 V HA 0.408 4.528 4.120 -0.000 0.000 0.282 202 V C -0.733 175.144 176.094 -0.361 0.000 1.039 202 V CA -0.621 61.650 62.300 -0.047 0.000 0.913 202 V CB 1.212 33.104 31.823 0.115 0.000 0.983 202 V HN 0.697 nan 8.190 nan 0.000 0.460 203 H N 2.230 120.981 119.070 -0.532 0.000 2.505 203 H HA 0.766 5.321 4.556 -0.000 0.000 0.338 203 H C 0.037 175.039 175.328 -0.543 0.000 1.057 203 H CA -0.199 55.412 56.048 -0.729 0.000 1.202 203 H CB 1.718 30.455 29.762 -1.708 0.000 1.466 203 H HN 0.831 nan 8.280 nan 0.000 0.499 204 S N 2.088 117.712 115.700 -0.126 0.000 2.588 204 S HA 0.724 5.194 4.470 -0.000 0.000 0.269 204 S C -1.323 173.354 174.600 0.129 0.000 1.157 204 S CA -1.115 57.062 58.200 -0.039 0.000 0.824 204 S CB 2.621 65.892 63.200 0.117 0.000 1.126 204 S HN 0.433 nan 8.310 nan 0.000 0.464 205 K N 1.154 121.659 120.400 0.175 0.000 2.535 205 K HA 0.598 4.918 4.320 -0.000 0.000 0.251 205 K C -0.552 176.301 176.600 0.422 0.000 0.942 205 K CA -0.051 56.382 56.287 0.243 0.000 0.798 205 K CB 1.901 34.467 32.500 0.111 0.000 1.267 205 K HN 1.017 nan 8.250 nan 0.000 0.434 206 T N -0.136 114.681 114.554 0.438 0.000 2.874 206 T HA 0.838 5.188 4.350 -0.000 0.000 0.281 206 T C 0.388 175.307 174.700 0.365 0.000 0.994 206 T CA -0.510 61.865 62.100 0.457 0.000 1.015 206 T CB 1.538 70.592 68.868 0.310 0.000 1.028 206 T HN 0.594 nan 8.240 nan 0.000 0.523 207 G N -0.057 109.018 108.800 0.458 0.000 2.690 207 G HA2 0.609 4.569 3.960 -0.000 0.000 0.293 207 G HA3 0.609 4.569 3.960 -0.000 0.000 0.293 207 G C -2.118 173.130 174.900 0.581 0.000 1.399 207 G CA -0.828 44.549 45.100 0.462 0.000 0.890 207 G HN 0.769 nan 8.290 nan 0.000 0.485 208 F N 1.482 121.616 119.950 0.306 0.000 2.839 208 F HA 0.433 4.960 4.527 -0.000 0.000 0.344 208 F C 0.846 176.767 175.800 0.202 0.000 1.242 208 F CA -0.924 57.216 58.000 0.234 0.000 1.091 208 F CB 1.636 40.743 39.000 0.178 0.000 1.374 208 F HN 0.547 nan 8.300 nan 0.000 0.553 209 S N 3.132 118.773 115.700 -0.099 0.000 2.470 209 S HA 0.624 5.094 4.470 -0.000 0.000 0.225 209 S C 0.856 175.173 174.600 -0.472 0.000 1.006 209 S CA 0.490 58.589 58.200 -0.168 0.000 0.934 209 S CB -0.239 62.971 63.200 0.016 0.000 0.778 209 S HN 1.948 nan 8.310 nan 0.000 0.517 210 G N 0.115 108.298 108.800 -1.028 0.000 2.351 210 G HA2 0.121 4.081 3.960 -0.000 0.000 0.353 210 G HA3 0.121 4.081 3.960 -0.000 0.000 0.353 210 G C 0.145 174.859 174.900 -0.311 0.000 1.358 210 G CA -0.240 44.387 45.100 -0.788 0.000 0.995 210 G HN 0.971 nan 8.290 nan 0.000 0.611 211 V N -1.134 118.763 119.914 -0.029 0.000 3.235 211 V HA 0.526 4.645 4.120 -0.000 0.000 0.259 211 V C 2.213 178.345 176.094 0.064 0.000 1.133 211 V CA 1.806 64.186 62.300 0.134 0.000 1.128 211 V CB -0.778 31.141 31.823 0.160 0.000 0.757 211 V HN 2.925 nan 8.190 nan 0.000 0.469 212 G N 1.596 110.404 108.800 0.013 0.000 2.611 212 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.301 212 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.301 212 G C 0.302 175.217 174.900 0.025 0.000 1.233 212 G CA 1.650 46.760 45.100 0.015 0.000 0.993 212 G HN 1.605 nan 8.290 nan 0.000 0.553 213 T N -3.629 110.942 114.554 0.029 0.000 2.858 213 T HA 0.736 5.086 4.350 -0.000 0.000 0.285 213 T C 0.886 175.605 174.700 0.032 0.000 1.052 213 T CA 0.581 62.697 62.100 0.028 0.000 1.009 213 T CB 2.206 71.087 68.868 0.021 0.000 1.241 213 T HN 0.562 nan 8.240 nan 0.000 0.542 214 E N 0.202 120.419 120.200 0.028 0.000 2.106 214 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 214 E C 2.168 178.784 176.600 0.027 0.000 0.984 214 E CA 1.533 57.950 56.400 0.028 0.000 0.806 214 E CB -0.062 29.653 29.700 0.024 0.000 0.750 214 E HN 0.694 nan 8.360 nan 0.000 0.458 215 S N -0.131 115.583 115.700 0.024 0.000 2.461 215 S HA 0.001 4.471 4.470 -0.000 0.000 0.228 215 S C 0.400 175.017 174.600 0.027 0.000 1.005 215 S CA 0.359 58.572 58.200 0.023 0.000 0.942 215 S CB -0.008 63.203 63.200 0.018 0.000 0.776 215 S HN 0.134 nan 8.310 nan 0.000 0.514 216 N N 2.129 120.847 118.700 0.030 0.000 2.762 216 N HA 0.314 5.054 4.740 -0.000 0.000 0.252 216 N C -3.107 172.428 175.510 0.041 0.000 1.269 216 N CA -1.236 51.836 53.050 0.036 0.000 0.799 216 N CB 1.905 40.411 38.487 0.031 0.000 1.173 216 N HN 0.221 nan 8.380 nan 0.000 0.516 217 P HA 0.122 nan 4.420 nan 0.000 0.272 217 P C 0.555 177.888 177.300 0.055 0.000 1.230 217 P CA -0.019 63.112 63.100 0.051 0.000 0.788 217 P CB 0.869 32.596 31.700 0.044 0.000 0.949 218 G N 0.121 108.959 108.800 0.064 0.000 2.570 218 G HA2 0.395 4.355 3.960 -0.000 0.000 0.276 218 G HA3 0.395 4.355 3.960 -0.000 0.000 0.276 218 G C -0.807 174.128 174.900 0.059 0.000 1.346 218 G CA -0.373 44.763 45.100 0.060 0.000 1.034 218 G HN 0.501 nan 8.290 nan 0.000 0.512 219 V N -0.947 119.004 119.914 0.062 0.000 2.735 219 V HA 0.797 4.917 4.120 -0.000 0.000 0.310 219 V C -0.288 175.882 176.094 0.127 0.000 1.061 219 V CA -0.226 62.038 62.300 -0.061 0.000 0.913 219 V CB 1.654 33.333 31.823 -0.240 0.000 1.005 219 V HN 1.325 nan 8.190 nan 0.000 0.428 220 A N 5.230 128.086 122.820 0.060 0.000 2.365 220 A HA 0.903 5.223 4.320 -0.000 0.000 0.318 220 A C -1.679 176.023 177.584 0.196 0.000 1.091 220 A CA -0.585 51.611 52.037 0.264 0.000 0.763 220 A CB 1.167 20.311 19.000 0.240 0.000 1.248 220 A HN 0.896 nan 8.150 nan 0.000 0.442 221 W N -0.005 121.497 121.300 0.337 0.000 2.799 221 W HA 0.668 5.328 4.660 -0.000 0.000 0.349 221 W C -0.988 175.867 176.519 0.561 0.000 1.100 221 W CA 0.034 57.623 57.345 0.407 0.000 1.174 221 W CB 1.841 31.497 29.460 0.327 0.000 1.427 221 W HN 0.723 nan 8.180 nan 0.000 0.547 222 W N 4.020 125.758 121.300 0.730 0.000 2.968 222 W HA 0.597 5.256 4.660 -0.000 0.000 0.337 222 W C -1.656 175.248 176.519 0.643 0.000 1.060 222 W CA -1.506 56.177 57.345 0.564 0.000 1.240 222 W CB 0.900 30.605 29.460 0.408 0.000 1.370 222 W HN 0.312 nan 8.180 nan 0.000 0.459 223 V N 4.297 124.297 119.914 0.145 0.000 3.040 223 V HA 1.091 5.211 4.120 -0.000 0.000 0.312 223 V C -0.148 175.498 176.094 -0.746 0.000 1.115 223 V CA -0.139 62.028 62.300 -0.221 0.000 0.998 223 V CB 1.284 33.107 31.823 -0.001 0.000 1.042 223 V HN 1.359 nan 8.190 nan 0.000 0.433 224 G N 1.619 109.682 108.800 -1.227 0.000 2.367 224 G HA2 0.490 4.450 3.960 -0.000 0.000 0.272 224 G HA3 0.490 4.450 3.960 -0.000 0.000 0.272 224 G C -1.817 172.709 174.900 -0.623 0.000 1.271 224 G CA -0.051 44.549 45.100 -0.833 0.000 0.893 224 G HN 2.293 nan 8.290 nan 0.000 0.485 225 W N -0.909 120.198 121.300 -0.321 0.000 3.137 225 W HA 0.743 5.402 4.660 -0.000 0.000 0.324 225 W C -1.449 175.150 176.519 0.133 0.000 1.253 225 W CA -1.406 55.890 57.345 -0.082 0.000 1.183 225 W CB 1.400 30.731 29.460 -0.215 0.000 1.424 225 W HN 0.552 nan 8.180 nan 0.000 0.566 226 V N 2.308 122.360 119.914 0.230 0.000 2.409 226 V HA 0.308 4.428 4.120 -0.000 0.000 0.291 226 V C -0.544 175.653 176.094 0.171 0.000 1.020 226 V CA -0.901 61.494 62.300 0.159 0.000 0.848 226 V CB 1.222 33.105 31.823 0.100 0.000 0.990 226 V HN 0.615 nan 8.190 nan 0.000 0.430 227 E N 3.465 123.790 120.200 0.209 0.000 2.089 227 E HA 0.446 4.796 4.350 -0.000 0.000 0.284 227 E C -0.402 176.323 176.600 0.208 0.000 1.023 227 E CA -0.448 56.063 56.400 0.185 0.000 0.819 227 E CB 1.096 30.966 29.700 0.283 0.000 1.076 227 E HN 0.500 nan 8.360 nan 0.000 0.396 228 K N 4.057 124.567 120.400 0.183 0.000 2.535 228 K HA 0.156 4.476 4.320 -0.000 0.000 0.253 228 K C -0.237 176.459 176.600 0.160 0.000 0.953 228 K CA -0.359 56.057 56.287 0.216 0.000 0.863 228 K CB 0.597 33.241 32.500 0.240 0.000 1.111 228 K HN 0.558 nan 8.250 nan 0.000 0.431 229 E N 1.710 121.996 120.200 0.143 0.000 3.333 229 E HA -0.374 3.976 4.350 -0.000 0.000 0.342 229 E C -0.312 176.340 176.600 0.085 0.000 1.501 229 E CA 2.714 59.176 56.400 0.102 0.000 1.770 229 E CB -1.421 28.334 29.700 0.092 0.000 1.817 229 E HN 0.704 nan 8.360 nan 0.000 0.485 230 T N -1.452 113.139 114.554 0.062 0.000 3.163 230 T HA 0.330 4.680 4.350 -0.000 0.000 0.252 230 T C 0.381 175.084 174.700 0.005 0.000 1.056 230 T CA 0.579 62.706 62.100 0.046 0.000 0.947 230 T CB 0.187 69.079 68.868 0.040 0.000 1.016 230 T HN 0.438 nan 8.240 nan 0.000 0.554 231 E N 0.943 121.132 120.200 -0.019 0.000 2.250 231 E HA 0.576 4.926 4.350 -0.000 0.000 0.269 231 E C -1.204 175.254 176.600 -0.237 0.000 1.018 231 E CA -0.850 55.454 56.400 -0.160 0.000 0.873 231 E CB 1.651 31.231 29.700 -0.200 0.000 1.134 231 E HN 0.139 nan 8.360 nan 0.000 0.403 232 V N 3.617 123.244 119.914 -0.479 0.000 2.638 232 V HA 0.383 4.502 4.120 -0.000 0.000 0.306 232 V C -1.306 174.277 176.094 -0.851 0.000 1.052 232 V CA -0.787 61.150 62.300 -0.605 0.000 0.885 232 V CB 1.199 32.486 31.823 -0.894 0.000 0.999 232 V HN 0.593 nan 8.190 nan 0.000 0.424 233 Y N 3.731 123.774 120.300 -0.428 0.000 2.328 233 Y HA 0.682 5.232 4.550 -0.000 0.000 0.336 233 Y C -0.365 175.363 175.900 -0.286 0.000 0.960 233 Y CA -0.665 57.273 58.100 -0.270 0.000 1.134 233 Y CB 1.529 39.954 38.460 -0.059 0.000 1.166 233 Y HN 0.517 nan 8.280 nan 0.000 0.464 234 F N 4.728 124.793 119.950 0.193 0.000 2.399 234 F HA 0.575 5.102 4.527 -0.000 0.000 0.334 234 F C -0.246 175.662 175.800 0.179 0.000 1.097 234 F CA -1.203 56.873 58.000 0.127 0.000 1.076 234 F CB 0.798 39.781 39.000 -0.030 0.000 1.162 234 F HN 0.334 nan 8.300 nan 0.000 0.495 235 F N 0.388 120.457 119.950 0.198 0.000 2.626 235 F HA 0.945 5.471 4.527 -0.000 0.000 0.311 235 F C -1.331 174.549 175.800 0.134 0.000 1.088 235 F CA -1.618 56.406 58.000 0.039 0.000 0.949 235 F CB 1.593 40.614 39.000 0.035 0.000 1.322 235 F HN 0.601 nan 8.300 nan 0.000 0.461 236 A N 2.656 125.684 122.820 0.347 0.000 2.465 236 A HA 0.682 5.002 4.320 -0.000 0.000 0.292 236 A C -2.387 175.618 177.584 0.702 0.000 1.041 236 A CA -0.442 51.876 52.037 0.469 0.000 0.718 236 A CB 0.850 20.074 19.000 0.373 0.000 1.266 236 A HN 0.987 nan 8.150 nan 0.000 0.403 237 F N 3.446 123.821 119.950 0.707 0.000 2.495 237 F HA 0.702 5.228 4.527 -0.000 0.000 0.327 237 F C -0.256 175.762 175.800 0.364 0.000 1.103 237 F CA -0.395 57.981 58.000 0.627 0.000 0.949 237 F CB 1.790 41.172 39.000 0.637 0.000 1.142 237 F HN 0.779 nan 8.300 nan 0.000 0.457 238 N N 5.315 123.664 118.700 -0.585 0.000 2.357 238 N HA 0.719 5.459 4.740 -0.000 0.000 0.284 238 N C -1.605 173.329 175.510 -0.960 0.000 1.236 238 N CA -0.928 51.615 53.050 -0.845 0.000 0.774 238 N CB 2.004 39.628 38.487 -1.438 0.000 1.534 238 N HN 0.717 nan 8.380 nan 0.000 0.478 239 M N -1.584 117.652 119.600 -0.607 0.000 2.520 239 M HA 0.565 5.045 4.480 -0.000 0.000 0.283 239 M C -1.883 174.261 176.300 -0.261 0.000 1.237 239 M CA -0.896 54.198 55.300 -0.343 0.000 0.885 239 M CB 1.992 34.573 32.600 -0.031 0.000 1.727 239 M HN 0.185 nan 8.290 nan 0.000 0.468 240 D N 2.505 122.801 120.400 -0.173 0.000 2.424 240 D HA 0.478 5.117 4.640 -0.000 0.000 0.244 240 D C -0.974 175.330 176.300 0.005 0.000 1.134 240 D CA 0.472 54.425 54.000 -0.079 0.000 0.881 240 D CB 1.456 42.236 40.800 -0.033 0.000 1.191 240 D HN 0.690 nan 8.370 nan 0.000 0.445 241 I N 1.172 121.774 120.570 0.054 0.000 2.571 241 I HA 0.138 4.308 4.170 -0.000 0.000 0.289 241 I C -0.916 175.277 176.117 0.126 0.000 1.115 241 I CA -0.566 60.797 61.300 0.105 0.000 1.045 241 I CB 1.704 39.802 38.000 0.165 0.000 1.238 241 I HN 0.187 nan 8.210 nan 0.000 0.424 242 D N 4.182 124.639 120.400 0.096 0.000 2.513 242 D HA 0.203 4.843 4.640 -0.000 0.000 0.222 242 D C -0.509 175.844 176.300 0.088 0.000 1.210 242 D CA -0.034 54.020 54.000 0.089 0.000 0.825 242 D CB 0.212 41.047 40.800 0.058 0.000 1.037 242 D HN 0.312 nan 8.370 nan 0.000 0.506 243 N N 0.674 119.427 118.700 0.088 0.000 2.542 243 N HA 0.077 4.817 4.740 -0.000 0.000 0.288 243 N C 0.206 175.734 175.510 0.030 0.000 1.115 243 N CA -0.242 52.843 53.050 0.058 0.000 0.924 243 N CB 1.800 40.303 38.487 0.027 0.000 1.526 243 N HN -0.094 nan 8.380 nan 0.000 0.515 244 E N 0.629 120.854 120.200 0.041 0.000 2.219 244 E HA -0.194 4.156 4.350 -0.000 0.000 0.198 244 E C 1.179 177.710 176.600 -0.115 0.000 0.998 244 E CA 1.626 57.989 56.400 -0.061 0.000 0.818 244 E CB 0.223 29.925 29.700 0.003 0.000 0.741 244 E HN 0.737 nan 8.360 nan 0.000 0.477 245 S N 0.576 116.238 115.700 -0.063 0.000 2.442 245 S HA -0.082 4.388 4.470 -0.000 0.000 0.236 245 S C 1.618 176.167 174.600 -0.086 0.000 1.007 245 S CA 0.696 58.854 58.200 -0.069 0.000 0.965 245 S CB 0.051 63.225 63.200 -0.043 0.000 0.773 245 S HN 0.029 nan 8.310 nan 0.000 0.504 246 K N 0.705 121.056 120.400 -0.081 0.000 2.459 246 K HA 0.293 4.613 4.320 -0.000 0.000 0.193 246 K C 1.606 178.135 176.600 -0.119 0.000 1.030 246 K CA -0.003 56.237 56.287 -0.078 0.000 1.026 246 K CB -0.660 31.820 32.500 -0.034 0.000 0.809 246 K HN 0.332 nan 8.250 nan 0.000 0.504 247 L N 2.085 123.195 121.223 -0.188 0.000 2.042 247 L HA -0.108 4.231 4.340 -0.000 0.000 0.210 247 L C -1.123 175.623 176.870 -0.206 0.000 1.076 247 L CA 1.851 56.536 54.840 -0.258 0.000 0.749 247 L CB -1.278 40.532 42.059 -0.416 0.000 0.893 247 L HN 0.050 nan 8.230 nan 0.000 0.432 248 P HA -0.155 nan 4.420 nan 0.000 0.223 248 P C 1.951 179.099 177.300 -0.253 0.000 1.144 248 P CA 1.186 64.154 63.100 -0.220 0.000 0.783 248 P CB -0.096 31.489 31.700 -0.192 0.000 0.771 249 L N -0.280 120.819 121.223 -0.206 0.000 2.275 249 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 249 L C 2.708 179.370 176.870 -0.348 0.000 1.119 249 L CA 1.047 55.744 54.840 -0.238 0.000 0.790 249 L CB -0.760 41.220 42.059 -0.131 0.000 0.919 249 L HN 0.064 nan 8.230 nan 0.000 0.443 250 R N 0.587 120.950 120.500 -0.229 0.000 2.193 250 R HA -0.174 4.165 4.340 -0.000 0.000 0.229 250 R C 1.783 177.790 176.300 -0.489 0.000 1.110 250 R CA 1.354 57.335 56.100 -0.199 0.000 0.988 250 R CB -0.180 30.193 30.300 0.121 0.000 0.871 250 R HN 0.292 nan 8.270 nan 0.000 0.458 251 K N 0.550 120.592 120.400 -0.597 0.000 2.244 251 K HA 0.051 4.371 4.320 -0.000 0.000 0.200 251 K C 2.247 178.433 176.600 -0.691 0.000 1.052 251 K CA 0.945 56.695 56.287 -0.896 0.000 0.980 251 K CB 0.422 32.272 32.500 -1.084 0.000 0.838 251 K HN 0.272 nan 8.250 nan 0.000 0.481 252 S N 0.899 116.270 115.700 -0.547 0.000 2.395 252 S HA -0.049 4.421 4.470 -0.000 0.000 0.225 252 S C 2.025 176.327 174.600 -0.496 0.000 1.027 252 S CA 0.612 58.545 58.200 -0.446 0.000 0.965 252 S CB -0.409 62.591 63.200 -0.333 0.000 0.812 252 S HN 0.124 nan 8.310 nan 0.000 0.482 253 I N 2.703 122.898 120.570 -0.625 0.000 2.113 253 I HA -0.067 4.103 4.170 -0.000 0.000 0.238 253 I C -0.715 174.900 176.117 -0.837 0.000 1.070 253 I CA 1.163 62.029 61.300 -0.723 0.000 1.332 253 I CB -1.232 36.269 38.000 -0.833 0.000 1.044 253 I HN 0.262 nan 8.210 nan 0.000 0.402 254 P HA -0.099 nan 4.420 nan 0.000 0.218 254 P C 1.592 178.432 177.300 -0.767 0.000 1.149 254 P CA 1.504 63.892 63.100 -1.186 0.000 0.817 254 P CB -0.233 30.980 31.700 -0.812 0.000 0.785 255 T N -0.050 114.226 114.554 -0.463 0.000 2.746 255 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 255 T C 1.740 176.224 174.700 -0.360 0.000 1.039 255 T CA 1.471 63.373 62.100 -0.331 0.000 1.142 255 T CB -0.483 68.218 68.868 -0.278 0.000 0.866 255 T HN 0.199 nan 8.240 nan 0.000 0.444 256 K N 0.543 120.713 120.400 -0.383 0.000 2.057 256 K HA 0.025 4.345 4.320 -0.000 0.000 0.207 256 K C 2.186 178.583 176.600 -0.338 0.000 1.049 256 K CA 1.129 57.227 56.287 -0.314 0.000 0.931 256 K CB -0.332 31.996 32.500 -0.288 0.000 0.714 256 K HN 0.300 nan 8.250 nan 0.000 0.440 257 I N 0.712 120.987 120.570 -0.491 0.000 2.163 257 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 257 I C 2.347 178.199 176.117 -0.441 0.000 1.085 257 I CA 1.486 62.442 61.300 -0.572 0.000 1.347 257 I CB -0.189 37.219 38.000 -0.986 0.000 1.044 257 I HN 0.219 nan 8.210 nan 0.000 0.408 258 M N -0.375 118.959 119.600 -0.443 0.000 2.319 258 M HA -0.162 4.318 4.480 -0.000 0.000 0.265 258 M C 2.053 178.180 176.300 -0.289 0.000 1.068 258 M CA 1.477 56.571 55.300 -0.344 0.000 1.118 258 M CB -0.346 32.029 32.600 -0.375 0.000 1.395 258 M HN 0.198 nan 8.290 nan 0.000 0.435 259 E N 0.261 120.306 120.200 -0.259 0.000 2.072 259 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 259 E C 2.080 178.597 176.600 -0.139 0.000 0.985 259 E CA 1.760 58.046 56.400 -0.190 0.000 0.801 259 E CB -0.076 29.526 29.700 -0.163 0.000 0.750 259 E HN 0.520 nan 8.360 nan 0.000 0.452 260 S N 0.777 116.401 115.700 -0.127 0.000 2.453 260 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 260 S C 1.575 176.163 174.600 -0.020 0.000 1.005 260 S CA 0.542 58.709 58.200 -0.056 0.000 0.949 260 S CB 0.051 63.237 63.200 -0.022 0.000 0.774 260 S HN 0.111 nan 8.310 nan 0.000 0.510 261 E N 1.110 121.276 120.200 -0.056 0.000 2.481 261 E HA 0.151 4.501 4.350 -0.000 0.000 0.195 261 E C 1.442 177.990 176.600 -0.087 0.000 1.047 261 E CA 0.591 56.972 56.400 -0.032 0.000 0.867 261 E CB -0.329 29.340 29.700 -0.052 0.000 0.858 261 E HN 0.742 nan 8.360 nan 0.000 0.513 262 G N 1.432 110.166 108.800 -0.111 0.000 2.148 262 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.254 262 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.254 262 G C 0.973 175.776 174.900 -0.162 0.000 0.981 262 G CA 0.595 45.635 45.100 -0.101 0.000 0.670 262 G HN 0.339 nan 8.290 nan 0.000 0.528 263 I N 0.277 120.678 120.570 -0.282 0.000 2.296 263 I HA 0.227 4.397 4.170 -0.000 0.000 0.242 263 I C 1.745 177.595 176.117 -0.446 0.000 1.087 263 I CA 1.476 62.535 61.300 -0.401 0.000 1.393 263 I CB -0.126 37.494 38.000 -0.634 0.000 1.093 263 I HN 0.509 nan 8.210 nan 0.000 0.421 264 I N -1.795 118.495 120.570 -0.467 0.000 3.170 264 I HA 0.871 5.041 4.170 -0.000 0.000 0.312 264 I C 0.091 176.054 176.117 -0.257 0.000 1.085 264 I CA -0.713 60.212 61.300 -0.626 0.000 0.999 264 I CB 1.792 39.386 38.000 -0.676 0.000 1.233 264 I HN 0.202 nan 8.210 nan 0.000 0.467 265 G N 0.000 108.753 108.800 -0.078 0.000 5.446 265 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 265 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 265 G CA 0.000 45.102 45.100 0.003 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925