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 2d2f_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQLEIRDLWA SIDGETILKG VNLVVPKGEV HALMGPNGAG KSTLGKILAG DATA SEQUENCE DPEYTVERGE ILLDGENILE LSPDERARKG LFLAFQYPVE VPGVTIANFL DATA SEQUENCE RLALQAKLGR EVGVAEFWTK VKKALELLDW DESYLSRYLN EGFSGGEKKR DATA SEQUENCE NEILQLLVLE PTYAVLDETD SGLDIDALKV VARGVNAMRG PNFGALVITH DATA SEQUENCE YQRILNYIQP DKVHVMMDGR VVATGGPELA LELEAKGYEW LKEKVK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.681 174.600 0.135 0.000 1.055 2 S CA 0.000 58.259 58.200 0.098 0.000 1.107 2 S CB 0.000 63.233 63.200 0.056 0.000 0.593 3 Q N 0.474 120.356 119.800 0.136 0.000 2.578 3 Q HA 0.638 4.979 4.340 0.001 0.000 0.284 3 Q C -2.070 173.796 176.000 -0.223 0.000 0.960 3 Q CA -0.888 54.945 55.803 0.049 0.000 0.809 3 Q CB 1.100 29.833 28.738 -0.008 0.000 1.462 3 Q HN 0.425 nan 8.270 nan 0.000 0.392 4 L N 0.999 121.941 121.223 -0.468 0.000 2.280 4 L HA 0.560 4.901 4.340 0.001 0.000 0.287 4 L C -0.701 175.973 176.870 -0.326 0.000 1.023 4 L CA 0.143 54.591 54.840 -0.654 0.000 0.819 4 L CB 1.140 42.629 42.059 -0.950 0.000 1.212 4 L HN 0.806 nan 8.230 nan 0.000 0.420 5 E N 5.460 125.519 120.200 -0.234 0.000 2.224 5 E HA 0.398 4.749 4.350 0.001 0.000 0.265 5 E C -1.399 175.121 176.600 -0.134 0.000 0.878 5 E CA -0.821 55.487 56.400 -0.153 0.000 0.759 5 E CB 1.340 30.982 29.700 -0.097 0.000 1.164 5 E HN 0.518 nan 8.360 nan 0.000 0.414 6 I N 4.441 124.933 120.570 -0.130 0.000 2.315 6 I HA 0.346 4.517 4.170 0.001 0.000 0.291 6 I C 0.131 176.199 176.117 -0.081 0.000 1.006 6 I CA -0.303 60.930 61.300 -0.112 0.000 1.265 6 I CB 0.841 38.760 38.000 -0.135 0.000 1.387 6 I HN 0.553 nan 8.210 nan 0.000 0.475 7 R N 4.769 125.238 120.500 -0.052 0.000 2.409 7 R HA 0.186 4.527 4.340 0.001 0.000 0.313 7 R C -0.462 175.843 176.300 0.008 0.000 0.953 7 R CA -0.452 55.635 56.100 -0.022 0.000 0.849 7 R CB 0.638 30.932 30.300 -0.010 0.000 1.171 7 R HN 0.622 nan 8.270 nan 0.000 0.458 8 D N 2.972 123.380 120.400 0.013 0.000 2.755 8 D HA -0.227 4.414 4.640 0.001 0.000 0.227 8 D C -1.105 175.259 176.300 0.107 0.000 1.211 8 D CA 0.604 54.649 54.000 0.074 0.000 0.663 8 D CB -0.350 40.556 40.800 0.176 0.000 0.983 8 D HN 0.310 nan 8.370 nan 0.000 0.407 9 L N 1.307 122.498 121.223 -0.053 0.000 2.319 9 L HA 0.515 4.856 4.340 0.001 0.000 0.280 9 L C -0.752 176.014 176.870 -0.172 0.000 1.099 9 L CA -0.112 54.705 54.840 -0.039 0.000 0.828 9 L CB 0.435 42.441 42.059 -0.088 0.000 1.150 9 L HN 0.206 nan 8.230 nan 0.000 0.442 10 W N 5.079 126.365 121.300 -0.023 0.000 2.656 10 W HA 0.782 5.443 4.660 0.001 0.000 0.327 10 W C -0.486 176.029 176.519 -0.006 0.000 1.041 10 W CA -0.389 56.947 57.345 -0.014 0.000 1.229 10 W CB 1.918 31.374 29.460 -0.008 0.000 1.397 10 W HN 0.761 nan 8.180 nan 0.000 0.479 11 A N 2.259 125.180 122.820 0.167 0.000 2.549 11 A HA 0.882 5.202 4.320 0.001 0.000 0.297 11 A C -0.603 177.075 177.584 0.157 0.000 1.061 11 A CA -0.585 51.533 52.037 0.135 0.000 0.690 11 A CB 1.391 20.420 19.000 0.048 0.000 1.287 11 A HN 0.622 nan 8.150 nan 0.000 0.402 12 S N 0.327 116.134 115.700 0.178 0.000 2.740 12 S HA 0.881 5.351 4.470 0.001 0.000 0.300 12 S C -0.746 173.960 174.600 0.176 0.000 1.147 12 S CA -0.554 57.744 58.200 0.164 0.000 0.871 12 S CB 1.575 64.845 63.200 0.116 0.000 1.173 12 S HN 1.829 nan 8.310 nan 0.000 0.510 13 I N -0.288 120.337 120.570 0.093 0.000 2.675 13 I HA 0.489 4.660 4.170 0.001 0.000 0.284 13 I C -0.363 175.742 176.117 -0.018 0.000 1.285 13 I CA 1.040 62.330 61.300 -0.018 0.000 1.079 13 I CB 0.699 38.615 38.000 -0.139 0.000 1.318 13 I HN 1.229 nan 8.210 nan 0.000 0.439 14 D N 3.406 123.790 120.400 -0.027 0.000 2.873 14 D HA 0.006 4.647 4.640 0.001 0.000 0.228 14 D C 1.451 177.752 176.300 0.002 0.000 1.122 14 D CA 1.244 55.233 54.000 -0.018 0.000 0.758 14 D CB -1.999 38.787 40.800 -0.024 0.000 1.094 14 D HN 2.333 nan 8.370 nan 0.000 0.434 15 G N -1.311 107.497 108.800 0.014 0.000 2.284 15 G HA2 -0.217 3.744 3.960 0.001 0.000 0.261 15 G HA3 -0.217 3.744 3.960 0.001 0.000 0.261 15 G C 0.206 175.128 174.900 0.036 0.000 0.997 15 G CA 0.789 45.902 45.100 0.022 0.000 0.621 15 G HN 1.293 nan 8.290 nan 0.000 0.534 16 E N 1.865 122.088 120.200 0.038 0.000 2.223 16 E HA 0.405 4.756 4.350 0.001 0.000 0.282 16 E C 0.171 176.817 176.600 0.077 0.000 1.046 16 E CA 0.086 56.515 56.400 0.049 0.000 0.857 16 E CB 0.796 30.519 29.700 0.039 0.000 1.055 16 E HN 0.230 nan 8.360 nan 0.000 0.409 17 T N 4.728 119.337 114.554 0.092 0.000 2.761 17 T HA 0.163 4.514 4.350 0.001 0.000 0.296 17 T C 1.345 176.101 174.700 0.093 0.000 0.934 17 T CA -0.402 61.774 62.100 0.128 0.000 1.091 17 T CB 0.475 69.458 68.868 0.191 0.000 0.896 17 T HN 0.267 nan 8.240 nan 0.000 0.515 18 I N 2.285 122.904 120.570 0.082 0.000 2.899 18 I HA 0.223 4.394 4.170 0.001 0.000 0.257 18 I C 0.842 176.935 176.117 -0.040 0.000 1.115 18 I CA 0.615 61.935 61.300 0.033 0.000 1.451 18 I CB -0.461 37.577 38.000 0.063 0.000 1.251 18 I HN 0.470 nan 8.210 nan 0.000 0.456 19 L N 2.030 123.214 121.223 -0.064 0.000 2.276 19 L HA 0.268 4.609 4.340 0.001 0.000 0.286 19 L C 0.169 176.834 176.870 -0.341 0.000 1.061 19 L CA -0.080 54.648 54.840 -0.187 0.000 0.807 19 L CB 0.735 42.686 42.059 -0.180 0.000 1.177 19 L HN 0.066 nan 8.230 nan 0.000 0.429 20 K N 2.665 122.712 120.400 -0.588 0.000 3.122 20 K HA 0.350 4.671 4.320 0.001 0.000 0.193 20 K C 0.264 175.810 176.600 -1.757 0.000 1.141 20 K CA -0.228 55.309 56.287 -1.249 0.000 0.975 20 K CB 1.052 33.212 32.500 -0.567 0.000 1.173 20 K HN 0.898 nan 8.250 nan 0.000 0.546 21 G N 0.593 108.244 108.800 -1.916 0.000 2.467 21 G HA2 -0.190 3.770 3.960 0.001 0.000 0.242 21 G HA3 -0.190 3.770 3.960 0.001 0.000 0.242 21 G C -0.199 174.415 174.900 -0.476 0.000 1.127 21 G CA -0.741 43.713 45.100 -1.077 0.000 0.924 21 G HN 0.208 nan 8.290 nan 0.000 0.499 22 V N 1.384 121.057 119.914 -0.401 0.000 2.508 22 V HA 0.361 4.482 4.120 0.001 0.000 0.281 22 V C 0.303 176.304 176.094 -0.155 0.000 1.041 22 V CA -0.508 61.649 62.300 -0.238 0.000 1.016 22 V CB 1.210 32.904 31.823 -0.215 0.000 0.984 22 V HN 0.516 nan 8.190 nan 0.000 0.478 23 N N 5.484 124.115 118.700 -0.114 0.000 2.399 23 N HA 0.653 5.393 4.740 0.001 0.000 0.280 23 N C -1.174 174.284 175.510 -0.086 0.000 1.008 23 N CA -0.364 52.642 53.050 -0.074 0.000 0.894 23 N CB 2.675 41.143 38.487 -0.032 0.000 1.273 23 N HN 0.603 nan 8.380 nan 0.000 0.486 24 L N 1.973 123.124 121.223 -0.121 0.000 2.639 24 L HA 0.394 4.735 4.340 0.001 0.000 0.264 24 L C -1.737 175.035 176.870 -0.162 0.000 0.948 24 L CA -0.596 54.110 54.840 -0.223 0.000 0.912 24 L CB 1.626 43.462 42.059 -0.372 0.000 1.294 24 L HN 0.132 nan 8.230 nan 0.000 0.412 25 V N 5.246 125.128 119.914 -0.053 0.000 2.384 25 V HA 0.471 4.591 4.120 0.001 0.000 0.287 25 V C -0.364 175.709 176.094 -0.036 0.000 1.020 25 V CA -0.576 61.703 62.300 -0.034 0.000 0.850 25 V CB 1.911 33.752 31.823 0.030 0.000 0.987 25 V HN 0.432 nan 8.190 nan 0.000 0.436 26 V N 7.627 127.424 119.914 -0.196 0.000 2.326 26 V HA 0.349 4.470 4.120 0.001 0.000 0.281 26 V C -2.428 173.553 176.094 -0.189 0.000 1.015 26 V CA -1.996 60.056 62.300 -0.413 0.000 0.823 26 V CB 1.639 33.203 31.823 -0.431 0.000 1.009 26 V HN 0.710 nan 8.190 nan 0.000 0.436 27 P HA 0.111 nan 4.420 nan 0.000 0.268 27 P C -0.213 177.118 177.300 0.051 0.000 1.205 27 P CA -0.275 62.837 63.100 0.020 0.000 0.771 27 P CB 0.594 32.328 31.700 0.056 0.000 0.858 28 K N 2.135 122.602 120.400 0.112 0.000 2.448 28 K HA 0.230 4.550 4.320 0.001 0.000 0.278 28 K C 1.161 177.755 176.600 -0.011 0.000 1.009 28 K CA 1.032 57.327 56.287 0.012 0.000 0.995 28 K CB -0.562 31.920 32.500 -0.030 0.000 0.917 28 K HN 0.758 nan 8.250 nan 0.000 0.481 29 G N 2.535 111.314 108.800 -0.036 0.000 2.213 29 G HA2 -0.215 3.746 3.960 0.001 0.000 0.236 29 G HA3 -0.215 3.746 3.960 0.001 0.000 0.236 29 G C -0.263 174.668 174.900 0.052 0.000 0.991 29 G CA 0.072 45.187 45.100 0.023 0.000 0.629 29 G HN 0.636 nan 8.290 nan 0.000 0.517 30 E N -0.737 119.484 120.200 0.034 0.000 2.249 30 E HA 0.661 5.012 4.350 0.001 0.000 0.263 30 E C -0.892 175.753 176.600 0.075 0.000 0.950 30 E CA -0.929 55.528 56.400 0.096 0.000 0.827 30 E CB 2.843 32.651 29.700 0.179 0.000 1.220 30 E HN 0.113 nan 8.360 nan 0.000 0.411 31 V N 2.255 122.287 119.914 0.196 0.000 2.443 31 V HA 0.256 4.377 4.120 0.001 0.000 0.293 31 V C -0.647 175.654 176.094 0.344 0.000 1.021 31 V CA -0.531 61.880 62.300 0.185 0.000 0.848 31 V CB 1.023 32.947 31.823 0.168 0.000 0.998 31 V HN 0.614 nan 8.190 nan 0.000 0.424 32 H N 2.204 121.320 119.070 0.076 0.000 2.615 32 H HA 0.840 5.397 4.556 0.001 0.000 0.346 32 H C -0.085 175.311 175.328 0.114 0.000 1.200 32 H CA -0.736 55.379 56.048 0.111 0.000 1.264 32 H CB 2.337 32.219 29.762 0.201 0.000 1.699 32 H HN 0.722 nan 8.280 nan 0.000 0.567 33 A N 1.603 124.568 122.820 0.242 0.000 2.355 33 A HA 0.491 4.812 4.320 0.001 0.000 0.324 33 A C -1.545 176.166 177.584 0.211 0.000 1.117 33 A CA -0.551 51.590 52.037 0.173 0.000 0.785 33 A CB 1.278 20.339 19.000 0.103 0.000 1.254 33 A HN 0.399 nan 8.150 nan 0.000 0.453 34 L N 2.528 123.845 121.223 0.156 0.000 2.343 34 L HA 0.734 5.075 4.340 0.001 0.000 0.278 34 L C -0.614 176.321 176.870 0.109 0.000 0.996 34 L CA -0.131 54.791 54.840 0.137 0.000 0.831 34 L CB 0.924 43.023 42.059 0.068 0.000 1.232 34 L HN 0.806 nan 8.230 nan 0.000 0.413 35 M N 3.354 123.027 119.600 0.121 0.000 2.762 35 M HA 0.930 5.411 4.480 0.001 0.000 0.306 35 M C 0.083 176.452 176.300 0.115 0.000 1.223 35 M CA -0.667 54.718 55.300 0.142 0.000 0.896 35 M CB 2.326 35.037 32.600 0.185 0.000 1.684 35 M HN 0.739 nan 8.290 nan 0.000 0.491 36 G N 0.278 109.100 108.800 0.037 0.000 2.411 36 G HA2 0.344 4.305 3.960 0.001 0.000 0.295 36 G HA3 0.344 4.305 3.960 0.001 0.000 0.295 36 G C -3.011 171.409 174.900 -0.801 0.000 1.542 36 G CA -0.714 44.235 45.100 -0.252 0.000 0.814 36 G HN 0.394 nan 8.290 nan 0.000 0.557 37 P HA -0.007 nan 4.420 nan 0.000 0.223 37 P C 0.152 177.314 177.300 -0.231 0.000 1.151 37 P CA 0.718 63.316 63.100 -0.837 0.000 0.787 37 P CB 0.064 31.457 31.700 -0.512 0.000 0.788 38 N N -2.474 116.115 118.700 -0.186 0.000 4.236 38 N HA 0.091 4.832 4.740 0.001 0.000 0.315 38 N C 0.561 176.008 175.510 -0.105 0.000 2.222 38 N CA 1.002 53.974 53.050 -0.131 0.000 2.756 38 N CB -1.315 37.060 38.487 -0.186 0.000 0.351 38 N HN 0.240 nan 8.380 nan 0.000 0.544 39 G N 0.180 108.934 108.800 -0.077 0.000 2.195 39 G HA2 -0.167 3.794 3.960 0.001 0.000 0.246 39 G HA3 -0.167 3.794 3.960 0.001 0.000 0.246 39 G C 0.988 175.852 174.900 -0.061 0.000 0.984 39 G CA 0.935 46.002 45.100 -0.055 0.000 0.633 39 G HN 1.436 nan 8.290 nan 0.000 0.525 40 A N -0.117 122.651 122.820 -0.086 0.000 2.167 40 A HA 0.528 4.849 4.320 0.001 0.000 0.214 40 A C 2.582 180.116 177.584 -0.083 0.000 1.151 40 A CA 2.231 54.214 52.037 -0.089 0.000 0.735 40 A CB -0.402 18.528 19.000 -0.116 0.000 0.802 40 A HN 2.489 nan 8.150 nan 0.000 0.467 41 G N -0.305 108.449 108.800 -0.076 0.000 2.175 41 G HA2 -0.253 3.708 3.960 0.001 0.000 0.182 41 G HA3 -0.253 3.708 3.960 0.001 0.000 0.182 41 G C 0.927 175.771 174.900 -0.092 0.000 1.003 41 G CA 0.609 45.659 45.100 -0.084 0.000 0.666 41 G HN 0.730 nan 8.290 nan 0.000 0.506 42 K N 0.256 120.612 120.400 -0.073 0.000 2.057 42 K HA 0.117 4.438 4.320 0.001 0.000 0.206 42 K C 2.171 178.737 176.600 -0.057 0.000 1.050 42 K CA 1.748 57.999 56.287 -0.060 0.000 0.935 42 K CB -0.362 32.119 32.500 -0.030 0.000 0.715 42 K HN 0.176 nan 8.250 nan 0.000 0.439 43 S N 0.860 116.533 115.700 -0.045 0.000 2.428 43 S HA -0.054 4.417 4.470 0.001 0.000 0.230 43 S C 1.823 176.375 174.600 -0.080 0.000 1.014 43 S CA 1.375 59.554 58.200 -0.035 0.000 0.957 43 S CB -0.258 62.938 63.200 -0.006 0.000 0.784 43 S HN 0.420 nan 8.310 nan 0.000 0.499 44 T N 2.721 117.201 114.554 -0.123 0.000 2.777 44 T HA -0.024 4.327 4.350 0.001 0.000 0.266 44 T C 1.767 176.270 174.700 -0.329 0.000 1.040 44 T CA 0.971 62.904 62.100 -0.278 0.000 1.141 44 T CB -0.392 68.321 68.868 -0.258 0.000 0.868 44 T HN 0.232 nan 8.240 nan 0.000 0.444 45 L N 1.542 122.638 121.223 -0.212 0.000 2.042 45 L HA 0.065 4.406 4.340 0.001 0.000 0.210 45 L C 2.529 179.307 176.870 -0.153 0.000 1.076 45 L CA 2.125 56.854 54.840 -0.185 0.000 0.749 45 L CB -1.219 40.755 42.059 -0.141 0.000 0.893 45 L HN 0.272 nan 8.230 nan 0.000 0.432 46 G N -0.556 108.178 108.800 -0.110 0.000 2.446 46 G HA2 -0.308 3.653 3.960 0.001 0.000 0.217 46 G HA3 -0.308 3.653 3.960 0.001 0.000 0.217 46 G C 1.654 176.509 174.900 -0.075 0.000 1.168 46 G CA 1.054 46.114 45.100 -0.066 0.000 0.771 46 G HN 0.474 nan 8.290 nan 0.000 0.551 47 K N -0.153 120.181 120.400 -0.110 0.000 2.148 47 K HA 0.113 4.433 4.320 0.001 0.000 0.204 47 K C 2.379 178.917 176.600 -0.104 0.000 1.050 47 K CA 0.696 56.935 56.287 -0.079 0.000 0.942 47 K CB -0.149 32.328 32.500 -0.039 0.000 0.724 47 K HN 0.340 nan 8.250 nan 0.000 0.446 48 I N 0.892 121.336 120.570 -0.211 0.000 2.439 48 I HA -0.226 3.945 4.170 0.001 0.000 0.251 48 I C 2.036 178.103 176.117 -0.083 0.000 1.139 48 I CA 0.916 62.123 61.300 -0.155 0.000 1.438 48 I CB -0.100 37.772 38.000 -0.213 0.000 1.085 48 I HN 0.101 nan 8.210 nan 0.000 0.427 49 L N 0.511 121.682 121.223 -0.086 0.000 2.141 49 L HA -0.160 4.181 4.340 0.001 0.000 0.209 49 L C 2.655 179.502 176.870 -0.038 0.000 1.094 49 L CA 1.247 56.050 54.840 -0.062 0.000 0.763 49 L CB -0.463 41.559 42.059 -0.062 0.000 0.908 49 L HN 0.219 nan 8.230 nan 0.000 0.437 50 A N -0.942 121.859 122.820 -0.033 0.000 2.067 50 A HA 0.223 4.544 4.320 0.001 0.000 0.217 50 A C 1.722 179.298 177.584 -0.014 0.000 1.156 50 A CA 0.953 52.975 52.037 -0.024 0.000 0.683 50 A CB -0.289 18.698 19.000 -0.022 0.000 0.808 50 A HN 0.509 nan 8.150 nan 0.000 0.455 51 G N -0.379 108.419 108.800 -0.003 0.000 2.138 51 G HA2 -0.195 3.766 3.960 0.001 0.000 0.193 51 G HA3 -0.195 3.766 3.960 0.001 0.000 0.193 51 G C -0.165 174.762 174.900 0.044 0.000 0.998 51 G CA 0.176 45.285 45.100 0.015 0.000 0.668 51 G HN 0.564 nan 8.290 nan 0.000 0.516 52 D N 1.485 121.932 120.400 0.078 0.000 2.455 52 D HA 0.104 4.745 4.640 0.001 0.000 0.265 52 D C 0.333 176.722 176.300 0.149 0.000 1.284 52 D CA -0.475 53.604 54.000 0.132 0.000 0.944 52 D CB 1.078 42.028 40.800 0.250 0.000 1.121 52 D HN 0.283 nan 8.370 nan 0.000 0.525 53 P HA -0.141 nan 4.420 nan 0.000 0.223 53 P C 0.742 178.047 177.300 0.008 0.000 1.144 53 P CA 0.811 63.935 63.100 0.040 0.000 0.783 53 P CB 0.321 32.028 31.700 0.011 0.000 0.771 54 E N -1.255 118.919 120.200 -0.045 0.000 2.338 54 E HA -0.109 4.242 4.350 0.001 0.000 0.197 54 E C 0.050 176.464 176.600 -0.311 0.000 1.007 54 E CA 0.563 56.840 56.400 -0.205 0.000 0.849 54 E CB -0.245 29.255 29.700 -0.334 0.000 0.774 54 E HN 0.450 nan 8.360 nan 0.000 0.506 55 Y N 0.027 120.326 120.300 -0.001 0.000 2.387 55 Y HA 0.224 4.774 4.550 0.001 0.000 0.330 55 Y C 0.383 176.288 175.900 0.007 0.000 1.133 55 Y CA -0.510 57.592 58.100 0.003 0.000 1.152 55 Y CB 1.707 40.168 38.460 0.001 0.000 1.215 55 Y HN -0.339 nan 8.280 nan 0.000 0.466 56 T N 2.590 117.248 114.554 0.173 0.000 2.779 56 T HA 0.380 4.731 4.350 0.001 0.000 0.280 56 T C -0.743 174.028 174.700 0.118 0.000 0.987 56 T CA -0.676 61.489 62.100 0.108 0.000 0.966 56 T CB 0.817 69.726 68.868 0.068 0.000 0.933 56 T HN 0.280 nan 8.240 nan 0.000 0.442 57 V N 4.650 124.619 119.914 0.091 0.000 2.408 57 V HA 0.144 4.265 4.120 0.001 0.000 0.267 57 V C 1.294 177.440 176.094 0.087 0.000 1.047 57 V CA -0.152 62.201 62.300 0.088 0.000 0.937 57 V CB 0.868 32.728 31.823 0.062 0.000 0.999 57 V HN 0.875 nan 8.190 nan 0.000 0.472 58 E N 4.183 124.456 120.200 0.121 0.000 2.170 58 E HA 0.072 4.422 4.350 0.001 0.000 0.191 58 E C 0.905 177.545 176.600 0.066 0.000 0.981 58 E CA 0.413 56.868 56.400 0.091 0.000 0.830 58 E CB 0.645 30.415 29.700 0.116 0.000 0.775 58 E HN 0.645 nan 8.360 nan 0.000 0.470 59 R N -1.327 119.255 120.500 0.138 0.000 2.709 59 R HA 0.409 4.750 4.340 0.001 0.000 0.270 59 R C -0.967 175.449 176.300 0.194 0.000 1.038 59 R CA 0.378 56.547 56.100 0.116 0.000 0.872 59 R CB 1.229 31.540 30.300 0.017 0.000 1.259 59 R HN 0.163 nan 8.270 nan 0.000 0.473 60 G N 1.479 110.360 108.800 0.134 0.000 2.592 60 G HA2 -0.050 3.910 3.960 0.001 0.000 0.684 60 G HA3 -0.050 3.910 3.960 0.001 0.000 0.684 60 G C -1.379 173.552 174.900 0.051 0.000 1.291 60 G CA -0.314 44.853 45.100 0.110 0.000 0.891 60 G HN 0.642 nan 8.290 nan 0.000 0.544 61 E N -1.387 118.826 120.200 0.023 0.000 2.449 61 E HA 0.663 5.014 4.350 0.001 0.000 0.278 61 E C -0.825 175.758 176.600 -0.029 0.000 0.992 61 E CA -0.971 55.428 56.400 -0.002 0.000 0.807 61 E CB 2.470 32.167 29.700 -0.004 0.000 1.350 61 E HN 0.498 nan 8.360 nan 0.000 0.462 62 I N 2.546 123.092 120.570 -0.041 0.000 2.448 62 I HA 0.279 4.450 4.170 0.001 0.000 0.281 62 I C -1.104 174.968 176.117 -0.074 0.000 1.027 62 I CA -0.480 60.778 61.300 -0.071 0.000 1.111 62 I CB 0.865 38.821 38.000 -0.074 0.000 1.236 62 I HN 0.220 nan 8.210 nan 0.000 0.452 63 L N 6.892 128.061 121.223 -0.091 0.000 2.282 63 L HA 0.539 4.880 4.340 0.001 0.000 0.288 63 L C -0.493 176.294 176.870 -0.139 0.000 1.033 63 L CA -0.450 54.339 54.840 -0.086 0.000 0.807 63 L CB 1.937 43.958 42.059 -0.064 0.000 1.209 63 L HN 0.477 nan 8.230 nan 0.000 0.423 64 L N 3.993 125.148 121.223 -0.113 0.000 2.294 64 L HA 0.401 4.742 4.340 0.001 0.000 0.283 64 L C -0.595 176.257 176.870 -0.030 0.000 1.015 64 L CA -0.249 54.502 54.840 -0.148 0.000 0.831 64 L CB 0.665 42.672 42.059 -0.088 0.000 1.217 64 L HN 0.630 nan 8.230 nan 0.000 0.420 65 D N 4.582 124.979 120.400 -0.005 0.000 2.708 65 D HA -0.208 4.433 4.640 0.001 0.000 0.236 65 D C 1.051 177.364 176.300 0.022 0.000 1.146 65 D CA 1.489 55.523 54.000 0.057 0.000 0.662 65 D CB -0.901 39.968 40.800 0.116 0.000 1.059 65 D HN 1.135 nan 8.370 nan 0.000 0.428 66 G N -0.633 108.163 108.800 -0.005 0.000 2.268 66 G HA2 -0.326 3.635 3.960 0.001 0.000 0.240 66 G HA3 -0.326 3.635 3.960 0.001 0.000 0.240 66 G C 0.075 174.971 174.900 -0.007 0.000 1.010 66 G CA 0.332 45.430 45.100 -0.004 0.000 0.618 66 G HN 0.489 nan 8.290 nan 0.000 0.516 67 E N 0.933 121.129 120.200 -0.007 0.000 2.197 67 E HA 0.436 4.786 4.350 0.001 0.000 0.281 67 E C -0.273 176.317 176.600 -0.017 0.000 0.995 67 E CA -0.813 55.584 56.400 -0.006 0.000 0.808 67 E CB 1.077 30.779 29.700 0.004 0.000 1.093 67 E HN 0.214 nan 8.360 nan 0.000 0.394 68 N N 3.212 121.903 118.700 -0.014 0.000 2.470 68 N HA 0.032 4.773 4.740 0.001 0.000 0.268 68 N C 0.219 175.721 175.510 -0.015 0.000 1.136 68 N CA -0.014 53.025 53.050 -0.018 0.000 0.961 68 N CB 0.482 38.963 38.487 -0.011 0.000 1.067 68 N HN 0.619 nan 8.380 nan 0.000 0.468 69 I N 0.953 121.510 120.570 -0.022 0.000 4.018 69 I HA 0.163 4.333 4.170 0.001 0.000 0.337 69 I C 0.858 176.967 176.117 -0.012 0.000 1.327 69 I CA -0.207 61.084 61.300 -0.015 0.000 1.100 69 I CB 0.099 38.087 38.000 -0.020 0.000 1.025 69 I HN 0.357 nan 8.210 nan 0.000 0.396 70 L N 1.991 123.206 121.223 -0.012 0.000 2.187 70 L HA -0.138 4.203 4.340 0.001 0.000 0.213 70 L C 3.049 179.920 176.870 0.002 0.000 1.100 70 L CA 2.007 56.844 54.840 -0.005 0.000 0.765 70 L CB -0.669 41.389 42.059 -0.001 0.000 0.904 70 L HN 0.613 nan 8.230 nan 0.000 0.437 71 E N 0.262 120.464 120.200 0.003 0.000 2.478 71 E HA 0.155 4.506 4.350 0.001 0.000 0.194 71 E C 0.914 177.516 176.600 0.004 0.000 1.045 71 E CA 0.071 56.475 56.400 0.005 0.000 0.868 71 E CB -0.200 29.503 29.700 0.005 0.000 0.885 71 E HN 0.401 nan 8.360 nan 0.000 0.505 72 L N 1.811 123.035 121.223 0.003 0.000 2.418 72 L HA 0.340 4.680 4.340 0.001 0.000 0.265 72 L C 1.082 177.953 176.870 0.002 0.000 1.143 72 L CA -0.665 54.177 54.840 0.003 0.000 0.809 72 L CB 1.658 43.719 42.059 0.004 0.000 1.124 72 L HN 0.341 nan 8.230 nan 0.000 0.456 73 S N 1.373 117.074 115.700 0.002 0.000 2.614 73 S HA 0.236 4.707 4.470 0.001 0.000 0.265 73 S C -1.958 172.639 174.600 -0.005 0.000 1.303 73 S CA -1.107 57.092 58.200 -0.002 0.000 1.000 73 S CB 0.958 64.156 63.200 -0.003 0.000 0.935 73 S HN 0.403 nan 8.310 nan 0.000 0.551 74 P HA -0.113 nan 4.420 nan 0.000 0.216 74 P C 0.976 178.264 177.300 -0.019 0.000 1.150 74 P CA 1.542 64.629 63.100 -0.022 0.000 0.837 74 P CB -0.082 31.596 31.700 -0.037 0.000 0.786 75 D N -0.331 120.059 120.400 -0.017 0.000 2.097 75 D HA -0.184 4.457 4.640 0.001 0.000 0.195 75 D C 1.771 178.076 176.300 0.008 0.000 0.989 75 D CA 1.286 55.283 54.000 -0.006 0.000 0.827 75 D CB -0.312 40.486 40.800 -0.004 0.000 0.966 75 D HN 0.156 nan 8.370 nan 0.000 0.456 76 E N -0.436 119.769 120.200 0.008 0.000 2.106 76 E HA -0.129 4.222 4.350 0.001 0.000 0.192 76 E C 2.389 179.001 176.600 0.020 0.000 0.984 76 E CA 0.597 57.005 56.400 0.014 0.000 0.806 76 E CB 0.032 29.738 29.700 0.011 0.000 0.750 76 E HN 0.281 nan 8.360 nan 0.000 0.458 77 R N 0.542 121.051 120.500 0.015 0.000 2.081 77 R HA -0.084 4.257 4.340 0.001 0.000 0.235 77 R C 2.402 178.726 176.300 0.041 0.000 1.131 77 R CA 1.168 57.281 56.100 0.022 0.000 0.960 77 R CB -0.332 29.974 30.300 0.010 0.000 0.856 77 R HN 0.105 nan 8.270 nan 0.000 0.436 78 A N 1.240 124.081 122.820 0.035 0.000 1.933 78 A HA -0.139 4.182 4.320 0.001 0.000 0.218 78 A C 1.952 179.576 177.584 0.067 0.000 1.175 78 A CA 1.154 53.225 52.037 0.056 0.000 0.628 78 A CB -0.234 18.787 19.000 0.035 0.000 0.814 78 A HN 0.077 nan 8.150 nan 0.000 0.444 79 R N 0.129 120.659 120.500 0.050 0.000 2.148 79 R HA -0.001 4.340 4.340 0.001 0.000 0.227 79 R C 1.268 177.601 176.300 0.054 0.000 1.103 79 R CA 0.891 57.020 56.100 0.048 0.000 0.983 79 R CB -0.415 29.907 30.300 0.036 0.000 0.874 79 R HN 0.397 nan 8.270 nan 0.000 0.451 80 K N -0.460 119.974 120.400 0.058 0.000 2.487 80 K HA 0.096 4.416 4.320 0.001 0.000 0.192 80 K C 0.836 177.494 176.600 0.098 0.000 1.027 80 K CA 0.774 57.101 56.287 0.066 0.000 1.054 80 K CB 0.442 32.975 32.500 0.055 0.000 0.824 80 K HN 0.427 nan 8.250 nan 0.000 0.510 81 G N 1.043 109.908 108.800 0.109 0.000 2.192 81 G HA2 -0.210 3.751 3.960 0.001 0.000 0.193 81 G HA3 -0.210 3.751 3.960 0.001 0.000 0.193 81 G C -0.281 174.736 174.900 0.195 0.000 0.999 81 G CA -0.264 44.920 45.100 0.140 0.000 0.659 81 G HN 0.224 nan 8.290 nan 0.000 0.503 82 L N 2.112 123.441 121.223 0.177 0.000 2.313 82 L HA 0.732 5.072 4.340 0.001 0.000 0.282 82 L C 0.421 177.422 176.870 0.218 0.000 1.092 82 L CA -1.192 53.763 54.840 0.192 0.000 0.831 82 L CB 0.116 42.238 42.059 0.105 0.000 1.159 82 L HN 0.181 nan 8.230 nan 0.000 0.442 83 F N 6.305 126.322 119.950 0.112 0.000 2.571 83 F HA 0.423 4.950 4.527 0.001 0.000 0.384 83 F C -0.208 175.646 175.800 0.091 0.000 1.058 83 F CA -0.052 58.013 58.000 0.110 0.000 1.200 83 F CB 0.429 39.512 39.000 0.139 0.000 1.077 83 F HN 0.410 nan 8.300 nan 0.000 0.558 84 L N 6.089 126.983 121.223 -0.549 0.000 2.427 84 L HA 0.857 5.197 4.340 0.001 0.000 0.264 84 L C 0.112 176.589 176.870 -0.655 0.000 0.989 84 L CA -0.598 53.925 54.840 -0.530 0.000 0.865 84 L CB 0.246 42.186 42.059 -0.199 0.000 1.209 84 L HN 1.150 nan 8.230 nan 0.000 0.430 85 A N 2.022 124.333 122.820 -0.848 0.000 2.540 85 A HA 0.530 4.851 4.320 0.001 0.000 0.239 85 A C -0.112 177.461 177.584 -0.019 0.000 1.061 85 A CA -0.052 51.777 52.037 -0.347 0.000 0.758 85 A CB -0.136 18.800 19.000 -0.107 0.000 0.991 85 A HN 1.407 nan 8.150 nan 0.000 0.502 86 F N 2.239 122.197 119.950 0.014 0.000 2.504 86 F HA 0.223 4.750 4.527 0.001 0.000 0.369 86 F C 0.642 176.626 175.800 0.306 0.000 1.082 86 F CA 0.259 58.313 58.000 0.090 0.000 1.216 86 F CB 0.679 39.643 39.000 -0.061 0.000 1.108 86 F HN 0.544 nan 8.300 nan 0.000 0.554 87 Q N 5.775 125.631 119.800 0.094 0.000 2.230 87 Q HA 0.309 4.650 4.340 0.001 0.000 0.253 87 Q C -1.540 174.722 176.000 0.436 0.000 0.919 87 Q CA -0.453 55.487 55.803 0.228 0.000 0.908 87 Q CB 2.164 30.921 28.738 0.032 0.000 1.245 87 Q HN 0.758 nan 8.270 nan 0.000 0.437 88 Y N 0.808 121.235 120.300 0.212 0.000 2.519 88 Y HA 0.333 4.884 4.550 0.001 0.000 0.336 88 Y C -2.347 173.578 175.900 0.040 0.000 1.089 88 Y CA -2.336 55.876 58.100 0.186 0.000 1.025 88 Y CB 1.644 40.236 38.460 0.220 0.000 1.318 88 Y HN 0.441 nan 8.280 nan 0.000 0.452 89 P HA 0.023 nan 4.420 nan 0.000 0.263 89 P C 0.832 178.045 177.300 -0.146 0.000 1.195 89 P CA 0.190 63.139 63.100 -0.252 0.000 0.762 89 P CB 0.635 32.129 31.700 -0.344 0.000 0.799 90 V N 2.057 121.941 119.914 -0.049 0.000 2.490 90 V HA -0.219 3.901 4.120 0.001 0.000 0.250 90 V C 1.687 177.789 176.094 0.014 0.000 1.061 90 V CA 1.912 64.186 62.300 -0.044 0.000 1.064 90 V CB -1.107 30.742 31.823 0.043 0.000 0.670 90 V HN 0.597 nan 8.190 nan 0.000 0.461 91 E N 1.462 121.728 120.200 0.110 0.000 2.427 91 E HA -0.011 4.340 4.350 0.001 0.000 0.196 91 E C 0.840 177.489 176.600 0.081 0.000 1.028 91 E CA 0.395 56.911 56.400 0.193 0.000 0.864 91 E CB -0.498 29.274 29.700 0.119 0.000 0.813 91 E HN 0.523 nan 8.360 nan 0.000 0.514 92 V N 5.275 125.186 119.914 -0.006 0.000 2.479 92 V HA 0.129 4.249 4.120 0.001 0.000 0.281 92 V C -1.528 174.583 176.094 0.027 0.000 1.031 92 V CA -0.880 61.424 62.300 0.008 0.000 1.038 92 V CB 0.664 32.480 31.823 -0.010 0.000 0.981 92 V HN 0.272 nan 8.190 nan 0.000 0.478 93 P HA 0.384 nan 4.420 nan 0.000 0.287 93 P C 0.599 177.829 177.300 -0.117 0.000 1.296 93 P CA 0.184 63.232 63.100 -0.087 0.000 0.811 93 P CB 1.173 32.815 31.700 -0.096 0.000 1.211 94 G N -1.346 107.258 108.800 -0.327 0.000 2.203 94 G HA2 -0.170 3.790 3.960 0.001 0.000 0.263 94 G HA3 -0.170 3.790 3.960 0.001 0.000 0.263 94 G C -0.172 174.738 174.900 0.017 0.000 1.012 94 G CA 0.163 45.105 45.100 -0.264 0.000 0.749 94 G HN 0.483 nan 8.290 nan 0.000 0.512 95 V N 1.878 121.844 119.914 0.087 0.000 2.334 95 V HA 0.557 4.678 4.120 0.001 0.000 0.281 95 V C 0.970 177.180 176.094 0.193 0.000 1.016 95 V CA -0.156 62.215 62.300 0.118 0.000 0.832 95 V CB 1.102 32.952 31.823 0.046 0.000 0.999 95 V HN 0.644 nan 8.190 nan 0.000 0.439 96 T N 2.038 116.693 114.554 0.168 0.000 2.898 96 T HA 0.406 4.757 4.350 0.001 0.000 0.301 96 T C 1.341 176.062 174.700 0.036 0.000 1.049 96 T CA -0.363 61.779 62.100 0.070 0.000 1.095 96 T CB 0.971 69.854 68.868 0.025 0.000 0.976 96 T HN 0.347 nan 8.240 nan 0.000 0.539 97 I N 1.490 122.047 120.570 -0.022 0.000 2.264 97 I HA -0.171 4.000 4.170 0.001 0.000 0.248 97 I C 2.910 179.087 176.117 0.099 0.000 1.111 97 I CA 1.547 62.865 61.300 0.030 0.000 1.382 97 I CB -0.767 37.183 38.000 -0.083 0.000 1.060 97 I HN 0.899 nan 8.210 nan 0.000 0.418 98 A N 0.983 123.843 122.820 0.066 0.000 1.877 98 A HA -0.259 4.062 4.320 0.001 0.000 0.216 98 A C 2.044 179.575 177.584 -0.089 0.000 1.186 98 A CA 2.303 54.395 52.037 0.091 0.000 0.620 98 A CB -1.038 18.034 19.000 0.121 0.000 0.822 98 A HN 0.491 nan 8.150 nan 0.000 0.443 99 N N -1.694 116.950 118.700 -0.094 0.000 2.166 99 N HA -0.130 4.610 4.740 0.001 0.000 0.186 99 N C 1.511 176.895 175.510 -0.211 0.000 1.019 99 N CA 1.374 54.308 53.050 -0.194 0.000 0.856 99 N CB -0.244 38.186 38.487 -0.096 0.000 0.993 99 N HN 0.511 nan 8.380 nan 0.000 0.426 100 F N 1.631 121.436 119.950 -0.242 0.000 2.146 100 F HA -0.015 4.513 4.527 0.001 0.000 0.298 100 F C 1.757 177.397 175.800 -0.267 0.000 1.096 100 F CA 1.038 58.859 58.000 -0.297 0.000 1.275 100 F CB -0.211 38.660 39.000 -0.216 0.000 1.008 100 F HN -0.033 nan 8.300 nan 0.000 0.480 101 L N -0.225 120.899 121.223 -0.165 0.000 2.083 101 L HA -0.189 4.152 4.340 0.001 0.000 0.209 101 L C 2.683 179.430 176.870 -0.204 0.000 1.083 101 L CA 1.420 56.184 54.840 -0.126 0.000 0.752 101 L CB -0.618 41.547 42.059 0.177 0.000 0.899 101 L HN 0.085 nan 8.230 nan 0.000 0.433 102 R N 0.197 120.449 120.500 -0.413 0.000 2.075 102 R HA -0.188 4.153 4.340 0.001 0.000 0.232 102 R C 2.320 178.348 176.300 -0.454 0.000 1.126 102 R CA 1.222 56.954 56.100 -0.613 0.000 0.963 102 R CB -0.176 29.494 30.300 -1.051 0.000 0.858 102 R HN 0.182 nan 8.270 nan 0.000 0.435 103 L N 0.449 121.346 121.223 -0.543 0.000 2.046 103 L HA -0.073 4.268 4.340 0.001 0.000 0.208 103 L C 2.206 178.662 176.870 -0.690 0.000 1.077 103 L CA 2.143 56.624 54.840 -0.597 0.000 0.747 103 L CB -0.501 41.109 42.059 -0.747 0.000 0.896 103 L HN 0.217 nan 8.230 nan 0.000 0.432 104 A N -0.862 121.454 122.820 -0.841 0.000 1.898 104 A HA -0.164 4.157 4.320 0.001 0.000 0.216 104 A C 2.200 179.647 177.584 -0.228 0.000 1.181 104 A CA 1.769 53.437 52.037 -0.615 0.000 0.620 104 A CB -0.920 17.748 19.000 -0.552 0.000 0.819 104 A HN 0.457 nan 8.150 nan 0.000 0.442 105 L N -0.105 121.008 121.223 -0.183 0.000 2.056 105 L HA -0.153 4.187 4.340 0.001 0.000 0.207 105 L C 2.425 179.257 176.870 -0.064 0.000 1.078 105 L CA 2.129 56.931 54.840 -0.063 0.000 0.749 105 L CB -0.752 41.305 42.059 -0.002 0.000 0.901 105 L HN 0.488 nan 8.230 nan 0.000 0.433 106 Q N -0.876 118.854 119.800 -0.118 0.000 2.170 106 Q HA -0.159 4.182 4.340 0.001 0.000 0.203 106 Q C 2.200 178.170 176.000 -0.049 0.000 0.976 106 Q CA 1.428 57.179 55.803 -0.087 0.000 0.858 106 Q CB -0.274 28.389 28.738 -0.124 0.000 0.907 106 Q HN 0.687 nan 8.270 nan 0.000 0.433 107 A N 1.606 124.397 122.820 -0.049 0.000 1.873 107 A HA -0.209 4.112 4.320 0.001 0.000 0.215 107 A C 2.014 179.629 177.584 0.051 0.000 1.186 107 A CA 1.584 53.645 52.037 0.040 0.000 0.616 107 A CB -0.379 18.720 19.000 0.165 0.000 0.823 107 A HN 0.218 nan 8.150 nan 0.000 0.442 108 K N -0.319 120.109 120.400 0.046 0.000 2.097 108 K HA 0.020 4.340 4.320 0.001 0.000 0.205 108 K C 1.649 178.272 176.600 0.037 0.000 1.050 108 K CA 1.190 57.509 56.287 0.054 0.000 0.938 108 K CB -0.242 32.299 32.500 0.068 0.000 0.718 108 K HN 0.458 nan 8.250 nan 0.000 0.442 109 L N -0.244 120.992 121.223 0.022 0.000 2.418 109 L HA 0.109 4.450 4.340 0.001 0.000 0.218 109 L C 1.195 178.073 176.870 0.014 0.000 1.125 109 L CA 0.602 55.452 54.840 0.017 0.000 0.835 109 L CB -0.072 41.992 42.059 0.009 0.000 0.953 109 L HN 0.608 nan 8.230 nan 0.000 0.454 110 G N 1.490 110.298 108.800 0.012 0.000 2.153 110 G HA2 -0.297 3.664 3.960 0.001 0.000 0.252 110 G HA3 -0.297 3.664 3.960 0.001 0.000 0.252 110 G C 0.264 175.167 174.900 0.004 0.000 0.994 110 G CA 0.683 45.790 45.100 0.011 0.000 0.698 110 G HN 0.565 nan 8.290 nan 0.000 0.521 111 R N -1.427 119.071 120.500 -0.004 0.000 2.752 111 R HA 0.658 4.998 4.340 0.001 0.000 0.271 111 R C -0.565 175.723 176.300 -0.019 0.000 1.026 111 R CA -1.114 54.982 56.100 -0.007 0.000 0.901 111 R CB 0.979 31.278 30.300 -0.001 0.000 1.243 111 R HN 0.165 nan 8.270 nan 0.000 0.463 112 E N 0.595 120.783 120.200 -0.020 0.000 2.404 112 E HA 0.245 4.596 4.350 0.001 0.000 0.261 112 E C -0.676 175.910 176.600 -0.024 0.000 1.074 112 E CA -0.474 55.907 56.400 -0.032 0.000 0.917 112 E CB 1.375 31.060 29.700 -0.025 0.000 0.965 112 E HN 0.202 nan 8.360 nan 0.000 0.433 113 V N 2.068 121.960 119.914 -0.037 0.000 2.443 113 V HA 0.332 4.453 4.120 0.001 0.000 0.293 113 V C 0.525 176.620 176.094 0.002 0.000 1.021 113 V CA -0.670 61.626 62.300 -0.007 0.000 0.848 113 V CB 1.656 33.480 31.823 0.002 0.000 0.998 113 V HN 0.803 nan 8.190 nan 0.000 0.424 114 G N 2.336 111.157 108.800 0.035 0.000 2.634 114 G HA2 0.359 4.320 3.960 0.001 0.000 0.255 114 G HA3 0.359 4.320 3.960 0.001 0.000 0.255 114 G C 1.317 176.289 174.900 0.119 0.000 1.205 114 G CA 0.196 45.330 45.100 0.055 0.000 0.884 114 G HN 0.990 nan 8.290 nan 0.000 0.549 115 V N -1.288 118.718 119.914 0.153 0.000 2.392 115 V HA -0.115 4.006 4.120 0.001 0.000 0.249 115 V C 2.864 179.168 176.094 0.349 0.000 1.059 115 V CA 2.331 64.813 62.300 0.303 0.000 1.051 115 V CB -1.376 30.629 31.823 0.303 0.000 0.658 115 V HN 0.820 nan 8.190 nan 0.000 0.455 116 A N 0.408 123.354 122.820 0.210 0.000 1.873 116 A HA -0.226 4.094 4.320 0.001 0.000 0.215 116 A C 2.360 180.032 177.584 0.148 0.000 1.186 116 A CA 1.925 54.064 52.037 0.170 0.000 0.616 116 A CB -0.670 18.389 19.000 0.098 0.000 0.823 116 A HN 0.689 nan 8.150 nan 0.000 0.442 117 E N -1.326 118.946 120.200 0.120 0.000 2.051 117 E HA -0.204 4.147 4.350 0.001 0.000 0.192 117 E C 1.804 178.449 176.600 0.075 0.000 0.991 117 E CA 1.372 57.820 56.400 0.080 0.000 0.799 117 E CB -0.281 29.458 29.700 0.065 0.000 0.748 117 E HN 0.554 nan 8.360 nan 0.000 0.449 118 F N 0.012 119.940 119.950 -0.038 0.000 2.046 118 F HA -0.186 4.342 4.527 0.002 0.000 0.297 118 F C 1.679 177.370 175.800 -0.181 0.000 1.123 118 F CA 1.872 59.781 58.000 -0.152 0.000 1.199 118 F CB -0.742 38.113 39.000 -0.242 0.000 0.972 118 F HN 0.103 nan 8.300 nan 0.000 0.474 119 W N 0.449 121.638 121.300 -0.186 0.000 2.425 119 W HA -0.117 4.543 4.660 0.001 0.000 0.277 119 W C 2.561 178.951 176.519 -0.214 0.000 1.231 119 W CA 1.604 58.784 57.345 -0.275 0.000 1.248 119 W CB -0.773 28.658 29.460 -0.048 0.000 1.117 119 W HN -0.084 nan 8.180 nan 0.000 0.568 120 T N 0.115 114.704 114.554 0.058 0.000 2.777 120 T HA -0.168 4.182 4.350 0.001 0.000 0.266 120 T C 1.615 176.274 174.700 -0.068 0.000 1.040 120 T CA 1.402 63.511 62.100 0.015 0.000 1.141 120 T CB -0.163 68.717 68.868 0.019 0.000 0.868 120 T HN 0.101 nan 8.240 nan 0.000 0.444 121 K N 0.509 120.826 120.400 -0.138 0.000 2.057 121 K HA -0.009 4.311 4.320 0.001 0.000 0.206 121 K C 2.318 178.774 176.600 -0.241 0.000 1.050 121 K CA 0.820 57.003 56.287 -0.173 0.000 0.935 121 K CB -0.372 32.025 32.500 -0.170 0.000 0.715 121 K HN 0.112 nan 8.250 nan 0.000 0.439 122 V N 1.925 121.594 119.914 -0.407 0.000 2.295 122 V HA -0.264 3.857 4.120 0.001 0.000 0.246 122 V C 2.089 178.084 176.094 -0.165 0.000 1.049 122 V CA 1.712 63.763 62.300 -0.415 0.000 1.024 122 V CB -0.347 30.977 31.823 -0.832 0.000 0.648 122 V HN 0.288 nan 8.190 nan 0.000 0.447 123 K N -0.027 120.339 120.400 -0.056 0.000 2.032 123 K HA -0.257 4.064 4.320 0.001 0.000 0.209 123 K C 2.280 178.854 176.600 -0.043 0.000 1.048 123 K CA 1.684 57.981 56.287 0.017 0.000 0.927 123 K CB -0.246 32.289 32.500 0.059 0.000 0.712 123 K HN 0.185 nan 8.250 nan 0.000 0.441 124 K N 1.326 121.681 120.400 -0.074 0.000 2.063 124 K HA -0.107 4.213 4.320 0.001 0.000 0.208 124 K C 1.821 178.341 176.600 -0.133 0.000 1.048 124 K CA 1.708 57.940 56.287 -0.092 0.000 0.928 124 K CB -0.530 31.913 32.500 -0.095 0.000 0.713 124 K HN 0.141 nan 8.250 nan 0.000 0.442 125 A N 0.661 123.384 122.820 -0.162 0.000 1.908 125 A HA -0.120 4.201 4.320 0.001 0.000 0.218 125 A C 2.288 179.718 177.584 -0.258 0.000 1.181 125 A CA 1.757 53.661 52.037 -0.221 0.000 0.627 125 A CB -0.730 18.137 19.000 -0.222 0.000 0.818 125 A HN 0.332 nan 8.150 nan 0.000 0.445 126 L N -1.001 120.124 121.223 -0.163 0.000 2.093 126 L HA -0.182 4.159 4.340 0.001 0.000 0.208 126 L C 2.640 179.439 176.870 -0.117 0.000 1.085 126 L CA 1.712 56.484 54.840 -0.113 0.000 0.755 126 L CB -0.462 41.623 42.059 0.044 0.000 0.904 126 L HN 0.589 nan 8.230 nan 0.000 0.435 127 E N 0.640 120.782 120.200 -0.096 0.000 2.072 127 E HA -0.205 4.146 4.350 0.001 0.000 0.191 127 E C 2.352 178.880 176.600 -0.121 0.000 0.985 127 E CA 0.931 57.283 56.400 -0.079 0.000 0.801 127 E CB 0.032 29.694 29.700 -0.063 0.000 0.750 127 E HN 0.457 nan 8.360 nan 0.000 0.452 128 L N 0.366 121.486 121.223 -0.172 0.000 2.093 128 L HA -0.134 4.207 4.340 0.001 0.000 0.208 128 L C 2.237 178.955 176.870 -0.254 0.000 1.085 128 L CA 0.719 55.442 54.840 -0.196 0.000 0.755 128 L CB -0.100 41.828 42.059 -0.219 0.000 0.904 128 L HN 0.234 nan 8.230 nan 0.000 0.435 129 L N -1.167 119.816 121.223 -0.401 0.000 2.567 129 L HA 0.044 4.384 4.340 0.001 0.000 0.225 129 L C 0.326 176.988 176.870 -0.347 0.000 1.119 129 L CA -0.086 54.388 54.840 -0.610 0.000 0.871 129 L CB -0.167 41.011 42.059 -1.469 0.000 1.036 129 L HN 0.202 nan 8.230 nan 0.000 0.459 130 D N -0.523 119.787 120.400 -0.150 0.000 2.699 130 D HA -0.202 4.438 4.640 0.001 0.000 0.239 130 D C -1.023 175.445 176.300 0.280 0.000 1.136 130 D CA 0.456 54.483 54.000 0.045 0.000 0.668 130 D CB -0.684 40.150 40.800 0.057 0.000 1.060 130 D HN 0.069 nan 8.370 nan 0.000 0.429 131 W N 0.711 121.979 121.300 -0.053 0.000 2.647 131 W HA 0.495 5.156 4.660 0.001 0.000 0.353 131 W C 0.636 177.147 176.519 -0.013 0.000 1.080 131 W CA -1.036 56.271 57.345 -0.064 0.000 1.208 131 W CB 0.528 29.925 29.460 -0.105 0.000 1.396 131 W HN -0.052 nan 8.180 nan 0.000 0.573 132 D N 0.997 121.528 120.400 0.219 0.000 2.302 132 D HA -0.003 4.637 4.640 0.001 0.000 0.248 132 D C 0.743 177.174 176.300 0.219 0.000 1.094 132 D CA 0.091 54.189 54.000 0.163 0.000 0.897 132 D CB 1.362 42.223 40.800 0.101 0.000 1.200 132 D HN 0.604 nan 8.370 nan 0.000 0.429 133 E N 1.209 121.520 120.200 0.185 0.000 2.265 133 E HA -0.180 4.170 4.350 0.001 0.000 0.196 133 E C 1.748 178.482 176.600 0.225 0.000 0.996 133 E CA 0.884 57.423 56.400 0.231 0.000 0.832 133 E CB 0.199 30.003 29.700 0.174 0.000 0.756 133 E HN 0.503 nan 8.360 nan 0.000 0.491 134 S N -0.419 115.376 115.700 0.159 0.000 2.419 134 S HA -0.231 4.239 4.470 0.001 0.000 0.233 134 S C 1.874 176.552 174.600 0.131 0.000 1.016 134 S CA 0.810 59.079 58.200 0.115 0.000 0.974 134 S CB -0.562 62.681 63.200 0.071 0.000 0.786 134 S HN 0.476 nan 8.310 nan 0.000 0.492 135 Y N 2.319 122.655 120.300 0.060 0.000 2.256 135 Y HA -0.034 4.517 4.550 0.001 0.000 0.288 135 Y C 2.008 177.945 175.900 0.063 0.000 1.155 135 Y CA 1.013 59.133 58.100 0.033 0.000 1.203 135 Y CB -0.359 38.125 38.460 0.039 0.000 0.980 135 Y HN 0.208 nan 8.280 nan 0.000 0.530 136 L N -0.811 120.485 121.223 0.121 0.000 2.353 136 L HA -0.155 4.186 4.340 0.001 0.000 0.220 136 L C 1.991 178.862 176.870 0.003 0.000 1.133 136 L CA 1.549 56.437 54.840 0.080 0.000 0.798 136 L CB -1.292 40.919 42.059 0.253 0.000 0.922 136 L HN 0.222 nan 8.230 nan 0.000 0.445 137 S N -1.155 114.524 115.700 -0.035 0.000 2.593 137 S HA 0.093 4.564 4.470 0.001 0.000 0.217 137 S C 0.912 175.322 174.600 -0.317 0.000 0.966 137 S CA -0.246 57.886 58.200 -0.113 0.000 0.914 137 S CB 0.170 63.329 63.200 -0.067 0.000 0.776 137 S HN 0.266 nan 8.310 nan 0.000 0.523 138 R N 0.904 121.190 120.500 -0.356 0.000 2.615 138 R HA 0.298 4.638 4.340 0.001 0.000 0.270 138 R C -0.584 175.481 176.300 -0.392 0.000 1.081 138 R CA -0.162 55.680 56.100 -0.431 0.000 1.154 138 R CB -0.031 30.008 30.300 -0.434 0.000 1.063 138 R HN 0.307 nan 8.270 nan 0.000 0.519 139 Y N 0.422 120.645 120.300 -0.129 0.000 2.310 139 Y HA 0.177 4.727 4.550 0.001 0.000 0.326 139 Y C 0.829 176.633 175.900 -0.159 0.000 1.151 139 Y CA -0.956 57.077 58.100 -0.113 0.000 1.195 139 Y CB 0.833 39.248 38.460 -0.075 0.000 1.210 139 Y HN 0.293 nan 8.280 nan 0.000 0.483 140 L N 5.117 126.347 121.223 0.010 0.000 2.540 140 L HA -0.013 4.328 4.340 0.001 0.000 0.276 140 L C 0.387 177.153 176.870 -0.174 0.000 1.212 140 L CA 0.229 54.993 54.840 -0.128 0.000 0.893 140 L CB -0.233 41.692 42.059 -0.224 0.000 1.138 140 L HN 0.800 nan 8.230 nan 0.000 0.491 141 N N 2.560 121.124 118.700 -0.227 0.000 2.747 141 N HA -0.238 4.503 4.740 0.001 0.000 0.249 141 N C 0.870 176.050 175.510 -0.549 0.000 1.107 141 N CA 1.296 54.104 53.050 -0.404 0.000 0.707 141 N CB -0.856 37.321 38.487 -0.517 0.000 1.054 141 N HN 0.811 nan 8.380 nan 0.000 0.555 142 E N 0.015 120.079 120.200 -0.227 0.000 2.085 142 E HA -0.130 4.221 4.350 0.001 0.000 0.194 142 E C 1.908 178.503 176.600 -0.009 0.000 0.994 142 E CA 1.526 57.879 56.400 -0.079 0.000 0.801 142 E CB -0.130 29.597 29.700 0.044 0.000 0.743 142 E HN 0.537 nan 8.360 nan 0.000 0.453 143 G N -0.578 108.214 108.800 -0.013 0.000 3.189 143 G HA2 0.020 3.980 3.960 0.001 0.000 0.225 143 G HA3 0.020 3.980 3.960 0.001 0.000 0.225 143 G C -0.104 174.947 174.900 0.252 0.000 1.159 143 G CA -0.471 44.714 45.100 0.143 0.000 0.763 143 G HN 0.185 nan 8.290 nan 0.000 0.549 144 F N 1.531 121.495 119.950 0.023 0.000 2.970 144 F HA -0.217 4.311 4.527 0.001 0.000 0.251 144 F C 1.153 176.967 175.800 0.024 0.000 0.993 144 F CA 0.566 58.577 58.000 0.019 0.000 0.869 144 F CB -2.278 36.729 39.000 0.012 0.000 0.762 144 F HN 0.289 nan 8.300 nan 0.000 0.817 145 S N -1.387 114.382 115.700 0.115 0.000 2.566 145 S HA 0.774 5.245 4.470 0.001 0.000 0.298 145 S C 1.057 175.701 174.600 0.072 0.000 1.083 145 S CA -0.456 57.801 58.200 0.095 0.000 0.978 145 S CB 1.873 65.120 63.200 0.078 0.000 1.073 145 S HN 0.295 nan 8.310 nan 0.000 0.491 146 G N 0.852 109.697 108.800 0.074 0.000 2.408 146 G HA2 0.085 4.045 3.960 0.001 0.000 0.217 146 G HA3 0.085 4.045 3.960 0.001 0.000 0.217 146 G C 1.244 176.188 174.900 0.074 0.000 1.150 146 G CA 0.547 45.692 45.100 0.074 0.000 0.776 146 G HN 1.025 nan 8.290 nan 0.000 0.542 147 G N 0.415 109.253 108.800 0.063 0.000 2.422 147 G HA2 -0.191 3.770 3.960 0.001 0.000 0.218 147 G HA3 -0.191 3.770 3.960 0.001 0.000 0.218 147 G C 1.520 176.455 174.900 0.058 0.000 1.146 147 G CA 1.133 46.267 45.100 0.056 0.000 0.769 147 G HN 0.533 nan 8.290 nan 0.000 0.547 148 E N 0.603 120.838 120.200 0.057 0.000 2.150 148 E HA -0.080 4.271 4.350 0.001 0.000 0.193 148 E C 2.835 179.489 176.600 0.090 0.000 0.985 148 E CA 1.375 57.816 56.400 0.068 0.000 0.814 148 E CB -0.133 29.592 29.700 0.042 0.000 0.752 148 E HN 0.434 nan 8.360 nan 0.000 0.466 149 K N 1.466 121.913 120.400 0.079 0.000 2.097 149 K HA -0.109 4.212 4.320 0.001 0.000 0.205 149 K C 1.956 178.643 176.600 0.145 0.000 1.050 149 K CA 1.361 57.706 56.287 0.096 0.000 0.938 149 K CB -0.451 32.099 32.500 0.083 0.000 0.718 149 K HN -0.044 nan 8.250 nan 0.000 0.442 150 K N -0.017 120.466 120.400 0.140 0.000 2.025 150 K HA -0.060 4.260 4.320 0.001 0.000 0.207 150 K C 2.378 179.102 176.600 0.208 0.000 1.049 150 K CA 1.392 57.778 56.287 0.166 0.000 0.933 150 K CB -0.247 32.336 32.500 0.139 0.000 0.714 150 K HN 0.416 nan 8.250 nan 0.000 0.438 151 R N 1.027 121.643 120.500 0.194 0.000 2.091 151 R HA -0.107 4.234 4.340 0.001 0.000 0.238 151 R C 1.887 178.423 176.300 0.393 0.000 1.136 151 R CA 1.609 57.873 56.100 0.273 0.000 0.959 151 R CB -0.070 30.248 30.300 0.031 0.000 0.856 151 R HN 0.184 nan 8.270 nan 0.000 0.437 152 N N 0.534 119.425 118.700 0.319 0.000 2.244 152 N HA -0.142 4.598 4.740 0.001 0.000 0.183 152 N C 1.244 176.957 175.510 0.339 0.000 1.016 152 N CA 1.241 54.497 53.050 0.343 0.000 0.866 152 N CB -0.078 38.551 38.487 0.238 0.000 0.980 152 N HN 0.402 nan 8.380 nan 0.000 0.430 153 E N 0.044 120.431 120.200 0.311 0.000 2.208 153 E HA -0.007 4.343 4.350 0.001 0.000 0.193 153 E C 1.383 178.168 176.600 0.308 0.000 0.988 153 E CA 0.327 56.942 56.400 0.358 0.000 0.828 153 E CB 0.145 30.052 29.700 0.344 0.000 0.763 153 E HN 0.255 nan 8.360 nan 0.000 0.478 154 I N 1.130 121.836 120.570 0.228 0.000 2.439 154 I HA -0.176 3.995 4.170 0.001 0.000 0.251 154 I C 2.295 178.411 176.117 -0.001 0.000 1.139 154 I CA 0.906 62.257 61.300 0.085 0.000 1.438 154 I CB -0.643 37.420 38.000 0.105 0.000 1.085 154 I HN 0.181 nan 8.210 nan 0.000 0.427 155 L N -0.010 121.285 121.223 0.119 0.000 2.046 155 L HA -0.245 4.096 4.340 0.001 0.000 0.208 155 L C 2.634 179.532 176.870 0.046 0.000 1.077 155 L CA 1.356 56.230 54.840 0.058 0.000 0.747 155 L CB -0.250 41.964 42.059 0.257 0.000 0.896 155 L HN 0.300 nan 8.230 nan 0.000 0.432 156 Q N -0.710 119.186 119.800 0.159 0.000 2.084 156 Q HA -0.268 4.073 4.340 0.001 0.000 0.202 156 Q C 2.180 178.234 176.000 0.091 0.000 0.978 156 Q CA 1.506 57.429 55.803 0.201 0.000 0.844 156 Q CB -0.178 28.803 28.738 0.405 0.000 0.898 156 Q HN 0.356 nan 8.270 nan 0.000 0.426 157 L N 0.373 121.516 121.223 -0.134 0.000 2.012 157 L HA -0.218 4.123 4.340 0.001 0.000 0.210 157 L C 1.861 178.520 176.870 -0.353 0.000 1.073 157 L CA 1.694 56.161 54.840 -0.622 0.000 0.748 157 L CB -0.364 41.291 42.059 -0.673 0.000 0.891 157 L HN 0.151 nan 8.230 nan 0.000 0.431 158 L N -1.648 119.418 121.223 -0.262 0.000 2.156 158 L HA -0.083 4.257 4.340 0.001 0.000 0.208 158 L C 2.302 179.064 176.870 -0.179 0.000 1.095 158 L CA 1.002 55.691 54.840 -0.253 0.000 0.770 158 L CB -0.622 41.271 42.059 -0.275 0.000 0.914 158 L HN 0.083 nan 8.230 nan 0.000 0.439 159 V N -0.993 118.847 119.914 -0.124 0.000 2.488 159 V HA -0.162 3.959 4.120 0.001 0.000 0.246 159 V C 2.142 178.209 176.094 -0.046 0.000 1.046 159 V CA 1.126 63.368 62.300 -0.096 0.000 1.053 159 V CB -0.295 31.479 31.823 -0.081 0.000 0.679 159 V HN 0.321 nan 8.190 nan 0.000 0.458 160 L N -0.437 120.788 121.223 0.003 0.000 2.395 160 L HA 0.069 4.409 4.340 0.001 0.000 0.218 160 L C 0.698 177.590 176.870 0.037 0.000 1.130 160 L CA 0.418 55.294 54.840 0.060 0.000 0.826 160 L CB -0.522 41.650 42.059 0.188 0.000 0.941 160 L HN 0.424 nan 8.230 nan 0.000 0.451 161 E N 0.019 120.200 120.200 -0.031 0.000 2.222 161 E HA -0.180 4.171 4.350 0.001 0.000 0.189 161 E C -2.094 174.525 176.600 0.032 0.000 1.415 161 E CA -0.352 56.021 56.400 -0.045 0.000 0.689 161 E CB -1.308 28.364 29.700 -0.047 0.000 1.107 161 E HN 0.379 nan 8.360 nan 0.000 0.350 162 P HA 0.047 nan 4.420 nan 0.000 0.274 162 P C 0.513 177.913 177.300 0.166 0.000 1.256 162 P CA -0.211 62.993 63.100 0.175 0.000 0.795 162 P CB 0.933 32.816 31.700 0.304 0.000 1.038 163 T N -1.053 113.551 114.554 0.082 0.000 2.976 163 T HA 0.068 4.419 4.350 0.001 0.000 0.257 163 T C 0.040 174.473 174.700 -0.445 0.000 1.051 163 T CA 1.420 63.439 62.100 -0.135 0.000 1.141 163 T CB -0.351 68.406 68.868 -0.184 0.000 0.881 163 T HN 0.388 nan 8.240 nan 0.000 0.461 164 Y N -0.004 120.287 120.300 -0.015 0.000 2.477 164 Y HA 0.652 5.203 4.550 0.001 0.000 0.347 164 Y C -0.367 175.515 175.900 -0.031 0.000 0.981 164 Y CA -1.455 56.543 58.100 -0.170 0.000 1.033 164 Y CB 1.817 40.204 38.460 -0.122 0.000 1.245 164 Y HN 0.025 nan 8.280 nan 0.000 0.455 165 A N 1.999 124.843 122.820 0.039 0.000 2.398 165 A HA 0.794 5.115 4.320 0.001 0.000 0.301 165 A C -1.837 175.833 177.584 0.143 0.000 1.041 165 A CA -0.700 51.464 52.037 0.212 0.000 0.711 165 A CB 1.164 20.327 19.000 0.272 0.000 1.240 165 A HN 0.475 nan 8.150 nan 0.000 0.420 166 V N 3.458 123.483 119.914 0.186 0.000 2.357 166 V HA 0.414 4.534 4.120 0.001 0.000 0.284 166 V C -0.546 175.647 176.094 0.165 0.000 1.018 166 V CA -0.147 62.223 62.300 0.118 0.000 0.841 166 V CB 0.986 32.845 31.823 0.061 0.000 0.991 166 V HN 0.714 nan 8.190 nan 0.000 0.437 167 L N 4.318 125.632 121.223 0.151 0.000 2.316 167 L HA 0.535 4.875 4.340 0.001 0.000 0.280 167 L C -0.437 176.512 176.870 0.132 0.000 1.006 167 L CA -0.408 54.533 54.840 0.167 0.000 0.836 167 L CB 1.674 43.840 42.059 0.178 0.000 1.221 167 L HN 0.498 nan 8.230 nan 0.000 0.418 168 D N 3.313 123.786 120.400 0.120 0.000 2.347 168 D HA 0.114 4.755 4.640 0.001 0.000 0.235 168 D C 0.286 176.656 176.300 0.117 0.000 1.149 168 D CA -0.104 53.957 54.000 0.101 0.000 0.850 168 D CB 1.232 42.077 40.800 0.076 0.000 1.061 168 D HN 0.402 nan 8.370 nan 0.000 0.487 169 E N 1.945 122.221 120.200 0.127 0.000 2.499 169 E HA 0.002 4.353 4.350 0.001 0.000 0.199 169 E C 1.625 178.315 176.600 0.150 0.000 1.016 169 E CA 0.121 56.606 56.400 0.141 0.000 0.933 169 E CB 0.269 30.061 29.700 0.154 0.000 1.050 169 E HN 0.605 nan 8.360 nan 0.000 0.462 170 T N -0.115 114.518 114.554 0.132 0.000 2.833 170 T HA -0.185 4.166 4.350 0.001 0.000 0.269 170 T C 1.389 176.166 174.700 0.128 0.000 1.054 170 T CA 1.403 63.584 62.100 0.136 0.000 1.135 170 T CB -0.178 68.743 68.868 0.087 0.000 0.869 170 T HN 0.088 nan 8.240 nan 0.000 0.466 171 D N 1.239 121.703 120.400 0.107 0.000 2.310 171 D HA -0.013 4.627 4.640 0.001 0.000 0.212 171 D C 1.813 178.178 176.300 0.110 0.000 0.965 171 D CA 0.570 54.627 54.000 0.096 0.000 0.879 171 D CB -0.610 40.240 40.800 0.082 0.000 0.921 171 D HN 0.446 nan 8.370 nan 0.000 0.510 172 S N -0.521 115.257 115.700 0.130 0.000 2.501 172 S HA 0.320 4.791 4.470 0.001 0.000 0.220 172 S C 1.545 176.228 174.600 0.139 0.000 0.997 172 S CA 0.382 58.658 58.200 0.126 0.000 0.919 172 S CB -0.050 63.228 63.200 0.131 0.000 0.778 172 S HN 0.725 nan 8.310 nan 0.000 0.523 173 G N 2.019 110.940 108.800 0.202 0.000 2.651 173 G HA2 -0.314 3.646 3.960 0.001 0.000 0.315 173 G HA3 -0.314 3.646 3.960 0.001 0.000 0.315 173 G C 0.293 175.256 174.900 0.105 0.000 1.258 173 G CA 0.551 45.809 45.100 0.263 0.000 1.002 173 G HN 0.450 nan 8.290 nan 0.000 0.551 174 L N 1.498 122.678 121.223 -0.072 0.000 2.928 174 L HA 0.263 4.604 4.340 0.001 0.000 0.246 174 L C 0.484 177.343 176.870 -0.019 0.000 1.239 174 L CA -0.151 54.606 54.840 -0.137 0.000 1.035 174 L CB 0.319 42.196 42.059 -0.304 0.000 1.360 174 L HN 0.491 nan 8.230 nan 0.000 0.529 175 D N 1.490 121.909 120.400 0.031 0.000 2.367 175 D HA -0.017 4.623 4.640 0.001 0.000 0.255 175 D C 1.407 177.742 176.300 0.059 0.000 1.300 175 D CA -0.035 53.989 54.000 0.041 0.000 0.959 175 D CB 0.688 41.520 40.800 0.053 0.000 1.064 175 D HN 0.050 nan 8.370 nan 0.000 0.509 176 I N 2.906 123.506 120.570 0.050 0.000 2.194 176 I HA -0.266 3.905 4.170 0.001 0.000 0.246 176 I C 1.640 177.758 176.117 0.002 0.000 1.093 176 I CA 1.053 62.389 61.300 0.060 0.000 1.355 176 I CB -0.650 37.373 38.000 0.040 0.000 1.046 176 I HN 0.403 nan 8.210 nan 0.000 0.413 177 D N 1.079 121.474 120.400 -0.009 0.000 2.123 177 D HA -0.133 4.508 4.640 0.001 0.000 0.196 177 D C 2.262 178.564 176.300 0.003 0.000 0.992 177 D CA 1.655 55.639 54.000 -0.027 0.000 0.833 177 D CB -0.001 40.783 40.800 -0.026 0.000 0.954 177 D HN 0.354 nan 8.370 nan 0.000 0.455 178 A N 0.798 123.640 122.820 0.037 0.000 1.898 178 A HA -0.092 4.228 4.320 0.001 0.000 0.216 178 A C 2.435 180.076 177.584 0.097 0.000 1.181 178 A CA 0.775 52.853 52.037 0.068 0.000 0.620 178 A CB -0.693 18.355 19.000 0.079 0.000 0.819 178 A HN 0.184 nan 8.150 nan 0.000 0.442 179 L N -0.847 120.447 121.223 0.118 0.000 2.093 179 L HA -0.169 4.172 4.340 0.001 0.000 0.208 179 L C 2.519 179.481 176.870 0.154 0.000 1.085 179 L CA 1.560 56.513 54.840 0.189 0.000 0.755 179 L CB -0.458 41.785 42.059 0.307 0.000 0.904 179 L HN 0.334 nan 8.230 nan 0.000 0.435 180 K N -0.289 120.108 120.400 -0.005 0.000 2.148 180 K HA -0.098 4.222 4.320 0.001 0.000 0.204 180 K C 2.078 178.682 176.600 0.007 0.000 1.050 180 K CA 0.881 57.091 56.287 -0.129 0.000 0.942 180 K CB -0.087 32.241 32.500 -0.286 0.000 0.724 180 K HN 0.088 nan 8.250 nan 0.000 0.446 181 V N 0.903 120.854 119.914 0.061 0.000 2.295 181 V HA -0.227 3.894 4.120 0.001 0.000 0.246 181 V C 2.225 178.399 176.094 0.133 0.000 1.049 181 V CA 1.506 63.890 62.300 0.141 0.000 1.024 181 V CB -0.255 31.666 31.823 0.165 0.000 0.648 181 V HN 0.075 nan 8.190 nan 0.000 0.447 182 V N 0.284 120.273 119.914 0.126 0.000 2.343 182 V HA -0.245 3.875 4.120 0.001 0.000 0.247 182 V C 2.711 178.865 176.094 0.100 0.000 1.051 182 V CA 1.959 64.330 62.300 0.119 0.000 1.036 182 V CB -1.174 30.734 31.823 0.141 0.000 0.654 182 V HN 0.557 nan 8.190 nan 0.000 0.451 183 A N -0.096 122.797 122.820 0.122 0.000 1.908 183 A HA -0.283 4.038 4.320 0.001 0.000 0.218 183 A C 2.417 180.037 177.584 0.060 0.000 1.181 183 A CA 2.189 54.301 52.037 0.125 0.000 0.627 183 A CB -0.600 18.521 19.000 0.202 0.000 0.818 183 A HN 0.480 nan 8.150 nan 0.000 0.445 184 R N -0.782 119.737 120.500 0.032 0.000 2.081 184 R HA -0.120 4.220 4.340 0.001 0.000 0.235 184 R C 2.305 178.557 176.300 -0.081 0.000 1.131 184 R CA 1.538 57.627 56.100 -0.019 0.000 0.960 184 R CB -0.640 29.656 30.300 -0.006 0.000 0.856 184 R HN 0.492 nan 8.270 nan 0.000 0.436 185 G N -0.191 108.560 108.800 -0.081 0.000 2.421 185 G HA2 -0.200 3.761 3.960 0.001 0.000 0.216 185 G HA3 -0.200 3.761 3.960 0.001 0.000 0.216 185 G C 1.399 176.209 174.900 -0.151 0.000 1.171 185 G CA 0.825 45.832 45.100 -0.154 0.000 0.775 185 G HN 0.217 nan 8.290 nan 0.000 0.543 186 V N 1.642 121.527 119.914 -0.049 0.000 2.343 186 V HA -0.193 3.927 4.120 0.001 0.000 0.247 186 V C 2.641 178.722 176.094 -0.023 0.000 1.051 186 V CA 1.845 64.150 62.300 0.008 0.000 1.036 186 V CB -0.472 31.426 31.823 0.125 0.000 0.654 186 V HN 0.320 nan 8.190 nan 0.000 0.451 187 N N 0.554 119.246 118.700 -0.013 0.000 2.223 187 N HA -0.098 4.643 4.740 0.001 0.000 0.185 187 N C 1.843 177.302 175.510 -0.085 0.000 1.016 187 N CA 1.561 54.601 53.050 -0.017 0.000 0.863 187 N CB -0.369 38.119 38.487 0.003 0.000 0.983 187 N HN 0.508 nan 8.380 nan 0.000 0.429 188 A N 0.588 123.322 122.820 -0.142 0.000 2.015 188 A HA -0.014 4.306 4.320 0.001 0.000 0.219 188 A C 2.038 179.465 177.584 -0.262 0.000 1.163 188 A CA 0.956 52.879 52.037 -0.189 0.000 0.646 188 A CB -0.139 18.726 19.000 -0.226 0.000 0.806 188 A HN 0.102 nan 8.150 nan 0.000 0.448 189 M N -0.316 119.052 119.600 -0.387 0.000 2.541 189 M HA 0.121 4.601 4.480 0.001 0.000 0.252 189 M C 0.475 176.464 176.300 -0.517 0.000 1.125 189 M CA 0.256 55.146 55.300 -0.683 0.000 1.091 189 M CB -0.696 31.050 32.600 -1.423 0.000 1.420 189 M HN 0.262 nan 8.290 nan 0.000 0.486 190 R N 1.072 121.460 120.500 -0.187 0.000 2.537 190 R HA 0.245 4.586 4.340 0.001 0.000 0.281 190 R C 0.496 176.805 176.300 0.015 0.000 0.988 190 R CA 0.685 56.809 56.100 0.040 0.000 1.077 190 R CB -0.044 30.285 30.300 0.048 0.000 0.932 190 R HN 0.371 nan 8.270 nan 0.000 0.409 191 G N 2.693 111.545 108.800 0.087 0.000 2.322 191 G HA2 0.087 4.048 3.960 0.001 0.000 0.295 191 G HA3 0.087 4.048 3.960 0.001 0.000 0.295 191 G C -2.551 172.384 174.900 0.059 0.000 1.369 191 G CA -0.873 44.252 45.100 0.041 0.000 0.821 191 G HN 0.344 nan 8.290 nan 0.000 0.536 192 P HA 0.040 nan 4.420 nan 0.000 0.230 192 P C 1.018 178.318 177.300 -0.000 0.000 1.158 192 P CA 1.692 64.802 63.100 0.015 0.000 0.769 192 P CB -0.037 31.668 31.700 0.007 0.000 0.807 193 N N -0.944 117.760 118.700 0.007 0.000 2.238 193 N HA 0.214 4.955 4.740 0.001 0.000 0.222 193 N C -0.465 175.039 175.510 -0.010 0.000 1.133 193 N CA -0.542 52.495 53.050 -0.023 0.000 0.854 193 N CB -0.247 38.229 38.487 -0.017 0.000 1.041 193 N HN 0.109 nan 8.380 nan 0.000 0.510 194 F N -0.158 119.677 119.950 -0.191 0.000 2.581 194 F HA 0.690 5.217 4.527 0.001 0.000 0.311 194 F C -0.008 175.676 175.800 -0.192 0.000 1.113 194 F CA -1.024 56.838 58.000 -0.229 0.000 0.935 194 F CB 1.884 40.797 39.000 -0.146 0.000 1.232 194 F HN 0.070 nan 8.300 nan 0.000 0.445 195 G N 2.785 110.988 108.800 -0.995 0.000 2.571 195 G HA2 0.818 4.779 3.960 0.001 0.000 0.304 195 G HA3 0.818 4.779 3.960 0.001 0.000 0.304 195 G C -2.124 172.283 174.900 -0.821 0.000 1.314 195 G CA -0.559 44.174 45.100 -0.611 0.000 0.975 195 G HN 1.071 nan 8.290 nan 0.000 0.485 196 A N 0.453 123.006 122.820 -0.444 0.000 2.539 196 A HA 0.800 5.121 4.320 0.001 0.000 0.296 196 A C -1.830 175.718 177.584 -0.060 0.000 1.073 196 A CA -0.641 51.239 52.037 -0.261 0.000 0.700 196 A CB 2.143 21.069 19.000 -0.124 0.000 1.296 196 A HN 1.388 nan 8.150 nan 0.000 0.405 197 L N 1.940 123.163 121.223 -0.001 0.000 2.372 197 L HA 0.659 5.000 4.340 0.001 0.000 0.274 197 L C -1.279 175.642 176.870 0.085 0.000 0.988 197 L CA -0.337 54.531 54.840 0.047 0.000 0.833 197 L CB 1.747 43.805 42.059 -0.002 0.000 1.236 197 L HN 0.428 nan 8.230 nan 0.000 0.410 198 V N 6.778 126.761 119.914 0.115 0.000 2.350 198 V HA 0.420 4.540 4.120 0.001 0.000 0.276 198 V C 0.319 176.480 176.094 0.111 0.000 1.028 198 V CA -0.334 62.038 62.300 0.120 0.000 0.860 198 V CB 1.223 33.124 31.823 0.129 0.000 0.990 198 V HN 0.583 nan 8.190 nan 0.000 0.453 199 I N 4.675 125.306 120.570 0.101 0.000 2.331 199 I HA 0.567 4.737 4.170 0.001 0.000 0.292 199 I C 0.248 176.429 176.117 0.106 0.000 0.998 199 I CA 0.250 61.603 61.300 0.088 0.000 1.267 199 I CB 1.678 39.715 38.000 0.062 0.000 1.386 199 I HN 0.636 nan 8.210 nan 0.000 0.476 200 T N 2.859 117.480 114.554 0.112 0.000 2.886 200 T HA 0.228 4.579 4.350 0.001 0.000 0.330 200 T C 0.001 174.789 174.700 0.146 0.000 1.488 200 T CA -0.402 61.783 62.100 0.141 0.000 1.054 200 T CB 1.229 70.188 68.868 0.151 0.000 1.348 200 T HN 0.737 nan 8.240 nan 0.000 0.489 201 H N 2.139 121.233 119.070 0.041 0.000 2.388 201 H HA 0.413 4.970 4.556 0.001 0.000 0.304 201 H C -0.218 175.110 175.328 -0.000 0.000 1.049 201 H CA 0.757 56.781 56.048 -0.039 0.000 1.371 201 H CB 0.105 29.719 29.762 -0.247 0.000 1.436 201 H HN 0.545 nan 8.280 nan 0.000 0.544 202 Y N 1.057 121.470 120.300 0.187 0.000 2.301 202 Y HA 0.062 4.613 4.550 0.001 0.000 0.328 202 Y C 1.803 177.720 175.900 0.028 0.000 1.242 202 Y CA -0.230 57.924 58.100 0.089 0.000 1.323 202 Y CB 0.995 39.535 38.460 0.133 0.000 1.266 202 Y HN 0.253 nan 8.280 nan 0.000 0.527 203 Q N 2.019 121.911 119.800 0.153 0.000 2.378 203 Q HA -0.139 4.201 4.340 0.001 0.000 0.205 203 Q C 1.909 177.907 176.000 -0.003 0.000 0.954 203 Q CA 0.672 56.499 55.803 0.040 0.000 0.901 203 Q CB 0.012 28.739 28.738 -0.018 0.000 0.981 203 Q HN 0.763 nan 8.270 nan 0.000 0.483 204 R N 1.231 121.746 120.500 0.025 0.000 2.159 204 R HA -0.175 4.166 4.340 0.001 0.000 0.249 204 R C 2.198 178.327 176.300 -0.286 0.000 1.136 204 R CA 2.034 58.071 56.100 -0.106 0.000 0.951 204 R CB -1.126 29.150 30.300 -0.041 0.000 0.876 204 R HN 0.460 nan 8.270 nan 0.000 0.440 205 I N 0.040 120.553 120.570 -0.095 0.000 2.454 205 I HA -0.213 3.957 4.170 0.001 0.000 0.254 205 I C 1.213 177.234 176.117 -0.160 0.000 1.156 205 I CA 1.127 62.386 61.300 -0.068 0.000 1.433 205 I CB 0.075 38.153 38.000 0.129 0.000 1.082 205 I HN 0.228 nan 8.210 nan 0.000 0.432 206 L N 0.517 121.661 121.223 -0.132 0.000 2.551 206 L HA -0.088 4.252 4.340 0.001 0.000 0.228 206 L C 1.652 178.427 176.870 -0.158 0.000 1.153 206 L CA 0.304 55.090 54.840 -0.090 0.000 0.851 206 L CB -0.809 41.225 42.059 -0.041 0.000 0.959 206 L HN 0.313 nan 8.230 nan 0.000 0.451 207 N N -0.655 117.827 118.700 -0.362 0.000 2.446 207 N HA -0.062 4.678 4.740 0.001 0.000 0.179 207 N C 1.452 176.842 175.510 -0.200 0.000 1.054 207 N CA 0.978 53.837 53.050 -0.319 0.000 0.905 207 N CB 0.212 38.453 38.487 -0.410 0.000 0.973 207 N HN 0.502 nan 8.380 nan 0.000 0.448 208 Y N 0.018 120.337 120.300 0.033 0.000 2.522 208 Y HA 0.361 4.912 4.550 0.001 0.000 0.277 208 Y C 0.823 176.745 175.900 0.036 0.000 1.104 208 Y CA -0.166 57.954 58.100 0.032 0.000 1.260 208 Y CB 0.836 39.318 38.460 0.037 0.000 1.151 208 Y HN -0.175 nan 8.280 nan 0.000 0.539 209 I N 2.034 122.687 120.570 0.138 0.000 2.405 209 I HA 0.170 4.340 4.170 0.001 0.000 0.280 209 I C -0.651 175.504 176.117 0.063 0.000 1.027 209 I CA -0.784 60.581 61.300 0.109 0.000 1.161 209 I CB 1.257 39.330 38.000 0.121 0.000 1.300 209 I HN 0.022 nan 8.210 nan 0.000 0.463 210 Q N 9.385 129.219 119.800 0.056 0.000 2.281 210 Q HA 0.268 4.609 4.340 0.001 0.000 0.267 210 Q C -2.297 173.729 176.000 0.043 0.000 1.053 210 Q CA -1.125 54.698 55.803 0.033 0.000 0.905 210 Q CB 0.821 29.576 28.738 0.028 0.000 1.195 210 Q HN 0.314 nan 8.270 nan 0.000 0.398 211 P HA 0.135 nan 4.420 nan 0.000 0.286 211 P C -0.722 176.575 177.300 -0.004 0.000 1.261 211 P CA -0.300 62.823 63.100 0.037 0.000 0.821 211 P CB 1.384 33.100 31.700 0.026 0.000 1.013 212 D N 0.813 121.216 120.400 0.006 0.000 2.234 212 D HA -0.020 4.620 4.640 0.001 0.000 0.205 212 D C 0.649 176.823 176.300 -0.210 0.000 0.962 212 D CA 1.540 55.512 54.000 -0.047 0.000 0.855 212 D CB 0.647 41.477 40.800 0.050 0.000 0.951 212 D HN 0.419 nan 8.370 nan 0.000 0.500 213 K N 0.065 120.226 120.400 -0.399 0.000 2.546 213 K HA 0.386 4.707 4.320 0.001 0.000 0.264 213 K C -1.861 174.487 176.600 -0.419 0.000 0.937 213 K CA -0.528 55.432 56.287 -0.544 0.000 0.833 213 K CB 2.669 34.590 32.500 -0.965 0.000 1.378 213 K HN -0.322 nan 8.250 nan 0.000 0.432 214 V N 3.883 123.586 119.914 -0.352 0.000 2.495 214 V HA 0.439 4.559 4.120 0.001 0.000 0.298 214 V C -0.812 175.106 176.094 -0.293 0.000 1.031 214 V CA -0.746 61.438 62.300 -0.193 0.000 0.871 214 V CB 1.546 33.313 31.823 -0.092 0.000 0.988 214 V HN 0.741 nan 8.190 nan 0.000 0.432 215 H N 3.068 122.137 119.070 -0.001 0.000 2.495 215 H HA 0.637 5.194 4.556 0.001 0.000 0.348 215 H C -1.096 174.245 175.328 0.021 0.000 1.113 215 H CA -0.528 55.525 56.048 0.007 0.000 1.195 215 H CB 2.467 32.241 29.762 0.021 0.000 1.521 215 H HN 0.391 nan 8.280 nan 0.000 0.509 216 V N 4.658 124.644 119.914 0.120 0.000 2.448 216 V HA 0.283 4.404 4.120 0.001 0.000 0.295 216 V C 0.211 176.344 176.094 0.065 0.000 1.025 216 V CA -0.597 61.767 62.300 0.106 0.000 0.859 216 V CB 1.762 33.646 31.823 0.102 0.000 0.988 216 V HN 0.685 nan 8.190 nan 0.000 0.431 217 M N 5.479 125.103 119.600 0.040 0.000 2.423 217 M HA 0.690 5.171 4.480 0.001 0.000 0.335 217 M C -0.704 175.574 176.300 -0.036 0.000 1.177 217 M CA -0.115 55.175 55.300 -0.016 0.000 1.038 217 M CB 1.747 34.319 32.600 -0.046 0.000 1.641 217 M HN 0.497 nan 8.290 nan 0.000 0.455 218 M N 1.746 121.315 119.600 -0.052 0.000 2.365 218 M HA 0.227 4.708 4.480 0.001 0.000 0.287 218 M C -1.090 175.170 176.300 -0.066 0.000 1.154 218 M CA -0.606 54.660 55.300 -0.057 0.000 0.941 218 M CB 2.249 34.826 32.600 -0.037 0.000 1.704 218 M HN 0.672 nan 8.290 nan 0.000 0.479 219 D N 2.086 122.448 120.400 -0.064 0.000 2.686 219 D HA -0.172 4.468 4.640 0.001 0.000 0.235 219 D C 0.993 177.240 176.300 -0.089 0.000 1.160 219 D CA 2.011 55.975 54.000 -0.060 0.000 0.645 219 D CB -0.983 39.791 40.800 -0.042 0.000 1.039 219 D HN 1.245 nan 8.370 nan 0.000 0.423 220 G N 0.165 108.901 108.800 -0.106 0.000 2.153 220 G HA2 -0.356 3.605 3.960 0.001 0.000 0.252 220 G HA3 -0.356 3.605 3.960 0.001 0.000 0.252 220 G C 0.309 175.080 174.900 -0.214 0.000 0.994 220 G CA 0.969 45.977 45.100 -0.154 0.000 0.698 220 G HN 0.864 nan 8.290 nan 0.000 0.521 221 R N -2.008 118.391 120.500 -0.170 0.000 2.764 221 R HA 0.704 5.044 4.340 0.001 0.000 0.270 221 R C -0.753 175.485 176.300 -0.103 0.000 1.014 221 R CA -1.042 54.952 56.100 -0.177 0.000 0.904 221 R CB 1.259 31.436 30.300 -0.205 0.000 1.236 221 R HN 0.231 nan 8.270 nan 0.000 0.466 222 V N 2.546 122.411 119.914 -0.080 0.000 2.470 222 V HA 0.061 4.182 4.120 0.001 0.000 0.276 222 V C 1.190 177.271 176.094 -0.022 0.000 1.040 222 V CA 0.045 62.331 62.300 -0.023 0.000 1.008 222 V CB 1.245 33.081 31.823 0.022 0.000 0.990 222 V HN 0.724 nan 8.190 nan 0.000 0.477 223 V N 1.803 121.706 119.914 -0.017 0.000 3.643 223 V HA 0.779 4.900 4.120 0.001 0.000 0.280 223 V C 0.533 176.608 176.094 -0.033 0.000 1.351 223 V CA 0.616 62.898 62.300 -0.031 0.000 1.073 223 V CB 0.042 31.838 31.823 -0.045 0.000 0.863 223 V HN 0.933 nan 8.190 nan 0.000 0.436 224 A N 0.460 123.270 122.820 -0.016 0.000 2.605 224 A HA 0.812 5.132 4.320 0.001 0.000 0.294 224 A C -0.334 177.236 177.584 -0.022 0.000 1.062 224 A CA 0.221 52.240 52.037 -0.029 0.000 0.682 224 A CB 1.462 20.430 19.000 -0.053 0.000 1.278 224 A HN 0.862 nan 8.150 nan 0.000 0.410 225 T N -1.289 113.232 114.554 -0.054 0.000 2.883 225 T HA 0.967 5.317 4.350 0.001 0.000 0.301 225 T C -0.011 174.617 174.700 -0.119 0.000 1.158 225 T CA -0.048 61.975 62.100 -0.129 0.000 1.007 225 T CB 1.644 70.415 68.868 -0.161 0.000 1.186 225 T HN 2.506 nan 8.240 nan 0.000 0.499 226 G N -0.558 108.142 108.800 -0.167 0.000 2.341 226 G HA2 0.631 4.591 3.960 0.001 0.000 0.299 226 G HA3 0.631 4.591 3.960 0.001 0.000 0.299 226 G C -0.213 174.602 174.900 -0.142 0.000 1.274 226 G CA -0.221 44.808 45.100 -0.117 0.000 0.853 226 G HN 1.055 nan 8.290 nan 0.000 0.493 227 G N -0.818 107.924 108.800 -0.097 0.000 2.510 227 G HA2 0.548 4.509 3.960 0.001 0.000 0.280 227 G HA3 0.548 4.509 3.960 0.001 0.000 0.280 227 G C -1.185 173.668 174.900 -0.078 0.000 1.386 227 G CA -0.434 44.609 45.100 -0.095 0.000 1.047 227 G HN 0.406 nan 8.290 nan 0.000 0.527 228 P HA -0.094 nan 4.420 nan 0.000 0.218 228 P C 1.785 179.057 177.300 -0.046 0.000 1.148 228 P CA 1.416 64.486 63.100 -0.050 0.000 0.822 228 P CB 0.119 31.795 31.700 -0.040 0.000 0.784 229 E N 0.017 120.191 120.200 -0.043 0.000 2.265 229 E HA -0.186 4.164 4.350 0.001 0.000 0.196 229 E C 1.838 178.418 176.600 -0.033 0.000 0.996 229 E CA 1.011 57.387 56.400 -0.041 0.000 0.832 229 E CB -1.240 28.440 29.700 -0.034 0.000 0.756 229 E HN 0.227 nan 8.360 nan 0.000 0.491 230 L N 1.404 122.614 121.223 -0.020 0.000 2.056 230 L HA 0.047 4.388 4.340 0.001 0.000 0.207 230 L C 2.502 179.372 176.870 -0.001 0.000 1.078 230 L CA 2.049 56.898 54.840 0.015 0.000 0.749 230 L CB -0.792 41.271 42.059 0.005 0.000 0.901 230 L HN 0.137 nan 8.230 nan 0.000 0.433 231 A N -0.522 122.280 122.820 -0.029 0.000 1.933 231 A HA -0.192 4.129 4.320 0.001 0.000 0.218 231 A C 2.350 179.890 177.584 -0.073 0.000 1.175 231 A CA 1.917 53.926 52.037 -0.045 0.000 0.628 231 A CB -0.953 18.026 19.000 -0.035 0.000 0.814 231 A HN 0.545 nan 8.150 nan 0.000 0.444 232 L N -0.656 120.524 121.223 -0.073 0.000 2.017 232 L HA -0.182 4.158 4.340 0.001 0.000 0.208 232 L C 2.525 179.311 176.870 -0.139 0.000 1.073 232 L CA 2.278 57.061 54.840 -0.094 0.000 0.745 232 L CB -0.317 41.693 42.059 -0.083 0.000 0.894 232 L HN 0.596 nan 8.230 nan 0.000 0.432 233 E N -0.462 119.646 120.200 -0.153 0.000 2.110 233 E HA -0.279 4.072 4.350 0.001 0.000 0.193 233 E C 2.177 178.550 176.600 -0.379 0.000 0.988 233 E CA 1.258 57.477 56.400 -0.302 0.000 0.804 233 E CB -0.077 29.444 29.700 -0.299 0.000 0.745 233 E HN 0.424 nan 8.360 nan 0.000 0.458 234 L N 1.378 122.507 121.223 -0.157 0.000 2.046 234 L HA -0.171 4.170 4.340 0.001 0.000 0.208 234 L C 2.166 178.883 176.870 -0.255 0.000 1.077 234 L CA 1.973 56.734 54.840 -0.132 0.000 0.747 234 L CB -0.427 41.527 42.059 -0.176 0.000 0.896 234 L HN 0.081 nan 8.230 nan 0.000 0.432 235 E N -0.447 119.632 120.200 -0.202 0.000 2.106 235 E HA -0.114 4.237 4.350 0.001 0.000 0.192 235 E C 2.081 178.604 176.600 -0.128 0.000 0.984 235 E CA 1.337 57.652 56.400 -0.141 0.000 0.806 235 E CB -0.231 29.420 29.700 -0.081 0.000 0.750 235 E HN 0.535 nan 8.360 nan 0.000 0.458 236 A N 0.352 123.066 122.820 -0.177 0.000 1.897 236 A HA -0.089 4.232 4.320 0.001 0.000 0.215 236 A C 1.968 179.430 177.584 -0.204 0.000 1.181 236 A CA 1.548 53.478 52.037 -0.179 0.000 0.620 236 A CB -0.166 18.706 19.000 -0.213 0.000 0.821 236 A HN 0.154 nan 8.150 nan 0.000 0.443 237 K N -1.788 118.427 120.400 -0.309 0.000 2.334 237 K HA 0.361 4.682 4.320 0.001 0.000 0.195 237 K C 0.670 177.231 176.600 -0.066 0.000 1.045 237 K CA 0.475 56.585 56.287 -0.294 0.000 1.004 237 K CB 0.297 32.342 32.500 -0.758 0.000 0.837 237 K HN 0.657 nan 8.250 nan 0.000 0.510 238 G N 0.209 108.976 108.800 -0.056 0.000 2.662 238 G HA2 -0.257 3.703 3.960 0.001 0.000 0.686 238 G HA3 -0.257 3.703 3.960 0.001 0.000 0.686 238 G C -0.143 174.805 174.900 0.079 0.000 1.271 238 G CA -0.646 44.460 45.100 0.009 0.000 0.816 238 G HN 0.117 nan 8.290 nan 0.000 0.608 239 Y N 0.431 120.802 120.300 0.118 0.000 2.293 239 Y HA 0.104 4.654 4.550 0.001 0.000 0.291 239 Y C 3.246 179.194 175.900 0.081 0.000 1.137 239 Y CA 3.088 61.242 58.100 0.090 0.000 1.202 239 Y CB -0.289 38.188 38.460 0.028 0.000 0.990 239 Y HN 0.931 nan 8.280 nan 0.000 0.537 240 E N 0.258 120.599 120.200 0.235 0.000 2.118 240 E HA -0.290 4.061 4.350 0.001 0.000 0.195 240 E C 1.656 178.331 176.600 0.125 0.000 0.992 240 E CA 1.561 58.050 56.400 0.147 0.000 0.804 240 E CB -1.619 28.160 29.700 0.131 0.000 0.741 240 E HN 0.737 nan 8.360 nan 0.000 0.458 241 W N 0.660 121.969 121.300 0.016 0.000 2.332 241 W HA -0.150 4.511 4.660 0.001 0.000 0.321 241 W C 2.019 178.536 176.519 -0.004 0.000 1.219 241 W CA 2.139 59.481 57.345 -0.005 0.000 1.277 241 W CB -0.746 28.695 29.460 -0.032 0.000 1.161 241 W HN 0.300 nan 8.180 nan 0.000 0.476 242 L N 2.113 122.989 121.223 -0.578 0.000 2.042 242 L HA -0.196 4.145 4.340 0.001 0.000 0.210 242 L C 2.668 179.250 176.870 -0.479 0.000 1.076 242 L CA 2.789 57.076 54.840 -0.923 0.000 0.749 242 L CB -1.360 40.446 42.059 -0.422 0.000 0.893 242 L HN 0.195 nan 8.230 nan 0.000 0.432 243 K N -0.624 119.648 120.400 -0.213 0.000 2.059 243 K HA -0.275 4.046 4.320 0.001 0.000 0.212 243 K C 2.052 178.557 176.600 -0.159 0.000 1.050 243 K CA 2.370 58.582 56.287 -0.124 0.000 0.927 243 K CB -0.195 32.282 32.500 -0.038 0.000 0.714 243 K HN 0.578 nan 8.250 nan 0.000 0.447 244 E N 0.325 120.415 120.200 -0.183 0.000 2.072 244 E HA -0.136 4.215 4.350 0.001 0.000 0.190 244 E C 2.041 178.516 176.600 -0.209 0.000 0.982 244 E CA 1.767 58.076 56.400 -0.151 0.000 0.803 244 E CB -0.970 28.673 29.700 -0.096 0.000 0.755 244 E HN 0.586 nan 8.360 nan 0.000 0.453 245 K N 0.796 120.967 120.400 -0.382 0.000 2.152 245 K HA 0.014 4.335 4.320 0.001 0.000 0.206 245 K C 2.591 179.044 176.600 -0.246 0.000 1.048 245 K CA 1.788 57.857 56.287 -0.364 0.000 0.933 245 K CB -1.452 30.644 32.500 -0.673 0.000 0.721 245 K HN 0.934 nan 8.250 nan 0.000 0.447 246 V N -0.950 118.819 119.914 -0.241 0.000 2.809 246 V HA 0.007 4.128 4.120 0.001 0.000 0.256 246 V C 1.188 177.221 176.094 -0.101 0.000 1.080 246 V CA 0.465 62.673 62.300 -0.154 0.000 1.102 246 V CB -0.789 30.952 31.823 -0.136 0.000 0.705 246 V HN 0.500 nan 8.190 nan 0.000 0.475 247 K N 0.000 120.341 120.400 -0.098 0.000 2.780 247 K HA 0.000 4.321 4.320 0.001 0.000 0.191 247 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 247 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 247 K HN 0.000 nan 8.250 nan 0.000 0.543