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 2wji_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKSYEIALIG NPNVGKSTIF NALTGENVXX XXXXXXXVEK KEGEFEYNGE DATA SEQUENCE KFKVVDLPGV YSLTANSIDE IIARDYIINE KPDLVVNIVD ATALERNLYL DATA SEQUENCE TLQLMEMGAN LLLALNKMDL AKSLGIEIDV DKLEKILGVK VVPLSAAKKM DATA SEQUENCE GIEELKKAIS IAVKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.216 176.300 -0.140 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 K N 2.683 122.981 120.400 -0.170 0.000 2.412 2 K HA 0.503 3.964 4.320 -1.431 0.000 0.281 2 K C -0.971 175.384 176.600 -0.408 0.000 1.027 2 K CA 0.413 56.526 56.287 -0.290 0.000 0.989 2 K CB 0.693 33.021 32.500 -0.286 0.000 0.935 2 K HN 0.624 nan 8.250 nan 0.000 0.475 3 S N 3.177 118.578 115.700 -0.499 0.000 2.566 3 S HA 0.612 4.224 4.470 -1.431 0.000 0.298 3 S C -1.120 173.067 174.600 -0.689 0.000 1.083 3 S CA -0.809 57.091 58.200 -0.500 0.000 0.978 3 S CB 0.660 63.693 63.200 -0.278 0.000 1.073 3 S HN 0.463 nan 8.310 nan 0.000 0.491 4 Y N -0.067 120.022 120.300 -0.351 0.000 2.562 4 Y HA 0.543 4.232 4.550 -1.435 0.000 0.343 4 Y C 0.213 176.069 175.900 -0.074 0.000 1.025 4 Y CA -0.993 56.992 58.100 -0.192 0.000 1.082 4 Y CB 1.507 39.858 38.460 -0.182 0.000 1.264 4 Y HN 0.594 nan 8.280 nan 0.000 0.478 5 E N 2.962 123.268 120.200 0.176 0.000 2.133 5 E HA 0.404 3.895 4.350 -1.431 0.000 0.274 5 E C -0.997 175.733 176.600 0.217 0.000 0.930 5 E CA -0.341 56.160 56.400 0.167 0.000 0.770 5 E CB 1.872 31.652 29.700 0.134 0.000 1.104 5 E HN 0.377 nan 8.360 nan 0.000 0.403 6 I N 1.398 122.106 120.570 0.230 0.000 2.509 6 I HA 0.518 3.830 4.170 -1.431 0.000 0.293 6 I C -0.086 176.162 176.117 0.218 0.000 1.020 6 I CA -0.955 60.482 61.300 0.227 0.000 1.088 6 I CB 1.538 39.686 38.000 0.246 0.000 1.267 6 I HN 0.393 nan 8.210 nan 0.000 0.430 7 A N 7.052 129.990 122.820 0.197 0.000 2.355 7 A HA 0.819 4.280 4.320 -1.431 0.000 0.317 7 A C -0.741 176.897 177.584 0.090 0.000 1.094 7 A CA -0.588 51.523 52.037 0.123 0.000 0.764 7 A CB 1.276 20.370 19.000 0.157 0.000 1.230 7 A HN 0.668 nan 8.150 nan 0.000 0.448 8 L N 2.784 124.043 121.223 0.060 0.000 2.312 8 L HA 0.654 4.135 4.340 -1.431 0.000 0.281 8 L C -0.239 176.632 176.870 0.003 0.000 1.070 8 L CA -0.299 54.570 54.840 0.048 0.000 0.805 8 L CB 1.146 43.252 42.059 0.077 0.000 1.174 8 L HN 0.699 nan 8.230 nan 0.000 0.434 9 I N 1.148 121.721 120.570 0.005 0.000 2.775 9 I HA 0.785 4.096 4.170 -1.431 0.000 0.295 9 I C -0.663 175.444 176.117 -0.017 0.000 1.287 9 I CA -0.101 61.192 61.300 -0.013 0.000 1.029 9 I CB 2.401 40.404 38.000 0.006 0.000 1.282 9 I HN 0.723 nan 8.210 nan 0.000 0.426 10 G N 4.435 113.210 108.800 -0.042 0.000 2.356 10 G HA2 0.174 3.275 3.960 -1.431 0.000 0.294 10 G HA3 0.174 3.275 3.960 -1.431 0.000 0.294 10 G C -1.774 173.056 174.900 -0.115 0.000 1.423 10 G CA -0.856 44.212 45.100 -0.053 0.000 0.806 10 G HN 0.532 nan 8.290 nan 0.000 0.527 11 N N 0.678 119.291 118.700 -0.144 0.000 2.307 11 N HA 0.303 4.184 4.740 -1.431 0.000 0.230 11 N C -2.391 172.940 175.510 -0.297 0.000 1.297 11 N CA -0.625 52.230 53.050 -0.325 0.000 0.884 11 N CB 0.106 38.453 38.487 -0.233 0.000 1.115 11 N HN 0.188 nan 8.380 nan 0.000 0.436 12 P HA 0.080 nan 4.420 nan 0.000 0.268 12 P C 0.242 177.476 177.300 -0.110 0.000 1.205 12 P CA 0.410 63.378 63.100 -0.221 0.000 0.771 12 P CB 0.277 31.859 31.700 -0.197 0.000 0.858 13 N N 0.926 119.586 118.700 -0.066 0.000 2.925 13 N HA -0.157 3.724 4.740 -1.431 0.000 0.244 13 N C 0.443 175.938 175.510 -0.024 0.000 1.000 13 N CA 1.114 54.146 53.050 -0.030 0.000 0.895 13 N CB -1.658 36.826 38.487 -0.005 0.000 1.119 13 N HN 0.168 nan 8.380 nan 0.000 0.569 14 V N -3.357 116.535 119.914 -0.037 0.000 3.306 14 V HA 0.536 3.797 4.120 -1.431 0.000 0.264 14 V C 1.616 177.699 176.094 -0.017 0.000 1.149 14 V CA 1.329 63.615 62.300 -0.024 0.000 1.143 14 V CB -0.046 31.760 31.823 -0.029 0.000 0.767 14 V HN 0.853 nan 8.190 nan 0.000 0.476 15 G N 0.312 109.101 108.800 -0.017 0.000 2.151 15 G HA2 -0.195 2.907 3.960 -1.431 0.000 0.156 15 G HA3 -0.195 2.907 3.960 -1.431 0.000 0.156 15 G C 0.503 175.403 174.900 -0.001 0.000 1.017 15 G CA 0.267 45.362 45.100 -0.009 0.000 0.686 15 G HN 0.460 nan 8.290 nan 0.000 0.503 16 K N 0.352 120.747 120.400 -0.008 0.000 2.026 16 K HA -0.048 3.413 4.320 -1.431 0.000 0.208 16 K C 2.600 179.226 176.600 0.045 0.000 1.048 16 K CA 1.742 58.033 56.287 0.007 0.000 0.929 16 K CB -0.226 32.258 32.500 -0.026 0.000 0.713 16 K HN 0.309 nan 8.250 nan 0.000 0.439 17 S N 0.473 116.184 115.700 0.019 0.000 2.383 17 S HA -0.104 3.507 4.470 -1.431 0.000 0.227 17 S C 2.016 176.675 174.600 0.100 0.000 1.026 17 S CA 1.578 59.809 58.200 0.051 0.000 0.981 17 S CB -0.305 62.895 63.200 -0.000 0.000 0.818 17 S HN 0.344 nan 8.310 nan 0.000 0.472 18 T N 2.552 117.136 114.554 0.050 0.000 2.720 18 T HA -0.001 3.490 4.350 -1.431 0.000 0.268 18 T C 1.717 176.437 174.700 0.034 0.000 1.037 18 T CA 1.120 63.241 62.100 0.035 0.000 1.144 18 T CB -0.361 68.513 68.868 0.010 0.000 0.864 18 T HN 0.317 nan 8.240 nan 0.000 0.444 19 I N -0.006 120.586 120.570 0.037 0.000 2.286 19 I HA -0.059 3.252 4.170 -1.431 0.000 0.245 19 I C 2.095 178.230 176.117 0.029 0.000 1.104 19 I CA 1.000 62.304 61.300 0.008 0.000 1.397 19 I CB -0.343 37.656 38.000 -0.003 0.000 1.072 19 I HN 0.139 nan 8.210 nan 0.000 0.417 20 F N 2.311 122.240 119.950 -0.035 0.000 2.065 20 F HA -0.315 3.399 4.527 -1.354 0.000 0.298 20 F C 2.187 177.980 175.800 -0.011 0.000 1.112 20 F CA 2.271 60.263 58.000 -0.014 0.000 1.212 20 F CB -0.600 38.396 39.000 -0.006 0.000 0.975 20 F HN 0.095 nan 8.300 nan 0.000 0.476 21 N N 0.048 118.852 118.700 0.173 0.000 2.104 21 N HA -0.191 3.690 4.740 -1.431 0.000 0.190 21 N C 1.932 177.405 175.510 -0.061 0.000 1.024 21 N CA 0.974 54.058 53.050 0.058 0.000 0.853 21 N CB -0.413 38.139 38.487 0.108 0.000 1.008 21 N HN 0.408 nan 8.380 nan 0.000 0.424 22 A N 1.008 123.790 122.820 -0.065 0.000 1.969 22 A HA -0.027 3.434 4.320 -1.431 0.000 0.218 22 A C 2.125 179.602 177.584 -0.179 0.000 1.169 22 A CA 0.878 52.855 52.037 -0.100 0.000 0.635 22 A CB -0.449 18.498 19.000 -0.087 0.000 0.810 22 A HN 0.162 nan 8.150 nan 0.000 0.445 23 L N -0.661 120.411 121.223 -0.252 0.000 2.095 23 L HA -0.082 3.399 4.340 -1.431 0.000 0.204 23 L C 2.733 179.434 176.870 -0.282 0.000 1.080 23 L CA 1.776 56.373 54.840 -0.405 0.000 0.759 23 L CB -0.332 41.451 42.059 -0.461 0.000 0.914 23 L HN 0.616 nan 8.230 nan 0.000 0.439 24 T N -4.926 109.464 114.554 -0.273 0.000 3.023 24 T HA 0.256 3.748 4.350 -1.431 0.000 0.253 24 T C 1.474 176.110 174.700 -0.108 0.000 1.038 24 T CA 0.466 62.452 62.100 -0.191 0.000 0.962 24 T CB 0.851 69.445 68.868 -0.456 0.000 1.018 24 T HN 0.410 nan 8.240 nan 0.000 0.521 25 G N 1.431 110.173 108.800 -0.098 0.000 2.189 25 G HA2 -0.260 2.842 3.960 -1.431 0.000 0.267 25 G HA3 -0.260 2.842 3.960 -1.431 0.000 0.267 25 G C 0.085 174.983 174.900 -0.004 0.000 0.975 25 G CA 0.360 45.439 45.100 -0.035 0.000 0.644 25 G HN 0.610 nan 8.290 nan 0.000 0.537 26 E N 0.739 120.936 120.200 -0.004 0.000 2.435 26 E HA 0.157 3.648 4.350 -1.431 0.000 0.256 26 E C 0.949 177.619 176.600 0.115 0.000 1.245 26 E CA 0.054 56.506 56.400 0.088 0.000 0.989 26 E CB 0.023 29.848 29.700 0.210 0.000 0.983 26 E HN 0.346 nan 8.360 nan 0.000 0.480 27 N N -0.250 118.523 118.700 0.122 0.000 2.696 27 N HA -0.185 3.697 4.740 -1.431 0.000 0.256 27 N C 0.041 175.587 175.510 0.061 0.000 1.031 27 N CA 0.622 53.728 53.050 0.093 0.000 0.730 27 N CB -1.669 36.887 38.487 0.115 0.000 0.894 27 N HN 0.337 nan 8.380 nan 0.000 0.544 39 E N 4.214 124.399 120.200 -0.024 0.000 2.324 39 E HA 0.258 3.750 4.350 -1.431 0.000 0.271 39 E C -0.517 176.047 176.600 -0.060 0.000 1.028 39 E CA -0.578 55.800 56.400 -0.037 0.000 0.890 39 E CB 0.715 30.378 29.700 -0.063 0.000 1.004 39 E HN 0.411 nan 8.360 nan 0.000 0.431 40 K N 3.928 124.308 120.400 -0.034 0.000 2.326 40 K HA 0.064 3.525 4.320 -1.431 0.000 0.275 40 K C 0.025 176.473 176.600 -0.253 0.000 1.018 40 K CA -0.105 56.158 56.287 -0.040 0.000 0.962 40 K CB 0.904 33.466 32.500 0.103 0.000 0.953 40 K HN 0.362 nan 8.250 nan 0.000 0.475 41 K N 0.978 121.218 120.400 -0.266 0.000 2.402 41 K HA 0.147 3.608 4.320 -1.431 0.000 0.204 41 K C -0.434 175.991 176.600 -0.292 0.000 1.056 41 K CA 0.234 56.220 56.287 -0.502 0.000 1.069 41 K CB 0.751 33.065 32.500 -0.309 0.000 0.888 41 K HN 0.507 nan 8.250 nan 0.000 0.546 42 E N -0.673 119.562 120.200 0.058 0.000 2.272 42 E HA 0.641 4.132 4.350 -1.431 0.000 0.269 42 E C -0.463 176.410 176.600 0.455 0.000 0.877 42 E CA -0.884 55.685 56.400 0.280 0.000 0.755 42 E CB 2.075 31.854 29.700 0.132 0.000 1.192 42 E HN 0.200 nan 8.360 nan 0.000 0.422 43 G N 1.791 110.825 108.800 0.389 0.000 2.634 43 G HA2 0.555 3.656 3.960 -1.431 0.000 0.309 43 G HA3 0.555 3.656 3.960 -1.431 0.000 0.309 43 G C -1.562 173.384 174.900 0.076 0.000 1.299 43 G CA -0.715 44.480 45.100 0.159 0.000 0.798 43 G HN 0.542 nan 8.290 nan 0.000 0.490 44 E N -1.637 118.584 120.200 0.036 0.000 2.407 44 E HA 0.694 4.185 4.350 -1.431 0.000 0.279 44 E C -1.510 175.178 176.600 0.147 0.000 1.012 44 E CA -1.099 55.334 56.400 0.056 0.000 0.800 44 E CB 2.315 32.026 29.700 0.020 0.000 1.276 44 E HN 0.951 nan 8.360 nan 0.000 0.452 45 F N -1.115 118.883 119.950 0.080 0.000 2.650 45 F HA 0.739 5.172 4.527 -0.156 0.000 0.320 45 F C -0.894 175.042 175.800 0.228 0.000 1.091 45 F CA -1.125 56.932 58.000 0.095 0.000 0.962 45 F CB 1.844 40.863 39.000 0.032 0.000 1.363 45 F HN 0.500 nan 8.300 nan 0.000 0.482 46 E N 0.604 121.023 120.200 0.364 0.000 2.212 46 E HA 0.481 3.972 4.350 -1.431 0.000 0.268 46 E C -2.252 174.659 176.600 0.517 0.000 0.902 46 E CA -0.999 55.591 56.400 0.317 0.000 0.779 46 E CB 2.361 32.169 29.700 0.181 0.000 1.172 46 E HN 0.692 nan 8.360 nan 0.000 0.409 47 Y N 3.741 124.276 120.300 0.392 0.000 2.399 47 Y HA 0.197 3.902 4.550 -1.408 0.000 0.327 47 Y C -0.410 175.655 175.900 0.274 0.000 1.111 47 Y CA -0.865 57.420 58.100 0.309 0.000 1.047 47 Y CB 1.176 39.793 38.460 0.262 0.000 1.259 47 Y HN 0.668 nan 8.280 nan 0.000 0.434 48 N N 3.991 122.432 118.700 -0.431 0.000 2.716 48 N HA -0.196 3.685 4.740 -1.431 0.000 0.250 48 N C 0.683 176.185 175.510 -0.013 0.000 1.033 48 N CA 2.206 55.095 53.050 -0.269 0.000 0.727 48 N CB -1.154 37.176 38.487 -0.261 0.000 0.950 48 N HN 1.743 nan 8.380 nan 0.000 0.541 49 G N -1.420 107.390 108.800 0.017 0.000 2.159 49 G HA2 -0.294 2.807 3.960 -1.431 0.000 0.256 49 G HA3 -0.294 2.807 3.960 -1.431 0.000 0.256 49 G C -0.216 174.710 174.900 0.044 0.000 0.977 49 G CA 0.665 45.783 45.100 0.029 0.000 0.652 49 G HN 0.652 nan 8.290 nan 0.000 0.531 50 E N -0.505 119.759 120.200 0.108 0.000 2.277 50 E HA 0.573 4.064 4.350 -1.431 0.000 0.266 50 E C -0.300 176.225 176.600 -0.126 0.000 0.901 50 E CA -0.950 55.438 56.400 -0.020 0.000 0.782 50 E CB 1.870 31.576 29.700 0.010 0.000 1.228 50 E HN 0.173 nan 8.360 nan 0.000 0.424 51 K N 2.057 122.257 120.400 -0.334 0.000 2.159 51 K HA 0.395 3.857 4.320 -1.431 0.000 0.266 51 K C -1.489 174.746 176.600 -0.609 0.000 0.975 51 K CA -0.438 55.663 56.287 -0.309 0.000 0.865 51 K CB 0.593 32.980 32.500 -0.188 0.000 1.087 51 K HN 0.329 nan 8.250 nan 0.000 0.446 52 F N 3.956 123.691 119.950 -0.359 0.000 2.445 52 F HA 0.339 4.041 4.527 -1.375 0.000 0.348 52 F C -0.029 175.581 175.800 -0.317 0.000 1.125 52 F CA -0.897 56.849 58.000 -0.423 0.000 0.983 52 F CB 1.519 39.905 39.000 -1.024 0.000 1.198 52 F HN 0.183 nan 8.300 nan 0.000 0.436 53 K N 3.604 124.005 120.400 0.002 0.000 2.258 53 K HA 0.574 4.035 4.320 -1.431 0.000 0.284 53 K C -0.711 175.974 176.600 0.141 0.000 1.051 53 K CA -0.566 55.756 56.287 0.058 0.000 0.923 53 K CB 2.124 34.657 32.500 0.054 0.000 1.046 53 K HN 0.309 nan 8.250 nan 0.000 0.474 54 V N 3.279 123.298 119.914 0.176 0.000 2.495 54 V HA 0.305 3.567 4.120 -1.431 0.000 0.298 54 V C -0.150 176.133 176.094 0.316 0.000 1.031 54 V CA -0.994 61.455 62.300 0.248 0.000 0.871 54 V CB 1.825 33.795 31.823 0.245 0.000 0.988 54 V HN 0.445 nan 8.190 nan 0.000 0.432 55 V N 2.705 122.742 119.914 0.205 0.000 2.555 55 V HA 0.452 3.713 4.120 -1.431 0.000 0.302 55 V C -0.572 175.522 176.094 -0.000 0.000 1.038 55 V CA -0.575 61.764 62.300 0.065 0.000 0.887 55 V CB 2.080 33.796 31.823 -0.179 0.000 0.991 55 V HN 0.881 nan 8.190 nan 0.000 0.434 56 D N 4.123 124.446 120.400 -0.130 0.000 2.428 56 D HA 0.395 4.176 4.640 -1.431 0.000 0.221 56 D C -0.217 175.957 176.300 -0.210 0.000 1.123 56 D CA -0.111 53.778 54.000 -0.185 0.000 0.869 56 D CB 0.636 41.177 40.800 -0.431 0.000 1.032 56 D HN 0.386 nan 8.370 nan 0.000 0.506 57 L N 4.109 125.228 121.223 -0.175 0.000 2.436 57 L HA 0.328 3.810 4.340 -1.431 0.000 0.265 57 L C -1.685 175.113 176.870 -0.120 0.000 1.168 57 L CA -1.779 52.961 54.840 -0.165 0.000 0.815 57 L CB 0.259 42.233 42.059 -0.143 0.000 1.109 57 L HN 0.235 nan 8.230 nan 0.000 0.462 58 P HA -0.034 nan 4.420 nan 0.000 0.264 58 P C -0.038 177.212 177.300 -0.084 0.000 1.183 58 P CA -0.028 63.022 63.100 -0.083 0.000 0.763 58 P CB 0.352 32.017 31.700 -0.058 0.000 0.807 59 G N 2.041 110.782 108.800 -0.098 0.000 2.340 59 G HA2 0.437 3.538 3.960 -1.431 0.000 0.245 59 G HA3 0.437 3.538 3.960 -1.431 0.000 0.245 59 G C -0.345 174.462 174.900 -0.154 0.000 1.294 59 G CA -0.141 44.877 45.100 -0.137 0.000 0.896 59 G HN 0.487 nan 8.290 nan 0.000 0.522 60 V N 0.313 120.113 119.914 -0.190 0.000 3.049 60 V HA 0.528 3.789 4.120 -1.431 0.000 0.309 60 V C -0.193 175.772 176.094 -0.216 0.000 1.148 60 V CA -1.164 61.052 62.300 -0.140 0.000 0.990 60 V CB 1.433 33.242 31.823 -0.023 0.000 1.039 60 V HN 0.625 nan 8.190 nan 0.000 0.430 61 Y N 1.730 122.055 120.300 0.042 0.000 2.509 61 Y HA 0.490 4.184 4.550 -1.427 0.000 0.270 61 Y C 1.363 177.347 175.900 0.139 0.000 1.103 61 Y CA 0.781 58.916 58.100 0.058 0.000 1.278 61 Y CB 0.634 39.099 38.460 0.009 0.000 1.087 61 Y HN 1.009 nan 8.280 nan 0.000 0.542 62 S N -1.525 114.333 115.700 0.264 0.000 2.636 62 S HA 0.461 4.072 4.470 -1.431 0.000 0.268 62 S C -1.135 173.557 174.600 0.153 0.000 1.159 62 S CA -0.967 57.394 58.200 0.269 0.000 0.815 62 S CB 0.924 64.380 63.200 0.427 0.000 1.130 62 S HN 0.003 nan 8.310 nan 0.000 0.471 63 L N 1.236 122.529 121.223 0.116 0.000 2.935 63 L HA 0.447 3.928 4.340 -1.431 0.000 0.243 63 L C 0.669 177.581 176.870 0.069 0.000 1.313 63 L CA -0.144 54.741 54.840 0.075 0.000 0.969 63 L CB 0.781 42.870 42.059 0.049 0.000 1.320 63 L HN 0.947 nan 8.230 nan 0.000 0.511 64 T N 0.083 114.689 114.554 0.087 0.000 3.248 64 T HA 0.331 3.822 4.350 -1.431 0.000 0.271 64 T C 1.043 175.778 174.700 0.059 0.000 1.005 64 T CA 0.536 62.681 62.100 0.076 0.000 0.902 64 T CB -0.052 68.878 68.868 0.103 0.000 1.102 64 T HN 0.498 nan 8.240 nan 0.000 0.548 65 A N 1.181 124.032 122.820 0.053 0.000 2.687 65 A HA -0.198 3.263 4.320 -1.431 0.000 0.299 65 A C 0.828 178.436 177.584 0.040 0.000 1.497 65 A CA 1.321 53.383 52.037 0.042 0.000 0.751 65 A CB -2.548 16.472 19.000 0.034 0.000 1.048 65 A HN 0.793 nan 8.150 nan 0.000 0.464 66 N N -0.483 118.244 118.700 0.046 0.000 2.214 66 N HA 0.298 4.179 4.740 -1.431 0.000 0.214 66 N C -0.013 175.520 175.510 0.037 0.000 1.132 66 N CA 0.487 53.560 53.050 0.040 0.000 0.856 66 N CB 0.392 38.905 38.487 0.043 0.000 1.020 66 N HN 1.084 nan 8.380 nan 0.000 0.509 67 S N -1.420 114.302 115.700 0.036 0.000 2.627 67 S HA 0.239 3.850 4.470 -1.431 0.000 0.268 67 S C 0.087 174.703 174.600 0.027 0.000 1.130 67 S CA -0.771 57.448 58.200 0.031 0.000 0.819 67 S CB 0.477 63.700 63.200 0.037 0.000 1.100 67 S HN -0.195 nan 8.310 nan 0.000 0.465 68 I N 1.425 122.008 120.570 0.021 0.000 2.676 68 I HA -0.029 3.282 4.170 -1.431 0.000 0.259 68 I C 1.500 177.627 176.117 0.016 0.000 1.194 68 I CA 1.135 62.446 61.300 0.018 0.000 1.473 68 I CB -1.336 36.672 38.000 0.013 0.000 1.096 68 I HN 0.692 nan 8.210 nan 0.000 0.443 69 D N 0.829 121.237 120.400 0.014 0.000 2.097 69 D HA -0.146 3.635 4.640 -1.431 0.000 0.197 69 D C 2.075 178.385 176.300 0.016 0.000 0.984 69 D CA 1.082 55.086 54.000 0.007 0.000 0.826 69 D CB 0.014 40.814 40.800 -0.001 0.000 0.973 69 D HN 0.405 nan 8.370 nan 0.000 0.460 70 E N 0.214 120.432 120.200 0.029 0.000 2.106 70 E HA -0.115 3.376 4.350 -1.431 0.000 0.192 70 E C 2.128 178.752 176.600 0.040 0.000 0.984 70 E CA 0.358 56.782 56.400 0.040 0.000 0.806 70 E CB 0.137 29.870 29.700 0.054 0.000 0.750 70 E HN 0.222 nan 8.360 nan 0.000 0.458 71 I N 1.294 121.885 120.570 0.035 0.000 2.179 71 I HA -0.260 3.052 4.170 -1.431 0.000 0.242 71 I C 2.432 178.574 176.117 0.042 0.000 1.088 71 I CA 1.365 62.686 61.300 0.036 0.000 1.357 71 I CB -0.918 37.099 38.000 0.029 0.000 1.051 71 I HN 0.156 nan 8.210 nan 0.000 0.409 72 I N 0.803 121.395 120.570 0.037 0.000 2.226 72 I HA -0.268 3.043 4.170 -1.431 0.000 0.245 72 I C 2.721 178.879 176.117 0.069 0.000 1.100 72 I CA 1.329 62.657 61.300 0.047 0.000 1.374 72 I CB -0.403 37.611 38.000 0.023 0.000 1.057 72 I HN 0.135 nan 8.210 nan 0.000 0.413 73 A N 0.760 123.610 122.820 0.050 0.000 1.873 73 A HA -0.228 3.234 4.320 -1.431 0.000 0.215 73 A C 2.453 180.099 177.584 0.103 0.000 1.186 73 A CA 1.606 53.679 52.037 0.061 0.000 0.616 73 A CB -0.617 18.400 19.000 0.029 0.000 0.823 73 A HN 0.336 nan 8.150 nan 0.000 0.442 74 R N -0.118 120.427 120.500 0.075 0.000 2.081 74 R HA -0.214 3.267 4.340 -1.431 0.000 0.235 74 R C 1.920 178.263 176.300 0.072 0.000 1.131 74 R CA 2.115 58.256 56.100 0.068 0.000 0.960 74 R CB -0.466 29.863 30.300 0.049 0.000 0.856 74 R HN 0.597 nan 8.270 nan 0.000 0.436 75 D N -0.703 119.742 120.400 0.075 0.000 2.104 75 D HA -0.257 3.524 4.640 -1.431 0.000 0.194 75 D C 1.855 178.197 176.300 0.071 0.000 0.994 75 D CA 1.347 55.383 54.000 0.061 0.000 0.830 75 D CB -0.270 40.567 40.800 0.061 0.000 0.959 75 D HN 0.375 nan 8.370 nan 0.000 0.452 76 Y N 0.510 120.817 120.300 0.012 0.000 2.165 76 Y HA -0.120 3.571 4.550 -1.431 0.000 0.286 76 Y C 2.037 177.948 175.900 0.018 0.000 1.155 76 Y CA 1.631 59.740 58.100 0.015 0.000 1.164 76 Y CB -0.132 38.338 38.460 0.016 0.000 0.978 76 Y HN 0.087 nan 8.280 nan 0.000 0.513 77 I N -0.642 120.011 120.570 0.138 0.000 2.286 77 I HA -0.273 3.038 4.170 -1.431 0.000 0.245 77 I C 2.084 178.192 176.117 -0.016 0.000 1.104 77 I CA 1.253 62.598 61.300 0.074 0.000 1.397 77 I CB -0.242 37.822 38.000 0.106 0.000 1.072 77 I HN 0.216 nan 8.210 nan 0.000 0.417 78 I N 0.602 121.166 120.570 -0.009 0.000 2.406 78 I HA -0.200 3.111 4.170 -1.431 0.000 0.249 78 I C 1.961 178.048 176.117 -0.051 0.000 1.122 78 I CA 1.103 62.390 61.300 -0.021 0.000 1.431 78 I CB -0.285 37.712 38.000 -0.004 0.000 1.087 78 I HN 0.290 nan 8.210 nan 0.000 0.424 79 N N -0.020 118.635 118.700 -0.075 0.000 2.439 79 N HA -0.033 3.848 4.740 -1.431 0.000 0.176 79 N C 1.561 176.980 175.510 -0.152 0.000 1.029 79 N CA 0.682 53.680 53.050 -0.087 0.000 0.886 79 N CB 0.093 38.546 38.487 -0.056 0.000 1.057 79 N HN 0.217 nan 8.380 nan 0.000 0.437 80 E N 1.329 121.355 120.200 -0.290 0.000 2.371 80 E HA 0.046 3.537 4.350 -1.431 0.000 0.194 80 E C -0.190 176.212 176.600 -0.331 0.000 1.012 80 E CA 0.125 56.275 56.400 -0.417 0.000 0.860 80 E CB 0.074 29.226 29.700 -0.914 0.000 0.811 80 E HN 0.284 nan 8.360 nan 0.000 0.502 81 K N 1.157 121.409 120.400 -0.246 0.000 3.689 81 K HA -0.144 3.317 4.320 -1.431 0.000 0.276 81 K C -2.402 174.151 176.600 -0.078 0.000 0.932 81 K CA 0.111 56.328 56.287 -0.117 0.000 0.758 81 K CB -1.434 31.022 32.500 -0.073 0.000 1.500 81 K HN 0.179 nan 8.250 nan 0.000 0.448 82 P HA -0.021 nan 4.420 nan 0.000 0.269 82 P C 0.471 177.819 177.300 0.080 0.000 1.209 82 P CA -0.101 63.035 63.100 0.061 0.000 0.776 82 P CB 0.567 32.386 31.700 0.199 0.000 0.876 83 D N 0.323 120.791 120.400 0.114 0.000 2.144 83 D HA -0.089 3.693 4.640 -1.431 0.000 0.199 83 D C 0.570 176.930 176.300 0.100 0.000 0.984 83 D CA 1.603 55.677 54.000 0.124 0.000 0.834 83 D CB 0.141 41.068 40.800 0.211 0.000 0.955 83 D HN 0.163 nan 8.370 nan 0.000 0.465 84 L N 0.091 121.384 121.223 0.116 0.000 2.455 84 L HA 0.299 3.780 4.340 -1.431 0.000 0.264 84 L C -1.390 175.545 176.870 0.108 0.000 0.968 84 L CA -0.746 54.149 54.840 0.091 0.000 0.827 84 L CB 2.571 44.677 42.059 0.079 0.000 1.317 84 L HN -0.365 nan 8.230 nan 0.000 0.407 85 V N 5.328 125.292 119.914 0.083 0.000 2.328 85 V HA 0.397 3.658 4.120 -1.431 0.000 0.278 85 V C -0.345 175.783 176.094 0.058 0.000 1.021 85 V CA -0.658 61.693 62.300 0.085 0.000 0.838 85 V CB 1.544 33.413 31.823 0.077 0.000 0.999 85 V HN 0.501 nan 8.190 nan 0.000 0.447 86 V N 4.892 124.841 119.914 0.059 0.000 2.339 86 V HA 0.239 3.500 4.120 -1.431 0.000 0.261 86 V C 0.424 176.533 176.094 0.026 0.000 1.058 86 V CA -0.495 61.825 62.300 0.035 0.000 0.897 86 V CB 0.880 32.724 31.823 0.035 0.000 1.052 86 V HN 0.868 nan 8.190 nan 0.000 0.480 87 N N 5.686 124.396 118.700 0.017 0.000 2.415 87 N HA 0.287 4.169 4.740 -1.431 0.000 0.246 87 N C -0.504 175.008 175.510 0.003 0.000 1.078 87 N CA -0.177 52.880 53.050 0.011 0.000 0.942 87 N CB 0.429 38.924 38.487 0.013 0.000 1.140 87 N HN 0.614 nan 8.380 nan 0.000 0.501 88 I N 3.218 123.788 120.570 -0.001 0.000 2.352 88 I HA 0.209 3.520 4.170 -1.431 0.000 0.290 88 I C -0.176 175.937 176.117 -0.007 0.000 1.036 88 I CA -0.656 60.639 61.300 -0.007 0.000 1.336 88 I CB 0.960 38.955 38.000 -0.008 0.000 1.407 88 I HN 0.115 nan 8.210 nan 0.000 0.497 89 V N 5.001 124.912 119.914 -0.004 0.000 2.823 89 V HA 0.264 3.526 4.120 -1.431 0.000 0.312 89 V C -0.408 175.687 176.094 0.002 0.000 1.072 89 V CA -0.725 61.577 62.300 0.003 0.000 0.937 89 V CB 2.338 34.167 31.823 0.010 0.000 1.013 89 V HN 0.617 nan 8.190 nan 0.000 0.430 90 D N 2.609 123.014 120.400 0.008 0.000 2.316 90 D HA 0.403 4.185 4.640 -1.431 0.000 0.245 90 D C 0.927 177.233 176.300 0.011 0.000 1.171 90 D CA 0.176 54.180 54.000 0.008 0.000 0.856 90 D CB 1.969 42.777 40.800 0.014 0.000 1.090 90 D HN 0.621 nan 8.370 nan 0.000 0.476 91 A N 3.014 125.837 122.820 0.005 0.000 2.024 91 A HA -0.164 3.297 4.320 -1.431 0.000 0.220 91 A C 1.862 179.451 177.584 0.008 0.000 1.164 91 A CA 2.047 54.087 52.037 0.005 0.000 0.643 91 A CB -0.607 18.392 19.000 -0.000 0.000 0.806 91 A HN 0.661 nan 8.150 nan 0.000 0.451 92 T N -4.607 109.952 114.554 0.009 0.000 3.129 92 T HA 0.525 4.016 4.350 -1.431 0.000 0.251 92 T C 0.528 175.237 174.700 0.015 0.000 1.117 92 T CA 0.762 62.869 62.100 0.010 0.000 1.034 92 T CB 0.125 68.998 68.868 0.008 0.000 0.968 92 T HN 0.947 nan 8.240 nan 0.000 0.526 93 A N 0.538 123.371 122.820 0.021 0.000 3.292 93 A HA 0.616 4.077 4.320 -1.431 0.000 0.231 93 A C 0.883 178.488 177.584 0.036 0.000 0.952 93 A CA -0.514 51.540 52.037 0.029 0.000 1.044 93 A CB -0.273 18.750 19.000 0.038 0.000 1.236 93 A HN 0.269 nan 8.150 nan 0.000 0.525 94 L N 0.470 121.711 121.223 0.029 0.000 1.989 94 L HA -0.131 3.350 4.340 -1.431 0.000 0.211 94 L C 2.227 179.125 176.870 0.046 0.000 1.071 94 L CA 2.825 57.684 54.840 0.033 0.000 0.749 94 L CB -0.356 41.717 42.059 0.024 0.000 0.890 94 L HN 0.750 nan 8.230 nan 0.000 0.431 95 E N -0.671 119.555 120.200 0.043 0.000 2.058 95 E HA -0.318 3.173 4.350 -1.431 0.000 0.194 95 E C 2.440 179.085 176.600 0.076 0.000 0.997 95 E CA 1.441 57.873 56.400 0.054 0.000 0.801 95 E CB -0.197 29.527 29.700 0.040 0.000 0.746 95 E HN 0.439 nan 8.360 nan 0.000 0.450 96 R N 0.437 120.976 120.500 0.066 0.000 2.083 96 R HA -0.160 3.321 4.340 -1.431 0.000 0.237 96 R C 2.027 178.410 176.300 0.138 0.000 1.137 96 R CA 1.937 58.086 56.100 0.081 0.000 0.951 96 R CB -0.282 30.061 30.300 0.073 0.000 0.851 96 R HN 0.267 nan 8.270 nan 0.000 0.434 97 N N 0.481 119.249 118.700 0.114 0.000 2.188 97 N HA -0.137 3.744 4.740 -1.431 0.000 0.184 97 N C 1.824 177.404 175.510 0.118 0.000 1.018 97 N CA 1.177 54.292 53.050 0.109 0.000 0.858 97 N CB -0.058 38.468 38.487 0.064 0.000 0.989 97 N HN 0.294 nan 8.380 nan 0.000 0.426 98 L N 0.225 121.512 121.223 0.107 0.000 2.456 98 L HA -0.151 3.330 4.340 -1.431 0.000 0.224 98 L C 2.180 179.115 176.870 0.108 0.000 1.148 98 L CA 0.506 55.398 54.840 0.086 0.000 0.825 98 L CB -0.408 41.689 42.059 0.063 0.000 0.937 98 L HN 0.208 nan 8.230 nan 0.000 0.450 99 Y N 0.628 120.951 120.300 0.039 0.000 2.145 99 Y HA -0.315 3.375 4.550 -1.433 0.000 0.286 99 Y C 2.359 178.284 175.900 0.042 0.000 1.145 99 Y CA 1.845 59.970 58.100 0.041 0.000 1.148 99 Y CB -0.031 38.460 38.460 0.052 0.000 0.981 99 Y HN 0.096 nan 8.280 nan 0.000 0.507 100 L N -0.339 121.000 121.223 0.194 0.000 2.056 100 L HA -0.158 3.323 4.340 -1.431 0.000 0.207 100 L C 2.184 179.061 176.870 0.013 0.000 1.078 100 L CA 2.523 57.419 54.840 0.093 0.000 0.749 100 L CB -1.181 40.947 42.059 0.114 0.000 0.901 100 L HN 0.259 nan 8.230 nan 0.000 0.433 101 T N 0.211 114.779 114.554 0.022 0.000 2.665 101 T HA -0.252 3.240 4.350 -1.431 0.000 0.268 101 T C 1.966 176.650 174.700 -0.027 0.000 1.035 101 T CA 2.146 64.248 62.100 0.003 0.000 1.151 101 T CB -0.517 68.359 68.868 0.013 0.000 0.862 101 T HN 0.334 nan 8.240 nan 0.000 0.438 102 L N 0.620 121.808 121.223 -0.058 0.000 2.083 102 L HA -0.159 3.323 4.340 -1.431 0.000 0.209 102 L C 2.955 179.763 176.870 -0.104 0.000 1.083 102 L CA 1.387 56.175 54.840 -0.086 0.000 0.752 102 L CB -0.587 41.399 42.059 -0.121 0.000 0.899 102 L HN 0.356 nan 8.230 nan 0.000 0.433 103 Q N -0.225 119.492 119.800 -0.139 0.000 2.119 103 Q HA -0.178 3.304 4.340 -1.431 0.000 0.201 103 Q C 2.373 178.344 176.000 -0.047 0.000 0.972 103 Q CA 1.212 56.950 55.803 -0.108 0.000 0.847 103 Q CB -0.111 28.556 28.738 -0.118 0.000 0.903 103 Q HN 0.519 nan 8.270 nan 0.000 0.433 104 L N -0.123 121.083 121.223 -0.027 0.000 2.046 104 L HA -0.201 3.280 4.340 -1.431 0.000 0.208 104 L C 2.446 179.312 176.870 -0.007 0.000 1.077 104 L CA 1.061 55.898 54.840 -0.005 0.000 0.747 104 L CB -0.352 41.712 42.059 0.008 0.000 0.896 104 L HN 0.313 nan 8.230 nan 0.000 0.432 105 M N -0.769 118.821 119.600 -0.016 0.000 2.117 105 M HA -0.240 3.381 4.480 -1.431 0.000 0.262 105 M C 2.275 178.565 176.300 -0.016 0.000 1.065 105 M CA 1.707 56.999 55.300 -0.014 0.000 1.114 105 M CB -0.416 32.173 32.600 -0.019 0.000 1.361 105 M HN 0.236 nan 8.290 nan 0.000 0.408 106 E N 0.597 120.781 120.200 -0.026 0.000 2.150 106 E HA -0.164 3.327 4.350 -1.431 0.000 0.193 106 E C 1.934 178.525 176.600 -0.015 0.000 0.985 106 E CA 0.946 57.332 56.400 -0.024 0.000 0.814 106 E CB 0.013 29.691 29.700 -0.037 0.000 0.752 106 E HN 0.504 nan 8.360 nan 0.000 0.466 107 M N -0.721 118.872 119.600 -0.012 0.000 2.446 107 M HA -0.061 3.560 4.480 -1.431 0.000 0.263 107 M C 1.316 177.615 176.300 -0.000 0.000 1.066 107 M CA 1.221 56.519 55.300 -0.003 0.000 1.087 107 M CB 0.128 32.730 32.600 0.004 0.000 1.406 107 M HN 0.381 nan 8.290 nan 0.000 0.459 108 G N 0.646 109.445 108.800 -0.001 0.000 2.136 108 G HA2 -0.206 2.895 3.960 -1.431 0.000 0.242 108 G HA3 -0.206 2.895 3.960 -1.431 0.000 0.242 108 G C 0.153 175.057 174.900 0.007 0.000 0.989 108 G CA 0.084 45.185 45.100 0.002 0.000 0.682 108 G HN 0.737 nan 8.290 nan 0.000 0.522 109 A N -0.332 122.494 122.820 0.011 0.000 2.445 109 A HA 0.548 4.009 4.320 -1.431 0.000 0.242 109 A C 0.605 178.201 177.584 0.020 0.000 1.075 109 A CA 0.470 52.519 52.037 0.020 0.000 0.777 109 A CB 0.273 19.291 19.000 0.029 0.000 1.013 109 A HN 0.829 nan 8.150 nan 0.000 0.493 110 N N 1.048 119.763 118.700 0.026 0.000 2.405 110 N HA 0.384 4.265 4.740 -1.431 0.000 0.260 110 N C -1.004 174.522 175.510 0.026 0.000 1.152 110 N CA 0.348 53.413 53.050 0.024 0.000 0.948 110 N CB -0.251 38.254 38.487 0.029 0.000 1.111 110 N HN 0.531 nan 8.380 nan 0.000 0.485 111 L N 2.671 123.904 121.223 0.017 0.000 2.342 111 L HA 0.625 4.106 4.340 -1.431 0.000 0.271 111 L C -0.949 175.925 176.870 0.007 0.000 1.008 111 L CA -1.171 53.678 54.840 0.015 0.000 0.818 111 L CB 1.756 43.821 42.059 0.011 0.000 1.296 111 L HN 0.407 nan 8.230 nan 0.000 0.427 112 L N 3.206 124.433 121.223 0.006 0.000 2.455 112 L HA 0.524 4.005 4.340 -1.431 0.000 0.264 112 L C -1.594 175.273 176.870 -0.006 0.000 0.968 112 L CA -0.182 54.654 54.840 -0.006 0.000 0.827 112 L CB 1.959 44.008 42.059 -0.016 0.000 1.317 112 L HN 0.410 nan 8.230 nan 0.000 0.407 113 L N 4.786 126.002 121.223 -0.011 0.000 2.257 113 L HA 0.669 4.150 4.340 -1.431 0.000 0.290 113 L C 0.046 176.904 176.870 -0.020 0.000 1.044 113 L CA -0.610 54.224 54.840 -0.010 0.000 0.810 113 L CB 1.594 43.649 42.059 -0.007 0.000 1.193 113 L HN 0.905 nan 8.230 nan 0.000 0.425 114 A N 5.304 128.112 122.820 -0.020 0.000 2.316 114 A HA 0.381 3.842 4.320 -1.431 0.000 0.311 114 A C -0.519 177.052 177.584 -0.021 0.000 1.339 114 A CA -0.454 51.565 52.037 -0.029 0.000 0.960 114 A CB 0.408 19.388 19.000 -0.032 0.000 1.152 114 A HN 0.579 nan 8.150 nan 0.000 0.547 115 L N 3.516 124.725 121.223 -0.023 0.000 2.352 115 L HA 0.351 3.832 4.340 -1.431 0.000 0.272 115 L C -0.029 176.831 176.870 -0.018 0.000 1.109 115 L CA -0.107 54.724 54.840 -0.015 0.000 0.952 115 L CB -0.309 41.742 42.059 -0.013 0.000 1.314 115 L HN 0.735 nan 8.230 nan 0.000 0.427 116 N N 2.745 121.436 118.700 -0.015 0.000 2.413 116 N HA 0.311 4.192 4.740 -1.431 0.000 0.266 116 N C -0.265 175.238 175.510 -0.012 0.000 1.238 116 N CA -0.150 52.890 53.050 -0.017 0.000 0.972 116 N CB 0.680 39.157 38.487 -0.017 0.000 1.210 116 N HN 0.421 nan 8.380 nan 0.000 0.547 117 K N 0.177 120.570 120.400 -0.013 0.000 3.117 117 K HA -0.172 3.289 4.320 -1.431 0.000 0.269 117 K C 0.523 177.118 176.600 -0.008 0.000 1.098 117 K CA 0.259 56.541 56.287 -0.009 0.000 0.785 117 K CB -1.124 31.373 32.500 -0.005 0.000 1.242 117 K HN 0.525 nan 8.250 nan 0.000 0.491 118 M N 0.564 120.158 119.600 -0.011 0.000 2.213 118 M HA -0.145 3.476 4.480 -1.431 0.000 0.263 118 M C 2.047 178.342 176.300 -0.009 0.000 1.062 118 M CA 2.028 57.322 55.300 -0.010 0.000 1.105 118 M CB -0.758 31.834 32.600 -0.014 0.000 1.385 118 M HN 0.382 nan 8.290 nan 0.000 0.417 119 D N 0.292 120.686 120.400 -0.010 0.000 2.117 119 D HA -0.197 3.584 4.640 -1.431 0.000 0.197 119 D C 2.036 178.333 176.300 -0.006 0.000 0.987 119 D CA 1.084 55.079 54.000 -0.008 0.000 0.829 119 D CB -0.860 39.934 40.800 -0.009 0.000 0.961 119 D HN 0.250 nan 8.370 nan 0.000 0.460 120 L N 1.268 122.488 121.223 -0.005 0.000 2.046 120 L HA 0.002 3.483 4.340 -1.431 0.000 0.208 120 L C 2.578 179.447 176.870 -0.002 0.000 1.077 120 L CA 1.978 56.817 54.840 -0.003 0.000 0.747 120 L CB -1.128 40.930 42.059 -0.002 0.000 0.896 120 L HN 0.145 nan 8.230 nan 0.000 0.432 121 A N -0.706 122.113 122.820 -0.002 0.000 1.902 121 A HA -0.282 3.180 4.320 -1.431 0.000 0.217 121 A C 2.466 180.049 177.584 -0.002 0.000 1.181 121 A CA 2.035 54.071 52.037 -0.001 0.000 0.623 121 A CB -0.626 18.373 19.000 -0.001 0.000 0.818 121 A HN 0.494 nan 8.150 nan 0.000 0.443 122 K N 0.287 120.685 120.400 -0.003 0.000 2.057 122 K HA -0.153 3.308 4.320 -1.431 0.000 0.207 122 K C 2.184 178.782 176.600 -0.003 0.000 1.049 122 K CA 1.812 58.097 56.287 -0.003 0.000 0.931 122 K CB -0.211 32.286 32.500 -0.005 0.000 0.714 122 K HN 0.593 nan 8.250 nan 0.000 0.440 123 S N 0.144 115.843 115.700 -0.003 0.000 2.515 123 S HA -0.025 3.586 4.470 -1.431 0.000 0.231 123 S C 1.489 176.089 174.600 -0.001 0.000 0.987 123 S CA 0.482 58.681 58.200 -0.002 0.000 0.936 123 S CB -0.116 63.082 63.200 -0.002 0.000 0.766 123 S HN 0.340 nan 8.310 nan 0.000 0.528 124 L N 0.786 122.009 121.223 -0.001 0.000 2.769 124 L HA 0.408 3.889 4.340 -1.431 0.000 0.240 124 L C 1.509 178.379 176.870 -0.000 0.000 1.163 124 L CA 0.116 54.956 54.840 -0.000 0.000 0.962 124 L CB -0.363 41.697 42.059 0.001 0.000 1.258 124 L HN 0.502 nan 8.230 nan 0.000 0.513 125 G N 1.526 110.326 108.800 -0.001 0.000 2.225 125 G HA2 -0.298 2.803 3.960 -1.431 0.000 0.267 125 G HA3 -0.298 2.803 3.960 -1.431 0.000 0.267 125 G C 0.144 175.044 174.900 0.000 0.000 1.024 125 G CA 0.027 45.126 45.100 -0.000 0.000 0.784 125 G HN 0.358 nan 8.290 nan 0.000 0.507 126 I N 0.451 121.021 120.570 0.000 0.000 2.312 126 I HA 0.323 3.634 4.170 -1.431 0.000 0.291 126 I C 0.406 176.523 176.117 0.001 0.000 1.031 126 I CA -0.505 60.796 61.300 0.001 0.000 1.293 126 I CB 1.217 39.219 38.000 0.002 0.000 1.403 126 I HN 0.089 nan 8.210 nan 0.000 0.484 127 E N 6.926 127.126 120.200 0.001 0.000 2.174 127 E HA 0.431 3.922 4.350 -1.431 0.000 0.282 127 E C -1.024 175.576 176.600 0.001 0.000 0.992 127 E CA -0.369 56.032 56.400 0.000 0.000 0.803 127 E CB 0.804 30.504 29.700 0.000 0.000 1.090 127 E HN 0.283 nan 8.360 nan 0.000 0.396 128 I N 3.707 124.277 120.570 -0.000 0.000 2.410 128 I HA 0.161 3.472 4.170 -1.431 0.000 0.286 128 I C -0.373 175.744 176.117 -0.001 0.000 1.009 128 I CA -0.905 60.395 61.300 0.000 0.000 1.111 128 I CB 1.334 39.334 38.000 -0.000 0.000 1.262 128 I HN 0.512 nan 8.210 nan 0.000 0.443 129 D N 6.413 126.813 120.400 -0.000 0.000 2.383 129 D HA 0.096 3.877 4.640 -1.431 0.000 0.245 129 D C 1.139 177.438 176.300 -0.002 0.000 1.263 129 D CA 0.078 54.077 54.000 -0.001 0.000 0.936 129 D CB 1.089 41.889 40.800 -0.000 0.000 1.053 129 D HN 0.289 nan 8.370 nan 0.000 0.507 130 V N 3.688 123.600 119.914 -0.004 0.000 2.343 130 V HA -0.248 3.013 4.120 -1.431 0.000 0.247 130 V C 1.722 177.812 176.094 -0.005 0.000 1.051 130 V CA 1.690 63.987 62.300 -0.006 0.000 1.036 130 V CB -0.327 31.491 31.823 -0.009 0.000 0.654 130 V HN 0.466 nan 8.190 nan 0.000 0.451 131 D N -0.316 120.081 120.400 -0.005 0.000 2.117 131 D HA -0.173 3.609 4.640 -1.431 0.000 0.197 131 D C 2.213 178.512 176.300 -0.003 0.000 0.987 131 D CA 1.314 55.312 54.000 -0.004 0.000 0.829 131 D CB -0.205 40.592 40.800 -0.004 0.000 0.961 131 D HN 0.381 nan 8.370 nan 0.000 0.460 132 K N 0.067 120.466 120.400 -0.002 0.000 2.097 132 K HA -0.122 3.339 4.320 -1.431 0.000 0.205 132 K C 1.989 178.589 176.600 0.000 0.000 1.050 132 K CA 0.532 56.819 56.287 -0.000 0.000 0.938 132 K CB -0.149 32.351 32.500 0.001 0.000 0.718 132 K HN 0.031 nan 8.250 nan 0.000 0.442 133 L N 2.228 123.451 121.223 -0.000 0.000 2.012 133 L HA -0.176 3.305 4.340 -1.431 0.000 0.210 133 L C 1.863 178.732 176.870 -0.001 0.000 1.073 133 L CA 1.857 56.697 54.840 0.001 0.000 0.748 133 L CB -0.485 41.574 42.059 0.001 0.000 0.891 133 L HN 0.236 nan 8.230 nan 0.000 0.431 134 E N -0.608 119.590 120.200 -0.003 0.000 2.118 134 E HA -0.266 3.225 4.350 -1.431 0.000 0.195 134 E C 2.117 178.715 176.600 -0.003 0.000 0.992 134 E CA 1.535 57.932 56.400 -0.004 0.000 0.804 134 E CB -0.086 29.611 29.700 -0.006 0.000 0.741 134 E HN 0.549 nan 8.360 nan 0.000 0.458 135 K N 0.305 120.704 120.400 -0.002 0.000 2.116 135 K HA -0.016 3.445 4.320 -1.431 0.000 0.203 135 K C 2.159 178.759 176.600 -0.001 0.000 1.052 135 K CA 0.688 56.974 56.287 -0.001 0.000 0.952 135 K CB 0.030 32.529 32.500 -0.001 0.000 0.729 135 K HN 0.108 nan 8.250 nan 0.000 0.446 136 I N 1.085 121.655 120.570 0.000 0.000 2.315 136 I HA -0.259 3.052 4.170 -1.431 0.000 0.248 136 I C 2.054 178.171 176.117 -0.000 0.000 1.117 136 I CA 1.249 62.550 61.300 0.001 0.000 1.404 136 I CB -0.179 37.822 38.000 0.002 0.000 1.071 136 I HN 0.112 nan 8.210 nan 0.000 0.419 137 L N 0.134 121.357 121.223 -0.001 0.000 2.162 137 L HA 0.140 3.622 4.340 -1.431 0.000 0.205 137 L C 1.597 178.466 176.870 -0.003 0.000 1.086 137 L CA 0.796 55.635 54.840 -0.002 0.000 0.778 137 L CB -0.554 41.504 42.059 -0.001 0.000 0.928 137 L HN 0.477 nan 8.230 nan 0.000 0.446 138 G N 0.797 109.595 108.800 -0.002 0.000 2.182 138 G HA2 -0.213 2.888 3.960 -1.431 0.000 0.248 138 G HA3 -0.213 2.888 3.960 -1.431 0.000 0.248 138 G C -0.219 174.679 174.900 -0.003 0.000 1.042 138 G CA 0.149 45.248 45.100 -0.002 0.000 0.775 138 G HN 0.139 nan 8.290 nan 0.000 0.501 139 V N -0.032 119.879 119.914 -0.004 0.000 2.789 139 V HA 0.555 3.816 4.120 -1.431 0.000 0.311 139 V C 0.414 176.504 176.094 -0.007 0.000 1.073 139 V CA -1.655 60.642 62.300 -0.005 0.000 0.921 139 V CB 2.038 33.859 31.823 -0.003 0.000 1.009 139 V HN 0.225 nan 8.190 nan 0.000 0.426 140 K N 2.106 122.500 120.400 -0.011 0.000 2.401 140 K HA 0.379 3.840 4.320 -1.431 0.000 0.278 140 K C -0.948 175.642 176.600 -0.018 0.000 1.018 140 K CA 0.172 56.449 56.287 -0.016 0.000 0.981 140 K CB 1.225 33.712 32.500 -0.021 0.000 0.933 140 K HN 0.468 nan 8.250 nan 0.000 0.477 141 V N 4.519 124.421 119.914 -0.019 0.000 2.444 141 V HA 0.250 3.511 4.120 -1.431 0.000 0.294 141 V C -0.432 175.646 176.094 -0.028 0.000 1.022 141 V CA -0.957 61.331 62.300 -0.020 0.000 0.850 141 V CB 1.982 33.797 31.823 -0.014 0.000 0.992 141 V HN 0.394 nan 8.190 nan 0.000 0.426 142 V N 8.008 127.901 119.914 -0.035 0.000 2.313 142 V HA 0.384 3.645 4.120 -1.431 0.000 0.278 142 V C -2.120 173.950 176.094 -0.041 0.000 1.017 142 V CA -1.727 60.546 62.300 -0.045 0.000 0.823 142 V CB 1.789 33.574 31.823 -0.065 0.000 1.010 142 V HN 0.707 nan 8.190 nan 0.000 0.443 143 P HA 0.468 nan 4.420 nan 0.000 0.275 143 P C -0.895 176.383 177.300 -0.037 0.000 1.227 143 P CA -0.139 62.943 63.100 -0.030 0.000 0.781 143 P CB 1.551 33.237 31.700 -0.024 0.000 0.906 144 L N -1.058 120.144 121.223 -0.035 0.000 2.720 144 L HA 0.668 4.149 4.340 -1.431 0.000 0.261 144 L C -0.937 175.914 176.870 -0.032 0.000 1.046 144 L CA -0.761 54.055 54.840 -0.040 0.000 0.886 144 L CB 1.642 43.668 42.059 -0.054 0.000 1.493 144 L HN 0.016 nan 8.230 nan 0.000 0.407 145 S N 0.639 116.319 115.700 -0.032 0.000 2.252 145 S HA 0.553 4.164 4.470 -1.431 0.000 0.187 145 S C 0.760 175.343 174.600 -0.029 0.000 1.587 145 S CA 0.032 58.216 58.200 -0.026 0.000 1.215 145 S CB 1.324 64.511 63.200 -0.021 0.000 1.085 145 S HN 0.866 nan 8.310 nan 0.000 0.466 146 A N 2.337 125.139 122.820 -0.031 0.000 1.933 146 A HA 0.031 3.493 4.320 -1.431 0.000 0.218 146 A C 2.194 179.763 177.584 -0.026 0.000 1.175 146 A CA 1.697 53.714 52.037 -0.034 0.000 0.628 146 A CB -0.623 18.357 19.000 -0.033 0.000 0.814 146 A HN 0.805 nan 8.150 nan 0.000 0.444 147 A N -0.790 122.019 122.820 -0.018 0.000 2.121 147 A HA -0.059 3.402 4.320 -1.431 0.000 0.218 147 A C 1.868 179.443 177.584 -0.014 0.000 1.154 147 A CA 1.518 53.547 52.037 -0.013 0.000 0.679 147 A CB -0.262 18.733 19.000 -0.009 0.000 0.795 147 A HN 0.512 nan 8.150 nan 0.000 0.458 148 K N -1.274 119.116 120.400 -0.018 0.000 2.372 148 K HA 0.158 3.620 4.320 -1.431 0.000 0.200 148 K C -0.218 176.368 176.600 -0.023 0.000 1.022 148 K CA -0.162 56.114 56.287 -0.018 0.000 1.125 148 K CB 0.379 32.869 32.500 -0.017 0.000 0.855 148 K HN 0.212 nan 8.250 nan 0.000 0.524 149 K N 0.619 121.001 120.400 -0.029 0.000 3.035 149 K HA -0.184 3.277 4.320 -1.431 0.000 0.262 149 K C -0.614 175.961 176.600 -0.041 0.000 1.024 149 K CA 0.737 57.001 56.287 -0.038 0.000 0.748 149 K CB -1.222 31.258 32.500 -0.034 0.000 1.247 149 K HN 0.220 nan 8.250 nan 0.000 0.482 150 M N -0.341 119.236 119.600 -0.039 0.000 2.180 150 M HA 0.351 3.972 4.480 -1.431 0.000 0.350 150 M C 1.275 177.545 176.300 -0.051 0.000 1.125 150 M CA 0.804 56.080 55.300 -0.040 0.000 1.031 150 M CB 1.701 34.283 32.600 -0.030 0.000 1.623 150 M HN 0.396 nan 8.290 nan 0.000 0.451 151 G N 2.396 111.162 108.800 -0.058 0.000 2.175 151 G HA2 -0.213 2.888 3.960 -1.431 0.000 0.244 151 G HA3 -0.213 2.888 3.960 -1.431 0.000 0.244 151 G C 0.550 175.388 174.900 -0.103 0.000 0.982 151 G CA -0.060 44.998 45.100 -0.071 0.000 0.641 151 G HN 0.632 nan 8.290 nan 0.000 0.527 152 I N 1.146 121.649 120.570 -0.113 0.000 2.226 152 I HA -0.092 3.219 4.170 -1.431 0.000 0.245 152 I C 2.364 178.357 176.117 -0.207 0.000 1.100 152 I CA 2.192 63.393 61.300 -0.165 0.000 1.374 152 I CB -0.988 36.917 38.000 -0.159 0.000 1.057 152 I HN 0.551 nan 8.210 nan 0.000 0.413 153 E N 0.997 121.105 120.200 -0.152 0.000 2.106 153 E HA -0.226 3.266 4.350 -1.431 0.000 0.192 153 E C 1.937 178.421 176.600 -0.193 0.000 0.984 153 E CA 0.999 57.306 56.400 -0.154 0.000 0.806 153 E CB 0.195 29.866 29.700 -0.048 0.000 0.750 153 E HN 0.439 nan 8.360 nan 0.000 0.458 154 E N 0.559 120.673 120.200 -0.144 0.000 2.085 154 E HA -0.209 3.282 4.350 -1.431 0.000 0.194 154 E C 1.904 178.388 176.600 -0.195 0.000 0.994 154 E CA 0.943 57.259 56.400 -0.140 0.000 0.801 154 E CB -0.190 29.453 29.700 -0.094 0.000 0.743 154 E HN 0.190 nan 8.360 nan 0.000 0.453 155 L N 1.221 122.318 121.223 -0.210 0.000 2.046 155 L HA -0.154 3.327 4.340 -1.431 0.000 0.208 155 L C 1.670 178.342 176.870 -0.331 0.000 1.077 155 L CA 1.881 56.584 54.840 -0.228 0.000 0.747 155 L CB -0.216 41.716 42.059 -0.212 0.000 0.896 155 L HN -0.057 nan 8.230 nan 0.000 0.432 156 K N -0.639 119.483 120.400 -0.463 0.000 2.057 156 K HA -0.221 3.240 4.320 -1.431 0.000 0.207 156 K C 2.235 178.355 176.600 -0.801 0.000 1.049 156 K CA 1.561 57.459 56.287 -0.649 0.000 0.931 156 K CB -0.153 31.913 32.500 -0.723 0.000 0.714 156 K HN 0.289 nan 8.250 nan 0.000 0.440 157 K N 0.608 120.570 120.400 -0.731 0.000 2.001 157 K HA -0.102 3.359 4.320 -1.431 0.000 0.208 157 K C 2.160 178.575 176.600 -0.308 0.000 1.048 157 K CA 1.203 57.133 56.287 -0.595 0.000 0.932 157 K CB -0.103 32.239 32.500 -0.264 0.000 0.715 157 K HN 0.106 nan 8.250 nan 0.000 0.437 158 A N 1.232 123.913 122.820 -0.232 0.000 1.978 158 A HA -0.150 3.311 4.320 -1.431 0.000 0.220 158 A C 2.034 179.528 177.584 -0.150 0.000 1.170 158 A CA 1.315 53.264 52.037 -0.147 0.000 0.636 158 A CB -0.539 18.392 19.000 -0.115 0.000 0.810 158 A HN 0.311 nan 8.150 nan 0.000 0.448 159 I N 0.501 120.943 120.570 -0.214 0.000 2.252 159 I HA -0.246 3.065 4.170 -1.431 0.000 0.245 159 I C 2.881 178.879 176.117 -0.198 0.000 1.102 159 I CA 1.592 62.777 61.300 -0.190 0.000 1.385 159 I CB -0.251 37.621 38.000 -0.213 0.000 1.064 159 I HN 0.523 nan 8.210 nan 0.000 0.414 160 S N 0.786 116.315 115.700 -0.284 0.000 2.419 160 S HA -0.110 3.502 4.470 -1.431 0.000 0.233 160 S C 1.922 176.526 174.600 0.005 0.000 1.016 160 S CA 0.904 59.074 58.200 -0.051 0.000 0.974 160 S CB -0.624 62.656 63.200 0.133 0.000 0.786 160 S HN 0.422 nan 8.310 nan 0.000 0.492 161 I N 1.588 122.138 120.570 -0.034 0.000 2.400 161 I HA 0.039 3.350 4.170 -1.431 0.000 0.248 161 I C 2.982 179.078 176.117 -0.034 0.000 1.109 161 I CA 0.827 62.118 61.300 -0.015 0.000 1.425 161 I CB -0.491 37.501 38.000 -0.014 0.000 1.094 161 I HN 0.407 nan 8.210 nan 0.000 0.425 162 A N 0.700 123.490 122.820 -0.049 0.000 1.972 162 A HA -0.169 3.292 4.320 -1.431 0.000 0.219 162 A C 2.319 179.876 177.584 -0.045 0.000 1.169 162 A CA 1.872 53.886 52.037 -0.038 0.000 0.635 162 A CB -1.015 17.964 19.000 -0.035 0.000 0.810 162 A HN 0.376 nan 8.150 nan 0.000 0.446 163 V N -2.669 117.189 119.914 -0.094 0.000 2.913 163 V HA -0.084 3.177 4.120 -1.431 0.000 0.260 163 V C 1.593 177.622 176.094 -0.109 0.000 1.098 163 V CA 2.215 64.424 62.300 -0.152 0.000 1.121 163 V CB -0.749 30.796 31.823 -0.463 0.000 0.714 163 V HN 0.464 nan 8.190 nan 0.000 0.487 164 K N 0.458 120.812 120.400 -0.076 0.000 2.404 164 K HA 0.195 3.656 4.320 -1.431 0.000 0.194 164 K C -0.202 176.406 176.600 0.014 0.000 1.023 164 K CA 0.141 56.426 56.287 -0.002 0.000 1.094 164 K CB 0.133 32.641 32.500 0.012 0.000 0.841 164 K HN 0.583 nan 8.250 nan 0.000 0.523 165 D N 0.000 120.402 120.400 0.003 0.000 6.856 165 D HA 0.000 3.781 4.640 -1.431 0.000 0.175 165 D CA 0.000 54.005 54.000 0.009 0.000 0.868 165 D CB 0.000 40.801 40.800 0.002 0.000 0.688 165 D HN 0.000 nan 8.370 nan 0.000 0.683