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 1m5c_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.613 176.600 0.021 0.000 0.988 4 K CA 0.000 56.296 56.287 0.014 0.000 0.838 4 K CB 0.000 32.500 32.500 0.000 0.000 1.064 5 T N 1.562 116.132 114.554 0.026 0.000 2.867 5 T HA 0.138 4.489 4.350 0.001 0.000 0.297 5 T C 0.067 174.773 174.700 0.011 0.000 0.989 5 T CA -0.339 61.786 62.100 0.043 0.000 1.159 5 T CB 0.298 69.185 68.868 0.031 0.000 0.928 5 T HN 0.306 nan 8.240 nan 0.000 0.538 6 V N 5.128 125.046 119.914 0.007 0.000 2.530 6 V HA 0.125 4.246 4.120 0.001 0.000 0.282 6 V C 0.479 176.563 176.094 -0.016 0.000 1.048 6 V CA -0.512 61.722 62.300 -0.111 0.000 0.997 6 V CB 1.246 32.805 31.823 -0.439 0.000 0.987 6 V HN 0.655 nan 8.190 nan 0.000 0.477 7 V N 6.587 126.472 119.914 -0.048 0.000 2.385 7 V HA 0.240 4.360 4.120 0.001 0.000 0.269 7 V C 0.110 176.187 176.094 -0.029 0.000 1.043 7 V CA -0.293 61.999 62.300 -0.013 0.000 0.906 7 V CB 1.375 33.183 31.823 -0.024 0.000 0.995 7 V HN 0.607 nan 8.190 nan 0.000 0.467 8 V N 4.467 124.393 119.914 0.020 0.000 2.394 8 V HA 0.375 4.495 4.120 0.001 0.000 0.282 8 V C 0.444 176.517 176.094 -0.035 0.000 1.031 8 V CA -0.189 62.106 62.300 -0.008 0.000 0.881 8 V CB 1.790 33.641 31.823 0.047 0.000 0.982 8 V HN 0.897 nan 8.190 nan 0.000 0.451 9 T N 3.749 118.265 114.554 -0.064 0.000 2.829 9 T HA 0.635 4.985 4.350 0.001 0.000 0.282 9 T C -0.261 174.375 174.700 -0.106 0.000 0.990 9 T CA 0.032 62.083 62.100 -0.082 0.000 1.028 9 T CB 1.374 70.197 68.868 -0.076 0.000 0.951 9 T HN 0.929 nan 8.240 nan 0.000 0.460 10 T N 3.405 117.873 114.554 -0.143 0.000 2.681 10 T HA 0.708 5.059 4.350 0.001 0.000 0.296 10 T C -1.733 172.841 174.700 -0.210 0.000 1.157 10 T CA -0.654 61.345 62.100 -0.169 0.000 1.025 10 T CB 1.155 69.918 68.868 -0.174 0.000 1.441 10 T HN 0.686 nan 8.240 nan 0.000 0.504 11 I N 1.157 121.592 120.570 -0.225 0.000 2.802 11 I HA 0.528 4.699 4.170 0.001 0.000 0.298 11 I C -1.244 174.772 176.117 -0.170 0.000 1.176 11 I CA -1.308 59.847 61.300 -0.242 0.000 1.025 11 I CB 1.817 39.570 38.000 -0.412 0.000 1.243 11 I HN 0.584 nan 8.210 nan 0.000 0.424 12 L N 5.761 126.907 121.223 -0.128 0.000 2.433 12 L HA 0.306 4.646 4.340 0.001 0.000 0.284 12 L C -0.645 176.214 176.870 -0.019 0.000 1.120 12 L CA 0.365 55.165 54.840 -0.066 0.000 0.879 12 L CB -0.162 41.872 42.059 -0.041 0.000 1.232 12 L HN 0.473 nan 8.230 nan 0.000 0.454 13 E N 2.145 122.353 120.200 0.014 0.000 2.294 13 E HA 0.280 4.630 4.350 0.001 0.000 0.272 13 E C -1.156 175.493 176.600 0.081 0.000 0.896 13 E CA -0.358 56.102 56.400 0.099 0.000 0.802 13 E CB 1.527 31.326 29.700 0.164 0.000 1.267 13 E HN 0.343 nan 8.360 nan 0.000 0.406 14 S N 5.701 121.386 115.700 -0.026 0.000 2.565 14 S HA 0.305 4.776 4.470 0.001 0.000 0.276 14 S C -1.928 172.222 174.600 -0.750 0.000 1.326 14 S CA -0.840 57.166 58.200 -0.323 0.000 1.045 14 S CB 1.011 64.104 63.200 -0.178 0.000 0.918 14 S HN 0.511 nan 8.310 nan 0.000 0.505 15 P HA 0.223 nan 4.420 nan 0.000 0.262 15 P C -0.204 176.564 177.300 -0.887 0.000 1.651 15 P CA -0.139 62.279 63.100 -1.137 0.000 1.119 15 P CB -0.043 30.815 31.700 -1.404 0.000 1.552 16 Y N 0.047 120.103 120.300 -0.407 0.000 2.153 16 Y HA 0.014 4.565 4.550 0.002 0.000 0.289 16 Y C 1.435 177.170 175.900 -0.274 0.000 1.127 16 Y CA 1.066 59.034 58.100 -0.219 0.000 1.131 16 Y CB -0.191 38.217 38.460 -0.087 0.000 0.995 16 Y HN -0.229 nan 8.280 nan 0.000 0.505 17 V N 1.239 121.105 119.914 -0.081 0.000 2.612 17 V HA 0.378 4.499 4.120 0.001 0.000 0.301 17 V C -0.676 175.360 176.094 -0.096 0.000 1.059 17 V CA -0.925 61.301 62.300 -0.124 0.000 0.886 17 V CB 1.772 33.516 31.823 -0.132 0.000 1.007 17 V HN 0.098 nan 8.190 nan 0.000 0.426 18 M N 4.645 124.207 119.600 -0.064 0.000 2.531 18 M HA 0.634 5.114 4.480 0.001 0.000 0.286 18 M C -1.012 175.336 176.300 0.079 0.000 1.232 18 M CA -0.768 54.527 55.300 -0.009 0.000 0.877 18 M CB 2.482 35.056 32.600 -0.044 0.000 1.726 18 M HN 0.336 nan 8.290 nan 0.000 0.463 19 M N 2.037 121.664 119.600 0.046 0.000 2.200 19 M HA 0.296 4.777 4.480 0.001 0.000 0.355 19 M C -0.166 176.154 176.300 0.032 0.000 1.283 19 M CA 0.170 55.455 55.300 -0.025 0.000 1.124 19 M CB -0.011 32.422 32.600 -0.280 0.000 1.625 19 M HN 0.541 nan 8.290 nan 0.000 0.463 20 K N 1.695 122.131 120.400 0.060 0.000 2.380 20 K HA -0.017 4.304 4.320 0.001 0.000 0.267 20 K C 1.102 177.798 176.600 0.160 0.000 0.990 20 K CA -0.037 56.312 56.287 0.104 0.000 0.946 20 K CB 0.933 33.483 32.500 0.084 0.000 0.937 20 K HN 0.528 nan 8.250 nan 0.000 0.491 21 K N 1.938 122.414 120.400 0.127 0.000 2.113 21 K HA -0.196 4.124 4.320 0.001 0.000 0.208 21 K C 0.974 177.633 176.600 0.098 0.000 1.047 21 K CA 1.871 58.232 56.287 0.123 0.000 0.928 21 K CB 0.032 32.579 32.500 0.078 0.000 0.716 21 K HN 0.616 nan 8.250 nan 0.000 0.446 22 N N 0.736 119.468 118.700 0.052 0.000 2.378 22 N HA -0.081 4.660 4.740 0.001 0.000 0.243 22 N C 1.060 176.527 175.510 -0.072 0.000 1.137 22 N CA -0.019 53.012 53.050 -0.031 0.000 0.862 22 N CB -0.383 38.094 38.487 -0.017 0.000 1.116 22 N HN 0.434 nan 8.380 nan 0.000 0.499 23 H N 0.484 119.527 119.070 -0.045 0.000 2.422 23 H HA -0.025 4.531 4.556 0.001 0.000 0.298 23 H C 0.339 175.620 175.328 -0.079 0.000 1.098 23 H CA 0.991 56.986 56.048 -0.088 0.000 1.315 23 H CB -0.021 29.668 29.762 -0.121 0.000 1.382 23 H HN 0.128 nan 8.280 nan 0.000 0.523 24 E N 0.981 120.792 120.200 -0.650 0.000 2.265 24 E HA -0.084 4.267 4.350 0.001 0.000 0.196 24 E C 2.084 178.583 176.600 -0.167 0.000 0.996 24 E CA 0.762 56.942 56.400 -0.367 0.000 0.832 24 E CB -0.168 29.313 29.700 -0.366 0.000 0.756 24 E HN 0.678 nan 8.360 nan 0.000 0.491 25 M N 0.036 119.552 119.600 -0.140 0.000 2.495 25 M HA 0.156 4.637 4.480 0.001 0.000 0.237 25 M C 0.588 176.853 176.300 -0.058 0.000 1.131 25 M CA 0.266 55.518 55.300 -0.081 0.000 1.032 25 M CB 0.328 32.888 32.600 -0.066 0.000 1.513 25 M HN -0.111 nan 8.290 nan 0.000 0.488 26 L N -0.369 120.818 121.223 -0.061 0.000 2.304 26 L HA 0.554 4.895 4.340 0.001 0.000 0.268 26 L C -0.286 176.552 176.870 -0.054 0.000 1.010 26 L CA -0.872 53.938 54.840 -0.049 0.000 0.813 26 L CB 1.539 43.569 42.059 -0.048 0.000 1.315 26 L HN 0.011 nan 8.230 nan 0.000 0.445 27 E N -0.752 119.417 120.200 -0.051 0.000 2.369 27 E HA 0.552 4.903 4.350 0.001 0.000 0.270 27 E C -0.138 176.432 176.600 -0.050 0.000 0.909 27 E CA -0.337 56.035 56.400 -0.047 0.000 0.775 27 E CB 2.167 31.850 29.700 -0.029 0.000 1.270 27 E HN 0.778 nan 8.360 nan 0.000 0.445 28 G N 1.962 110.742 108.800 -0.032 0.000 2.594 28 G HA2 -0.386 3.575 3.960 0.001 0.000 0.297 28 G HA3 -0.386 3.575 3.960 0.001 0.000 0.297 28 G C 0.580 175.491 174.900 0.018 0.000 1.273 28 G CA 0.550 45.649 45.100 -0.001 0.000 0.974 28 G HN 0.625 nan 8.290 nan 0.000 0.552 29 N N 1.098 119.827 118.700 0.048 0.000 2.289 29 N HA -0.034 4.707 4.740 0.001 0.000 0.184 29 N C 1.961 177.527 175.510 0.093 0.000 1.016 29 N CA 1.699 54.829 53.050 0.133 0.000 0.872 29 N CB -0.325 38.177 38.487 0.025 0.000 0.973 29 N HN 0.676 nan 8.380 nan 0.000 0.433 30 E N 0.377 120.579 120.200 0.004 0.000 2.409 30 E HA -0.030 4.321 4.350 0.001 0.000 0.198 30 E C 1.658 178.219 176.600 -0.065 0.000 1.024 30 E CA 0.425 56.821 56.400 -0.007 0.000 0.861 30 E CB -0.030 29.661 29.700 -0.015 0.000 0.788 30 E HN 0.345 nan 8.360 nan 0.000 0.521 31 R N -0.521 119.846 120.500 -0.222 0.000 2.189 31 R HA -0.014 4.326 4.340 0.001 0.000 0.218 31 R C -0.024 176.007 176.300 -0.448 0.000 1.074 31 R CA 0.662 56.518 56.100 -0.406 0.000 0.991 31 R CB 0.060 29.922 30.300 -0.729 0.000 0.883 31 R HN 0.189 nan 8.270 nan 0.000 0.457 32 Y N 0.351 120.669 120.300 0.030 0.000 2.528 32 Y HA 0.321 4.872 4.550 0.001 0.000 0.335 32 Y C 0.174 176.080 175.900 0.010 0.000 1.093 32 Y CA -1.406 56.696 58.100 0.003 0.000 1.134 32 Y CB 1.204 39.655 38.460 -0.014 0.000 1.253 32 Y HN -0.009 nan 8.280 nan 0.000 0.478 33 E N -0.100 120.180 120.200 0.134 0.000 2.433 33 E HA 0.811 5.161 4.350 0.001 0.000 0.278 33 E C -0.758 175.652 176.600 -0.316 0.000 0.976 33 E CA -1.189 55.230 56.400 0.032 0.000 0.793 33 E CB 2.545 32.350 29.700 0.176 0.000 1.311 33 E HN 0.942 nan 8.360 nan 0.000 0.460 34 G N 0.012 108.306 108.800 -0.843 0.000 2.351 34 G HA2 -0.138 3.823 3.960 0.001 0.000 0.353 34 G HA3 -0.138 3.823 3.960 0.001 0.000 0.353 34 G C -0.569 173.512 174.900 -1.367 0.000 1.358 34 G CA -0.314 43.781 45.100 -1.675 0.000 0.995 34 G HN 0.630 nan 8.290 nan 0.000 0.611 35 Y N -0.057 119.366 120.300 -1.462 0.000 2.114 35 Y HA -0.158 4.392 4.550 0.001 0.000 0.282 35 Y C 2.985 178.792 175.900 -0.156 0.000 1.165 35 Y CA 3.153 60.943 58.100 -0.517 0.000 1.148 35 Y CB -0.435 37.983 38.460 -0.071 0.000 0.972 35 Y HN 0.566 nan 8.280 nan 0.000 0.504 36 C N -1.029 118.349 119.300 0.130 0.000 2.448 36 C HA -0.050 4.411 4.460 0.001 0.000 0.280 36 C C 2.752 177.693 174.990 -0.082 0.000 1.398 36 C CA 0.748 59.799 59.018 0.054 0.000 1.774 36 C CB -1.152 26.657 27.740 0.114 0.000 1.888 36 C HN 0.503 nan 8.230 nan 0.000 0.519 37 V N 1.090 120.943 119.914 -0.102 0.000 2.379 37 V HA -0.160 3.961 4.120 0.001 0.000 0.245 37 V C 2.094 178.187 176.094 -0.003 0.000 1.044 37 V CA 2.085 64.369 62.300 -0.027 0.000 1.036 37 V CB -0.586 31.237 31.823 -0.001 0.000 0.664 37 V HN 0.439 nan 8.190 nan 0.000 0.453 38 D N -0.065 120.322 120.400 -0.022 0.000 2.117 38 D HA -0.122 4.518 4.640 0.001 0.000 0.198 38 D C 1.945 178.193 176.300 -0.087 0.000 0.982 38 D CA 0.961 54.972 54.000 0.018 0.000 0.828 38 D CB -0.253 40.618 40.800 0.119 0.000 0.967 38 D HN 0.311 nan 8.370 nan 0.000 0.464 39 L N 1.052 122.151 121.223 -0.207 0.000 2.046 39 L HA -0.065 4.276 4.340 0.001 0.000 0.208 39 L C 2.115 178.860 176.870 -0.207 0.000 1.077 39 L CA 1.696 56.382 54.840 -0.256 0.000 0.747 39 L CB -0.850 40.983 42.059 -0.376 0.000 0.896 39 L HN -0.027 nan 8.230 nan 0.000 0.432 40 A N -0.537 122.159 122.820 -0.206 0.000 1.940 40 A HA -0.136 4.185 4.320 0.001 0.000 0.219 40 A C 2.452 179.795 177.584 -0.401 0.000 1.176 40 A CA 1.894 53.743 52.037 -0.312 0.000 0.631 40 A CB -1.150 17.666 19.000 -0.306 0.000 0.814 40 A HN 0.579 nan 8.150 nan 0.000 0.446 41 A N -0.558 122.169 122.820 -0.155 0.000 1.902 41 A HA -0.142 4.179 4.320 0.001 0.000 0.217 41 A C 1.987 179.523 177.584 -0.080 0.000 1.181 41 A CA 1.630 53.660 52.037 -0.011 0.000 0.623 41 A CB -0.397 18.666 19.000 0.105 0.000 0.818 41 A HN 0.481 nan 8.150 nan 0.000 0.443 42 E N -0.081 120.078 120.200 -0.069 0.000 2.072 42 E HA -0.132 4.219 4.350 0.001 0.000 0.191 42 E C 2.016 178.624 176.600 0.014 0.000 0.985 42 E CA 1.122 57.526 56.400 0.005 0.000 0.801 42 E CB -0.362 29.349 29.700 0.019 0.000 0.750 42 E HN 0.733 nan 8.360 nan 0.000 0.452 43 I N 1.234 121.738 120.570 -0.110 0.000 2.179 43 I HA -0.259 3.912 4.170 0.001 0.000 0.242 43 I C 2.584 178.490 176.117 -0.350 0.000 1.088 43 I CA 1.132 62.356 61.300 -0.128 0.000 1.357 43 I CB -0.405 37.534 38.000 -0.103 0.000 1.051 43 I HN -0.009 nan 8.210 nan 0.000 0.409 44 A N 0.798 123.239 122.820 -0.631 0.000 1.908 44 A HA -0.291 4.030 4.320 0.001 0.000 0.218 44 A C 2.405 179.570 177.584 -0.698 0.000 1.181 44 A CA 2.165 53.453 52.037 -1.247 0.000 0.627 44 A CB -0.611 17.934 19.000 -0.758 0.000 0.818 44 A HN 0.389 nan 8.150 nan 0.000 0.445 45 K N -1.292 118.896 120.400 -0.353 0.000 2.026 45 K HA -0.209 4.112 4.320 0.001 0.000 0.208 45 K C 1.904 178.317 176.600 -0.313 0.000 1.048 45 K CA 1.598 57.716 56.287 -0.282 0.000 0.929 45 K CB -0.322 32.024 32.500 -0.257 0.000 0.713 45 K HN 0.662 nan 8.250 nan 0.000 0.439 46 H N -0.963 118.001 119.070 -0.178 0.000 2.524 46 H HA -0.020 4.537 4.556 0.001 0.000 0.282 46 H C 1.687 176.952 175.328 -0.104 0.000 1.016 46 H CA 1.108 57.088 56.048 -0.114 0.000 1.270 46 H CB 0.199 29.911 29.762 -0.084 0.000 1.394 46 H HN 0.323 nan 8.280 nan 0.000 0.568 47 C N -0.451 118.794 119.300 -0.091 0.000 2.926 47 C HA 0.289 4.750 4.460 0.001 0.000 0.272 47 C C 1.588 176.569 174.990 -0.015 0.000 1.249 47 C CA 0.455 59.465 59.018 -0.014 0.000 1.691 47 C CB -0.263 27.538 27.740 0.103 0.000 1.983 47 C HN 0.756 nan 8.230 nan 0.000 0.615 48 G N 2.019 110.732 108.800 -0.144 0.000 2.272 48 G HA2 -0.227 3.734 3.960 0.001 0.000 0.280 48 G HA3 -0.227 3.734 3.960 0.001 0.000 0.280 48 G C -0.351 174.580 174.900 0.052 0.000 1.067 48 G CA 0.601 45.664 45.100 -0.060 0.000 0.902 48 G HN 0.759 nan 8.290 nan 0.000 0.500 49 F N -1.854 118.125 119.950 0.048 0.000 2.603 49 F HA 0.917 5.445 4.527 0.002 0.000 0.317 49 F C -0.360 175.520 175.800 0.132 0.000 1.066 49 F CA -2.667 55.373 58.000 0.068 0.000 0.941 49 F CB 1.242 40.275 39.000 0.055 0.000 1.291 49 F HN -0.085 nan 8.300 nan 0.000 0.472 50 K N 1.848 122.525 120.400 0.461 0.000 2.110 50 K HA 0.444 4.765 4.320 0.001 0.000 0.263 50 K C -1.225 175.669 176.600 0.491 0.000 0.975 50 K CA -0.445 56.050 56.287 0.347 0.000 0.895 50 K CB 1.826 34.408 32.500 0.137 0.000 1.060 50 K HN 0.919 nan 8.250 nan 0.000 0.448 51 Y N -1.856 118.577 120.300 0.222 0.000 2.644 51 Y HA 0.594 5.145 4.550 0.000 0.000 0.338 51 Y C -0.954 175.004 175.900 0.097 0.000 1.119 51 Y CA -1.395 56.809 58.100 0.172 0.000 1.060 51 Y CB 1.469 40.096 38.460 0.279 0.000 1.294 51 Y HN 0.409 nan 8.280 nan 0.000 0.472 52 K N 2.540 123.026 120.400 0.142 0.000 2.502 52 K HA 0.542 4.862 4.320 0.001 0.000 0.254 52 K C -1.837 174.852 176.600 0.149 0.000 0.947 52 K CA -0.556 55.766 56.287 0.058 0.000 0.834 52 K CB 1.184 33.705 32.500 0.035 0.000 1.112 52 K HN 0.889 nan 8.250 nan 0.000 0.427 53 L N 3.705 125.025 121.223 0.161 0.000 2.367 53 L HA 0.318 4.659 4.340 0.001 0.000 0.275 53 L C 0.271 177.156 176.870 0.025 0.000 1.129 53 L CA -0.157 54.745 54.840 0.103 0.000 0.839 53 L CB 1.212 43.321 42.059 0.083 0.000 1.133 53 L HN 0.781 nan 8.230 nan 0.000 0.453 54 T N 0.612 115.133 114.554 -0.056 0.000 2.912 54 T HA 0.563 4.914 4.350 0.001 0.000 0.299 54 T C -0.507 174.111 174.700 -0.136 0.000 1.052 54 T CA -0.856 61.211 62.100 -0.056 0.000 0.996 54 T CB 1.740 70.599 68.868 -0.015 0.000 1.070 54 T HN 0.154 nan 8.240 nan 0.000 0.465 55 I N 3.158 123.652 120.570 -0.127 0.000 2.342 55 I HA 0.238 4.408 4.170 0.001 0.000 0.291 55 I C 1.088 177.150 176.117 -0.090 0.000 1.010 55 I CA -1.047 60.165 61.300 -0.146 0.000 1.308 55 I CB 1.199 39.130 38.000 -0.114 0.000 1.400 55 I HN 0.702 nan 8.210 nan 0.000 0.488 56 V N 7.862 127.711 119.914 -0.108 0.000 2.625 56 V HA -0.026 4.095 4.120 0.001 0.000 0.305 56 V C 1.670 177.733 176.094 -0.053 0.000 1.055 56 V CA 1.039 63.290 62.300 -0.081 0.000 1.209 56 V CB 0.835 32.592 31.823 -0.110 0.000 0.877 56 V HN 1.049 nan 8.190 nan 0.000 0.489 57 G N 5.234 114.018 108.800 -0.027 0.000 2.513 57 G HA2 -0.288 3.673 3.960 0.001 0.000 0.219 57 G HA3 -0.288 3.673 3.960 0.001 0.000 0.219 57 G C 0.880 175.774 174.900 -0.011 0.000 1.160 57 G CA 1.021 46.113 45.100 -0.012 0.000 0.767 57 G HN 1.044 nan 8.290 nan 0.000 0.571 58 D N -0.539 119.856 120.400 -0.008 0.000 2.328 58 D HA 0.239 4.880 4.640 0.001 0.000 0.221 58 D C 1.657 177.950 176.300 -0.011 0.000 1.072 58 D CA 0.453 54.452 54.000 -0.001 0.000 0.850 58 D CB -0.696 40.113 40.800 0.016 0.000 0.922 58 D HN 0.547 nan 8.370 nan 0.000 0.516 59 G N 0.353 109.128 108.800 -0.041 0.000 2.258 59 G HA2 -0.344 3.617 3.960 0.001 0.000 0.274 59 G HA3 -0.344 3.617 3.960 0.001 0.000 0.274 59 G C 0.044 174.895 174.900 -0.082 0.000 1.021 59 G CA 0.601 45.660 45.100 -0.068 0.000 0.798 59 G HN 0.501 nan 8.290 nan 0.000 0.507 60 K N -1.827 118.529 120.400 -0.074 0.000 2.221 60 K HA 0.605 4.925 4.320 0.001 0.000 0.243 60 K C 0.609 177.144 176.600 -0.109 0.000 0.968 60 K CA -1.081 55.191 56.287 -0.025 0.000 0.846 60 K CB 1.191 33.729 32.500 0.063 0.000 1.141 60 K HN 0.006 nan 8.250 nan 0.000 0.434 61 Y N 0.380 120.709 120.300 0.049 0.000 2.176 61 Y HA 0.096 4.646 4.550 0.001 0.000 0.291 61 Y C 1.109 177.065 175.900 0.093 0.000 1.122 61 Y CA 1.058 59.187 58.100 0.048 0.000 1.128 61 Y CB 0.566 39.051 38.460 0.043 0.000 1.005 61 Y HN 0.771 nan 8.280 nan 0.000 0.509 62 G N -0.660 108.317 108.800 0.296 0.000 1.980 62 G HA2 0.491 4.452 3.960 0.001 0.000 0.198 62 G HA3 0.491 4.452 3.960 0.001 0.000 0.198 62 G C -1.727 173.420 174.900 0.410 0.000 1.587 62 G CA -0.372 44.927 45.100 0.332 0.000 0.975 62 G HN 0.416 nan 8.290 nan 0.000 0.682 63 A N 2.405 125.422 122.820 0.328 0.000 2.587 63 A HA 0.950 5.271 4.320 0.001 0.000 0.293 63 A C -0.410 176.954 177.584 -0.367 0.000 1.087 63 A CA -0.858 51.206 52.037 0.046 0.000 0.692 63 A CB 1.891 20.894 19.000 0.005 0.000 1.291 63 A HN 0.974 nan 8.150 nan 0.000 0.407 64 R N 1.198 121.164 120.500 -0.889 0.000 2.393 64 R HA 0.277 4.617 4.340 0.001 0.000 0.310 64 R C -1.159 174.853 176.300 -0.480 0.000 0.968 64 R CA -0.515 54.947 56.100 -1.062 0.000 0.867 64 R CB 0.960 30.293 30.300 -1.613 0.000 1.124 64 R HN 0.861 nan 8.270 nan 0.000 0.450 65 D N 3.442 123.655 120.400 -0.312 0.000 2.371 65 D HA 0.017 4.658 4.640 0.001 0.000 0.256 65 D C 0.749 176.951 176.300 -0.164 0.000 1.193 65 D CA 0.205 54.100 54.000 -0.174 0.000 0.881 65 D CB 1.561 42.298 40.800 -0.105 0.000 1.143 65 D HN 0.697 nan 8.370 nan 0.000 0.473 66 A N 4.566 127.309 122.820 -0.128 0.000 2.024 66 A HA -0.194 4.126 4.320 0.001 0.000 0.220 66 A C 1.566 179.109 177.584 -0.068 0.000 1.164 66 A CA 1.337 53.315 52.037 -0.098 0.000 0.643 66 A CB 0.047 19.005 19.000 -0.070 0.000 0.806 66 A HN 0.645 nan 8.150 nan 0.000 0.451 67 D N -1.162 119.203 120.400 -0.059 0.000 2.290 67 D HA -0.061 4.579 4.640 0.001 0.000 0.224 67 D C 2.225 178.504 176.300 -0.036 0.000 0.967 67 D CA 1.981 55.957 54.000 -0.039 0.000 0.893 67 D CB -0.674 40.107 40.800 -0.031 0.000 1.037 67 D HN 0.584 nan 8.370 nan 0.000 0.477 68 T N -1.227 113.302 114.554 -0.042 0.000 3.067 68 T HA -0.001 4.349 4.350 0.001 0.000 0.261 68 T C 0.940 175.625 174.700 -0.026 0.000 1.110 68 T CA 0.310 62.392 62.100 -0.030 0.000 1.113 68 T CB 0.230 69.079 68.868 -0.030 0.000 0.917 68 T HN -0.146 nan 8.240 nan 0.000 0.499 69 K N 0.203 120.566 120.400 -0.062 0.000 3.407 69 K HA -0.119 4.202 4.320 0.001 0.000 0.312 69 K C -0.062 176.512 176.600 -0.044 0.000 1.302 69 K CA 0.436 56.677 56.287 -0.076 0.000 0.931 69 K CB -2.666 29.831 32.500 -0.005 0.000 1.257 69 K HN 0.585 nan 8.250 nan 0.000 0.454 70 I N 0.569 121.125 120.570 -0.022 0.000 2.395 70 I HA 0.111 4.282 4.170 0.001 0.000 0.289 70 I C 0.634 176.797 176.117 0.076 0.000 1.023 70 I CA -0.495 60.874 61.300 0.115 0.000 1.350 70 I CB 0.394 38.422 38.000 0.047 0.000 1.409 70 I HN -0.033 nan 8.210 nan 0.000 0.507 71 W N 6.364 127.840 121.300 0.293 0.000 2.316 71 W HA 0.215 4.876 4.660 0.001 0.000 0.311 71 W C 0.420 177.064 176.519 0.208 0.000 1.217 71 W CA -0.164 57.288 57.345 0.178 0.000 1.199 71 W CB 0.713 30.198 29.460 0.041 0.000 1.202 71 W HN 0.517 nan 8.180 nan 0.000 0.528 72 N N 1.709 120.608 118.700 0.332 0.000 2.725 72 N HA 0.787 5.527 4.740 0.001 0.000 0.312 72 N C 0.590 176.230 175.510 0.217 0.000 1.295 72 N CA 0.080 53.266 53.050 0.225 0.000 0.914 72 N CB -0.019 38.541 38.487 0.122 0.000 1.177 72 N HN 0.688 nan 8.380 nan 0.000 0.601 73 G N -0.797 108.080 108.800 0.129 0.000 2.641 73 G HA2 -0.308 3.653 3.960 0.001 0.000 0.254 73 G HA3 -0.308 3.653 3.960 0.001 0.000 0.254 73 G C 0.643 175.573 174.900 0.050 0.000 1.315 73 G CA 0.519 45.665 45.100 0.077 0.000 0.907 73 G HN 0.671 nan 8.290 nan 0.000 0.572 74 M N -0.624 118.974 119.600 -0.003 0.000 2.159 74 M HA -0.093 4.387 4.480 0.001 0.000 0.263 74 M C 2.799 179.076 176.300 -0.038 0.000 1.063 74 M CA 1.949 57.227 55.300 -0.036 0.000 1.110 74 M CB -0.530 32.028 32.600 -0.070 0.000 1.374 74 M HN 0.380 nan 8.290 nan 0.000 0.411 75 V N 0.343 120.254 119.914 -0.006 0.000 2.287 75 V HA -0.220 3.901 4.120 0.001 0.000 0.248 75 V C 2.587 178.592 176.094 -0.148 0.000 1.053 75 V CA 2.252 64.479 62.300 -0.121 0.000 1.027 75 V CB -1.661 30.109 31.823 -0.087 0.000 0.646 75 V HN 0.632 nan 8.190 nan 0.000 0.447 76 G N -0.548 108.286 108.800 0.056 0.000 2.418 76 G HA2 -0.231 3.729 3.960 0.001 0.000 0.217 76 G HA3 -0.231 3.729 3.960 0.001 0.000 0.217 76 G C 1.437 176.386 174.900 0.082 0.000 1.158 76 G CA 0.837 46.018 45.100 0.136 0.000 0.771 76 G HN 0.585 nan 8.290 nan 0.000 0.545 77 E N 0.086 120.319 120.200 0.055 0.000 2.153 77 E HA -0.062 4.288 4.350 0.001 0.000 0.194 77 E C 2.548 179.123 176.600 -0.042 0.000 0.988 77 E CA 0.540 56.960 56.400 0.035 0.000 0.811 77 E CB -0.156 29.545 29.700 0.002 0.000 0.746 77 E HN 0.430 nan 8.360 nan 0.000 0.466 78 L N 0.351 121.498 121.223 -0.126 0.000 2.068 78 L HA -0.123 4.217 4.340 0.001 0.000 0.204 78 L C 2.531 179.254 176.870 -0.244 0.000 1.076 78 L CA 0.541 55.271 54.840 -0.183 0.000 0.753 78 L CB -0.417 41.499 42.059 -0.238 0.000 0.910 78 L HN 0.001 nan 8.230 nan 0.000 0.439 79 V N -0.843 118.842 119.914 -0.382 0.000 2.332 79 V HA -0.303 3.818 4.120 0.001 0.000 0.248 79 V C 1.803 177.583 176.094 -0.523 0.000 1.055 79 V CA 1.814 63.777 62.300 -0.561 0.000 1.038 79 V CB -0.648 30.647 31.823 -0.880 0.000 0.651 79 V HN 0.374 nan 8.190 nan 0.000 0.450 80 Y N 0.145 120.417 120.300 -0.046 0.000 2.461 80 Y HA 0.462 5.013 4.550 0.001 0.000 0.277 80 Y C 1.823 177.703 175.900 -0.032 0.000 1.182 80 Y CA -0.050 58.038 58.100 -0.021 0.000 1.276 80 Y CB -0.307 38.156 38.460 0.006 0.000 1.087 80 Y HN 0.304 nan 8.280 nan 0.000 0.519 81 G N 0.269 109.080 108.800 0.018 0.000 2.160 81 G HA2 -0.310 3.651 3.960 0.001 0.000 0.251 81 G HA3 -0.310 3.651 3.960 0.001 0.000 0.251 81 G C 1.323 176.229 174.900 0.009 0.000 1.008 81 G CA 0.460 45.558 45.100 -0.003 0.000 0.724 81 G HN 0.254 nan 8.290 nan 0.000 0.514 82 K N -0.420 119.997 120.400 0.027 0.000 2.365 82 K HA 0.470 4.790 4.320 0.001 0.000 0.197 82 K C 1.199 177.793 176.600 -0.010 0.000 1.042 82 K CA 1.231 57.530 56.287 0.020 0.000 0.987 82 K CB 0.354 32.880 32.500 0.043 0.000 0.779 82 K HN 1.090 nan 8.250 nan 0.000 0.484 83 A N 0.595 123.396 122.820 -0.032 0.000 2.539 83 A HA 0.424 4.745 4.320 0.001 0.000 0.296 83 A C -0.477 177.058 177.584 -0.082 0.000 1.073 83 A CA -0.662 51.343 52.037 -0.054 0.000 0.700 83 A CB 1.221 20.186 19.000 -0.058 0.000 1.296 83 A HN -0.070 nan 8.150 nan 0.000 0.405 84 D N -0.007 120.333 120.400 -0.099 0.000 2.355 84 D HA 0.215 4.856 4.640 0.001 0.000 0.206 84 D C 0.079 176.286 176.300 -0.154 0.000 1.010 84 D CA 1.118 55.039 54.000 -0.132 0.000 0.875 84 D CB 0.816 41.521 40.800 -0.159 0.000 0.966 84 D HN 0.481 nan 8.370 nan 0.000 0.512 85 I N -0.316 120.171 120.570 -0.140 0.000 2.828 85 I HA 0.415 4.586 4.170 0.001 0.000 0.295 85 I C -2.081 173.975 176.117 -0.103 0.000 1.459 85 I CA -0.797 60.423 61.300 -0.133 0.000 1.015 85 I CB 2.078 39.986 38.000 -0.154 0.000 1.345 85 I HN -0.204 nan 8.210 nan 0.000 0.449 86 A N 7.813 130.580 122.820 -0.090 0.000 2.304 86 A HA 0.794 5.115 4.320 0.001 0.000 0.314 86 A C -1.042 176.526 177.584 -0.027 0.000 1.187 86 A CA -0.409 51.589 52.037 -0.065 0.000 0.810 86 A CB 0.662 19.624 19.000 -0.064 0.000 1.183 86 A HN 0.558 nan 8.150 nan 0.000 0.487 87 I N 2.661 123.203 120.570 -0.047 0.000 2.502 87 I HA 0.587 4.758 4.170 0.001 0.000 0.276 87 I C 0.235 176.326 176.117 -0.045 0.000 1.057 87 I CA 0.105 61.370 61.300 -0.058 0.000 1.163 87 I CB 1.097 39.029 38.000 -0.114 0.000 1.288 87 I HN 0.792 nan 8.210 nan 0.000 0.479 88 A N 7.423 130.260 122.820 0.028 0.000 2.536 88 A HA 0.730 5.051 4.320 0.001 0.000 0.293 88 A C -2.794 174.776 177.584 -0.024 0.000 1.119 88 A CA -0.924 51.104 52.037 -0.016 0.000 0.654 88 A CB 1.297 20.245 19.000 -0.086 0.000 1.291 88 A HN 0.312 nan 8.150 nan 0.000 0.439 89 P HA 0.275 nan 4.420 nan 0.000 0.230 89 P C -0.845 175.936 177.300 -0.864 0.000 1.791 89 P CA 0.174 62.491 63.100 -1.305 0.000 1.020 89 P CB -0.385 30.162 31.700 -1.921 0.000 1.977 90 L N 2.237 123.307 121.223 -0.255 0.000 2.255 90 L HA 0.317 4.658 4.340 0.001 0.000 0.289 90 L C 0.085 177.033 176.870 0.129 0.000 1.046 90 L CA 0.099 54.992 54.840 0.088 0.000 0.816 90 L CB 0.699 42.918 42.059 0.268 0.000 1.197 90 L HN -0.039 nan 8.230 nan 0.000 0.427 91 T N 6.393 121.011 114.554 0.107 0.000 2.888 91 T HA 0.304 4.654 4.350 0.001 0.000 0.301 91 T C 0.531 175.115 174.700 -0.192 0.000 1.001 91 T CA 0.093 62.219 62.100 0.043 0.000 1.147 91 T CB 0.000 68.868 68.868 -0.000 0.000 0.931 91 T HN 0.408 nan 8.240 nan 0.000 0.541 92 I N 4.464 124.761 120.570 -0.455 0.000 2.436 92 I HA 0.228 4.398 4.170 0.001 0.000 0.289 92 I C 1.106 176.991 176.117 -0.387 0.000 1.083 92 I CA -0.105 60.678 61.300 -0.861 0.000 1.372 92 I CB 0.191 37.705 38.000 -0.810 0.000 1.408 92 I HN 0.715 nan 8.210 nan 0.000 0.516 93 T N 2.641 117.060 114.554 -0.225 0.000 2.901 93 T HA 0.336 4.686 4.350 0.001 0.000 0.293 93 T C 0.505 175.219 174.700 0.022 0.000 1.084 93 T CA -0.892 61.174 62.100 -0.056 0.000 1.008 93 T CB 1.833 70.715 68.868 0.022 0.000 1.170 93 T HN 0.380 nan 8.240 nan 0.000 0.509 94 L N 2.061 123.300 121.223 0.025 0.000 1.989 94 L HA -0.019 4.322 4.340 0.001 0.000 0.211 94 L C 2.461 179.389 176.870 0.098 0.000 1.071 94 L CA 1.876 56.745 54.840 0.048 0.000 0.749 94 L CB -0.957 41.118 42.059 0.028 0.000 0.890 94 L HN 0.707 nan 8.230 nan 0.000 0.431 95 V N -0.132 119.859 119.914 0.130 0.000 2.392 95 V HA -0.290 3.831 4.120 0.001 0.000 0.249 95 V C 2.715 178.967 176.094 0.264 0.000 1.059 95 V CA 2.225 64.654 62.300 0.216 0.000 1.051 95 V CB -0.803 31.171 31.823 0.251 0.000 0.658 95 V HN 0.463 nan 8.190 nan 0.000 0.455 96 R N -0.154 120.485 120.500 0.232 0.000 2.075 96 R HA -0.120 4.220 4.340 0.001 0.000 0.226 96 R C 2.362 178.726 176.300 0.106 0.000 1.114 96 R CA 1.196 57.369 56.100 0.122 0.000 0.972 96 R CB -0.281 30.210 30.300 0.319 0.000 0.869 96 R HN 0.459 nan 8.270 nan 0.000 0.437 97 E N 1.509 121.865 120.200 0.260 0.000 2.209 97 E HA -0.205 4.146 4.350 0.001 0.000 0.196 97 E C 1.218 177.852 176.600 0.057 0.000 0.993 97 E CA 1.461 57.999 56.400 0.230 0.000 0.819 97 E CB 0.069 29.881 29.700 0.187 0.000 0.745 97 E HN 0.345 nan 8.360 nan 0.000 0.477 98 E N -0.892 119.330 120.200 0.036 0.000 2.274 98 E HA -0.090 4.261 4.350 0.001 0.000 0.194 98 E C 1.768 178.330 176.600 -0.064 0.000 0.996 98 E CA 1.187 57.592 56.400 0.008 0.000 0.840 98 E CB 0.281 30.015 29.700 0.056 0.000 0.772 98 E HN 0.388 nan 8.360 nan 0.000 0.491 99 V N -1.480 118.329 119.914 -0.176 0.000 3.645 99 V HA 0.280 4.400 4.120 0.001 0.000 0.275 99 V C 0.693 176.562 176.094 -0.375 0.000 1.356 99 V CA -0.301 61.812 62.300 -0.311 0.000 1.051 99 V CB -0.368 31.116 31.823 -0.564 0.000 0.828 99 V HN 0.122 nan 8.190 nan 0.000 0.441 100 I N -2.949 117.396 120.570 -0.375 0.000 3.074 100 I HA 0.730 4.901 4.170 0.001 0.000 0.310 100 I C -1.556 174.337 176.117 -0.373 0.000 1.153 100 I CA -0.842 60.206 61.300 -0.420 0.000 0.993 100 I CB 2.149 39.798 38.000 -0.584 0.000 1.237 100 I HN -0.207 nan 8.210 nan 0.000 0.443 101 D N 2.080 122.277 120.400 -0.337 0.000 2.225 101 D HA 0.566 5.207 4.640 0.001 0.000 0.249 101 D C -1.296 174.830 176.300 -0.291 0.000 1.052 101 D CA 0.394 54.268 54.000 -0.209 0.000 0.909 101 D CB 1.646 42.374 40.800 -0.120 0.000 1.186 101 D HN 0.288 nan 8.370 nan 0.000 0.431 102 F N 0.369 120.305 119.950 -0.024 0.000 2.540 102 F HA 0.238 4.766 4.527 0.001 0.000 0.317 102 F C 0.860 176.673 175.800 0.022 0.000 1.104 102 F CA -0.869 57.133 58.000 0.004 0.000 0.913 102 F CB 1.542 40.544 39.000 0.003 0.000 1.170 102 F HN 0.139 nan 8.300 nan 0.000 0.450 103 S N 2.470 118.342 115.700 0.287 0.000 2.624 103 S HA 0.428 4.899 4.470 0.001 0.000 0.263 103 S C -0.019 174.681 174.600 0.166 0.000 1.287 103 S CA -1.004 57.309 58.200 0.187 0.000 0.990 103 S CB 0.672 63.985 63.200 0.190 0.000 0.950 103 S HN 0.390 nan 8.310 nan 0.000 0.561 104 K N 1.733 122.198 120.400 0.110 0.000 2.336 104 K HA 0.268 4.588 4.320 0.001 0.000 0.262 104 K C -2.302 174.344 176.600 0.077 0.000 0.992 104 K CA -1.816 54.509 56.287 0.062 0.000 0.927 104 K CB -0.500 32.026 32.500 0.043 0.000 0.956 104 K HN 0.549 nan 8.250 nan 0.000 0.495 105 P HA -0.041 nan 4.420 nan 0.000 0.265 105 P C 0.118 177.442 177.300 0.040 0.000 1.193 105 P CA 0.259 63.324 63.100 -0.059 0.000 0.765 105 P CB 0.096 31.696 31.700 -0.168 0.000 0.823 106 F N 0.803 120.803 119.950 0.083 0.000 2.721 106 F HA 0.512 5.039 4.527 0.001 0.000 0.301 106 F C 0.607 176.481 175.800 0.122 0.000 1.096 106 F CA -0.419 57.654 58.000 0.121 0.000 1.308 106 F CB 0.336 39.449 39.000 0.188 0.000 1.086 106 F HN 0.101 nan 8.300 nan 0.000 0.587 107 M N 0.669 120.083 119.600 -0.309 0.000 2.365 107 M HA 0.444 4.924 4.480 0.001 0.000 0.288 107 M C -1.559 174.486 176.300 -0.426 0.000 1.152 107 M CA -0.327 54.807 55.300 -0.277 0.000 0.948 107 M CB 2.178 34.633 32.600 -0.242 0.000 1.729 107 M HN -0.088 nan 8.290 nan 0.000 0.487 108 S N 4.941 120.444 115.700 -0.329 0.000 2.565 108 S HA 0.904 5.375 4.470 0.001 0.000 0.290 108 S C -1.042 173.329 174.600 -0.381 0.000 1.150 108 S CA -0.787 57.211 58.200 -0.336 0.000 1.058 108 S CB 1.506 64.578 63.200 -0.213 0.000 1.032 108 S HN 0.583 nan 8.310 nan 0.000 0.510 109 L N -0.621 120.361 121.223 -0.401 0.000 2.933 109 L HA 1.029 5.369 4.340 0.001 0.000 0.271 109 L C -0.514 176.179 176.870 -0.294 0.000 1.071 109 L CA -0.738 53.891 54.840 -0.352 0.000 0.938 109 L CB 0.900 42.669 42.059 -0.484 0.000 1.534 109 L HN 0.796 nan 8.230 nan 0.000 0.396 110 G N -0.145 108.508 108.800 -0.245 0.000 2.673 110 G HA2 0.591 4.552 3.960 0.001 0.000 0.292 110 G HA3 0.591 4.552 3.960 0.001 0.000 0.292 110 G C -1.344 173.406 174.900 -0.251 0.000 1.450 110 G CA -0.802 44.144 45.100 -0.256 0.000 0.837 110 G HN 0.670 nan 8.290 nan 0.000 0.505 111 I N 1.538 121.893 120.570 -0.357 0.000 2.692 111 I HA 0.342 4.512 4.170 0.001 0.000 0.284 111 I C 0.941 176.926 176.117 -0.219 0.000 1.159 111 I CA 0.395 61.493 61.300 -0.336 0.000 1.423 111 I CB 1.166 38.813 38.000 -0.589 0.000 1.380 111 I HN 0.624 nan 8.210 nan 0.000 0.580 112 S N 6.117 121.740 115.700 -0.129 0.000 2.685 112 S HA 0.714 5.185 4.470 0.001 0.000 0.282 112 S C -0.793 173.780 174.600 -0.044 0.000 1.159 112 S CA -0.975 57.184 58.200 -0.068 0.000 0.833 112 S CB 1.746 64.927 63.200 -0.031 0.000 1.151 112 S HN 0.397 nan 8.310 nan 0.000 0.485 113 I N 1.481 122.038 120.570 -0.021 0.000 2.404 113 I HA 0.428 4.598 4.170 0.001 0.000 0.293 113 I C -0.376 175.752 176.117 0.018 0.000 0.992 113 I CA -0.530 60.759 61.300 -0.019 0.000 1.149 113 I CB 1.769 39.750 38.000 -0.032 0.000 1.315 113 I HN 0.635 nan 8.210 nan 0.000 0.446 114 M N 8.440 128.069 119.600 0.047 0.000 2.227 114 M HA 0.634 5.114 4.480 0.001 0.000 0.335 114 M C -1.200 175.149 176.300 0.081 0.000 1.053 114 M CA -0.535 54.822 55.300 0.096 0.000 0.973 114 M CB 1.460 34.170 32.600 0.184 0.000 1.623 114 M HN 0.633 nan 8.290 nan 0.000 0.434 115 I N 1.057 121.666 120.570 0.065 0.000 3.002 115 I HA 0.658 4.829 4.170 0.001 0.000 0.310 115 I C -1.071 175.084 176.117 0.063 0.000 1.087 115 I CA -1.204 60.128 61.300 0.053 0.000 1.017 115 I CB 1.825 39.842 38.000 0.027 0.000 1.226 115 I HN 0.593 nan 8.210 nan 0.000 0.443 116 K N 3.055 123.493 120.400 0.064 0.000 2.322 116 K HA 0.261 4.581 4.320 0.001 0.000 0.283 116 K C -0.489 176.137 176.600 0.043 0.000 1.042 116 K CA -0.033 56.289 56.287 0.058 0.000 0.958 116 K CB 0.694 33.232 32.500 0.063 0.000 0.984 116 K HN 0.572 nan 8.250 nan 0.000 0.473 117 K N 2.510 122.932 120.400 0.037 0.000 2.530 117 K HA 0.027 4.347 4.320 0.001 0.000 0.280 117 K C 0.763 177.378 176.600 0.025 0.000 1.004 117 K CA 1.364 57.668 56.287 0.029 0.000 1.071 117 K CB 0.092 32.607 32.500 0.025 0.000 0.876 117 K HN 0.936 nan 8.250 nan 0.000 0.487 118 G N 2.146 110.959 108.800 0.021 0.000 2.213 118 G HA2 -0.240 3.720 3.960 0.001 0.000 0.226 118 G HA3 -0.240 3.720 3.960 0.001 0.000 0.226 118 G C 0.200 175.110 174.900 0.017 0.000 0.992 118 G CA -0.049 45.062 45.100 0.018 0.000 0.632 118 G HN 0.581 nan 8.290 nan 0.000 0.511 119 T N 4.174 118.740 114.554 0.020 0.000 2.853 119 T HA 0.441 4.791 4.350 0.001 0.000 0.298 119 T C -1.556 173.149 174.700 0.008 0.000 0.978 119 T CA 0.284 62.394 62.100 0.017 0.000 1.152 119 T CB 1.570 70.451 68.868 0.021 0.000 0.914 119 T HN 0.245 nan 8.240 nan 0.000 0.539 120 P HA 0.285 nan 4.420 nan 0.000 0.230 120 P C -0.928 176.365 177.300 -0.011 0.000 1.791 120 P CA -0.080 63.019 63.100 -0.002 0.000 1.020 120 P CB -0.232 31.468 31.700 -0.001 0.000 1.977 121 I N 1.540 122.102 120.570 -0.014 0.000 2.571 121 I HA 0.208 4.379 4.170 0.001 0.000 0.289 121 I C 0.842 176.945 176.117 -0.023 0.000 1.115 121 I CA -0.572 60.710 61.300 -0.029 0.000 1.045 121 I CB 2.441 40.413 38.000 -0.045 0.000 1.238 121 I HN 0.093 nan 8.210 nan 0.000 0.424 122 E N 2.946 123.132 120.200 -0.025 0.000 2.572 122 E HA 0.148 4.498 4.350 0.001 0.000 0.220 122 E C 0.088 176.678 176.600 -0.016 0.000 0.945 122 E CA 0.023 56.414 56.400 -0.016 0.000 1.070 122 E CB 1.129 30.822 29.700 -0.011 0.000 1.090 122 E HN 0.679 nan 8.360 nan 0.000 0.506 123 S N -1.125 114.559 115.700 -0.026 0.000 2.643 123 S HA 0.592 5.063 4.470 0.001 0.000 0.270 123 S C 0.634 175.216 174.600 -0.031 0.000 1.166 123 S CA -0.350 57.841 58.200 -0.014 0.000 0.815 123 S CB 1.170 64.369 63.200 -0.001 0.000 1.139 123 S HN -0.032 nan 8.310 nan 0.000 0.472 124 A N 0.589 123.423 122.820 0.022 0.000 1.930 124 A HA -0.009 4.311 4.320 0.001 0.000 0.217 124 A C 1.941 179.524 177.584 -0.002 0.000 1.175 124 A CA 1.849 53.914 52.037 0.046 0.000 0.627 124 A CB -1.211 17.959 19.000 0.284 0.000 0.815 124 A HN 0.949 nan 8.150 nan 0.000 0.443 125 E N -0.147 120.057 120.200 0.007 0.000 2.085 125 E HA -0.260 4.090 4.350 0.001 0.000 0.194 125 E C 1.322 177.895 176.600 -0.046 0.000 0.994 125 E CA 1.454 57.842 56.400 -0.021 0.000 0.801 125 E CB -0.143 29.543 29.700 -0.023 0.000 0.743 125 E HN 0.530 nan 8.360 nan 0.000 0.453 126 D N 0.503 120.870 120.400 -0.054 0.000 2.104 126 D HA -0.184 4.457 4.640 0.001 0.000 0.194 126 D C 2.107 178.343 176.300 -0.106 0.000 0.994 126 D CA 0.914 54.875 54.000 -0.065 0.000 0.830 126 D CB -0.304 40.462 40.800 -0.058 0.000 0.959 126 D HN 0.249 nan 8.370 nan 0.000 0.452 127 L N 0.865 121.973 121.223 -0.191 0.000 2.046 127 L HA -0.186 4.155 4.340 0.001 0.000 0.208 127 L C 2.569 179.283 176.870 -0.261 0.000 1.077 127 L CA 1.480 56.100 54.840 -0.366 0.000 0.747 127 L CB -0.566 41.002 42.059 -0.819 0.000 0.896 127 L HN 0.099 nan 8.230 nan 0.000 0.432 128 S N -0.407 115.195 115.700 -0.163 0.000 2.419 128 S HA -0.184 4.287 4.470 0.001 0.000 0.233 128 S C 1.696 176.294 174.600 -0.003 0.000 1.016 128 S CA 0.873 59.070 58.200 -0.006 0.000 0.974 128 S CB -0.289 62.937 63.200 0.042 0.000 0.786 128 S HN 0.401 nan 8.310 nan 0.000 0.492 129 K N 1.100 121.482 120.400 -0.029 0.000 2.458 129 K HA 0.154 4.475 4.320 0.001 0.000 0.194 129 K C 0.208 176.792 176.600 -0.027 0.000 1.024 129 K CA -0.011 56.264 56.287 -0.021 0.000 1.108 129 K CB 0.138 32.625 32.500 -0.021 0.000 0.846 129 K HN 0.718 nan 8.250 nan 0.000 0.518 130 Q N -1.785 117.991 119.800 -0.039 0.000 2.553 130 Q HA 0.260 4.600 4.340 0.001 0.000 0.293 130 Q C 0.237 176.192 176.000 -0.075 0.000 1.038 130 Q CA -0.883 54.895 55.803 -0.041 0.000 0.777 130 Q CB 1.212 29.931 28.738 -0.031 0.000 1.487 130 Q HN -0.025 nan 8.270 nan 0.000 0.426 131 T N -4.130 110.385 114.554 -0.064 0.000 2.986 131 T HA 0.144 4.494 4.350 0.001 0.000 0.264 131 T C 1.093 175.771 174.700 -0.035 0.000 0.964 131 T CA 0.503 62.547 62.100 -0.093 0.000 0.895 131 T CB 0.088 68.928 68.868 -0.047 0.000 1.163 131 T HN 0.532 nan 8.240 nan 0.000 0.517 132 E N 2.111 122.305 120.200 -0.011 0.000 2.085 132 E HA 0.015 4.365 4.350 0.001 0.000 0.194 132 E C 0.219 176.837 176.600 0.029 0.000 0.994 132 E CA 0.935 57.342 56.400 0.011 0.000 0.801 132 E CB -0.446 29.260 29.700 0.010 0.000 0.743 132 E HN 0.713 nan 8.360 nan 0.000 0.453 133 I N 1.281 121.870 120.570 0.032 0.000 2.312 133 I HA 0.334 4.505 4.170 0.001 0.000 0.290 133 I C 0.047 176.225 176.117 0.102 0.000 1.008 133 I CA -0.767 60.574 61.300 0.067 0.000 1.226 133 I CB 1.366 39.398 38.000 0.053 0.000 1.371 133 I HN 0.076 nan 8.210 nan 0.000 0.468 134 A N 7.059 129.958 122.820 0.132 0.000 2.332 134 A HA 0.685 5.005 4.320 0.001 0.000 0.258 134 A C -0.895 176.750 177.584 0.103 0.000 1.087 134 A CA -0.000 52.124 52.037 0.145 0.000 0.802 134 A CB 0.412 19.563 19.000 0.252 0.000 1.042 134 A HN 0.720 nan 8.150 nan 0.000 0.489 135 Y N -2.077 118.236 120.300 0.022 0.000 2.552 135 Y HA 0.730 5.281 4.550 0.001 0.000 0.337 135 Y C -0.043 175.789 175.900 -0.114 0.000 1.094 135 Y CA -0.495 57.442 58.100 -0.272 0.000 1.028 135 Y CB 0.729 39.058 38.460 -0.218 0.000 1.321 135 Y HN 1.088 nan 8.280 nan 0.000 0.456 136 G N 0.195 108.983 108.800 -0.020 0.000 2.749 136 G HA2 0.669 4.630 3.960 0.001 0.000 0.300 136 G HA3 0.669 4.630 3.960 0.001 0.000 0.300 136 G C -1.228 173.761 174.900 0.149 0.000 1.352 136 G CA -0.418 44.678 45.100 -0.007 0.000 0.789 136 G HN 1.179 nan 8.290 nan 0.000 0.509 137 T N -2.633 112.093 114.554 0.287 0.000 2.742 137 T HA 0.671 5.022 4.350 0.001 0.000 0.282 137 T C -0.501 174.558 174.700 0.599 0.000 1.025 137 T CA -0.645 61.643 62.100 0.313 0.000 1.020 137 T CB 1.397 70.483 68.868 0.363 0.000 1.317 137 T HN 0.843 nan 8.240 nan 0.000 0.538 138 L N 2.045 123.533 121.223 0.441 0.000 2.467 138 L HA 0.276 4.616 4.340 0.001 0.000 0.270 138 L C 1.033 178.129 176.870 0.376 0.000 1.205 138 L CA 0.252 55.353 54.840 0.434 0.000 0.828 138 L CB 0.246 42.487 42.059 0.303 0.000 1.101 138 L HN 0.902 nan 8.230 nan 0.000 0.479 139 D N 0.342 120.916 120.400 0.290 0.000 2.352 139 D HA 0.071 4.711 4.640 0.001 0.000 0.232 139 D C 0.235 176.559 176.300 0.040 0.000 1.055 139 D CA 0.443 54.515 54.000 0.120 0.000 0.891 139 D CB 0.083 40.954 40.800 0.118 0.000 0.897 139 D HN 0.325 nan 8.370 nan 0.000 0.529 140 S N -2.043 113.722 115.700 0.107 0.000 2.615 140 S HA 0.608 5.079 4.470 0.001 0.000 0.268 140 S C -0.536 174.132 174.600 0.112 0.000 1.146 140 S CA -0.075 58.179 58.200 0.091 0.000 0.818 140 S CB 1.012 64.278 63.200 0.109 0.000 1.111 140 S HN 0.916 nan 8.310 nan 0.000 0.465 141 G N 1.317 110.173 108.800 0.094 0.000 2.592 141 G HA2 -0.036 3.924 3.960 0.001 0.000 0.684 141 G HA3 -0.036 3.924 3.960 0.001 0.000 0.684 141 G C 0.666 175.578 174.900 0.019 0.000 1.291 141 G CA 0.553 45.682 45.100 0.048 0.000 0.891 141 G HN 1.918 nan 8.290 nan 0.000 0.544 142 S N -1.513 114.173 115.700 -0.024 0.000 2.419 142 S HA -0.090 4.381 4.470 0.001 0.000 0.233 142 S C 2.137 176.739 174.600 0.004 0.000 1.016 142 S CA 2.551 60.743 58.200 -0.013 0.000 0.974 142 S CB -0.359 62.816 63.200 -0.042 0.000 0.786 142 S HN 1.112 nan 8.310 nan 0.000 0.492 143 T N 2.061 116.619 114.554 0.007 0.000 2.770 143 T HA 0.038 4.389 4.350 0.001 0.000 0.263 143 T C 1.748 176.602 174.700 0.256 0.000 1.039 143 T CA 1.365 63.505 62.100 0.067 0.000 1.142 143 T CB -0.255 68.642 68.868 0.048 0.000 0.868 143 T HN 0.550 nan 8.240 nan 0.000 0.435 144 K N 1.122 121.654 120.400 0.220 0.000 2.057 144 K HA -0.141 4.179 4.320 0.001 0.000 0.207 144 K C 2.140 178.759 176.600 0.031 0.000 1.049 144 K CA 1.464 57.902 56.287 0.251 0.000 0.931 144 K CB -0.028 32.568 32.500 0.160 0.000 0.714 144 K HN 0.383 nan 8.250 nan 0.000 0.440 145 E N -0.295 119.893 120.200 -0.020 0.000 2.110 145 E HA -0.192 4.159 4.350 0.001 0.000 0.193 145 E C 1.764 178.275 176.600 -0.149 0.000 0.988 145 E CA 1.129 57.454 56.400 -0.125 0.000 0.804 145 E CB -0.203 29.462 29.700 -0.058 0.000 0.745 145 E HN 0.326 nan 8.360 nan 0.000 0.458 146 F N 0.622 120.437 119.950 -0.225 0.000 2.095 146 F HA -0.257 4.271 4.527 0.001 0.000 0.298 146 F C 1.725 177.275 175.800 -0.417 0.000 1.104 146 F CA 1.542 59.332 58.000 -0.351 0.000 1.232 146 F CB -0.211 38.494 39.000 -0.491 0.000 0.987 146 F HN -0.080 nan 8.300 nan 0.000 0.475 147 F N 0.397 120.295 119.950 -0.086 0.000 2.186 147 F HA -0.037 4.491 4.527 0.001 0.000 0.299 147 F C 2.700 178.129 175.800 -0.618 0.000 1.090 147 F CA 1.619 59.534 58.000 -0.141 0.000 1.307 147 F CB -0.858 38.307 39.000 0.275 0.000 1.019 147 F HN -0.131 nan 8.300 nan 0.000 0.489 148 R N 0.351 120.248 120.500 -1.005 0.000 2.096 148 R HA -0.114 4.227 4.340 0.001 0.000 0.235 148 R C 1.842 177.730 176.300 -0.686 0.000 1.127 148 R CA 1.226 56.380 56.100 -1.576 0.000 0.968 148 R CB 0.048 29.631 30.300 -1.194 0.000 0.861 148 R HN 0.049 nan 8.270 nan 0.000 0.440 149 R N -0.037 120.186 120.500 -0.462 0.000 2.312 149 R HA 0.133 4.474 4.340 0.001 0.000 0.205 149 R C 0.653 176.788 176.300 -0.275 0.000 0.904 149 R CA 0.066 55.989 56.100 -0.296 0.000 1.052 149 R CB -0.046 30.111 30.300 -0.238 0.000 1.014 149 R HN 0.009 nan 8.270 nan 0.000 0.503 150 S N 2.048 117.532 115.700 -0.361 0.000 2.549 150 S HA 0.021 4.491 4.470 0.001 0.000 0.286 150 S C 1.051 175.590 174.600 -0.102 0.000 1.314 150 S CA -0.165 57.850 58.200 -0.308 0.000 1.062 150 S CB 0.608 63.566 63.200 -0.403 0.000 0.865 150 S HN 0.384 nan 8.310 nan 0.000 0.498 151 K N 4.153 124.508 120.400 -0.076 0.000 2.358 151 K HA 0.310 4.631 4.320 0.001 0.000 0.200 151 K C -0.072 176.521 176.600 -0.013 0.000 1.030 151 K CA -0.187 56.085 56.287 -0.025 0.000 1.097 151 K CB -0.022 32.460 32.500 -0.031 0.000 0.862 151 K HN 0.507 nan 8.250 nan 0.000 0.534 152 I N 2.386 122.949 120.570 -0.011 0.000 2.452 152 I HA 0.021 4.192 4.170 0.001 0.000 0.287 152 I C 1.592 177.663 176.117 -0.076 0.000 1.079 152 I CA -0.429 60.835 61.300 -0.059 0.000 1.387 152 I CB 1.282 39.231 38.000 -0.084 0.000 1.404 152 I HN 0.225 nan 8.210 nan 0.000 0.522 153 A N 6.455 129.225 122.820 -0.084 0.000 1.894 153 A HA -0.240 4.080 4.320 0.001 0.000 0.220 153 A C 2.285 179.840 177.584 -0.048 0.000 1.237 153 A CA 2.604 54.611 52.037 -0.049 0.000 0.660 153 A CB -0.925 18.041 19.000 -0.057 0.000 0.835 153 A HN 0.675 nan 8.150 nan 0.000 0.461 154 V N -1.156 118.649 119.914 -0.181 0.000 2.332 154 V HA -0.212 3.908 4.120 0.001 0.000 0.248 154 V C 2.272 178.409 176.094 0.072 0.000 1.055 154 V CA 2.631 64.842 62.300 -0.147 0.000 1.038 154 V CB -0.742 30.886 31.823 -0.326 0.000 0.651 154 V HN 0.507 nan 8.190 nan 0.000 0.450 155 F N 0.737 120.814 119.950 0.212 0.000 2.259 155 F HA 0.008 4.535 4.527 0.001 0.000 0.298 155 F C 2.359 178.391 175.800 0.386 0.000 1.088 155 F CA 1.187 59.407 58.000 0.366 0.000 1.358 155 F CB -1.165 37.929 39.000 0.158 0.000 1.040 155 F HN 0.318 nan 8.300 nan 0.000 0.505 156 D N 0.975 121.596 120.400 0.368 0.000 2.097 156 D HA -0.211 4.429 4.640 0.001 0.000 0.195 156 D C 2.170 178.676 176.300 0.343 0.000 0.989 156 D CA 1.243 55.437 54.000 0.322 0.000 0.827 156 D CB -0.089 40.818 40.800 0.178 0.000 0.966 156 D HN 0.278 nan 8.370 nan 0.000 0.456 157 K N -0.360 120.199 120.400 0.265 0.000 2.057 157 K HA -0.130 4.190 4.320 0.001 0.000 0.207 157 K C 2.496 179.288 176.600 0.319 0.000 1.049 157 K CA 1.117 57.542 56.287 0.231 0.000 0.931 157 K CB -0.040 32.554 32.500 0.158 0.000 0.714 157 K HN 0.156 nan 8.250 nan 0.000 0.440 158 M N -0.459 119.394 119.600 0.422 0.000 2.132 158 M HA -0.189 4.292 4.480 0.001 0.000 0.263 158 M C 2.087 178.674 176.300 0.478 0.000 1.065 158 M CA 1.532 57.142 55.300 0.517 0.000 1.122 158 M CB -0.445 32.468 32.600 0.523 0.000 1.365 158 M HN 0.417 nan 8.290 nan 0.000 0.411 159 W N 1.157 122.655 121.300 0.329 0.000 2.358 159 W HA -0.186 4.474 4.660 0.001 0.000 0.303 159 W C 1.698 178.323 176.519 0.178 0.000 1.208 159 W CA 1.760 59.261 57.345 0.260 0.000 1.274 159 W CB -0.335 29.310 29.460 0.308 0.000 1.138 159 W HN 0.162 nan 8.180 nan 0.000 0.515 160 T N 0.457 115.076 114.554 0.107 0.000 2.720 160 T HA -0.331 4.020 4.350 0.001 0.000 0.268 160 T C 1.349 175.972 174.700 -0.128 0.000 1.037 160 T CA 2.180 64.251 62.100 -0.048 0.000 1.144 160 T CB -0.954 67.971 68.868 0.095 0.000 0.864 160 T HN 0.440 nan 8.240 nan 0.000 0.444 161 Y N 1.415 121.650 120.300 -0.110 0.000 2.163 161 Y HA -0.075 4.476 4.550 0.001 0.000 0.288 161 Y C 2.326 178.044 175.900 -0.303 0.000 1.136 161 Y CA 1.266 59.264 58.100 -0.171 0.000 1.147 161 Y CB -0.432 37.950 38.460 -0.130 0.000 0.987 161 Y HN 0.084 nan 8.280 nan 0.000 0.509 162 M N 0.226 119.385 119.600 -0.735 0.000 2.080 162 M HA -0.239 4.242 4.480 0.001 0.000 0.260 162 M C 2.493 178.364 176.300 -0.716 0.000 1.068 162 M CA 2.139 56.901 55.300 -0.897 0.000 1.109 162 M CB -0.519 31.799 32.600 -0.469 0.000 1.342 162 M HN 0.252 nan 8.290 nan 0.000 0.405 163 R N 0.434 120.486 120.500 -0.747 0.000 2.127 163 R HA -0.141 4.199 4.340 0.001 0.000 0.238 163 R C 1.908 178.009 176.300 -0.332 0.000 1.134 163 R CA 1.899 57.646 56.100 -0.589 0.000 0.975 163 R CB -0.050 29.697 30.300 -0.923 0.000 0.865 163 R HN 0.473 nan 8.270 nan 0.000 0.447 164 S N -1.197 114.277 115.700 -0.377 0.000 2.539 164 S HA 0.333 4.804 4.470 0.001 0.000 0.221 164 S C 0.474 174.900 174.600 -0.291 0.000 0.987 164 S CA -0.155 57.889 58.200 -0.260 0.000 0.929 164 S CB 0.675 63.759 63.200 -0.193 0.000 0.832 164 S HN 0.345 nan 8.310 nan 0.000 0.492 165 A N 1.964 124.495 122.820 -0.482 0.000 2.531 165 A HA 0.458 4.779 4.320 0.001 0.000 0.236 165 A C 0.263 177.692 177.584 -0.259 0.000 1.062 165 A CA 0.203 51.951 52.037 -0.481 0.000 0.760 165 A CB 0.147 18.641 19.000 -0.842 0.000 0.995 165 A HN 0.416 nan 8.150 nan 0.000 0.501 166 E N 2.234 122.336 120.200 -0.163 0.000 2.263 166 E HA 0.417 4.768 4.350 0.001 0.000 0.268 166 E C -2.242 174.317 176.600 -0.067 0.000 0.884 166 E CA -1.245 55.096 56.400 -0.098 0.000 0.766 166 E CB 1.529 31.187 29.700 -0.071 0.000 1.196 166 E HN 0.760 nan 8.360 nan 0.000 0.416 167 P HA 0.100 nan 4.420 nan 0.000 0.274 167 P C 0.127 177.373 177.300 -0.090 0.000 1.260 167 P CA -0.463 62.599 63.100 -0.062 0.000 0.793 167 P CB 0.611 32.280 31.700 -0.051 0.000 1.048 168 S N -0.664 114.998 115.700 -0.064 0.000 2.558 168 S HA 0.021 4.492 4.470 0.001 0.000 0.293 168 S C 1.103 175.629 174.600 -0.123 0.000 1.292 168 S CA -0.235 57.929 58.200 -0.060 0.000 1.063 168 S CB -0.208 63.026 63.200 0.057 0.000 0.831 168 S HN 0.351 nan 8.310 nan 0.000 0.499 169 V N 3.062 122.804 119.914 -0.287 0.000 3.621 169 V HA 0.463 4.583 4.120 0.001 0.000 0.285 169 V C -0.013 175.960 176.094 -0.202 0.000 1.346 169 V CA -0.247 61.917 62.300 -0.226 0.000 1.104 169 V CB -1.081 30.546 31.823 -0.327 0.000 0.913 169 V HN 0.602 nan 8.190 nan 0.000 0.432 170 F N 1.668 121.683 119.950 0.108 0.000 2.379 170 F HA 0.726 5.254 4.527 0.001 0.000 0.332 170 F C 0.310 176.185 175.800 0.126 0.000 1.096 170 F CA -0.789 57.308 58.000 0.162 0.000 1.105 170 F CB 1.685 40.760 39.000 0.125 0.000 1.189 170 F HN 0.045 nan 8.300 nan 0.000 0.515 171 V N 0.598 120.734 119.914 0.370 0.000 3.046 171 V HA 0.595 4.716 4.120 0.001 0.000 0.316 171 V C 0.491 176.708 176.094 0.205 0.000 1.104 171 V CA -1.114 61.306 62.300 0.201 0.000 1.006 171 V CB 2.090 33.966 31.823 0.088 0.000 1.058 171 V HN 0.774 nan 8.190 nan 0.000 0.440 172 R N 0.816 121.394 120.500 0.129 0.000 2.127 172 R HA 0.206 4.546 4.340 0.001 0.000 0.217 172 R C 0.702 177.084 176.300 0.136 0.000 1.074 172 R CA 1.328 57.501 56.100 0.120 0.000 0.991 172 R CB -0.036 30.310 30.300 0.077 0.000 0.895 172 R HN 0.987 nan 8.270 nan 0.000 0.450 173 T N -4.779 109.850 114.554 0.124 0.000 2.864 173 T HA 0.221 4.572 4.350 0.001 0.000 0.299 173 T C 0.785 175.572 174.700 0.144 0.000 1.166 173 T CA -0.848 61.336 62.100 0.140 0.000 1.007 173 T CB 1.971 70.896 68.868 0.095 0.000 1.219 173 T HN -0.193 nan 8.240 nan 0.000 0.506 174 T N 1.218 115.887 114.554 0.191 0.000 2.746 174 T HA -0.046 4.304 4.350 0.001 0.000 0.267 174 T C 2.398 177.148 174.700 0.084 0.000 1.039 174 T CA 1.745 63.974 62.100 0.215 0.000 1.142 174 T CB -0.872 68.153 68.868 0.262 0.000 0.866 174 T HN 0.860 nan 8.240 nan 0.000 0.444 175 A N 1.269 124.137 122.820 0.079 0.000 1.948 175 A HA -0.200 4.121 4.320 0.001 0.000 0.220 175 A C 2.207 179.782 177.584 -0.016 0.000 1.177 175 A CA 2.018 54.081 52.037 0.043 0.000 0.636 175 A CB -0.593 18.436 19.000 0.050 0.000 0.815 175 A HN 0.625 nan 8.150 nan 0.000 0.449 176 E N -0.793 119.386 120.200 -0.034 0.000 2.072 176 E HA -0.077 4.274 4.350 0.001 0.000 0.190 176 E C 2.108 178.595 176.600 -0.189 0.000 0.982 176 E CA 0.813 57.165 56.400 -0.079 0.000 0.803 176 E CB -0.364 29.309 29.700 -0.045 0.000 0.755 176 E HN 0.531 nan 8.360 nan 0.000 0.453 177 G N 0.543 109.132 108.800 -0.352 0.000 2.418 177 G HA2 -0.222 3.739 3.960 0.001 0.000 0.217 177 G HA3 -0.222 3.739 3.960 0.001 0.000 0.217 177 G C 1.634 176.279 174.900 -0.424 0.000 1.158 177 G CA 0.909 45.528 45.100 -0.801 0.000 0.771 177 G HN 0.209 nan 8.290 nan 0.000 0.545 178 V N 1.561 121.343 119.914 -0.220 0.000 2.295 178 V HA -0.120 4.001 4.120 0.001 0.000 0.246 178 V C 3.331 179.411 176.094 -0.023 0.000 1.049 178 V CA 1.977 64.255 62.300 -0.037 0.000 1.024 178 V CB -0.897 30.940 31.823 0.024 0.000 0.648 178 V HN 0.468 nan 8.190 nan 0.000 0.447 179 A N -0.030 122.761 122.820 -0.050 0.000 1.908 179 A HA -0.280 4.041 4.320 0.001 0.000 0.218 179 A C 2.401 179.954 177.584 -0.052 0.000 1.181 179 A CA 2.205 54.219 52.037 -0.039 0.000 0.627 179 A CB -0.577 18.396 19.000 -0.046 0.000 0.818 179 A HN 0.492 nan 8.150 nan 0.000 0.445 180 R N -0.583 119.853 120.500 -0.106 0.000 2.075 180 R HA -0.078 4.263 4.340 0.001 0.000 0.232 180 R C 1.955 178.263 176.300 0.015 0.000 1.126 180 R CA 1.621 57.622 56.100 -0.165 0.000 0.963 180 R CB -0.372 29.652 30.300 -0.461 0.000 0.858 180 R HN 0.309 nan 8.270 nan 0.000 0.435 181 V N 0.894 120.902 119.914 0.156 0.000 2.295 181 V HA -0.241 3.880 4.120 0.001 0.000 0.246 181 V C 2.337 178.503 176.094 0.119 0.000 1.049 181 V CA 1.991 64.432 62.300 0.235 0.000 1.024 181 V CB -0.474 31.471 31.823 0.204 0.000 0.648 181 V HN 0.376 nan 8.190 nan 0.000 0.447 182 R N -0.010 120.530 120.500 0.067 0.000 2.120 182 R HA -0.098 4.242 4.340 0.001 0.000 0.234 182 R C 2.073 178.392 176.300 0.031 0.000 1.123 182 R CA 1.149 57.274 56.100 0.043 0.000 0.975 182 R CB -0.175 30.141 30.300 0.025 0.000 0.866 182 R HN 0.490 nan 8.270 nan 0.000 0.446 183 K N -0.535 119.876 120.400 0.018 0.000 2.374 183 K HA 0.150 4.470 4.320 0.001 0.000 0.196 183 K C 0.906 177.513 176.600 0.012 0.000 1.023 183 K CA 0.154 56.444 56.287 0.006 0.000 1.103 183 K CB 0.844 33.334 32.500 -0.016 0.000 0.848 183 K HN -0.069 nan 8.250 nan 0.000 0.528 184 S N 1.218 116.940 115.700 0.037 0.000 2.634 184 S HA 0.081 4.552 4.470 0.001 0.000 0.221 184 S C -0.207 174.430 174.600 0.061 0.000 0.952 184 S CA -0.067 58.164 58.200 0.053 0.000 0.930 184 S CB -0.071 63.190 63.200 0.102 0.000 0.780 184 S HN 0.235 nan 8.310 nan 0.000 0.498 185 K N 0.671 121.101 120.400 0.049 0.000 3.012 185 K HA -0.234 4.086 4.320 0.001 0.000 0.259 185 K C 0.854 177.484 176.600 0.051 0.000 0.989 185 K CA 0.296 56.608 56.287 0.043 0.000 0.728 185 K CB -2.309 30.210 32.500 0.031 0.000 1.260 185 K HN 0.603 nan 8.250 nan 0.000 0.480 186 G N -0.124 108.717 108.800 0.067 0.000 2.179 186 G HA2 -0.317 3.644 3.960 0.001 0.000 0.260 186 G HA3 -0.317 3.644 3.960 0.001 0.000 0.260 186 G C 0.527 175.474 174.900 0.078 0.000 0.977 186 G CA 0.510 45.650 45.100 0.066 0.000 0.641 186 G HN 0.235 nan 8.290 nan 0.000 0.533 187 K N -0.730 119.731 120.400 0.101 0.000 2.410 187 K HA 0.322 4.643 4.320 0.001 0.000 0.200 187 K C -0.254 176.466 176.600 0.199 0.000 1.023 187 K CA -0.198 56.158 56.287 0.115 0.000 1.149 187 K CB 0.311 32.865 32.500 0.090 0.000 0.859 187 K HN 0.584 nan 8.250 nan 0.000 0.514 188 Y N 0.063 120.399 120.300 0.061 0.000 2.401 188 Y HA 0.477 5.027 4.550 0.001 0.000 0.330 188 Y C -1.562 174.407 175.900 0.115 0.000 1.071 188 Y CA -1.299 56.853 58.100 0.086 0.000 1.049 188 Y CB 1.525 40.020 38.460 0.058 0.000 1.239 188 Y HN -0.013 nan 8.280 nan 0.000 0.437 189 A N 4.956 127.520 122.820 -0.426 0.000 2.355 189 A HA 0.674 4.994 4.320 0.001 0.000 0.324 189 A C -2.425 174.901 177.584 -0.431 0.000 1.117 189 A CA -0.576 51.309 52.037 -0.254 0.000 0.785 189 A CB 0.923 19.852 19.000 -0.119 0.000 1.254 189 A HN 0.688 nan 8.150 nan 0.000 0.453 190 Y N 1.611 121.757 120.300 -0.256 0.000 2.364 190 Y HA 0.617 5.167 4.550 0.001 0.000 0.340 190 Y C -0.991 174.903 175.900 -0.010 0.000 0.975 190 Y CA -1.175 56.854 58.100 -0.117 0.000 1.089 190 Y CB 1.462 39.979 38.460 0.094 0.000 1.192 190 Y HN 0.563 nan 8.280 nan 0.000 0.454 191 L N 8.004 128.975 121.223 -0.420 0.000 2.265 191 L HA 0.595 4.935 4.340 0.001 0.000 0.289 191 L C -0.606 175.950 176.870 -0.523 0.000 1.033 191 L CA -0.424 54.233 54.840 -0.304 0.000 0.814 191 L CB 0.644 42.645 42.059 -0.097 0.000 1.203 191 L HN 0.675 nan 8.230 nan 0.000 0.423 192 L N -0.128 120.908 121.223 -0.312 0.000 2.654 192 L HA 0.622 4.963 4.340 0.001 0.000 0.257 192 L C -0.950 175.873 176.870 -0.078 0.000 1.093 192 L CA -1.128 53.581 54.840 -0.218 0.000 0.903 192 L CB 1.845 43.813 42.059 -0.150 0.000 1.520 192 L HN 0.340 nan 8.230 nan 0.000 0.402 193 E N 0.718 120.908 120.200 -0.016 0.000 2.360 193 E HA 0.089 4.439 4.350 0.001 0.000 0.269 193 E C 0.897 177.534 176.600 0.062 0.000 1.022 193 E CA 0.420 56.818 56.400 -0.004 0.000 0.887 193 E CB 1.392 31.121 29.700 0.049 0.000 0.990 193 E HN 0.745 nan 8.360 nan 0.000 0.426 194 S N 2.029 117.733 115.700 0.008 0.000 2.392 194 S HA -0.287 4.183 4.470 0.001 0.000 0.232 194 S C 1.951 176.648 174.600 0.162 0.000 1.041 194 S CA 2.011 60.242 58.200 0.051 0.000 1.026 194 S CB -0.917 62.272 63.200 -0.018 0.000 0.845 194 S HN 0.730 nan 8.310 nan 0.000 0.465 195 T N 0.550 115.220 114.554 0.194 0.000 2.652 195 T HA -0.077 4.273 4.350 0.001 0.000 0.267 195 T C 1.761 176.834 174.700 0.622 0.000 1.039 195 T CA 1.659 63.999 62.100 0.400 0.000 1.153 195 T CB -0.628 68.516 68.868 0.459 0.000 0.863 195 T HN 0.309 nan 8.240 nan 0.000 0.428 196 M N 1.944 121.831 119.600 0.478 0.000 2.175 196 M HA 0.090 4.570 4.480 0.001 0.000 0.264 196 M C 2.308 178.824 176.300 0.361 0.000 1.063 196 M CA 0.988 56.538 55.300 0.416 0.000 1.119 196 M CB -1.007 31.805 32.600 0.354 0.000 1.377 196 M HN 0.213 nan 8.290 nan 0.000 0.415 197 N N 0.605 119.480 118.700 0.291 0.000 2.069 197 N HA -0.178 4.562 4.740 0.001 0.000 0.191 197 N C 1.516 177.171 175.510 0.243 0.000 1.031 197 N CA 1.653 54.841 53.050 0.230 0.000 0.852 197 N CB -0.074 38.512 38.487 0.165 0.000 1.018 197 N HN 0.488 nan 8.380 nan 0.000 0.423 198 E N -1.209 119.183 120.200 0.320 0.000 2.110 198 E HA -0.216 4.134 4.350 0.001 0.000 0.193 198 E C 1.723 178.559 176.600 0.394 0.000 0.988 198 E CA 0.946 57.575 56.400 0.383 0.000 0.804 198 E CB -0.276 29.705 29.700 0.468 0.000 0.745 198 E HN 0.495 nan 8.360 nan 0.000 0.458 199 Y N 1.410 121.835 120.300 0.209 0.000 2.163 199 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 199 Y C 1.908 177.763 175.900 -0.074 0.000 1.136 199 Y CA 1.401 59.374 58.100 -0.213 0.000 1.147 199 Y CB -0.236 37.847 38.460 -0.628 0.000 0.987 199 Y HN -0.083 nan 8.280 nan 0.000 0.509 200 I N 0.531 121.001 120.570 -0.166 0.000 2.361 200 I HA -0.267 3.903 4.170 0.001 0.000 0.251 200 I C 2.402 178.443 176.117 -0.127 0.000 1.133 200 I CA 1.822 62.994 61.300 -0.214 0.000 1.413 200 I CB -0.479 37.537 38.000 0.026 0.000 1.073 200 I HN 0.332 nan 8.210 nan 0.000 0.424 201 E N 0.696 120.890 120.200 -0.009 0.000 2.333 201 E HA -0.211 4.140 4.350 0.001 0.000 0.198 201 E C 1.298 177.904 176.600 0.009 0.000 1.007 201 E CA 0.809 57.228 56.400 0.032 0.000 0.845 201 E CB 0.269 30.028 29.700 0.099 0.000 0.766 201 E HN 0.404 nan 8.360 nan 0.000 0.507 202 Q N 0.432 120.206 119.800 -0.043 0.000 2.189 202 Q HA 0.166 4.506 4.340 0.001 0.000 0.221 202 Q C -0.479 175.442 176.000 -0.132 0.000 0.848 202 Q CA 0.076 55.861 55.803 -0.030 0.000 1.007 202 Q CB 0.765 29.541 28.738 0.064 0.000 1.116 202 Q HN 0.031 nan 8.270 nan 0.000 0.481 203 R N 0.563 120.950 120.500 -0.189 0.000 2.637 203 R HA 0.428 4.768 4.340 0.001 0.000 0.291 203 R C 0.057 176.301 176.300 -0.093 0.000 0.963 203 R CA -0.662 55.322 56.100 -0.194 0.000 0.901 203 R CB 1.598 31.701 30.300 -0.328 0.000 1.160 203 R HN -0.015 nan 8.270 nan 0.000 0.457 204 K N 2.658 123.022 120.400 -0.060 0.000 2.380 204 K HA 0.074 4.394 4.320 0.001 0.000 0.267 204 K C -1.403 175.181 176.600 -0.026 0.000 0.990 204 K CA -1.002 55.267 56.287 -0.029 0.000 0.946 204 K CB 0.464 32.955 32.500 -0.015 0.000 0.937 204 K HN 0.315 nan 8.250 nan 0.000 0.491 205 P HA 0.074 nan 4.420 nan 0.000 0.255 205 P C -0.729 176.571 177.300 -0.002 0.000 1.427 205 P CA -0.024 63.074 63.100 -0.004 0.000 0.863 205 P CB -0.488 31.213 31.700 0.002 0.000 1.444 206 c N 1.155 119.750 118.600 -0.008 0.000 4.167 206 c HA -0.120 4.450 4.570 0.001 0.000 0.302 206 c C 1.058 175.154 174.090 0.010 0.000 1.384 206 c CA 1.041 57.369 56.329 -0.000 0.000 2.041 206 c CB -3.090 39.422 42.510 0.004 0.000 1.303 206 c HN 0.531 nan 8.230 nan 0.000 0.718 207 D N -0.617 119.791 120.400 0.013 0.000 2.479 207 D HA 0.185 4.825 4.640 0.001 0.000 0.218 207 D C 0.487 176.806 176.300 0.031 0.000 1.177 207 D CA 0.665 54.678 54.000 0.021 0.000 0.830 207 D CB 0.061 40.873 40.800 0.021 0.000 1.014 207 D HN 0.693 nan 8.370 nan 0.000 0.503 208 T N -2.644 111.930 114.554 0.034 0.000 2.924 208 T HA 0.705 5.056 4.350 0.001 0.000 0.291 208 T C -0.319 174.410 174.700 0.050 0.000 1.045 208 T CA -0.965 61.165 62.100 0.049 0.000 1.015 208 T CB 2.517 71.421 68.868 0.061 0.000 1.103 208 T HN 0.118 nan 8.240 nan 0.000 0.496 209 M N 1.414 121.047 119.600 0.057 0.000 2.421 209 M HA 0.488 4.969 4.480 0.001 0.000 0.287 209 M C -1.611 174.725 176.300 0.059 0.000 1.183 209 M CA -0.743 54.589 55.300 0.054 0.000 0.916 209 M CB 2.339 34.963 32.600 0.040 0.000 1.701 209 M HN 0.858 nan 8.290 nan 0.000 0.470 210 K N 3.909 124.347 120.400 0.062 0.000 2.258 210 K HA 0.613 4.934 4.320 0.001 0.000 0.284 210 K C -1.323 175.299 176.600 0.036 0.000 1.051 210 K CA -0.581 55.741 56.287 0.058 0.000 0.923 210 K CB 0.918 33.462 32.500 0.073 0.000 1.046 210 K HN 0.568 nan 8.250 nan 0.000 0.474 211 V N 0.678 120.606 119.914 0.023 0.000 2.823 211 V HA 0.886 5.007 4.120 0.001 0.000 0.312 211 V C 0.134 176.230 176.094 0.004 0.000 1.072 211 V CA 0.071 62.377 62.300 0.011 0.000 0.937 211 V CB 0.786 32.612 31.823 0.005 0.000 1.013 211 V HN 1.092 nan 8.190 nan 0.000 0.430 212 G N 1.946 110.748 108.800 0.003 0.000 2.828 212 G HA2 0.339 4.300 3.960 0.001 0.000 0.463 212 G HA3 0.339 4.300 3.960 0.001 0.000 0.463 212 G C 0.190 175.090 174.900 -0.001 0.000 1.394 212 G CA -0.086 45.015 45.100 0.002 0.000 0.862 212 G HN 2.133 nan 8.290 nan 0.000 0.540 213 G N -0.380 108.420 108.800 0.000 0.000 2.504 213 G HA2 0.535 4.495 3.960 0.001 0.000 0.288 213 G HA3 0.535 4.495 3.960 0.001 0.000 0.288 213 G C 0.143 175.031 174.900 -0.021 0.000 1.182 213 G CA -0.198 44.896 45.100 -0.009 0.000 0.894 213 G HN 0.840 nan 8.290 nan 0.000 0.521 214 N N -0.570 118.102 118.700 -0.046 0.000 2.479 214 N HA 0.057 4.798 4.740 0.001 0.000 0.257 214 N C 1.138 176.591 175.510 -0.096 0.000 1.232 214 N CA -0.550 52.446 53.050 -0.090 0.000 0.920 214 N CB 1.421 39.839 38.487 -0.117 0.000 1.105 214 N HN 0.149 nan 8.380 nan 0.000 0.444 215 L N 0.499 121.611 121.223 -0.185 0.000 2.313 215 L HA 0.025 4.366 4.340 0.001 0.000 0.214 215 L C 0.623 177.352 176.870 -0.235 0.000 1.119 215 L CA 1.253 55.967 54.840 -0.210 0.000 0.809 215 L CB -0.678 41.061 42.059 -0.534 0.000 0.933 215 L HN 0.674 nan 8.230 nan 0.000 0.449 216 D N -3.928 116.287 120.400 -0.309 0.000 2.759 216 D HA 0.394 5.035 4.640 0.001 0.000 0.321 216 D C -0.880 175.302 176.300 -0.196 0.000 1.267 216 D CA -0.719 53.146 54.000 -0.226 0.000 0.933 216 D CB 1.092 41.706 40.800 -0.309 0.000 1.431 216 D HN -0.262 nan 8.370 nan 0.000 0.504 217 S N -0.840 114.765 115.700 -0.157 0.000 2.733 217 S HA 0.640 5.110 4.470 0.001 0.000 0.294 217 S C -0.564 173.933 174.600 -0.172 0.000 1.149 217 S CA -0.930 57.175 58.200 -0.158 0.000 1.034 217 S CB 1.109 64.240 63.200 -0.114 0.000 1.015 217 S HN 0.645 nan 8.310 nan 0.000 0.486 218 K N 1.131 121.397 120.400 -0.223 0.000 2.228 218 K HA 0.882 5.203 4.320 0.001 0.000 0.261 218 K C -0.469 175.940 176.600 -0.318 0.000 0.941 218 K CA -1.233 54.910 56.287 -0.240 0.000 0.792 218 K CB 0.881 33.240 32.500 -0.234 0.000 1.495 218 K HN 0.602 nan 8.250 nan 0.000 0.387 219 G N -0.392 108.197 108.800 -0.351 0.000 2.684 219 G HA2 0.540 4.501 3.960 0.001 0.000 0.290 219 G HA3 0.540 4.501 3.960 0.001 0.000 0.290 219 G C -2.029 172.614 174.900 -0.428 0.000 1.425 219 G CA -0.638 44.191 45.100 -0.451 0.000 0.822 219 G HN 0.286 nan 8.290 nan 0.000 0.482 220 Y N -0.297 119.691 120.300 -0.519 0.000 2.334 220 Y HA 0.699 5.250 4.550 0.001 0.000 0.328 220 Y C 0.918 176.481 175.900 -0.561 0.000 1.130 220 Y CA -0.840 56.903 58.100 -0.596 0.000 1.163 220 Y CB 2.024 39.942 38.460 -0.904 0.000 1.207 220 Y HN 0.722 nan 8.280 nan 0.000 0.471 221 G N 2.060 110.888 108.800 0.047 0.000 2.574 221 G HA2 0.636 4.596 3.960 0.001 0.000 0.299 221 G HA3 0.636 4.596 3.960 0.001 0.000 0.299 221 G C -1.341 173.935 174.900 0.628 0.000 1.298 221 G CA -0.958 44.339 45.100 0.328 0.000 0.952 221 G HN 0.553 nan 8.290 nan 0.000 0.477 222 I N 1.311 122.204 120.570 0.537 0.000 2.441 222 I HA 0.436 4.607 4.170 0.001 0.000 0.287 222 I C 0.764 177.009 176.117 0.213 0.000 1.049 222 I CA -0.266 61.223 61.300 0.315 0.000 1.381 222 I CB 1.488 39.587 38.000 0.166 0.000 1.409 222 I HN 0.507 nan 8.210 nan 0.000 0.523 223 A N 4.978 127.827 122.820 0.049 0.000 2.325 223 A HA 0.872 5.192 4.320 0.001 0.000 0.333 223 A C -0.148 177.316 177.584 -0.201 0.000 1.155 223 A CA -0.396 51.505 52.037 -0.226 0.000 0.814 223 A CB 1.219 19.936 19.000 -0.472 0.000 1.206 223 A HN 0.730 nan 8.150 nan 0.000 0.482 224 T N -0.534 113.871 114.554 -0.248 0.000 2.896 224 T HA 0.717 5.068 4.350 0.001 0.000 0.297 224 T C -3.215 171.347 174.700 -0.230 0.000 1.108 224 T CA -2.011 59.972 62.100 -0.196 0.000 1.004 224 T CB 1.424 70.210 68.868 -0.137 0.000 1.159 224 T HN 0.294 nan 8.240 nan 0.000 0.499 225 P HA 0.167 nan 4.420 nan 0.000 0.267 225 P C -0.362 176.831 177.300 -0.179 0.000 1.200 225 P CA -0.400 62.579 63.100 -0.202 0.000 0.772 225 P CB 0.368 31.972 31.700 -0.159 0.000 0.855 226 K N 2.315 122.601 120.400 -0.190 0.000 2.453 226 K HA 0.158 4.479 4.320 0.001 0.000 0.280 226 K C 1.182 177.719 176.600 -0.104 0.000 1.045 226 K CA 1.177 57.376 56.287 -0.148 0.000 1.059 226 K CB -0.840 31.572 32.500 -0.147 0.000 0.901 226 K HN 0.782 nan 8.250 nan 0.000 0.475 227 G N 2.166 110.917 108.800 -0.082 0.000 2.176 227 G HA2 -0.298 3.663 3.960 0.001 0.000 0.253 227 G HA3 -0.298 3.663 3.960 0.001 0.000 0.253 227 G C 0.117 174.982 174.900 -0.058 0.000 0.979 227 G CA 0.346 45.410 45.100 -0.060 0.000 0.641 227 G HN 0.705 nan 8.290 nan 0.000 0.530 228 S N 0.638 116.294 115.700 -0.074 0.000 2.552 228 S HA 0.409 4.880 4.470 0.001 0.000 0.289 228 S C 1.938 176.507 174.600 -0.051 0.000 1.304 228 S CA 0.978 59.135 58.200 -0.071 0.000 1.063 228 S CB 0.734 63.878 63.200 -0.094 0.000 0.848 228 S HN 1.556 nan 8.310 nan 0.000 0.499 229 S N 4.585 120.260 115.700 -0.042 0.000 2.547 229 S HA -0.074 4.397 4.470 0.001 0.000 0.235 229 S C 1.463 176.052 174.600 -0.018 0.000 0.980 229 S CA 0.476 58.662 58.200 -0.025 0.000 0.941 229 S CB -0.300 62.889 63.200 -0.018 0.000 0.763 229 S HN 0.688 nan 8.310 nan 0.000 0.532 230 L N 2.116 123.317 121.223 -0.037 0.000 2.341 230 L HA 0.392 4.733 4.340 0.001 0.000 0.214 230 L C 2.219 179.087 176.870 -0.003 0.000 1.115 230 L CA 1.087 55.910 54.840 -0.028 0.000 0.820 230 L CB -1.134 40.864 42.059 -0.101 0.000 0.944 230 L HN 0.334 nan 8.230 nan 0.000 0.452 231 G N -0.223 108.565 108.800 -0.019 0.000 2.446 231 G HA2 -0.383 3.578 3.960 0.001 0.000 0.217 231 G HA3 -0.383 3.578 3.960 0.001 0.000 0.217 231 G C 1.508 176.421 174.900 0.020 0.000 1.168 231 G CA 0.916 46.013 45.100 -0.006 0.000 0.771 231 G HN 0.549 nan 8.290 nan 0.000 0.551 232 N N 1.052 119.764 118.700 0.019 0.000 2.043 232 N HA -0.143 4.598 4.740 0.001 0.000 0.193 232 N C 2.569 178.102 175.510 0.039 0.000 1.037 232 N CA 1.550 54.616 53.050 0.026 0.000 0.851 232 N CB -0.231 38.268 38.487 0.021 0.000 1.027 232 N HN 0.249 nan 8.380 nan 0.000 0.422 233 A N 0.914 123.764 122.820 0.051 0.000 1.902 233 A HA -0.075 4.246 4.320 0.001 0.000 0.217 233 A C 2.499 180.129 177.584 0.076 0.000 1.181 233 A CA 1.375 53.453 52.037 0.068 0.000 0.623 233 A CB -0.829 18.227 19.000 0.095 0.000 0.818 233 A HN 0.244 nan 8.150 nan 0.000 0.443 234 V N 0.796 120.763 119.914 0.088 0.000 2.343 234 V HA -0.266 3.854 4.120 0.001 0.000 0.247 234 V C 2.449 178.582 176.094 0.065 0.000 1.051 234 V CA 2.361 64.714 62.300 0.089 0.000 1.036 234 V CB -1.072 30.803 31.823 0.088 0.000 0.654 234 V HN 0.780 nan 8.190 nan 0.000 0.451 235 N N 0.241 118.977 118.700 0.061 0.000 2.120 235 N HA -0.131 4.610 4.740 0.001 0.000 0.188 235 N C 1.684 177.220 175.510 0.042 0.000 1.024 235 N CA 1.567 54.654 53.050 0.061 0.000 0.852 235 N CB -0.273 38.247 38.487 0.056 0.000 1.003 235 N HN 0.438 nan 8.380 nan 0.000 0.424 236 L N -0.284 120.958 121.223 0.032 0.000 2.083 236 L HA -0.081 4.260 4.340 0.001 0.000 0.209 236 L C 2.446 179.310 176.870 -0.011 0.000 1.083 236 L CA 1.183 56.032 54.840 0.015 0.000 0.752 236 L CB -0.706 41.364 42.059 0.019 0.000 0.899 236 L HN 0.248 nan 8.230 nan 0.000 0.433 237 A N -0.201 122.613 122.820 -0.011 0.000 1.902 237 A HA -0.150 4.171 4.320 0.001 0.000 0.217 237 A C 2.351 179.881 177.584 -0.089 0.000 1.181 237 A CA 1.749 53.741 52.037 -0.076 0.000 0.623 237 A CB -0.793 18.192 19.000 -0.026 0.000 0.818 237 A HN 0.190 nan 8.150 nan 0.000 0.443 238 V N 0.205 120.112 119.914 -0.012 0.000 2.295 238 V HA -0.268 3.852 4.120 0.001 0.000 0.246 238 V C 2.579 178.685 176.094 0.020 0.000 1.049 238 V CA 2.014 64.332 62.300 0.029 0.000 1.024 238 V CB -0.762 31.127 31.823 0.110 0.000 0.648 238 V HN 0.579 nan 8.190 nan 0.000 0.447 239 L N -0.321 120.910 121.223 0.013 0.000 2.046 239 L HA -0.222 4.119 4.340 0.001 0.000 0.208 239 L C 2.575 179.432 176.870 -0.022 0.000 1.077 239 L CA 1.965 56.808 54.840 0.007 0.000 0.747 239 L CB -0.630 41.434 42.059 0.008 0.000 0.896 239 L HN 0.326 nan 8.230 nan 0.000 0.432 240 K N 0.719 121.082 120.400 -0.061 0.000 2.026 240 K HA -0.160 4.161 4.320 0.001 0.000 0.208 240 K C 2.171 178.701 176.600 -0.117 0.000 1.048 240 K CA 1.220 57.447 56.287 -0.098 0.000 0.929 240 K CB -0.076 32.327 32.500 -0.162 0.000 0.713 240 K HN 0.185 nan 8.250 nan 0.000 0.439 241 L N 1.038 122.169 121.223 -0.154 0.000 2.083 241 L HA -0.212 4.129 4.340 0.001 0.000 0.209 241 L C 2.367 179.221 176.870 -0.027 0.000 1.083 241 L CA 1.237 56.008 54.840 -0.114 0.000 0.752 241 L CB -0.602 41.391 42.059 -0.111 0.000 0.899 241 L HN 0.341 nan 8.230 nan 0.000 0.433 242 N N 0.470 119.170 118.700 0.001 0.000 2.106 242 N HA -0.198 4.543 4.740 0.001 0.000 0.188 242 N C 1.732 177.250 175.510 0.015 0.000 1.029 242 N CA 1.426 54.494 53.050 0.031 0.000 0.848 242 N CB 0.028 38.543 38.487 0.046 0.000 1.007 242 N HN 0.263 nan 8.380 nan 0.000 0.423 243 E N -0.378 119.822 120.200 0.000 0.000 2.265 243 E HA -0.130 4.221 4.350 0.001 0.000 0.196 243 E C 1.445 178.045 176.600 -0.000 0.000 0.996 243 E CA 0.647 57.047 56.400 -0.001 0.000 0.832 243 E CB -0.004 29.693 29.700 -0.006 0.000 0.756 243 E HN 0.552 nan 8.360 nan 0.000 0.491 244 Q N -1.009 118.787 119.800 -0.006 0.000 2.403 244 Q HA 0.057 4.398 4.340 0.001 0.000 0.203 244 Q C 1.073 177.081 176.000 0.013 0.000 0.932 244 Q CA 0.419 56.223 55.803 0.001 0.000 0.945 244 Q CB 0.829 29.564 28.738 -0.006 0.000 1.045 244 Q HN 0.398 nan 8.270 nan 0.000 0.511 245 G N 0.870 109.681 108.800 0.018 0.000 2.179 245 G HA2 -0.289 3.671 3.960 0.001 0.000 0.260 245 G HA3 -0.289 3.671 3.960 0.001 0.000 0.260 245 G C 0.630 175.555 174.900 0.041 0.000 0.977 245 G CA 0.330 45.448 45.100 0.030 0.000 0.641 245 G HN 0.391 nan 8.290 nan 0.000 0.533 246 L N 0.480 121.722 121.223 0.032 0.000 2.083 246 L HA 0.106 4.447 4.340 0.001 0.000 0.209 246 L C 2.742 179.645 176.870 0.055 0.000 1.083 246 L CA 2.489 57.350 54.840 0.035 0.000 0.752 246 L CB -0.787 41.281 42.059 0.015 0.000 0.899 246 L HN 0.497 nan 8.230 nan 0.000 0.433 247 L N -0.488 120.780 121.223 0.076 0.000 2.093 247 L HA -0.218 4.123 4.340 0.001 0.000 0.208 247 L C 2.311 179.299 176.870 0.197 0.000 1.085 247 L CA 1.246 56.177 54.840 0.152 0.000 0.755 247 L CB -0.693 41.485 42.059 0.199 0.000 0.904 247 L HN 0.252 nan 8.230 nan 0.000 0.435 248 D N 0.157 120.635 120.400 0.130 0.000 2.144 248 D HA -0.185 4.455 4.640 0.001 0.000 0.200 248 D C 2.094 178.476 176.300 0.136 0.000 0.978 248 D CA 1.068 55.139 54.000 0.117 0.000 0.833 248 D CB 0.062 40.907 40.800 0.074 0.000 0.961 248 D HN 0.262 nan 8.370 nan 0.000 0.470 249 K N 0.738 121.207 120.400 0.114 0.000 2.057 249 K HA -0.076 4.245 4.320 0.001 0.000 0.207 249 K C 2.291 178.978 176.600 0.145 0.000 1.049 249 K CA 0.654 57.004 56.287 0.104 0.000 0.931 249 K CB -0.079 32.462 32.500 0.068 0.000 0.714 249 K HN 0.066 nan 8.250 nan 0.000 0.440 250 L N 0.732 122.059 121.223 0.174 0.000 2.093 250 L HA -0.174 4.166 4.340 0.001 0.000 0.208 250 L C 2.553 179.755 176.870 0.553 0.000 1.085 250 L CA 1.174 56.173 54.840 0.266 0.000 0.755 250 L CB -0.404 41.661 42.059 0.010 0.000 0.904 250 L HN 0.187 nan 8.230 nan 0.000 0.435 251 K N 0.665 121.370 120.400 0.508 0.000 2.026 251 K HA -0.167 4.153 4.320 0.001 0.000 0.208 251 K C 1.865 178.670 176.600 0.343 0.000 1.048 251 K CA 1.532 58.020 56.287 0.335 0.000 0.929 251 K CB -0.163 32.333 32.500 -0.005 0.000 0.713 251 K HN 0.171 nan 8.250 nan 0.000 0.439 252 N N 0.834 119.704 118.700 0.283 0.000 2.166 252 N HA -0.175 4.565 4.740 0.001 0.000 0.186 252 N C 1.549 177.194 175.510 0.225 0.000 1.019 252 N CA 1.220 54.454 53.050 0.308 0.000 0.856 252 N CB -0.207 38.422 38.487 0.236 0.000 0.993 252 N HN 0.349 nan 8.380 nan 0.000 0.426 253 K N -0.118 120.366 120.400 0.140 0.000 2.032 253 K HA -0.141 4.179 4.320 0.001 0.000 0.209 253 K C 1.274 177.750 176.600 -0.206 0.000 1.048 253 K CA 1.318 57.541 56.287 -0.107 0.000 0.927 253 K CB -0.137 32.198 32.500 -0.274 0.000 0.712 253 K HN 0.200 nan 8.250 nan 0.000 0.441 254 W N -1.263 120.197 121.300 0.267 0.000 3.197 254 W HA 0.117 4.779 4.660 0.004 0.000 0.274 254 W C 1.653 178.195 176.519 0.039 0.000 1.297 254 W CA -0.805 56.628 57.345 0.147 0.000 1.662 254 W CB 0.212 29.739 29.460 0.113 0.000 1.106 254 W HN 0.194 nan 8.180 nan 0.000 0.663 255 W N -2.481 118.806 121.300 -0.022 0.000 3.033 255 W HA 0.018 4.678 4.660 -0.000 0.000 0.250 255 W C 1.102 177.336 176.519 -0.476 0.000 1.105 255 W CA 0.607 57.737 57.345 -0.358 0.000 1.655 255 W CB -0.313 28.565 29.460 -0.970 0.000 1.001 255 W HN -0.119 nan 8.180 nan 0.000 0.653 256 Y N -0.247 120.265 120.300 0.354 0.000 2.589 256 Y HA 0.089 4.639 4.550 0.000 0.000 0.271 256 Y C 1.818 177.784 175.900 0.110 0.000 1.107 256 Y CA -0.209 58.009 58.100 0.197 0.000 1.273 256 Y CB -1.007 37.555 38.460 0.170 0.000 1.266 256 Y HN -0.278 nan 8.280 nan 0.000 0.504 257 D N 1.241 121.767 120.400 0.211 0.000 2.149 257 D HA -0.160 4.480 4.640 0.001 0.000 0.194 257 D C 0.799 177.137 176.300 0.063 0.000 1.001 257 D CA 1.667 55.729 54.000 0.103 0.000 0.849 257 D CB -0.121 40.696 40.800 0.029 0.000 0.939 257 D HN 0.300 nan 8.370 nan 0.000 0.449 258 K N 0.173 120.603 120.400 0.049 0.000 2.726 258 K HA 0.304 4.624 4.320 0.001 0.000 0.209 258 K C 0.433 177.061 176.600 0.048 0.000 1.082 258 K CA -0.324 55.981 56.287 0.030 0.000 1.081 258 K CB 1.382 33.877 32.500 -0.007 0.000 0.830 258 K HN -0.035 nan 8.250 nan 0.000 0.470 259 G N 1.119 109.971 108.800 0.085 0.000 2.414 259 G HA2 -0.090 3.871 3.960 0.001 0.000 0.236 259 G HA3 -0.090 3.871 3.960 0.001 0.000 0.236 259 G C 0.172 175.097 174.900 0.041 0.000 1.293 259 G CA -0.166 44.980 45.100 0.076 0.000 0.869 259 G HN 0.363 nan 8.290 nan 0.000 0.556 260 E N 0.240 120.446 120.200 0.010 0.000 2.476 260 E HA 0.131 4.481 4.350 0.001 0.000 0.196 260 E C 0.321 176.926 176.600 0.008 0.000 1.029 260 E CA -0.317 56.086 56.400 0.005 0.000 0.896 260 E CB 0.343 30.035 29.700 -0.013 0.000 1.012 260 E HN 0.363 nan 8.360 nan 0.000 0.475 261 c N 0.000 118.612 118.600 0.019 0.000 2.653 261 c HA 0.000 4.571 4.570 0.001 0.000 0.325 261 c CA 0.000 56.342 56.329 0.021 0.000 1.963 261 c CB 0.000 42.522 42.510 0.021 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568