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 2jec_1_A DATA FIRST_RESID 2 DATA SEQUENCE MADTIVAVEL DSYPNTDIGD PNYPHIGIDI KSIRSKSTAR WNMQTGKVGT DATA SEQUENCE VHISYNSVAK RLSAVVSYSG SSSTTVSYDV DLNNVLPEWV RVGLSATTGL DATA SEQUENCE YKETNTILSW SFTSKLKTNS IADANSLHFS FNQFSQNPKD LILQGDAFTD DATA SEQUENCE SDGNLQLTKV SSSGDPQGNS VGRALFYAPV HIWEKSAVVA SFDATFTFLI DATA SEQUENCE KSPDREPADG ITFFIANTDT SIPSGSGGRL LGLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.306 176.300 0.011 0.000 1.140 2 M CA 0.000 55.306 55.300 0.011 0.000 0.988 2 M CB 0.000 32.608 32.600 0.014 0.000 1.302 3 A N 2.693 125.524 122.820 0.017 0.000 2.466 3 A HA 0.543 4.865 4.320 0.003 0.000 0.238 3 A C 0.124 177.719 177.584 0.018 0.000 1.074 3 A CA 0.111 52.159 52.037 0.019 0.000 0.774 3 A CB 0.044 19.069 19.000 0.041 0.000 1.015 3 A HN 0.966 nan 8.150 nan 0.000 0.498 4 D N 0.514 120.914 120.400 0.001 0.000 2.364 4 D HA 0.254 4.896 4.640 0.003 0.000 0.236 4 D C 0.041 176.355 176.300 0.025 0.000 1.221 4 D CA 0.961 54.959 54.000 -0.003 0.000 0.891 4 D CB 0.321 41.092 40.800 -0.048 0.000 1.190 4 D HN 0.418 nan 8.370 nan 0.000 0.449 5 T N 1.843 116.418 114.554 0.035 0.000 2.758 5 T HA 0.449 4.801 4.350 0.003 0.000 0.285 5 T C -0.026 174.708 174.700 0.057 0.000 0.981 5 T CA -0.630 61.507 62.100 0.062 0.000 0.965 5 T CB 0.560 69.465 68.868 0.062 0.000 0.927 5 T HN 0.107 nan 8.240 nan 0.000 0.448 6 I N 3.618 124.242 120.570 0.089 0.000 2.465 6 I HA 0.511 4.683 4.170 0.003 0.000 0.291 6 I C -0.377 175.827 176.117 0.145 0.000 1.014 6 I CA -1.010 60.329 61.300 0.066 0.000 1.093 6 I CB 1.789 39.690 38.000 -0.166 0.000 1.267 6 I HN 0.298 nan 8.210 nan 0.000 0.431 7 V N 4.735 124.717 119.914 0.114 0.000 2.540 7 V HA 0.894 5.016 4.120 0.003 0.000 0.302 7 V C 0.037 176.219 176.094 0.145 0.000 1.035 7 V CA -0.420 61.962 62.300 0.136 0.000 0.873 7 V CB 1.836 33.720 31.823 0.102 0.000 0.992 7 V HN 0.958 nan 8.190 nan 0.000 0.428 8 A N 3.948 126.881 122.820 0.187 0.000 2.587 8 A HA 0.891 5.213 4.320 0.003 0.000 0.293 8 A C -1.450 176.272 177.584 0.231 0.000 1.087 8 A CA -0.567 51.589 52.037 0.198 0.000 0.692 8 A CB 2.145 21.233 19.000 0.146 0.000 1.291 8 A HN 0.606 nan 8.150 nan 0.000 0.407 9 V N 2.166 122.250 119.914 0.283 0.000 2.357 9 V HA 0.421 4.542 4.120 0.003 0.000 0.284 9 V C -0.172 176.019 176.094 0.163 0.000 1.018 9 V CA -0.348 62.095 62.300 0.239 0.000 0.841 9 V CB 1.141 33.149 31.823 0.308 0.000 0.991 9 V HN 0.963 nan 8.190 nan 0.000 0.437 10 E N 5.725 125.977 120.200 0.086 0.000 2.166 10 E HA 0.623 4.975 4.350 0.003 0.000 0.275 10 E C -1.114 175.424 176.600 -0.103 0.000 0.941 10 E CA -0.809 55.601 56.400 0.017 0.000 0.784 10 E CB 1.987 31.714 29.700 0.044 0.000 1.115 10 E HN 0.528 nan 8.360 nan 0.000 0.399 11 L N 3.291 124.394 121.223 -0.201 0.000 2.288 11 L HA 0.238 4.580 4.340 0.003 0.000 0.283 11 L C -0.364 176.433 176.870 -0.121 0.000 1.072 11 L CA -0.588 53.971 54.840 -0.469 0.000 0.862 11 L CB 0.510 42.118 42.059 -0.751 0.000 1.245 11 L HN 0.648 nan 8.230 nan 0.000 0.432 12 D N 1.220 121.582 120.400 -0.062 0.000 2.412 12 D HA 0.105 4.747 4.640 0.003 0.000 0.224 12 D C 1.084 177.471 176.300 0.146 0.000 1.093 12 D CA -0.161 53.806 54.000 -0.054 0.000 0.850 12 D CB 1.511 42.046 40.800 -0.441 0.000 1.046 12 D HN 0.469 nan 8.370 nan 0.000 0.507 13 S N 3.176 119.047 115.700 0.285 0.000 2.470 13 S HA -0.048 4.424 4.470 0.003 0.000 0.225 13 S C 0.636 175.345 174.600 0.182 0.000 1.006 13 S CA 0.091 58.419 58.200 0.213 0.000 0.934 13 S CB -0.056 63.260 63.200 0.192 0.000 0.778 13 S HN 0.490 nan 8.310 nan 0.000 0.517 14 Y N 3.343 123.694 120.300 0.085 0.000 2.328 14 Y HA 0.547 5.099 4.550 0.004 0.000 0.333 14 Y C -3.171 172.807 175.900 0.131 0.000 0.958 14 Y CA -2.989 55.172 58.100 0.102 0.000 1.167 14 Y CB 1.568 40.101 38.460 0.121 0.000 1.151 14 Y HN 0.003 nan 8.280 nan 0.000 0.470 15 P HA 0.183 nan 4.420 nan 0.000 0.275 15 P C -1.369 175.692 177.300 -0.399 0.000 1.276 15 P CA 0.034 62.956 63.100 -0.296 0.000 0.782 15 P CB 0.216 31.754 31.700 -0.270 0.000 0.851 16 N N 1.245 119.892 118.700 -0.089 0.000 2.949 16 N HA 0.072 4.814 4.740 0.003 0.000 0.243 16 N C 1.174 176.662 175.510 -0.037 0.000 1.113 16 N CA -0.253 52.802 53.050 0.008 0.000 0.980 16 N CB 0.076 38.639 38.487 0.125 0.000 1.256 16 N HN 0.332 nan 8.380 nan 0.000 0.508 17 T N -2.639 111.868 114.554 -0.077 0.000 3.007 17 T HA -0.187 4.164 4.350 0.003 0.000 0.270 17 T C 1.269 175.938 174.700 -0.052 0.000 1.107 17 T CA 0.884 62.933 62.100 -0.085 0.000 1.118 17 T CB -0.103 68.709 68.868 -0.093 0.000 0.889 17 T HN 0.385 nan 8.240 nan 0.000 0.506 18 D N 2.609 122.995 120.400 -0.023 0.000 2.312 18 D HA -0.059 4.583 4.640 0.003 0.000 0.211 18 D C 1.477 177.764 176.300 -0.020 0.000 0.964 18 D CA 0.463 54.454 54.000 -0.015 0.000 0.877 18 D CB -0.507 40.295 40.800 0.003 0.000 0.924 18 D HN 0.772 nan 8.370 nan 0.000 0.515 19 I N -5.042 115.515 120.570 -0.022 0.000 3.569 19 I HA 0.649 4.821 4.170 0.003 0.000 0.334 19 I C 1.056 177.141 176.117 -0.053 0.000 1.570 19 I CA -0.367 60.914 61.300 -0.031 0.000 1.082 19 I CB 0.859 38.850 38.000 -0.016 0.000 1.323 19 I HN -0.007 nan 8.210 nan 0.000 0.489 20 G N 0.239 108.998 108.800 -0.069 0.000 2.175 20 G HA2 -0.235 3.727 3.960 0.003 0.000 0.244 20 G HA3 -0.235 3.727 3.960 0.003 0.000 0.244 20 G C -0.189 174.625 174.900 -0.143 0.000 0.982 20 G CA 0.010 45.053 45.100 -0.096 0.000 0.641 20 G HN 0.477 nan 8.290 nan 0.000 0.527 21 D N 2.254 122.567 120.400 -0.145 0.000 2.443 21 D HA 0.395 5.037 4.640 0.003 0.000 0.239 21 D C -1.367 174.700 176.300 -0.389 0.000 1.136 21 D CA -0.700 53.138 54.000 -0.270 0.000 0.879 21 D CB 1.015 41.745 40.800 -0.116 0.000 1.195 21 D HN 0.225 nan 8.370 nan 0.000 0.443 22 P HA -0.019 nan 4.420 nan 0.000 0.270 22 P C -0.002 176.860 177.300 -0.730 0.000 1.223 22 P CA -0.162 62.482 63.100 -0.760 0.000 0.785 22 P CB 0.519 31.513 31.700 -1.177 0.000 0.923 23 N N 0.927 119.258 118.700 -0.616 0.000 2.878 23 N HA 0.038 4.780 4.740 0.003 0.000 0.282 23 N C -0.948 174.470 175.510 -0.152 0.000 1.284 23 N CA -0.365 52.506 53.050 -0.299 0.000 1.053 23 N CB -0.532 37.889 38.487 -0.109 0.000 1.382 23 N HN 0.337 nan 8.380 nan 0.000 0.529 24 Y N -3.586 116.730 120.300 0.027 0.000 2.662 24 Y HA 0.480 5.032 4.550 0.002 0.000 0.334 24 Y C -3.139 172.883 175.900 0.203 0.000 1.185 24 Y CA -2.714 55.423 58.100 0.063 0.000 1.074 24 Y CB -0.070 38.423 38.460 0.055 0.000 1.330 24 Y HN -0.037 nan 8.280 nan 0.000 0.458 25 P HA 0.157 nan 4.420 nan 0.000 0.266 25 P C -0.854 176.789 177.300 0.571 0.000 1.195 25 P CA 0.810 64.087 63.100 0.294 0.000 0.768 25 P CB 0.225 31.915 31.700 -0.017 0.000 0.838 26 H N 1.177 120.562 119.070 0.525 0.000 3.037 26 H HA 0.535 5.093 4.556 0.004 0.000 0.355 26 H C -0.660 174.888 175.328 0.366 0.000 1.263 26 H CA -1.174 55.162 56.048 0.479 0.000 1.129 26 H CB 0.650 30.598 29.762 0.310 0.000 1.861 26 H HN 0.300 nan 8.280 nan 0.000 0.546 27 I N -0.555 120.175 120.570 0.267 0.000 2.577 27 I HA 0.882 5.054 4.170 0.003 0.000 0.305 27 I C -0.025 176.193 176.117 0.168 0.000 0.986 27 I CA -0.763 60.562 61.300 0.042 0.000 1.189 27 I CB 2.045 39.970 38.000 -0.125 0.000 1.355 27 I HN 0.779 nan 8.210 nan 0.000 0.476 28 G N 4.621 113.491 108.800 0.117 0.000 2.704 28 G HA2 0.663 4.625 3.960 0.003 0.000 0.293 28 G HA3 0.663 4.625 3.960 0.003 0.000 0.293 28 G C -1.533 173.426 174.900 0.098 0.000 1.421 28 G CA -0.815 44.365 45.100 0.134 0.000 0.870 28 G HN 0.643 nan 8.290 nan 0.000 0.492 29 I N 1.345 121.954 120.570 0.065 0.000 2.362 29 I HA 0.288 4.460 4.170 0.003 0.000 0.289 29 I C -1.125 174.990 176.117 -0.003 0.000 0.994 29 I CA -0.721 60.620 61.300 0.068 0.000 1.158 29 I CB 1.960 40.017 38.000 0.094 0.000 1.315 29 I HN 0.187 nan 8.210 nan 0.000 0.451 30 D N 7.791 128.231 120.400 0.068 0.000 2.381 30 D HA 0.425 5.067 4.640 0.003 0.000 0.235 30 D C -0.384 175.975 176.300 0.099 0.000 1.068 30 D CA -0.142 53.896 54.000 0.064 0.000 0.832 30 D CB 2.127 43.034 40.800 0.179 0.000 1.101 30 D HN 0.164 nan 8.370 nan 0.000 0.515 31 I N 2.611 123.197 120.570 0.026 0.000 2.428 31 I HA 0.139 4.311 4.170 0.003 0.000 0.279 31 I C 0.653 176.806 176.117 0.061 0.000 1.040 31 I CA -0.475 60.870 61.300 0.075 0.000 1.171 31 I CB 0.673 38.723 38.000 0.083 0.000 1.312 31 I HN 0.446 nan 8.210 nan 0.000 0.470 32 K N 1.748 122.243 120.400 0.158 0.000 3.274 32 K HA -0.190 4.132 4.320 0.003 0.000 0.300 32 K C 0.186 176.744 176.600 -0.069 0.000 1.230 32 K CA 0.934 57.321 56.287 0.167 0.000 0.884 32 K CB -0.963 31.594 32.500 0.094 0.000 1.242 32 K HN 0.636 nan 8.250 nan 0.000 0.467 33 S N -0.786 114.668 115.700 -0.410 0.000 2.543 33 S HA 0.406 4.878 4.470 0.003 0.000 0.274 33 S C 0.143 174.112 174.600 -1.052 0.000 1.149 33 S CA -0.786 56.898 58.200 -0.861 0.000 0.866 33 S CB 1.532 64.505 63.200 -0.380 0.000 1.111 33 S HN 0.143 nan 8.310 nan 0.000 0.457 34 I N 3.165 123.033 120.570 -1.170 0.000 2.493 34 I HA 0.154 4.326 4.170 0.003 0.000 0.254 34 I C 1.116 177.107 176.117 -0.210 0.000 1.160 34 I CA 1.181 62.200 61.300 -0.469 0.000 1.445 34 I CB -0.231 37.645 38.000 -0.207 0.000 1.086 34 I HN 0.605 nan 8.210 nan 0.000 0.433 35 R N 1.220 121.577 120.500 -0.240 0.000 2.351 35 R HA 0.199 4.541 4.340 0.003 0.000 0.321 35 R C 0.350 176.564 176.300 -0.142 0.000 1.182 35 R CA -0.154 55.856 56.100 -0.151 0.000 1.011 35 R CB -0.193 30.021 30.300 -0.143 0.000 1.048 35 R HN 0.192 nan 8.270 nan 0.000 0.490 36 S N 2.789 118.432 115.700 -0.095 0.000 2.558 36 S HA -0.032 4.440 4.470 0.003 0.000 0.291 36 S C 1.177 175.678 174.600 -0.165 0.000 1.306 36 S CA -0.197 57.947 58.200 -0.093 0.000 1.056 36 S CB 0.670 63.862 63.200 -0.014 0.000 0.836 36 S HN 0.446 nan 8.310 nan 0.000 0.504 37 K N 0.973 121.198 120.400 -0.291 0.000 2.296 37 K HA 0.127 4.449 4.320 0.003 0.000 0.200 37 K C 0.686 177.063 176.600 -0.372 0.000 1.048 37 K CA 0.451 56.442 56.287 -0.494 0.000 0.966 37 K CB 0.011 31.797 32.500 -1.191 0.000 0.754 37 K HN 0.485 nan 8.250 nan 0.000 0.466 38 S N 0.072 115.641 115.700 -0.219 0.000 2.543 38 S HA 0.364 4.836 4.470 0.003 0.000 0.273 38 S C -1.085 173.530 174.600 0.024 0.000 1.152 38 S CA -0.657 57.519 58.200 -0.039 0.000 0.910 38 S CB 1.381 64.618 63.200 0.061 0.000 1.105 38 S HN 0.264 nan 8.310 nan 0.000 0.465 39 T N 0.886 115.479 114.554 0.066 0.000 2.901 39 T HA 0.941 5.293 4.350 0.003 0.000 0.293 39 T C -0.615 174.184 174.700 0.166 0.000 1.084 39 T CA -0.636 61.539 62.100 0.126 0.000 1.008 39 T CB 1.612 70.529 68.868 0.081 0.000 1.170 39 T HN 1.276 nan 8.240 nan 0.000 0.509 40 A N 1.356 124.314 122.820 0.230 0.000 2.486 40 A HA 0.768 5.090 4.320 0.003 0.000 0.300 40 A C -0.215 177.573 177.584 0.340 0.000 1.048 40 A CA -1.060 51.117 52.037 0.233 0.000 0.696 40 A CB 1.531 20.630 19.000 0.164 0.000 1.278 40 A HN 1.094 nan 8.150 nan 0.000 0.405 41 R N 1.278 121.939 120.500 0.268 0.000 2.522 41 R HA 0.134 4.476 4.340 0.003 0.000 0.284 41 R C -1.151 175.337 176.300 0.314 0.000 1.032 41 R CA 0.091 56.323 56.100 0.221 0.000 1.049 41 R CB 0.348 30.462 30.300 -0.309 0.000 0.956 41 R HN 0.715 nan 8.270 nan 0.000 0.422 42 W N 6.757 128.171 121.300 0.189 0.000 2.361 42 W HA 0.300 4.962 4.660 0.003 0.000 0.314 42 W C -1.187 175.420 176.519 0.146 0.000 1.041 42 W CA -1.437 56.006 57.345 0.165 0.000 1.241 42 W CB 0.843 30.403 29.460 0.167 0.000 1.279 42 W HN 0.522 nan 8.180 nan 0.000 0.436 43 N N 7.880 126.696 118.700 0.193 0.000 2.663 43 N HA 0.097 4.839 4.740 0.003 0.000 0.250 43 N C 0.135 175.522 175.510 -0.206 0.000 1.129 43 N CA 0.054 53.084 53.050 -0.033 0.000 0.995 43 N CB 0.326 38.836 38.487 0.039 0.000 1.324 43 N HN 0.373 nan 8.380 nan 0.000 0.512 44 M N 1.005 120.239 119.600 -0.610 0.000 2.252 44 M HA -0.016 4.466 4.480 0.003 0.000 0.333 44 M C 0.572 176.619 176.300 -0.422 0.000 1.111 44 M CA 0.805 55.693 55.300 -0.686 0.000 1.140 44 M CB 0.382 32.490 32.600 -0.819 0.000 1.538 44 M HN 0.135 nan 8.290 nan 0.000 0.448 45 Q N 1.960 121.443 119.800 -0.529 0.000 2.788 45 Q HA 0.234 4.576 4.340 0.003 0.000 0.261 45 Q C -0.816 175.046 176.000 -0.231 0.000 1.029 45 Q CA -0.332 55.145 55.803 -0.543 0.000 0.848 45 Q CB 0.822 28.969 28.738 -0.984 0.000 1.185 45 Q HN 0.625 nan 8.270 nan 0.000 0.482 46 T N 0.434 114.916 114.554 -0.119 0.000 2.908 46 T HA 0.156 4.508 4.350 0.003 0.000 0.301 46 T C 1.309 176.007 174.700 -0.003 0.000 1.019 46 T CA 1.398 63.492 62.100 -0.010 0.000 1.152 46 T CB 0.601 69.454 68.868 -0.025 0.000 0.966 46 T HN 0.928 nan 8.240 nan 0.000 0.540 47 G N 2.491 111.322 108.800 0.052 0.000 2.195 47 G HA2 -0.197 3.765 3.960 0.003 0.000 0.246 47 G HA3 -0.197 3.765 3.960 0.003 0.000 0.246 47 G C 0.084 175.007 174.900 0.039 0.000 0.984 47 G CA -0.216 44.908 45.100 0.039 0.000 0.633 47 G HN 0.593 nan 8.290 nan 0.000 0.525 48 K N 0.440 120.867 120.400 0.045 0.000 2.203 48 K HA 0.672 4.994 4.320 0.003 0.000 0.251 48 K C 0.171 176.839 176.600 0.114 0.000 0.944 48 K CA -0.827 55.496 56.287 0.060 0.000 0.829 48 K CB 2.483 34.984 32.500 0.002 0.000 1.125 48 K HN 0.112 nan 8.250 nan 0.000 0.430 49 V N 1.737 121.683 119.914 0.052 0.000 2.508 49 V HA 0.266 4.388 4.120 0.003 0.000 0.281 49 V C 0.893 176.847 176.094 -0.233 0.000 1.041 49 V CA -0.156 62.086 62.300 -0.096 0.000 1.016 49 V CB 0.789 32.578 31.823 -0.056 0.000 0.984 49 V HN 0.863 nan 8.190 nan 0.000 0.478 50 G N 3.363 111.629 108.800 -0.890 0.000 2.489 50 G HA2 0.690 4.652 3.960 0.003 0.000 0.327 50 G HA3 0.690 4.652 3.960 0.003 0.000 0.327 50 G C -0.672 173.663 174.900 -0.942 0.000 1.189 50 G CA -0.456 43.841 45.100 -1.339 0.000 0.962 50 G HN 0.598 nan 8.290 nan 0.000 0.486 51 T N -0.289 113.928 114.554 -0.561 0.000 2.861 51 T HA 0.562 4.914 4.350 0.003 0.000 0.287 51 T C -0.754 173.665 174.700 -0.468 0.000 1.003 51 T CA -0.339 61.510 62.100 -0.419 0.000 0.977 51 T CB 1.935 70.583 68.868 -0.366 0.000 0.996 51 T HN 0.368 nan 8.240 nan 0.000 0.448 52 V N 4.048 123.533 119.914 -0.715 0.000 2.540 52 V HA 0.470 4.592 4.120 0.003 0.000 0.302 52 V C -0.786 174.890 176.094 -0.697 0.000 1.035 52 V CA -0.880 60.985 62.300 -0.725 0.000 0.873 52 V CB 1.632 32.798 31.823 -1.094 0.000 0.992 52 V HN 0.867 nan 8.190 nan 0.000 0.428 53 H N 5.007 123.953 119.070 -0.206 0.000 2.529 53 H HA 0.662 5.220 4.556 0.003 0.000 0.348 53 H C -0.949 174.326 175.328 -0.088 0.000 1.079 53 H CA -0.425 55.547 56.048 -0.127 0.000 1.198 53 H CB 2.524 32.229 29.762 -0.095 0.000 1.521 53 H HN 0.456 nan 8.280 nan 0.000 0.514 54 I N 1.930 122.528 120.570 0.046 0.000 2.608 54 I HA 0.305 4.477 4.170 0.003 0.000 0.295 54 I C -0.276 175.839 176.117 -0.003 0.000 1.049 54 I CA -0.538 60.793 61.300 0.052 0.000 1.063 54 I CB 2.172 40.225 38.000 0.089 0.000 1.248 54 I HN 0.596 nan 8.210 nan 0.000 0.424 55 S N 4.511 120.166 115.700 -0.075 0.000 2.550 55 S HA 0.746 5.218 4.470 0.003 0.000 0.270 55 S C -1.497 172.918 174.600 -0.309 0.000 1.145 55 S CA -0.765 57.277 58.200 -0.264 0.000 0.852 55 S CB 2.158 65.252 63.200 -0.177 0.000 1.119 55 S HN 0.670 nan 8.310 nan 0.000 0.465 56 Y N 1.826 121.700 120.300 -0.710 0.000 2.592 56 Y HA 0.628 5.179 4.550 0.002 0.000 0.334 56 Y C -1.846 173.842 175.900 -0.353 0.000 1.136 56 Y CA -0.512 57.284 58.100 -0.507 0.000 1.042 56 Y CB 1.619 39.707 38.460 -0.621 0.000 1.325 56 Y HN 1.124 nan 8.280 nan 0.000 0.457 57 N N 1.579 119.718 118.700 -0.935 0.000 2.396 57 N HA 0.181 4.923 4.740 0.003 0.000 0.275 57 N C -0.674 174.230 175.510 -1.009 0.000 1.218 57 N CA -0.148 52.449 53.050 -0.755 0.000 0.812 57 N CB 1.857 40.144 38.487 -0.333 0.000 1.592 57 N HN 0.664 nan 8.380 nan 0.000 0.480 58 S N -0.064 115.355 115.700 -0.469 0.000 2.555 58 S HA -0.014 4.458 4.470 0.003 0.000 0.230 58 S C 1.414 175.911 174.600 -0.171 0.000 0.978 58 S CA 0.473 58.531 58.200 -0.238 0.000 0.934 58 S CB -0.308 62.929 63.200 0.061 0.000 0.766 58 S HN 0.376 nan 8.310 nan 0.000 0.533 59 V N 1.788 121.600 119.914 -0.169 0.000 2.374 59 V HA 0.131 4.253 4.120 0.003 0.000 0.241 59 V C 3.067 179.076 176.094 -0.143 0.000 1.034 59 V CA 1.341 63.574 62.300 -0.110 0.000 1.037 59 V CB -1.328 30.452 31.823 -0.072 0.000 0.682 59 V HN 0.591 nan 8.190 nan 0.000 0.463 60 A N -0.974 121.729 122.820 -0.196 0.000 1.969 60 A HA -0.156 4.166 4.320 0.003 0.000 0.218 60 A C 1.352 178.828 177.584 -0.180 0.000 1.169 60 A CA 1.287 53.219 52.037 -0.175 0.000 0.635 60 A CB -0.429 18.462 19.000 -0.182 0.000 0.810 60 A HN 0.593 nan 8.150 nan 0.000 0.445 61 K N -1.654 118.580 120.400 -0.276 0.000 3.150 61 K HA -0.187 4.135 4.320 0.003 0.000 0.267 61 K C -0.070 176.503 176.600 -0.045 0.000 1.028 61 K CA 1.007 57.201 56.287 -0.154 0.000 0.753 61 K CB -1.275 31.187 32.500 -0.064 0.000 1.288 61 K HN 0.635 nan 8.250 nan 0.000 0.473 62 R N 1.343 121.790 120.500 -0.089 0.000 2.500 62 R HA 0.306 4.648 4.340 0.003 0.000 0.299 62 R C -1.382 175.002 176.300 0.141 0.000 1.038 62 R CA -0.866 55.247 56.100 0.022 0.000 0.903 62 R CB 0.867 31.143 30.300 -0.040 0.000 1.177 62 R HN 0.117 nan 8.270 nan 0.000 0.455 63 L N 3.206 124.593 121.223 0.275 0.000 2.276 63 L HA 0.516 4.858 4.340 0.003 0.000 0.286 63 L C -1.131 175.852 176.870 0.187 0.000 1.061 63 L CA 0.540 55.552 54.840 0.287 0.000 0.807 63 L CB 1.580 43.831 42.059 0.320 0.000 1.177 63 L HN 0.608 nan 8.230 nan 0.000 0.429 64 S N 3.344 119.118 115.700 0.123 0.000 2.570 64 S HA 0.981 5.453 4.470 0.003 0.000 0.286 64 S C -0.939 173.714 174.600 0.088 0.000 1.099 64 S CA -0.382 57.874 58.200 0.094 0.000 0.913 64 S CB 1.873 65.099 63.200 0.045 0.000 1.085 64 S HN 0.947 nan 8.310 nan 0.000 0.480 65 A N 0.905 123.772 122.820 0.077 0.000 2.539 65 A HA 0.901 5.223 4.320 0.003 0.000 0.296 65 A C -1.444 176.156 177.584 0.027 0.000 1.073 65 A CA -0.822 51.247 52.037 0.053 0.000 0.700 65 A CB 1.684 20.719 19.000 0.059 0.000 1.296 65 A HN 0.922 nan 8.150 nan 0.000 0.405 66 V N 1.614 121.533 119.914 0.009 0.000 2.841 66 V HA 0.740 4.862 4.120 0.003 0.000 0.310 66 V C -1.470 174.589 176.094 -0.059 0.000 1.090 66 V CA -0.407 61.898 62.300 0.008 0.000 0.930 66 V CB 2.021 33.877 31.823 0.055 0.000 1.014 66 V HN 0.980 nan 8.190 nan 0.000 0.425 67 V N 5.822 125.691 119.914 -0.076 0.000 2.604 67 V HA 0.898 5.020 4.120 0.003 0.000 0.305 67 V C -0.136 175.919 176.094 -0.064 0.000 1.043 67 V CA 0.055 62.266 62.300 -0.148 0.000 0.888 67 V CB 1.983 33.643 31.823 -0.271 0.000 0.995 67 V HN 1.170 nan 8.190 nan 0.000 0.429 68 S N 3.507 119.106 115.700 -0.167 0.000 2.607 68 S HA 0.868 5.340 4.470 0.003 0.000 0.273 68 S C -1.601 172.800 174.600 -0.332 0.000 1.148 68 S CA -0.798 57.345 58.200 -0.094 0.000 0.833 68 S CB 1.892 65.099 63.200 0.012 0.000 1.130 68 S HN 0.444 nan 8.310 nan 0.000 0.470 69 Y N -0.096 120.234 120.300 0.050 0.000 2.605 69 Y HA 0.673 5.224 4.550 0.003 0.000 0.343 69 Y C 0.736 176.642 175.900 0.010 0.000 1.036 69 Y CA -0.958 57.145 58.100 0.006 0.000 1.065 69 Y CB 1.858 40.334 38.460 0.026 0.000 1.288 69 Y HN 0.808 nan 8.280 nan 0.000 0.481 70 S N 0.675 116.471 115.700 0.159 0.000 2.563 70 S HA 0.298 4.770 4.470 0.003 0.000 0.294 70 S C 1.202 175.858 174.600 0.094 0.000 1.279 70 S CA 1.342 59.598 58.200 0.093 0.000 1.069 70 S CB -0.441 62.797 63.200 0.063 0.000 0.828 70 S HN 1.272 nan 8.310 nan 0.000 0.497 71 G N 3.919 112.761 108.800 0.070 0.000 2.396 71 G HA2 -0.273 3.689 3.960 0.003 0.000 0.242 71 G HA3 -0.273 3.689 3.960 0.003 0.000 0.242 71 G C 0.475 175.415 174.900 0.067 0.000 1.069 71 G CA 0.452 45.586 45.100 0.056 0.000 0.633 71 G HN 0.921 nan 8.290 nan 0.000 0.517 72 S N 0.420 116.182 115.700 0.104 0.000 2.655 72 S HA 0.640 5.112 4.470 0.003 0.000 0.265 72 S C 0.798 175.467 174.600 0.116 0.000 1.240 72 S CA 0.233 58.501 58.200 0.113 0.000 0.986 72 S CB 1.378 64.678 63.200 0.167 0.000 0.985 72 S HN 1.487 nan 8.310 nan 0.000 0.562 73 S N 0.929 116.694 115.700 0.109 0.000 2.617 73 S HA 0.514 4.986 4.470 0.003 0.000 0.269 73 S C 0.104 174.788 174.600 0.141 0.000 1.292 73 S CA -0.755 57.505 58.200 0.101 0.000 1.010 73 S CB 0.766 64.012 63.200 0.077 0.000 0.944 73 S HN 0.751 nan 8.310 nan 0.000 0.536 74 S N 1.014 116.782 115.700 0.113 0.000 2.690 74 S HA 0.686 5.158 4.470 0.003 0.000 0.291 74 S C -0.431 174.243 174.600 0.125 0.000 1.138 74 S CA -0.763 57.509 58.200 0.121 0.000 1.013 74 S CB 0.993 64.242 63.200 0.081 0.000 1.053 74 S HN 0.794 nan 8.310 nan 0.000 0.539 75 T N 2.189 116.823 114.554 0.134 0.000 2.807 75 T HA 0.675 5.027 4.350 0.003 0.000 0.279 75 T C -0.138 174.607 174.700 0.076 0.000 0.993 75 T CA -0.633 61.544 62.100 0.129 0.000 0.970 75 T CB 1.314 70.300 68.868 0.197 0.000 0.950 75 T HN 0.922 nan 8.240 nan 0.000 0.441 76 T N -0.530 114.068 114.554 0.073 0.000 2.912 76 T HA 0.834 5.186 4.350 0.003 0.000 0.288 76 T C -0.757 173.987 174.700 0.072 0.000 1.030 76 T CA -0.911 61.224 62.100 0.059 0.000 1.020 76 T CB 1.855 70.753 68.868 0.050 0.000 1.056 76 T HN 0.510 nan 8.240 nan 0.000 0.480 77 V N 0.803 120.761 119.914 0.073 0.000 2.932 77 V HA 0.764 4.886 4.120 0.003 0.000 0.307 77 V C -1.275 174.883 176.094 0.107 0.000 1.147 77 V CA -0.292 62.065 62.300 0.095 0.000 0.951 77 V CB 2.376 34.261 31.823 0.104 0.000 1.031 77 V HN 1.257 nan 8.190 nan 0.000 0.426 78 S N 4.308 120.086 115.700 0.129 0.000 2.627 78 S HA 0.841 5.313 4.470 0.003 0.000 0.283 78 S C -2.002 172.746 174.600 0.247 0.000 1.127 78 S CA -0.487 57.806 58.200 0.154 0.000 0.863 78 S CB 2.010 65.270 63.200 0.099 0.000 1.121 78 S HN 0.890 nan 8.310 nan 0.000 0.479 79 Y N 1.066 121.412 120.300 0.077 0.000 2.442 79 Y HA 0.343 4.894 4.550 0.001 0.000 0.330 79 Y C -1.829 174.121 175.900 0.084 0.000 1.100 79 Y CA -1.020 57.126 58.100 0.075 0.000 1.034 79 Y CB 1.205 39.715 38.460 0.083 0.000 1.285 79 Y HN 0.555 nan 8.280 nan 0.000 0.440 80 D N 4.700 124.774 120.400 -0.543 0.000 2.325 80 D HA 0.424 5.066 4.640 0.003 0.000 0.251 80 D C -0.997 174.975 176.300 -0.547 0.000 1.196 80 D CA 0.596 54.354 54.000 -0.404 0.000 0.866 80 D CB 1.562 42.190 40.800 -0.286 0.000 1.101 80 D HN 0.355 nan 8.370 nan 0.000 0.476 81 V N 2.417 122.231 119.914 -0.167 0.000 2.924 81 V HA 0.187 4.309 4.120 0.003 0.000 0.300 81 V C -1.762 174.401 176.094 0.115 0.000 1.227 81 V CA -0.879 61.403 62.300 -0.031 0.000 0.954 81 V CB 2.633 34.537 31.823 0.134 0.000 1.055 81 V HN 0.335 nan 8.190 nan 0.000 0.429 82 D N 5.359 125.795 120.400 0.060 0.000 2.428 82 D HA 0.313 4.955 4.640 0.003 0.000 0.221 82 D C 1.135 177.451 176.300 0.026 0.000 1.123 82 D CA -0.138 53.901 54.000 0.065 0.000 0.869 82 D CB 1.211 41.994 40.800 -0.028 0.000 1.032 82 D HN 0.561 nan 8.370 nan 0.000 0.506 83 L N 3.311 124.551 121.223 0.028 0.000 2.127 83 L HA -0.177 4.165 4.340 0.003 0.000 0.211 83 L C 1.913 178.739 176.870 -0.075 0.000 1.089 83 L CA 0.763 55.547 54.840 -0.094 0.000 0.757 83 L CB -0.324 41.529 42.059 -0.342 0.000 0.899 83 L HN 0.391 nan 8.230 nan 0.000 0.434 84 N N 0.276 118.888 118.700 -0.148 0.000 2.381 84 N HA -0.162 4.580 4.740 0.003 0.000 0.182 84 N C 1.410 176.839 175.510 -0.134 0.000 1.025 84 N CA 0.806 53.719 53.050 -0.227 0.000 0.888 84 N CB 0.031 38.128 38.487 -0.651 0.000 0.965 84 N HN 0.212 nan 8.380 nan 0.000 0.438 85 N N -0.853 117.789 118.700 -0.096 0.000 2.515 85 N HA 0.003 4.745 4.740 0.003 0.000 0.185 85 N C 0.917 176.426 175.510 -0.002 0.000 1.109 85 N CA 0.362 53.388 53.050 -0.040 0.000 0.903 85 N CB 0.428 38.897 38.487 -0.030 0.000 0.969 85 N HN 0.156 nan 8.380 nan 0.000 0.450 86 V N -0.202 119.713 119.914 0.003 0.000 2.854 86 V HA 0.228 4.350 4.120 0.003 0.000 0.236 86 V C 0.869 176.985 176.094 0.037 0.000 1.157 86 V CA 0.356 62.674 62.300 0.030 0.000 1.187 86 V CB 0.349 32.197 31.823 0.042 0.000 0.949 86 V HN -0.004 nan 8.190 nan 0.000 0.488 87 L N 2.036 123.277 121.223 0.030 0.000 2.360 87 L HA 0.439 4.780 4.340 0.003 0.000 0.271 87 L C -2.076 174.836 176.870 0.071 0.000 1.057 87 L CA -1.736 53.133 54.840 0.048 0.000 0.803 87 L CB 1.133 43.215 42.059 0.039 0.000 1.207 87 L HN 0.146 nan 8.230 nan 0.000 0.445 88 P HA 0.051 nan 4.420 nan 0.000 0.274 88 P C -0.174 177.228 177.300 0.171 0.000 1.260 88 P CA -0.236 62.946 63.100 0.136 0.000 0.793 88 P CB 0.718 32.505 31.700 0.146 0.000 1.048 89 E N -0.806 119.526 120.200 0.220 0.000 2.152 89 E HA -0.097 4.255 4.350 0.003 0.000 0.192 89 E C -0.084 176.598 176.600 0.137 0.000 0.983 89 E CA 1.130 57.659 56.400 0.214 0.000 0.818 89 E CB -0.012 29.846 29.700 0.262 0.000 0.758 89 E HN 0.465 nan 8.360 nan 0.000 0.467 90 W N 0.975 122.400 121.300 0.208 0.000 2.573 90 W HA 0.348 5.010 4.660 0.003 0.000 0.326 90 W C -0.255 176.318 176.519 0.089 0.000 1.049 90 W CA -0.754 56.681 57.345 0.150 0.000 1.220 90 W CB 1.367 30.859 29.460 0.053 0.000 1.373 90 W HN -0.273 nan 8.180 nan 0.000 0.507 91 V N 0.314 120.410 119.914 0.303 0.000 3.160 91 V HA 0.690 4.811 4.120 0.003 0.000 0.310 91 V C -0.610 175.545 176.094 0.102 0.000 1.181 91 V CA -1.825 60.561 62.300 0.143 0.000 1.047 91 V CB 2.062 33.917 31.823 0.055 0.000 1.068 91 V HN 0.581 nan 8.190 nan 0.000 0.441 92 R N 0.304 120.800 120.500 -0.007 0.000 2.732 92 R HA 0.852 5.194 4.340 0.003 0.000 0.278 92 R C -0.945 175.208 176.300 -0.244 0.000 0.976 92 R CA -0.591 55.465 56.100 -0.074 0.000 0.963 92 R CB 2.206 32.456 30.300 -0.084 0.000 1.150 92 R HN 0.985 nan 8.270 nan 0.000 0.478 93 V N -1.148 118.600 119.914 -0.276 0.000 2.715 93 V HA 1.003 5.125 4.120 0.003 0.000 0.310 93 V C -0.048 175.821 176.094 -0.375 0.000 1.054 93 V CA -0.394 61.614 62.300 -0.486 0.000 0.928 93 V CB 1.654 33.171 31.823 -0.509 0.000 1.007 93 V HN 0.906 nan 8.190 nan 0.000 0.437 94 G N 2.259 110.548 108.800 -0.851 0.000 2.606 94 G HA2 0.662 4.624 3.960 0.003 0.000 0.300 94 G HA3 0.662 4.624 3.960 0.003 0.000 0.300 94 G C -1.893 172.560 174.900 -0.745 0.000 1.360 94 G CA -1.016 43.666 45.100 -0.696 0.000 0.783 94 G HN 0.897 nan 8.290 nan 0.000 0.484 95 L N 0.799 121.731 121.223 -0.485 0.000 2.362 95 L HA 0.770 5.112 4.340 0.003 0.000 0.271 95 L C 0.232 177.083 176.870 -0.033 0.000 1.002 95 L CA -0.885 53.737 54.840 -0.364 0.000 0.818 95 L CB 2.346 43.946 42.059 -0.765 0.000 1.298 95 L HN 0.793 nan 8.230 nan 0.000 0.420 96 S N 1.356 117.020 115.700 -0.060 0.000 2.627 96 S HA 0.998 5.470 4.470 0.003 0.000 0.283 96 S C -0.930 173.574 174.600 -0.161 0.000 1.127 96 S CA -0.474 57.646 58.200 -0.133 0.000 0.863 96 S CB 2.664 65.678 63.200 -0.311 0.000 1.121 96 S HN 0.956 nan 8.310 nan 0.000 0.479 97 A N 0.806 123.544 122.820 -0.137 0.000 2.605 97 A HA 0.873 5.195 4.320 0.003 0.000 0.294 97 A C -0.441 177.099 177.584 -0.073 0.000 1.062 97 A CA -0.388 51.590 52.037 -0.097 0.000 0.682 97 A CB 1.033 19.981 19.000 -0.085 0.000 1.278 97 A HN 1.840 nan 8.150 nan 0.000 0.410 98 T N -1.281 113.247 114.554 -0.043 0.000 2.883 98 T HA 0.902 5.253 4.350 0.003 0.000 0.296 98 T C -0.128 174.567 174.700 -0.008 0.000 1.117 98 T CA -0.027 62.054 62.100 -0.031 0.000 1.006 98 T CB 1.546 70.393 68.868 -0.035 0.000 1.191 98 T HN 1.873 nan 8.240 nan 0.000 0.508 99 T N -2.053 112.492 114.554 -0.014 0.000 2.907 99 T HA 0.906 5.258 4.350 0.003 0.000 0.290 99 T C 0.350 175.020 174.700 -0.049 0.000 1.066 99 T CA -0.246 61.844 62.100 -0.016 0.000 1.012 99 T CB 1.650 70.518 68.868 0.000 0.000 1.184 99 T HN 1.170 nan 8.240 nan 0.000 0.522 100 G N -0.327 108.422 108.800 -0.086 0.000 3.265 100 G HA2 0.464 4.426 3.960 0.003 0.000 0.171 100 G HA3 0.464 4.426 3.960 0.003 0.000 0.171 100 G C 0.395 175.184 174.900 -0.184 0.000 1.110 100 G CA -0.109 44.909 45.100 -0.138 0.000 0.855 100 G HN 0.800 nan 8.290 nan 0.000 0.658 101 L N -0.510 120.521 121.223 -0.321 0.000 2.046 101 L HA 0.255 4.597 4.340 0.003 0.000 0.208 101 L C 0.452 177.073 176.870 -0.415 0.000 1.077 101 L CA 1.129 55.706 54.840 -0.439 0.000 0.747 101 L CB -0.694 40.956 42.059 -0.683 0.000 0.896 101 L HN 0.338 nan 8.230 nan 0.000 0.432 102 Y N 0.209 120.399 120.300 -0.184 0.000 2.488 102 Y HA 0.567 5.119 4.550 0.003 0.000 0.325 102 Y C 0.385 176.219 175.900 -0.110 0.000 1.204 102 Y CA -1.370 56.639 58.100 -0.152 0.000 1.229 102 Y CB 0.678 39.009 38.460 -0.216 0.000 1.274 102 Y HN 0.067 nan 8.280 nan 0.000 0.493 103 K N -0.033 120.442 120.400 0.125 0.000 2.499 103 K HA 0.781 5.103 4.320 0.003 0.000 0.277 103 K C -1.706 174.937 176.600 0.073 0.000 1.025 103 K CA -1.017 55.311 56.287 0.069 0.000 0.900 103 K CB 3.431 35.963 32.500 0.053 0.000 1.494 103 K HN 0.770 nan 8.250 nan 0.000 0.442 104 E N -0.204 120.037 120.200 0.068 0.000 2.403 104 E HA 0.129 4.481 4.350 0.003 0.000 0.280 104 E C -1.434 175.213 176.600 0.079 0.000 1.101 104 E CA -0.969 55.478 56.400 0.079 0.000 0.856 104 E CB 1.265 31.025 29.700 0.100 0.000 1.303 104 E HN 0.728 nan 8.360 nan 0.000 0.441 105 T N -0.194 114.413 114.554 0.089 0.000 2.907 105 T HA 0.359 4.711 4.350 0.003 0.000 0.298 105 T C -0.161 174.598 174.700 0.098 0.000 1.017 105 T CA -0.520 61.630 62.100 0.084 0.000 1.118 105 T CB 0.065 68.984 68.868 0.084 0.000 0.948 105 T HN 0.486 nan 8.240 nan 0.000 0.531 106 N N 1.706 120.442 118.700 0.060 0.000 3.012 106 N HA 0.270 5.012 4.740 0.003 0.000 0.270 106 N C -1.013 174.505 175.510 0.014 0.000 1.469 106 N CA -0.559 52.522 53.050 0.052 0.000 0.928 106 N CB 0.951 39.440 38.487 0.004 0.000 1.219 106 N HN 0.595 nan 8.380 nan 0.000 0.492 107 T N 1.617 116.216 114.554 0.076 0.000 2.767 107 T HA 0.342 4.693 4.350 0.003 0.000 0.288 107 T C 0.186 174.953 174.700 0.111 0.000 0.963 107 T CA -0.339 61.783 62.100 0.038 0.000 1.019 107 T CB 0.994 69.900 68.868 0.063 0.000 0.923 107 T HN 0.118 nan 8.240 nan 0.000 0.468 108 I N 4.434 125.016 120.570 0.020 0.000 2.336 108 I HA 0.269 4.441 4.170 0.003 0.000 0.292 108 I C 0.902 177.181 176.117 0.269 0.000 0.991 108 I CA -0.514 60.867 61.300 0.135 0.000 1.227 108 I CB 1.380 39.346 38.000 -0.056 0.000 1.366 108 I HN 0.651 nan 8.210 nan 0.000 0.466 109 L N 4.121 125.571 121.223 0.378 0.000 2.408 109 L HA 0.116 4.458 4.340 0.003 0.000 0.215 109 L C 0.676 177.827 176.870 0.468 0.000 1.081 109 L CA 0.440 55.505 54.840 0.375 0.000 0.840 109 L CB 0.036 42.231 42.059 0.228 0.000 1.002 109 L HN 0.802 nan 8.230 nan 0.000 0.468 110 S N -2.349 113.673 115.700 0.537 0.000 2.587 110 S HA 0.522 4.994 4.470 0.003 0.000 0.269 110 S C -2.219 172.788 174.600 0.679 0.000 1.154 110 S CA -0.742 57.729 58.200 0.452 0.000 0.824 110 S CB 2.219 65.573 63.200 0.257 0.000 1.118 110 S HN 0.140 nan 8.310 nan 0.000 0.462 111 W N 2.050 123.583 121.300 0.388 0.000 3.827 111 W HA 0.648 5.310 4.660 0.003 0.000 0.307 111 W C -1.389 175.268 176.519 0.229 0.000 1.204 111 W CA -0.101 57.519 57.345 0.460 0.000 1.250 111 W CB 1.284 31.185 29.460 0.735 0.000 1.281 111 W HN 1.366 nan 8.180 nan 0.000 0.494 112 S N 4.370 120.147 115.700 0.128 0.000 2.632 112 S HA 0.921 5.393 4.470 0.003 0.000 0.289 112 S C -1.559 172.737 174.600 -0.506 0.000 1.115 112 S CA -0.689 57.271 58.200 -0.400 0.000 0.889 112 S CB 2.910 65.999 63.200 -0.183 0.000 1.116 112 S HN 0.818 nan 8.310 nan 0.000 0.486 113 F N 0.240 119.490 119.950 -1.165 0.000 2.635 113 F HA 0.630 5.159 4.527 0.003 0.000 0.314 113 F C -1.466 173.935 175.800 -0.665 0.000 1.119 113 F CA 0.011 57.462 58.000 -0.915 0.000 1.000 113 F CB 1.840 40.069 39.000 -1.284 0.000 1.278 113 F HN 0.779 nan 8.300 nan 0.000 0.446 114 T N 3.444 117.397 114.554 -1.002 0.000 2.886 114 T HA 0.665 5.017 4.350 0.003 0.000 0.292 114 T C -1.197 173.006 174.700 -0.828 0.000 1.012 114 T CA -0.789 60.944 62.100 -0.611 0.000 0.982 114 T CB 1.663 70.388 68.868 -0.238 0.000 1.018 114 T HN 0.701 nan 8.240 nan 0.000 0.451 115 S N 2.103 117.571 115.700 -0.386 0.000 2.548 115 S HA 0.879 5.351 4.470 0.003 0.000 0.286 115 S C -1.377 173.221 174.600 -0.004 0.000 1.098 115 S CA -1.090 57.044 58.200 -0.109 0.000 0.930 115 S CB 1.996 65.288 63.200 0.154 0.000 1.070 115 S HN 0.481 nan 8.310 nan 0.000 0.480 116 K N 0.631 121.046 120.400 0.025 0.000 2.464 116 K HA 0.723 5.045 4.320 0.003 0.000 0.253 116 K C -1.857 174.751 176.600 0.014 0.000 0.933 116 K CA -0.526 55.766 56.287 0.007 0.000 0.801 116 K CB 2.069 34.557 32.500 -0.021 0.000 1.271 116 K HN 0.563 nan 8.250 nan 0.000 0.430 117 L N 2.261 123.466 121.223 -0.030 0.000 2.406 117 L HA 0.538 4.880 4.340 0.003 0.000 0.270 117 L C -1.506 175.291 176.870 -0.121 0.000 0.982 117 L CA -0.403 54.379 54.840 -0.097 0.000 0.843 117 L CB 1.339 43.279 42.059 -0.197 0.000 1.225 117 L HN 0.516 nan 8.230 nan 0.000 0.412 118 K N 2.620 122.943 120.400 -0.128 0.000 2.221 118 K HA 0.820 5.142 4.320 0.003 0.000 0.258 118 K C -0.489 176.002 176.600 -0.181 0.000 0.944 118 K CA -0.206 56.008 56.287 -0.121 0.000 0.823 118 K CB 1.469 33.923 32.500 -0.076 0.000 1.113 118 K HN 0.733 nan 8.250 nan 0.000 0.431 119 T N 0.054 114.516 114.554 -0.154 0.000 2.950 119 T HA 0.259 4.611 4.350 0.003 0.000 0.288 119 T C 0.717 175.356 174.700 -0.101 0.000 1.035 119 T CA -0.663 61.339 62.100 -0.164 0.000 1.028 119 T CB 1.098 69.873 68.868 -0.155 0.000 1.109 119 T HN 0.635 nan 8.240 nan 0.000 0.514 120 N N 0.291 118.939 118.700 -0.087 0.000 2.550 120 N HA -0.089 4.653 4.740 0.003 0.000 0.186 120 N C 1.415 176.900 175.510 -0.041 0.000 1.110 120 N CA 0.743 53.761 53.050 -0.053 0.000 0.912 120 N CB -0.431 38.032 38.487 -0.040 0.000 0.968 120 N HN 0.649 nan 8.380 nan 0.000 0.448 121 S N 0.968 116.641 115.700 -0.045 0.000 2.786 121 S HA 0.032 4.504 4.470 0.003 0.000 0.223 121 S C 0.978 175.562 174.600 -0.027 0.000 0.956 121 S CA -0.353 57.827 58.200 -0.032 0.000 0.961 121 S CB -1.624 61.557 63.200 -0.031 0.000 0.784 121 S HN 0.482 nan 8.310 nan 0.000 0.519 122 I N -1.127 119.426 120.570 -0.030 0.000 2.925 122 I HA -0.302 3.870 4.170 0.003 0.000 0.138 122 I C 0.576 176.680 176.117 -0.021 0.000 0.906 122 I CA 0.299 61.583 61.300 -0.026 0.000 2.739 122 I CB -2.785 35.201 38.000 -0.022 0.000 0.739 122 I HN 0.429 nan 8.210 nan 0.000 0.370 123 A N 1.321 124.128 122.820 -0.022 0.000 2.498 123 A HA 0.216 4.538 4.320 0.003 0.000 0.239 123 A C 0.809 178.380 177.584 -0.023 0.000 1.068 123 A CA -0.061 51.965 52.037 -0.017 0.000 0.766 123 A CB 0.150 19.142 19.000 -0.014 0.000 1.003 123 A HN 0.541 nan 8.150 nan 0.000 0.497 124 D N 0.633 121.022 120.400 -0.018 0.000 2.354 124 D HA 0.321 4.963 4.640 0.003 0.000 0.238 124 D C 0.789 177.073 176.300 -0.025 0.000 1.250 124 D CA 0.870 54.857 54.000 -0.022 0.000 0.911 124 D CB 0.582 41.372 40.800 -0.017 0.000 1.163 124 D HN 0.749 nan 8.370 nan 0.000 0.456 125 A N 1.500 124.302 122.820 -0.030 0.000 2.531 125 A HA -0.040 4.282 4.320 0.003 0.000 0.236 125 A C 0.671 178.246 177.584 -0.015 0.000 1.062 125 A CA -0.169 51.847 52.037 -0.034 0.000 0.760 125 A CB 0.057 19.035 19.000 -0.036 0.000 0.995 125 A HN 0.514 nan 8.150 nan 0.000 0.501 126 N N 0.814 119.507 118.700 -0.013 0.000 2.492 126 N HA 0.281 5.023 4.740 0.003 0.000 0.260 126 N C -0.260 175.267 175.510 0.028 0.000 1.215 126 N CA 0.951 54.014 53.050 0.022 0.000 0.923 126 N CB 0.565 39.072 38.487 0.034 0.000 1.092 126 N HN 0.880 nan 8.380 nan 0.000 0.448 127 S N 3.260 118.993 115.700 0.056 0.000 2.556 127 S HA 0.593 5.065 4.470 0.003 0.000 0.271 127 S C -1.251 173.412 174.600 0.105 0.000 1.135 127 S CA -1.041 57.194 58.200 0.059 0.000 0.858 127 S CB 1.581 64.794 63.200 0.022 0.000 1.114 127 S HN 0.478 nan 8.310 nan 0.000 0.468 128 L N 2.388 123.681 121.223 0.117 0.000 2.436 128 L HA 0.628 4.970 4.340 0.003 0.000 0.268 128 L C -1.943 174.986 176.870 0.098 0.000 0.974 128 L CA -0.273 54.664 54.840 0.161 0.000 0.826 128 L CB 1.945 44.166 42.059 0.268 0.000 1.291 128 L HN 1.193 nan 8.230 nan 0.000 0.406 129 H N 4.728 123.776 119.070 -0.037 0.000 2.667 129 H HA 0.654 5.212 4.556 0.003 0.000 0.353 129 H C -1.429 173.794 175.328 -0.174 0.000 1.072 129 H CA -0.422 55.516 56.048 -0.183 0.000 1.214 129 H CB 1.558 31.215 29.762 -0.175 0.000 1.600 129 H HN 0.428 nan 8.280 nan 0.000 0.527 130 F N 1.464 120.780 119.950 -1.056 0.000 2.603 130 F HA 0.770 5.298 4.527 0.003 0.000 0.317 130 F C -1.110 173.891 175.800 -1.332 0.000 1.066 130 F CA -1.074 56.234 58.000 -1.153 0.000 0.941 130 F CB 1.810 40.061 39.000 -1.248 0.000 1.291 130 F HN 0.465 nan 8.300 nan 0.000 0.472 131 S N 1.508 116.731 115.700 -0.796 0.000 2.619 131 S HA 0.753 5.225 4.470 0.003 0.000 0.280 131 S C -1.926 172.329 174.600 -0.575 0.000 1.150 131 S CA -0.447 57.396 58.200 -0.596 0.000 0.978 131 S CB 0.521 63.586 63.200 -0.224 0.000 1.041 131 S HN 0.485 nan 8.310 nan 0.000 0.485 132 F N 3.704 123.629 119.950 -0.043 0.000 2.460 132 F HA 0.537 5.065 4.527 0.003 0.000 0.341 132 F C 1.137 176.804 175.800 -0.222 0.000 1.130 132 F CA -1.060 56.806 58.000 -0.225 0.000 0.962 132 F CB 1.383 40.071 39.000 -0.520 0.000 1.171 132 F HN 0.496 nan 8.300 nan 0.000 0.436 133 N N 1.416 120.112 118.700 -0.007 0.000 2.250 133 N HA 0.107 4.849 4.740 0.003 0.000 0.190 133 N C 0.093 175.601 175.510 -0.003 0.000 1.116 133 N CA 0.357 53.415 53.050 0.013 0.000 0.881 133 N CB 0.849 39.359 38.487 0.039 0.000 1.006 133 N HN 0.673 nan 8.380 nan 0.000 0.491 134 Q N -0.995 118.759 119.800 -0.077 0.000 2.857 134 Q HA 0.450 4.792 4.340 0.003 0.000 0.319 134 Q C -1.516 174.319 176.000 -0.276 0.000 0.963 134 Q CA -0.670 55.100 55.803 -0.055 0.000 0.770 134 Q CB 1.995 30.775 28.738 0.070 0.000 1.492 134 Q HN -0.090 nan 8.270 nan 0.000 0.493 135 F N 0.120 120.110 119.950 0.067 0.000 2.508 135 F HA 0.394 4.922 4.527 0.003 0.000 0.325 135 F C 0.479 176.273 175.800 -0.010 0.000 1.090 135 F CA -0.652 57.343 58.000 -0.009 0.000 0.945 135 F CB 2.016 40.988 39.000 -0.048 0.000 1.156 135 F HN 0.297 nan 8.300 nan 0.000 0.463 136 S N 1.282 117.057 115.700 0.125 0.000 2.572 136 S HA 0.012 4.484 4.470 0.003 0.000 0.279 136 S C 0.861 175.513 174.600 0.087 0.000 1.341 136 S CA -0.286 57.962 58.200 0.080 0.000 1.043 136 S CB 1.019 64.242 63.200 0.039 0.000 0.887 136 S HN 0.845 nan 8.310 nan 0.000 0.516 137 Q N 1.565 121.408 119.800 0.071 0.000 2.435 137 Q HA 0.080 4.421 4.340 0.003 0.000 0.207 137 Q C -0.357 175.679 176.000 0.060 0.000 0.956 137 Q CA 0.428 56.274 55.803 0.073 0.000 0.917 137 Q CB 0.126 28.909 28.738 0.074 0.000 0.997 137 Q HN 0.596 nan 8.270 nan 0.000 0.497 138 N N 0.938 119.664 118.700 0.042 0.000 2.727 138 N HA 0.202 4.944 4.740 0.003 0.000 0.252 138 N C -2.821 172.695 175.510 0.010 0.000 1.283 138 N CA -1.473 51.594 53.050 0.028 0.000 0.782 138 N CB 1.541 40.040 38.487 0.020 0.000 1.199 138 N HN -0.018 nan 8.380 nan 0.000 0.520 139 P HA 0.251 nan 4.420 nan 0.000 0.274 139 P C 0.244 177.519 177.300 -0.041 0.000 1.470 139 P CA -0.179 62.909 63.100 -0.020 0.000 1.001 139 P CB 0.779 32.466 31.700 -0.020 0.000 1.332 140 K N 1.565 121.925 120.400 -0.066 0.000 2.442 140 K HA -0.089 4.233 4.320 0.003 0.000 0.198 140 K C 0.695 177.156 176.600 -0.232 0.000 1.042 140 K CA 1.116 57.327 56.287 -0.126 0.000 0.958 140 K CB 0.042 32.458 32.500 -0.140 0.000 0.766 140 K HN 0.481 nan 8.250 nan 0.000 0.474 141 D N -0.044 120.254 120.400 -0.171 0.000 2.363 141 D HA 0.027 4.669 4.640 0.003 0.000 0.214 141 D C 0.152 176.365 176.300 -0.145 0.000 1.093 141 D CA 0.008 53.868 54.000 -0.234 0.000 0.837 141 D CB 0.044 40.776 40.800 -0.113 0.000 0.948 141 D HN 0.029 nan 8.370 nan 0.000 0.507 142 L N 0.468 121.677 121.223 -0.022 0.000 2.346 142 L HA 0.482 4.824 4.340 0.003 0.000 0.274 142 L C -0.196 176.723 176.870 0.081 0.000 1.007 142 L CA -1.138 53.722 54.840 0.033 0.000 0.818 142 L CB 2.552 44.624 42.059 0.021 0.000 1.284 142 L HN -0.220 nan 8.230 nan 0.000 0.424 143 I N 4.071 124.659 120.570 0.031 0.000 2.297 143 I HA 0.260 4.432 4.170 0.003 0.000 0.291 143 I C -0.358 175.760 176.117 0.001 0.000 1.033 143 I CA -0.203 61.090 61.300 -0.012 0.000 1.253 143 I CB 0.716 38.646 38.000 -0.117 0.000 1.396 143 I HN 0.304 nan 8.210 nan 0.000 0.476 144 L N 7.342 128.568 121.223 0.005 0.000 2.276 144 L HA 0.430 4.772 4.340 0.003 0.000 0.286 144 L C -0.166 176.702 176.870 -0.003 0.000 1.061 144 L CA -0.415 54.425 54.840 0.000 0.000 0.807 144 L CB 0.858 42.922 42.059 0.009 0.000 1.177 144 L HN 0.589 nan 8.230 nan 0.000 0.429 145 Q N 1.731 121.526 119.800 -0.008 0.000 2.377 145 Q HA 0.619 4.961 4.340 0.003 0.000 0.271 145 Q C 0.530 176.519 176.000 -0.018 0.000 1.077 145 Q CA -0.204 55.589 55.803 -0.016 0.000 0.820 145 Q CB 2.498 31.223 28.738 -0.021 0.000 1.347 145 Q HN 0.813 nan 8.270 nan 0.000 0.444 146 G N 2.262 111.049 108.800 -0.021 0.000 2.561 146 G HA2 -0.325 3.637 3.960 0.003 0.000 0.289 146 G HA3 -0.325 3.637 3.960 0.003 0.000 0.289 146 G C -0.019 174.881 174.900 -0.001 0.000 1.169 146 G CA 0.420 45.507 45.100 -0.021 0.000 0.980 146 G HN 0.731 nan 8.290 nan 0.000 0.550 147 D N 1.956 122.363 120.400 0.011 0.000 2.339 147 D HA 0.452 5.094 4.640 0.003 0.000 0.217 147 D C 1.498 177.887 176.300 0.149 0.000 1.050 147 D CA 0.893 54.923 54.000 0.051 0.000 0.856 147 D CB -0.163 40.663 40.800 0.043 0.000 0.922 147 D HN 0.874 nan 8.370 nan 0.000 0.518 148 A N 0.982 123.856 122.820 0.090 0.000 2.540 148 A HA 0.379 4.701 4.320 0.003 0.000 0.239 148 A C -0.069 177.635 177.584 0.200 0.000 1.061 148 A CA 0.214 52.297 52.037 0.077 0.000 0.758 148 A CB -0.403 18.577 19.000 -0.034 0.000 0.991 148 A HN 0.200 nan 8.150 nan 0.000 0.502 149 F N -0.624 119.277 119.950 -0.082 0.000 2.713 149 F HA 0.702 5.231 4.527 0.003 0.000 0.311 149 F C -0.292 175.459 175.800 -0.082 0.000 1.141 149 F CA -0.545 57.415 58.000 -0.067 0.000 0.939 149 F CB 0.999 39.974 39.000 -0.041 0.000 1.325 149 F HN 0.578 nan 8.300 nan 0.000 0.453 150 T N 0.030 114.528 114.554 -0.094 0.000 2.771 150 T HA 0.571 4.923 4.350 0.003 0.000 0.281 150 T C -0.723 173.968 174.700 -0.015 0.000 0.982 150 T CA -0.548 61.448 62.100 -0.172 0.000 0.978 150 T CB 1.279 70.131 68.868 -0.028 0.000 0.930 150 T HN 0.835 nan 8.240 nan 0.000 0.447 151 D N 1.709 122.042 120.400 -0.112 0.000 2.478 151 D HA 0.238 4.880 4.640 0.003 0.000 0.269 151 D C 1.407 177.761 176.300 0.089 0.000 1.232 151 D CA -0.587 53.460 54.000 0.077 0.000 1.059 151 D CB 0.339 41.157 40.800 0.029 0.000 1.104 151 D HN 0.459 nan 8.370 nan 0.000 0.566 152 S N -1.379 114.383 115.700 0.103 0.000 2.481 152 S HA -0.100 4.371 4.470 0.003 0.000 0.231 152 S C 0.749 175.391 174.600 0.071 0.000 0.996 152 S CA 0.367 58.616 58.200 0.082 0.000 0.942 152 S CB -0.267 62.979 63.200 0.076 0.000 0.768 152 S HN 0.443 nan 8.310 nan 0.000 0.520 153 D N 1.526 121.967 120.400 0.068 0.000 2.349 153 D HA 0.217 4.859 4.640 0.003 0.000 0.224 153 D C 1.453 177.803 176.300 0.084 0.000 1.029 153 D CA 0.782 54.823 54.000 0.068 0.000 0.879 153 D CB -0.174 40.663 40.800 0.062 0.000 0.906 153 D HN 0.588 nan 8.370 nan 0.000 0.528 154 G N 1.222 110.078 108.800 0.093 0.000 2.143 154 G HA2 -0.262 3.700 3.960 0.003 0.000 0.248 154 G HA3 -0.262 3.700 3.960 0.003 0.000 0.248 154 G C 0.101 175.128 174.900 0.212 0.000 0.991 154 G CA -0.320 44.865 45.100 0.142 0.000 0.689 154 G HN 0.220 nan 8.290 nan 0.000 0.522 155 N N -0.175 118.592 118.700 0.112 0.000 2.524 155 N HA 0.480 5.222 4.740 0.003 0.000 0.283 155 N C -0.062 175.360 175.510 -0.146 0.000 1.142 155 N CA -0.485 52.608 53.050 0.071 0.000 0.984 155 N CB 1.872 40.355 38.487 -0.006 0.000 1.155 155 N HN 0.313 nan 8.380 nan 0.000 0.467 156 L N 2.105 123.105 121.223 -0.373 0.000 2.260 156 L HA 0.203 4.545 4.340 0.003 0.000 0.289 156 L C -0.400 176.186 176.870 -0.473 0.000 1.057 156 L CA -0.081 54.365 54.840 -0.655 0.000 0.811 156 L CB 0.477 41.780 42.059 -1.261 0.000 1.184 156 L HN 0.281 nan 8.230 nan 0.000 0.429 157 Q N 6.121 125.564 119.800 -0.595 0.000 2.398 157 Q HA 0.238 4.579 4.340 0.003 0.000 0.251 157 Q C 0.720 176.510 176.000 -0.351 0.000 0.999 157 Q CA -0.175 55.319 55.803 -0.516 0.000 0.874 157 Q CB 1.708 29.931 28.738 -0.858 0.000 1.215 157 Q HN 0.854 nan 8.270 nan 0.000 0.470 158 L N 0.943 122.041 121.223 -0.209 0.000 2.156 158 L HA -0.063 4.278 4.340 0.003 0.000 0.208 158 L C 1.116 177.960 176.870 -0.043 0.000 1.095 158 L CA 1.058 55.815 54.840 -0.138 0.000 0.770 158 L CB -0.009 41.959 42.059 -0.153 0.000 0.914 158 L HN 0.531 nan 8.230 nan 0.000 0.439 159 T N -3.519 111.031 114.554 -0.006 0.000 2.930 159 T HA 0.344 4.696 4.350 0.003 0.000 0.290 159 T C -0.305 174.485 174.700 0.150 0.000 1.052 159 T CA -1.047 61.086 62.100 0.055 0.000 1.017 159 T CB 1.784 70.667 68.868 0.024 0.000 1.137 159 T HN -0.111 nan 8.240 nan 0.000 0.511 160 K N 1.015 121.505 120.400 0.150 0.000 2.489 160 K HA 0.391 4.713 4.320 0.003 0.000 0.278 160 K C 0.020 176.721 176.600 0.168 0.000 1.000 160 K CA -0.300 56.095 56.287 0.179 0.000 1.012 160 K CB 0.357 32.890 32.500 0.055 0.000 0.903 160 K HN 0.609 nan 8.250 nan 0.000 0.485 161 V N -0.597 119.458 119.914 0.233 0.000 2.789 161 V HA 0.430 4.552 4.120 0.003 0.000 0.311 161 V C 0.067 176.234 176.094 0.121 0.000 1.073 161 V CA -1.098 61.301 62.300 0.165 0.000 0.921 161 V CB 1.718 33.648 31.823 0.178 0.000 1.009 161 V HN 0.861 nan 8.190 nan 0.000 0.426 162 S N 2.386 118.129 115.700 0.071 0.000 2.596 162 S HA 0.165 4.637 4.470 0.003 0.000 0.260 162 S C 1.631 176.266 174.600 0.057 0.000 1.336 162 S CA 0.297 58.522 58.200 0.041 0.000 0.993 162 S CB 0.954 64.171 63.200 0.028 0.000 0.923 162 S HN 2.193 nan 8.310 nan 0.000 0.567 163 S N 0.671 116.392 115.700 0.034 0.000 2.420 163 S HA -0.190 4.282 4.470 0.003 0.000 0.237 163 S C 1.845 176.474 174.600 0.048 0.000 1.023 163 S CA 1.424 59.648 58.200 0.041 0.000 0.991 163 S CB -1.418 61.796 63.200 0.022 0.000 0.792 163 S HN 1.236 nan 8.310 nan 0.000 0.488 164 S N 0.343 116.067 115.700 0.041 0.000 2.562 164 S HA 0.401 4.873 4.470 0.003 0.000 0.221 164 S C 1.635 176.265 174.600 0.049 0.000 0.975 164 S CA 0.647 58.871 58.200 0.040 0.000 0.918 164 S CB -0.663 62.556 63.200 0.031 0.000 0.772 164 S HN 1.649 nan 8.310 nan 0.000 0.531 165 G N 0.833 109.671 108.800 0.063 0.000 2.157 165 G HA2 -0.223 3.739 3.960 0.003 0.000 0.239 165 G HA3 -0.223 3.739 3.960 0.003 0.000 0.239 165 G C -0.303 174.636 174.900 0.065 0.000 0.982 165 G CA 0.032 45.175 45.100 0.071 0.000 0.650 165 G HN 0.650 nan 8.290 nan 0.000 0.527 166 D N 2.048 122.482 120.400 0.056 0.000 2.343 166 D HA 0.439 5.081 4.640 0.003 0.000 0.255 166 D C -1.307 175.027 176.300 0.056 0.000 1.187 166 D CA -1.549 52.481 54.000 0.050 0.000 0.875 166 D CB 1.288 42.111 40.800 0.038 0.000 1.136 166 D HN 0.229 nan 8.370 nan 0.000 0.469 167 P HA 0.065 nan 4.420 nan 0.000 0.272 167 P C -0.690 176.638 177.300 0.048 0.000 1.223 167 P CA -0.355 62.781 63.100 0.060 0.000 0.784 167 P CB 0.728 32.464 31.700 0.060 0.000 0.923 168 Q N 0.330 120.157 119.800 0.044 0.000 2.306 168 Q HA 0.516 4.858 4.340 0.003 0.000 0.265 168 Q C 0.601 176.611 176.000 0.016 0.000 1.022 168 Q CA -0.645 55.173 55.803 0.026 0.000 0.853 168 Q CB 1.823 30.572 28.738 0.018 0.000 1.327 168 Q HN 0.556 nan 8.270 nan 0.000 0.449 169 G N 0.478 109.279 108.800 0.001 0.000 2.634 169 G HA2 0.204 4.166 3.960 0.003 0.000 0.255 169 G HA3 0.204 4.166 3.960 0.003 0.000 0.255 169 G C -0.124 174.758 174.900 -0.030 0.000 1.205 169 G CA -0.468 44.620 45.100 -0.020 0.000 0.884 169 G HN 0.905 nan 8.290 nan 0.000 0.549 170 N N -1.566 117.106 118.700 -0.048 0.000 2.727 170 N HA -0.196 4.546 4.740 0.003 0.000 0.249 170 N C -0.205 175.284 175.510 -0.035 0.000 1.048 170 N CA 0.809 53.829 53.050 -0.049 0.000 0.714 170 N CB -0.677 37.779 38.487 -0.052 0.000 0.959 170 N HN 0.515 nan 8.380 nan 0.000 0.544 171 S N -0.327 115.357 115.700 -0.027 0.000 2.532 171 S HA 0.797 5.269 4.470 0.003 0.000 0.301 171 S C -0.833 173.752 174.600 -0.025 0.000 1.083 171 S CA -0.581 57.609 58.200 -0.017 0.000 1.025 171 S CB 2.052 65.254 63.200 0.004 0.000 1.056 171 S HN 0.225 nan 8.310 nan 0.000 0.494 172 V N 3.101 122.998 119.914 -0.028 0.000 2.777 172 V HA 0.912 5.034 4.120 0.003 0.000 0.306 172 V C -0.196 175.873 176.094 -0.041 0.000 1.112 172 V CA 0.449 62.721 62.300 -0.046 0.000 0.917 172 V CB 1.418 33.204 31.823 -0.063 0.000 1.018 172 V HN 1.166 nan 8.190 nan 0.000 0.426 173 G N 5.601 114.369 108.800 -0.054 0.000 2.677 173 G HA2 0.802 4.764 3.960 0.003 0.000 0.291 173 G HA3 0.802 4.764 3.960 0.003 0.000 0.291 173 G C -1.770 173.087 174.900 -0.073 0.000 1.435 173 G CA -0.915 44.156 45.100 -0.048 0.000 0.826 173 G HN 0.809 nan 8.290 nan 0.000 0.491 174 R N -0.946 119.522 120.500 -0.053 0.000 2.739 174 R HA 0.778 5.120 4.340 0.003 0.000 0.271 174 R C -1.216 175.071 176.300 -0.022 0.000 1.010 174 R CA -0.977 55.108 56.100 -0.025 0.000 0.897 174 R CB 2.539 32.864 30.300 0.041 0.000 1.236 174 R HN 0.888 nan 8.270 nan 0.000 0.466 175 A N 2.612 125.413 122.820 -0.032 0.000 2.353 175 A HA 0.615 4.937 4.320 0.003 0.000 0.299 175 A C -0.902 176.716 177.584 0.056 0.000 1.089 175 A CA -0.703 51.328 52.037 -0.010 0.000 0.736 175 A CB 0.809 19.769 19.000 -0.067 0.000 1.195 175 A HN 0.532 nan 8.150 nan 0.000 0.447 176 L N 1.713 122.987 121.223 0.085 0.000 2.331 176 L HA 0.582 4.924 4.340 0.003 0.000 0.275 176 L C -0.183 176.802 176.870 0.191 0.000 1.022 176 L CA -0.783 54.116 54.840 0.098 0.000 0.812 176 L CB 1.374 43.412 42.059 -0.035 0.000 1.257 176 L HN 0.719 nan 8.230 nan 0.000 0.435 177 F N 0.631 120.621 119.950 0.067 0.000 2.471 177 F HA 0.044 4.573 4.527 0.003 0.000 0.353 177 F C 0.955 176.722 175.800 -0.055 0.000 1.113 177 F CA 0.049 57.969 58.000 -0.134 0.000 1.262 177 F CB 0.483 39.187 39.000 -0.493 0.000 1.146 177 F HN 0.343 nan 8.300 nan 0.000 0.578 178 Y N 4.191 123.939 120.300 -0.921 0.000 2.181 178 Y HA 0.045 4.597 4.550 0.003 0.000 0.288 178 Y C 1.271 176.913 175.900 -0.430 0.000 1.146 178 Y CA 1.415 59.161 58.100 -0.590 0.000 1.164 178 Y CB -0.462 37.643 38.460 -0.592 0.000 0.982 178 Y HN 0.574 nan 8.280 nan 0.000 0.515 179 A N 1.337 123.940 122.820 -0.363 0.000 2.409 179 A HA 0.342 4.664 4.320 0.003 0.000 0.262 179 A C -2.405 175.287 177.584 0.181 0.000 1.113 179 A CA -1.409 50.655 52.037 0.045 0.000 0.790 179 A CB -0.420 18.732 19.000 0.254 0.000 1.046 179 A HN 0.167 nan 8.150 nan 0.000 0.496 180 P HA 0.246 nan 4.420 nan 0.000 0.269 180 P C -0.783 176.816 177.300 0.498 0.000 1.215 180 P CA -0.063 63.202 63.100 0.274 0.000 0.780 180 P CB 0.644 32.453 31.700 0.181 0.000 0.898 181 V N 2.270 122.465 119.914 0.467 0.000 2.448 181 V HA 0.206 4.328 4.120 0.003 0.000 0.295 181 V C -0.006 176.210 176.094 0.203 0.000 1.025 181 V CA -0.485 62.038 62.300 0.371 0.000 0.859 181 V CB 1.042 33.028 31.823 0.271 0.000 0.988 181 V HN 0.572 nan 8.190 nan 0.000 0.431 182 H N 5.088 123.972 119.070 -0.310 0.000 2.782 182 H HA 0.378 4.936 4.556 0.003 0.000 0.285 182 H C 0.770 175.912 175.328 -0.310 0.000 1.093 182 H CA -0.396 55.130 56.048 -0.871 0.000 1.410 182 H CB 1.050 30.035 29.762 -1.294 0.000 1.439 182 H HN 0.795 nan 8.280 nan 0.000 0.469 183 I N 1.831 122.329 120.570 -0.120 0.000 4.227 183 I HA 0.320 4.492 4.170 0.003 0.000 0.334 183 I C -0.171 176.058 176.117 0.187 0.000 1.341 183 I CA -0.337 61.004 61.300 0.068 0.000 1.123 183 I CB 0.839 38.946 38.000 0.178 0.000 1.097 183 I HN 0.374 nan 8.210 nan 0.000 0.399 184 W N 2.669 123.802 121.300 -0.278 0.000 3.066 184 W HA 0.462 5.125 4.660 0.005 0.000 0.330 184 W C -1.848 174.464 176.519 -0.345 0.000 1.253 184 W CA -0.571 56.632 57.345 -0.237 0.000 1.187 184 W CB 2.149 31.572 29.460 -0.062 0.000 1.434 184 W HN 0.183 nan 8.180 nan 0.000 0.572 185 E N -0.099 119.626 120.200 -0.791 0.000 2.445 185 E HA 0.510 4.862 4.350 0.003 0.000 0.279 185 E C 0.398 176.726 176.600 -0.453 0.000 1.018 185 E CA -0.125 56.035 56.400 -0.400 0.000 0.816 185 E CB 1.287 30.809 29.700 -0.297 0.000 1.356 185 E HN 0.247 nan 8.360 nan 0.000 0.462 186 K N 0.519 120.855 120.400 -0.106 0.000 2.113 186 K HA -0.134 4.188 4.320 0.003 0.000 0.208 186 K C 1.818 178.363 176.600 -0.091 0.000 1.047 186 K CA 2.471 58.754 56.287 -0.006 0.000 0.928 186 K CB -1.281 31.248 32.500 0.048 0.000 0.716 186 K HN 0.613 nan 8.250 nan 0.000 0.446 187 S N -0.557 115.032 115.700 -0.185 0.000 2.605 187 S HA 0.574 5.046 4.470 0.003 0.000 0.217 187 S C 0.967 175.387 174.600 -0.299 0.000 0.958 187 S CA -0.005 58.092 58.200 -0.173 0.000 0.919 187 S CB -0.339 62.786 63.200 -0.125 0.000 0.780 187 S HN 0.741 nan 8.310 nan 0.000 0.507 188 A N 0.820 123.270 122.820 -0.617 0.000 2.407 188 A HA 0.598 4.919 4.320 0.003 0.000 0.248 188 A C 1.035 178.295 177.584 -0.539 0.000 1.082 188 A CA -0.493 51.013 52.037 -0.885 0.000 0.785 188 A CB 0.487 18.310 19.000 -1.963 0.000 1.020 188 A HN 0.236 nan 8.150 nan 0.000 0.489 189 V N 1.814 121.550 119.914 -0.297 0.000 2.690 189 V HA 0.168 4.290 4.120 0.003 0.000 0.240 189 V C 0.447 176.603 176.094 0.104 0.000 1.078 189 V CA 1.315 63.591 62.300 -0.039 0.000 1.102 189 V CB 0.604 32.400 31.823 -0.046 0.000 0.800 189 V HN 0.780 nan 8.190 nan 0.000 0.479 190 V N -0.329 119.611 119.914 0.043 0.000 2.891 190 V HA 0.858 4.980 4.120 0.003 0.000 0.304 190 V C -1.538 174.639 176.094 0.139 0.000 1.171 190 V CA 0.019 62.413 62.300 0.157 0.000 0.943 190 V CB 1.739 33.596 31.823 0.056 0.000 1.037 190 V HN 0.306 nan 8.190 nan 0.000 0.427 191 A N 4.580 127.579 122.820 0.298 0.000 2.365 191 A HA 1.037 5.359 4.320 0.003 0.000 0.318 191 A C -0.305 177.403 177.584 0.207 0.000 1.091 191 A CA 0.052 52.246 52.037 0.262 0.000 0.763 191 A CB 1.994 21.277 19.000 0.473 0.000 1.248 191 A HN 1.868 nan 8.150 nan 0.000 0.442 192 S N 0.203 116.004 115.700 0.168 0.000 2.579 192 S HA 0.907 5.379 4.470 0.003 0.000 0.272 192 S C -0.803 173.912 174.600 0.192 0.000 1.141 192 S CA -0.633 57.631 58.200 0.106 0.000 0.843 192 S CB 1.406 64.582 63.200 -0.040 0.000 1.122 192 S HN 1.863 nan 8.310 nan 0.000 0.468 193 F N -1.093 118.894 119.950 0.062 0.000 2.668 193 F HA 0.891 5.420 4.527 0.003 0.000 0.309 193 F C -2.026 173.699 175.800 -0.125 0.000 1.117 193 F CA -0.889 57.040 58.000 -0.118 0.000 0.951 193 F CB 0.974 39.961 39.000 -0.022 0.000 1.323 193 F HN 0.577 nan 8.300 nan 0.000 0.451 194 D N 1.165 121.497 120.400 -0.113 0.000 2.732 194 D HA 0.754 5.396 4.640 0.003 0.000 0.229 194 D C -1.391 174.865 176.300 -0.073 0.000 1.152 194 D CA -0.556 53.383 54.000 -0.102 0.000 0.854 194 D CB 2.251 42.961 40.800 -0.149 0.000 1.590 194 D HN 0.955 nan 8.370 nan 0.000 0.468 195 A N 1.052 123.877 122.820 0.010 0.000 2.486 195 A HA 0.826 5.148 4.320 0.003 0.000 0.300 195 A C -0.952 176.665 177.584 0.054 0.000 1.048 195 A CA -0.602 51.443 52.037 0.014 0.000 0.696 195 A CB 1.810 20.658 19.000 -0.253 0.000 1.278 195 A HN 0.396 nan 8.150 nan 0.000 0.405 196 T N 1.727 116.381 114.554 0.167 0.000 2.893 196 T HA 0.747 5.099 4.350 0.003 0.000 0.293 196 T C -1.003 173.913 174.700 0.361 0.000 1.027 196 T CA -0.176 61.996 62.100 0.119 0.000 0.988 196 T CB 0.894 69.837 68.868 0.125 0.000 1.043 196 T HN 1.074 nan 8.240 nan 0.000 0.461 197 F N -0.563 119.455 119.950 0.114 0.000 2.631 197 F HA 0.816 5.345 4.527 0.003 0.000 0.308 197 F C -0.248 175.640 175.800 0.147 0.000 1.097 197 F CA -1.145 56.983 58.000 0.212 0.000 0.952 197 F CB 1.049 40.159 39.000 0.183 0.000 1.307 197 F HN 0.563 nan 8.300 nan 0.000 0.450 198 T N 0.405 115.175 114.554 0.361 0.000 2.918 198 T HA 0.847 5.199 4.350 0.003 0.000 0.286 198 T C -1.007 173.949 174.700 0.427 0.000 1.026 198 T CA -0.597 61.622 62.100 0.199 0.000 1.031 198 T CB 1.834 70.744 68.868 0.069 0.000 1.046 198 T HN 1.106 nan 8.240 nan 0.000 0.479 199 F N 0.516 120.579 119.950 0.189 0.000 2.645 199 F HA 0.820 5.349 4.527 0.003 0.000 0.310 199 F C -2.147 173.761 175.800 0.180 0.000 1.102 199 F CA -1.768 56.366 58.000 0.224 0.000 0.952 199 F CB 1.602 40.790 39.000 0.313 0.000 1.326 199 F HN 0.667 nan 8.300 nan 0.000 0.456 200 L N 3.808 125.228 121.223 0.328 0.000 2.457 200 L HA 0.611 4.953 4.340 0.003 0.000 0.266 200 L C -1.766 175.295 176.870 0.319 0.000 0.979 200 L CA -0.409 54.568 54.840 0.228 0.000 0.857 200 L CB 1.300 43.436 42.059 0.129 0.000 1.213 200 L HN 0.723 nan 8.230 nan 0.000 0.418 201 I N 5.245 126.063 120.570 0.414 0.000 2.312 201 I HA 0.365 4.537 4.170 0.003 0.000 0.290 201 I C -0.114 176.128 176.117 0.209 0.000 1.008 201 I CA -0.384 61.111 61.300 0.325 0.000 1.226 201 I CB 0.833 39.085 38.000 0.419 0.000 1.371 201 I HN 0.542 nan 8.210 nan 0.000 0.468 202 K N 4.266 124.752 120.400 0.142 0.000 2.208 202 K HA 0.740 5.062 4.320 0.003 0.000 0.247 202 K C -0.724 175.923 176.600 0.078 0.000 0.953 202 K CA -0.776 55.567 56.287 0.093 0.000 0.837 202 K CB 2.358 34.904 32.500 0.076 0.000 1.131 202 K HN 0.470 nan 8.250 nan 0.000 0.431 203 S N 0.850 116.582 115.700 0.053 0.000 2.535 203 S HA 0.342 4.814 4.470 0.003 0.000 0.272 203 S C -2.366 172.249 174.600 0.025 0.000 1.149 203 S CA -1.025 57.201 58.200 0.043 0.000 0.888 203 S CB 1.218 64.443 63.200 0.042 0.000 1.110 203 S HN 0.544 nan 8.310 nan 0.000 0.463 204 P HA 0.282 nan 4.420 nan 0.000 0.251 204 P C -0.568 176.732 177.300 -0.000 0.000 1.223 204 P CA 0.107 63.215 63.100 0.013 0.000 0.796 204 P CB -0.119 31.593 31.700 0.020 0.000 1.068 205 D N 0.517 120.915 120.400 -0.004 0.000 2.302 205 D HA 0.091 4.733 4.640 0.003 0.000 0.248 205 D C 1.332 177.583 176.300 -0.081 0.000 1.094 205 D CA -0.216 53.757 54.000 -0.044 0.000 0.897 205 D CB 1.177 41.954 40.800 -0.038 0.000 1.200 205 D HN -0.093 nan 8.370 nan 0.000 0.429 206 R N 1.265 121.692 120.500 -0.123 0.000 2.120 206 R HA -0.126 4.216 4.340 0.003 0.000 0.234 206 R C -0.287 175.936 176.300 -0.129 0.000 1.123 206 R CA 1.102 57.134 56.100 -0.114 0.000 0.975 206 R CB 0.279 30.515 30.300 -0.108 0.000 0.866 206 R HN 0.491 nan 8.270 nan 0.000 0.446 207 E N 1.004 121.074 120.200 -0.217 0.000 2.346 207 E HA 0.282 4.634 4.350 0.003 0.000 0.239 207 E C -2.485 174.084 176.600 -0.053 0.000 0.943 207 E CA -2.268 54.061 56.400 -0.118 0.000 0.751 207 E CB 1.745 31.387 29.700 -0.098 0.000 1.241 207 E HN 0.160 nan 8.360 nan 0.000 0.423 208 P HA 0.113 nan 4.420 nan 0.000 0.268 208 P C -0.913 176.475 177.300 0.146 0.000 1.208 208 P CA 0.002 63.142 63.100 0.067 0.000 0.777 208 P CB 0.838 32.569 31.700 0.053 0.000 0.875 209 A N 1.218 124.111 122.820 0.121 0.000 2.612 209 A HA 0.436 4.758 4.320 0.003 0.000 0.293 209 A C -0.156 177.475 177.584 0.078 0.000 1.075 209 A CA -0.390 51.716 52.037 0.115 0.000 0.680 209 A CB 0.970 19.938 19.000 -0.055 0.000 1.279 209 A HN 0.457 nan 8.150 nan 0.000 0.411 210 D N -0.340 120.104 120.400 0.074 0.000 2.454 210 D HA 0.405 5.047 4.640 0.003 0.000 0.219 210 D C 0.793 177.171 176.300 0.129 0.000 1.081 210 D CA 1.578 55.644 54.000 0.110 0.000 0.867 210 D CB 1.370 42.208 40.800 0.064 0.000 1.054 210 D HN 1.269 nan 8.370 nan 0.000 0.500 211 G N 0.513 109.371 108.800 0.096 0.000 2.359 211 G HA2 0.160 4.122 3.960 0.003 0.000 0.303 211 G HA3 0.160 4.122 3.960 0.003 0.000 0.303 211 G C -1.739 173.165 174.900 0.006 0.000 1.293 211 G CA -0.886 44.268 45.100 0.090 0.000 0.964 211 G HN 0.030 nan 8.290 nan 0.000 0.531 212 I N 0.577 121.116 120.570 -0.051 0.000 2.730 212 I HA 0.694 4.865 4.170 0.003 0.000 0.298 212 I C 0.233 176.285 176.117 -0.108 0.000 1.089 212 I CA -0.706 60.523 61.300 -0.118 0.000 1.041 212 I CB 2.774 40.669 38.000 -0.175 0.000 1.235 212 I HN 0.944 nan 8.210 nan 0.000 0.423 213 T N 1.502 115.986 114.554 -0.117 0.000 2.906 213 T HA 0.608 4.960 4.350 0.003 0.000 0.295 213 T C -1.091 173.596 174.700 -0.022 0.000 1.061 213 T CA -0.625 61.463 62.100 -0.020 0.000 1.000 213 T CB 2.009 70.878 68.868 0.001 0.000 1.103 213 T HN 0.333 nan 8.240 nan 0.000 0.486 214 F N 4.176 124.124 119.950 -0.003 0.000 2.420 214 F HA 0.739 5.268 4.527 0.003 0.000 0.342 214 F C -1.224 174.686 175.800 0.184 0.000 1.113 214 F CA -1.573 56.438 58.000 0.018 0.000 1.059 214 F CB 0.924 40.038 39.000 0.189 0.000 1.128 214 F HN 0.751 nan 8.300 nan 0.000 0.475 215 F N 5.169 124.595 119.950 -0.874 0.000 2.626 215 F HA 0.825 5.354 4.527 0.003 0.000 0.311 215 F C -2.060 173.286 175.800 -0.756 0.000 1.088 215 F CA -1.730 55.897 58.000 -0.623 0.000 0.949 215 F CB 1.197 39.981 39.000 -0.359 0.000 1.322 215 F HN 0.291 nan 8.300 nan 0.000 0.461 216 I N 2.279 122.625 120.570 -0.372 0.000 2.533 216 I HA 0.826 4.998 4.170 0.003 0.000 0.290 216 I C -0.535 175.530 176.117 -0.087 0.000 1.056 216 I CA -0.896 60.188 61.300 -0.359 0.000 1.057 216 I CB 1.742 39.576 38.000 -0.276 0.000 1.240 216 I HN 1.061 nan 8.210 nan 0.000 0.423 217 A N 4.703 127.478 122.820 -0.075 0.000 2.583 217 A HA 0.575 4.897 4.320 0.003 0.000 0.289 217 A C -1.016 176.583 177.584 0.026 0.000 1.151 217 A CA -0.900 51.159 52.037 0.036 0.000 0.695 217 A CB 1.226 20.312 19.000 0.144 0.000 1.290 217 A HN 0.764 nan 8.150 nan 0.000 0.419 218 N N 0.529 119.255 118.700 0.044 0.000 2.294 218 N HA -0.076 4.666 4.740 0.003 0.000 0.248 218 N C 1.112 176.640 175.510 0.031 0.000 1.242 218 N CA 0.945 54.024 53.050 0.049 0.000 0.848 218 N CB 0.202 38.713 38.487 0.041 0.000 1.084 218 N HN 0.874 nan 8.380 nan 0.000 0.457 219 T N -2.222 112.355 114.554 0.038 0.000 2.803 219 T HA -0.235 4.117 4.350 0.003 0.000 0.269 219 T C 0.751 175.430 174.700 -0.035 0.000 1.052 219 T CA 1.474 63.576 62.100 0.003 0.000 1.136 219 T CB -0.345 68.523 68.868 0.001 0.000 0.864 219 T HN 0.730 nan 8.240 nan 0.000 0.467 220 D N 1.047 121.432 120.400 -0.026 0.000 2.395 220 D HA 0.093 4.735 4.640 0.003 0.000 0.226 220 D C 0.513 176.796 176.300 -0.028 0.000 1.146 220 D CA -0.252 53.724 54.000 -0.041 0.000 0.830 220 D CB -0.667 40.111 40.800 -0.038 0.000 0.958 220 D HN 0.317 nan 8.370 nan 0.000 0.501 221 T N 0.575 115.123 114.554 -0.010 0.000 2.946 221 T HA 0.266 4.618 4.350 0.003 0.000 0.311 221 T C 0.084 174.778 174.700 -0.010 0.000 1.063 221 T CA 0.098 62.201 62.100 0.005 0.000 1.139 221 T CB 0.344 69.255 68.868 0.073 0.000 0.994 221 T HN 0.372 nan 8.240 nan 0.000 0.547 222 S N 3.967 119.644 115.700 -0.038 0.000 2.618 222 S HA 0.564 5.036 4.470 0.003 0.000 0.277 222 S C -0.451 174.095 174.600 -0.089 0.000 1.138 222 S CA -1.138 57.031 58.200 -0.051 0.000 0.844 222 S CB 0.780 63.952 63.200 -0.048 0.000 1.127 222 S HN 0.714 nan 8.310 nan 0.000 0.474 223 I N 2.505 123.018 120.570 -0.094 0.000 2.664 223 I HA 0.177 4.349 4.170 0.003 0.000 0.284 223 I C -2.089 173.966 176.117 -0.105 0.000 1.154 223 I CA -1.235 59.990 61.300 -0.126 0.000 1.402 223 I CB -0.136 37.801 38.000 -0.104 0.000 1.395 223 I HN 0.470 nan 8.210 nan 0.000 0.545 224 P HA 0.036 nan 4.420 nan 0.000 0.272 224 P C -0.265 176.999 177.300 -0.061 0.000 1.223 224 P CA -0.366 62.686 63.100 -0.081 0.000 0.784 224 P CB 0.659 32.310 31.700 -0.080 0.000 0.923 225 S N 1.363 117.037 115.700 -0.042 0.000 2.537 225 S HA 0.343 4.815 4.470 0.003 0.000 0.286 225 S C 1.338 175.922 174.600 -0.027 0.000 1.299 225 S CA 0.970 59.150 58.200 -0.033 0.000 1.067 225 S CB -1.275 61.910 63.200 -0.025 0.000 0.864 225 S HN 0.893 nan 8.310 nan 0.000 0.494 226 G N 2.932 111.715 108.800 -0.028 0.000 2.136 226 G HA2 -0.266 3.696 3.960 0.003 0.000 0.242 226 G HA3 -0.266 3.696 3.960 0.003 0.000 0.242 226 G C 0.554 175.444 174.900 -0.017 0.000 0.989 226 G CA 0.604 45.692 45.100 -0.020 0.000 0.682 226 G HN 1.531 nan 8.290 nan 0.000 0.522 227 S N -0.309 115.372 115.700 -0.033 0.000 2.634 227 S HA 0.553 5.024 4.470 0.003 0.000 0.221 227 S C 1.382 175.956 174.600 -0.042 0.000 0.952 227 S CA 0.734 58.912 58.200 -0.037 0.000 0.930 227 S CB 0.543 63.692 63.200 -0.085 0.000 0.780 227 S HN 1.543 nan 8.310 nan 0.000 0.498 228 G N 0.424 109.201 108.800 -0.038 0.000 2.667 228 G HA2 0.468 4.430 3.960 0.003 0.000 0.250 228 G HA3 0.468 4.430 3.960 0.003 0.000 0.250 228 G C 0.947 175.830 174.900 -0.028 0.000 1.212 228 G CA -0.069 45.007 45.100 -0.040 0.000 0.874 228 G HN 1.093 nan 8.290 nan 0.000 0.561 229 G N 1.059 109.838 108.800 -0.034 0.000 2.629 229 G HA2 -0.413 3.549 3.960 0.003 0.000 0.313 229 G HA3 -0.413 3.549 3.960 0.003 0.000 0.313 229 G C 1.603 176.511 174.900 0.012 0.000 1.217 229 G CA 1.713 46.797 45.100 -0.028 0.000 0.994 229 G HN 1.366 nan 8.290 nan 0.000 0.549 230 R N 0.942 121.466 120.500 0.039 0.000 2.241 230 R HA 0.146 4.487 4.340 0.003 0.000 0.224 230 R C 2.345 178.695 176.300 0.083 0.000 1.101 230 R CA 1.849 58.004 56.100 0.091 0.000 0.995 230 R CB -0.394 29.972 30.300 0.109 0.000 0.870 230 R HN 0.518 nan 8.270 nan 0.000 0.463 231 L N 1.124 122.385 121.223 0.063 0.000 2.591 231 L HA 0.193 4.535 4.340 0.003 0.000 0.228 231 L C 0.633 177.540 176.870 0.062 0.000 1.133 231 L CA 0.010 54.911 54.840 0.101 0.000 0.880 231 L CB -0.162 41.954 42.059 0.095 0.000 1.033 231 L HN 0.209 nan 8.230 nan 0.000 0.450 232 L N 0.230 121.456 121.223 0.004 0.000 4.232 232 L HA -0.278 4.064 4.340 0.003 0.000 0.415 232 L C 1.150 177.921 176.870 -0.165 0.000 1.168 232 L CA 0.315 55.122 54.840 -0.055 0.000 0.966 232 L CB -2.451 39.594 42.059 -0.023 0.000 2.052 232 L HN 0.543 nan 8.230 nan 0.000 0.887 233 G N -0.824 107.878 108.800 -0.162 0.000 2.168 233 G HA2 -0.330 3.632 3.960 0.003 0.000 0.257 233 G HA3 -0.330 3.632 3.960 0.003 0.000 0.257 233 G C 0.642 175.311 174.900 -0.385 0.000 0.997 233 G CA 0.645 45.607 45.100 -0.230 0.000 0.708 233 G HN 0.450 nan 8.290 nan 0.000 0.520 234 L N -2.431 118.526 121.223 -0.444 0.000 2.577 234 L HA 0.485 4.827 4.340 0.003 0.000 0.225 234 L C 0.644 176.960 176.870 -0.923 0.000 1.053 234 L CA 0.240 54.584 54.840 -0.827 0.000 0.866 234 L CB 0.220 41.628 42.059 -1.085 0.000 1.132 234 L HN 0.130 nan 8.230 nan 0.000 0.486 235 F N -0.269 119.600 119.950 -0.135 0.000 2.577 235 F HA 0.404 4.934 4.527 0.005 0.000 0.318 235 F C -1.757 174.001 175.800 -0.071 0.000 1.065 235 F CA -2.082 55.865 58.000 -0.089 0.000 0.929 235 F CB 0.860 39.819 39.000 -0.068 0.000 1.237 235 F HN -0.298 nan 8.300 nan 0.000 0.468 236 P HA 0.071 nan 4.420 nan 0.000 0.240 236 P C -0.910 176.424 177.300 0.057 0.000 1.190 236 P CA 0.807 63.943 63.100 0.060 0.000 0.781 236 P CB 0.284 32.007 31.700 0.037 0.000 0.931 237 D N -2.139 118.308 120.400 0.079 0.000 2.692 237 D HA 0.429 5.071 4.640 0.003 0.000 0.303 237 D C -0.519 175.783 176.300 0.004 0.000 1.278 237 D CA -0.979 53.039 54.000 0.030 0.000 0.852 237 D CB 0.004 40.810 40.800 0.010 0.000 1.375 237 D HN -0.192 nan 8.370 nan 0.000 0.453 238 A N -0.158 122.645 122.820 -0.029 0.000 2.507 238 A HA 0.255 4.576 4.320 0.003 0.000 0.270 238 A C 0.142 177.663 177.584 -0.104 0.000 1.318 238 A CA -0.484 51.511 52.037 -0.070 0.000 0.924 238 A CB -1.330 17.646 19.000 -0.040 0.000 1.061 238 A HN 0.464 nan 8.150 nan 0.000 0.516 239 N N 0.000 118.640 118.700 -0.099 0.000 1.763 239 N HA 0.000 4.742 4.740 0.003 0.000 0.220 239 N CA 0.000 52.991 53.050 -0.098 0.000 0.885 239 N CB 0.000 38.448 38.487 -0.065 0.000 1.341 239 N HN 0.000 nan 8.380 nan 0.000 0.667