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_C 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 0.000 176.303 176.300 0.006 0.000 1.140 2 M CA 0.000 55.304 55.300 0.007 0.000 0.988 2 M CB 0.000 32.603 32.600 0.005 0.000 1.302 3 A N 2.011 124.839 122.820 0.013 0.000 2.371 3 A HA 0.509 4.830 4.320 0.001 0.000 0.257 3 A C -0.478 177.114 177.584 0.013 0.000 1.089 3 A CA -0.173 51.873 52.037 0.015 0.000 0.794 3 A CB -0.156 18.864 19.000 0.033 0.000 1.029 3 A HN 0.491 nan 8.150 nan 0.000 0.488 4 D N 0.687 121.084 120.400 -0.006 0.000 2.364 4 D HA 0.259 4.899 4.640 0.001 0.000 0.236 4 D C 0.035 176.343 176.300 0.013 0.000 1.221 4 D CA 1.007 54.999 54.000 -0.014 0.000 0.891 4 D CB 0.359 41.119 40.800 -0.066 0.000 1.190 4 D HN 0.406 nan 8.370 nan 0.000 0.449 5 T N 1.808 116.375 114.554 0.021 0.000 2.772 5 T HA 0.433 4.784 4.350 0.001 0.000 0.288 5 T C -0.101 174.621 174.700 0.037 0.000 0.994 5 T CA -0.608 61.521 62.100 0.048 0.000 0.951 5 T CB 0.501 69.402 68.868 0.055 0.000 0.933 5 T HN 0.100 nan 8.240 nan 0.000 0.447 6 I N 3.916 124.521 120.570 0.059 0.000 2.406 6 I HA 0.462 4.633 4.170 0.001 0.000 0.290 6 I C -0.321 175.866 176.117 0.116 0.000 0.999 6 I CA -0.930 60.384 61.300 0.023 0.000 1.124 6 I CB 1.740 39.579 38.000 -0.268 0.000 1.289 6 I HN 0.296 nan 8.210 nan 0.000 0.441 7 V N 5.258 125.228 119.914 0.094 0.000 2.448 7 V HA 0.866 4.986 4.120 0.001 0.000 0.295 7 V C 0.103 176.278 176.094 0.134 0.000 1.025 7 V CA -0.417 61.955 62.300 0.120 0.000 0.859 7 V CB 1.738 33.615 31.823 0.089 0.000 0.988 7 V HN 0.928 nan 8.190 nan 0.000 0.431 8 A N 4.166 127.090 122.820 0.174 0.000 2.572 8 A HA 0.876 5.196 4.320 0.001 0.000 0.295 8 A C -1.369 176.343 177.584 0.214 0.000 1.072 8 A CA -0.561 51.590 52.037 0.191 0.000 0.691 8 A CB 2.145 21.224 19.000 0.133 0.000 1.291 8 A HN 0.581 nan 8.150 nan 0.000 0.404 9 V N 2.368 122.444 119.914 0.270 0.000 2.347 9 V HA 0.415 4.535 4.120 0.001 0.000 0.280 9 V C -0.071 176.106 176.094 0.139 0.000 1.021 9 V CA -0.284 62.147 62.300 0.217 0.000 0.847 9 V CB 1.061 33.053 31.823 0.282 0.000 0.990 9 V HN 0.980 nan 8.190 nan 0.000 0.444 10 E N 5.297 125.526 120.200 0.049 0.000 2.191 10 E HA 0.660 5.010 4.350 0.001 0.000 0.274 10 E C -1.422 175.074 176.600 -0.172 0.000 0.948 10 E CA -0.976 55.408 56.400 -0.027 0.000 0.802 10 E CB 1.945 31.643 29.700 -0.004 0.000 1.137 10 E HN 0.352 nan 8.360 nan 0.000 0.397 11 L N 3.173 124.240 121.223 -0.260 0.000 2.297 11 L HA 0.244 4.584 4.340 0.001 0.000 0.277 11 L C -0.757 175.985 176.870 -0.214 0.000 1.040 11 L CA -0.262 54.232 54.840 -0.576 0.000 0.867 11 L CB 0.914 42.496 42.059 -0.795 0.000 1.244 11 L HN 0.624 nan 8.230 nan 0.000 0.433 12 D N 0.589 120.882 120.400 -0.178 0.000 2.428 12 D HA 0.133 4.774 4.640 0.001 0.000 0.221 12 D C 1.101 177.489 176.300 0.146 0.000 1.123 12 D CA 0.037 53.967 54.000 -0.117 0.000 0.869 12 D CB 1.248 41.722 40.800 -0.543 0.000 1.032 12 D HN 0.491 nan 8.370 nan 0.000 0.506 13 S N 3.040 118.928 115.700 0.314 0.000 2.489 13 S HA -0.056 4.415 4.470 0.001 0.000 0.228 13 S C 0.575 175.303 174.600 0.214 0.000 0.995 13 S CA 0.078 58.439 58.200 0.269 0.000 0.934 13 S CB -0.083 63.240 63.200 0.205 0.000 0.771 13 S HN 0.504 nan 8.310 nan 0.000 0.522 14 Y N 2.619 122.975 120.300 0.093 0.000 2.332 14 Y HA 0.514 5.064 4.550 0.001 0.000 0.326 14 Y C -3.174 172.803 175.900 0.128 0.000 0.978 14 Y CA -2.740 55.415 58.100 0.091 0.000 1.205 14 Y CB 1.628 40.145 38.460 0.095 0.000 1.131 14 Y HN -0.007 nan 8.280 nan 0.000 0.462 15 P HA 0.150 nan 4.420 nan 0.000 0.270 15 P C -1.333 175.836 177.300 -0.218 0.000 1.242 15 P CA 0.198 63.201 63.100 -0.163 0.000 0.768 15 P CB 0.304 31.868 31.700 -0.226 0.000 0.820 16 N N 1.233 119.942 118.700 0.015 0.000 2.955 16 N HA 0.087 4.827 4.740 0.001 0.000 0.242 16 N C 1.158 176.663 175.510 -0.009 0.000 1.123 16 N CA -0.270 52.818 53.050 0.063 0.000 0.949 16 N CB 0.218 38.797 38.487 0.154 0.000 1.214 16 N HN 0.334 nan 8.380 nan 0.000 0.504 17 T N -2.509 112.013 114.554 -0.053 0.000 3.007 17 T HA -0.191 4.159 4.350 0.001 0.000 0.270 17 T C 1.255 175.929 174.700 -0.044 0.000 1.107 17 T CA 0.975 63.031 62.100 -0.074 0.000 1.118 17 T CB -0.074 68.745 68.868 -0.081 0.000 0.889 17 T HN 0.428 nan 8.240 nan 0.000 0.506 18 D N 2.281 122.672 120.400 -0.014 0.000 2.347 18 D HA -0.038 4.602 4.640 0.001 0.000 0.215 18 D C 1.634 177.926 176.300 -0.014 0.000 0.976 18 D CA 0.389 54.384 54.000 -0.009 0.000 0.884 18 D CB -0.364 40.441 40.800 0.009 0.000 0.915 18 D HN 0.759 nan 8.370 nan 0.000 0.526 19 I N -4.590 115.971 120.570 -0.014 0.000 3.877 19 I HA 0.576 4.746 4.170 0.001 0.000 0.332 19 I C 1.110 177.197 176.117 -0.050 0.000 1.525 19 I CA -0.193 61.090 61.300 -0.027 0.000 1.146 19 I CB 0.721 38.712 38.000 -0.015 0.000 1.137 19 I HN -0.002 nan 8.210 nan 0.000 0.424 20 G N 0.514 109.276 108.800 -0.064 0.000 2.157 20 G HA2 -0.238 3.722 3.960 0.001 0.000 0.239 20 G HA3 -0.238 3.722 3.960 0.001 0.000 0.239 20 G C -0.212 174.606 174.900 -0.138 0.000 0.982 20 G CA 0.033 45.078 45.100 -0.092 0.000 0.650 20 G HN 0.478 nan 8.290 nan 0.000 0.527 21 D N 2.001 122.317 120.400 -0.140 0.000 2.449 21 D HA 0.357 4.997 4.640 0.001 0.000 0.236 21 D C -1.240 174.813 176.300 -0.412 0.000 1.149 21 D CA -0.434 53.403 54.000 -0.272 0.000 0.878 21 D CB 0.950 41.673 40.800 -0.128 0.000 1.198 21 D HN 0.267 nan 8.370 nan 0.000 0.446 22 P HA 0.026 nan 4.420 nan 0.000 0.274 22 P C -0.156 176.675 177.300 -0.782 0.000 1.237 22 P CA -0.320 62.320 63.100 -0.766 0.000 0.793 22 P CB 0.569 31.582 31.700 -1.144 0.000 0.977 23 N N 1.058 119.416 118.700 -0.571 0.000 2.878 23 N HA 0.049 4.789 4.740 0.001 0.000 0.282 23 N C -0.956 174.490 175.510 -0.107 0.000 1.284 23 N CA -0.365 52.526 53.050 -0.266 0.000 1.053 23 N CB -0.528 37.903 38.487 -0.094 0.000 1.382 23 N HN 0.346 nan 8.380 nan 0.000 0.529 24 Y N -3.392 116.907 120.300 -0.001 0.000 2.662 24 Y HA 0.496 5.047 4.550 0.001 0.000 0.334 24 Y C -3.111 172.921 175.900 0.220 0.000 1.185 24 Y CA -2.726 55.408 58.100 0.057 0.000 1.074 24 Y CB -0.043 38.450 38.460 0.054 0.000 1.330 24 Y HN -0.031 nan 8.280 nan 0.000 0.458 25 P HA 0.140 nan 4.420 nan 0.000 0.266 25 P C -0.878 176.828 177.300 0.675 0.000 1.195 25 P CA 0.856 64.205 63.100 0.414 0.000 0.768 25 P CB 0.191 31.991 31.700 0.166 0.000 0.838 26 H N 1.597 120.974 119.070 0.512 0.000 3.037 26 H HA 0.528 5.085 4.556 0.001 0.000 0.355 26 H C -0.707 174.751 175.328 0.218 0.000 1.263 26 H CA -1.178 55.114 56.048 0.407 0.000 1.129 26 H CB 0.747 30.645 29.762 0.227 0.000 1.861 26 H HN 0.317 nan 8.280 nan 0.000 0.546 27 I N -0.415 120.214 120.570 0.098 0.000 2.577 27 I HA 0.889 5.060 4.170 0.001 0.000 0.305 27 I C -0.201 175.947 176.117 0.052 0.000 0.986 27 I CA -0.764 60.458 61.300 -0.130 0.000 1.189 27 I CB 2.038 39.862 38.000 -0.294 0.000 1.355 27 I HN 0.768 nan 8.210 nan 0.000 0.476 28 G N 4.926 113.741 108.800 0.024 0.000 2.692 28 G HA2 0.655 4.615 3.960 0.001 0.000 0.291 28 G HA3 0.655 4.615 3.960 0.001 0.000 0.291 28 G C -1.555 173.376 174.900 0.052 0.000 1.423 28 G CA -0.818 44.326 45.100 0.074 0.000 0.843 28 G HN 0.648 nan 8.290 nan 0.000 0.486 29 I N 1.320 121.908 120.570 0.029 0.000 2.362 29 I HA 0.275 4.445 4.170 0.001 0.000 0.289 29 I C -1.074 175.022 176.117 -0.034 0.000 0.994 29 I CA -0.725 60.595 61.300 0.033 0.000 1.158 29 I CB 1.904 39.942 38.000 0.064 0.000 1.315 29 I HN 0.204 nan 8.210 nan 0.000 0.451 30 D N 7.901 128.329 120.400 0.046 0.000 2.303 30 D HA 0.404 5.044 4.640 0.001 0.000 0.236 30 D C -0.352 176.005 176.300 0.094 0.000 1.068 30 D CA -0.144 53.889 54.000 0.057 0.000 0.830 30 D CB 2.080 42.985 40.800 0.176 0.000 1.109 30 D HN 0.154 nan 8.370 nan 0.000 0.496 31 I N 2.516 123.103 120.570 0.028 0.000 2.428 31 I HA 0.133 4.304 4.170 0.001 0.000 0.279 31 I C 0.625 176.787 176.117 0.074 0.000 1.040 31 I CA -0.497 60.849 61.300 0.076 0.000 1.171 31 I CB 0.553 38.597 38.000 0.074 0.000 1.312 31 I HN 0.441 nan 8.210 nan 0.000 0.470 32 K N 1.623 122.132 120.400 0.182 0.000 3.209 32 K HA -0.186 4.134 4.320 0.001 0.000 0.289 32 K C 0.167 176.780 176.600 0.023 0.000 1.191 32 K CA 0.885 57.302 56.287 0.217 0.000 0.851 32 K CB -0.937 31.635 32.500 0.120 0.000 1.242 32 K HN 0.609 nan 8.250 nan 0.000 0.480 33 S N -0.756 114.744 115.700 -0.334 0.000 2.542 33 S HA 0.403 4.873 4.470 0.001 0.000 0.276 33 S C 0.100 174.023 174.600 -1.128 0.000 1.148 33 S CA -0.796 56.890 58.200 -0.856 0.000 0.886 33 S CB 1.455 64.428 63.200 -0.378 0.000 1.109 33 S HN 0.176 nan 8.310 nan 0.000 0.458 34 I N 3.191 122.982 120.570 -1.298 0.000 2.756 34 I HA 0.144 4.314 4.170 0.001 0.000 0.262 34 I C 1.003 176.971 176.117 -0.248 0.000 1.225 34 I CA 1.121 62.093 61.300 -0.546 0.000 1.472 34 I CB -0.149 37.686 38.000 -0.275 0.000 1.094 34 I HN 0.542 nan 8.210 nan 0.000 0.454 35 R N 1.040 121.378 120.500 -0.269 0.000 2.308 35 R HA 0.246 4.587 4.340 0.001 0.000 0.325 35 R C 0.280 176.493 176.300 -0.144 0.000 1.161 35 R CA -0.188 55.815 56.100 -0.162 0.000 1.022 35 R CB 0.052 30.263 30.300 -0.148 0.000 1.091 35 R HN 0.170 nan 8.270 nan 0.000 0.497 36 S N 2.874 118.515 115.700 -0.098 0.000 2.558 36 S HA -0.021 4.450 4.470 0.001 0.000 0.293 36 S C 1.204 175.709 174.600 -0.158 0.000 1.292 36 S CA -0.198 57.943 58.200 -0.099 0.000 1.063 36 S CB 0.702 63.889 63.200 -0.023 0.000 0.831 36 S HN 0.441 nan 8.310 nan 0.000 0.499 37 K N 1.138 121.372 120.400 -0.276 0.000 2.288 37 K HA 0.090 4.411 4.320 0.001 0.000 0.201 37 K C 0.733 177.133 176.600 -0.334 0.000 1.048 37 K CA 0.490 56.521 56.287 -0.426 0.000 0.956 37 K CB -0.009 31.879 32.500 -1.021 0.000 0.746 37 K HN 0.470 nan 8.250 nan 0.000 0.461 38 S N 0.283 115.846 115.700 -0.228 0.000 2.543 38 S HA 0.366 4.837 4.470 0.001 0.000 0.271 38 S C -0.992 173.616 174.600 0.014 0.000 1.148 38 S CA -0.667 57.506 58.200 -0.045 0.000 0.914 38 S CB 1.486 64.719 63.200 0.056 0.000 1.096 38 S HN 0.281 nan 8.310 nan 0.000 0.471 39 T N 0.870 115.459 114.554 0.059 0.000 2.901 39 T HA 0.930 5.281 4.350 0.001 0.000 0.293 39 T C -0.659 174.134 174.700 0.155 0.000 1.084 39 T CA -0.745 61.424 62.100 0.116 0.000 1.008 39 T CB 1.631 70.559 68.868 0.099 0.000 1.170 39 T HN 1.180 nan 8.240 nan 0.000 0.509 40 A N 1.326 124.272 122.820 0.210 0.000 2.455 40 A HA 0.751 5.071 4.320 0.001 0.000 0.300 40 A C -0.127 177.663 177.584 0.343 0.000 1.040 40 A CA -0.991 51.179 52.037 0.221 0.000 0.697 40 A CB 1.443 20.532 19.000 0.147 0.000 1.265 40 A HN 1.027 nan 8.150 nan 0.000 0.407 41 R N 1.526 122.217 120.500 0.318 0.000 2.538 41 R HA 0.007 4.347 4.340 0.001 0.000 0.282 41 R C -0.913 175.596 176.300 0.348 0.000 1.009 41 R CA 0.057 56.329 56.100 0.287 0.000 1.063 41 R CB 0.307 30.478 30.300 -0.215 0.000 0.945 41 R HN 0.703 nan 8.270 nan 0.000 0.414 42 W N 6.377 127.801 121.300 0.206 0.000 2.332 42 W HA 0.166 4.827 4.660 0.001 0.000 0.306 42 W C -0.686 175.918 176.519 0.142 0.000 1.149 42 W CA -1.387 56.060 57.345 0.170 0.000 1.271 42 W CB 0.403 29.967 29.460 0.175 0.000 1.243 42 W HN 0.531 nan 8.180 nan 0.000 0.459 43 N N 6.894 125.875 118.700 0.468 0.000 2.892 43 N HA -0.050 4.690 4.740 0.001 0.000 0.300 43 N C -0.031 175.578 175.510 0.165 0.000 1.211 43 N CA 0.335 53.534 53.050 0.248 0.000 1.158 43 N CB -0.180 38.461 38.487 0.256 0.000 1.455 43 N HN 0.443 nan 8.380 nan 0.000 0.524 44 M N 0.969 120.430 119.600 -0.232 0.000 2.216 44 M HA 0.089 4.569 4.480 0.001 0.000 0.356 44 M C -0.320 175.697 176.300 -0.472 0.000 1.205 44 M CA 0.020 54.922 55.300 -0.664 0.000 1.122 44 M CB 0.695 32.631 32.600 -1.107 0.000 1.571 44 M HN 0.135 nan 8.290 nan 0.000 0.464 45 Q N 2.997 122.427 119.800 -0.616 0.000 3.064 45 Q HA 0.253 4.594 4.340 0.001 0.000 0.258 45 Q C -1.095 174.679 176.000 -0.377 0.000 0.972 45 Q CA -0.289 55.124 55.803 -0.649 0.000 0.761 45 Q CB 1.414 29.513 28.738 -1.066 0.000 1.281 45 Q HN 0.700 nan 8.270 nan 0.000 0.455 46 T N 0.286 114.710 114.554 -0.216 0.000 2.905 46 T HA 0.184 4.535 4.350 0.001 0.000 0.299 46 T C 1.315 175.979 174.700 -0.060 0.000 1.024 46 T CA 1.502 63.554 62.100 -0.080 0.000 1.151 46 T CB 0.573 69.392 68.868 -0.081 0.000 0.987 46 T HN 0.903 nan 8.240 nan 0.000 0.535 47 G N 2.926 111.730 108.800 0.006 0.000 2.217 47 G HA2 -0.224 3.736 3.960 0.001 0.000 0.246 47 G HA3 -0.224 3.736 3.960 0.001 0.000 0.246 47 G C 0.004 174.907 174.900 0.005 0.000 0.990 47 G CA 0.042 45.146 45.100 0.007 0.000 0.627 47 G HN 0.680 nan 8.290 nan 0.000 0.522 48 K N 0.302 120.695 120.400 -0.011 0.000 2.203 48 K HA 0.656 4.977 4.320 0.001 0.000 0.251 48 K C 0.106 176.763 176.600 0.096 0.000 0.944 48 K CA -0.956 55.340 56.287 0.014 0.000 0.829 48 K CB 2.921 35.379 32.500 -0.070 0.000 1.125 48 K HN 0.016 nan 8.250 nan 0.000 0.430 49 V N 2.236 122.180 119.914 0.050 0.000 2.521 49 V HA 0.174 4.295 4.120 0.001 0.000 0.286 49 V C 0.718 176.707 176.094 -0.174 0.000 1.034 49 V CA 0.025 62.279 62.300 -0.077 0.000 1.045 49 V CB 0.759 32.555 31.823 -0.045 0.000 0.974 49 V HN 0.929 nan 8.190 nan 0.000 0.480 50 G N 3.436 111.758 108.800 -0.796 0.000 2.489 50 G HA2 0.687 4.648 3.960 0.001 0.000 0.327 50 G HA3 0.687 4.648 3.960 0.001 0.000 0.327 50 G C -0.654 173.730 174.900 -0.860 0.000 1.189 50 G CA -0.453 43.914 45.100 -1.222 0.000 0.962 50 G HN 0.611 nan 8.290 nan 0.000 0.486 51 T N -0.279 113.953 114.554 -0.537 0.000 2.876 51 T HA 0.564 4.914 4.350 0.001 0.000 0.289 51 T C -0.673 173.733 174.700 -0.490 0.000 1.014 51 T CA -0.351 61.503 62.100 -0.410 0.000 0.986 51 T CB 1.914 70.577 68.868 -0.343 0.000 1.021 51 T HN 0.383 nan 8.240 nan 0.000 0.458 52 V N 3.125 122.613 119.914 -0.710 0.000 2.540 52 V HA 0.490 4.610 4.120 0.001 0.000 0.302 52 V C -1.020 174.629 176.094 -0.742 0.000 1.035 52 V CA -0.930 60.919 62.300 -0.751 0.000 0.873 52 V CB 1.507 32.652 31.823 -1.129 0.000 0.992 52 V HN 0.941 nan 8.190 nan 0.000 0.428 53 H N 4.220 123.180 119.070 -0.183 0.000 2.547 53 H HA 0.748 5.304 4.556 0.001 0.000 0.342 53 H C -0.841 174.443 175.328 -0.075 0.000 1.048 53 H CA -0.412 55.570 56.048 -0.110 0.000 1.204 53 H CB 1.801 31.513 29.762 -0.083 0.000 1.493 53 H HN 0.529 nan 8.280 nan 0.000 0.511 54 I N 2.371 122.973 120.570 0.053 0.000 2.608 54 I HA 0.510 4.681 4.170 0.001 0.000 0.295 54 I C -0.465 175.683 176.117 0.051 0.000 1.049 54 I CA -0.509 60.831 61.300 0.066 0.000 1.063 54 I CB 1.938 39.983 38.000 0.075 0.000 1.248 54 I HN 0.683 nan 8.210 nan 0.000 0.424 55 S N 4.289 119.996 115.700 0.012 0.000 2.570 55 S HA 0.767 5.237 4.470 0.001 0.000 0.270 55 S C -1.435 173.030 174.600 -0.224 0.000 1.149 55 S CA -0.822 57.289 58.200 -0.148 0.000 0.837 55 S CB 2.200 65.326 63.200 -0.123 0.000 1.124 55 S HN 0.683 nan 8.310 nan 0.000 0.465 56 Y N 1.462 121.370 120.300 -0.654 0.000 2.521 56 Y HA 0.539 5.089 4.550 0.001 0.000 0.328 56 Y C -1.913 173.710 175.900 -0.463 0.000 1.151 56 Y CA -0.488 57.258 58.100 -0.590 0.000 1.054 56 Y CB 1.401 39.319 38.460 -0.903 0.000 1.338 56 Y HN 1.135 nan 8.280 nan 0.000 0.453 57 N N 1.850 119.997 118.700 -0.922 0.000 2.329 57 N HA 0.223 4.963 4.740 0.001 0.000 0.282 57 N C -0.528 174.434 175.510 -0.913 0.000 1.198 57 N CA -0.199 52.441 53.050 -0.683 0.000 0.790 57 N CB 2.003 40.291 38.487 -0.333 0.000 1.579 57 N HN 0.623 nan 8.380 nan 0.000 0.475 58 S N -0.034 115.434 115.700 -0.387 0.000 2.555 58 S HA -0.022 4.448 4.470 0.001 0.000 0.230 58 S C 1.406 175.894 174.600 -0.187 0.000 0.978 58 S CA 0.384 58.451 58.200 -0.221 0.000 0.934 58 S CB -0.278 62.946 63.200 0.039 0.000 0.766 58 S HN 0.391 nan 8.310 nan 0.000 0.533 59 V N 1.535 121.336 119.914 -0.190 0.000 2.374 59 V HA 0.169 4.289 4.120 0.001 0.000 0.241 59 V C 2.987 178.985 176.094 -0.161 0.000 1.034 59 V CA 1.292 63.517 62.300 -0.125 0.000 1.037 59 V CB -1.165 30.605 31.823 -0.089 0.000 0.682 59 V HN 0.585 nan 8.190 nan 0.000 0.463 60 A N -1.020 121.667 122.820 -0.221 0.000 1.968 60 A HA -0.114 4.206 4.320 0.001 0.000 0.217 60 A C 1.342 178.795 177.584 -0.218 0.000 1.169 60 A CA 1.095 53.011 52.037 -0.202 0.000 0.638 60 A CB -0.371 18.504 19.000 -0.207 0.000 0.812 60 A HN 0.567 nan 8.150 nan 0.000 0.446 61 K N -1.554 118.636 120.400 -0.351 0.000 3.077 61 K HA -0.194 4.126 4.320 0.001 0.000 0.264 61 K C -0.048 176.516 176.600 -0.059 0.000 1.008 61 K CA 1.004 57.159 56.287 -0.221 0.000 0.740 61 K CB -1.273 31.177 32.500 -0.083 0.000 1.273 61 K HN 0.619 nan 8.250 nan 0.000 0.477 62 R N 1.371 121.802 120.500 -0.115 0.000 2.473 62 R HA 0.295 4.635 4.340 0.001 0.000 0.303 62 R C -1.245 175.142 176.300 0.146 0.000 1.002 62 R CA -0.830 55.280 56.100 0.017 0.000 0.884 62 R CB 0.828 31.100 30.300 -0.046 0.000 1.173 62 R HN 0.132 nan 8.270 nan 0.000 0.464 63 L N 3.197 124.593 121.223 0.289 0.000 2.281 63 L HA 0.472 4.812 4.340 0.001 0.000 0.285 63 L C -1.100 175.887 176.870 0.195 0.000 1.074 63 L CA 0.607 55.629 54.840 0.303 0.000 0.817 63 L CB 1.544 43.794 42.059 0.318 0.000 1.168 63 L HN 0.561 nan 8.230 nan 0.000 0.434 64 S N 3.538 119.319 115.700 0.135 0.000 2.542 64 S HA 0.955 5.426 4.470 0.001 0.000 0.293 64 S C -0.856 173.798 174.600 0.089 0.000 1.089 64 S CA -0.384 57.872 58.200 0.095 0.000 0.961 64 S CB 1.831 65.058 63.200 0.046 0.000 1.062 64 S HN 0.932 nan 8.310 nan 0.000 0.483 65 A N 1.464 124.328 122.820 0.074 0.000 2.475 65 A HA 0.878 5.198 4.320 0.001 0.000 0.301 65 A C -1.331 176.264 177.584 0.019 0.000 1.059 65 A CA -0.786 51.278 52.037 0.046 0.000 0.710 65 A CB 1.660 20.686 19.000 0.043 0.000 1.288 65 A HN 0.842 nan 8.150 nan 0.000 0.408 66 V N 2.397 122.313 119.914 0.004 0.000 2.638 66 V HA 0.705 4.826 4.120 0.001 0.000 0.306 66 V C -1.351 174.699 176.094 -0.073 0.000 1.052 66 V CA -0.411 61.891 62.300 0.003 0.000 0.885 66 V CB 1.837 33.697 31.823 0.061 0.000 0.999 66 V HN 0.888 nan 8.190 nan 0.000 0.424 67 V N 6.514 126.375 119.914 -0.087 0.000 2.495 67 V HA 0.865 4.985 4.120 0.001 0.000 0.298 67 V C 0.053 176.102 176.094 -0.075 0.000 1.031 67 V CA 0.075 62.290 62.300 -0.141 0.000 0.871 67 V CB 1.684 33.388 31.823 -0.199 0.000 0.988 67 V HN 1.141 nan 8.190 nan 0.000 0.432 68 S N 3.556 119.141 115.700 -0.191 0.000 2.651 68 S HA 0.832 5.302 4.470 0.001 0.000 0.279 68 S C -1.639 172.732 174.600 -0.382 0.000 1.148 68 S CA -0.851 57.276 58.200 -0.123 0.000 0.837 68 S CB 1.819 65.018 63.200 -0.002 0.000 1.138 68 S HN 0.415 nan 8.310 nan 0.000 0.478 69 Y N 1.352 121.680 120.300 0.047 0.000 2.338 69 Y HA 0.478 5.029 4.550 0.001 0.000 0.333 69 Y C 1.022 176.923 175.900 0.002 0.000 0.968 69 Y CA -0.089 58.011 58.100 0.000 0.000 1.123 69 Y CB 1.986 40.454 38.460 0.013 0.000 1.165 69 Y HN 1.189 nan 8.280 nan 0.000 0.452 70 S N 0.663 116.424 115.700 0.103 0.000 3.364 70 S HA -0.270 4.200 4.470 0.001 0.000 0.361 70 S C 1.147 175.785 174.600 0.063 0.000 1.107 70 S CA 1.220 59.461 58.200 0.069 0.000 1.029 70 S CB -2.046 61.195 63.200 0.068 0.000 0.912 70 S HN 2.268 nan 8.310 nan 0.000 0.513 71 G N -1.150 107.687 108.800 0.061 0.000 2.157 71 G HA2 -0.079 3.882 3.960 0.001 0.000 0.248 71 G HA3 -0.079 3.882 3.960 0.001 0.000 0.248 71 G C 0.177 175.119 174.900 0.070 0.000 0.979 71 G CA 0.589 45.724 45.100 0.058 0.000 0.650 71 G HN 2.337 nan 8.290 nan 0.000 0.529 72 S N -1.813 113.948 115.700 0.101 0.000 2.704 72 S HA 0.785 5.256 4.470 0.001 0.000 0.296 72 S C 0.476 175.179 174.600 0.172 0.000 1.138 72 S CA 0.521 58.786 58.200 0.109 0.000 0.875 72 S CB 1.861 65.112 63.200 0.086 0.000 1.151 72 S HN 2.046 nan 8.310 nan 0.000 0.500 73 S N 0.173 115.962 115.700 0.150 0.000 3.797 73 S HA -0.140 4.330 4.470 0.001 0.000 0.374 73 S C -0.060 174.688 174.600 0.247 0.000 0.970 73 S CA 0.541 58.859 58.200 0.196 0.000 1.177 73 S CB -1.892 61.446 63.200 0.230 0.000 0.891 73 S HN 0.999 nan 8.310 nan 0.000 0.491 74 S N 1.963 117.761 115.700 0.164 0.000 2.565 74 S HA 0.623 5.094 4.470 0.001 0.000 0.274 74 S C 0.269 174.956 174.600 0.146 0.000 1.309 74 S CA -0.036 58.248 58.200 0.140 0.000 1.043 74 S CB 1.564 64.818 63.200 0.091 0.000 0.939 74 S HN 0.606 nan 8.310 nan 0.000 0.504 75 T N 2.448 117.084 114.554 0.138 0.000 2.861 75 T HA 0.683 5.033 4.350 0.001 0.000 0.287 75 T C -0.219 174.518 174.700 0.063 0.000 1.003 75 T CA -0.848 61.327 62.100 0.126 0.000 0.977 75 T CB 1.712 70.690 68.868 0.183 0.000 0.996 75 T HN 0.675 nan 8.240 nan 0.000 0.448 76 T N -1.024 113.568 114.554 0.063 0.000 2.906 76 T HA 0.832 5.183 4.350 0.001 0.000 0.295 76 T C -1.098 173.637 174.700 0.057 0.000 1.061 76 T CA -0.899 61.230 62.100 0.047 0.000 1.000 76 T CB 1.885 70.781 68.868 0.047 0.000 1.103 76 T HN 0.550 nan 8.240 nan 0.000 0.486 77 V N 1.036 120.984 119.914 0.057 0.000 2.851 77 V HA 0.762 4.882 4.120 0.001 0.000 0.307 77 V C -1.222 174.930 176.094 0.097 0.000 1.129 77 V CA -0.263 62.085 62.300 0.079 0.000 0.932 77 V CB 2.377 34.245 31.823 0.076 0.000 1.024 77 V HN 1.250 nan 8.190 nan 0.000 0.426 78 S N 4.678 120.451 115.700 0.122 0.000 2.570 78 S HA 0.823 5.293 4.470 0.001 0.000 0.286 78 S C -1.956 172.789 174.600 0.242 0.000 1.099 78 S CA -0.469 57.820 58.200 0.148 0.000 0.913 78 S CB 1.959 65.216 63.200 0.095 0.000 1.085 78 S HN 0.826 nan 8.310 nan 0.000 0.480 79 Y N 1.217 121.563 120.300 0.076 0.000 2.401 79 Y HA 0.342 4.893 4.550 0.001 0.000 0.330 79 Y C -1.739 174.213 175.900 0.086 0.000 1.071 79 Y CA -0.977 57.168 58.100 0.075 0.000 1.049 79 Y CB 1.161 39.669 38.460 0.079 0.000 1.239 79 Y HN 0.533 nan 8.280 nan 0.000 0.437 80 D N 4.849 124.961 120.400 -0.481 0.000 2.325 80 D HA 0.436 5.077 4.640 0.001 0.000 0.251 80 D C -1.057 174.935 176.300 -0.515 0.000 1.196 80 D CA 0.632 54.413 54.000 -0.365 0.000 0.866 80 D CB 1.583 42.229 40.800 -0.257 0.000 1.101 80 D HN 0.364 nan 8.370 nan 0.000 0.476 81 V N 2.584 122.398 119.914 -0.167 0.000 3.000 81 V HA 0.153 4.274 4.120 0.001 0.000 0.300 81 V C -1.704 174.453 176.094 0.104 0.000 1.251 81 V CA -0.878 61.393 62.300 -0.049 0.000 0.972 81 V CB 2.632 34.511 31.823 0.094 0.000 1.065 81 V HN 0.326 nan 8.190 nan 0.000 0.431 82 D N 5.134 125.565 120.400 0.053 0.000 2.411 82 D HA 0.305 4.945 4.640 0.001 0.000 0.225 82 D C 1.126 177.439 176.300 0.021 0.000 1.156 82 D CA -0.065 53.970 54.000 0.058 0.000 0.874 82 D CB 1.228 42.008 40.800 -0.033 0.000 1.034 82 D HN 0.575 nan 8.370 nan 0.000 0.502 83 L N 3.167 124.405 121.223 0.024 0.000 2.265 83 L HA -0.140 4.201 4.340 0.001 0.000 0.215 83 L C 1.692 178.516 176.870 -0.076 0.000 1.117 83 L CA 0.655 55.443 54.840 -0.087 0.000 0.782 83 L CB -0.319 41.560 42.059 -0.300 0.000 0.914 83 L HN 0.389 nan 8.230 nan 0.000 0.441 84 N N 0.195 118.797 118.700 -0.163 0.000 2.272 84 N HA -0.174 4.566 4.740 0.001 0.000 0.185 84 N C 1.061 176.481 175.510 -0.151 0.000 1.014 84 N CA 0.992 53.864 53.050 -0.296 0.000 0.870 84 N CB -0.079 37.991 38.487 -0.695 0.000 0.975 84 N HN 0.337 nan 8.380 nan 0.000 0.433 85 N N -0.520 118.124 118.700 -0.094 0.000 2.280 85 N HA 0.100 4.840 4.740 0.001 0.000 0.192 85 N C 0.693 176.203 175.510 0.000 0.000 1.109 85 N CA 0.190 53.218 53.050 -0.038 0.000 0.855 85 N CB 0.867 39.334 38.487 -0.032 0.000 0.974 85 N HN 0.097 nan 8.380 nan 0.000 0.482 86 V N -0.340 119.577 119.914 0.004 0.000 2.948 86 V HA 0.278 4.398 4.120 0.001 0.000 0.234 86 V C 0.745 176.862 176.094 0.040 0.000 1.205 86 V CA 0.345 62.664 62.300 0.031 0.000 1.234 86 V CB 0.570 32.417 31.823 0.041 0.000 1.020 86 V HN 0.006 nan 8.190 nan 0.000 0.491 87 L N 2.038 123.281 121.223 0.033 0.000 2.344 87 L HA 0.456 4.797 4.340 0.001 0.000 0.272 87 L C -2.124 174.791 176.870 0.075 0.000 1.035 87 L CA -1.712 53.158 54.840 0.051 0.000 0.807 87 L CB 1.245 43.330 42.059 0.043 0.000 1.237 87 L HN 0.158 nan 8.230 nan 0.000 0.442 88 P HA 0.071 nan 4.420 nan 0.000 0.273 88 P C -0.077 177.325 177.300 0.171 0.000 1.250 88 P CA -0.289 62.893 63.100 0.137 0.000 0.793 88 P CB 0.755 32.543 31.700 0.146 0.000 1.011 89 E N -0.410 119.919 120.200 0.214 0.000 2.153 89 E HA -0.133 4.217 4.350 0.001 0.000 0.194 89 E C -0.140 176.531 176.600 0.119 0.000 0.988 89 E CA 1.312 57.834 56.400 0.204 0.000 0.811 89 E CB -0.016 29.827 29.700 0.238 0.000 0.746 89 E HN 0.476 nan 8.360 nan 0.000 0.466 90 W N 0.614 122.031 121.300 0.196 0.000 2.573 90 W HA 0.348 5.008 4.660 0.001 0.000 0.326 90 W C -0.295 176.273 176.519 0.081 0.000 1.049 90 W CA -0.774 56.653 57.345 0.138 0.000 1.220 90 W CB 1.347 30.833 29.460 0.044 0.000 1.373 90 W HN -0.272 nan 8.180 nan 0.000 0.507 91 V N 0.261 120.354 119.914 0.300 0.000 3.141 91 V HA 0.691 4.811 4.120 0.001 0.000 0.312 91 V C -0.561 175.589 176.094 0.093 0.000 1.157 91 V CA -1.825 60.558 62.300 0.138 0.000 1.041 91 V CB 2.041 33.893 31.823 0.047 0.000 1.071 91 V HN 0.573 nan 8.190 nan 0.000 0.441 92 R N 0.302 120.792 120.500 -0.017 0.000 2.732 92 R HA 0.841 5.181 4.340 0.001 0.000 0.278 92 R C -0.971 175.171 176.300 -0.263 0.000 0.976 92 R CA -0.600 55.446 56.100 -0.090 0.000 0.963 92 R CB 2.188 32.426 30.300 -0.102 0.000 1.150 92 R HN 0.966 nan 8.270 nan 0.000 0.478 93 V N -1.172 118.561 119.914 -0.303 0.000 2.667 93 V HA 0.992 5.113 4.120 0.001 0.000 0.308 93 V C -0.032 175.832 176.094 -0.383 0.000 1.048 93 V CA -0.453 61.537 62.300 -0.517 0.000 0.928 93 V CB 1.644 33.120 31.823 -0.578 0.000 1.004 93 V HN 0.901 nan 8.190 nan 0.000 0.444 94 G N 2.460 110.743 108.800 -0.861 0.000 2.645 94 G HA2 0.667 4.627 3.960 0.001 0.000 0.292 94 G HA3 0.667 4.627 3.960 0.001 0.000 0.292 94 G C -1.848 172.580 174.900 -0.786 0.000 1.415 94 G CA -1.036 43.620 45.100 -0.741 0.000 0.785 94 G HN 0.874 nan 8.290 nan 0.000 0.483 95 L N 0.897 121.804 121.223 -0.527 0.000 2.362 95 L HA 0.762 5.103 4.340 0.001 0.000 0.271 95 L C 0.319 177.156 176.870 -0.055 0.000 1.002 95 L CA -0.894 53.695 54.840 -0.419 0.000 0.818 95 L CB 2.241 43.804 42.059 -0.827 0.000 1.298 95 L HN 0.761 nan 8.230 nan 0.000 0.420 96 S N 1.614 117.267 115.700 -0.077 0.000 2.632 96 S HA 0.991 5.461 4.470 0.001 0.000 0.289 96 S C -0.922 173.575 174.600 -0.171 0.000 1.115 96 S CA -0.431 57.680 58.200 -0.149 0.000 0.889 96 S CB 2.671 65.682 63.200 -0.315 0.000 1.116 96 S HN 0.937 nan 8.310 nan 0.000 0.486 97 A N 0.914 123.648 122.820 -0.144 0.000 2.599 97 A HA 0.833 5.154 4.320 0.001 0.000 0.294 97 A C -0.445 177.093 177.584 -0.078 0.000 1.055 97 A CA -0.371 51.605 52.037 -0.103 0.000 0.683 97 A CB 0.998 19.943 19.000 -0.093 0.000 1.278 97 A HN 1.843 nan 8.150 nan 0.000 0.412 98 T N -1.185 113.340 114.554 -0.049 0.000 2.896 98 T HA 0.900 5.250 4.350 0.001 0.000 0.297 98 T C -0.138 174.553 174.700 -0.015 0.000 1.108 98 T CA -0.024 62.054 62.100 -0.037 0.000 1.004 98 T CB 1.580 70.424 68.868 -0.041 0.000 1.159 98 T HN 1.876 nan 8.240 nan 0.000 0.499 99 T N -1.828 112.713 114.554 -0.021 0.000 2.907 99 T HA 0.912 5.262 4.350 0.001 0.000 0.290 99 T C 0.372 175.039 174.700 -0.055 0.000 1.066 99 T CA -0.227 61.859 62.100 -0.024 0.000 1.012 99 T CB 1.673 70.535 68.868 -0.009 0.000 1.184 99 T HN 1.180 nan 8.240 nan 0.000 0.522 100 G N -0.275 108.471 108.800 -0.090 0.000 3.354 100 G HA2 0.453 4.414 3.960 0.001 0.000 0.174 100 G HA3 0.453 4.414 3.960 0.001 0.000 0.174 100 G C 0.370 175.159 174.900 -0.184 0.000 1.140 100 G CA -0.078 44.943 45.100 -0.131 0.000 0.897 100 G HN 0.780 nan 8.290 nan 0.000 0.685 101 L N -0.328 120.719 121.223 -0.293 0.000 2.046 101 L HA 0.268 4.608 4.340 0.001 0.000 0.208 101 L C 0.614 177.135 176.870 -0.581 0.000 1.077 101 L CA 1.135 55.695 54.840 -0.466 0.000 0.747 101 L CB -0.771 40.901 42.059 -0.645 0.000 0.896 101 L HN 0.361 nan 8.230 nan 0.000 0.432 102 Y N 0.188 120.373 120.300 -0.193 0.000 2.458 102 Y HA 0.539 5.089 4.550 0.001 0.000 0.322 102 Y C 0.335 176.169 175.900 -0.110 0.000 1.259 102 Y CA -0.943 57.069 58.100 -0.146 0.000 1.302 102 Y CB 0.665 39.017 38.460 -0.180 0.000 1.314 102 Y HN 0.038 nan 8.280 nan 0.000 0.509 103 K N -0.001 120.478 120.400 0.131 0.000 2.555 103 K HA 0.723 5.044 4.320 0.001 0.000 0.279 103 K C -1.815 174.831 176.600 0.078 0.000 0.986 103 K CA -1.008 55.321 56.287 0.068 0.000 0.880 103 K CB 3.295 35.821 32.500 0.045 0.000 1.474 103 K HN 0.783 nan 8.250 nan 0.000 0.433 104 E N -0.072 120.169 120.200 0.067 0.000 2.409 104 E HA 0.149 4.500 4.350 0.001 0.000 0.280 104 E C -1.313 175.331 176.600 0.073 0.000 1.079 104 E CA -0.994 55.452 56.400 0.077 0.000 0.840 104 E CB 1.389 31.145 29.700 0.094 0.000 1.309 104 E HN 0.712 nan 8.360 nan 0.000 0.447 105 T N -0.217 114.386 114.554 0.082 0.000 2.901 105 T HA 0.281 4.631 4.350 0.001 0.000 0.301 105 T C -0.133 174.622 174.700 0.092 0.000 1.012 105 T CA -0.411 61.736 62.100 0.078 0.000 1.135 105 T CB -0.073 68.843 68.868 0.081 0.000 0.936 105 T HN 0.497 nan 8.240 nan 0.000 0.539 106 N N 1.946 120.679 118.700 0.055 0.000 3.040 106 N HA 0.239 4.980 4.740 0.001 0.000 0.305 106 N C -0.889 174.631 175.510 0.018 0.000 1.611 106 N CA -0.514 52.566 53.050 0.050 0.000 1.049 106 N CB 0.793 39.281 38.487 0.001 0.000 1.342 106 N HN 0.604 nan 8.380 nan 0.000 0.497 107 T N 1.436 116.037 114.554 0.078 0.000 2.780 107 T HA 0.273 4.624 4.350 0.001 0.000 0.294 107 T C 0.265 175.039 174.700 0.123 0.000 0.949 107 T CA -0.177 61.950 62.100 0.046 0.000 1.074 107 T CB 0.901 69.811 68.868 0.070 0.000 0.910 107 T HN 0.112 nan 8.240 nan 0.000 0.501 108 I N 4.728 125.316 120.570 0.031 0.000 2.321 108 I HA 0.222 4.393 4.170 0.001 0.000 0.291 108 I C 0.458 176.735 176.117 0.267 0.000 0.998 108 I CA -0.569 60.813 61.300 0.137 0.000 1.227 108 I CB 1.341 39.302 38.000 -0.066 0.000 1.368 108 I HN 0.556 nan 8.210 nan 0.000 0.466 109 L N 4.662 126.114 121.223 0.382 0.000 2.463 109 L HA 0.130 4.470 4.340 0.001 0.000 0.219 109 L C 0.795 177.955 176.870 0.485 0.000 1.088 109 L CA 0.575 55.652 54.840 0.395 0.000 0.849 109 L CB -0.177 42.023 42.059 0.235 0.000 1.012 109 L HN 0.785 nan 8.230 nan 0.000 0.468 110 S N -2.874 113.162 115.700 0.560 0.000 2.587 110 S HA 0.591 5.061 4.470 0.001 0.000 0.269 110 S C -2.113 172.932 174.600 0.742 0.000 1.154 110 S CA -0.768 57.727 58.200 0.491 0.000 0.824 110 S CB 1.796 65.164 63.200 0.281 0.000 1.118 110 S HN 0.078 nan 8.310 nan 0.000 0.462 111 W N 2.010 123.588 121.300 0.464 0.000 3.615 111 W HA 0.670 5.331 4.660 0.001 0.000 0.319 111 W C -1.334 175.362 176.519 0.296 0.000 1.172 111 W CA -0.097 57.555 57.345 0.512 0.000 1.240 111 W CB 1.437 31.343 29.460 0.743 0.000 1.313 111 W HN 1.368 nan 8.180 nan 0.000 0.487 112 S N 4.483 120.266 115.700 0.138 0.000 2.595 112 S HA 0.915 5.385 4.470 0.001 0.000 0.281 112 S C -1.646 172.626 174.600 -0.546 0.000 1.117 112 S CA -0.660 57.301 58.200 -0.398 0.000 0.873 112 S CB 2.826 65.926 63.200 -0.167 0.000 1.108 112 S HN 0.792 nan 8.310 nan 0.000 0.477 113 F N 0.256 119.474 119.950 -1.220 0.000 2.635 113 F HA 0.630 5.158 4.527 0.001 0.000 0.314 113 F C -1.465 173.924 175.800 -0.685 0.000 1.119 113 F CA 0.038 57.458 58.000 -0.966 0.000 1.000 113 F CB 1.924 40.099 39.000 -1.374 0.000 1.278 113 F HN 0.777 nan 8.300 nan 0.000 0.446 114 T N 3.617 117.556 114.554 -1.024 0.000 2.921 114 T HA 0.548 4.898 4.350 0.001 0.000 0.297 114 T C -1.401 172.786 174.700 -0.856 0.000 1.013 114 T CA -0.726 61.000 62.100 -0.624 0.000 0.990 114 T CB 1.686 70.394 68.868 -0.267 0.000 1.023 114 T HN 0.603 nan 8.240 nan 0.000 0.447 115 S N 2.345 117.793 115.700 -0.419 0.000 2.513 115 S HA 0.735 5.205 4.470 0.001 0.000 0.299 115 S C -1.270 173.318 174.600 -0.020 0.000 1.087 115 S CA -0.790 57.335 58.200 -0.126 0.000 1.012 115 S CB 0.697 63.997 63.200 0.166 0.000 1.044 115 S HN 0.590 nan 8.310 nan 0.000 0.485 116 K N 2.019 122.424 120.400 0.008 0.000 2.422 116 K HA 0.655 4.976 4.320 0.001 0.000 0.251 116 K C -1.809 174.796 176.600 0.007 0.000 0.933 116 K CA -0.838 55.448 56.287 -0.002 0.000 0.798 116 K CB 2.092 34.572 32.500 -0.033 0.000 1.238 116 K HN 0.420 nan 8.250 nan 0.000 0.428 117 L N 2.451 123.655 121.223 -0.032 0.000 2.441 117 L HA 0.462 4.803 4.340 0.001 0.000 0.270 117 L C -1.697 175.105 176.870 -0.113 0.000 0.973 117 L CA -0.366 54.420 54.840 -0.090 0.000 0.842 117 L CB 1.446 43.398 42.059 -0.178 0.000 1.239 117 L HN 0.513 nan 8.230 nan 0.000 0.406 118 K N 2.818 123.146 120.400 -0.120 0.000 2.323 118 K HA 0.795 5.115 4.320 0.001 0.000 0.259 118 K C -0.411 176.093 176.600 -0.160 0.000 0.947 118 K CA -0.092 56.128 56.287 -0.112 0.000 0.819 118 K CB 1.526 33.984 32.500 -0.070 0.000 1.109 118 K HN 0.750 nan 8.250 nan 0.000 0.429 119 T N 0.470 114.936 114.554 -0.146 0.000 2.910 119 T HA 0.304 4.654 4.350 0.001 0.000 0.279 119 T C 0.972 175.614 174.700 -0.098 0.000 0.989 119 T CA -0.642 61.363 62.100 -0.157 0.000 0.968 119 T CB 0.854 69.632 68.868 -0.150 0.000 1.135 119 T HN 0.475 nan 8.240 nan 0.000 0.562 120 N N 1.146 119.795 118.700 -0.085 0.000 2.094 120 N HA -0.069 4.671 4.740 0.001 0.000 0.191 120 N C 1.474 176.960 175.510 -0.041 0.000 1.023 120 N CA 1.451 54.469 53.050 -0.053 0.000 0.857 120 N CB -1.384 37.077 38.487 -0.043 0.000 1.013 120 N HN 0.988 nan 8.380 nan 0.000 0.426 121 S N 0.873 116.548 115.700 -0.042 0.000 2.553 121 S HA 0.038 4.509 4.470 0.001 0.000 0.271 121 S C 1.771 176.354 174.600 -0.027 0.000 1.362 121 S CA 0.321 58.502 58.200 -0.031 0.000 1.010 121 S CB -0.171 63.012 63.200 -0.029 0.000 0.865 121 S HN 0.351 nan 8.310 nan 0.000 0.543 122 I N -1.104 119.453 120.570 -0.020 0.000 2.567 122 I HA 0.149 4.319 4.170 0.001 0.000 0.257 122 I C 1.240 177.345 176.117 -0.019 0.000 1.184 122 I CA 0.753 62.042 61.300 -0.018 0.000 1.451 122 I CB -0.979 37.013 38.000 -0.013 0.000 1.089 122 I HN 0.583 nan 8.210 nan 0.000 0.441 123 A N 2.832 125.640 122.820 -0.019 0.000 2.580 123 A HA 0.014 4.335 4.320 0.001 0.000 0.244 123 A C -0.205 177.364 177.584 -0.024 0.000 1.045 123 A CA 0.238 52.264 52.037 -0.018 0.000 0.761 123 A CB -0.634 18.355 19.000 -0.018 0.000 0.962 123 A HN 0.636 nan 8.150 nan 0.000 0.512 124 D N 1.753 122.142 120.400 -0.019 0.000 2.344 124 D HA 0.466 5.106 4.640 0.001 0.000 0.244 124 D C 0.640 176.925 176.300 -0.025 0.000 1.134 124 D CA 0.265 54.250 54.000 -0.024 0.000 0.930 124 D CB 0.442 41.230 40.800 -0.021 0.000 1.175 124 D HN 0.824 nan 8.370 nan 0.000 0.437 125 A N 1.501 124.302 122.820 -0.032 0.000 2.615 125 A HA -0.078 4.242 4.320 0.001 0.000 0.240 125 A C 0.192 177.766 177.584 -0.017 0.000 1.003 125 A CA 0.109 52.125 52.037 -0.034 0.000 0.778 125 A CB -0.556 18.423 19.000 -0.036 0.000 0.907 125 A HN 0.516 nan 8.150 nan 0.000 0.507 126 N N 0.523 119.214 118.700 -0.015 0.000 2.508 126 N HA 0.490 5.231 4.740 0.001 0.000 0.264 126 N C 0.021 175.545 175.510 0.025 0.000 1.216 126 N CA 0.823 53.884 53.050 0.019 0.000 0.943 126 N CB 0.975 39.484 38.487 0.035 0.000 1.113 126 N HN 0.899 nan 8.380 nan 0.000 0.447 127 S N 0.805 116.536 115.700 0.053 0.000 2.570 127 S HA 0.660 5.130 4.470 0.001 0.000 0.270 127 S C -1.321 173.339 174.600 0.100 0.000 1.149 127 S CA -1.048 57.185 58.200 0.055 0.000 0.837 127 S CB 1.263 64.472 63.200 0.016 0.000 1.124 127 S HN 0.474 nan 8.310 nan 0.000 0.465 128 L N 1.880 123.168 121.223 0.108 0.000 2.464 128 L HA 0.734 5.074 4.340 0.001 0.000 0.266 128 L C -1.972 174.952 176.870 0.090 0.000 0.965 128 L CA -0.446 54.486 54.840 0.153 0.000 0.833 128 L CB 2.059 44.274 42.059 0.260 0.000 1.296 128 L HN 1.162 nan 8.230 nan 0.000 0.405 129 H N 4.336 123.372 119.070 -0.057 0.000 2.856 129 H HA 0.630 5.187 4.556 0.001 0.000 0.355 129 H C -1.691 173.512 175.328 -0.207 0.000 1.079 129 H CA -0.492 55.429 56.048 -0.212 0.000 1.240 129 H CB 1.645 31.293 29.762 -0.190 0.000 1.701 129 H HN 0.485 nan 8.280 nan 0.000 0.527 130 F N 1.676 120.984 119.950 -1.070 0.000 2.588 130 F HA 0.751 5.279 4.527 0.001 0.000 0.314 130 F C -1.089 173.898 175.800 -1.355 0.000 1.069 130 F CA -1.068 56.221 58.000 -1.184 0.000 0.931 130 F CB 1.920 40.085 39.000 -1.393 0.000 1.260 130 F HN 0.457 nan 8.300 nan 0.000 0.465 131 S N 2.261 117.508 115.700 -0.755 0.000 2.672 131 S HA 0.719 5.190 4.470 0.001 0.000 0.291 131 S C -1.904 172.507 174.600 -0.314 0.000 1.145 131 S CA -0.405 57.506 58.200 -0.482 0.000 1.013 131 S CB 0.287 63.388 63.200 -0.164 0.000 1.017 131 S HN 0.474 nan 8.310 nan 0.000 0.487 132 F N 4.200 124.151 119.950 0.003 0.000 2.403 132 F HA 0.518 5.046 4.527 0.001 0.000 0.355 132 F C 1.139 176.795 175.800 -0.239 0.000 1.119 132 F CA -1.235 56.657 58.000 -0.180 0.000 1.007 132 F CB 1.247 40.051 39.000 -0.327 0.000 1.194 132 F HN 0.509 nan 8.300 nan 0.000 0.443 133 N N 1.772 120.458 118.700 -0.024 0.000 2.282 133 N HA 0.019 4.760 4.740 0.001 0.000 0.185 133 N C -0.040 175.428 175.510 -0.069 0.000 1.099 133 N CA 0.250 53.290 53.050 -0.017 0.000 0.878 133 N CB 0.715 39.221 38.487 0.033 0.000 0.993 133 N HN 0.741 nan 8.380 nan 0.000 0.481 134 Q N -0.923 118.770 119.800 -0.178 0.000 2.501 134 Q HA 0.496 4.836 4.340 0.001 0.000 0.288 134 Q C -1.609 174.148 176.000 -0.404 0.000 1.051 134 Q CA -0.806 54.897 55.803 -0.168 0.000 0.788 134 Q CB 1.192 29.928 28.738 -0.004 0.000 1.469 134 Q HN -0.171 nan 8.270 nan 0.000 0.416 135 F N 1.324 121.308 119.950 0.058 0.000 2.444 135 F HA 0.443 4.971 4.527 0.001 0.000 0.342 135 F C 0.346 176.138 175.800 -0.014 0.000 1.121 135 F CA -0.651 57.339 58.000 -0.016 0.000 0.997 135 F CB 2.224 41.206 39.000 -0.031 0.000 1.130 135 F HN 0.683 nan 8.300 nan 0.000 0.454 136 S N 2.573 118.332 115.700 0.099 0.000 2.603 136 S HA 0.087 4.558 4.470 0.001 0.000 0.268 136 S C 1.209 175.854 174.600 0.075 0.000 1.317 136 S CA -0.808 57.432 58.200 0.066 0.000 1.012 136 S CB 1.205 64.421 63.200 0.027 0.000 0.926 136 S HN 0.684 nan 8.310 nan 0.000 0.539 137 Q N 1.494 121.332 119.800 0.063 0.000 2.133 137 Q HA -0.210 4.131 4.340 0.001 0.000 0.208 137 Q C 0.022 176.051 176.000 0.048 0.000 0.991 137 Q CA 1.612 57.452 55.803 0.062 0.000 0.867 137 Q CB -0.782 27.986 28.738 0.050 0.000 0.911 137 Q HN 0.771 nan 8.270 nan 0.000 0.417 138 N N 1.577 120.294 118.700 0.029 0.000 2.804 138 N HA 0.218 4.958 4.740 0.001 0.000 0.251 138 N C -2.618 172.890 175.510 -0.005 0.000 1.250 138 N CA -1.374 51.684 53.050 0.014 0.000 0.820 138 N CB 1.488 39.978 38.487 0.004 0.000 1.156 138 N HN 0.041 nan 8.380 nan 0.000 0.512 139 P HA 0.171 nan 4.420 nan 0.000 0.263 139 P C 0.197 177.464 177.300 -0.054 0.000 1.601 139 P CA -0.126 62.950 63.100 -0.039 0.000 1.161 139 P CB 0.309 31.991 31.700 -0.032 0.000 1.730 140 K N 1.405 121.758 120.400 -0.078 0.000 2.439 140 K HA -0.075 4.246 4.320 0.001 0.000 0.197 140 K C 0.691 177.157 176.600 -0.223 0.000 1.041 140 K CA 0.987 57.193 56.287 -0.135 0.000 0.970 140 K CB 0.078 32.486 32.500 -0.153 0.000 0.773 140 K HN 0.447 nan 8.250 nan 0.000 0.479 141 D N 0.060 120.370 120.400 -0.150 0.000 2.342 141 D HA 0.030 4.671 4.640 0.001 0.000 0.221 141 D C 0.144 176.388 176.300 -0.093 0.000 1.101 141 D CA 0.030 53.931 54.000 -0.165 0.000 0.837 141 D CB 0.011 40.802 40.800 -0.014 0.000 0.938 141 D HN 0.024 nan 8.370 nan 0.000 0.508 142 L N 0.357 121.577 121.223 -0.006 0.000 2.362 142 L HA 0.478 4.818 4.340 0.001 0.000 0.271 142 L C -0.208 176.719 176.870 0.096 0.000 1.002 142 L CA -1.101 53.770 54.840 0.051 0.000 0.818 142 L CB 2.648 44.726 42.059 0.031 0.000 1.298 142 L HN -0.195 nan 8.230 nan 0.000 0.420 143 I N 4.122 124.721 120.570 0.049 0.000 2.291 143 I HA 0.259 4.430 4.170 0.001 0.000 0.290 143 I C -0.352 175.771 176.117 0.009 0.000 1.050 143 I CA -0.276 61.028 61.300 0.006 0.000 1.245 143 I CB 0.734 38.668 38.000 -0.110 0.000 1.405 143 I HN 0.313 nan 8.210 nan 0.000 0.478 144 L N 7.208 128.439 121.223 0.014 0.000 2.290 144 L HA 0.381 4.721 4.340 0.001 0.000 0.284 144 L C -0.071 176.798 176.870 -0.001 0.000 1.078 144 L CA -0.294 54.548 54.840 0.004 0.000 0.815 144 L CB 0.833 42.898 42.059 0.011 0.000 1.162 144 L HN 0.590 nan 8.230 nan 0.000 0.435 145 Q N 1.627 121.422 119.800 -0.008 0.000 2.377 145 Q HA 0.594 4.935 4.340 0.001 0.000 0.271 145 Q C 0.553 176.542 176.000 -0.017 0.000 1.077 145 Q CA -0.167 55.627 55.803 -0.015 0.000 0.820 145 Q CB 2.467 31.193 28.738 -0.020 0.000 1.347 145 Q HN 0.808 nan 8.270 nan 0.000 0.444 146 G N 2.102 110.891 108.800 -0.019 0.000 2.591 146 G HA2 -0.332 3.628 3.960 0.001 0.000 0.298 146 G HA3 -0.332 3.628 3.960 0.001 0.000 0.298 146 G C 0.022 174.924 174.900 0.003 0.000 1.195 146 G CA 0.472 45.561 45.100 -0.019 0.000 0.989 146 G HN 0.748 nan 8.290 nan 0.000 0.551 147 D N 2.027 122.437 120.400 0.015 0.000 2.339 147 D HA 0.435 5.076 4.640 0.001 0.000 0.217 147 D C 1.430 177.824 176.300 0.157 0.000 1.050 147 D CA 0.880 54.917 54.000 0.062 0.000 0.856 147 D CB -0.140 40.694 40.800 0.058 0.000 0.922 147 D HN 0.842 nan 8.370 nan 0.000 0.518 148 A N 1.010 123.882 122.820 0.086 0.000 2.477 148 A HA 0.421 4.742 4.320 0.001 0.000 0.246 148 A C -0.149 177.534 177.584 0.165 0.000 1.078 148 A CA 0.009 52.080 52.037 0.056 0.000 0.770 148 A CB -0.350 18.619 19.000 -0.051 0.000 1.011 148 A HN 0.179 nan 8.150 nan 0.000 0.494 149 F N -0.331 119.572 119.950 -0.077 0.000 2.686 149 F HA 0.728 5.256 4.527 0.001 0.000 0.311 149 F C -0.119 175.637 175.800 -0.074 0.000 1.128 149 F CA -0.568 57.396 58.000 -0.061 0.000 0.946 149 F CB 0.997 39.975 39.000 -0.037 0.000 1.336 149 F HN 0.556 nan 8.300 nan 0.000 0.457 150 T N -0.294 114.260 114.554 -0.000 0.000 2.875 150 T HA 0.591 4.942 4.350 0.001 0.000 0.284 150 T C -0.736 174.022 174.700 0.096 0.000 0.995 150 T CA -0.488 61.569 62.100 -0.072 0.000 1.060 150 T CB 1.483 70.371 68.868 0.034 0.000 0.967 150 T HN 0.832 nan 8.240 nan 0.000 0.476 151 D N 0.894 121.304 120.400 0.016 0.000 2.549 151 D HA 0.330 4.970 4.640 0.001 0.000 0.270 151 D C 1.366 177.740 176.300 0.123 0.000 1.181 151 D CA -0.654 53.437 54.000 0.152 0.000 1.070 151 D CB 0.375 41.246 40.800 0.120 0.000 1.154 151 D HN 0.430 nan 8.370 nan 0.000 0.602 152 S N -1.060 114.713 115.700 0.121 0.000 2.423 152 S HA -0.132 4.338 4.470 0.001 0.000 0.231 152 S C 0.922 175.570 174.600 0.081 0.000 1.014 152 S CA 0.700 58.955 58.200 0.092 0.000 0.965 152 S CB -0.373 62.875 63.200 0.080 0.000 0.785 152 S HN 0.483 nan 8.310 nan 0.000 0.495 153 D N 1.566 122.015 120.400 0.083 0.000 2.363 153 D HA 0.181 4.821 4.640 0.001 0.000 0.220 153 D C 1.460 177.818 176.300 0.097 0.000 0.994 153 D CA 0.927 54.976 54.000 0.081 0.000 0.890 153 D CB -0.339 40.507 40.800 0.077 0.000 0.906 153 D HN 0.611 nan 8.370 nan 0.000 0.530 154 G N 0.927 109.794 108.800 0.111 0.000 2.132 154 G HA2 -0.235 3.726 3.960 0.001 0.000 0.228 154 G HA3 -0.235 3.726 3.960 0.001 0.000 0.228 154 G C 0.054 175.105 174.900 0.252 0.000 1.000 154 G CA -0.396 44.796 45.100 0.154 0.000 0.693 154 G HN 0.180 nan 8.290 nan 0.000 0.515 155 N N -0.458 118.348 118.700 0.176 0.000 2.466 155 N HA 0.620 5.360 4.740 0.001 0.000 0.294 155 N C -0.269 175.197 175.510 -0.073 0.000 1.129 155 N CA -0.638 52.513 53.050 0.169 0.000 0.931 155 N CB 1.804 40.339 38.487 0.079 0.000 1.193 155 N HN 0.325 nan 8.380 nan 0.000 0.500 156 L N 1.762 122.769 121.223 -0.360 0.000 2.257 156 L HA 0.281 4.621 4.340 0.001 0.000 0.290 156 L C -0.584 175.993 176.870 -0.487 0.000 1.044 156 L CA -0.154 54.296 54.840 -0.649 0.000 0.810 156 L CB 0.499 41.806 42.059 -1.252 0.000 1.193 156 L HN 0.257 nan 8.230 nan 0.000 0.425 157 Q N 5.926 125.349 119.800 -0.629 0.000 2.368 157 Q HA 0.265 4.606 4.340 0.001 0.000 0.256 157 Q C 0.643 176.389 176.000 -0.424 0.000 0.980 157 Q CA -0.193 55.264 55.803 -0.576 0.000 0.887 157 Q CB 1.900 30.054 28.738 -0.973 0.000 1.221 157 Q HN 0.854 nan 8.270 nan 0.000 0.458 158 L N 0.880 121.956 121.223 -0.245 0.000 2.240 158 L HA -0.032 4.308 4.340 0.001 0.000 0.211 158 L C 1.050 177.879 176.870 -0.067 0.000 1.106 158 L CA 0.952 55.694 54.840 -0.164 0.000 0.793 158 L CB 0.037 41.997 42.059 -0.165 0.000 0.927 158 L HN 0.569 nan 8.230 nan 0.000 0.446 159 T N -3.907 110.628 114.554 -0.031 0.000 2.887 159 T HA 0.342 4.693 4.350 0.001 0.000 0.292 159 T C -0.358 174.420 174.700 0.130 0.000 1.087 159 T CA -1.087 61.037 62.100 0.040 0.000 1.009 159 T CB 1.828 70.706 68.868 0.016 0.000 1.203 159 T HN -0.156 nan 8.240 nan 0.000 0.518 160 K N 1.477 121.955 120.400 0.129 0.000 2.412 160 K HA 0.444 4.765 4.320 0.001 0.000 0.281 160 K C -0.034 176.653 176.600 0.145 0.000 1.027 160 K CA -0.375 56.010 56.287 0.164 0.000 0.989 160 K CB 0.788 33.327 32.500 0.066 0.000 0.935 160 K HN 0.626 nan 8.250 nan 0.000 0.475 161 V N -0.817 119.221 119.914 0.208 0.000 2.735 161 V HA 0.402 4.523 4.120 0.001 0.000 0.310 161 V C 0.309 176.469 176.094 0.111 0.000 1.061 161 V CA -1.144 61.246 62.300 0.149 0.000 0.913 161 V CB 1.624 33.546 31.823 0.166 0.000 1.005 161 V HN 0.842 nan 8.190 nan 0.000 0.428 162 S N 2.367 118.106 115.700 0.066 0.000 2.606 162 S HA 0.155 4.626 4.470 0.001 0.000 0.257 162 S C 1.558 176.184 174.600 0.044 0.000 1.327 162 S CA 0.282 58.503 58.200 0.035 0.000 0.984 162 S CB 0.902 64.117 63.200 0.025 0.000 0.941 162 S HN 1.982 nan 8.310 nan 0.000 0.576 163 S N 0.630 116.343 115.700 0.021 0.000 2.419 163 S HA -0.151 4.319 4.470 0.001 0.000 0.235 163 S C 1.783 176.405 174.600 0.038 0.000 1.019 163 S CA 1.175 59.389 58.200 0.024 0.000 0.982 163 S CB -1.279 61.925 63.200 0.007 0.000 0.789 163 S HN 1.088 nan 8.310 nan 0.000 0.490 164 S N 0.160 115.881 115.700 0.035 0.000 2.528 164 S HA 0.480 4.951 4.470 0.001 0.000 0.219 164 S C 1.571 176.199 174.600 0.046 0.000 0.985 164 S CA 0.361 58.583 58.200 0.036 0.000 0.914 164 S CB -0.288 62.928 63.200 0.028 0.000 0.776 164 S HN 1.480 nan 8.310 nan 0.000 0.526 165 G N 1.056 109.891 108.800 0.058 0.000 2.148 165 G HA2 -0.207 3.753 3.960 0.001 0.000 0.203 165 G HA3 -0.207 3.753 3.960 0.001 0.000 0.203 165 G C -0.380 174.556 174.900 0.060 0.000 0.993 165 G CA -0.091 45.049 45.100 0.067 0.000 0.661 165 G HN 0.654 nan 8.290 nan 0.000 0.518 166 D N 1.824 122.256 120.400 0.052 0.000 2.312 166 D HA 0.505 5.146 4.640 0.001 0.000 0.252 166 D C -1.440 174.892 176.300 0.053 0.000 1.150 166 D CA -1.577 52.452 54.000 0.047 0.000 0.870 166 D CB 1.400 42.222 40.800 0.036 0.000 1.153 166 D HN 0.161 nan 8.370 nan 0.000 0.457 167 P HA 0.062 nan 4.420 nan 0.000 0.271 167 P C -0.907 176.418 177.300 0.042 0.000 1.218 167 P CA -0.292 62.842 63.100 0.056 0.000 0.780 167 P CB 0.704 32.438 31.700 0.057 0.000 0.901 168 Q N 1.048 120.871 119.800 0.038 0.000 2.266 168 Q HA 0.517 4.858 4.340 0.001 0.000 0.261 168 Q C 0.712 176.715 176.000 0.005 0.000 0.985 168 Q CA -0.717 55.096 55.803 0.017 0.000 0.873 168 Q CB 1.608 30.353 28.738 0.012 0.000 1.306 168 Q HN 0.507 nan 8.270 nan 0.000 0.447 169 G N 0.528 109.319 108.800 -0.015 0.000 2.599 169 G HA2 0.175 4.136 3.960 0.001 0.000 0.264 169 G HA3 0.175 4.136 3.960 0.001 0.000 0.264 169 G C -0.104 174.770 174.900 -0.042 0.000 1.200 169 G CA -0.631 44.445 45.100 -0.040 0.000 0.896 169 G HN 0.900 nan 8.290 nan 0.000 0.536 170 N N -1.448 117.217 118.700 -0.058 0.000 2.714 170 N HA -0.195 4.545 4.740 0.001 0.000 0.252 170 N C -0.110 175.377 175.510 -0.038 0.000 1.014 170 N CA 0.834 53.851 53.050 -0.055 0.000 0.735 170 N CB -0.611 37.840 38.487 -0.059 0.000 0.924 170 N HN 0.490 nan 8.380 nan 0.000 0.540 171 S N -0.485 115.197 115.700 -0.030 0.000 2.621 171 S HA 0.809 5.280 4.470 0.001 0.000 0.302 171 S C -0.703 173.880 174.600 -0.028 0.000 1.093 171 S CA -0.544 57.645 58.200 -0.018 0.000 1.017 171 S CB 1.956 65.158 63.200 0.003 0.000 1.077 171 S HN 0.259 nan 8.310 nan 0.000 0.517 172 V N 2.356 122.253 119.914 -0.029 0.000 2.891 172 V HA 0.899 5.019 4.120 0.001 0.000 0.304 172 V C -0.357 175.712 176.094 -0.042 0.000 1.171 172 V CA 0.392 62.664 62.300 -0.047 0.000 0.943 172 V CB 1.501 33.286 31.823 -0.063 0.000 1.037 172 V HN 1.156 nan 8.190 nan 0.000 0.427 173 G N 5.535 114.299 108.800 -0.060 0.000 2.718 173 G HA2 0.805 4.765 3.960 0.001 0.000 0.295 173 G HA3 0.805 4.765 3.960 0.001 0.000 0.295 173 G C -1.748 173.101 174.900 -0.084 0.000 1.421 173 G CA -0.908 44.159 45.100 -0.055 0.000 0.902 173 G HN 0.835 nan 8.290 nan 0.000 0.501 174 R N -0.542 119.920 120.500 -0.064 0.000 2.707 174 R HA 0.792 5.132 4.340 0.001 0.000 0.272 174 R C -1.237 175.043 176.300 -0.034 0.000 1.011 174 R CA -1.031 55.047 56.100 -0.037 0.000 0.893 174 R CB 2.559 32.872 30.300 0.021 0.000 1.233 174 R HN 0.890 nan 8.270 nan 0.000 0.464 175 A N 2.760 125.553 122.820 -0.045 0.000 2.375 175 A HA 0.620 4.941 4.320 0.001 0.000 0.295 175 A C -0.926 176.693 177.584 0.058 0.000 1.066 175 A CA -0.742 51.287 52.037 -0.013 0.000 0.722 175 A CB 0.978 19.943 19.000 -0.058 0.000 1.206 175 A HN 0.544 nan 8.150 nan 0.000 0.435 176 L N 1.915 123.193 121.223 0.091 0.000 2.329 176 L HA 0.554 4.895 4.340 0.001 0.000 0.279 176 L C -0.215 176.762 176.870 0.177 0.000 1.014 176 L CA -0.749 54.147 54.840 0.094 0.000 0.814 176 L CB 1.428 43.461 42.059 -0.043 0.000 1.257 176 L HN 0.734 nan 8.230 nan 0.000 0.424 177 F N 1.237 121.213 119.950 0.044 0.000 2.572 177 F HA -0.004 4.524 4.527 0.001 0.000 0.370 177 F C 1.048 176.807 175.800 -0.067 0.000 1.103 177 F CA 0.082 57.986 58.000 -0.159 0.000 1.286 177 F CB 0.380 39.052 39.000 -0.547 0.000 1.105 177 F HN 0.359 nan 8.300 nan 0.000 0.583 178 Y N 4.395 124.147 120.300 -0.913 0.000 2.114 178 Y HA -0.060 4.490 4.550 0.001 0.000 0.282 178 Y C 1.349 176.958 175.900 -0.485 0.000 1.165 178 Y CA 1.604 59.331 58.100 -0.622 0.000 1.148 178 Y CB -0.506 37.620 38.460 -0.557 0.000 0.972 178 Y HN 0.591 nan 8.280 nan 0.000 0.504 179 A N 1.207 123.739 122.820 -0.480 0.000 2.409 179 A HA 0.336 4.656 4.320 0.001 0.000 0.267 179 A C -2.371 175.293 177.584 0.134 0.000 1.127 179 A CA -1.440 50.587 52.037 -0.017 0.000 0.795 179 A CB -0.415 18.713 19.000 0.214 0.000 1.061 179 A HN 0.158 nan 8.150 nan 0.000 0.502 180 P HA 0.204 nan 4.420 nan 0.000 0.267 180 P C -0.703 176.866 177.300 0.448 0.000 1.201 180 P CA 0.078 63.318 63.100 0.233 0.000 0.775 180 P CB 0.525 32.314 31.700 0.149 0.000 0.854 181 V N 2.052 122.235 119.914 0.447 0.000 2.604 181 V HA 0.226 4.346 4.120 0.001 0.000 0.305 181 V C -0.048 176.189 176.094 0.239 0.000 1.043 181 V CA -0.497 62.030 62.300 0.378 0.000 0.888 181 V CB 1.470 33.462 31.823 0.283 0.000 0.995 181 V HN 0.568 nan 8.190 nan 0.000 0.429 182 H N 4.532 123.490 119.070 -0.187 0.000 2.741 182 H HA 0.356 4.913 4.556 0.001 0.000 0.282 182 H C 0.964 176.142 175.328 -0.249 0.000 1.122 182 H CA -0.474 55.148 56.048 -0.711 0.000 1.293 182 H CB 0.974 30.091 29.762 -1.075 0.000 1.415 182 H HN 0.795 nan 8.280 nan 0.000 0.472 183 I N 1.866 122.412 120.570 -0.040 0.000 3.427 183 I HA 0.229 4.399 4.170 0.001 0.000 0.288 183 I C 0.139 176.362 176.117 0.177 0.000 1.249 183 I CA -0.020 61.344 61.300 0.107 0.000 1.421 183 I CB 0.619 38.740 38.000 0.202 0.000 1.086 183 I HN 0.371 nan 8.210 nan 0.000 0.448 184 W N 2.727 123.867 121.300 -0.267 0.000 3.146 184 W HA 0.426 5.086 4.660 0.001 0.000 0.319 184 W C -1.894 174.405 176.519 -0.366 0.000 1.258 184 W CA -0.641 56.561 57.345 -0.239 0.000 1.189 184 W CB 1.966 31.390 29.460 -0.060 0.000 1.412 184 W HN 0.147 nan 8.180 nan 0.000 0.567 185 E N 0.426 120.074 120.200 -0.920 0.000 2.413 185 E HA 0.434 4.784 4.350 0.001 0.000 0.277 185 E C 0.270 176.458 176.600 -0.686 0.000 0.958 185 E CA -0.239 55.830 56.400 -0.552 0.000 0.779 185 E CB 1.748 31.207 29.700 -0.401 0.000 1.278 185 E HN 0.335 nan 8.360 nan 0.000 0.456 186 K N 0.773 121.053 120.400 -0.200 0.000 2.113 186 K HA -0.146 4.175 4.320 0.001 0.000 0.208 186 K C 1.845 178.350 176.600 -0.157 0.000 1.047 186 K CA 2.543 58.797 56.287 -0.055 0.000 0.928 186 K CB -1.242 31.283 32.500 0.042 0.000 0.716 186 K HN 0.608 nan 8.250 nan 0.000 0.446 187 S N -0.234 115.330 115.700 -0.227 0.000 2.607 187 S HA 0.493 4.964 4.470 0.001 0.000 0.224 187 S C 1.103 175.510 174.600 -0.322 0.000 0.969 187 S CA 0.056 58.135 58.200 -0.203 0.000 0.927 187 S CB -0.559 62.556 63.200 -0.141 0.000 0.772 187 S HN 0.772 nan 8.310 nan 0.000 0.533 188 A N 0.974 123.404 122.820 -0.650 0.000 2.462 188 A HA 0.532 4.853 4.320 0.001 0.000 0.243 188 A C 1.147 178.468 177.584 -0.439 0.000 1.076 188 A CA -0.462 51.090 52.037 -0.807 0.000 0.773 188 A CB 0.366 18.304 19.000 -1.770 0.000 1.010 188 A HN 0.214 nan 8.150 nan 0.000 0.493 189 V N 2.222 122.001 119.914 -0.225 0.000 2.521 189 V HA 0.114 4.235 4.120 0.001 0.000 0.239 189 V C 0.726 176.864 176.094 0.074 0.000 1.053 189 V CA 1.574 63.852 62.300 -0.037 0.000 1.073 189 V CB 0.285 32.085 31.823 -0.039 0.000 0.746 189 V HN 0.810 nan 8.190 nan 0.000 0.476 190 V N -0.659 119.279 119.914 0.040 0.000 2.888 190 V HA 0.889 5.010 4.120 0.001 0.000 0.309 190 V C -1.420 174.751 176.094 0.128 0.000 1.114 190 V CA -0.060 62.317 62.300 0.128 0.000 0.940 190 V CB 1.808 33.652 31.823 0.036 0.000 1.021 190 V HN 0.324 nan 8.190 nan 0.000 0.426 191 A N 4.321 127.294 122.820 0.255 0.000 2.386 191 A HA 1.012 5.332 4.320 0.001 0.000 0.311 191 A C -0.354 177.330 177.584 0.167 0.000 1.068 191 A CA 0.032 52.212 52.037 0.237 0.000 0.743 191 A CB 1.939 21.214 19.000 0.460 0.000 1.258 191 A HN 1.941 nan 8.150 nan 0.000 0.429 192 S N 0.428 116.204 115.700 0.126 0.000 2.564 192 S HA 0.906 5.376 4.470 0.001 0.000 0.274 192 S C -0.806 173.864 174.600 0.116 0.000 1.124 192 S CA -0.661 57.559 58.200 0.035 0.000 0.869 192 S CB 1.336 64.491 63.200 -0.076 0.000 1.105 192 S HN 1.747 nan 8.310 nan 0.000 0.472 193 F N -0.654 119.322 119.950 0.044 0.000 2.613 193 F HA 0.833 5.360 4.527 0.001 0.000 0.310 193 F C -1.410 174.305 175.800 -0.141 0.000 1.085 193 F CA -0.874 57.044 58.000 -0.137 0.000 0.945 193 F CB 1.550 40.524 39.000 -0.044 0.000 1.298 193 F HN 0.788 nan 8.300 nan 0.000 0.455 194 D N 1.813 122.142 120.400 -0.119 0.000 2.738 194 D HA 0.667 5.308 4.640 0.001 0.000 0.237 194 D C -1.790 174.446 176.300 -0.107 0.000 1.123 194 D CA -0.694 53.258 54.000 -0.081 0.000 0.856 194 D CB 2.360 43.084 40.800 -0.127 0.000 1.552 194 D HN 1.061 nan 8.370 nan 0.000 0.480 195 A N 1.677 124.494 122.820 -0.006 0.000 2.414 195 A HA 0.677 4.998 4.320 0.001 0.000 0.306 195 A C -0.784 176.829 177.584 0.047 0.000 1.054 195 A CA -0.589 51.437 52.037 -0.018 0.000 0.724 195 A CB 2.012 20.768 19.000 -0.405 0.000 1.267 195 A HN 0.502 nan 8.150 nan 0.000 0.418 196 T N 1.958 116.613 114.554 0.169 0.000 2.876 196 T HA 0.734 5.084 4.350 0.001 0.000 0.289 196 T C -0.916 174.031 174.700 0.412 0.000 1.014 196 T CA -0.161 62.042 62.100 0.172 0.000 0.986 196 T CB 0.838 69.824 68.868 0.197 0.000 1.021 196 T HN 0.939 nan 8.240 nan 0.000 0.458 197 F N -0.538 119.514 119.950 0.170 0.000 2.626 197 F HA 0.827 5.355 4.527 0.001 0.000 0.311 197 F C -0.278 175.629 175.800 0.179 0.000 1.088 197 F CA -1.154 56.998 58.000 0.254 0.000 0.949 197 F CB 1.136 40.279 39.000 0.239 0.000 1.322 197 F HN 0.551 nan 8.300 nan 0.000 0.461 198 T N 0.447 115.231 114.554 0.382 0.000 2.888 198 T HA 0.825 5.175 4.350 0.001 0.000 0.284 198 T C -0.989 173.972 174.700 0.436 0.000 1.017 198 T CA -0.561 61.672 62.100 0.221 0.000 1.022 198 T CB 1.715 70.641 68.868 0.097 0.000 1.013 198 T HN 0.994 nan 8.240 nan 0.000 0.465 199 F N 0.783 120.864 119.950 0.218 0.000 2.643 199 F HA 0.878 5.405 4.527 0.001 0.000 0.314 199 F C -1.961 173.958 175.800 0.198 0.000 1.096 199 F CA -1.902 56.249 58.000 0.251 0.000 0.953 199 F CB 1.586 40.791 39.000 0.342 0.000 1.345 199 F HN 0.648 nan 8.300 nan 0.000 0.468 200 L N 3.078 124.516 121.223 0.358 0.000 2.504 200 L HA 0.596 4.936 4.340 0.001 0.000 0.265 200 L C -1.826 175.230 176.870 0.311 0.000 0.975 200 L CA -0.531 54.447 54.840 0.229 0.000 0.864 200 L CB 1.319 43.453 42.059 0.126 0.000 1.212 200 L HN 0.708 nan 8.230 nan 0.000 0.416 201 I N 5.090 125.895 120.570 0.392 0.000 2.330 201 I HA 0.418 4.589 4.170 0.001 0.000 0.289 201 I C -0.157 176.068 176.117 0.181 0.000 1.001 201 I CA -0.368 61.115 61.300 0.305 0.000 1.193 201 I CB 1.031 39.260 38.000 0.381 0.000 1.345 201 I HN 0.534 nan 8.210 nan 0.000 0.461 202 K N 4.000 124.475 120.400 0.125 0.000 2.340 202 K HA 0.751 5.071 4.320 0.001 0.000 0.244 202 K C -0.916 175.724 176.600 0.067 0.000 0.973 202 K CA -0.891 55.444 56.287 0.079 0.000 0.828 202 K CB 2.442 34.983 32.500 0.068 0.000 1.226 202 K HN 0.441 nan 8.250 nan 0.000 0.437 203 S N 1.044 116.772 115.700 0.047 0.000 2.584 203 S HA 0.303 4.773 4.470 0.001 0.000 0.280 203 S C -2.456 172.164 174.600 0.034 0.000 1.162 203 S CA -1.022 57.206 58.200 0.046 0.000 0.951 203 S CB 1.094 64.322 63.200 0.048 0.000 1.108 203 S HN 0.401 nan 8.310 nan 0.000 0.464 204 P HA 0.139 nan 4.420 nan 0.000 0.230 204 P C -0.316 177.006 177.300 0.037 0.000 1.158 204 P CA 0.409 63.530 63.100 0.034 0.000 0.769 204 P CB -0.002 31.720 31.700 0.037 0.000 0.807 205 D N -0.696 119.734 120.400 0.050 0.000 2.362 205 D HA 0.116 4.757 4.640 0.001 0.000 0.242 205 D C 1.711 178.014 176.300 0.004 0.000 1.132 205 D CA 0.133 54.165 54.000 0.053 0.000 0.907 205 D CB 0.781 41.638 40.800 0.095 0.000 1.195 205 D HN -0.087 nan 8.370 nan 0.000 0.429 206 R N 1.953 122.439 120.500 -0.024 0.000 2.115 206 R HA -0.062 4.279 4.340 0.001 0.000 0.226 206 R C 0.791 177.043 176.300 -0.079 0.000 1.100 206 R CA 1.022 57.093 56.100 -0.048 0.000 0.980 206 R CB -0.522 29.748 30.300 -0.049 0.000 0.875 206 R HN 0.485 nan 8.270 nan 0.000 0.445 207 E N 1.532 121.648 120.200 -0.139 0.000 2.183 207 E HA 0.262 4.612 4.350 0.001 0.000 0.250 207 E C -2.669 173.908 176.600 -0.037 0.000 0.901 207 E CA -2.252 54.069 56.400 -0.132 0.000 0.741 207 E CB 2.060 31.591 29.700 -0.282 0.000 1.182 207 E HN 0.326 nan 8.360 nan 0.000 0.425 208 P HA 0.217 nan 4.420 nan 0.000 0.270 208 P C -0.751 176.640 177.300 0.150 0.000 1.223 208 P CA -0.132 63.017 63.100 0.083 0.000 0.785 208 P CB 1.029 32.763 31.700 0.057 0.000 0.923 209 A N 0.775 123.670 122.820 0.124 0.000 2.608 209 A HA 0.400 4.720 4.320 0.001 0.000 0.292 209 A C -0.054 177.570 177.584 0.066 0.000 1.066 209 A CA -0.453 51.646 52.037 0.104 0.000 0.676 209 A CB 0.793 19.747 19.000 -0.078 0.000 1.277 209 A HN 0.474 nan 8.150 nan 0.000 0.413 210 D N -0.333 120.102 120.400 0.058 0.000 2.455 210 D HA 0.405 5.045 4.640 0.001 0.000 0.228 210 D C 0.796 177.166 176.300 0.117 0.000 1.070 210 D CA 1.555 55.610 54.000 0.092 0.000 0.881 210 D CB 1.387 42.214 40.800 0.044 0.000 1.087 210 D HN 1.239 nan 8.370 nan 0.000 0.498 211 G N 0.448 109.298 108.800 0.084 0.000 2.362 211 G HA2 0.224 4.185 3.960 0.001 0.000 0.288 211 G HA3 0.224 4.185 3.960 0.001 0.000 0.288 211 G C -1.836 173.067 174.900 0.004 0.000 1.305 211 G CA -0.864 44.285 45.100 0.082 0.000 0.910 211 G HN 0.028 nan 8.290 nan 0.000 0.518 212 I N 0.519 121.061 120.570 -0.047 0.000 2.769 212 I HA 0.693 4.864 4.170 0.001 0.000 0.298 212 I C 0.176 176.230 176.117 -0.105 0.000 1.128 212 I CA -0.704 60.531 61.300 -0.109 0.000 1.031 212 I CB 2.833 40.744 38.000 -0.149 0.000 1.235 212 I HN 0.948 nan 8.210 nan 0.000 0.423 213 T N 1.511 115.994 114.554 -0.119 0.000 2.906 213 T HA 0.620 4.970 4.350 0.001 0.000 0.295 213 T C -1.144 173.545 174.700 -0.019 0.000 1.075 213 T CA -0.629 61.459 62.100 -0.020 0.000 1.005 213 T CB 1.982 70.845 68.868 -0.009 0.000 1.136 213 T HN 0.336 nan 8.240 nan 0.000 0.498 214 F N 3.962 123.915 119.950 0.006 0.000 2.443 214 F HA 0.758 5.285 4.527 0.001 0.000 0.335 214 F C -1.323 174.590 175.800 0.189 0.000 1.104 214 F CA -1.562 56.450 58.000 0.020 0.000 1.013 214 F CB 1.068 40.182 39.000 0.191 0.000 1.136 214 F HN 0.761 nan 8.300 nan 0.000 0.470 215 F N 5.028 124.433 119.950 -0.909 0.000 2.626 215 F HA 0.810 5.338 4.527 0.001 0.000 0.311 215 F C -2.060 173.296 175.800 -0.740 0.000 1.088 215 F CA -1.797 55.825 58.000 -0.629 0.000 0.949 215 F CB 1.219 39.999 39.000 -0.367 0.000 1.322 215 F HN 0.301 nan 8.300 nan 0.000 0.461 216 I N 2.327 122.678 120.570 -0.365 0.000 2.466 216 I HA 0.790 4.961 4.170 0.001 0.000 0.289 216 I C -0.545 175.519 176.117 -0.088 0.000 1.026 216 I CA -0.900 60.193 61.300 -0.345 0.000 1.078 216 I CB 1.607 39.449 38.000 -0.263 0.000 1.249 216 I HN 1.038 nan 8.210 nan 0.000 0.429 217 A N 5.234 128.004 122.820 -0.084 0.000 2.569 217 A HA 0.582 4.903 4.320 0.001 0.000 0.290 217 A C -0.817 176.777 177.584 0.017 0.000 1.136 217 A CA -0.896 51.157 52.037 0.026 0.000 0.710 217 A CB 1.254 20.338 19.000 0.139 0.000 1.303 217 A HN 0.774 nan 8.150 nan 0.000 0.413 218 N N 0.597 119.318 118.700 0.036 0.000 2.294 218 N HA -0.081 4.660 4.740 0.001 0.000 0.248 218 N C 1.097 176.620 175.510 0.022 0.000 1.242 218 N CA 0.940 54.016 53.050 0.042 0.000 0.848 218 N CB 0.304 38.812 38.487 0.035 0.000 1.084 218 N HN 0.842 nan 8.380 nan 0.000 0.457 219 T N -1.848 112.724 114.554 0.029 0.000 2.778 219 T HA -0.253 4.097 4.350 0.001 0.000 0.269 219 T C 0.844 175.515 174.700 -0.048 0.000 1.050 219 T CA 1.556 63.651 62.100 -0.009 0.000 1.137 219 T CB -0.362 68.497 68.868 -0.015 0.000 0.860 219 T HN 0.732 nan 8.240 nan 0.000 0.468 220 D N 1.130 121.508 120.400 -0.036 0.000 2.336 220 D HA 0.069 4.709 4.640 0.001 0.000 0.228 220 D C 0.627 176.907 176.300 -0.034 0.000 1.120 220 D CA -0.162 53.809 54.000 -0.048 0.000 0.839 220 D CB -0.813 39.961 40.800 -0.043 0.000 0.932 220 D HN 0.353 nan 8.370 nan 0.000 0.509 221 T N 0.534 115.078 114.554 -0.016 0.000 2.946 221 T HA 0.228 4.579 4.350 0.001 0.000 0.312 221 T C 0.107 174.798 174.700 -0.015 0.000 1.066 221 T CA 0.154 62.254 62.100 -0.001 0.000 1.138 221 T CB 0.300 69.209 68.868 0.068 0.000 1.014 221 T HN 0.366 nan 8.240 nan 0.000 0.544 222 S N 3.997 119.673 115.700 -0.040 0.000 2.588 222 S HA 0.563 5.034 4.470 0.001 0.000 0.275 222 S C -0.349 174.197 174.600 -0.089 0.000 1.130 222 S CA -1.149 57.020 58.200 -0.052 0.000 0.855 222 S CB 0.831 64.002 63.200 -0.048 0.000 1.116 222 S HN 0.730 nan 8.310 nan 0.000 0.472 223 I N 2.444 122.958 120.570 -0.094 0.000 2.752 223 I HA 0.134 4.304 4.170 0.001 0.000 0.286 223 I C -2.110 173.946 176.117 -0.102 0.000 1.180 223 I CA -1.106 60.120 61.300 -0.123 0.000 1.404 223 I CB -0.281 37.660 38.000 -0.100 0.000 1.389 223 I HN 0.452 nan 8.210 nan 0.000 0.549 224 P HA 0.013 nan 4.420 nan 0.000 0.269 224 P C -0.186 177.080 177.300 -0.057 0.000 1.209 224 P CA -0.225 62.828 63.100 -0.078 0.000 0.776 224 P CB 0.644 32.297 31.700 -0.078 0.000 0.876 225 S N 1.886 117.562 115.700 -0.040 0.000 2.552 225 S HA 0.324 4.795 4.470 0.001 0.000 0.289 225 S C 1.391 175.976 174.600 -0.025 0.000 1.304 225 S CA 0.904 59.085 58.200 -0.031 0.000 1.063 225 S CB -1.129 62.056 63.200 -0.024 0.000 0.848 225 S HN 0.903 nan 8.310 nan 0.000 0.499 226 G N 2.894 111.679 108.800 -0.025 0.000 2.153 226 G HA2 -0.278 3.683 3.960 0.001 0.000 0.252 226 G HA3 -0.278 3.683 3.960 0.001 0.000 0.252 226 G C 0.576 175.468 174.900 -0.014 0.000 0.994 226 G CA 0.738 45.827 45.100 -0.018 0.000 0.698 226 G HN 1.556 nan 8.290 nan 0.000 0.521 227 S N -0.525 115.158 115.700 -0.028 0.000 2.597 227 S HA 0.545 5.015 4.470 0.001 0.000 0.224 227 S C 1.437 176.014 174.600 -0.038 0.000 0.955 227 S CA 0.734 58.915 58.200 -0.031 0.000 0.933 227 S CB 0.542 63.699 63.200 -0.071 0.000 0.788 227 S HN 1.526 nan 8.310 nan 0.000 0.488 228 G N 0.565 109.344 108.800 -0.035 0.000 2.716 228 G HA2 0.448 4.409 3.960 0.001 0.000 0.251 228 G HA3 0.448 4.409 3.960 0.001 0.000 0.251 228 G C 0.990 175.874 174.900 -0.027 0.000 1.224 228 G CA -0.090 44.987 45.100 -0.038 0.000 0.891 228 G HN 1.088 nan 8.290 nan 0.000 0.561 229 G N 0.893 109.672 108.800 -0.034 0.000 2.665 229 G HA2 -0.433 3.527 3.960 0.001 0.000 0.326 229 G HA3 -0.433 3.527 3.960 0.001 0.000 0.326 229 G C 1.638 176.541 174.900 0.005 0.000 1.231 229 G CA 1.944 47.025 45.100 -0.031 0.000 0.992 229 G HN 1.375 nan 8.290 nan 0.000 0.549 230 R N 0.941 121.459 120.500 0.031 0.000 2.200 230 R HA 0.113 4.454 4.340 0.001 0.000 0.234 230 R C 2.307 178.650 176.300 0.071 0.000 1.127 230 R CA 1.939 58.084 56.100 0.076 0.000 0.989 230 R CB -0.413 29.945 30.300 0.096 0.000 0.869 230 R HN 0.527 nan 8.270 nan 0.000 0.459 231 L N 1.086 122.341 121.223 0.054 0.000 2.592 231 L HA 0.216 4.556 4.340 0.001 0.000 0.227 231 L C 0.583 177.492 176.870 0.066 0.000 1.127 231 L CA -0.079 54.818 54.840 0.095 0.000 0.884 231 L CB -0.117 42.000 42.059 0.097 0.000 1.065 231 L HN 0.172 nan 8.230 nan 0.000 0.457 232 L N 0.340 121.566 121.223 0.004 0.000 4.232 232 L HA -0.290 4.051 4.340 0.001 0.000 0.415 232 L C 1.156 177.930 176.870 -0.160 0.000 1.168 232 L CA 0.359 55.164 54.840 -0.058 0.000 0.966 232 L CB -2.387 39.651 42.059 -0.035 0.000 2.052 232 L HN 0.538 nan 8.230 nan 0.000 0.887 233 G N -1.056 107.652 108.800 -0.154 0.000 2.148 233 G HA2 -0.325 3.636 3.960 0.001 0.000 0.254 233 G HA3 -0.325 3.636 3.960 0.001 0.000 0.254 233 G C 0.593 175.274 174.900 -0.364 0.000 0.981 233 G CA 0.536 45.503 45.100 -0.221 0.000 0.670 233 G HN 0.426 nan 8.290 nan 0.000 0.528 234 L N -2.318 118.664 121.223 -0.403 0.000 2.577 234 L HA 0.497 4.838 4.340 0.001 0.000 0.225 234 L C 0.545 176.914 176.870 -0.836 0.000 1.053 234 L CA 0.149 54.535 54.840 -0.757 0.000 0.866 234 L CB 0.276 41.739 42.059 -0.994 0.000 1.132 234 L HN 0.116 nan 8.230 nan 0.000 0.486 235 F N 0.009 119.874 119.950 -0.141 0.000 2.546 235 F HA 0.403 4.930 4.527 0.001 0.000 0.320 235 F C -1.683 174.073 175.800 -0.074 0.000 1.076 235 F CA -2.070 55.873 58.000 -0.094 0.000 0.928 235 F CB 0.930 39.886 39.000 -0.074 0.000 1.189 235 F HN -0.300 nan 8.300 nan 0.000 0.465 236 P HA 0.008 nan 4.420 nan 0.000 0.231 236 P C -0.760 176.574 177.300 0.056 0.000 1.168 236 P CA 1.062 64.198 63.100 0.059 0.000 0.779 236 P CB 0.221 31.945 31.700 0.040 0.000 0.844 237 D N -2.203 118.243 120.400 0.077 0.000 2.759 237 D HA 0.443 5.083 4.640 0.001 0.000 0.321 237 D C -0.411 175.886 176.300 -0.004 0.000 1.267 237 D CA -0.929 53.088 54.000 0.029 0.000 0.933 237 D CB -0.077 40.729 40.800 0.009 0.000 1.431 237 D HN -0.187 nan 8.370 nan 0.000 0.504 238 A N -0.465 122.334 122.820 -0.036 0.000 2.460 238 A HA 0.252 4.573 4.320 0.001 0.000 0.258 238 A C 0.187 177.705 177.584 -0.110 0.000 1.300 238 A CA -0.477 51.513 52.037 -0.078 0.000 0.913 238 A CB -1.305 17.669 19.000 -0.044 0.000 1.031 238 A HN 0.456 nan 8.150 nan 0.000 0.512 239 N N 0.000 118.639 118.700 -0.102 0.000 1.763 239 N HA 0.000 4.740 4.740 0.001 0.000 0.220 239 N CA 0.000 52.991 53.050 -0.098 0.000 0.885 239 N CB 0.000 38.449 38.487 -0.063 0.000 1.341 239 N HN 0.000 nan 8.380 nan 0.000 0.667