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 3c9s_1_B DATA FIRST_RESID -4 DATA SEQUENCE QGSFTMRLKE LGEFGLIDLI KKTLESKVIG DDTAPVEYCS KKLLLTTDVL DATA SEQUENCE NEGVHFLRSY IPEAVGWKAI SVNVSDVIAN GGLPKWALIS LNLPEDLEVS DATA SEQUENCE YVERFYIGVK RACEFYKCEV VGGNISKSEK IGISVFLVGE TERFVGRDGA DATA SEQUENCE RLGDSVFVSG TLGDSRAGLE LLLMEKEEYE PFELALIQRH LRPTARIDYV DATA SEQUENCE KHIQKYANAS MDISDGLVAD ANHLAQRSGV KIEILSEKLP LSNELKMYCE DATA SEQUENCE KYGKNPIEYA LFGGEDYQLL FTHPKERWNP FLDMTEIGRV EEGEGVFVDG DATA SEQUENCE KK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -4 Q HA 0.000 nan 4.340 nan 0.000 0.214 -4 Q C 0.000 175.974 176.000 -0.044 0.000 1.003 -4 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 -4 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 -3 G N 0.183 108.950 108.800 -0.054 0.000 2.416 -3 G HA2 0.584 4.544 3.960 -0.000 0.000 0.329 -3 G HA3 0.584 4.544 3.960 -0.000 0.000 0.329 -3 G C -1.053 173.605 174.900 -0.403 0.000 1.173 -3 G CA -0.759 44.166 45.100 -0.292 0.000 0.929 -3 G HN 0.377 nan 8.290 nan 0.000 0.475 -2 S N 0.876 116.278 115.700 -0.497 0.000 2.420 -2 S HA 0.349 4.819 4.470 -0.000 0.000 0.313 -2 S C -0.280 174.039 174.600 -0.467 0.000 1.079 -2 S CA -0.447 57.558 58.200 -0.324 0.000 1.104 -2 S CB 0.456 63.548 63.200 -0.179 0.000 0.969 -2 S HN 0.497 nan 8.310 nan 0.000 0.471 -1 F N 0.943 120.892 119.950 -0.001 0.000 2.682 -1 F HA 0.111 4.638 4.527 -0.000 0.000 0.308 -1 F C 1.641 177.441 175.800 -0.000 0.000 1.093 -1 F CA -0.538 57.462 58.000 -0.001 0.000 1.244 -1 F CB 0.037 39.037 39.000 -0.000 0.000 1.052 -1 F HN 0.400 nan 8.300 nan 0.000 0.573 0 T N -0.391 114.235 114.554 0.120 0.000 2.928 0 T HA 0.080 4.430 4.350 -0.000 0.000 0.305 0 T C 0.221 174.952 174.700 0.053 0.000 1.035 0 T CA -0.617 61.529 62.100 0.078 0.000 1.145 0 T CB 1.027 69.922 68.868 0.044 0.000 0.963 0 T HN 0.188 nan 8.240 nan 0.000 0.545 1 M N 3.166 122.795 119.600 0.049 0.000 2.251 1 M HA 0.117 4.597 4.480 -0.000 0.000 0.343 1 M C 0.245 176.557 176.300 0.020 0.000 1.245 1 M CA 0.086 55.407 55.300 0.035 0.000 1.061 1 M CB 0.287 32.907 32.600 0.032 0.000 1.723 1 M HN 0.598 nan 8.290 nan 0.000 0.449 2 R N 4.051 124.559 120.500 0.013 0.000 2.758 2 R HA 0.362 4.702 4.340 -0.000 0.000 0.265 2 R C 0.892 177.194 176.300 0.002 0.000 1.016 2 R CA -0.628 55.474 56.100 0.003 0.000 1.040 2 R CB 0.661 30.959 30.300 -0.003 0.000 1.152 2 R HN 0.896 nan 8.270 nan 0.000 0.503 3 L N 1.179 122.399 121.223 -0.004 0.000 2.042 3 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 3 L C 2.540 179.404 176.870 -0.011 0.000 1.076 3 L CA 1.627 56.462 54.840 -0.008 0.000 0.749 3 L CB -0.422 41.629 42.059 -0.013 0.000 0.893 3 L HN 0.634 nan 8.230 nan 0.000 0.432 4 K N 0.535 120.928 120.400 -0.012 0.000 2.074 4 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 4 K C 1.900 178.496 176.600 -0.006 0.000 1.048 4 K CA 1.948 58.228 56.287 -0.013 0.000 0.926 4 K CB 0.080 32.573 32.500 -0.012 0.000 0.713 4 K HN 0.268 nan 8.250 nan 0.000 0.444 5 E N 0.706 120.906 120.200 0.001 0.000 2.028 5 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 5 E C 1.839 178.446 176.600 0.011 0.000 0.988 5 E CA 1.085 57.490 56.400 0.009 0.000 0.799 5 E CB -0.226 29.483 29.700 0.016 0.000 0.755 5 E HN 0.183 nan 8.360 nan 0.000 0.447 6 L N -0.250 120.980 121.223 0.010 0.000 2.083 6 L HA 0.026 4.366 4.340 -0.000 0.000 0.209 6 L C 0.907 177.785 176.870 0.013 0.000 1.083 6 L CA 1.994 56.843 54.840 0.015 0.000 0.752 6 L CB -0.676 41.391 42.059 0.014 0.000 0.899 6 L HN 0.237 nan 8.230 nan 0.000 0.433 7 G N -1.146 107.649 108.800 -0.009 0.000 2.712 7 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.686 7 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.686 7 G C 0.345 175.195 174.900 -0.082 0.000 1.321 7 G CA 0.099 45.179 45.100 -0.034 0.000 0.813 7 G HN 0.445 nan 8.290 nan 0.000 0.599 8 E N -0.194 119.880 120.200 -0.210 0.000 2.021 8 E HA -0.163 4.187 4.350 -0.000 0.000 0.200 8 E C 2.231 178.657 176.600 -0.289 0.000 1.015 8 E CA 2.137 58.327 56.400 -0.349 0.000 0.824 8 E CB -0.194 29.100 29.700 -0.676 0.000 0.762 8 E HN 0.529 nan 8.360 nan 0.000 0.454 9 F N 0.325 120.320 119.950 0.074 0.000 2.234 9 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 9 F C 2.389 178.223 175.800 0.058 0.000 1.087 9 F CA 1.077 59.127 58.000 0.084 0.000 1.340 9 F CB -1.006 38.058 39.000 0.107 0.000 1.031 9 F HN 0.160 nan 8.300 nan 0.000 0.500 10 G N -0.113 108.785 108.800 0.164 0.000 2.422 10 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 10 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 10 G C 1.781 176.725 174.900 0.074 0.000 1.140 10 G CA 0.371 45.536 45.100 0.108 0.000 0.775 10 G HN 0.366 nan 8.290 nan 0.000 0.545 11 L N 0.109 121.360 121.223 0.047 0.000 2.027 11 L HA 0.057 4.396 4.340 -0.000 0.000 0.206 11 L C 2.804 179.704 176.870 0.050 0.000 1.074 11 L CA 1.023 55.881 54.840 0.030 0.000 0.745 11 L CB -0.194 41.865 42.059 -0.000 0.000 0.898 11 L HN 0.198 nan 8.230 nan 0.000 0.433 12 I N -0.005 120.610 120.570 0.074 0.000 2.264 12 I HA -0.332 3.838 4.170 -0.000 0.000 0.248 12 I C 1.991 178.166 176.117 0.096 0.000 1.111 12 I CA 1.200 62.558 61.300 0.097 0.000 1.382 12 I CB -0.428 37.667 38.000 0.158 0.000 1.060 12 I HN 0.322 nan 8.210 nan 0.000 0.418 13 D N 0.700 121.163 120.400 0.105 0.000 2.117 13 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 13 D C 2.238 178.575 176.300 0.060 0.000 0.982 13 D CA 1.024 55.075 54.000 0.085 0.000 0.828 13 D CB -0.191 40.661 40.800 0.086 0.000 0.967 13 D HN 0.292 nan 8.370 nan 0.000 0.464 14 L N 0.583 121.838 121.223 0.053 0.000 2.056 14 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 14 L C 2.347 179.238 176.870 0.035 0.000 1.078 14 L CA 0.874 55.737 54.840 0.039 0.000 0.749 14 L CB -0.145 41.934 42.059 0.033 0.000 0.901 14 L HN -0.002 nan 8.230 nan 0.000 0.433 15 I N -0.052 120.540 120.570 0.037 0.000 2.163 15 I HA -0.376 3.794 4.170 -0.000 0.000 0.243 15 I C 2.631 178.767 176.117 0.033 0.000 1.085 15 I CA 1.475 62.794 61.300 0.031 0.000 1.347 15 I CB -0.346 37.674 38.000 0.033 0.000 1.044 15 I HN 0.290 nan 8.210 nan 0.000 0.408 16 K N 1.470 121.895 120.400 0.042 0.000 2.032 16 K HA -0.271 4.049 4.320 -0.000 0.000 0.209 16 K C 2.261 178.881 176.600 0.033 0.000 1.048 16 K CA 1.759 58.070 56.287 0.041 0.000 0.927 16 K CB -0.091 32.440 32.500 0.052 0.000 0.712 16 K HN 0.119 nan 8.250 nan 0.000 0.441 17 K N -0.117 120.303 120.400 0.034 0.000 2.032 17 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 17 K C 1.801 178.415 176.600 0.023 0.000 1.048 17 K CA 2.036 58.340 56.287 0.028 0.000 0.927 17 K CB -0.124 32.393 32.500 0.029 0.000 0.712 17 K HN 0.164 nan 8.250 nan 0.000 0.441 18 T N 1.629 116.196 114.554 0.022 0.000 2.788 18 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 18 T C 1.626 176.334 174.700 0.014 0.000 1.044 18 T CA 1.210 63.320 62.100 0.017 0.000 1.139 18 T CB -0.035 68.843 68.868 0.016 0.000 0.867 18 T HN 0.197 nan 8.240 nan 0.000 0.454 19 L N 0.446 121.678 121.223 0.015 0.000 2.558 19 L HA 0.172 4.512 4.340 -0.000 0.000 0.225 19 L C 0.590 177.468 176.870 0.013 0.000 1.128 19 L CA 0.278 55.125 54.840 0.012 0.000 0.868 19 L CB -0.455 41.611 42.059 0.012 0.000 1.006 19 L HN 0.299 nan 8.230 nan 0.000 0.454 20 E N -0.021 120.188 120.200 0.016 0.000 2.476 20 E HA -0.222 4.128 4.350 -0.000 0.000 0.251 20 E C 0.277 176.886 176.600 0.016 0.000 1.130 20 E CA 0.404 56.813 56.400 0.016 0.000 0.736 20 E CB -1.443 28.265 29.700 0.013 0.000 1.298 20 E HN 0.352 nan 8.360 nan 0.000 0.400 21 S N -0.387 115.323 115.700 0.018 0.000 2.537 21 S HA 0.317 4.787 4.470 -0.000 0.000 0.275 21 S C 0.835 175.448 174.600 0.021 0.000 1.272 21 S CA -0.417 57.793 58.200 0.017 0.000 1.050 21 S CB 1.111 64.322 63.200 0.018 0.000 0.961 21 S HN 0.193 nan 8.310 nan 0.000 0.496 22 K N 2.831 123.240 120.400 0.016 0.000 2.335 22 K HA 0.130 4.450 4.320 -0.000 0.000 0.195 22 K C 1.731 178.341 176.600 0.018 0.000 1.058 22 K CA 0.990 57.289 56.287 0.019 0.000 0.988 22 K CB -0.165 32.345 32.500 0.016 0.000 0.880 22 K HN 0.557 nan 8.250 nan 0.000 0.513 23 V N -0.954 118.961 119.914 0.002 0.000 2.488 23 V HA 0.131 4.251 4.120 -0.000 0.000 0.246 23 V C 1.076 177.177 176.094 0.011 0.000 1.046 23 V CA 0.325 62.614 62.300 -0.018 0.000 1.053 23 V CB -0.518 31.271 31.823 -0.056 0.000 0.679 23 V HN 0.060 nan 8.190 nan 0.000 0.458 24 I N 2.193 122.779 120.570 0.026 0.000 2.826 24 I HA 0.339 4.509 4.170 -0.000 0.000 0.295 24 I C 1.419 177.580 176.117 0.074 0.000 1.213 24 I CA 1.602 62.932 61.300 0.050 0.000 1.436 24 I CB 0.239 38.269 38.000 0.050 0.000 1.348 24 I HN 0.566 nan 8.210 nan 0.000 0.570 25 G N 4.566 113.422 108.800 0.094 0.000 3.110 25 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.205 25 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.205 25 G C -0.069 174.906 174.900 0.124 0.000 1.019 25 G CA -0.537 44.630 45.100 0.111 0.000 0.826 25 G HN 0.541 nan 8.290 nan 0.000 0.481 26 D N 0.566 121.055 120.400 0.149 0.000 2.437 26 D HA 0.407 5.047 4.640 -0.000 0.000 0.259 26 D C 0.580 176.968 176.300 0.147 0.000 1.118 26 D CA -0.270 53.837 54.000 0.178 0.000 1.017 26 D CB 1.080 42.086 40.800 0.343 0.000 1.120 26 D HN 0.018 nan 8.370 nan 0.000 0.541 27 D N -0.664 119.816 120.400 0.133 0.000 2.190 27 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 27 D C 0.771 177.141 176.300 0.118 0.000 0.992 27 D CA 1.333 55.396 54.000 0.104 0.000 0.854 27 D CB 0.196 41.046 40.800 0.083 0.000 0.936 27 D HN 0.094 nan 8.370 nan 0.000 0.462 28 T N -1.632 113.023 114.554 0.167 0.000 2.887 28 T HA 0.698 5.048 4.350 -0.000 0.000 0.292 28 T C -1.757 173.000 174.700 0.095 0.000 1.087 28 T CA -0.873 61.307 62.100 0.134 0.000 1.009 28 T CB 1.489 70.443 68.868 0.144 0.000 1.203 28 T HN -0.074 nan 8.240 nan 0.000 0.518 29 A N 3.817 126.649 122.820 0.019 0.000 2.273 29 A HA 0.733 5.053 4.320 -0.000 0.000 0.315 29 A C -2.744 174.739 177.584 -0.168 0.000 1.256 29 A CA -1.686 50.306 52.037 -0.075 0.000 0.851 29 A CB 0.784 19.776 19.000 -0.012 0.000 1.172 29 A HN 0.580 nan 8.150 nan 0.000 0.508 30 P HA 0.391 nan 4.420 nan 0.000 0.292 30 P C -0.495 176.674 177.300 -0.219 0.000 1.287 30 P CA -0.113 62.741 63.100 -0.410 0.000 0.800 30 P CB 1.479 32.601 31.700 -0.964 0.000 0.945 31 V N 0.196 120.053 119.914 -0.095 0.000 2.588 31 V HA 0.537 4.657 4.120 -0.000 0.000 0.304 31 V C -0.167 175.945 176.094 0.031 0.000 1.042 31 V CA -1.333 60.950 62.300 -0.029 0.000 0.877 31 V CB 1.735 33.557 31.823 -0.002 0.000 0.996 31 V HN 0.345 nan 8.190 nan 0.000 0.425 32 E N 3.551 123.779 120.200 0.046 0.000 2.324 32 E HA 0.451 4.801 4.350 -0.000 0.000 0.271 32 E C -1.411 175.304 176.600 0.192 0.000 1.028 32 E CA 0.308 56.757 56.400 0.082 0.000 0.890 32 E CB 0.572 30.301 29.700 0.048 0.000 1.004 32 E HN 0.839 nan 8.360 nan 0.000 0.431 33 Y N 3.579 123.884 120.300 0.010 0.000 2.424 33 Y HA 0.174 4.724 4.550 -0.000 0.000 0.323 33 Y C -0.613 175.301 175.900 0.022 0.000 1.174 33 Y CA -0.896 57.216 58.100 0.020 0.000 1.060 33 Y CB 1.131 39.613 38.460 0.035 0.000 1.314 33 Y HN 0.761 nan 8.280 nan 0.000 0.439 34 C N 4.629 123.624 119.300 -0.509 0.000 4.056 34 C HA -0.241 4.219 4.460 -0.000 0.000 0.302 34 C C 1.131 176.048 174.990 -0.122 0.000 1.356 34 C CA 1.678 60.490 59.018 -0.344 0.000 2.074 34 C CB -2.757 24.798 27.740 -0.308 0.000 1.328 34 C HN 1.375 nan 8.230 nan 0.000 0.684 35 S N -0.912 114.734 115.700 -0.089 0.000 3.257 35 S HA -0.231 4.239 4.470 -0.000 0.000 0.300 35 S C 0.155 174.748 174.600 -0.012 0.000 1.275 35 S CA 2.152 60.327 58.200 -0.041 0.000 1.023 35 S CB -0.721 62.452 63.200 -0.044 0.000 1.180 35 S HN 0.975 nan 8.310 nan 0.000 0.660 36 K N -0.027 120.379 120.400 0.010 0.000 2.197 36 K HA 0.620 4.940 4.320 -0.000 0.000 0.247 36 K C -0.732 175.905 176.600 0.061 0.000 1.077 36 K CA -1.030 55.277 56.287 0.034 0.000 0.882 36 K CB 1.224 33.749 32.500 0.041 0.000 1.396 36 K HN -0.088 nan 8.250 nan 0.000 0.482 37 K N 1.458 121.894 120.400 0.059 0.000 2.450 37 K HA 0.343 4.663 4.320 -0.000 0.000 0.257 37 K C -1.337 175.294 176.600 0.052 0.000 0.953 37 K CA -0.751 55.569 56.287 0.056 0.000 0.844 37 K CB 1.123 33.653 32.500 0.051 0.000 1.103 37 K HN 0.139 nan 8.250 nan 0.000 0.429 38 L N 3.969 125.228 121.223 0.060 0.000 2.350 38 L HA 0.402 4.742 4.340 -0.000 0.000 0.275 38 L C -0.602 176.270 176.870 0.004 0.000 1.099 38 L CA -0.187 54.677 54.840 0.041 0.000 0.808 38 L CB 0.863 42.962 42.059 0.066 0.000 1.149 38 L HN 0.471 nan 8.230 nan 0.000 0.442 39 L N 5.300 126.517 121.223 -0.009 0.000 2.305 39 L HA 0.492 4.832 4.340 -0.000 0.000 0.284 39 L C -0.697 176.165 176.870 -0.014 0.000 1.013 39 L CA -0.464 54.372 54.840 -0.007 0.000 0.819 39 L CB 1.169 43.242 42.059 0.023 0.000 1.227 39 L HN 0.350 nan 8.230 nan 0.000 0.417 40 L N 2.749 123.990 121.223 0.030 0.000 2.317 40 L HA 0.732 5.072 4.340 -0.000 0.000 0.281 40 L C -0.002 176.941 176.870 0.122 0.000 1.024 40 L CA -0.180 54.724 54.840 0.106 0.000 0.810 40 L CB 1.915 44.116 42.059 0.236 0.000 1.240 40 L HN 0.585 nan 8.230 nan 0.000 0.427 41 T N 0.638 115.276 114.554 0.141 0.000 2.840 41 T HA 0.487 4.837 4.350 -0.000 0.000 0.317 41 T C -1.331 173.486 174.700 0.196 0.000 1.401 41 T CA -0.278 61.902 62.100 0.134 0.000 1.028 41 T CB 2.234 71.136 68.868 0.056 0.000 1.317 41 T HN 0.713 nan 8.240 nan 0.000 0.495 42 T N 2.029 116.677 114.554 0.156 0.000 2.956 42 T HA 0.642 4.992 4.350 -0.000 0.000 0.312 42 T C -2.053 172.697 174.700 0.083 0.000 1.151 42 T CA -0.521 61.671 62.100 0.152 0.000 1.024 42 T CB 1.644 70.616 68.868 0.173 0.000 1.140 42 T HN 0.576 nan 8.240 nan 0.000 0.473 43 D N 1.197 121.630 120.400 0.054 0.000 2.531 43 D HA 0.773 5.413 4.640 -0.000 0.000 0.244 43 D C -1.041 175.256 176.300 -0.004 0.000 1.090 43 D CA -0.199 53.812 54.000 0.019 0.000 0.989 43 D CB 2.305 43.102 40.800 -0.005 0.000 1.433 43 D HN 0.433 nan 8.370 nan 0.000 0.492 44 V N 1.154 121.031 119.914 -0.061 0.000 2.760 44 V HA 0.469 4.589 4.120 -0.000 0.000 0.309 44 V C -0.812 175.120 176.094 -0.269 0.000 1.077 44 V CA -0.717 61.534 62.300 -0.081 0.000 0.910 44 V CB 2.044 33.856 31.823 -0.018 0.000 1.008 44 V HN 0.345 nan 8.190 nan 0.000 0.424 45 L N 4.227 125.388 121.223 -0.102 0.000 2.342 45 L HA 0.560 4.900 4.340 -0.000 0.000 0.276 45 L C -0.454 176.658 176.870 0.404 0.000 0.997 45 L CA -0.278 54.568 54.840 0.010 0.000 0.838 45 L CB 1.527 43.643 42.059 0.094 0.000 1.224 45 L HN 0.667 nan 8.230 nan 0.000 0.416 46 N N 2.250 121.302 118.700 0.585 0.000 2.372 46 N HA 0.188 4.928 4.740 -0.000 0.000 0.291 46 N C -0.631 174.838 175.510 -0.068 0.000 1.024 46 N CA -0.722 52.515 53.050 0.313 0.000 0.873 46 N CB 2.114 40.731 38.487 0.216 0.000 1.206 46 N HN 0.543 nan 8.380 nan 0.000 0.486 47 E N 1.247 121.203 120.200 -0.407 0.000 2.529 47 E HA -0.006 4.344 4.350 -0.000 0.000 0.259 47 E C 0.925 177.217 176.600 -0.514 0.000 0.966 47 E CA 0.845 56.694 56.400 -0.917 0.000 0.937 47 E CB 0.176 29.529 29.700 -0.578 0.000 0.923 47 E HN 0.834 nan 8.360 nan 0.000 0.468 48 G N 2.387 110.862 108.800 -0.543 0.000 2.225 48 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 48 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 48 G C 0.666 175.418 174.900 -0.246 0.000 0.988 48 G CA 0.322 45.235 45.100 -0.312 0.000 0.625 48 G HN 0.481 nan 8.290 nan 0.000 0.527 49 V N -0.932 118.818 119.914 -0.273 0.000 2.854 49 V HA 0.234 4.354 4.120 -0.000 0.000 0.236 49 V C 1.793 177.683 176.094 -0.341 0.000 1.157 49 V CA 2.085 64.199 62.300 -0.310 0.000 1.187 49 V CB -0.046 31.548 31.823 -0.382 0.000 0.949 49 V HN 0.413 nan 8.190 nan 0.000 0.488 50 H N -0.286 118.812 119.070 0.047 0.000 2.654 50 H HA 0.461 5.017 4.556 -0.000 0.000 0.264 50 H C -0.034 175.509 175.328 0.360 0.000 0.954 50 H CA 0.341 56.526 56.048 0.229 0.000 1.199 50 H CB 0.559 30.506 29.762 0.308 0.000 1.446 50 H HN 0.510 nan 8.280 nan 0.000 0.516 51 F N -1.857 118.140 119.950 0.079 0.000 2.817 51 F HA 0.522 5.049 4.527 -0.000 0.000 0.317 51 F C -2.310 173.229 175.800 -0.436 0.000 1.168 51 F CA -1.587 56.315 58.000 -0.163 0.000 0.911 51 F CB 1.272 40.279 39.000 0.012 0.000 1.337 51 F HN -0.321 nan 8.300 nan 0.000 0.464 52 L N 2.031 122.665 121.223 -0.982 0.000 2.333 52 L HA 0.565 4.904 4.340 -0.000 0.000 0.269 52 L C 1.288 178.014 176.870 -0.240 0.000 1.010 52 L CA -1.066 53.384 54.840 -0.651 0.000 0.818 52 L CB 2.006 43.748 42.059 -0.528 0.000 1.306 52 L HN 0.892 nan 8.230 nan 0.000 0.430 53 R N 0.426 120.856 120.500 -0.116 0.000 2.241 53 R HA -0.121 4.219 4.340 -0.000 0.000 0.224 53 R C 1.850 178.279 176.300 0.215 0.000 1.101 53 R CA 1.473 57.628 56.100 0.093 0.000 0.995 53 R CB 0.146 30.409 30.300 -0.063 0.000 0.870 53 R HN 0.837 nan 8.270 nan 0.000 0.463 54 S N -0.842 114.947 115.700 0.148 0.000 2.489 54 S HA -0.024 4.446 4.470 -0.000 0.000 0.228 54 S C 0.334 175.155 174.600 0.370 0.000 0.995 54 S CA -0.174 58.163 58.200 0.228 0.000 0.934 54 S CB -0.154 63.156 63.200 0.184 0.000 0.771 54 S HN 0.098 nan 8.310 nan 0.000 0.522 55 Y N 1.865 122.304 120.300 0.231 0.000 2.578 55 Y HA 0.300 4.850 4.550 -0.000 0.000 0.339 55 Y C 0.817 176.809 175.900 0.153 0.000 1.231 55 Y CA -2.384 55.831 58.100 0.191 0.000 1.461 55 Y CB -0.365 38.237 38.460 0.237 0.000 1.323 55 Y HN 0.067 nan 8.280 nan 0.000 0.590 56 I N 5.799 126.501 120.570 0.220 0.000 2.828 56 I HA -0.085 4.085 4.170 -0.000 0.000 0.292 56 I C -1.400 174.747 176.117 0.050 0.000 1.206 56 I CA -0.717 60.639 61.300 0.093 0.000 1.420 56 I CB -0.141 37.869 38.000 0.017 0.000 1.368 56 I HN 0.462 nan 8.210 nan 0.000 0.556 57 P HA -0.216 nan 4.420 nan 0.000 0.215 57 P C 1.255 178.466 177.300 -0.148 0.000 1.157 57 P CA 1.351 64.279 63.100 -0.287 0.000 0.874 57 P CB -0.021 31.319 31.700 -0.599 0.000 0.790 58 E N 0.054 120.185 120.200 -0.114 0.000 2.209 58 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 58 E C 1.900 178.460 176.600 -0.066 0.000 0.993 58 E CA 1.704 58.044 56.400 -0.100 0.000 0.819 58 E CB -1.314 28.342 29.700 -0.073 0.000 0.745 58 E HN 0.220 nan 8.360 nan 0.000 0.477 59 A N 1.598 124.390 122.820 -0.047 0.000 1.929 59 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 59 A C 2.593 180.193 177.584 0.027 0.000 1.176 59 A CA 1.138 53.161 52.037 -0.022 0.000 0.628 59 A CB -0.547 18.424 19.000 -0.049 0.000 0.816 59 A HN 0.145 nan 8.150 nan 0.000 0.444 60 V N -0.025 119.896 119.914 0.011 0.000 2.427 60 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 60 V C 2.769 178.829 176.094 -0.057 0.000 1.051 60 V CA 1.824 64.112 62.300 -0.020 0.000 1.048 60 V CB -1.325 30.438 31.823 -0.099 0.000 0.666 60 V HN 0.595 nan 8.190 nan 0.000 0.456 61 G N -0.874 107.794 108.800 -0.221 0.000 2.402 61 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 61 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 61 G C 1.481 176.147 174.900 -0.389 0.000 1.162 61 G CA 0.710 45.328 45.100 -0.803 0.000 0.777 61 G HN 0.597 nan 8.290 nan 0.000 0.539 62 W N 1.712 122.824 121.300 -0.312 0.000 2.355 62 W HA -0.057 4.603 4.660 -0.000 0.000 0.309 62 W C 2.312 178.744 176.519 -0.145 0.000 1.206 62 W CA 1.732 58.958 57.345 -0.198 0.000 1.284 62 W CB -0.293 29.065 29.460 -0.171 0.000 1.145 62 W HN 0.264 nan 8.180 nan 0.000 0.502 63 K N 0.673 121.141 120.400 0.114 0.000 2.057 63 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 63 K C 2.323 178.826 176.600 -0.161 0.000 1.049 63 K CA 1.932 58.213 56.287 -0.010 0.000 0.931 63 K CB -0.512 31.993 32.500 0.008 0.000 0.714 63 K HN 0.022 nan 8.250 nan 0.000 0.440 64 A N 1.403 124.138 122.820 -0.140 0.000 1.917 64 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 64 A C 2.042 179.520 177.584 -0.177 0.000 1.182 64 A CA 1.554 53.518 52.037 -0.122 0.000 0.633 64 A CB -0.503 18.478 19.000 -0.033 0.000 0.819 64 A HN 0.316 nan 8.150 nan 0.000 0.448 65 I N -0.304 120.118 120.570 -0.247 0.000 2.277 65 I HA -0.106 4.064 4.170 -0.000 0.000 0.243 65 I C 2.571 178.483 176.117 -0.340 0.000 1.094 65 I CA 1.506 62.650 61.300 -0.260 0.000 1.393 65 I CB -1.450 36.394 38.000 -0.261 0.000 1.078 65 I HN 0.235 nan 8.210 nan 0.000 0.417 66 S N 1.401 116.865 115.700 -0.393 0.000 2.370 66 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 66 S C 2.196 176.531 174.600 -0.440 0.000 1.033 66 S CA 1.749 59.685 58.200 -0.440 0.000 1.011 66 S CB -0.674 62.362 63.200 -0.273 0.000 0.852 66 S HN 0.480 nan 8.310 nan 0.000 0.457 67 V N 1.005 120.648 119.914 -0.451 0.000 2.490 67 V HA -0.114 4.006 4.120 -0.000 0.000 0.250 67 V C 1.953 177.905 176.094 -0.238 0.000 1.061 67 V CA 1.946 63.936 62.300 -0.516 0.000 1.064 67 V CB -0.757 30.786 31.823 -0.467 0.000 0.670 67 V HN 0.290 nan 8.190 nan 0.000 0.461 68 N N 0.560 119.133 118.700 -0.212 0.000 2.250 68 N HA -0.005 4.735 4.740 -0.000 0.000 0.181 68 N C 1.725 177.123 175.510 -0.188 0.000 1.017 68 N CA 1.465 54.428 53.050 -0.145 0.000 0.866 68 N CB -0.156 38.258 38.487 -0.123 0.000 0.985 68 N HN 0.435 nan 8.380 nan 0.000 0.429 69 V N 0.322 120.050 119.914 -0.311 0.000 2.490 69 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 69 V C 2.445 178.373 176.094 -0.275 0.000 1.061 69 V CA 1.660 63.730 62.300 -0.382 0.000 1.064 69 V CB -0.677 30.694 31.823 -0.754 0.000 0.670 69 V HN 0.322 nan 8.190 nan 0.000 0.461 70 S N -0.412 115.152 115.700 -0.226 0.000 2.370 70 S HA -0.244 4.226 4.470 -0.000 0.000 0.226 70 S C 1.791 176.384 174.600 -0.012 0.000 1.033 70 S CA 1.852 60.007 58.200 -0.074 0.000 1.011 70 S CB -0.405 62.820 63.200 0.042 0.000 0.852 70 S HN 0.659 nan 8.310 nan 0.000 0.457 71 D N 0.602 120.996 120.400 -0.009 0.000 2.097 71 D HA -0.069 4.571 4.640 -0.000 0.000 0.195 71 D C 2.151 178.455 176.300 0.007 0.000 0.989 71 D CA 1.231 55.245 54.000 0.023 0.000 0.827 71 D CB -0.589 40.230 40.800 0.031 0.000 0.966 71 D HN 0.296 nan 8.370 nan 0.000 0.456 72 V N 1.984 121.876 119.914 -0.037 0.000 2.287 72 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 72 V C 2.522 178.596 176.094 -0.034 0.000 1.053 72 V CA 1.078 63.354 62.300 -0.041 0.000 1.027 72 V CB -0.307 31.454 31.823 -0.105 0.000 0.646 72 V HN 0.171 nan 8.190 nan 0.000 0.447 73 I N 0.731 121.268 120.570 -0.055 0.000 2.208 73 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 73 I C 2.654 178.767 176.117 -0.006 0.000 1.097 73 I CA 2.007 63.288 61.300 -0.031 0.000 1.363 73 I CB -1.745 36.241 38.000 -0.023 0.000 1.051 73 I HN 0.329 nan 8.210 nan 0.000 0.413 74 A N 0.594 123.418 122.820 0.006 0.000 2.125 74 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 74 A C 1.618 179.193 177.584 -0.013 0.000 1.156 74 A CA 1.417 53.465 52.037 0.019 0.000 0.671 74 A CB -0.594 18.431 19.000 0.042 0.000 0.794 74 A HN 0.451 nan 8.150 nan 0.000 0.459 75 N N -1.219 117.470 118.700 -0.018 0.000 2.238 75 N HA 0.299 5.039 4.740 -0.000 0.000 0.222 75 N C 0.802 176.265 175.510 -0.079 0.000 1.133 75 N CA 0.827 53.831 53.050 -0.076 0.000 0.854 75 N CB 0.742 39.276 38.487 0.077 0.000 1.041 75 N HN 0.520 nan 8.380 nan 0.000 0.510 76 G N -0.912 107.853 108.800 -0.058 0.000 2.132 76 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.234 76 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.234 76 G C 0.317 175.198 174.900 -0.032 0.000 0.989 76 G CA -0.046 45.017 45.100 -0.060 0.000 0.676 76 G HN 0.620 nan 8.290 nan 0.000 0.522 77 G N -1.149 107.639 108.800 -0.021 0.000 2.714 77 G HA2 0.770 4.730 3.960 -0.000 0.000 0.292 77 G HA3 0.770 4.730 3.960 -0.000 0.000 0.292 77 G C -0.553 174.305 174.900 -0.071 0.000 1.308 77 G CA -1.136 43.941 45.100 -0.038 0.000 0.964 77 G HN 0.596 nan 8.290 nan 0.000 0.484 78 L N 1.511 122.673 121.223 -0.101 0.000 2.334 78 L HA 0.458 4.798 4.340 -0.000 0.000 0.276 78 L C -1.997 174.761 176.870 -0.187 0.000 1.014 78 L CA -2.011 52.751 54.840 -0.130 0.000 0.815 78 L CB 2.680 44.663 42.059 -0.128 0.000 1.268 78 L HN 0.324 nan 8.230 nan 0.000 0.428 79 P HA 0.193 nan 4.420 nan 0.000 0.275 79 P C -0.919 176.170 177.300 -0.352 0.000 1.227 79 P CA -0.365 62.578 63.100 -0.263 0.000 0.781 79 P CB 2.025 33.580 31.700 -0.243 0.000 0.906 80 K N 1.509 121.600 120.400 -0.515 0.000 2.448 80 K HA 0.222 4.542 4.320 -0.000 0.000 0.220 80 K C 0.313 176.396 176.600 -0.861 0.000 1.259 80 K CA 0.978 56.715 56.287 -0.916 0.000 0.810 80 K CB 0.268 31.777 32.500 -1.653 0.000 1.540 80 K HN 0.572 nan 8.250 nan 0.000 0.434 81 W N 0.628 121.855 121.300 -0.122 0.000 2.844 81 W HA 0.695 5.355 4.660 0.000 0.000 0.340 81 W C -0.666 175.742 176.519 -0.185 0.000 1.093 81 W CA -1.183 56.092 57.345 -0.117 0.000 1.212 81 W CB 1.353 30.758 29.460 -0.091 0.000 1.422 81 W HN 0.042 nan 8.180 nan 0.000 0.515 82 A N 2.581 125.456 122.820 0.093 0.000 2.498 82 A HA 0.940 5.260 4.320 -0.000 0.000 0.298 82 A C -1.733 175.915 177.584 0.108 0.000 1.075 82 A CA -0.759 51.279 52.037 0.002 0.000 0.714 82 A CB 1.782 20.765 19.000 -0.028 0.000 1.299 82 A HN 0.613 nan 8.150 nan 0.000 0.407 83 L N 1.193 122.514 121.223 0.164 0.000 2.381 83 L HA 0.634 4.974 4.340 -0.000 0.000 0.268 83 L C -1.111 175.889 176.870 0.216 0.000 0.997 83 L CA -0.448 54.526 54.840 0.225 0.000 0.818 83 L CB 2.147 44.396 42.059 0.316 0.000 1.310 83 L HN 0.611 nan 8.230 nan 0.000 0.416 84 I N 1.477 122.175 120.570 0.214 0.000 2.439 84 I HA 0.227 4.397 4.170 -0.000 0.000 0.285 84 I C -0.250 175.980 176.117 0.187 0.000 1.021 84 I CA -0.261 61.166 61.300 0.211 0.000 1.091 84 I CB 2.077 40.242 38.000 0.274 0.000 1.242 84 I HN 0.475 nan 8.210 nan 0.000 0.439 85 S N 7.763 123.544 115.700 0.135 0.000 2.438 85 S HA 0.642 5.112 4.470 -0.000 0.000 0.293 85 S C -0.674 173.969 174.600 0.073 0.000 1.141 85 S CA -0.471 57.786 58.200 0.095 0.000 1.080 85 S CB 0.282 63.520 63.200 0.064 0.000 0.978 85 S HN 0.451 nan 8.310 nan 0.000 0.479 86 L N 5.310 126.572 121.223 0.065 0.000 2.322 86 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 86 L C 0.007 176.885 176.870 0.013 0.000 1.014 86 L CA -0.594 54.257 54.840 0.020 0.000 0.815 86 L CB 1.641 43.703 42.059 0.005 0.000 1.247 86 L HN 0.655 nan 8.230 nan 0.000 0.421 87 N N 4.707 123.407 118.700 0.000 0.000 2.457 87 N HA 0.590 5.330 4.740 -0.000 0.000 0.250 87 N C -1.295 174.204 175.510 -0.019 0.000 0.982 87 N CA -0.485 52.564 53.050 -0.002 0.000 0.941 87 N CB 1.264 39.752 38.487 0.002 0.000 1.120 87 N HN 0.336 nan 8.380 nan 0.000 0.505 88 L N 3.217 124.428 121.223 -0.019 0.000 2.386 88 L HA 0.573 4.913 4.340 -0.000 0.000 0.271 88 L C -2.503 174.347 176.870 -0.034 0.000 0.993 88 L CA -2.231 52.588 54.840 -0.034 0.000 0.819 88 L CB 2.184 44.231 42.059 -0.020 0.000 1.294 88 L HN 0.239 nan 8.230 nan 0.000 0.414 89 P HA 0.062 nan 4.420 nan 0.000 0.276 89 P C 0.170 177.451 177.300 -0.031 0.000 1.235 89 P CA -0.407 62.665 63.100 -0.046 0.000 0.772 89 P CB 0.602 32.262 31.700 -0.066 0.000 0.871 90 E N 2.436 122.624 120.200 -0.020 0.000 2.265 90 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 90 E C 0.452 177.048 176.600 -0.007 0.000 0.996 90 E CA 1.098 57.493 56.400 -0.009 0.000 0.832 90 E CB -0.454 29.242 29.700 -0.006 0.000 0.756 90 E HN 0.421 nan 8.360 nan 0.000 0.491 91 D N 0.962 121.353 120.400 -0.015 0.000 2.342 91 D HA 0.016 4.656 4.640 -0.000 0.000 0.221 91 D C 0.409 176.700 176.300 -0.016 0.000 1.101 91 D CA -0.437 53.556 54.000 -0.011 0.000 0.837 91 D CB -0.129 40.662 40.800 -0.014 0.000 0.938 91 D HN 0.174 nan 8.370 nan 0.000 0.508 92 L N 1.286 122.494 121.223 -0.025 0.000 2.417 92 L HA 0.257 4.597 4.340 -0.000 0.000 0.268 92 L C -0.120 176.761 176.870 0.018 0.000 1.158 92 L CA -0.346 54.471 54.840 -0.038 0.000 0.819 92 L CB 0.690 42.697 42.059 -0.088 0.000 1.112 92 L HN -0.232 nan 8.230 nan 0.000 0.458 93 E N 2.088 122.317 120.200 0.049 0.000 2.414 93 E HA 0.039 4.389 4.350 -0.000 0.000 0.263 93 E C 1.100 177.780 176.600 0.134 0.000 1.000 93 E CA 0.672 57.129 56.400 0.093 0.000 0.914 93 E CB 0.840 30.612 29.700 0.121 0.000 0.948 93 E HN 0.536 nan 8.360 nan 0.000 0.444 94 V N 1.024 121.003 119.914 0.109 0.000 2.515 94 V HA -0.251 3.869 4.120 -0.000 0.000 0.250 94 V C 1.768 177.951 176.094 0.147 0.000 1.058 94 V CA 1.901 64.273 62.300 0.120 0.000 1.064 94 V CB -0.678 31.196 31.823 0.085 0.000 0.675 94 V HN 0.685 nan 8.190 nan 0.000 0.461 95 S N -0.348 115.432 115.700 0.134 0.000 2.400 95 S HA -0.302 4.168 4.470 -0.000 0.000 0.232 95 S C 1.966 176.654 174.600 0.147 0.000 1.025 95 S CA 1.708 59.981 58.200 0.122 0.000 0.993 95 S CB -1.203 62.057 63.200 0.100 0.000 0.808 95 S HN 0.796 nan 8.310 nan 0.000 0.478 96 Y N 2.438 122.791 120.300 0.088 0.000 2.145 96 Y HA -0.137 4.413 4.550 -0.000 0.000 0.286 96 Y C 2.400 178.383 175.900 0.139 0.000 1.145 96 Y CA 1.843 60.004 58.100 0.101 0.000 1.148 96 Y CB -0.514 37.991 38.460 0.074 0.000 0.981 96 Y HN 0.147 nan 8.280 nan 0.000 0.507 97 V N 0.703 120.827 119.914 0.350 0.000 2.295 97 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 97 V C 2.320 178.627 176.094 0.354 0.000 1.049 97 V CA 2.301 64.806 62.300 0.343 0.000 1.024 97 V CB -0.833 31.168 31.823 0.298 0.000 0.648 97 V HN 0.519 nan 8.190 nan 0.000 0.447 98 E N 0.397 120.741 120.200 0.241 0.000 2.077 98 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 98 E C 2.409 179.106 176.600 0.161 0.000 0.989 98 E CA 1.469 57.992 56.400 0.205 0.000 0.800 98 E CB -0.086 29.689 29.700 0.125 0.000 0.746 98 E HN 0.544 nan 8.360 nan 0.000 0.452 99 R N -0.535 120.013 120.500 0.079 0.000 2.115 99 R HA -0.096 4.244 4.340 -0.000 0.000 0.230 99 R C 2.315 178.598 176.300 -0.029 0.000 1.111 99 R CA 1.181 57.283 56.100 0.004 0.000 0.976 99 R CB -0.428 29.841 30.300 -0.053 0.000 0.870 99 R HN 0.261 nan 8.270 nan 0.000 0.445 100 F N 0.465 120.292 119.950 -0.205 0.000 2.102 100 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 100 F C 1.589 177.250 175.800 -0.232 0.000 1.105 100 F CA 1.425 59.254 58.000 -0.285 0.000 1.239 100 F CB -0.318 38.489 39.000 -0.321 0.000 0.991 100 F HN -0.092 nan 8.300 nan 0.000 0.474 101 Y N 0.314 120.615 120.300 0.001 0.000 2.497 101 Y HA -0.077 4.473 4.550 -0.000 0.000 0.292 101 Y C 2.240 178.081 175.900 -0.099 0.000 1.137 101 Y CA 1.147 59.196 58.100 -0.086 0.000 1.285 101 Y CB -0.493 38.010 38.460 0.072 0.000 0.991 101 Y HN 0.133 nan 8.280 nan 0.000 0.556 102 I N -1.319 119.276 120.570 0.042 0.000 2.353 102 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 102 I C 2.562 178.665 176.117 -0.022 0.000 1.119 102 I CA 1.236 62.550 61.300 0.023 0.000 1.417 102 I CB -0.649 37.361 38.000 0.018 0.000 1.078 102 I HN 0.221 nan 8.210 nan 0.000 0.421 103 G N 0.448 109.188 108.800 -0.100 0.000 2.402 103 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 103 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 103 G C 1.713 176.546 174.900 -0.111 0.000 1.162 103 G CA 0.565 45.623 45.100 -0.071 0.000 0.777 103 G HN 0.196 nan 8.290 nan 0.000 0.539 104 V N 0.908 120.629 119.914 -0.322 0.000 2.261 104 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 104 V C 2.692 178.722 176.094 -0.107 0.000 1.047 104 V CA 2.383 64.493 62.300 -0.317 0.000 1.015 104 V CB -0.443 31.124 31.823 -0.428 0.000 0.642 104 V HN 0.447 nan 8.190 nan 0.000 0.446 105 K N -0.255 120.134 120.400 -0.019 0.000 2.032 105 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 105 K C 2.491 179.108 176.600 0.028 0.000 1.048 105 K CA 1.565 57.868 56.287 0.028 0.000 0.927 105 K CB -0.196 32.335 32.500 0.052 0.000 0.712 105 K HN 0.169 nan 8.250 nan 0.000 0.441 106 R N 0.173 120.708 120.500 0.059 0.000 2.081 106 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 106 R C 2.180 178.558 176.300 0.129 0.000 1.131 106 R CA 1.444 57.627 56.100 0.139 0.000 0.960 106 R CB -0.444 29.979 30.300 0.205 0.000 0.856 106 R HN 0.349 nan 8.270 nan 0.000 0.436 107 A N 0.040 122.818 122.820 -0.070 0.000 1.898 107 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 107 A C 2.619 180.036 177.584 -0.278 0.000 1.181 107 A CA 1.541 53.184 52.037 -0.657 0.000 0.620 107 A CB -0.892 17.620 19.000 -0.813 0.000 0.819 107 A HN 0.479 nan 8.150 nan 0.000 0.442 108 C N -0.481 118.759 119.300 -0.100 0.000 2.429 108 C HA -0.094 4.366 4.460 -0.000 0.000 0.277 108 C C 2.663 177.645 174.990 -0.013 0.000 1.262 108 C CA 1.210 60.215 59.018 -0.020 0.000 1.733 108 C CB -1.292 26.444 27.740 -0.007 0.000 2.010 108 C HN 0.684 nan 8.230 nan 0.000 0.483 109 E N -0.281 119.920 120.200 0.002 0.000 2.072 109 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 109 E C 1.845 178.450 176.600 0.008 0.000 0.985 109 E CA 1.223 57.633 56.400 0.017 0.000 0.801 109 E CB -0.305 29.424 29.700 0.048 0.000 0.750 109 E HN 0.729 nan 8.360 nan 0.000 0.452 110 F N 0.300 120.149 119.950 -0.168 0.000 2.146 110 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 110 F C 1.487 177.122 175.800 -0.276 0.000 1.096 110 F CA 1.271 59.127 58.000 -0.240 0.000 1.275 110 F CB -0.027 38.777 39.000 -0.326 0.000 1.008 110 F HN -0.032 nan 8.300 nan 0.000 0.480 111 Y N 0.047 120.263 120.300 -0.139 0.000 2.511 111 Y HA 0.183 4.733 4.550 -0.000 0.000 0.279 111 Y C 1.012 176.784 175.900 -0.213 0.000 1.157 111 Y CA -0.067 57.893 58.100 -0.234 0.000 1.300 111 Y CB -0.474 37.884 38.460 -0.169 0.000 1.052 111 Y HN -0.069 nan 8.280 nan 0.000 0.529 112 K N -0.751 119.615 120.400 -0.056 0.000 3.167 112 K HA -0.181 4.139 4.320 -0.000 0.000 0.272 112 K C -0.413 176.138 176.600 -0.082 0.000 1.137 112 K CA 0.723 56.966 56.287 -0.073 0.000 0.800 112 K CB -1.956 30.484 32.500 -0.100 0.000 1.253 112 K HN 0.525 nan 8.250 nan 0.000 0.497 113 C N -2.607 116.656 119.300 -0.061 0.000 2.967 113 C HA 0.865 5.325 4.460 -0.000 0.000 0.372 113 C C -0.269 174.700 174.990 -0.036 0.000 1.455 113 C CA -0.864 58.089 59.018 -0.108 0.000 1.638 113 C CB 2.082 29.740 27.740 -0.137 0.000 2.096 113 C HN 0.506 nan 8.230 nan 0.000 0.466 114 E N -0.274 119.926 120.200 -0.001 0.000 2.321 114 E HA 0.539 4.889 4.350 -0.000 0.000 0.278 114 E C -1.872 174.796 176.600 0.112 0.000 0.902 114 E CA -0.484 55.962 56.400 0.077 0.000 0.758 114 E CB 2.405 32.189 29.700 0.140 0.000 1.213 114 E HN 0.631 nan 8.360 nan 0.000 0.426 115 V N 4.943 124.916 119.914 0.098 0.000 2.389 115 V HA 0.074 4.194 4.120 -0.000 0.000 0.264 115 V C 1.058 177.221 176.094 0.115 0.000 1.049 115 V CA 0.015 62.386 62.300 0.118 0.000 0.932 115 V CB 0.949 32.862 31.823 0.149 0.000 1.011 115 V HN 0.636 nan 8.190 nan 0.000 0.475 116 V N 2.390 122.376 119.914 0.119 0.000 3.621 116 V HA 0.770 4.890 4.120 -0.000 0.000 0.285 116 V C 0.714 176.841 176.094 0.055 0.000 1.346 116 V CA 0.823 63.169 62.300 0.075 0.000 1.104 116 V CB -0.173 31.677 31.823 0.044 0.000 0.913 116 V HN 0.915 nan 8.190 nan 0.000 0.432 117 G N -1.745 107.107 108.800 0.085 0.000 2.340 117 G HA2 0.671 4.631 3.960 -0.000 0.000 0.299 117 G HA3 0.671 4.631 3.960 -0.000 0.000 0.299 117 G C -0.479 174.492 174.900 0.117 0.000 1.291 117 G CA 0.274 45.419 45.100 0.075 0.000 0.841 117 G HN 1.208 nan 8.290 nan 0.000 0.500 118 G N -0.937 107.924 108.800 0.102 0.000 2.356 118 G HA2 0.543 4.503 3.960 -0.000 0.000 0.281 118 G HA3 0.543 4.503 3.960 -0.000 0.000 0.281 118 G C -1.883 173.069 174.900 0.087 0.000 1.246 118 G CA 0.237 45.412 45.100 0.125 0.000 0.889 118 G HN 1.103 nan 8.290 nan 0.000 0.486 119 N N -0.720 118.035 118.700 0.092 0.000 2.591 119 N HA 0.570 5.310 4.740 -0.000 0.000 0.263 119 N C -1.780 173.771 175.510 0.067 0.000 1.308 119 N CA -0.551 52.536 53.050 0.062 0.000 0.837 119 N CB 2.179 40.691 38.487 0.042 0.000 1.548 119 N HN 0.376 nan 8.380 nan 0.000 0.493 120 I N 1.624 122.223 120.570 0.047 0.000 2.498 120 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 120 I C -0.470 175.662 176.117 0.025 0.000 1.032 120 I CA -0.408 60.917 61.300 0.043 0.000 1.073 120 I CB 1.427 39.453 38.000 0.043 0.000 1.251 120 I HN 0.371 nan 8.210 nan 0.000 0.426 121 S N 4.737 120.449 115.700 0.019 0.000 2.546 121 S HA 0.422 4.892 4.470 -0.000 0.000 0.274 121 S C -0.477 174.125 174.600 0.003 0.000 1.121 121 S CA -0.840 57.366 58.200 0.009 0.000 0.887 121 S CB 2.895 66.099 63.200 0.007 0.000 1.094 121 S HN 0.515 nan 8.310 nan 0.000 0.474 122 K N 1.731 122.131 120.400 -0.000 0.000 2.298 122 K HA 0.527 4.847 4.320 -0.000 0.000 0.280 122 K C -0.176 176.417 176.600 -0.011 0.000 1.032 122 K CA -0.002 56.282 56.287 -0.006 0.000 0.958 122 K CB 0.374 32.871 32.500 -0.005 0.000 0.978 122 K HN 0.792 nan 8.250 nan 0.000 0.472 123 S N 2.052 117.742 115.700 -0.017 0.000 2.752 123 S HA 0.293 4.763 4.470 -0.000 0.000 0.284 123 S C 0.079 174.660 174.600 -0.030 0.000 1.189 123 S CA -0.893 57.294 58.200 -0.022 0.000 0.835 123 S CB 1.251 64.439 63.200 -0.020 0.000 1.192 123 S HN 0.590 nan 8.310 nan 0.000 0.506 124 E N 0.703 120.883 120.200 -0.034 0.000 2.140 124 E HA 0.281 4.631 4.350 -0.000 0.000 0.191 124 E C 0.002 176.567 176.600 -0.058 0.000 0.973 124 E CA 0.949 57.323 56.400 -0.042 0.000 0.829 124 E CB -0.023 29.653 29.700 -0.040 0.000 0.781 124 E HN 0.528 nan 8.360 nan 0.000 0.466 125 K N 0.238 120.601 120.400 -0.061 0.000 2.352 125 K HA 0.493 4.812 4.320 -0.000 0.000 0.240 125 K C -0.090 176.469 176.600 -0.069 0.000 1.017 125 K CA -0.820 55.416 56.287 -0.085 0.000 0.851 125 K CB 2.064 34.505 32.500 -0.099 0.000 1.261 125 K HN -0.151 nan 8.250 nan 0.000 0.451 126 I N 1.378 121.900 120.570 -0.080 0.000 2.496 126 I HA 0.156 4.326 4.170 -0.000 0.000 0.285 126 I C 0.547 176.700 176.117 0.059 0.000 1.080 126 I CA 0.170 61.461 61.300 -0.015 0.000 1.404 126 I CB 0.791 38.816 38.000 0.042 0.000 1.403 126 I HN 0.597 nan 8.210 nan 0.000 0.539 127 G N 7.231 116.062 108.800 0.050 0.000 2.609 127 G HA2 0.728 4.688 3.960 -0.000 0.000 0.308 127 G HA3 0.728 4.688 3.960 -0.000 0.000 0.308 127 G C -0.912 174.022 174.900 0.058 0.000 1.369 127 G CA -0.412 44.734 45.100 0.076 0.000 0.958 127 G HN 0.499 nan 8.290 nan 0.000 0.499 128 I N 1.691 122.315 120.570 0.090 0.000 2.411 128 I HA 0.298 4.468 4.170 -0.000 0.000 0.284 128 I C -0.154 175.996 176.117 0.054 0.000 1.012 128 I CA -0.477 60.847 61.300 0.041 0.000 1.119 128 I CB 2.117 40.125 38.000 0.014 0.000 1.261 128 I HN 0.258 nan 8.210 nan 0.000 0.448 129 S N 5.421 121.156 115.700 0.059 0.000 2.566 129 S HA 0.420 4.890 4.470 -0.000 0.000 0.324 129 S C -0.485 174.172 174.600 0.094 0.000 1.081 129 S CA -0.523 57.715 58.200 0.063 0.000 1.105 129 S CB 1.823 65.056 63.200 0.054 0.000 0.981 129 S HN 0.409 nan 8.310 nan 0.000 0.464 130 V N 5.470 125.438 119.914 0.090 0.000 2.483 130 V HA 0.756 4.876 4.120 -0.000 0.000 0.295 130 V C -1.276 174.925 176.094 0.178 0.000 1.035 130 V CA -0.772 61.596 62.300 0.113 0.000 0.896 130 V CB 1.239 33.089 31.823 0.046 0.000 0.986 130 V HN 0.718 nan 8.190 nan 0.000 0.447 131 F N 7.669 127.633 119.950 0.024 0.000 2.467 131 F HA 0.795 5.322 4.527 0.000 0.000 0.336 131 F C -1.235 174.581 175.800 0.026 0.000 1.123 131 F CA -1.212 56.802 58.000 0.023 0.000 0.964 131 F CB 1.720 40.739 39.000 0.033 0.000 1.136 131 F HN 0.560 nan 8.300 nan 0.000 0.447 132 L N 6.520 127.445 121.223 -0.497 0.000 2.381 132 L HA 0.796 5.136 4.340 -0.000 0.000 0.268 132 L C -1.658 174.822 176.870 -0.650 0.000 0.997 132 L CA -0.769 53.756 54.840 -0.524 0.000 0.818 132 L CB 2.206 44.110 42.059 -0.258 0.000 1.310 132 L HN 0.430 nan 8.230 nan 0.000 0.416 133 V N 4.213 123.838 119.914 -0.482 0.000 2.444 133 V HA 0.871 4.991 4.120 -0.000 0.000 0.294 133 V C 0.404 176.334 176.094 -0.275 0.000 1.022 133 V CA -0.115 62.010 62.300 -0.293 0.000 0.850 133 V CB 1.041 32.835 31.823 -0.047 0.000 0.992 133 V HN 0.937 nan 8.190 nan 0.000 0.426 134 G N 3.554 112.229 108.800 -0.208 0.000 2.788 134 G HA2 0.829 4.789 3.960 -0.000 0.000 0.293 134 G HA3 0.829 4.789 3.960 -0.000 0.000 0.293 134 G C -1.106 173.698 174.900 -0.160 0.000 1.305 134 G CA -0.540 44.428 45.100 -0.220 0.000 1.005 134 G HN 0.777 nan 8.290 nan 0.000 0.496 135 E N -1.566 118.545 120.200 -0.148 0.000 2.356 135 E HA 0.648 4.998 4.350 -0.000 0.000 0.275 135 E C -1.531 175.039 176.600 -0.051 0.000 0.904 135 E CA -0.779 55.572 56.400 -0.080 0.000 0.757 135 E CB 2.530 32.172 29.700 -0.096 0.000 1.232 135 E HN 0.516 nan 8.360 nan 0.000 0.442 136 T N 0.997 115.546 114.554 -0.008 0.000 2.821 136 T HA 0.229 4.579 4.350 -0.000 0.000 0.306 136 T C -0.361 174.345 174.700 0.009 0.000 1.313 136 T CA -0.375 61.724 62.100 -0.002 0.000 1.012 136 T CB 1.933 70.818 68.868 0.029 0.000 1.298 136 T HN 0.611 nan 8.240 nan 0.000 0.502 137 E N 0.926 121.120 120.200 -0.009 0.000 2.276 137 E HA 0.270 4.620 4.350 -0.000 0.000 0.193 137 E C 0.592 177.193 176.600 0.001 0.000 0.983 137 E CA 0.349 56.743 56.400 -0.011 0.000 0.861 137 E CB 0.385 30.063 29.700 -0.037 0.000 0.817 137 E HN 0.435 nan 8.360 nan 0.000 0.485 138 R N 0.247 120.748 120.500 0.001 0.000 2.539 138 R HA 0.169 4.509 4.340 -0.000 0.000 0.295 138 R C -1.470 174.858 176.300 0.046 0.000 1.138 138 R CA -0.609 55.499 56.100 0.014 0.000 0.936 138 R CB 0.064 30.332 30.300 -0.053 0.000 1.182 138 R HN -0.015 nan 8.270 nan 0.000 0.459 139 F N 5.258 125.192 119.950 -0.027 0.000 2.495 139 F HA 0.339 4.866 4.527 0.000 0.000 0.365 139 F C -0.931 174.863 175.800 -0.010 0.000 1.090 139 F CA 0.098 58.088 58.000 -0.016 0.000 1.235 139 F CB 0.938 39.938 39.000 -0.001 0.000 1.119 139 F HN 0.134 nan 8.300 nan 0.000 0.562 140 V N 7.376 126.752 119.914 -0.896 0.000 2.376 140 V HA 0.581 4.701 4.120 -0.000 0.000 0.287 140 V C 0.521 176.022 176.094 -0.988 0.000 1.015 140 V CA -0.283 61.579 62.300 -0.731 0.000 0.834 140 V CB 0.593 32.221 31.823 -0.325 0.000 1.001 140 V HN 1.060 nan 8.190 nan 0.000 0.428 141 G N 3.731 112.031 108.800 -0.834 0.000 2.641 141 G HA2 0.431 4.391 3.960 -0.000 0.000 0.239 141 G HA3 0.431 4.391 3.960 -0.000 0.000 0.239 141 G C 0.405 175.231 174.900 -0.123 0.000 1.402 141 G CA -0.630 44.228 45.100 -0.403 0.000 1.046 141 G HN 0.617 nan 8.290 nan 0.000 0.565 142 R N -0.331 120.167 120.500 -0.003 0.000 2.334 142 R HA 0.129 4.469 4.340 -0.000 0.000 0.216 142 R C 0.502 176.825 176.300 0.038 0.000 0.905 142 R CA 0.564 56.680 56.100 0.027 0.000 1.064 142 R CB 0.429 30.761 30.300 0.053 0.000 1.046 142 R HN 0.566 nan 8.270 nan 0.000 0.508 143 D N -0.860 119.564 120.400 0.040 0.000 2.363 143 D HA 0.020 4.660 4.640 -0.000 0.000 0.214 143 D C 1.143 177.467 176.300 0.040 0.000 1.093 143 D CA 0.028 54.055 54.000 0.046 0.000 0.837 143 D CB 0.276 41.112 40.800 0.060 0.000 0.948 143 D HN 0.127 nan 8.370 nan 0.000 0.507 144 G N -0.068 108.750 108.800 0.030 0.000 3.088 144 G HA2 0.331 4.291 3.960 -0.000 0.000 0.217 144 G HA3 0.331 4.291 3.960 -0.000 0.000 0.217 144 G C 0.696 175.625 174.900 0.049 0.000 1.159 144 G CA 0.044 45.165 45.100 0.034 0.000 0.760 144 G HN 0.446 nan 8.290 nan 0.000 0.550 145 A N 0.964 123.815 122.820 0.052 0.000 2.561 145 A HA 0.432 4.752 4.320 -0.000 0.000 0.251 145 A C 0.541 178.158 177.584 0.055 0.000 1.062 145 A CA 0.144 52.218 52.037 0.061 0.000 0.761 145 A CB 0.035 19.065 19.000 0.051 0.000 0.986 145 A HN 0.431 nan 8.150 nan 0.000 0.510 146 R N 1.817 122.358 120.500 0.067 0.000 2.474 146 R HA 0.458 4.798 4.340 -0.000 0.000 0.295 146 R C -0.812 175.519 176.300 0.051 0.000 0.980 146 R CA -0.877 55.258 56.100 0.058 0.000 0.934 146 R CB 0.982 31.323 30.300 0.067 0.000 1.101 146 R HN 0.628 nan 8.270 nan 0.000 0.469 147 L N 1.593 122.838 121.223 0.036 0.000 2.514 147 L HA 0.053 4.393 4.340 -0.000 0.000 0.280 147 L C 1.628 178.516 176.870 0.030 0.000 1.223 147 L CA 1.648 56.502 54.840 0.024 0.000 0.864 147 L CB 0.320 42.388 42.059 0.015 0.000 1.118 147 L HN 1.012 nan 8.230 nan 0.000 0.494 148 G N 0.727 109.539 108.800 0.019 0.000 2.241 148 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 148 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 148 G C 0.240 175.165 174.900 0.043 0.000 0.998 148 G CA 0.033 45.148 45.100 0.024 0.000 0.621 148 G HN 0.605 nan 8.290 nan 0.000 0.519 149 D N 1.222 121.658 120.400 0.060 0.000 2.423 149 D HA 0.524 5.164 4.640 -0.000 0.000 0.238 149 D C 0.673 176.997 176.300 0.040 0.000 1.142 149 D CA 0.575 54.635 54.000 0.099 0.000 0.884 149 D CB 1.026 41.897 40.800 0.118 0.000 1.199 149 D HN 0.188 nan 8.370 nan 0.000 0.438 150 S N 0.063 115.801 115.700 0.064 0.000 2.585 150 S HA 0.430 4.900 4.470 -0.000 0.000 0.277 150 S C -0.355 174.100 174.600 -0.240 0.000 1.241 150 S CA -0.839 57.262 58.200 -0.165 0.000 1.041 150 S CB 1.286 64.309 63.200 -0.295 0.000 0.987 150 S HN 0.146 nan 8.310 nan 0.000 0.512 151 V N 4.047 123.710 119.914 -0.418 0.000 2.370 151 V HA 0.494 4.614 4.120 -0.000 0.000 0.279 151 V C -0.906 174.841 176.094 -0.578 0.000 1.029 151 V CA -0.332 61.768 62.300 -0.333 0.000 0.870 151 V CB 0.061 31.751 31.823 -0.222 0.000 0.984 151 V HN 0.674 nan 8.190 nan 0.000 0.451 152 F N 3.824 123.436 119.950 -0.563 0.000 2.575 152 F HA 0.867 5.394 4.527 -0.000 0.000 0.330 152 F C 0.169 175.519 175.800 -0.751 0.000 1.056 152 F CA -0.915 56.669 58.000 -0.692 0.000 0.964 152 F CB 2.088 40.516 39.000 -0.953 0.000 1.258 152 F HN 0.398 nan 8.300 nan 0.000 0.484 153 V N -1.678 118.100 119.914 -0.226 0.000 3.159 153 V HA 0.879 4.999 4.120 -0.000 0.000 0.308 153 V C -0.642 175.482 176.094 0.050 0.000 1.190 153 V CA -1.025 61.206 62.300 -0.116 0.000 1.037 153 V CB 1.283 33.062 31.823 -0.073 0.000 1.060 153 V HN 0.873 nan 8.190 nan 0.000 0.437 154 S N 0.823 116.548 115.700 0.042 0.000 2.718 154 S HA 0.927 5.397 4.470 -0.000 0.000 0.300 154 S C 0.837 175.470 174.600 0.054 0.000 1.117 154 S CA 0.165 58.383 58.200 0.031 0.000 1.002 154 S CB 0.966 63.940 63.200 -0.376 0.000 1.092 154 S HN 2.822 nan 8.310 nan 0.000 0.542 155 G N 1.237 110.102 108.800 0.108 0.000 2.627 155 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.312 155 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.312 155 G C 0.193 175.140 174.900 0.077 0.000 1.299 155 G CA 0.883 46.044 45.100 0.101 0.000 0.989 155 G HN 2.080 nan 8.290 nan 0.000 0.547 156 T N -2.054 112.539 114.554 0.065 0.000 2.907 156 T HA 0.751 5.101 4.350 -0.000 0.000 0.290 156 T C -0.270 174.458 174.700 0.047 0.000 1.066 156 T CA -0.730 61.401 62.100 0.052 0.000 1.012 156 T CB 2.050 70.950 68.868 0.053 0.000 1.184 156 T HN 0.959 nan 8.240 nan 0.000 0.522 157 L N 0.470 121.718 121.223 0.042 0.000 2.354 157 L HA 0.689 5.029 4.340 -0.000 0.000 0.269 157 L C 1.312 178.229 176.870 0.078 0.000 1.005 157 L CA -0.607 54.259 54.840 0.044 0.000 0.819 157 L CB 1.754 43.822 42.059 0.014 0.000 1.311 157 L HN 1.157 nan 8.230 nan 0.000 0.423 158 G N 0.960 109.820 108.800 0.099 0.000 2.213 158 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.236 158 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.236 158 G C 0.420 175.419 174.900 0.164 0.000 0.991 158 G CA 0.474 45.682 45.100 0.181 0.000 0.629 158 G HN 0.747 nan 8.290 nan 0.000 0.517 159 D N 0.792 121.248 120.400 0.094 0.000 2.092 159 D HA -0.021 4.619 4.640 -0.000 0.000 0.193 159 D C 2.460 178.787 176.300 0.045 0.000 0.994 159 D CA 1.913 55.944 54.000 0.050 0.000 0.828 159 D CB -0.251 40.581 40.800 0.053 0.000 0.963 159 D HN 0.391 nan 8.370 nan 0.000 0.450 160 S N -0.242 115.519 115.700 0.101 0.000 2.359 160 S HA -0.250 4.220 4.470 -0.000 0.000 0.224 160 S C 1.951 176.603 174.600 0.086 0.000 1.035 160 S CA 1.478 59.779 58.200 0.169 0.000 1.018 160 S CB -0.164 63.189 63.200 0.255 0.000 0.876 160 S HN 0.189 nan 8.310 nan 0.000 0.448 161 R N 0.456 121.003 120.500 0.079 0.000 2.096 161 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 161 R C 2.328 178.620 176.300 -0.014 0.000 1.127 161 R CA 1.395 57.507 56.100 0.020 0.000 0.968 161 R CB -0.693 29.636 30.300 0.049 0.000 0.861 161 R HN 0.452 nan 8.270 nan 0.000 0.440 162 A N 0.384 123.198 122.820 -0.010 0.000 1.902 162 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 162 A C 2.368 179.671 177.584 -0.468 0.000 1.181 162 A CA 1.634 53.424 52.037 -0.411 0.000 0.623 162 A CB -1.177 17.434 19.000 -0.648 0.000 0.818 162 A HN 0.588 nan 8.150 nan 0.000 0.443 163 G N -0.232 108.396 108.800 -0.287 0.000 2.418 163 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.217 163 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.217 163 G C 1.472 176.170 174.900 -0.336 0.000 1.158 163 G CA 1.193 46.134 45.100 -0.265 0.000 0.771 163 G HN 0.500 nan 8.290 nan 0.000 0.545 164 L N 0.831 121.754 121.223 -0.500 0.000 2.046 164 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 164 L C 2.596 179.312 176.870 -0.256 0.000 1.077 164 L CA 2.045 56.526 54.840 -0.598 0.000 0.747 164 L CB -0.689 40.913 42.059 -0.761 0.000 0.896 164 L HN 0.391 nan 8.230 nan 0.000 0.432 165 E N -0.527 119.557 120.200 -0.193 0.000 2.106 165 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 165 E C 2.291 178.847 176.600 -0.073 0.000 0.984 165 E CA 1.365 57.715 56.400 -0.083 0.000 0.806 165 E CB -0.285 29.417 29.700 0.004 0.000 0.750 165 E HN 0.513 nan 8.360 nan 0.000 0.458 166 L N 0.442 121.575 121.223 -0.150 0.000 2.056 166 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 166 L C 2.405 179.278 176.870 0.005 0.000 1.078 166 L CA 0.410 55.213 54.840 -0.063 0.000 0.749 166 L CB -0.249 41.672 42.059 -0.229 0.000 0.901 166 L HN 0.167 nan 8.230 nan 0.000 0.433 167 L N -0.607 120.535 121.223 -0.134 0.000 2.012 167 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 167 L C 2.243 179.161 176.870 0.080 0.000 1.073 167 L CA 1.664 56.464 54.840 -0.067 0.000 0.748 167 L CB -0.754 41.223 42.059 -0.137 0.000 0.891 167 L HN 0.136 nan 8.230 nan 0.000 0.431 168 L N -1.365 119.889 121.223 0.052 0.000 2.353 168 L HA -0.140 4.200 4.340 -0.000 0.000 0.220 168 L C 2.262 179.185 176.870 0.087 0.000 1.133 168 L CA 1.368 56.253 54.840 0.074 0.000 0.798 168 L CB -0.815 41.268 42.059 0.040 0.000 0.922 168 L HN 0.310 nan 8.230 nan 0.000 0.445 169 M N -1.246 118.423 119.600 0.115 0.000 2.562 169 M HA -0.049 4.431 4.480 -0.000 0.000 0.257 169 M C 0.213 176.575 176.300 0.104 0.000 1.099 169 M CA 0.274 55.639 55.300 0.110 0.000 1.099 169 M CB -0.118 32.562 32.600 0.133 0.000 1.427 169 M HN 0.143 nan 8.290 nan 0.000 0.489 170 E N 1.666 121.959 120.200 0.155 0.000 2.199 170 E HA -0.201 4.149 4.350 -0.000 0.000 0.208 170 E C -0.647 175.980 176.600 0.044 0.000 1.310 170 E CA 0.551 57.030 56.400 0.131 0.000 0.709 170 E CB -1.526 28.230 29.700 0.093 0.000 1.127 170 E HN 0.567 nan 8.360 nan 0.000 0.354 171 K N 0.245 120.610 120.400 -0.059 0.000 2.126 171 K HA 0.194 4.514 4.320 -0.000 0.000 0.257 171 K C 1.086 177.526 176.600 -0.268 0.000 1.007 171 K CA -0.386 55.716 56.287 -0.309 0.000 0.928 171 K CB 0.709 32.771 32.500 -0.730 0.000 1.013 171 K HN 0.139 nan 8.250 nan 0.000 0.473 172 E N 0.930 121.011 120.200 -0.199 0.000 2.158 172 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 172 E C 0.041 176.573 176.600 -0.114 0.000 0.982 172 E CA 0.839 57.179 56.400 -0.099 0.000 0.823 172 E CB 0.367 30.030 29.700 -0.061 0.000 0.766 172 E HN 0.465 nan 8.360 nan 0.000 0.468 173 E N -0.360 119.698 120.200 -0.237 0.000 2.331 173 E HA 0.299 4.649 4.350 -0.000 0.000 0.275 173 E C -1.748 174.663 176.600 -0.315 0.000 0.895 173 E CA -0.444 55.861 56.400 -0.158 0.000 0.753 173 E CB 1.362 31.015 29.700 -0.078 0.000 1.216 173 E HN -0.107 nan 8.360 nan 0.000 0.434 174 Y N 0.810 121.087 120.300 -0.038 0.000 2.524 174 Y HA 0.271 4.821 4.550 -0.000 0.000 0.344 174 Y C 0.434 176.277 175.900 -0.095 0.000 1.012 174 Y CA -0.884 57.172 58.100 -0.073 0.000 1.068 174 Y CB 1.466 39.864 38.460 -0.104 0.000 1.249 174 Y HN 0.372 nan 8.280 nan 0.000 0.468 175 E N 2.850 123.055 120.200 0.010 0.000 2.392 175 E HA 0.050 4.400 4.350 -0.000 0.000 0.259 175 E C -1.895 174.661 176.600 -0.073 0.000 1.108 175 E CA -1.452 54.925 56.400 -0.038 0.000 0.916 175 E CB 0.365 30.028 29.700 -0.061 0.000 0.989 175 E HN 0.402 nan 8.360 nan 0.000 0.432 176 P HA -0.215 nan 4.420 nan 0.000 0.216 176 P C 1.228 178.553 177.300 0.042 0.000 1.153 176 P CA 1.390 64.514 63.100 0.040 0.000 0.858 176 P CB -0.086 31.665 31.700 0.085 0.000 0.789 177 F N 0.357 120.339 119.950 0.054 0.000 2.269 177 F HA -0.064 4.463 4.527 -0.000 0.000 0.301 177 F C 1.598 177.429 175.800 0.052 0.000 1.082 177 F CA 1.096 59.126 58.000 0.050 0.000 1.360 177 F CB -1.346 37.692 39.000 0.063 0.000 1.041 177 F HN -0.044 nan 8.300 nan 0.000 0.512 178 E N 1.138 120.910 120.200 -0.714 0.000 2.112 178 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 178 E C 2.301 178.726 176.600 -0.293 0.000 0.979 178 E CA 0.998 57.088 56.400 -0.516 0.000 0.814 178 E CB -0.257 29.177 29.700 -0.443 0.000 0.762 178 E HN 0.488 nan 8.360 nan 0.000 0.460 179 L N 0.752 121.848 121.223 -0.212 0.000 2.131 179 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 179 L C 2.579 179.364 176.870 -0.141 0.000 1.092 179 L CA 0.808 55.538 54.840 -0.182 0.000 0.759 179 L CB -0.496 41.504 42.059 -0.099 0.000 0.903 179 L HN 0.155 nan 8.230 nan 0.000 0.435 180 A N 0.480 123.253 122.820 -0.079 0.000 1.877 180 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 180 A C 2.243 179.794 177.584 -0.055 0.000 1.186 180 A CA 1.409 53.422 52.037 -0.040 0.000 0.620 180 A CB -0.705 18.314 19.000 0.032 0.000 0.822 180 A HN 0.331 nan 8.150 nan 0.000 0.443 181 L N -0.562 120.623 121.223 -0.064 0.000 2.012 181 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 181 L C 2.544 179.342 176.870 -0.119 0.000 1.073 181 L CA 1.515 56.302 54.840 -0.089 0.000 0.748 181 L CB -0.605 41.366 42.059 -0.146 0.000 0.891 181 L HN 0.388 nan 8.230 nan 0.000 0.431 182 I N -0.426 120.026 120.570 -0.196 0.000 2.226 182 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 182 I C 2.713 178.751 176.117 -0.132 0.000 1.100 182 I CA 1.300 62.473 61.300 -0.212 0.000 1.374 182 I CB -0.259 37.526 38.000 -0.360 0.000 1.057 182 I HN 0.343 nan 8.210 nan 0.000 0.413 183 Q N 1.507 121.225 119.800 -0.137 0.000 2.135 183 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 183 Q C 2.161 178.109 176.000 -0.086 0.000 0.981 183 Q CA 1.775 57.498 55.803 -0.133 0.000 0.856 183 Q CB -0.111 28.546 28.738 -0.136 0.000 0.902 183 Q HN 0.354 nan 8.270 nan 0.000 0.425 184 R N -1.482 118.998 120.500 -0.033 0.000 2.189 184 R HA -0.087 4.253 4.340 -0.000 0.000 0.218 184 R C 1.884 178.236 176.300 0.087 0.000 1.074 184 R CA 1.214 57.331 56.100 0.028 0.000 0.991 184 R CB -0.184 30.141 30.300 0.043 0.000 0.883 184 R HN 0.466 nan 8.270 nan 0.000 0.457 185 H N -0.208 118.851 119.070 -0.018 0.000 2.388 185 H HA 0.072 4.628 4.556 -0.000 0.000 0.304 185 H C 1.558 176.906 175.328 0.034 0.000 1.049 185 H CA 0.871 56.933 56.048 0.024 0.000 1.371 185 H CB 0.189 29.933 29.762 -0.029 0.000 1.436 185 H HN -0.052 nan 8.280 nan 0.000 0.544 186 L N 0.379 121.540 121.223 -0.103 0.000 2.109 186 L HA 0.099 4.439 4.340 -0.000 0.000 0.207 186 L C 0.524 177.347 176.870 -0.079 0.000 1.086 186 L CA 1.533 56.289 54.840 -0.140 0.000 0.760 186 L CB -0.097 41.863 42.059 -0.164 0.000 0.910 186 L HN 0.202 nan 8.230 nan 0.000 0.437 187 R N -0.055 120.393 120.500 -0.087 0.000 2.748 187 R HA 0.255 4.595 4.340 -0.000 0.000 0.283 187 R C -2.358 173.968 176.300 0.043 0.000 1.507 187 R CA -1.484 54.568 56.100 -0.080 0.000 1.666 187 R CB 0.617 30.644 30.300 -0.454 0.000 1.237 187 R HN 0.060 nan 8.270 nan 0.000 0.633 188 P HA 0.007 nan 4.420 nan 0.000 0.268 188 P C -0.547 176.976 177.300 0.372 0.000 1.205 188 P CA 0.077 63.298 63.100 0.202 0.000 0.771 188 P CB 1.165 32.971 31.700 0.178 0.000 0.858 189 T N 2.055 116.804 114.554 0.325 0.000 2.743 189 T HA 0.454 4.804 4.350 -0.000 0.000 0.292 189 T C 0.423 175.353 174.700 0.383 0.000 0.972 189 T CA -0.243 62.125 62.100 0.447 0.000 0.967 189 T CB 0.625 69.675 68.868 0.304 0.000 0.926 189 T HN 0.485 nan 8.240 nan 0.000 0.459 190 A N 3.730 126.790 122.820 0.401 0.000 2.498 190 A HA 0.265 4.585 4.320 -0.000 0.000 0.239 190 A C 0.913 178.658 177.584 0.268 0.000 1.068 190 A CA -0.340 51.794 52.037 0.163 0.000 0.766 190 A CB 0.227 19.080 19.000 -0.245 0.000 1.003 190 A HN 0.627 nan 8.150 nan 0.000 0.497 191 R N 2.876 123.474 120.500 0.163 0.000 4.576 191 R HA 0.045 4.385 4.340 -0.000 0.000 0.185 191 R C 0.920 177.348 176.300 0.214 0.000 1.837 191 R CA -0.338 55.874 56.100 0.187 0.000 1.520 191 R CB -0.659 29.655 30.300 0.022 0.000 1.403 191 R HN 0.761 nan 8.270 nan 0.000 0.831 192 I N 1.846 122.554 120.570 0.230 0.000 2.530 192 I HA -0.256 3.914 4.170 -0.000 0.000 0.257 192 I C 1.053 177.252 176.117 0.137 0.000 1.179 192 I CA 1.457 62.847 61.300 0.150 0.000 1.440 192 I CB -0.310 37.793 38.000 0.172 0.000 1.087 192 I HN 0.343 nan 8.210 nan 0.000 0.440 193 D N -1.473 119.053 120.400 0.210 0.000 2.371 193 D HA -0.229 4.411 4.640 -0.000 0.000 0.221 193 D C 1.585 177.970 176.300 0.141 0.000 0.986 193 D CA 0.757 54.854 54.000 0.162 0.000 0.899 193 D CB -0.595 40.316 40.800 0.185 0.000 0.902 193 D HN 0.319 nan 8.370 nan 0.000 0.530 194 Y N 0.454 120.780 120.300 0.044 0.000 2.462 194 Y HA 0.129 4.679 4.550 -0.000 0.000 0.261 194 Y C 2.340 178.238 175.900 -0.003 0.000 1.146 194 Y CA -0.355 57.761 58.100 0.028 0.000 1.283 194 Y CB 0.240 38.715 38.460 0.025 0.000 1.090 194 Y HN -0.185 nan 8.280 nan 0.000 0.526 195 V N 0.508 120.485 119.914 0.104 0.000 2.233 195 V HA -0.434 3.686 4.120 -0.000 0.000 0.252 195 V C 2.214 178.293 176.094 -0.026 0.000 1.063 195 V CA 2.308 64.620 62.300 0.019 0.000 1.032 195 V CB -0.541 31.275 31.823 -0.012 0.000 0.645 195 V HN 0.343 nan 8.190 nan 0.000 0.446 196 K N -0.941 119.439 120.400 -0.032 0.000 2.032 196 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 196 K C 2.227 178.782 176.600 -0.075 0.000 1.048 196 K CA 2.054 58.302 56.287 -0.065 0.000 0.927 196 K CB -0.460 32.010 32.500 -0.050 0.000 0.712 196 K HN 0.606 nan 8.250 nan 0.000 0.441 197 H N 1.191 120.195 119.070 -0.111 0.000 2.289 197 H HA -0.129 4.427 4.556 -0.000 0.000 0.296 197 H C 1.868 177.120 175.328 -0.126 0.000 1.091 197 H CA 1.864 57.863 56.048 -0.082 0.000 1.274 197 H CB -0.033 29.617 29.762 -0.187 0.000 1.364 197 H HN 0.029 nan 8.280 nan 0.000 0.490 198 I N 0.744 121.198 120.570 -0.193 0.000 2.142 198 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 198 I C 2.536 178.505 176.117 -0.247 0.000 1.078 198 I CA 1.593 62.737 61.300 -0.261 0.000 1.343 198 I CB -1.462 36.455 38.000 -0.139 0.000 1.046 198 I HN 0.491 nan 8.210 nan 0.000 0.405 199 Q N 0.790 120.471 119.800 -0.199 0.000 2.112 199 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 199 Q C 2.178 178.005 176.000 -0.289 0.000 0.987 199 Q CA 1.872 57.557 55.803 -0.196 0.000 0.858 199 Q CB 0.158 28.808 28.738 -0.147 0.000 0.905 199 Q HN 0.479 nan 8.270 nan 0.000 0.420 200 K N -1.282 118.849 120.400 -0.448 0.000 2.128 200 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 200 K C 1.208 177.256 176.600 -0.921 0.000 1.050 200 K CA 1.067 56.895 56.287 -0.765 0.000 0.966 200 K CB 0.261 32.063 32.500 -1.164 0.000 0.759 200 K HN 0.282 nan 8.250 nan 0.000 0.454 201 Y N -0.150 119.934 120.300 -0.359 0.000 2.453 201 Y HA 0.368 4.918 4.550 -0.000 0.000 0.247 201 Y C 0.447 176.184 175.900 -0.271 0.000 1.124 201 Y CA -0.790 57.077 58.100 -0.388 0.000 1.243 201 Y CB 0.678 38.772 38.460 -0.610 0.000 1.213 201 Y HN -0.113 nan 8.280 nan 0.000 0.523 202 A N 0.920 123.676 122.820 -0.108 0.000 2.363 202 A HA 0.261 4.581 4.320 -0.000 0.000 0.270 202 A C 0.598 178.218 177.584 0.060 0.000 1.121 202 A CA -0.376 51.717 52.037 0.093 0.000 0.800 202 A CB 0.322 19.331 19.000 0.015 0.000 1.052 202 A HN 0.341 nan 8.150 nan 0.000 0.493 203 N N 0.649 119.432 118.700 0.138 0.000 2.409 203 N HA 0.195 4.935 4.740 -0.000 0.000 0.174 203 N C 0.211 175.746 175.510 0.042 0.000 1.037 203 N CA 1.238 54.334 53.050 0.076 0.000 0.898 203 N CB 0.270 38.822 38.487 0.108 0.000 1.010 203 N HN 0.800 nan 8.380 nan 0.000 0.445 204 A N -0.362 122.508 122.820 0.083 0.000 2.520 204 A HA 0.686 5.006 4.320 -0.000 0.000 0.298 204 A C -0.827 176.822 177.584 0.107 0.000 1.051 204 A CA -0.447 51.622 52.037 0.054 0.000 0.690 204 A CB 1.930 20.970 19.000 0.066 0.000 1.281 204 A HN -0.047 nan 8.150 nan 0.000 0.402 205 S N 0.978 116.711 115.700 0.055 0.000 2.567 205 S HA 0.854 5.324 4.470 -0.000 0.000 0.270 205 S C -1.019 173.614 174.600 0.056 0.000 1.152 205 S CA 0.043 58.310 58.200 0.110 0.000 0.835 205 S CB 1.113 64.367 63.200 0.090 0.000 1.115 205 S HN 2.015 nan 8.310 nan 0.000 0.459 206 M N 1.476 121.130 119.600 0.090 0.000 2.853 206 M HA 0.513 4.993 4.480 -0.000 0.000 0.273 206 M C -2.260 174.081 176.300 0.069 0.000 1.128 206 M CA -0.850 54.484 55.300 0.057 0.000 0.814 206 M CB 1.320 33.941 32.600 0.035 0.000 1.667 206 M HN 0.549 nan 8.290 nan 0.000 0.519 207 D N 1.640 122.071 120.400 0.051 0.000 2.229 207 D HA 0.547 5.187 4.640 -0.000 0.000 0.249 207 D C -0.643 175.653 176.300 -0.007 0.000 1.027 207 D CA -0.332 53.697 54.000 0.048 0.000 0.923 207 D CB 1.433 42.289 40.800 0.093 0.000 1.174 207 D HN 0.742 nan 8.370 nan 0.000 0.443 208 I N 1.535 122.080 120.570 -0.041 0.000 2.291 208 I HA 0.059 4.229 4.170 -0.000 0.000 0.292 208 I C 1.005 176.971 176.117 -0.252 0.000 1.064 208 I CA -0.181 61.060 61.300 -0.099 0.000 1.269 208 I CB 1.110 39.066 38.000 -0.072 0.000 1.418 208 I HN 0.408 nan 8.210 nan 0.000 0.485 209 S N 3.117 118.657 115.700 -0.266 0.000 2.731 209 S HA 0.012 4.482 4.470 -0.000 0.000 0.244 209 S C 1.225 175.703 174.600 -0.203 0.000 1.084 209 S CA 0.271 58.195 58.200 -0.460 0.000 0.877 209 S CB 0.185 63.191 63.200 -0.322 0.000 0.798 209 S HN 0.661 nan 8.310 nan 0.000 0.496 210 D N 1.020 121.377 120.400 -0.072 0.000 2.234 210 D HA 0.378 5.018 4.640 -0.000 0.000 0.205 210 D C 0.938 177.250 176.300 0.021 0.000 0.962 210 D CA 1.403 55.413 54.000 0.017 0.000 0.855 210 D CB 0.499 41.347 40.800 0.080 0.000 0.951 210 D HN 0.580 nan 8.370 nan 0.000 0.500 211 G N -1.135 107.656 108.800 -0.016 0.000 2.321 211 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.339 211 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.339 211 G C -0.063 174.808 174.900 -0.049 0.000 1.518 211 G CA -0.465 44.625 45.100 -0.017 0.000 0.994 211 G HN 0.074 nan 8.290 nan 0.000 0.668 212 L N 1.772 122.936 121.223 -0.097 0.000 1.955 212 L HA -0.044 4.296 4.340 -0.000 0.000 0.213 212 L C 3.318 180.115 176.870 -0.121 0.000 1.072 212 L CA 3.584 58.353 54.840 -0.118 0.000 0.755 212 L CB -0.880 41.084 42.059 -0.157 0.000 0.888 212 L HN 1.570 nan 8.230 nan 0.000 0.432 213 V N -1.752 118.040 119.914 -0.202 0.000 2.332 213 V HA -0.232 3.887 4.120 -0.000 0.000 0.248 213 V C 2.510 178.581 176.094 -0.039 0.000 1.055 213 V CA 1.830 64.039 62.300 -0.152 0.000 1.038 213 V CB -2.048 29.632 31.823 -0.239 0.000 0.651 213 V HN 0.534 nan 8.190 nan 0.000 0.450 214 A N 0.629 123.458 122.820 0.015 0.000 1.883 214 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 214 A C 2.027 179.678 177.584 0.112 0.000 1.186 214 A CA 2.203 54.290 52.037 0.084 0.000 0.624 214 A CB -0.914 18.161 19.000 0.125 0.000 0.822 214 A HN 0.645 nan 8.150 nan 0.000 0.444 215 D N -0.309 120.132 120.400 0.069 0.000 2.234 215 D HA 0.075 4.715 4.640 -0.000 0.000 0.205 215 D C 2.147 178.484 176.300 0.061 0.000 0.962 215 D CA 1.149 55.194 54.000 0.075 0.000 0.855 215 D CB -0.267 40.536 40.800 0.004 0.000 0.951 215 D HN 0.436 nan 8.370 nan 0.000 0.500 216 A N 1.248 124.075 122.820 0.012 0.000 1.969 216 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 216 A C 2.018 179.603 177.584 0.001 0.000 1.169 216 A CA 1.006 53.040 52.037 -0.004 0.000 0.635 216 A CB -0.350 18.628 19.000 -0.037 0.000 0.810 216 A HN 0.107 nan 8.150 nan 0.000 0.445 217 N N -0.683 118.011 118.700 -0.011 0.000 2.120 217 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 217 N C 1.562 177.008 175.510 -0.106 0.000 1.024 217 N CA 1.641 54.651 53.050 -0.066 0.000 0.852 217 N CB -0.413 38.012 38.487 -0.104 0.000 1.003 217 N HN 0.720 nan 8.380 nan 0.000 0.424 218 H N 0.571 119.580 119.070 -0.102 0.000 2.321 218 H HA 0.011 4.567 4.556 -0.000 0.000 0.300 218 H C 2.016 177.304 175.328 -0.067 0.000 1.087 218 H CA 0.753 56.725 56.048 -0.125 0.000 1.319 218 H CB -0.128 29.547 29.762 -0.146 0.000 1.379 218 H HN 0.056 nan 8.280 nan 0.000 0.501 219 L N 0.419 121.694 121.223 0.087 0.000 2.042 219 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 219 L C 2.307 179.194 176.870 0.028 0.000 1.076 219 L CA 1.892 56.763 54.840 0.052 0.000 0.749 219 L CB -1.239 40.845 42.059 0.041 0.000 0.893 219 L HN 0.361 nan 8.230 nan 0.000 0.432 220 A N 0.040 122.867 122.820 0.011 0.000 1.873 220 A HA -0.259 4.061 4.320 -0.000 0.000 0.215 220 A C 2.023 179.607 177.584 -0.001 0.000 1.186 220 A CA 1.726 53.768 52.037 0.009 0.000 0.616 220 A CB -0.493 18.513 19.000 0.010 0.000 0.823 220 A HN 0.657 nan 8.150 nan 0.000 0.442 221 Q N -0.917 118.864 119.800 -0.031 0.000 2.172 221 Q HA -0.004 4.336 4.340 -0.000 0.000 0.200 221 Q C 1.958 177.950 176.000 -0.014 0.000 0.964 221 Q CA 1.382 57.162 55.803 -0.037 0.000 0.855 221 Q CB -0.331 28.353 28.738 -0.091 0.000 0.918 221 Q HN 0.450 nan 8.270 nan 0.000 0.444 222 R N 0.096 120.596 120.500 -0.001 0.000 2.148 222 R HA 0.111 4.451 4.340 -0.000 0.000 0.227 222 R C 1.306 177.625 176.300 0.031 0.000 1.103 222 R CA 1.289 57.404 56.100 0.026 0.000 0.983 222 R CB -0.051 30.278 30.300 0.049 0.000 0.874 222 R HN 0.356 nan 8.270 nan 0.000 0.451 223 S N -1.272 114.444 115.700 0.027 0.000 2.517 223 S HA 0.120 4.590 4.470 -0.000 0.000 0.214 223 S C 0.788 175.404 174.600 0.026 0.000 0.991 223 S CA 0.550 58.769 58.200 0.031 0.000 0.906 223 S CB 0.932 64.152 63.200 0.033 0.000 0.789 223 S HN 0.583 nan 8.310 nan 0.000 0.513 224 G N 1.635 110.447 108.800 0.020 0.000 2.295 224 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.287 224 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.287 224 G C -0.135 174.778 174.900 0.021 0.000 1.055 224 G CA 0.381 45.492 45.100 0.019 0.000 0.922 224 G HN 0.411 nan 8.290 nan 0.000 0.503 225 V N -0.926 119.002 119.914 0.024 0.000 3.167 225 V HA 0.852 4.972 4.120 -0.000 0.000 0.310 225 V C -0.079 176.037 176.094 0.037 0.000 1.207 225 V CA -0.555 61.761 62.300 0.025 0.000 1.059 225 V CB 2.425 34.262 31.823 0.024 0.000 1.079 225 V HN 0.767 nan 8.190 nan 0.000 0.446 226 K N 0.902 121.326 120.400 0.040 0.000 2.270 226 K HA 0.781 5.101 4.320 -0.000 0.000 0.255 226 K C -1.413 175.223 176.600 0.060 0.000 0.936 226 K CA -0.307 56.029 56.287 0.081 0.000 0.809 226 K CB 1.751 34.301 32.500 0.083 0.000 1.131 226 K HN 0.502 nan 8.250 nan 0.000 0.427 227 I N 2.603 123.232 120.570 0.098 0.000 2.362 227 I HA 0.228 4.398 4.170 -0.000 0.000 0.289 227 I C -0.551 175.619 176.117 0.089 0.000 0.994 227 I CA -0.707 60.625 61.300 0.054 0.000 1.158 227 I CB 1.768 39.782 38.000 0.022 0.000 1.315 227 I HN 0.665 nan 8.210 nan 0.000 0.451 228 E N 7.085 127.297 120.200 0.020 0.000 2.109 228 E HA 0.544 4.894 4.350 -0.000 0.000 0.278 228 E C -0.887 175.699 176.600 -0.024 0.000 0.954 228 E CA -0.406 56.005 56.400 0.019 0.000 0.779 228 E CB 1.976 31.643 29.700 -0.055 0.000 1.093 228 E HN 0.450 nan 8.360 nan 0.000 0.401 229 I N 3.725 124.290 120.570 -0.009 0.000 2.530 229 I HA 0.309 4.479 4.170 -0.000 0.000 0.297 229 I C -0.548 175.541 176.117 -0.047 0.000 1.011 229 I CA -0.889 60.378 61.300 -0.055 0.000 1.107 229 I CB 1.397 39.356 38.000 -0.068 0.000 1.285 229 I HN 0.306 nan 8.210 nan 0.000 0.436 230 L N 4.800 125.980 121.223 -0.071 0.000 2.276 230 L HA 0.264 4.604 4.340 -0.000 0.000 0.286 230 L C 1.357 178.192 176.870 -0.059 0.000 1.024 230 L CA -0.311 54.494 54.840 -0.059 0.000 0.826 230 L CB 1.706 43.723 42.059 -0.071 0.000 1.211 230 L HN 0.816 nan 8.230 nan 0.000 0.422 231 S N 1.667 117.342 115.700 -0.041 0.000 2.365 231 S HA -0.271 4.199 4.470 -0.000 0.000 0.225 231 S C 1.449 176.029 174.600 -0.032 0.000 1.039 231 S CA 1.591 59.770 58.200 -0.036 0.000 1.033 231 S CB -0.399 62.792 63.200 -0.014 0.000 0.887 231 S HN 0.828 nan 8.310 nan 0.000 0.447 232 E N 1.477 121.660 120.200 -0.030 0.000 2.396 232 E HA -0.145 4.205 4.350 -0.000 0.000 0.200 232 E C 1.694 178.269 176.600 -0.041 0.000 1.023 232 E CA 1.044 57.427 56.400 -0.029 0.000 0.857 232 E CB -0.310 29.373 29.700 -0.027 0.000 0.775 232 E HN 0.609 nan 8.360 nan 0.000 0.525 233 K N 0.010 120.375 120.400 -0.058 0.000 2.361 233 K HA 0.115 4.435 4.320 -0.000 0.000 0.194 233 K C -0.174 176.384 176.600 -0.069 0.000 1.032 233 K CA -0.429 55.813 56.287 -0.076 0.000 1.048 233 K CB 0.344 32.777 32.500 -0.111 0.000 0.842 233 K HN 0.050 nan 8.250 nan 0.000 0.526 234 L N 2.881 124.071 121.223 -0.056 0.000 2.559 234 L HA 0.027 4.367 4.340 -0.000 0.000 0.274 234 L C -2.287 174.569 176.870 -0.023 0.000 1.205 234 L CA -1.722 53.091 54.840 -0.045 0.000 0.907 234 L CB -0.352 41.685 42.059 -0.037 0.000 1.153 234 L HN -0.076 nan 8.230 nan 0.000 0.490 235 P HA 0.233 nan 4.420 nan 0.000 0.276 235 P C -0.959 176.353 177.300 0.020 0.000 1.253 235 P CA -0.348 62.757 63.100 0.008 0.000 0.766 235 P CB 0.668 32.381 31.700 0.022 0.000 0.845 236 L N 2.742 123.978 121.223 0.021 0.000 2.346 236 L HA 0.472 4.812 4.340 -0.000 0.000 0.276 236 L C 0.650 177.537 176.870 0.028 0.000 1.006 236 L CA -0.358 54.499 54.840 0.028 0.000 0.817 236 L CB 1.584 43.657 42.059 0.023 0.000 1.272 236 L HN 0.331 nan 8.230 nan 0.000 0.421 237 S N 0.940 116.661 115.700 0.035 0.000 2.646 237 S HA 0.365 4.835 4.470 -0.000 0.000 0.276 237 S C 0.759 175.374 174.600 0.025 0.000 1.222 237 S CA -0.555 57.667 58.200 0.035 0.000 1.014 237 S CB 0.815 64.043 63.200 0.047 0.000 0.991 237 S HN 0.589 nan 8.310 nan 0.000 0.533 238 N N 1.555 120.265 118.700 0.018 0.000 2.166 238 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 238 N C 1.768 177.268 175.510 -0.017 0.000 1.019 238 N CA 1.494 54.539 53.050 -0.008 0.000 0.856 238 N CB -0.146 38.334 38.487 -0.012 0.000 0.993 238 N HN 0.815 nan 8.380 nan 0.000 0.426 239 E N 0.750 120.975 120.200 0.041 0.000 2.152 239 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 239 E C 1.908 178.605 176.600 0.161 0.000 0.983 239 E CA 0.611 57.085 56.400 0.124 0.000 0.818 239 E CB -0.531 29.308 29.700 0.231 0.000 0.758 239 E HN 0.343 nan 8.360 nan 0.000 0.467 240 L N 1.442 122.722 121.223 0.095 0.000 2.056 240 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 240 L C 2.141 179.058 176.870 0.078 0.000 1.078 240 L CA 1.853 56.741 54.840 0.081 0.000 0.749 240 L CB -0.351 41.729 42.059 0.034 0.000 0.901 240 L HN -0.114 nan 8.230 nan 0.000 0.433 241 K N -1.126 119.288 120.400 0.022 0.000 2.097 241 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 241 K C 2.070 178.642 176.600 -0.047 0.000 1.049 241 K CA 1.731 58.011 56.287 -0.012 0.000 0.933 241 K CB -0.315 32.170 32.500 -0.026 0.000 0.717 241 K HN 0.269 nan 8.250 nan 0.000 0.442 242 M N 0.264 119.796 119.600 -0.113 0.000 2.117 242 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 242 M C 1.945 178.164 176.300 -0.136 0.000 1.065 242 M CA 1.559 56.668 55.300 -0.318 0.000 1.114 242 M CB -0.456 31.674 32.600 -0.784 0.000 1.361 242 M HN 0.175 nan 8.290 nan 0.000 0.408 243 Y N -0.179 120.154 120.300 0.056 0.000 2.114 243 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 243 Y C 2.353 178.379 175.900 0.210 0.000 1.143 243 Y CA 2.132 60.440 58.100 0.346 0.000 1.135 243 Y CB -0.913 37.701 38.460 0.257 0.000 0.980 243 Y HN 0.357 nan 8.280 nan 0.000 0.499 244 C N 0.515 119.811 119.300 -0.007 0.000 2.413 244 C HA -0.173 4.287 4.460 -0.000 0.000 0.277 244 C C 2.630 177.558 174.990 -0.104 0.000 1.265 244 C CA 1.469 60.411 59.018 -0.126 0.000 1.752 244 C CB -1.284 26.415 27.740 -0.069 0.000 1.998 244 C HN 0.733 nan 8.230 nan 0.000 0.489 245 E N 1.725 121.874 120.200 -0.085 0.000 2.031 245 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 245 E C 2.158 178.679 176.600 -0.132 0.000 0.994 245 E CA 1.818 58.161 56.400 -0.095 0.000 0.800 245 E CB -0.335 29.301 29.700 -0.105 0.000 0.752 245 E HN 0.603 nan 8.360 nan 0.000 0.447 246 K N -1.115 119.185 120.400 -0.166 0.000 2.057 246 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 246 K C 1.071 177.376 176.600 -0.491 0.000 1.049 246 K CA 1.495 57.602 56.287 -0.301 0.000 0.931 246 K CB -0.168 32.169 32.500 -0.272 0.000 0.714 246 K HN 0.278 nan 8.250 nan 0.000 0.440 247 Y N -0.162 119.976 120.300 -0.270 0.000 2.524 247 Y HA 0.273 4.823 4.550 -0.000 0.000 0.266 247 Y C 0.792 176.592 175.900 -0.166 0.000 1.180 247 Y CA 0.101 58.047 58.100 -0.257 0.000 1.244 247 Y CB 0.970 39.153 38.460 -0.461 0.000 1.125 247 Y HN 0.280 nan 8.280 nan 0.000 0.524 248 G N 1.208 109.978 108.800 -0.050 0.000 2.314 248 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.292 248 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.292 248 G C -0.131 174.786 174.900 0.028 0.000 1.059 248 G CA 0.024 45.117 45.100 -0.013 0.000 0.982 248 G HN 0.189 nan 8.290 nan 0.000 0.505 249 K N -0.397 120.014 120.400 0.018 0.000 2.258 249 K HA 0.602 4.922 4.320 -0.000 0.000 0.236 249 K C 0.056 176.718 176.600 0.103 0.000 1.008 249 K CA -1.223 55.128 56.287 0.106 0.000 0.869 249 K CB 0.677 33.263 32.500 0.143 0.000 1.171 249 K HN 0.112 nan 8.250 nan 0.000 0.447 250 N N 2.287 121.109 118.700 0.204 0.000 2.485 250 N HA 0.190 4.930 4.740 -0.000 0.000 0.243 250 N C -1.984 173.672 175.510 0.244 0.000 0.987 250 N CA -2.055 51.102 53.050 0.178 0.000 0.940 250 N CB 1.036 39.628 38.487 0.175 0.000 1.122 250 N HN 0.229 nan 8.380 nan 0.000 0.509 251 P HA -0.152 nan 4.420 nan 0.000 0.219 251 P C 1.537 178.952 177.300 0.193 0.000 1.146 251 P CA 0.695 63.869 63.100 0.123 0.000 0.808 251 P CB 0.574 32.303 31.700 0.048 0.000 0.779 252 I N 0.720 121.385 120.570 0.158 0.000 2.226 252 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 252 I C 2.606 178.827 176.117 0.174 0.000 1.100 252 I CA 1.340 62.716 61.300 0.127 0.000 1.374 252 I CB -1.534 36.522 38.000 0.092 0.000 1.057 252 I HN 0.128 nan 8.210 nan 0.000 0.413 253 E N 0.436 120.793 120.200 0.262 0.000 2.077 253 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 253 E C 2.397 179.166 176.600 0.282 0.000 0.989 253 E CA 1.352 57.947 56.400 0.325 0.000 0.800 253 E CB -0.143 29.713 29.700 0.260 0.000 0.746 253 E HN 0.397 nan 8.360 nan 0.000 0.452 254 Y N 0.365 120.759 120.300 0.155 0.000 2.128 254 Y HA -0.197 4.353 4.550 -0.000 0.000 0.284 254 Y C 2.393 178.332 175.900 0.065 0.000 1.154 254 Y CA 1.377 59.549 58.100 0.120 0.000 1.149 254 Y CB -0.689 37.836 38.460 0.108 0.000 0.976 254 Y HN 0.178 nan 8.280 nan 0.000 0.505 255 A N -0.470 122.465 122.820 0.193 0.000 1.972 255 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 255 A C 2.227 179.780 177.584 -0.051 0.000 1.169 255 A CA 1.444 53.520 52.037 0.065 0.000 0.635 255 A CB -0.877 18.149 19.000 0.044 0.000 0.810 255 A HN 0.482 nan 8.150 nan 0.000 0.446 256 L N -2.762 118.382 121.223 -0.132 0.000 2.127 256 L HA 0.046 4.386 4.340 -0.000 0.000 0.203 256 L C 1.794 178.273 176.870 -0.651 0.000 1.080 256 L CA 1.012 55.570 54.840 -0.470 0.000 0.768 256 L CB -0.189 41.425 42.059 -0.741 0.000 0.924 256 L HN 0.448 nan 8.230 nan 0.000 0.444 257 F N -0.717 119.218 119.950 -0.024 0.000 2.706 257 F HA 0.293 4.820 4.527 -0.000 0.000 0.308 257 F C 1.568 177.333 175.800 -0.059 0.000 1.095 257 F CA -0.561 57.412 58.000 -0.045 0.000 1.244 257 F CB -0.273 38.687 39.000 -0.066 0.000 1.063 257 F HN -0.122 nan 8.300 nan 0.000 0.582 258 G N 1.021 109.866 108.800 0.075 0.000 2.340 258 G HA2 0.387 4.347 3.960 -0.000 0.000 0.245 258 G HA3 0.387 4.347 3.960 -0.000 0.000 0.245 258 G C 0.351 175.274 174.900 0.038 0.000 1.294 258 G CA 0.163 45.287 45.100 0.040 0.000 0.896 258 G HN 0.318 nan 8.290 nan 0.000 0.522 259 G N 0.170 108.995 108.800 0.043 0.000 2.521 259 G HA2 0.524 4.484 3.960 -0.000 0.000 0.323 259 G HA3 0.524 4.484 3.960 -0.000 0.000 0.323 259 G C 0.201 175.123 174.900 0.036 0.000 1.211 259 G CA -0.441 44.674 45.100 0.025 0.000 0.979 259 G HN 0.753 nan 8.290 nan 0.000 0.490 260 E N -0.904 119.250 120.200 -0.077 0.000 2.476 260 E HA -0.168 4.182 4.350 -0.000 0.000 0.251 260 E C 0.125 176.727 176.600 0.005 0.000 1.130 260 E CA 0.561 56.889 56.400 -0.120 0.000 0.736 260 E CB -0.349 29.497 29.700 0.244 0.000 1.298 260 E HN 0.524 nan 8.360 nan 0.000 0.400 261 D N -0.962 119.390 120.400 -0.080 0.000 2.249 261 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 261 D C 0.278 176.670 176.300 0.153 0.000 0.962 261 D CA 0.629 54.672 54.000 0.070 0.000 0.860 261 D CB 0.072 40.895 40.800 0.038 0.000 0.955 261 D HN 0.392 nan 8.370 nan 0.000 0.505 262 Y N 0.477 120.811 120.300 0.056 0.000 3.389 262 Y HA -0.249 4.301 4.550 -0.000 0.000 0.213 262 Y C 0.824 176.743 175.900 0.032 0.000 1.272 262 Y CA 0.194 58.319 58.100 0.042 0.000 1.444 262 Y CB -1.760 36.727 38.460 0.045 0.000 1.445 262 Y HN 0.015 nan 8.280 nan 0.000 0.583 263 Q N 0.113 119.955 119.800 0.070 0.000 2.162 263 Q HA 0.686 5.026 4.340 -0.000 0.000 0.197 263 Q C 0.389 176.401 176.000 0.019 0.000 1.013 263 Q CA -0.664 55.161 55.803 0.036 0.000 1.040 263 Q CB 1.080 29.829 28.738 0.018 0.000 1.114 263 Q HN 0.435 nan 8.270 nan 0.000 0.547 264 L N 0.817 122.040 121.223 0.000 0.000 2.334 264 L HA 0.520 4.860 4.340 -0.000 0.000 0.272 264 L C -0.679 176.266 176.870 0.124 0.000 1.020 264 L CA -0.996 53.897 54.840 0.088 0.000 0.812 264 L CB 1.269 43.399 42.059 0.119 0.000 1.264 264 L HN 0.299 nan 8.230 nan 0.000 0.439 265 L N 3.462 124.781 121.223 0.160 0.000 2.406 265 L HA 0.622 4.962 4.340 -0.000 0.000 0.270 265 L C -1.137 175.841 176.870 0.180 0.000 0.982 265 L CA -0.144 54.727 54.840 0.051 0.000 0.843 265 L CB 1.134 43.197 42.059 0.007 0.000 1.225 265 L HN 0.432 nan 8.230 nan 0.000 0.412 266 F N 1.282 121.293 119.950 0.101 0.000 2.662 266 F HA 0.945 5.472 4.527 -0.000 0.000 0.312 266 F C -0.525 175.353 175.800 0.130 0.000 1.113 266 F CA -0.383 57.682 58.000 0.108 0.000 0.951 266 F CB 1.663 40.746 39.000 0.138 0.000 1.344 266 F HN 0.495 nan 8.300 nan 0.000 0.462 267 T N -0.841 113.890 114.554 0.295 0.000 2.906 267 T HA 0.875 5.225 4.350 -0.000 0.000 0.295 267 T C -1.405 173.467 174.700 0.287 0.000 1.061 267 T CA -0.402 61.812 62.100 0.191 0.000 1.000 267 T CB 2.075 71.011 68.868 0.113 0.000 1.103 267 T HN 1.702 nan 8.240 nan 0.000 0.486 268 H N -2.124 117.167 119.070 0.369 0.000 2.901 268 H HA 0.520 5.076 4.556 -0.000 0.000 0.267 268 H C -3.624 171.888 175.328 0.307 0.000 1.434 268 H CA -1.562 54.654 56.048 0.281 0.000 1.215 268 H CB -0.569 29.339 29.762 0.244 0.000 1.825 268 H HN 0.534 nan 8.280 nan 0.000 0.470 269 P HA 0.021 nan 4.420 nan 0.000 0.266 269 P C 0.756 178.361 177.300 0.510 0.000 1.195 269 P CA -0.269 63.049 63.100 0.362 0.000 0.768 269 P CB 0.749 32.580 31.700 0.217 0.000 0.838 270 K N 3.542 124.175 120.400 0.388 0.000 2.218 270 K HA -0.212 4.108 4.320 -0.000 0.000 0.205 270 K C 1.468 178.320 176.600 0.419 0.000 1.046 270 K CA 1.808 58.354 56.287 0.432 0.000 0.933 270 K CB -0.215 32.412 32.500 0.211 0.000 0.728 270 K HN 0.632 nan 8.250 nan 0.000 0.454 271 E N -0.593 119.772 120.200 0.275 0.000 2.338 271 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 271 E C 1.291 177.953 176.600 0.104 0.000 1.007 271 E CA 0.627 57.140 56.400 0.190 0.000 0.849 271 E CB -0.148 29.617 29.700 0.108 0.000 0.774 271 E HN 0.193 nan 8.360 nan 0.000 0.506 272 R N 0.189 120.730 120.500 0.069 0.000 2.310 272 R HA 0.046 4.386 4.340 -0.000 0.000 0.202 272 R C -0.039 176.211 176.300 -0.084 0.000 0.933 272 R CA -0.161 55.777 56.100 -0.271 0.000 1.054 272 R CB -0.169 29.759 30.300 -0.620 0.000 0.985 272 R HN 0.215 nan 8.270 nan 0.000 0.489 273 W N 2.610 123.936 121.300 0.044 0.000 2.295 273 W HA -0.042 4.618 4.660 -0.000 0.000 0.335 273 W C -0.243 176.257 176.519 -0.032 0.000 1.351 273 W CA -0.319 57.068 57.345 0.071 0.000 1.273 273 W CB 0.195 29.782 29.460 0.213 0.000 1.214 273 W HN -0.121 nan 8.180 nan 0.000 0.563 274 N N 7.502 125.969 118.700 -0.388 0.000 2.564 274 N HA 0.296 5.036 4.740 -0.000 0.000 0.248 274 N C -2.000 173.087 175.510 -0.704 0.000 0.986 274 N CA -2.215 50.501 53.050 -0.556 0.000 0.921 274 N CB 1.722 39.987 38.487 -0.370 0.000 1.136 274 N HN 0.118 nan 8.380 nan 0.000 0.509 275 P HA -0.010 nan 4.420 nan 0.000 0.223 275 P C 0.284 177.318 177.300 -0.444 0.000 1.144 275 P CA 1.008 63.634 63.100 -0.790 0.000 0.783 275 P CB -0.022 31.085 31.700 -0.989 0.000 0.771 276 F N -1.439 118.351 119.950 -0.267 0.000 2.692 276 F HA 0.203 4.730 4.527 -0.000 0.000 0.303 276 F C 1.021 176.741 175.800 -0.133 0.000 1.114 276 F CA 0.208 58.114 58.000 -0.157 0.000 1.361 276 F CB -0.182 38.723 39.000 -0.157 0.000 1.063 276 F HN -0.175 nan 8.300 nan 0.000 0.550 277 L N -0.038 121.166 121.223 -0.032 0.000 2.354 277 L HA 0.302 4.642 4.340 -0.000 0.000 0.264 277 L C 0.135 177.075 176.870 0.117 0.000 1.008 277 L CA -0.941 53.857 54.840 -0.070 0.000 0.819 277 L CB 1.760 43.566 42.059 -0.422 0.000 1.339 277 L HN -0.096 nan 8.230 nan 0.000 0.420 278 D N 0.986 121.532 120.400 0.244 0.000 2.400 278 D HA 0.024 4.664 4.640 -0.000 0.000 0.243 278 D C 0.357 176.874 176.300 0.361 0.000 1.184 278 D CA -0.305 53.862 54.000 0.279 0.000 0.853 278 D CB -0.171 40.773 40.800 0.239 0.000 0.944 278 D HN 0.405 nan 8.370 nan 0.000 0.501 279 M N -1.385 118.493 119.600 0.464 0.000 2.248 279 M HA 0.356 4.836 4.480 -0.000 0.000 0.337 279 M C -0.700 175.825 176.300 0.375 0.000 1.121 279 M CA 0.104 55.707 55.300 0.506 0.000 1.155 279 M CB 0.848 33.843 32.600 0.658 0.000 1.514 279 M HN -0.265 nan 8.290 nan 0.000 0.452 280 T N 1.657 116.368 114.554 0.261 0.000 2.848 280 T HA 0.275 4.625 4.350 -0.000 0.000 0.285 280 T C -0.893 173.770 174.700 -0.061 0.000 0.995 280 T CA -0.666 61.483 62.100 0.082 0.000 0.970 280 T CB 1.650 70.529 68.868 0.018 0.000 0.976 280 T HN 0.768 nan 8.240 nan 0.000 0.441 281 E N 2.955 122.982 120.200 -0.290 0.000 2.259 281 E HA 0.285 4.635 4.350 -0.000 0.000 0.281 281 E C 0.532 176.882 176.600 -0.416 0.000 1.037 281 E CA -0.285 55.703 56.400 -0.687 0.000 0.854 281 E CB 0.411 29.642 29.700 -0.782 0.000 1.051 281 E HN 0.745 nan 8.360 nan 0.000 0.409 282 I N 1.007 121.339 120.570 -0.396 0.000 4.327 282 I HA 0.526 4.696 4.170 -0.000 0.000 0.331 282 I C 0.518 176.501 176.117 -0.223 0.000 1.348 282 I CA -0.352 60.798 61.300 -0.250 0.000 1.152 282 I CB 0.983 38.870 38.000 -0.189 0.000 1.151 282 I HN 0.489 nan 8.210 nan 0.000 0.410 283 G N 1.088 109.723 108.800 -0.275 0.000 2.427 283 G HA2 0.589 4.549 3.960 -0.000 0.000 0.306 283 G HA3 0.589 4.549 3.960 -0.000 0.000 0.306 283 G C -1.635 173.140 174.900 -0.209 0.000 1.280 283 G CA -0.995 43.985 45.100 -0.199 0.000 0.837 283 G HN 0.102 nan 8.290 nan 0.000 0.482 284 R N -1.405 119.012 120.500 -0.138 0.000 2.808 284 R HA 0.656 4.996 4.340 -0.000 0.000 0.272 284 R C -1.443 174.816 176.300 -0.068 0.000 0.995 284 R CA -0.847 55.186 56.100 -0.111 0.000 0.917 284 R CB 2.598 32.841 30.300 -0.095 0.000 1.217 284 R HN 0.317 nan 8.270 nan 0.000 0.471 285 V N 2.241 122.129 119.914 -0.043 0.000 2.350 285 V HA 0.294 4.414 4.120 -0.000 0.000 0.276 285 V C -0.171 175.912 176.094 -0.018 0.000 1.028 285 V CA -0.209 62.081 62.300 -0.017 0.000 0.860 285 V CB 1.097 32.925 31.823 0.008 0.000 0.990 285 V HN 0.708 nan 8.190 nan 0.000 0.453 286 E N 2.437 122.622 120.200 -0.026 0.000 2.393 286 E HA 0.460 4.810 4.350 -0.000 0.000 0.265 286 E C -0.806 175.778 176.600 -0.027 0.000 0.941 286 E CA -0.982 55.397 56.400 -0.035 0.000 0.801 286 E CB 2.280 31.939 29.700 -0.067 0.000 1.313 286 E HN 0.704 nan 8.360 nan 0.000 0.435 287 E N 0.012 120.194 120.200 -0.029 0.000 2.373 287 E HA 0.367 4.717 4.350 -0.000 0.000 0.267 287 E C 0.038 176.623 176.600 -0.025 0.000 1.032 287 E CA 0.636 57.025 56.400 -0.019 0.000 0.889 287 E CB 0.524 30.214 29.700 -0.016 0.000 0.984 287 E HN 0.667 nan 8.360 nan 0.000 0.425 288 G N 2.981 111.779 108.800 -0.003 0.000 2.265 288 G HA2 0.069 4.029 3.960 -0.000 0.000 0.246 288 G HA3 0.069 4.029 3.960 -0.000 0.000 0.246 288 G C -1.379 173.545 174.900 0.041 0.000 1.299 288 G CA -0.224 44.883 45.100 0.011 0.000 1.117 288 G HN 0.738 nan 8.290 nan 0.000 0.485 289 E N -1.096 119.155 120.200 0.086 0.000 2.392 289 E HA 0.751 5.101 4.350 -0.000 0.000 0.279 289 E C 0.154 176.853 176.600 0.165 0.000 0.964 289 E CA 0.647 57.103 56.400 0.093 0.000 0.777 289 E CB 1.248 30.980 29.700 0.054 0.000 1.249 289 E HN 2.576 nan 8.360 nan 0.000 0.449 290 G N -0.489 108.373 108.800 0.103 0.000 2.655 290 G HA2 0.180 4.140 3.960 -0.000 0.000 0.680 290 G HA3 0.180 4.140 3.960 -0.000 0.000 0.680 290 G C -1.210 173.757 174.900 0.113 0.000 1.302 290 G CA -0.536 44.599 45.100 0.059 0.000 0.872 290 G HN 1.030 nan 8.290 nan 0.000 0.540 291 V N 0.411 120.307 119.914 -0.031 0.000 2.495 291 V HA 0.789 4.909 4.120 -0.000 0.000 0.298 291 V C -0.487 175.545 176.094 -0.103 0.000 1.031 291 V CA -0.552 61.763 62.300 0.026 0.000 0.871 291 V CB 1.458 33.259 31.823 -0.036 0.000 0.988 291 V HN 0.680 nan 8.190 nan 0.000 0.432 292 F N 2.824 122.752 119.950 -0.037 0.000 2.546 292 F HA 0.735 5.262 4.527 -0.000 0.000 0.320 292 F C -0.076 175.697 175.800 -0.044 0.000 1.076 292 F CA -0.996 56.985 58.000 -0.031 0.000 0.928 292 F CB 2.238 41.221 39.000 -0.028 0.000 1.189 292 F HN 0.136 nan 8.300 nan 0.000 0.465 293 V N 2.181 122.167 119.914 0.119 0.000 2.409 293 V HA 0.285 4.404 4.120 -0.000 0.000 0.290 293 V C -0.991 175.140 176.094 0.062 0.000 1.017 293 V CA -1.057 61.271 62.300 0.048 0.000 0.841 293 V CB 1.169 32.986 31.823 -0.010 0.000 1.003 293 V HN 0.811 nan 8.190 nan 0.000 0.426 294 D N 4.388 124.815 120.400 0.045 0.000 2.772 294 D HA -0.183 4.457 4.640 -0.000 0.000 0.233 294 D C 1.296 177.632 176.300 0.060 0.000 1.143 294 D CA 2.035 56.056 54.000 0.034 0.000 0.700 294 D CB -1.198 39.616 40.800 0.024 0.000 1.076 294 D HN 1.332 nan 8.370 nan 0.000 0.430 295 G N -1.770 107.091 108.800 0.103 0.000 2.345 295 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 295 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 295 G C 0.421 175.486 174.900 0.276 0.000 1.058 295 G CA 0.422 45.601 45.100 0.132 0.000 0.632 295 G HN 0.424 nan 8.290 nan 0.000 0.508 296 K N 1.615 122.130 120.400 0.192 0.000 2.098 296 K HA 0.654 4.974 4.320 -0.000 0.000 0.257 296 K C 0.913 177.512 176.600 -0.001 0.000 0.999 296 K CA -0.557 55.809 56.287 0.132 0.000 0.924 296 K CB 0.708 33.241 32.500 0.056 0.000 1.028 296 K HN 0.153 nan 8.250 nan 0.000 0.466 297 K N 0.000 120.248 120.400 -0.254 0.000 2.780 297 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 297 K CA 0.000 55.911 56.287 -0.626 0.000 0.838 297 K CB 0.000 32.213 32.500 -0.478 0.000 1.064 297 K HN 0.000 nan 8.250 nan 0.000 0.543