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 3c9r_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 0.000 175.977 176.000 -0.038 0.000 1.003 -4 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 -4 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 -3 G N -0.402 108.346 108.800 -0.085 0.000 3.015 -3 G HA2 0.697 4.657 3.960 -0.000 0.000 0.281 -3 G HA3 0.697 4.657 3.960 -0.000 0.000 0.281 -3 G C -1.282 173.384 174.900 -0.390 0.000 1.386 -3 G CA -0.902 44.035 45.100 -0.272 0.000 0.959 -3 G HN 0.523 nan 8.290 nan 0.000 0.522 -2 S N -0.523 114.867 115.700 -0.517 0.000 2.456 -2 S HA 0.491 4.961 4.470 -0.000 0.000 0.316 -2 S C -0.851 173.408 174.600 -0.568 0.000 1.089 -2 S CA -0.384 57.583 58.200 -0.387 0.000 1.101 -2 S CB 0.749 63.830 63.200 -0.198 0.000 0.995 -2 S HN 0.406 nan 8.310 nan 0.000 0.468 -1 F N 1.089 121.038 119.950 -0.002 0.000 2.735 -1 F HA 0.148 4.675 4.527 -0.000 0.000 0.308 -1 F C 1.398 177.197 175.800 -0.001 0.000 1.112 -1 F CA -0.608 57.391 58.000 -0.002 0.000 1.235 -1 F CB 0.371 39.370 39.000 -0.001 0.000 1.027 -1 F HN 0.429 nan 8.300 nan 0.000 0.528 0 T N -1.114 113.498 114.554 0.097 0.000 2.897 0 T HA 0.307 4.657 4.350 -0.000 0.000 0.294 0 T C 0.096 174.823 174.700 0.044 0.000 1.004 0 T CA -0.691 61.449 62.100 0.066 0.000 1.106 0 T CB 1.643 70.531 68.868 0.033 0.000 0.949 0 T HN 0.180 nan 8.240 nan 0.000 0.520 1 M N 3.056 122.681 119.600 0.042 0.000 2.239 1 M HA 0.196 4.676 4.480 -0.000 0.000 0.348 1 M C 0.125 176.435 176.300 0.016 0.000 1.239 1 M CA -0.094 55.224 55.300 0.030 0.000 1.114 1 M CB 0.312 32.929 32.600 0.029 0.000 1.641 1 M HN 0.587 nan 8.290 nan 0.000 0.453 2 R N 3.956 124.462 120.500 0.010 0.000 2.828 2 R HA 0.391 4.731 4.340 -0.000 0.000 0.264 2 R C 0.834 177.134 176.300 0.001 0.000 1.022 2 R CA -0.636 55.465 56.100 0.001 0.000 1.021 2 R CB 0.666 30.963 30.300 -0.005 0.000 1.163 2 R HN 0.872 nan 8.270 nan 0.000 0.494 3 L N 1.097 122.317 121.223 -0.005 0.000 1.989 3 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 3 L C 2.528 179.393 176.870 -0.009 0.000 1.071 3 L CA 1.615 56.450 54.840 -0.008 0.000 0.749 3 L CB -0.558 41.492 42.059 -0.014 0.000 0.890 3 L HN 0.649 nan 8.230 nan 0.000 0.431 4 K N 0.557 120.950 120.400 -0.011 0.000 2.163 4 K HA -0.272 4.048 4.320 -0.000 0.000 0.210 4 K C 1.796 178.395 176.600 -0.003 0.000 1.048 4 K CA 2.260 58.541 56.287 -0.010 0.000 0.928 4 K CB 0.003 32.496 32.500 -0.011 0.000 0.716 4 K HN 0.453 nan 8.250 nan 0.000 0.459 5 E N -0.082 120.120 120.200 0.003 0.000 2.250 5 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 5 E C 1.750 178.358 176.600 0.014 0.000 0.986 5 E CA 0.456 56.862 56.400 0.010 0.000 0.849 5 E CB 0.020 29.728 29.700 0.014 0.000 0.797 5 E HN 0.161 nan 8.360 nan 0.000 0.482 6 L N 0.180 121.410 121.223 0.012 0.000 2.179 6 L HA 0.187 4.527 4.340 -0.000 0.000 0.208 6 L C 0.804 177.686 176.870 0.020 0.000 1.096 6 L CA 1.671 56.521 54.840 0.017 0.000 0.779 6 L CB -0.261 41.807 42.059 0.015 0.000 0.922 6 L HN 0.156 nan 8.230 nan 0.000 0.443 7 G N -0.455 108.348 108.800 0.004 0.000 2.733 7 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.686 7 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.686 7 G C 0.393 175.262 174.900 -0.051 0.000 1.373 7 G CA 0.122 45.218 45.100 -0.007 0.000 0.838 7 G HN 0.410 nan 8.290 nan 0.000 0.588 8 E N -0.087 120.022 120.200 -0.151 0.000 2.049 8 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 8 E C 2.119 178.546 176.600 -0.288 0.000 1.007 8 E CA 2.111 58.328 56.400 -0.304 0.000 0.809 8 E CB -0.174 29.180 29.700 -0.577 0.000 0.749 8 E HN 0.538 nan 8.360 nan 0.000 0.450 9 F N 0.087 120.072 119.950 0.059 0.000 2.325 9 F HA 0.106 4.633 4.527 -0.000 0.000 0.299 9 F C 2.341 178.159 175.800 0.031 0.000 1.090 9 F CA 1.004 59.036 58.000 0.053 0.000 1.392 9 F CB -0.742 38.287 39.000 0.048 0.000 1.053 9 F HN 0.138 nan 8.300 nan 0.000 0.521 10 G N -0.208 108.685 108.800 0.154 0.000 2.421 10 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 10 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 10 G C 1.760 176.700 174.900 0.067 0.000 1.143 10 G CA 0.278 45.436 45.100 0.097 0.000 0.784 10 G HN 0.351 nan 8.290 nan 0.000 0.541 11 L N 0.161 121.410 121.223 0.043 0.000 2.072 11 L HA 0.106 4.446 4.340 -0.000 0.000 0.205 11 L C 2.783 179.677 176.870 0.041 0.000 1.079 11 L CA 0.842 55.697 54.840 0.025 0.000 0.752 11 L CB -0.174 41.882 42.059 -0.004 0.000 0.906 11 L HN 0.194 nan 8.230 nan 0.000 0.436 12 I N -0.222 120.387 120.570 0.064 0.000 2.264 12 I HA -0.337 3.832 4.170 -0.000 0.000 0.248 12 I C 2.064 178.235 176.117 0.091 0.000 1.111 12 I CA 1.278 62.633 61.300 0.092 0.000 1.382 12 I CB -0.465 37.635 38.000 0.167 0.000 1.060 12 I HN 0.328 nan 8.210 nan 0.000 0.418 13 D N 0.815 121.273 120.400 0.097 0.000 2.144 13 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 13 D C 2.261 178.592 176.300 0.052 0.000 0.984 13 D CA 1.124 55.168 54.000 0.074 0.000 0.834 13 D CB -0.033 40.809 40.800 0.070 0.000 0.955 13 D HN 0.320 nan 8.370 nan 0.000 0.465 14 L N 0.714 121.965 121.223 0.046 0.000 2.056 14 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 14 L C 2.427 179.315 176.870 0.030 0.000 1.078 14 L CA 0.808 55.668 54.840 0.033 0.000 0.749 14 L CB -0.128 41.947 42.059 0.028 0.000 0.901 14 L HN -0.020 nan 8.230 nan 0.000 0.433 15 I N -0.065 120.524 120.570 0.032 0.000 2.208 15 I HA -0.361 3.809 4.170 -0.000 0.000 0.245 15 I C 2.610 178.744 176.117 0.029 0.000 1.097 15 I CA 1.430 62.746 61.300 0.027 0.000 1.363 15 I CB -0.328 37.688 38.000 0.028 0.000 1.051 15 I HN 0.291 nan 8.210 nan 0.000 0.413 16 K N 1.402 121.825 120.400 0.038 0.000 2.025 16 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 16 K C 2.275 178.892 176.600 0.029 0.000 1.049 16 K CA 1.449 57.758 56.287 0.037 0.000 0.933 16 K CB -0.033 32.496 32.500 0.048 0.000 0.714 16 K HN 0.100 nan 8.250 nan 0.000 0.438 17 K N -0.086 120.332 120.400 0.029 0.000 2.057 17 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 17 K C 1.814 178.426 176.600 0.019 0.000 1.049 17 K CA 1.915 58.217 56.287 0.024 0.000 0.931 17 K CB -0.066 32.448 32.500 0.024 0.000 0.714 17 K HN 0.167 nan 8.250 nan 0.000 0.440 18 T N 1.583 116.148 114.554 0.018 0.000 2.788 18 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 18 T C 1.632 176.339 174.700 0.012 0.000 1.044 18 T CA 1.064 63.172 62.100 0.014 0.000 1.139 18 T CB 0.002 68.877 68.868 0.013 0.000 0.867 18 T HN 0.180 nan 8.240 nan 0.000 0.454 19 L N 0.435 121.666 121.223 0.013 0.000 2.558 19 L HA 0.175 4.515 4.340 -0.000 0.000 0.225 19 L C 0.527 177.404 176.870 0.011 0.000 1.128 19 L CA 0.271 55.117 54.840 0.010 0.000 0.868 19 L CB -0.411 41.654 42.059 0.010 0.000 1.006 19 L HN 0.290 nan 8.230 nan 0.000 0.454 20 E N 0.158 120.367 120.200 0.014 0.000 2.360 20 E HA -0.218 4.132 4.350 -0.000 0.000 0.238 20 E C 0.235 176.844 176.600 0.015 0.000 1.186 20 E CA 0.356 56.765 56.400 0.015 0.000 0.719 20 E CB -1.374 28.333 29.700 0.012 0.000 1.236 20 E HN 0.347 nan 8.360 nan 0.000 0.386 21 S N -0.557 115.154 115.700 0.018 0.000 2.562 21 S HA 0.330 4.800 4.470 -0.000 0.000 0.275 21 S C 0.840 175.453 174.600 0.021 0.000 1.281 21 S CA -0.334 57.876 58.200 0.017 0.000 1.045 21 S CB 1.236 64.448 63.200 0.020 0.000 0.962 21 S HN 0.266 nan 8.310 nan 0.000 0.503 22 K N 2.327 122.737 120.400 0.016 0.000 2.365 22 K HA 0.145 4.465 4.320 -0.000 0.000 0.195 22 K C 1.664 178.275 176.600 0.018 0.000 1.079 22 K CA 0.801 57.100 56.287 0.020 0.000 0.979 22 K CB 0.118 32.628 32.500 0.016 0.000 0.929 22 K HN 0.574 nan 8.250 nan 0.000 0.523 23 V N -0.762 119.154 119.914 0.004 0.000 2.535 23 V HA 0.129 4.249 4.120 -0.000 0.000 0.246 23 V C 1.095 177.197 176.094 0.013 0.000 1.045 23 V CA 0.291 62.582 62.300 -0.015 0.000 1.058 23 V CB -0.498 31.296 31.823 -0.048 0.000 0.689 23 V HN 0.039 nan 8.190 nan 0.000 0.461 24 I N 2.088 122.677 120.570 0.030 0.000 2.880 24 I HA 0.350 4.520 4.170 -0.000 0.000 0.296 24 I C 1.447 177.612 176.117 0.080 0.000 1.220 24 I CA 1.649 62.983 61.300 0.056 0.000 1.435 24 I CB 0.342 38.376 38.000 0.056 0.000 1.339 24 I HN 0.540 nan 8.210 nan 0.000 0.583 25 G N 4.273 113.138 108.800 0.108 0.000 2.901 25 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.194 25 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.194 25 G C -0.056 174.936 174.900 0.153 0.000 1.020 25 G CA -0.496 44.680 45.100 0.127 0.000 0.787 25 G HN 0.550 nan 8.290 nan 0.000 0.477 26 D N 0.411 120.915 120.400 0.174 0.000 2.549 26 D HA 0.421 5.061 4.640 -0.000 0.000 0.270 26 D C 0.553 176.963 176.300 0.184 0.000 1.181 26 D CA -0.261 53.864 54.000 0.210 0.000 1.070 26 D CB 0.793 41.808 40.800 0.359 0.000 1.154 26 D HN 0.004 nan 8.370 nan 0.000 0.602 27 D N -0.838 119.670 120.400 0.180 0.000 2.218 27 D HA -0.060 4.580 4.640 -0.000 0.000 0.204 27 D C 0.792 177.179 176.300 0.146 0.000 0.976 27 D CA 1.279 55.366 54.000 0.145 0.000 0.853 27 D CB 0.185 41.056 40.800 0.118 0.000 0.939 27 D HN 0.364 nan 8.370 nan 0.000 0.481 28 T N -3.386 111.280 114.554 0.187 0.000 2.812 28 T HA 0.737 5.086 4.350 -0.000 0.000 0.294 28 T C -1.208 173.543 174.700 0.085 0.000 1.159 28 T CA -1.160 61.024 62.100 0.139 0.000 1.008 28 T CB 2.012 70.967 68.868 0.145 0.000 1.289 28 T HN -0.111 nan 8.240 nan 0.000 0.514 29 A N 2.757 125.589 122.820 0.019 0.000 2.277 29 A HA 0.718 5.038 4.320 -0.000 0.000 0.318 29 A C -2.675 174.815 177.584 -0.157 0.000 1.339 29 A CA -1.872 50.124 52.037 -0.069 0.000 0.875 29 A CB 0.309 19.306 19.000 -0.005 0.000 1.158 29 A HN 0.691 nan 8.150 nan 0.000 0.514 30 P HA 0.346 nan 4.420 nan 0.000 0.281 30 P C -0.429 176.748 177.300 -0.206 0.000 1.252 30 P CA 0.017 62.883 63.100 -0.391 0.000 0.778 30 P CB 1.426 32.570 31.700 -0.926 0.000 0.895 31 V N -0.084 119.779 119.914 -0.085 0.000 2.638 31 V HA 0.491 4.611 4.120 -0.000 0.000 0.306 31 V C -0.166 175.951 176.094 0.038 0.000 1.052 31 V CA -1.334 60.952 62.300 -0.023 0.000 0.885 31 V CB 1.662 33.486 31.823 0.001 0.000 0.999 31 V HN 0.296 nan 8.190 nan 0.000 0.424 32 E N 3.441 123.670 120.200 0.049 0.000 2.351 32 E HA 0.388 4.738 4.350 -0.000 0.000 0.266 32 E C -1.397 175.314 176.600 0.185 0.000 1.031 32 E CA 0.457 56.907 56.400 0.083 0.000 0.911 32 E CB 0.405 30.135 29.700 0.050 0.000 0.986 32 E HN 0.814 nan 8.360 nan 0.000 0.446 33 Y N 3.599 123.908 120.300 0.014 0.000 2.399 33 Y HA 0.186 4.736 4.550 -0.000 0.000 0.327 33 Y C -0.536 175.379 175.900 0.025 0.000 1.111 33 Y CA -1.058 57.056 58.100 0.023 0.000 1.047 33 Y CB 1.233 39.715 38.460 0.036 0.000 1.259 33 Y HN 0.718 nan 8.280 nan 0.000 0.434 34 C N 4.891 123.870 119.300 -0.535 0.000 3.899 34 C HA -0.256 4.204 4.460 -0.000 0.000 0.297 34 C C 1.224 176.129 174.990 -0.140 0.000 1.371 34 C CA 1.723 60.510 59.018 -0.385 0.000 2.088 34 C CB -2.726 24.750 27.740 -0.440 0.000 1.346 34 C HN 1.318 nan 8.230 nan 0.000 0.658 35 S N -1.310 114.335 115.700 -0.092 0.000 2.868 35 S HA -0.291 4.179 4.470 -0.000 0.000 0.270 35 S C 0.272 174.866 174.600 -0.010 0.000 1.300 35 S CA 2.213 60.389 58.200 -0.041 0.000 1.362 35 S CB -0.656 62.518 63.200 -0.043 0.000 1.685 35 S HN 1.078 nan 8.310 nan 0.000 0.682 36 K N 0.735 121.140 120.400 0.008 0.000 2.331 36 K HA 0.546 4.866 4.320 -0.000 0.000 0.238 36 K C -1.169 175.471 176.600 0.067 0.000 1.058 36 K CA -0.930 55.378 56.287 0.036 0.000 0.871 36 K CB 0.950 33.474 32.500 0.039 0.000 1.292 36 K HN 0.006 nan 8.250 nan 0.000 0.470 37 K N 1.883 122.324 120.400 0.068 0.000 2.339 37 K HA 0.319 4.639 4.320 -0.000 0.000 0.264 37 K C -1.158 175.484 176.600 0.071 0.000 0.986 37 K CA -0.834 55.495 56.287 0.070 0.000 0.866 37 K CB 1.239 33.779 32.500 0.066 0.000 1.103 37 K HN 0.184 nan 8.250 nan 0.000 0.441 38 L N 4.085 125.357 121.223 0.081 0.000 2.305 38 L HA 0.339 4.679 4.340 -0.000 0.000 0.281 38 L C -0.594 176.290 176.870 0.024 0.000 1.085 38 L CA -0.163 54.717 54.840 0.067 0.000 0.813 38 L CB 0.735 42.848 42.059 0.090 0.000 1.157 38 L HN 0.479 nan 8.230 nan 0.000 0.436 39 L N 5.708 126.939 121.223 0.014 0.000 2.287 39 L HA 0.501 4.841 4.340 -0.000 0.000 0.287 39 L C -0.682 176.190 176.870 0.003 0.000 1.022 39 L CA -0.457 54.390 54.840 0.011 0.000 0.814 39 L CB 1.091 43.175 42.059 0.042 0.000 1.217 39 L HN 0.379 nan 8.230 nan 0.000 0.420 40 L N 2.929 124.175 121.223 0.038 0.000 2.322 40 L HA 0.724 5.064 4.340 -0.000 0.000 0.281 40 L C -0.112 176.838 176.870 0.134 0.000 1.014 40 L CA -0.220 54.682 54.840 0.103 0.000 0.815 40 L CB 2.014 44.213 42.059 0.233 0.000 1.247 40 L HN 0.566 nan 8.230 nan 0.000 0.421 41 T N 0.619 115.259 114.554 0.144 0.000 2.821 41 T HA 0.560 4.910 4.350 -0.000 0.000 0.306 41 T C -1.312 173.511 174.700 0.204 0.000 1.313 41 T CA -0.251 61.937 62.100 0.147 0.000 1.012 41 T CB 2.333 71.245 68.868 0.074 0.000 1.298 41 T HN 0.687 nan 8.240 nan 0.000 0.502 42 T N 1.726 116.375 114.554 0.158 0.000 2.932 42 T HA 0.652 5.002 4.350 -0.000 0.000 0.318 42 T C -2.195 172.554 174.700 0.080 0.000 1.265 42 T CA -0.521 61.667 62.100 0.147 0.000 1.036 42 T CB 1.650 70.618 68.868 0.166 0.000 1.209 42 T HN 0.590 nan 8.240 nan 0.000 0.484 43 D N 1.102 121.532 120.400 0.050 0.000 2.596 43 D HA 0.695 5.335 4.640 -0.000 0.000 0.234 43 D C -1.104 175.188 176.300 -0.013 0.000 1.181 43 D CA -0.140 53.869 54.000 0.016 0.000 0.856 43 D CB 2.388 43.186 40.800 -0.002 0.000 1.498 43 D HN 0.431 nan 8.370 nan 0.000 0.446 44 V N 1.206 121.083 119.914 -0.062 0.000 2.823 44 V HA 0.547 4.667 4.120 -0.000 0.000 0.312 44 V C -0.604 175.314 176.094 -0.294 0.000 1.072 44 V CA -0.719 61.523 62.300 -0.095 0.000 0.937 44 V CB 2.164 33.967 31.823 -0.034 0.000 1.013 44 V HN 0.359 nan 8.190 nan 0.000 0.430 45 L N 3.831 124.963 121.223 -0.153 0.000 2.377 45 L HA 0.524 4.864 4.340 -0.000 0.000 0.270 45 L C -0.499 176.583 176.870 0.352 0.000 0.991 45 L CA -0.197 54.600 54.840 -0.071 0.000 0.851 45 L CB 1.471 43.578 42.059 0.081 0.000 1.218 45 L HN 0.671 nan 8.230 nan 0.000 0.420 46 N N 2.009 121.017 118.700 0.513 0.000 2.405 46 N HA 0.207 4.947 4.740 -0.000 0.000 0.299 46 N C -0.661 174.781 175.510 -0.112 0.000 1.075 46 N CA -0.736 52.493 53.050 0.299 0.000 0.884 46 N CB 1.866 40.477 38.487 0.206 0.000 1.194 46 N HN 0.517 nan 8.380 nan 0.000 0.491 47 E N 1.162 121.091 120.200 -0.453 0.000 2.415 47 E HA 0.106 4.456 4.350 -0.000 0.000 0.263 47 E C 0.776 177.057 176.600 -0.532 0.000 0.995 47 E CA 0.504 56.311 56.400 -0.987 0.000 0.915 47 E CB 0.173 29.533 29.700 -0.566 0.000 0.951 47 E HN 0.816 nan 8.360 nan 0.000 0.449 48 G N 2.456 110.926 108.800 -0.550 0.000 2.217 48 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.246 48 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.246 48 G C 0.608 175.352 174.900 -0.261 0.000 0.990 48 G CA 0.249 45.157 45.100 -0.320 0.000 0.627 48 G HN 0.490 nan 8.290 nan 0.000 0.522 49 V N -0.913 118.822 119.914 -0.298 0.000 2.948 49 V HA 0.238 4.358 4.120 -0.000 0.000 0.234 49 V C 1.787 177.655 176.094 -0.378 0.000 1.205 49 V CA 2.040 64.132 62.300 -0.347 0.000 1.234 49 V CB -0.025 31.525 31.823 -0.455 0.000 1.020 49 V HN 0.396 nan 8.190 nan 0.000 0.491 50 H N -0.148 118.922 119.070 0.000 0.000 2.639 50 H HA 0.460 5.016 4.556 -0.000 0.000 0.267 50 H C 0.029 175.550 175.328 0.322 0.000 0.958 50 H CA 0.398 56.561 56.048 0.190 0.000 1.221 50 H CB 0.525 30.456 29.762 0.281 0.000 1.446 50 H HN 0.510 nan 8.280 nan 0.000 0.512 51 F N -1.652 118.373 119.950 0.126 0.000 2.779 51 F HA 0.571 5.098 4.527 -0.000 0.000 0.316 51 F C -2.243 173.314 175.800 -0.405 0.000 1.164 51 F CA -1.626 56.338 58.000 -0.059 0.000 0.924 51 F CB 1.349 40.435 39.000 0.143 0.000 1.348 51 F HN -0.306 nan 8.300 nan 0.000 0.467 52 L N 2.131 122.777 121.223 -0.961 0.000 2.342 52 L HA 0.552 4.892 4.340 -0.000 0.000 0.271 52 L C 1.337 178.103 176.870 -0.173 0.000 1.008 52 L CA -1.062 53.385 54.840 -0.655 0.000 0.818 52 L CB 2.055 43.733 42.059 -0.635 0.000 1.296 52 L HN 0.899 nan 8.230 nan 0.000 0.427 53 R N 0.627 121.084 120.500 -0.071 0.000 2.261 53 R HA -0.156 4.184 4.340 -0.000 0.000 0.236 53 R C 1.755 178.179 176.300 0.207 0.000 1.141 53 R CA 1.704 57.858 56.100 0.090 0.000 1.001 53 R CB 0.122 30.367 30.300 -0.092 0.000 0.866 53 R HN 0.822 nan 8.270 nan 0.000 0.468 54 S N -1.005 114.778 115.700 0.138 0.000 2.562 54 S HA 0.010 4.480 4.470 -0.000 0.000 0.221 54 S C 0.211 175.038 174.600 0.377 0.000 0.975 54 S CA -0.354 57.978 58.200 0.220 0.000 0.918 54 S CB -0.055 63.245 63.200 0.165 0.000 0.772 54 S HN 0.095 nan 8.310 nan 0.000 0.531 55 Y N 2.135 122.582 120.300 0.245 0.000 2.397 55 Y HA 0.357 4.907 4.550 -0.000 0.000 0.335 55 Y C 1.014 177.010 175.900 0.160 0.000 1.213 55 Y CA -2.517 55.703 58.100 0.200 0.000 1.391 55 Y CB -0.113 38.495 38.460 0.247 0.000 1.293 55 Y HN 0.131 nan 8.280 nan 0.000 0.557 56 I N 6.152 126.856 120.570 0.223 0.000 2.845 56 I HA -0.134 4.036 4.170 -0.000 0.000 0.290 56 I C -1.409 174.736 176.117 0.046 0.000 1.202 56 I CA -0.785 60.572 61.300 0.096 0.000 1.406 56 I CB 0.081 38.091 38.000 0.018 0.000 1.383 56 I HN 0.465 nan 8.210 nan 0.000 0.549 57 P HA -0.227 nan 4.420 nan 0.000 0.215 57 P C 1.262 178.471 177.300 -0.152 0.000 1.157 57 P CA 1.301 64.223 63.100 -0.297 0.000 0.874 57 P CB 0.005 31.343 31.700 -0.604 0.000 0.790 58 E N 0.102 120.233 120.200 -0.115 0.000 2.160 58 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 58 E C 1.981 178.538 176.600 -0.071 0.000 0.991 58 E CA 1.764 58.102 56.400 -0.103 0.000 0.810 58 E CB -1.393 28.261 29.700 -0.077 0.000 0.742 58 E HN 0.220 nan 8.360 nan 0.000 0.466 59 A N 1.681 124.471 122.820 -0.049 0.000 1.930 59 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 59 A C 2.627 180.226 177.584 0.025 0.000 1.175 59 A CA 1.322 53.347 52.037 -0.021 0.000 0.627 59 A CB -0.639 18.330 19.000 -0.051 0.000 0.815 59 A HN 0.149 nan 8.150 nan 0.000 0.443 60 V N -0.076 119.841 119.914 0.006 0.000 2.515 60 V HA -0.156 3.964 4.120 -0.000 0.000 0.250 60 V C 2.736 178.814 176.094 -0.026 0.000 1.058 60 V CA 1.822 64.112 62.300 -0.016 0.000 1.064 60 V CB -1.278 30.471 31.823 -0.123 0.000 0.675 60 V HN 0.609 nan 8.190 nan 0.000 0.461 61 G N -1.145 107.540 108.800 -0.192 0.000 2.408 61 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 61 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 61 G C 1.485 176.132 174.900 -0.421 0.000 1.150 61 G CA 0.587 45.193 45.100 -0.822 0.000 0.776 61 G HN 0.611 nan 8.290 nan 0.000 0.542 62 W N 1.623 122.728 121.300 -0.324 0.000 2.409 62 W HA 0.037 4.697 4.660 -0.000 0.000 0.299 62 W C 2.231 178.649 176.519 -0.168 0.000 1.203 62 W CA 1.393 58.607 57.345 -0.218 0.000 1.298 62 W CB -0.141 29.205 29.460 -0.190 0.000 1.127 62 W HN 0.258 nan 8.180 nan 0.000 0.528 63 K N 0.777 121.204 120.400 0.045 0.000 2.097 63 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 63 K C 2.304 178.794 176.600 -0.183 0.000 1.050 63 K CA 1.744 57.996 56.287 -0.058 0.000 0.938 63 K CB -0.427 32.065 32.500 -0.013 0.000 0.718 63 K HN -0.001 nan 8.250 nan 0.000 0.442 64 A N 1.529 124.259 122.820 -0.150 0.000 1.892 64 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 64 A C 2.023 179.490 177.584 -0.196 0.000 1.188 64 A CA 1.598 53.561 52.037 -0.123 0.000 0.631 64 A CB -0.541 18.457 19.000 -0.003 0.000 0.822 64 A HN 0.301 nan 8.150 nan 0.000 0.447 65 I N -0.174 120.230 120.570 -0.277 0.000 2.233 65 I HA -0.127 4.043 4.170 -0.000 0.000 0.243 65 I C 2.606 178.478 176.117 -0.409 0.000 1.093 65 I CA 1.591 62.707 61.300 -0.306 0.000 1.380 65 I CB -1.635 36.175 38.000 -0.316 0.000 1.067 65 I HN 0.226 nan 8.210 nan 0.000 0.413 66 S N 1.407 116.822 115.700 -0.475 0.000 2.374 66 S HA -0.158 4.312 4.470 -0.000 0.000 0.227 66 S C 2.182 176.494 174.600 -0.479 0.000 1.037 66 S CA 1.838 59.731 58.200 -0.512 0.000 1.024 66 S CB -0.644 62.347 63.200 -0.348 0.000 0.861 66 S HN 0.497 nan 8.310 nan 0.000 0.456 67 V N 0.799 120.427 119.914 -0.477 0.000 2.626 67 V HA -0.064 4.056 4.120 -0.000 0.000 0.252 67 V C 1.792 177.724 176.094 -0.270 0.000 1.067 67 V CA 1.636 63.615 62.300 -0.534 0.000 1.081 67 V CB -0.688 30.806 31.823 -0.549 0.000 0.686 67 V HN 0.353 nan 8.190 nan 0.000 0.468 68 N N 0.654 119.210 118.700 -0.241 0.000 2.250 68 N HA -0.003 4.737 4.740 -0.000 0.000 0.181 68 N C 1.842 177.231 175.510 -0.202 0.000 1.017 68 N CA 1.524 54.476 53.050 -0.164 0.000 0.866 68 N CB 0.116 38.520 38.487 -0.138 0.000 0.985 68 N HN 0.465 nan 8.380 nan 0.000 0.429 69 V N 0.783 120.498 119.914 -0.332 0.000 2.515 69 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 69 V C 2.498 178.422 176.094 -0.284 0.000 1.058 69 V CA 1.434 63.496 62.300 -0.396 0.000 1.064 69 V CB -0.480 30.870 31.823 -0.789 0.000 0.675 69 V HN 0.298 nan 8.190 nan 0.000 0.461 70 S N -0.484 115.068 115.700 -0.247 0.000 2.382 70 S HA -0.231 4.239 4.470 -0.000 0.000 0.228 70 S C 1.789 176.373 174.600 -0.027 0.000 1.027 70 S CA 1.777 59.916 58.200 -0.101 0.000 0.991 70 S CB -0.377 62.807 63.200 -0.027 0.000 0.823 70 S HN 0.645 nan 8.310 nan 0.000 0.469 71 D N 0.619 121.005 120.400 -0.023 0.000 2.097 71 D HA -0.063 4.577 4.640 -0.000 0.000 0.195 71 D C 2.141 178.450 176.300 0.016 0.000 0.989 71 D CA 1.166 55.181 54.000 0.024 0.000 0.827 71 D CB -0.566 40.257 40.800 0.037 0.000 0.966 71 D HN 0.281 nan 8.370 nan 0.000 0.456 72 V N 1.845 121.743 119.914 -0.027 0.000 2.287 72 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 72 V C 2.500 178.584 176.094 -0.016 0.000 1.053 72 V CA 1.023 63.310 62.300 -0.022 0.000 1.027 72 V CB -0.274 31.500 31.823 -0.081 0.000 0.646 72 V HN 0.171 nan 8.190 nan 0.000 0.447 73 I N 0.637 121.182 120.570 -0.042 0.000 2.208 73 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 73 I C 2.645 178.757 176.117 -0.009 0.000 1.097 73 I CA 2.005 63.291 61.300 -0.024 0.000 1.363 73 I CB -1.692 36.294 38.000 -0.024 0.000 1.051 73 I HN 0.323 nan 8.210 nan 0.000 0.413 74 A N 0.637 123.458 122.820 0.001 0.000 2.019 74 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 74 A C 1.635 179.208 177.584 -0.019 0.000 1.164 74 A CA 1.447 53.488 52.037 0.006 0.000 0.644 74 A CB -0.547 18.474 19.000 0.035 0.000 0.805 74 A HN 0.467 nan 8.150 nan 0.000 0.449 75 N N -0.708 117.987 118.700 -0.008 0.000 2.279 75 N HA 0.274 5.014 4.740 -0.000 0.000 0.226 75 N C 0.817 176.291 175.510 -0.061 0.000 1.126 75 N CA 0.770 53.776 53.050 -0.075 0.000 0.846 75 N CB 0.440 38.990 38.487 0.105 0.000 1.050 75 N HN 0.554 nan 8.380 nan 0.000 0.502 76 G N -0.493 108.283 108.800 -0.041 0.000 2.160 76 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.244 76 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.244 76 G C 0.338 175.235 174.900 -0.006 0.000 1.022 76 G CA 0.161 45.242 45.100 -0.033 0.000 0.741 76 G HN 0.636 nan 8.290 nan 0.000 0.508 77 G N -1.398 107.404 108.800 0.003 0.000 2.788 77 G HA2 0.771 4.731 3.960 -0.000 0.000 0.293 77 G HA3 0.771 4.731 3.960 -0.000 0.000 0.293 77 G C -0.583 174.290 174.900 -0.046 0.000 1.305 77 G CA -1.174 43.920 45.100 -0.011 0.000 1.005 77 G HN 0.583 nan 8.290 nan 0.000 0.496 78 L N 1.456 122.633 121.223 -0.076 0.000 2.346 78 L HA 0.443 4.783 4.340 -0.000 0.000 0.274 78 L C -2.060 174.710 176.870 -0.167 0.000 1.007 78 L CA -2.009 52.766 54.840 -0.107 0.000 0.818 78 L CB 2.821 44.816 42.059 -0.107 0.000 1.284 78 L HN 0.331 nan 8.230 nan 0.000 0.424 79 P HA 0.150 nan 4.420 nan 0.000 0.271 79 P C -0.841 176.253 177.300 -0.344 0.000 1.216 79 P CA -0.295 62.660 63.100 -0.241 0.000 0.771 79 P CB 1.923 33.495 31.700 -0.214 0.000 0.864 80 K N 1.940 122.031 120.400 -0.514 0.000 2.363 80 K HA 0.211 4.531 4.320 -0.000 0.000 0.215 80 K C 0.349 176.398 176.600 -0.917 0.000 1.179 80 K CA 1.015 56.721 56.287 -0.967 0.000 0.856 80 K CB 0.358 31.820 32.500 -1.730 0.000 1.371 80 K HN 0.581 nan 8.250 nan 0.000 0.455 81 W N 0.363 121.594 121.300 -0.116 0.000 2.950 81 W HA 0.681 5.341 4.660 -0.000 0.000 0.340 81 W C -0.799 175.609 176.519 -0.186 0.000 1.139 81 W CA -1.117 56.157 57.345 -0.118 0.000 1.188 81 W CB 1.400 30.802 29.460 -0.098 0.000 1.426 81 W HN 0.001 nan 8.180 nan 0.000 0.531 82 A N 2.207 125.087 122.820 0.099 0.000 2.539 82 A HA 0.898 5.218 4.320 -0.000 0.000 0.296 82 A C -1.816 175.822 177.584 0.089 0.000 1.073 82 A CA -0.760 51.275 52.037 -0.003 0.000 0.700 82 A CB 1.739 20.721 19.000 -0.031 0.000 1.296 82 A HN 0.599 nan 8.150 nan 0.000 0.405 83 L N 1.539 122.844 121.223 0.136 0.000 2.362 83 L HA 0.620 4.960 4.340 -0.000 0.000 0.271 83 L C -0.962 176.029 176.870 0.201 0.000 1.002 83 L CA -0.481 54.483 54.840 0.207 0.000 0.818 83 L CB 1.978 44.221 42.059 0.307 0.000 1.298 83 L HN 0.602 nan 8.230 nan 0.000 0.420 84 I N 1.665 122.357 120.570 0.202 0.000 2.410 84 I HA 0.212 4.382 4.170 -0.000 0.000 0.286 84 I C -0.198 176.024 176.117 0.176 0.000 1.009 84 I CA -0.191 61.229 61.300 0.200 0.000 1.111 84 I CB 2.035 40.194 38.000 0.265 0.000 1.262 84 I HN 0.472 nan 8.210 nan 0.000 0.443 85 S N 7.696 123.471 115.700 0.124 0.000 2.422 85 S HA 0.602 5.072 4.470 -0.000 0.000 0.298 85 S C -0.608 174.028 174.600 0.060 0.000 1.118 85 S CA -0.512 57.740 58.200 0.087 0.000 1.083 85 S CB 0.254 63.489 63.200 0.059 0.000 0.971 85 S HN 0.416 nan 8.310 nan 0.000 0.478 86 L N 5.439 126.697 121.223 0.058 0.000 2.296 86 L HA 0.483 4.823 4.340 -0.000 0.000 0.286 86 L C 0.108 176.986 176.870 0.014 0.000 1.023 86 L CA -0.519 54.331 54.840 0.016 0.000 0.812 86 L CB 1.480 43.551 42.059 0.020 0.000 1.223 86 L HN 0.629 nan 8.230 nan 0.000 0.421 87 N N 4.733 123.434 118.700 0.002 0.000 2.439 87 N HA 0.559 5.298 4.740 -0.000 0.000 0.249 87 N C -1.227 174.280 175.510 -0.006 0.000 1.003 87 N CA -0.434 52.618 53.050 0.003 0.000 0.942 87 N CB 1.101 39.591 38.487 0.006 0.000 1.115 87 N HN 0.344 nan 8.380 nan 0.000 0.505 88 L N 3.327 124.547 121.223 -0.005 0.000 2.381 88 L HA 0.596 4.936 4.340 -0.000 0.000 0.268 88 L C -2.522 174.337 176.870 -0.018 0.000 0.997 88 L CA -2.191 52.641 54.840 -0.014 0.000 0.818 88 L CB 2.278 44.338 42.059 0.002 0.000 1.310 88 L HN 0.236 nan 8.230 nan 0.000 0.416 89 P HA 0.117 nan 4.420 nan 0.000 0.286 89 P C 0.055 177.341 177.300 -0.024 0.000 1.269 89 P CA -0.517 62.562 63.100 -0.035 0.000 0.787 89 P CB 0.743 32.409 31.700 -0.057 0.000 0.920 90 E N 2.884 123.076 120.200 -0.015 0.000 2.265 90 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 90 E C 0.634 177.230 176.600 -0.006 0.000 0.996 90 E CA 1.126 57.523 56.400 -0.005 0.000 0.832 90 E CB -0.485 29.213 29.700 -0.003 0.000 0.756 90 E HN 0.477 nan 8.360 nan 0.000 0.491 91 D N 1.070 121.460 120.400 -0.016 0.000 2.363 91 D HA -0.088 4.552 4.640 -0.000 0.000 0.220 91 D C 0.856 177.144 176.300 -0.019 0.000 0.994 91 D CA -0.097 53.894 54.000 -0.015 0.000 0.890 91 D CB -0.130 40.657 40.800 -0.022 0.000 0.906 91 D HN 0.187 nan 8.370 nan 0.000 0.530 92 L N 1.895 123.100 121.223 -0.029 0.000 2.483 92 L HA 0.090 4.430 4.340 -0.000 0.000 0.276 92 L C -0.193 176.686 176.870 0.016 0.000 1.213 92 L CA -0.089 54.727 54.840 -0.040 0.000 0.843 92 L CB 0.553 42.568 42.059 -0.074 0.000 1.107 92 L HN -0.220 nan 8.230 nan 0.000 0.487 93 E N 2.445 122.669 120.200 0.041 0.000 2.344 93 E HA 0.063 4.413 4.350 -0.000 0.000 0.270 93 E C 1.147 177.826 176.600 0.132 0.000 1.021 93 E CA 0.510 56.962 56.400 0.088 0.000 0.887 93 E CB 0.907 30.674 29.700 0.112 0.000 0.997 93 E HN 0.523 nan 8.360 nan 0.000 0.429 94 V N 1.220 121.197 119.914 0.105 0.000 2.469 94 V HA -0.286 3.834 4.120 -0.000 0.000 0.251 94 V C 1.795 177.974 176.094 0.141 0.000 1.064 94 V CA 2.017 64.385 62.300 0.114 0.000 1.066 94 V CB -0.779 31.092 31.823 0.081 0.000 0.667 94 V HN 0.675 nan 8.190 nan 0.000 0.461 95 S N -0.320 115.461 115.700 0.134 0.000 2.382 95 S HA -0.273 4.197 4.470 -0.000 0.000 0.228 95 S C 1.985 176.679 174.600 0.157 0.000 1.027 95 S CA 1.501 59.776 58.200 0.125 0.000 0.991 95 S CB -1.145 62.117 63.200 0.103 0.000 0.823 95 S HN 0.764 nan 8.310 nan 0.000 0.469 96 Y N 2.475 122.827 120.300 0.087 0.000 2.128 96 Y HA -0.151 4.399 4.550 -0.000 0.000 0.284 96 Y C 2.360 178.342 175.900 0.136 0.000 1.154 96 Y CA 1.872 60.031 58.100 0.099 0.000 1.149 96 Y CB -0.529 37.976 38.460 0.075 0.000 0.976 96 Y HN 0.151 nan 8.280 nan 0.000 0.505 97 V N 0.614 120.728 119.914 0.333 0.000 2.343 97 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 97 V C 2.313 178.605 176.094 0.330 0.000 1.051 97 V CA 2.267 64.757 62.300 0.316 0.000 1.036 97 V CB -0.755 31.235 31.823 0.279 0.000 0.654 97 V HN 0.514 nan 8.190 nan 0.000 0.451 98 E N 0.273 120.608 120.200 0.225 0.000 2.077 98 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 98 E C 2.427 179.119 176.600 0.153 0.000 0.989 98 E CA 1.256 57.771 56.400 0.191 0.000 0.800 98 E CB -0.065 29.705 29.700 0.117 0.000 0.746 98 E HN 0.521 nan 8.360 nan 0.000 0.452 99 R N -0.501 120.046 120.500 0.079 0.000 2.092 99 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 99 R C 2.323 178.606 176.300 -0.028 0.000 1.119 99 R CA 1.272 57.374 56.100 0.004 0.000 0.970 99 R CB -0.426 29.843 30.300 -0.050 0.000 0.864 99 R HN 0.263 nan 8.270 nan 0.000 0.440 100 F N 0.397 120.230 119.950 -0.195 0.000 2.102 100 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 100 F C 1.613 177.291 175.800 -0.204 0.000 1.105 100 F CA 1.432 59.270 58.000 -0.270 0.000 1.239 100 F CB -0.339 38.462 39.000 -0.332 0.000 0.991 100 F HN -0.081 nan 8.300 nan 0.000 0.474 101 Y N 0.200 120.480 120.300 -0.033 0.000 2.509 101 Y HA -0.080 4.470 4.550 -0.000 0.000 0.293 101 Y C 2.285 178.115 175.900 -0.117 0.000 1.133 101 Y CA 1.061 59.095 58.100 -0.111 0.000 1.283 101 Y CB -0.450 38.045 38.460 0.059 0.000 1.001 101 Y HN 0.142 nan 8.280 nan 0.000 0.555 102 I N -1.257 119.333 120.570 0.034 0.000 2.286 102 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 102 I C 2.562 178.665 176.117 -0.025 0.000 1.104 102 I CA 1.399 62.710 61.300 0.018 0.000 1.397 102 I CB -0.653 37.355 38.000 0.013 0.000 1.072 102 I HN 0.241 nan 8.210 nan 0.000 0.417 103 G N 0.061 108.802 108.800 -0.097 0.000 2.422 103 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 103 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 103 G C 1.699 176.541 174.900 -0.096 0.000 1.140 103 G CA 0.492 45.561 45.100 -0.051 0.000 0.775 103 G HN 0.218 nan 8.290 nan 0.000 0.545 104 V N 0.568 120.288 119.914 -0.325 0.000 2.358 104 V HA -0.130 3.990 4.120 -0.000 0.000 0.246 104 V C 2.716 178.740 176.094 -0.116 0.000 1.047 104 V CA 2.159 64.251 62.300 -0.346 0.000 1.035 104 V CB -0.263 31.234 31.823 -0.543 0.000 0.658 104 V HN 0.384 nan 8.190 nan 0.000 0.452 105 K N -0.008 120.377 120.400 -0.025 0.000 2.026 105 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 105 K C 2.404 179.032 176.600 0.046 0.000 1.048 105 K CA 1.614 57.921 56.287 0.033 0.000 0.929 105 K CB -0.112 32.421 32.500 0.055 0.000 0.713 105 K HN 0.372 nan 8.250 nan 0.000 0.439 106 R N -0.010 120.541 120.500 0.086 0.000 2.083 106 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 106 R C 2.446 178.860 176.300 0.189 0.000 1.137 106 R CA 1.406 57.618 56.100 0.186 0.000 0.951 106 R CB -0.467 29.991 30.300 0.264 0.000 0.851 106 R HN 0.241 nan 8.270 nan 0.000 0.434 107 A N 0.770 123.575 122.820 -0.025 0.000 1.883 107 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 107 A C 2.426 179.926 177.584 -0.141 0.000 1.186 107 A CA 1.692 53.371 52.037 -0.597 0.000 0.624 107 A CB -0.985 17.560 19.000 -0.759 0.000 0.822 107 A HN 0.494 nan 8.150 nan 0.000 0.444 108 C N -0.568 118.707 119.300 -0.041 0.000 2.425 108 C HA -0.084 4.376 4.460 -0.000 0.000 0.277 108 C C 2.614 177.626 174.990 0.038 0.000 1.280 108 C CA 1.199 60.230 59.018 0.021 0.000 1.744 108 C CB -1.314 26.434 27.740 0.012 0.000 1.989 108 C HN 0.688 nan 8.230 nan 0.000 0.491 109 E N -0.491 119.738 120.200 0.049 0.000 2.152 109 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 109 E C 1.777 178.406 176.600 0.047 0.000 0.983 109 E CA 0.905 57.335 56.400 0.049 0.000 0.818 109 E CB -0.221 29.519 29.700 0.067 0.000 0.758 109 E HN 0.749 nan 8.360 nan 0.000 0.467 110 F N 0.373 120.251 119.950 -0.121 0.000 2.128 110 F HA -0.165 4.362 4.527 -0.000 0.000 0.295 110 F C 1.452 177.101 175.800 -0.251 0.000 1.100 110 F CA 1.253 59.125 58.000 -0.214 0.000 1.260 110 F CB -0.024 38.778 39.000 -0.329 0.000 1.009 110 F HN -0.069 nan 8.300 nan 0.000 0.476 111 Y N 0.410 120.709 120.300 -0.002 0.000 2.490 111 Y HA 0.163 4.713 4.550 -0.000 0.000 0.281 111 Y C 0.783 176.592 175.900 -0.152 0.000 1.174 111 Y CA -0.036 57.991 58.100 -0.121 0.000 1.295 111 Y CB -0.540 37.879 38.460 -0.069 0.000 1.062 111 Y HN -0.038 nan 8.280 nan 0.000 0.522 112 K N -1.089 119.304 120.400 -0.013 0.000 3.129 112 K HA -0.194 4.126 4.320 -0.000 0.000 0.273 112 K C -0.281 176.279 176.600 -0.067 0.000 1.123 112 K CA 0.757 57.014 56.287 -0.050 0.000 0.800 112 K CB -2.284 30.166 32.500 -0.083 0.000 1.238 112 K HN 0.527 nan 8.250 nan 0.000 0.492 113 C N -2.443 116.832 119.300 -0.043 0.000 2.710 113 C HA 0.845 5.305 4.460 -0.000 0.000 0.367 113 C C -0.121 174.848 174.990 -0.034 0.000 1.315 113 C CA -0.895 58.065 59.018 -0.097 0.000 1.764 113 C CB 2.098 29.768 27.740 -0.116 0.000 2.182 113 C HN 0.484 nan 8.230 nan 0.000 0.491 114 E N -0.171 120.025 120.200 -0.007 0.000 2.308 114 E HA 0.542 4.892 4.350 -0.000 0.000 0.275 114 E C -1.811 174.856 176.600 0.112 0.000 0.890 114 E CA -0.488 55.957 56.400 0.075 0.000 0.754 114 E CB 2.419 32.200 29.700 0.135 0.000 1.207 114 E HN 0.643 nan 8.360 nan 0.000 0.426 115 V N 4.997 124.971 119.914 0.100 0.000 2.368 115 V HA 0.075 4.195 4.120 -0.000 0.000 0.266 115 V C 1.004 177.168 176.094 0.118 0.000 1.045 115 V CA -0.059 62.312 62.300 0.119 0.000 0.899 115 V CB 0.989 32.902 31.823 0.151 0.000 1.006 115 V HN 0.633 nan 8.190 nan 0.000 0.470 116 V N 2.420 122.405 119.914 0.118 0.000 3.621 116 V HA 0.788 4.908 4.120 -0.000 0.000 0.285 116 V C 0.685 176.811 176.094 0.053 0.000 1.346 116 V CA 0.745 63.090 62.300 0.075 0.000 1.104 116 V CB -0.215 31.634 31.823 0.043 0.000 0.913 116 V HN 0.925 nan 8.190 nan 0.000 0.432 117 G N -1.853 106.996 108.800 0.082 0.000 2.320 117 G HA2 0.656 4.616 3.960 -0.000 0.000 0.296 117 G HA3 0.656 4.616 3.960 -0.000 0.000 0.296 117 G C -0.477 174.492 174.900 0.114 0.000 1.306 117 G CA 0.277 45.420 45.100 0.073 0.000 0.836 117 G HN 1.244 nan 8.290 nan 0.000 0.517 118 G N -0.888 107.971 108.800 0.099 0.000 2.392 118 G HA2 0.550 4.510 3.960 -0.000 0.000 0.260 118 G HA3 0.550 4.510 3.960 -0.000 0.000 0.260 118 G C -1.749 173.203 174.900 0.087 0.000 1.226 118 G CA 0.265 45.438 45.100 0.122 0.000 0.913 118 G HN 1.105 nan 8.290 nan 0.000 0.483 119 N N -0.745 118.011 118.700 0.093 0.000 2.494 119 N HA 0.555 5.295 4.740 -0.000 0.000 0.270 119 N C -1.779 173.771 175.510 0.067 0.000 1.285 119 N CA -0.609 52.479 53.050 0.063 0.000 0.812 119 N CB 2.121 40.634 38.487 0.044 0.000 1.557 119 N HN 0.347 nan 8.380 nan 0.000 0.487 120 I N 1.803 122.401 120.570 0.047 0.000 2.447 120 I HA 0.365 4.535 4.170 -0.000 0.000 0.287 120 I C -0.406 175.727 176.117 0.027 0.000 1.023 120 I CA -0.377 60.949 61.300 0.044 0.000 1.083 120 I CB 1.140 39.166 38.000 0.042 0.000 1.245 120 I HN 0.350 nan 8.210 nan 0.000 0.434 121 S N 4.846 120.559 115.700 0.021 0.000 2.569 121 S HA 0.460 4.930 4.470 -0.000 0.000 0.280 121 S C -0.418 174.186 174.600 0.007 0.000 1.111 121 S CA -0.796 57.411 58.200 0.012 0.000 0.887 121 S CB 2.971 66.176 63.200 0.008 0.000 1.095 121 S HN 0.495 nan 8.310 nan 0.000 0.476 122 K N 1.601 122.003 120.400 0.002 0.000 2.249 122 K HA 0.566 4.886 4.320 -0.000 0.000 0.280 122 K C -0.461 176.135 176.600 -0.007 0.000 1.033 122 K CA -0.055 56.230 56.287 -0.002 0.000 0.946 122 K CB 0.484 32.982 32.500 -0.003 0.000 1.005 122 K HN 0.776 nan 8.250 nan 0.000 0.469 123 S N 1.770 117.463 115.700 -0.012 0.000 2.611 123 S HA 0.221 4.691 4.470 -0.000 0.000 0.268 123 S C 0.187 174.772 174.600 -0.025 0.000 1.156 123 S CA -0.931 57.260 58.200 -0.016 0.000 0.817 123 S CB 1.199 64.391 63.200 -0.014 0.000 1.122 123 S HN 0.581 nan 8.310 nan 0.000 0.466 124 E N 1.273 121.456 120.200 -0.028 0.000 2.028 124 E HA 0.108 4.458 4.350 -0.000 0.000 0.191 124 E C 0.161 176.731 176.600 -0.049 0.000 0.988 124 E CA 1.249 57.627 56.400 -0.037 0.000 0.799 124 E CB -0.192 29.486 29.700 -0.037 0.000 0.755 124 E HN 0.577 nan 8.360 nan 0.000 0.447 125 K N 0.354 120.723 120.400 -0.051 0.000 2.238 125 K HA 0.457 4.777 4.320 -0.000 0.000 0.239 125 K C 0.060 176.633 176.600 -0.045 0.000 0.987 125 K CA -0.800 55.447 56.287 -0.067 0.000 0.857 125 K CB 1.880 34.327 32.500 -0.088 0.000 1.154 125 K HN -0.103 nan 8.250 nan 0.000 0.439 126 I N 1.552 122.097 120.570 -0.041 0.000 2.598 126 I HA 0.067 4.237 4.170 -0.000 0.000 0.284 126 I C 0.641 176.813 176.117 0.091 0.000 1.140 126 I CA 0.322 61.640 61.300 0.030 0.000 1.420 126 I CB 0.508 38.575 38.000 0.112 0.000 1.387 126 I HN 0.587 nan 8.210 nan 0.000 0.553 127 G N 7.523 116.360 108.800 0.061 0.000 2.609 127 G HA2 0.713 4.673 3.960 -0.000 0.000 0.308 127 G HA3 0.713 4.673 3.960 -0.000 0.000 0.308 127 G C -0.822 174.102 174.900 0.041 0.000 1.369 127 G CA -0.446 44.697 45.100 0.073 0.000 0.958 127 G HN 0.511 nan 8.290 nan 0.000 0.499 128 I N 1.690 122.297 120.570 0.061 0.000 2.382 128 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 128 I C -0.225 175.906 176.117 0.024 0.000 1.002 128 I CA -0.536 60.762 61.300 -0.003 0.000 1.135 128 I CB 2.086 40.049 38.000 -0.062 0.000 1.288 128 I HN 0.251 nan 8.210 nan 0.000 0.448 129 S N 5.565 121.286 115.700 0.034 0.000 2.640 129 S HA 0.440 4.910 4.470 -0.000 0.000 0.320 129 S C -0.532 174.114 174.600 0.078 0.000 1.097 129 S CA -0.595 57.633 58.200 0.045 0.000 1.092 129 S CB 1.965 65.189 63.200 0.041 0.000 0.988 129 S HN 0.452 nan 8.310 nan 0.000 0.470 130 V N 4.960 124.921 119.914 0.078 0.000 2.459 130 V HA 0.770 4.890 4.120 -0.000 0.000 0.295 130 V C -1.295 174.900 176.094 0.169 0.000 1.029 130 V CA -0.830 61.535 62.300 0.108 0.000 0.874 130 V CB 1.198 33.051 31.823 0.050 0.000 0.985 130 V HN 0.714 nan 8.190 nan 0.000 0.438 131 F N 7.904 127.866 119.950 0.020 0.000 2.411 131 F HA 0.790 5.317 4.527 -0.000 0.000 0.352 131 F C -1.018 174.798 175.800 0.028 0.000 1.123 131 F CA -1.276 56.737 58.000 0.022 0.000 1.044 131 F CB 1.588 40.605 39.000 0.029 0.000 1.135 131 F HN 0.624 nan 8.300 nan 0.000 0.461 132 L N 6.954 127.968 121.223 -0.350 0.000 2.365 132 L HA 0.756 5.096 4.340 -0.000 0.000 0.273 132 L C -1.640 174.912 176.870 -0.530 0.000 1.000 132 L CA -0.731 53.864 54.840 -0.407 0.000 0.819 132 L CB 2.058 43.993 42.059 -0.206 0.000 1.284 132 L HN 0.397 nan 8.230 nan 0.000 0.418 133 V N 4.697 124.364 119.914 -0.413 0.000 2.407 133 V HA 0.855 4.975 4.120 -0.000 0.000 0.291 133 V C 0.447 176.422 176.094 -0.199 0.000 1.018 133 V CA -0.093 62.058 62.300 -0.248 0.000 0.842 133 V CB 1.031 32.820 31.823 -0.058 0.000 0.996 133 V HN 0.950 nan 8.190 nan 0.000 0.426 134 G N 3.782 112.488 108.800 -0.156 0.000 2.735 134 G HA2 0.836 4.796 3.960 -0.000 0.000 0.301 134 G HA3 0.836 4.796 3.960 -0.000 0.000 0.301 134 G C -1.014 173.816 174.900 -0.115 0.000 1.279 134 G CA -0.572 44.421 45.100 -0.178 0.000 1.019 134 G HN 0.756 nan 8.290 nan 0.000 0.497 135 E N -1.738 118.393 120.200 -0.116 0.000 2.343 135 E HA 0.687 5.037 4.350 -0.000 0.000 0.270 135 E C -1.476 175.109 176.600 -0.025 0.000 0.895 135 E CA -0.880 55.490 56.400 -0.050 0.000 0.767 135 E CB 2.530 32.191 29.700 -0.064 0.000 1.248 135 E HN 0.446 nan 8.360 nan 0.000 0.440 136 T N 0.379 114.942 114.554 0.015 0.000 2.932 136 T HA 0.176 4.526 4.350 -0.000 0.000 0.318 136 T C -0.560 174.157 174.700 0.029 0.000 1.265 136 T CA -0.473 61.641 62.100 0.023 0.000 1.036 136 T CB 1.844 70.749 68.868 0.061 0.000 1.209 136 T HN 0.629 nan 8.240 nan 0.000 0.484 137 E N 1.871 122.076 120.200 0.008 0.000 2.479 137 E HA 0.245 4.595 4.350 -0.000 0.000 0.193 137 E C 0.455 177.062 176.600 0.011 0.000 1.049 137 E CA 0.247 56.649 56.400 0.003 0.000 0.870 137 E CB 0.312 29.999 29.700 -0.020 0.000 0.944 137 E HN 0.423 nan 8.360 nan 0.000 0.492 138 R N 0.257 120.774 120.500 0.027 0.000 2.983 138 R HA 0.080 4.420 4.340 -0.000 0.000 0.290 138 R C -1.494 174.852 176.300 0.077 0.000 1.327 138 R CA -0.556 55.567 56.100 0.039 0.000 1.062 138 R CB -0.351 29.934 30.300 -0.024 0.000 1.307 138 R HN 0.045 nan 8.270 nan 0.000 0.389 139 F N 4.454 124.400 119.950 -0.007 0.000 2.518 139 F HA 0.280 4.807 4.527 -0.000 0.000 0.359 139 F C -0.564 175.241 175.800 0.009 0.000 1.118 139 F CA 0.405 58.407 58.000 0.004 0.000 1.287 139 F CB 0.956 39.965 39.000 0.015 0.000 1.132 139 F HN 0.126 nan 8.300 nan 0.000 0.587 140 V N 7.264 126.602 119.914 -0.960 0.000 2.380 140 V HA 0.406 4.526 4.120 -0.000 0.000 0.272 140 V C 0.574 176.079 176.094 -0.982 0.000 1.011 140 V CA -0.278 61.586 62.300 -0.726 0.000 0.826 140 V CB 0.278 31.912 31.823 -0.316 0.000 1.040 140 V HN 1.089 nan 8.190 nan 0.000 0.441 141 G N 3.255 111.429 108.800 -1.043 0.000 2.504 141 G HA2 0.306 4.266 3.960 -0.000 0.000 0.257 141 G HA3 0.306 4.266 3.960 -0.000 0.000 0.257 141 G C 0.490 175.317 174.900 -0.122 0.000 1.451 141 G CA -0.566 44.264 45.100 -0.450 0.000 1.059 141 G HN 0.619 nan 8.290 nan 0.000 0.550 142 R N -0.238 120.273 120.500 0.019 0.000 2.427 142 R HA 0.148 4.488 4.340 -0.000 0.000 0.262 142 R C 0.322 176.651 176.300 0.049 0.000 0.943 142 R CA 0.513 56.638 56.100 0.042 0.000 1.081 142 R CB 0.404 30.747 30.300 0.071 0.000 1.166 142 R HN 0.572 nan 8.270 nan 0.000 0.534 143 D N -1.286 119.144 120.400 0.050 0.000 2.449 143 D HA 0.003 4.643 4.640 -0.000 0.000 0.210 143 D C 1.370 177.697 176.300 0.045 0.000 1.094 143 D CA 0.067 54.099 54.000 0.053 0.000 0.846 143 D CB -0.102 40.739 40.800 0.069 0.000 1.003 143 D HN 0.096 nan 8.370 nan 0.000 0.504 144 G N 0.208 109.029 108.800 0.035 0.000 3.124 144 G HA2 0.305 4.265 3.960 -0.000 0.000 0.212 144 G HA3 0.305 4.265 3.960 -0.000 0.000 0.212 144 G C 0.614 175.544 174.900 0.050 0.000 1.181 144 G CA 0.075 45.198 45.100 0.038 0.000 0.803 144 G HN 0.470 nan 8.290 nan 0.000 0.529 145 A N 0.752 123.603 122.820 0.051 0.000 2.492 145 A HA 0.549 4.869 4.320 -0.000 0.000 0.254 145 A C 0.612 178.228 177.584 0.053 0.000 1.091 145 A CA -0.111 51.962 52.037 0.058 0.000 0.768 145 A CB 0.262 19.291 19.000 0.049 0.000 1.028 145 A HN 0.452 nan 8.150 nan 0.000 0.498 146 R N 1.475 122.014 120.500 0.064 0.000 2.598 146 R HA 0.515 4.855 4.340 -0.000 0.000 0.279 146 R C -0.860 175.469 176.300 0.047 0.000 0.984 146 R CA -0.913 55.220 56.100 0.055 0.000 0.999 146 R CB 0.836 31.174 30.300 0.065 0.000 1.114 146 R HN 0.597 nan 8.270 nan 0.000 0.493 147 L N 0.938 122.182 121.223 0.035 0.000 2.461 147 L HA 0.133 4.473 4.340 -0.000 0.000 0.272 147 L C 1.632 178.520 176.870 0.029 0.000 1.197 147 L CA 1.527 56.381 54.840 0.023 0.000 0.836 147 L CB 0.526 42.593 42.059 0.013 0.000 1.105 147 L HN 0.986 nan 8.230 nan 0.000 0.477 148 G N 0.301 109.112 108.800 0.018 0.000 2.267 148 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 148 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 148 G C 0.330 175.256 174.900 0.044 0.000 0.998 148 G CA 0.140 45.254 45.100 0.023 0.000 0.620 148 G HN 0.614 nan 8.290 nan 0.000 0.529 149 D N 1.435 121.872 120.400 0.062 0.000 2.472 149 D HA 0.458 5.098 4.640 -0.000 0.000 0.237 149 D C 0.711 177.048 176.300 0.062 0.000 1.141 149 D CA 0.668 54.730 54.000 0.103 0.000 0.875 149 D CB 0.921 41.787 40.800 0.109 0.000 1.192 149 D HN 0.238 nan 8.370 nan 0.000 0.450 150 S N 0.512 116.280 115.700 0.113 0.000 2.586 150 S HA 0.391 4.861 4.470 -0.000 0.000 0.274 150 S C -0.141 174.372 174.600 -0.145 0.000 1.281 150 S CA -0.859 57.310 58.200 -0.052 0.000 1.035 150 S CB 1.372 64.553 63.200 -0.031 0.000 0.962 150 S HN 0.151 nan 8.310 nan 0.000 0.512 151 V N 4.014 123.712 119.914 -0.360 0.000 2.394 151 V HA 0.525 4.645 4.120 -0.000 0.000 0.282 151 V C -0.803 174.910 176.094 -0.635 0.000 1.031 151 V CA -0.334 61.763 62.300 -0.338 0.000 0.881 151 V CB 0.357 32.046 31.823 -0.223 0.000 0.982 151 V HN 0.701 nan 8.190 nan 0.000 0.451 152 F N 3.452 123.050 119.950 -0.587 0.000 2.618 152 F HA 0.870 5.397 4.527 -0.000 0.000 0.332 152 F C 0.103 175.565 175.800 -0.562 0.000 1.061 152 F CA -0.867 56.734 58.000 -0.664 0.000 0.974 152 F CB 2.147 40.506 39.000 -1.069 0.000 1.310 152 F HN 0.403 nan 8.300 nan 0.000 0.491 153 V N -1.628 118.243 119.914 -0.072 0.000 3.147 153 V HA 0.852 4.972 4.120 -0.000 0.000 0.306 153 V C -0.678 175.513 176.094 0.162 0.000 1.209 153 V CA -0.999 61.319 62.300 0.030 0.000 1.023 153 V CB 1.188 33.004 31.823 -0.011 0.000 1.059 153 V HN 0.875 nan 8.190 nan 0.000 0.435 154 S N 1.399 117.169 115.700 0.118 0.000 2.722 154 S HA 0.929 5.399 4.470 -0.000 0.000 0.292 154 S C 0.927 175.577 174.600 0.083 0.000 1.135 154 S CA 0.147 58.395 58.200 0.081 0.000 1.003 154 S CB 0.966 63.976 63.200 -0.316 0.000 1.067 154 S HN 2.807 nan 8.310 nan 0.000 0.546 155 G N 1.114 109.988 108.800 0.123 0.000 2.632 155 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.322 155 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.322 155 G C 0.230 175.181 174.900 0.085 0.000 1.326 155 G CA 1.028 46.193 45.100 0.108 0.000 0.986 155 G HN 2.057 nan 8.290 nan 0.000 0.541 156 T N -2.273 112.323 114.554 0.070 0.000 2.907 156 T HA 0.748 5.098 4.350 -0.000 0.000 0.290 156 T C -0.315 174.414 174.700 0.048 0.000 1.066 156 T CA -0.757 61.376 62.100 0.055 0.000 1.012 156 T CB 2.032 70.934 68.868 0.057 0.000 1.184 156 T HN 0.938 nan 8.240 nan 0.000 0.522 157 L N 0.461 121.709 121.223 0.041 0.000 2.362 157 L HA 0.668 5.008 4.340 -0.000 0.000 0.271 157 L C 1.250 178.162 176.870 0.071 0.000 1.002 157 L CA -0.551 54.312 54.840 0.039 0.000 0.818 157 L CB 1.824 43.889 42.059 0.011 0.000 1.298 157 L HN 1.185 nan 8.230 nan 0.000 0.420 158 G N 1.190 110.041 108.800 0.085 0.000 2.175 158 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 158 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 158 G C 0.343 175.338 174.900 0.158 0.000 0.982 158 G CA 0.475 45.671 45.100 0.160 0.000 0.641 158 G HN 0.762 nan 8.290 nan 0.000 0.527 159 D N 0.686 121.143 120.400 0.095 0.000 2.084 159 D HA 0.029 4.669 4.640 -0.000 0.000 0.194 159 D C 2.424 178.751 176.300 0.045 0.000 0.990 159 D CA 1.666 55.703 54.000 0.062 0.000 0.826 159 D CB -0.248 40.589 40.800 0.062 0.000 0.971 159 D HN 0.332 nan 8.370 nan 0.000 0.453 160 S N -0.349 115.403 115.700 0.087 0.000 2.383 160 S HA -0.223 4.247 4.470 -0.000 0.000 0.229 160 S C 1.909 176.537 174.600 0.048 0.000 1.030 160 S CA 1.192 59.480 58.200 0.147 0.000 1.002 160 S CB -0.127 63.207 63.200 0.223 0.000 0.829 160 S HN 0.141 nan 8.310 nan 0.000 0.467 161 R N 0.196 120.710 120.500 0.023 0.000 2.092 161 R HA 0.011 4.351 4.340 -0.000 0.000 0.231 161 R C 2.335 178.577 176.300 -0.098 0.000 1.119 161 R CA 1.226 57.291 56.100 -0.058 0.000 0.970 161 R CB -0.523 29.727 30.300 -0.084 0.000 0.864 161 R HN 0.446 nan 8.270 nan 0.000 0.440 162 A N 0.299 123.072 122.820 -0.077 0.000 1.898 162 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 162 A C 2.310 179.618 177.584 -0.460 0.000 1.181 162 A CA 1.497 53.260 52.037 -0.457 0.000 0.620 162 A CB -1.136 17.427 19.000 -0.728 0.000 0.819 162 A HN 0.552 nan 8.150 nan 0.000 0.442 163 G N 0.190 108.817 108.800 -0.287 0.000 2.491 163 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 163 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 163 G C 1.514 176.204 174.900 -0.350 0.000 1.180 163 G CA 1.391 46.338 45.100 -0.255 0.000 0.774 163 G HN 0.551 nan 8.290 nan 0.000 0.562 164 L N 0.780 121.672 121.223 -0.551 0.000 2.046 164 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 164 L C 2.673 179.382 176.870 -0.268 0.000 1.077 164 L CA 2.248 56.719 54.840 -0.615 0.000 0.747 164 L CB -0.704 40.865 42.059 -0.817 0.000 0.896 164 L HN 0.417 nan 8.230 nan 0.000 0.432 165 E N -0.490 119.583 120.200 -0.212 0.000 2.110 165 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 165 E C 2.275 178.835 176.600 -0.066 0.000 0.988 165 E CA 1.525 57.870 56.400 -0.092 0.000 0.804 165 E CB -0.308 29.387 29.700 -0.010 0.000 0.745 165 E HN 0.531 nan 8.360 nan 0.000 0.458 166 L N 0.365 121.509 121.223 -0.133 0.000 2.017 166 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 166 L C 2.421 179.305 176.870 0.024 0.000 1.073 166 L CA 0.462 55.279 54.840 -0.037 0.000 0.745 166 L CB -0.307 41.648 42.059 -0.175 0.000 0.894 166 L HN 0.175 nan 8.230 nan 0.000 0.432 167 L N -0.552 120.599 121.223 -0.119 0.000 2.012 167 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 167 L C 2.237 179.162 176.870 0.091 0.000 1.073 167 L CA 1.717 56.524 54.840 -0.054 0.000 0.748 167 L CB -0.818 41.172 42.059 -0.115 0.000 0.891 167 L HN 0.157 nan 8.230 nan 0.000 0.431 168 L N -1.495 119.765 121.223 0.062 0.000 2.549 168 L HA -0.098 4.242 4.340 -0.000 0.000 0.229 168 L C 2.214 179.136 176.870 0.088 0.000 1.158 168 L CA 1.225 56.112 54.840 0.079 0.000 0.842 168 L CB -0.789 41.296 42.059 0.043 0.000 0.952 168 L HN 0.302 nan 8.230 nan 0.000 0.452 169 M N -1.210 118.459 119.600 0.115 0.000 2.558 169 M HA -0.045 4.435 4.480 -0.000 0.000 0.255 169 M C 0.323 176.688 176.300 0.107 0.000 1.113 169 M CA 0.258 55.623 55.300 0.108 0.000 1.097 169 M CB -0.086 32.589 32.600 0.124 0.000 1.426 169 M HN 0.165 nan 8.290 nan 0.000 0.488 170 E N 1.005 121.301 120.200 0.160 0.000 2.365 170 E HA -0.212 4.138 4.350 -0.000 0.000 0.237 170 E C -0.500 176.136 176.600 0.061 0.000 1.238 170 E CA 0.527 57.012 56.400 0.140 0.000 0.718 170 E CB -1.644 28.114 29.700 0.096 0.000 1.218 170 E HN 0.559 nan 8.360 nan 0.000 0.387 171 K N 0.331 120.709 120.400 -0.038 0.000 2.319 171 K HA 0.062 4.382 4.320 -0.000 0.000 0.265 171 K C 1.074 177.540 176.600 -0.224 0.000 1.000 171 K CA 0.062 56.178 56.287 -0.285 0.000 0.943 171 K CB 0.436 32.487 32.500 -0.748 0.000 0.950 171 K HN 0.174 nan 8.250 nan 0.000 0.485 172 E N 0.982 121.083 120.200 -0.165 0.000 2.285 172 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 172 E C 0.027 176.576 176.600 -0.084 0.000 0.997 172 E CA 0.768 57.124 56.400 -0.073 0.000 0.845 172 E CB 0.338 30.011 29.700 -0.045 0.000 0.782 172 E HN 0.435 nan 8.360 nan 0.000 0.491 173 E N -0.635 119.433 120.200 -0.220 0.000 2.372 173 E HA 0.294 4.644 4.350 -0.000 0.000 0.279 173 E C -1.772 174.626 176.600 -0.337 0.000 0.946 173 E CA -0.475 55.837 56.400 -0.146 0.000 0.769 173 E CB 1.387 31.046 29.700 -0.068 0.000 1.230 173 E HN -0.115 nan 8.360 nan 0.000 0.442 174 Y N 0.528 120.809 120.300 -0.030 0.000 2.524 174 Y HA 0.289 4.838 4.550 -0.000 0.000 0.344 174 Y C 0.256 176.108 175.900 -0.080 0.000 1.012 174 Y CA -0.856 57.206 58.100 -0.064 0.000 1.068 174 Y CB 1.630 40.034 38.460 -0.094 0.000 1.249 174 Y HN 0.345 nan 8.280 nan 0.000 0.468 175 E N 3.115 123.333 120.200 0.030 0.000 2.366 175 E HA 0.077 4.427 4.350 -0.000 0.000 0.266 175 E C -1.871 174.699 176.600 -0.051 0.000 1.051 175 E CA -1.529 54.861 56.400 -0.015 0.000 0.884 175 E CB 0.601 30.286 29.700 -0.025 0.000 1.006 175 E HN 0.401 nan 8.360 nan 0.000 0.417 176 P HA -0.239 nan 4.420 nan 0.000 0.218 176 P C 1.139 178.482 177.300 0.072 0.000 1.154 176 P CA 1.469 64.605 63.100 0.059 0.000 0.872 176 P CB -0.051 31.708 31.700 0.098 0.000 0.790 177 F N 0.161 120.152 119.950 0.069 0.000 2.234 177 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 177 F C 1.712 177.557 175.800 0.076 0.000 1.087 177 F CA 1.028 59.069 58.000 0.067 0.000 1.340 177 F CB -1.344 37.703 39.000 0.079 0.000 1.031 177 F HN -0.072 nan 8.300 nan 0.000 0.500 178 E N 1.201 120.946 120.200 -0.759 0.000 2.107 178 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 178 E C 2.314 178.751 176.600 -0.271 0.000 0.982 178 E CA 1.215 57.297 56.400 -0.530 0.000 0.809 178 E CB -0.291 29.154 29.700 -0.425 0.000 0.756 178 E HN 0.494 nan 8.360 nan 0.000 0.459 179 L N 0.614 121.725 121.223 -0.187 0.000 2.141 179 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 179 L C 2.575 179.373 176.870 -0.121 0.000 1.094 179 L CA 0.757 55.499 54.840 -0.164 0.000 0.763 179 L CB -0.446 41.562 42.059 -0.086 0.000 0.908 179 L HN 0.148 nan 8.230 nan 0.000 0.437 180 A N 0.233 123.019 122.820 -0.058 0.000 1.933 180 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 180 A C 2.244 179.809 177.584 -0.031 0.000 1.175 180 A CA 1.346 53.370 52.037 -0.020 0.000 0.628 180 A CB -0.544 18.483 19.000 0.045 0.000 0.814 180 A HN 0.347 nan 8.150 nan 0.000 0.444 181 L N -0.732 120.464 121.223 -0.045 0.000 2.027 181 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 181 L C 2.494 179.306 176.870 -0.096 0.000 1.074 181 L CA 1.251 56.053 54.840 -0.062 0.000 0.745 181 L CB -0.535 41.462 42.059 -0.104 0.000 0.898 181 L HN 0.352 nan 8.230 nan 0.000 0.433 182 I N -0.195 120.270 120.570 -0.176 0.000 2.208 182 I HA -0.351 3.819 4.170 -0.000 0.000 0.245 182 I C 2.716 178.768 176.117 -0.109 0.000 1.097 182 I CA 1.322 62.506 61.300 -0.194 0.000 1.363 182 I CB -0.232 37.561 38.000 -0.346 0.000 1.051 182 I HN 0.358 nan 8.210 nan 0.000 0.413 183 Q N 1.546 121.278 119.800 -0.114 0.000 2.061 183 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 183 Q C 2.190 178.158 176.000 -0.053 0.000 0.984 183 Q CA 1.873 57.614 55.803 -0.103 0.000 0.846 183 Q CB -0.188 28.488 28.738 -0.103 0.000 0.902 183 Q HN 0.331 nan 8.270 nan 0.000 0.421 184 R N -1.341 119.154 120.500 -0.008 0.000 2.193 184 R HA -0.133 4.207 4.340 -0.000 0.000 0.229 184 R C 2.097 178.454 176.300 0.096 0.000 1.110 184 R CA 1.343 57.470 56.100 0.046 0.000 0.988 184 R CB -0.305 30.030 30.300 0.059 0.000 0.871 184 R HN 0.500 nan 8.270 nan 0.000 0.458 185 H N -0.254 118.812 119.070 -0.007 0.000 2.370 185 H HA 0.047 4.603 4.556 -0.000 0.000 0.304 185 H C 1.522 176.871 175.328 0.036 0.000 1.055 185 H CA 1.014 57.077 56.048 0.025 0.000 1.373 185 H CB 0.182 29.926 29.762 -0.030 0.000 1.423 185 H HN -0.036 nan 8.280 nan 0.000 0.533 186 L N 0.249 121.413 121.223 -0.097 0.000 2.131 186 L HA 0.137 4.477 4.340 -0.000 0.000 0.206 186 L C 0.693 177.523 176.870 -0.066 0.000 1.087 186 L CA 1.421 56.180 54.840 -0.136 0.000 0.767 186 L CB -0.069 41.900 42.059 -0.150 0.000 0.917 186 L HN 0.171 nan 8.230 nan 0.000 0.441 187 R N 0.175 120.638 120.500 -0.062 0.000 2.868 187 R HA 0.251 4.591 4.340 -0.000 0.000 0.289 187 R C -2.318 174.031 176.300 0.081 0.000 1.443 187 R CA -1.529 54.550 56.100 -0.035 0.000 1.651 187 R CB 0.546 30.630 30.300 -0.360 0.000 1.242 187 R HN 0.090 nan 8.270 nan 0.000 0.621 188 P HA 0.018 nan 4.420 nan 0.000 0.271 188 P C -0.570 176.912 177.300 0.304 0.000 1.218 188 P CA 0.079 63.286 63.100 0.179 0.000 0.780 188 P CB 1.206 32.988 31.700 0.137 0.000 0.901 189 T N 1.677 116.391 114.554 0.268 0.000 2.772 189 T HA 0.473 4.823 4.350 -0.000 0.000 0.288 189 T C 0.233 175.123 174.700 0.316 0.000 0.994 189 T CA -0.286 62.026 62.100 0.353 0.000 0.951 189 T CB 0.872 69.889 68.868 0.248 0.000 0.933 189 T HN 0.476 nan 8.240 nan 0.000 0.447 190 A N 3.619 126.653 122.820 0.356 0.000 2.511 190 A HA 0.274 4.594 4.320 -0.000 0.000 0.242 190 A C 0.959 178.710 177.584 0.279 0.000 1.069 190 A CA -0.369 51.771 52.037 0.172 0.000 0.763 190 A CB 0.208 19.102 19.000 -0.178 0.000 1.001 190 A HN 0.641 nan 8.150 nan 0.000 0.498 191 R N 3.099 123.693 120.500 0.157 0.000 4.980 191 R HA 0.007 4.347 4.340 -0.000 0.000 0.190 191 R C 0.965 177.384 176.300 0.198 0.000 2.095 191 R CA -0.312 55.884 56.100 0.160 0.000 1.717 191 R CB -0.837 29.436 30.300 -0.046 0.000 1.337 191 R HN 0.772 nan 8.270 nan 0.000 0.820 192 I N 1.978 122.692 120.570 0.239 0.000 2.800 192 I HA -0.241 3.929 4.170 -0.000 0.000 0.266 192 I C 0.932 177.142 176.117 0.156 0.000 1.249 192 I CA 1.405 62.812 61.300 0.180 0.000 1.458 192 I CB -0.336 37.816 38.000 0.252 0.000 1.093 192 I HN 0.320 nan 8.210 nan 0.000 0.466 193 D N -1.662 118.870 120.400 0.220 0.000 2.349 193 D HA -0.209 4.431 4.640 -0.000 0.000 0.224 193 D C 1.402 177.811 176.300 0.181 0.000 1.029 193 D CA 0.518 54.625 54.000 0.179 0.000 0.879 193 D CB -0.427 40.490 40.800 0.195 0.000 0.906 193 D HN 0.322 nan 8.370 nan 0.000 0.528 194 Y N 0.386 120.703 120.300 0.027 0.000 2.467 194 Y HA 0.142 4.692 4.550 -0.000 0.000 0.250 194 Y C 2.282 178.177 175.900 -0.007 0.000 1.155 194 Y CA -0.358 57.741 58.100 -0.001 0.000 1.249 194 Y CB 0.403 38.835 38.460 -0.047 0.000 1.146 194 Y HN -0.191 nan 8.280 nan 0.000 0.524 195 V N 0.528 120.516 119.914 0.124 0.000 2.220 195 V HA -0.423 3.697 4.120 -0.000 0.000 0.250 195 V C 2.219 178.328 176.094 0.025 0.000 1.056 195 V CA 2.272 64.602 62.300 0.049 0.000 1.016 195 V CB -0.556 31.278 31.823 0.018 0.000 0.639 195 V HN 0.323 nan 8.190 nan 0.000 0.446 196 K N -0.794 119.619 120.400 0.023 0.000 2.044 196 K HA -0.288 4.032 4.320 -0.000 0.000 0.210 196 K C 2.212 178.840 176.600 0.048 0.000 1.049 196 K CA 2.247 58.542 56.287 0.013 0.000 0.927 196 K CB -0.492 32.017 32.500 0.014 0.000 0.713 196 K HN 0.631 nan 8.250 nan 0.000 0.443 197 H N 1.013 120.085 119.070 0.004 0.000 2.290 197 H HA -0.101 4.455 4.556 -0.000 0.000 0.298 197 H C 1.920 177.286 175.328 0.062 0.000 1.087 197 H CA 1.772 57.862 56.048 0.070 0.000 1.291 197 H CB 0.041 29.738 29.762 -0.109 0.000 1.369 197 H HN 0.028 nan 8.280 nan 0.000 0.492 198 I N 0.836 121.393 120.570 -0.022 0.000 2.179 198 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 198 I C 2.516 178.561 176.117 -0.119 0.000 1.088 198 I CA 1.643 62.875 61.300 -0.113 0.000 1.357 198 I CB -1.426 36.519 38.000 -0.093 0.000 1.051 198 I HN 0.525 nan 8.210 nan 0.000 0.409 199 Q N 1.156 120.895 119.800 -0.101 0.000 2.135 199 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 199 Q C 1.979 177.859 176.000 -0.200 0.000 0.981 199 Q CA 1.883 57.614 55.803 -0.119 0.000 0.856 199 Q CB 0.141 28.827 28.738 -0.087 0.000 0.902 199 Q HN 0.492 nan 8.270 nan 0.000 0.425 200 K N -1.402 118.810 120.400 -0.313 0.000 2.284 200 K HA -0.011 4.309 4.320 -0.000 0.000 0.198 200 K C 0.422 176.504 176.600 -0.864 0.000 1.048 200 K CA 0.664 56.564 56.287 -0.646 0.000 0.987 200 K CB 0.520 32.466 32.500 -0.924 0.000 0.800 200 K HN 0.247 nan 8.250 nan 0.000 0.486 201 Y N -0.404 119.737 120.300 -0.264 0.000 2.675 201 Y HA 0.419 4.969 4.550 -0.000 0.000 0.248 201 Y C 0.079 175.938 175.900 -0.068 0.000 1.161 201 Y CA -0.938 57.017 58.100 -0.242 0.000 1.203 201 Y CB 0.717 38.921 38.460 -0.427 0.000 1.262 201 Y HN -0.129 nan 8.280 nan 0.000 0.544 202 A N 0.527 123.393 122.820 0.077 0.000 2.306 202 A HA 0.460 4.780 4.320 -0.000 0.000 0.314 202 A C 0.449 178.107 177.584 0.122 0.000 1.164 202 A CA -0.462 51.696 52.037 0.201 0.000 0.822 202 A CB 0.654 19.731 19.000 0.129 0.000 1.130 202 A HN 0.270 nan 8.150 nan 0.000 0.496 203 N N 0.555 119.357 118.700 0.169 0.000 2.368 203 N HA 0.183 4.923 4.740 -0.000 0.000 0.178 203 N C 0.319 175.865 175.510 0.059 0.000 1.021 203 N CA 1.374 54.484 53.050 0.100 0.000 0.875 203 N CB 0.137 38.697 38.487 0.122 0.000 1.020 203 N HN 0.804 nan 8.380 nan 0.000 0.433 204 A N -0.386 122.489 122.820 0.092 0.000 2.449 204 A HA 0.698 5.018 4.320 -0.000 0.000 0.302 204 A C -0.802 176.847 177.584 0.109 0.000 1.048 204 A CA -0.431 51.642 52.037 0.061 0.000 0.708 204 A CB 1.869 20.908 19.000 0.066 0.000 1.274 204 A HN -0.031 nan 8.150 nan 0.000 0.410 205 S N 1.274 117.007 115.700 0.055 0.000 2.537 205 S HA 0.829 5.299 4.470 -0.000 0.000 0.271 205 S C -0.861 173.772 174.600 0.055 0.000 1.148 205 S CA -0.140 58.121 58.200 0.102 0.000 0.868 205 S CB 0.967 64.200 63.200 0.055 0.000 1.115 205 S HN 1.803 nan 8.310 nan 0.000 0.461 206 M N 1.916 121.571 119.600 0.091 0.000 2.895 206 M HA 0.557 5.037 4.480 -0.000 0.000 0.271 206 M C -2.239 174.103 176.300 0.071 0.000 1.174 206 M CA -0.832 54.507 55.300 0.064 0.000 0.816 206 M CB 1.506 34.137 32.600 0.051 0.000 1.647 206 M HN 0.542 nan 8.290 nan 0.000 0.506 207 D N 1.563 121.997 120.400 0.056 0.000 2.217 207 D HA 0.516 5.156 4.640 -0.000 0.000 0.248 207 D C -0.592 175.709 176.300 0.002 0.000 1.008 207 D CA -0.380 53.652 54.000 0.052 0.000 0.914 207 D CB 1.449 42.309 40.800 0.100 0.000 1.182 207 D HN 0.748 nan 8.370 nan 0.000 0.451 208 I N 1.664 122.212 120.570 -0.036 0.000 2.294 208 I HA 0.030 4.200 4.170 -0.000 0.000 0.295 208 I C 1.132 177.105 176.117 -0.241 0.000 1.098 208 I CA -0.189 61.050 61.300 -0.101 0.000 1.277 208 I CB 0.868 38.821 38.000 -0.079 0.000 1.434 208 I HN 0.379 nan 8.210 nan 0.000 0.498 209 S N 3.339 118.901 115.700 -0.230 0.000 2.591 209 S HA -0.001 4.469 4.470 -0.000 0.000 0.235 209 S C 1.155 175.632 174.600 -0.204 0.000 1.074 209 S CA 0.503 58.490 58.200 -0.355 0.000 0.925 209 S CB 0.189 63.311 63.200 -0.130 0.000 0.818 209 S HN 0.692 nan 8.310 nan 0.000 0.535 210 D N 0.720 121.062 120.400 -0.095 0.000 2.350 210 D HA 0.445 5.085 4.640 -0.000 0.000 0.213 210 D C 0.749 177.044 176.300 -0.009 0.000 1.031 210 D CA 0.895 54.883 54.000 -0.020 0.000 0.861 210 D CB 0.868 41.687 40.800 0.032 0.000 0.926 210 D HN 0.537 nan 8.370 nan 0.000 0.520 211 G N -0.324 108.447 108.800 -0.049 0.000 2.334 211 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.566 211 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.566 211 G C -0.097 174.767 174.900 -0.060 0.000 1.413 211 G CA -0.628 44.451 45.100 -0.035 0.000 0.993 211 G HN 0.062 nan 8.290 nan 0.000 0.642 212 L N 1.607 122.773 121.223 -0.095 0.000 1.976 212 L HA 0.031 4.371 4.340 -0.000 0.000 0.209 212 L C 3.266 180.077 176.870 -0.099 0.000 1.071 212 L CA 3.336 58.113 54.840 -0.106 0.000 0.746 212 L CB -0.727 41.249 42.059 -0.137 0.000 0.890 212 L HN 1.499 nan 8.230 nan 0.000 0.432 213 V N -1.755 118.066 119.914 -0.155 0.000 2.255 213 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 213 V C 2.540 178.641 176.094 0.011 0.000 1.051 213 V CA 1.810 64.052 62.300 -0.096 0.000 1.018 213 V CB -2.126 29.611 31.823 -0.143 0.000 0.641 213 V HN 0.483 nan 8.190 nan 0.000 0.445 214 A N 0.405 123.259 122.820 0.057 0.000 1.883 214 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 214 A C 2.033 179.682 177.584 0.109 0.000 1.186 214 A CA 2.239 54.344 52.037 0.113 0.000 0.624 214 A CB -0.924 18.152 19.000 0.127 0.000 0.822 214 A HN 0.657 nan 8.150 nan 0.000 0.444 215 D N -0.470 119.930 120.400 0.000 0.000 2.277 215 D HA 0.107 4.747 4.640 -0.000 0.000 0.208 215 D C 2.141 178.455 176.300 0.023 0.000 0.962 215 D CA 1.041 55.004 54.000 -0.063 0.000 0.865 215 D CB -0.134 40.604 40.800 -0.104 0.000 0.939 215 D HN 0.441 nan 8.370 nan 0.000 0.510 216 A N 1.242 124.075 122.820 0.021 0.000 1.930 216 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 216 A C 2.040 179.653 177.584 0.049 0.000 1.175 216 A CA 0.987 53.036 52.037 0.020 0.000 0.627 216 A CB -0.361 18.635 19.000 -0.007 0.000 0.815 216 A HN 0.127 nan 8.150 nan 0.000 0.443 217 N N -0.607 118.135 118.700 0.069 0.000 2.069 217 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 217 N C 1.596 177.113 175.510 0.012 0.000 1.031 217 N CA 1.817 54.888 53.050 0.035 0.000 0.852 217 N CB -0.458 38.037 38.487 0.013 0.000 1.018 217 N HN 0.662 nan 8.380 nan 0.000 0.423 218 H N 0.867 119.877 119.070 -0.099 0.000 2.387 218 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 218 H C 1.973 177.267 175.328 -0.058 0.000 1.099 218 H CA 0.644 56.618 56.048 -0.123 0.000 1.315 218 H CB -0.269 29.400 29.762 -0.154 0.000 1.380 218 H HN 0.125 nan 8.280 nan 0.000 0.513 219 L N 0.164 121.447 121.223 0.100 0.000 2.072 219 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 219 L C 2.251 179.144 176.870 0.039 0.000 1.079 219 L CA 1.665 56.542 54.840 0.061 0.000 0.752 219 L CB -1.141 40.948 42.059 0.050 0.000 0.906 219 L HN 0.333 nan 8.230 nan 0.000 0.436 220 A N 0.408 123.247 122.820 0.031 0.000 1.858 220 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 220 A C 2.095 179.689 177.584 0.016 0.000 1.190 220 A CA 1.901 53.954 52.037 0.027 0.000 0.617 220 A CB -0.638 18.383 19.000 0.035 0.000 0.827 220 A HN 0.733 nan 8.150 nan 0.000 0.443 221 Q N -1.848 117.948 119.800 -0.007 0.000 2.311 221 Q HA 0.003 4.343 4.340 -0.000 0.000 0.203 221 Q C 2.028 178.023 176.000 -0.010 0.000 0.954 221 Q CA 0.774 56.566 55.803 -0.018 0.000 0.885 221 Q CB -0.193 28.510 28.738 -0.058 0.000 0.963 221 Q HN 0.461 nan 8.270 nan 0.000 0.471 222 R N 0.332 120.831 120.500 -0.001 0.000 2.189 222 R HA 0.090 4.430 4.340 -0.000 0.000 0.218 222 R C 1.272 177.590 176.300 0.031 0.000 1.074 222 R CA 1.081 57.192 56.100 0.018 0.000 0.991 222 R CB 0.187 30.509 30.300 0.037 0.000 0.883 222 R HN 0.272 nan 8.270 nan 0.000 0.457 223 S N -1.435 114.283 115.700 0.030 0.000 2.503 223 S HA 0.132 4.602 4.470 -0.000 0.000 0.215 223 S C 0.746 175.363 174.600 0.029 0.000 1.003 223 S CA 0.611 58.832 58.200 0.034 0.000 0.910 223 S CB 1.030 64.251 63.200 0.036 0.000 0.790 223 S HN 0.568 nan 8.310 nan 0.000 0.514 224 G N 1.805 110.619 108.800 0.023 0.000 2.248 224 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.263 224 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.263 224 G C -0.067 174.847 174.900 0.023 0.000 1.082 224 G CA 0.224 45.337 45.100 0.022 0.000 0.863 224 G HN 1.068 nan 8.290 nan 0.000 0.495 225 V N -3.777 116.152 119.914 0.026 0.000 3.181 225 V HA 1.022 5.142 4.120 -0.000 0.000 0.307 225 V C -0.602 175.514 176.094 0.037 0.000 1.310 225 V CA -1.017 61.297 62.300 0.024 0.000 1.067 225 V CB 2.070 33.905 31.823 0.020 0.000 1.081 225 V HN 1.087 nan 8.190 nan 0.000 0.453 226 K N 0.762 121.181 120.400 0.032 0.000 2.413 226 K HA 0.767 5.087 4.320 -0.000 0.000 0.257 226 K C -1.210 175.415 176.600 0.042 0.000 0.946 226 K CA -0.504 55.825 56.287 0.069 0.000 0.823 226 K CB 1.645 34.191 32.500 0.078 0.000 1.109 226 K HN 0.732 nan 8.250 nan 0.000 0.427 227 I N 2.430 123.046 120.570 0.076 0.000 2.342 227 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 227 I C -0.271 175.890 176.117 0.074 0.000 1.010 227 I CA -0.560 60.764 61.300 0.040 0.000 1.308 227 I CB 1.515 39.529 38.000 0.023 0.000 1.400 227 I HN 0.742 nan 8.210 nan 0.000 0.488 228 E N 6.799 127.003 120.200 0.006 0.000 2.176 228 E HA 0.615 4.965 4.350 -0.000 0.000 0.267 228 E C -1.227 175.359 176.600 -0.023 0.000 0.893 228 E CA -0.521 55.889 56.400 0.016 0.000 0.761 228 E CB 1.616 31.270 29.700 -0.076 0.000 1.133 228 E HN 0.441 nan 8.360 nan 0.000 0.409 229 I N 4.447 125.014 120.570 -0.005 0.000 2.569 229 I HA 0.304 4.474 4.170 -0.000 0.000 0.296 229 I C -0.723 175.369 176.117 -0.043 0.000 1.028 229 I CA -0.989 60.280 61.300 -0.051 0.000 1.082 229 I CB 1.690 39.651 38.000 -0.064 0.000 1.264 229 I HN 0.388 nan 8.210 nan 0.000 0.429 230 L N 4.702 125.884 121.223 -0.068 0.000 2.283 230 L HA 0.221 4.561 4.340 -0.000 0.000 0.281 230 L C 1.453 178.288 176.870 -0.058 0.000 1.033 230 L CA -0.276 54.531 54.840 -0.056 0.000 0.848 230 L CB 1.460 43.479 42.059 -0.067 0.000 1.226 230 L HN 0.841 nan 8.230 nan 0.000 0.429 231 S N 1.258 116.932 115.700 -0.043 0.000 2.400 231 S HA -0.291 4.179 4.470 -0.000 0.000 0.234 231 S C 1.370 175.948 174.600 -0.036 0.000 1.049 231 S CA 1.827 60.003 58.200 -0.041 0.000 1.039 231 S CB -0.379 62.808 63.200 -0.021 0.000 0.856 231 S HN 0.808 nan 8.310 nan 0.000 0.465 232 E N 1.164 121.344 120.200 -0.034 0.000 2.478 232 E HA -0.039 4.311 4.350 -0.000 0.000 0.198 232 E C 1.459 178.032 176.600 -0.045 0.000 1.046 232 E CA 0.694 57.075 56.400 -0.032 0.000 0.870 232 E CB -0.280 29.402 29.700 -0.029 0.000 0.818 232 E HN 0.624 nan 8.360 nan 0.000 0.527 233 K N 0.308 120.671 120.400 -0.061 0.000 2.358 233 K HA 0.145 4.465 4.320 -0.000 0.000 0.197 233 K C -0.159 176.397 176.600 -0.074 0.000 1.025 233 K CA -0.464 55.776 56.287 -0.079 0.000 1.104 233 K CB 0.504 32.937 32.500 -0.113 0.000 0.855 233 K HN 0.016 nan 8.250 nan 0.000 0.531 234 L N 2.931 124.119 121.223 -0.059 0.000 2.513 234 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 234 L C -2.278 174.577 176.870 -0.025 0.000 1.187 234 L CA -2.094 52.718 54.840 -0.048 0.000 0.895 234 L CB -0.212 41.822 42.059 -0.042 0.000 1.147 234 L HN -0.086 nan 8.230 nan 0.000 0.483 235 P HA 0.218 nan 4.420 nan 0.000 0.270 235 P C -0.869 176.443 177.300 0.019 0.000 1.242 235 P CA -0.326 62.779 63.100 0.008 0.000 0.768 235 P CB 0.617 32.332 31.700 0.025 0.000 0.820 236 L N 2.748 123.982 121.223 0.019 0.000 2.346 236 L HA 0.482 4.822 4.340 -0.000 0.000 0.274 236 L C 0.657 177.545 176.870 0.030 0.000 1.007 236 L CA -0.359 54.497 54.840 0.026 0.000 0.818 236 L CB 1.647 43.716 42.059 0.017 0.000 1.284 236 L HN 0.327 nan 8.230 nan 0.000 0.424 237 S N 1.021 116.744 115.700 0.039 0.000 2.646 237 S HA 0.377 4.847 4.470 -0.000 0.000 0.276 237 S C 0.741 175.360 174.600 0.032 0.000 1.222 237 S CA -0.533 57.692 58.200 0.042 0.000 1.014 237 S CB 0.889 64.123 63.200 0.057 0.000 0.991 237 S HN 0.572 nan 8.310 nan 0.000 0.533 238 N N 1.675 120.390 118.700 0.025 0.000 2.084 238 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 238 N C 1.803 177.312 175.510 -0.001 0.000 1.030 238 N CA 1.593 54.643 53.050 -0.000 0.000 0.849 238 N CB -0.257 38.227 38.487 -0.006 0.000 1.012 238 N HN 0.815 nan 8.380 nan 0.000 0.423 239 E N 0.741 120.977 120.200 0.060 0.000 2.118 239 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 239 E C 1.914 178.632 176.600 0.197 0.000 0.992 239 E CA 0.781 57.277 56.400 0.160 0.000 0.804 239 E CB -0.620 29.232 29.700 0.254 0.000 0.741 239 E HN 0.342 nan 8.360 nan 0.000 0.458 240 L N 1.524 122.822 121.223 0.125 0.000 2.005 240 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 240 L C 2.219 179.146 176.870 0.095 0.000 1.072 240 L CA 1.922 56.832 54.840 0.117 0.000 0.744 240 L CB -0.404 41.693 42.059 0.063 0.000 0.895 240 L HN -0.111 nan 8.230 nan 0.000 0.433 241 K N -1.038 119.379 120.400 0.029 0.000 2.103 241 K HA -0.243 4.077 4.320 -0.000 0.000 0.207 241 K C 2.074 178.651 176.600 -0.038 0.000 1.048 241 K CA 1.890 58.171 56.287 -0.011 0.000 0.930 241 K CB -0.393 32.092 32.500 -0.026 0.000 0.716 241 K HN 0.289 nan 8.250 nan 0.000 0.444 242 M N 0.310 119.863 119.600 -0.079 0.000 2.086 242 M HA -0.207 4.273 4.480 -0.000 0.000 0.261 242 M C 2.034 178.272 176.300 -0.104 0.000 1.067 242 M CA 1.593 56.732 55.300 -0.268 0.000 1.116 242 M CB -0.508 31.724 32.600 -0.614 0.000 1.348 242 M HN 0.194 nan 8.290 nan 0.000 0.407 243 Y N -0.231 120.129 120.300 0.099 0.000 2.181 243 Y HA -0.267 4.283 4.550 -0.000 0.000 0.288 243 Y C 2.280 178.320 175.900 0.232 0.000 1.146 243 Y CA 2.034 60.366 58.100 0.387 0.000 1.164 243 Y CB -0.767 37.885 38.460 0.320 0.000 0.982 243 Y HN 0.373 nan 8.280 nan 0.000 0.515 244 C N 0.449 119.769 119.300 0.032 0.000 2.425 244 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 244 C C 2.654 177.575 174.990 -0.113 0.000 1.280 244 C CA 1.528 60.471 59.018 -0.125 0.000 1.744 244 C CB -1.170 26.505 27.740 -0.109 0.000 1.989 244 C HN 0.709 nan 8.230 nan 0.000 0.491 245 E N 1.146 121.291 120.200 -0.092 0.000 2.072 245 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 245 E C 2.240 178.756 176.600 -0.139 0.000 0.985 245 E CA 1.079 57.419 56.400 -0.101 0.000 0.801 245 E CB -0.167 29.472 29.700 -0.101 0.000 0.750 245 E HN 0.597 nan 8.360 nan 0.000 0.452 246 K N -0.647 119.651 120.400 -0.170 0.000 2.147 246 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 246 K C 0.732 177.013 176.600 -0.532 0.000 1.049 246 K CA 1.335 57.437 56.287 -0.309 0.000 0.936 246 K CB -0.002 32.343 32.500 -0.259 0.000 0.722 246 K HN 0.239 nan 8.250 nan 0.000 0.446 247 Y N -0.281 119.864 120.300 -0.258 0.000 2.584 247 Y HA 0.285 4.835 4.550 -0.000 0.000 0.254 247 Y C 0.572 176.369 175.900 -0.170 0.000 1.177 247 Y CA -0.022 57.927 58.100 -0.252 0.000 1.216 247 Y CB 1.210 39.394 38.460 -0.461 0.000 1.172 247 Y HN 0.208 nan 8.280 nan 0.000 0.529 248 G N 1.589 110.353 108.800 -0.059 0.000 2.367 248 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.295 248 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.295 248 G C -0.298 174.607 174.900 0.008 0.000 1.019 248 G CA 0.036 45.120 45.100 -0.026 0.000 1.224 248 G HN 0.190 nan 8.290 nan 0.000 0.510 249 K N -0.231 120.158 120.400 -0.018 0.000 2.352 249 K HA 0.581 4.901 4.320 -0.000 0.000 0.240 249 K C -0.048 176.564 176.600 0.020 0.000 1.017 249 K CA -1.183 55.123 56.287 0.031 0.000 0.851 249 K CB 0.860 33.350 32.500 -0.016 0.000 1.261 249 K HN 0.132 nan 8.250 nan 0.000 0.451 250 N N 2.703 121.467 118.700 0.106 0.000 2.589 250 N HA 0.160 4.900 4.740 -0.000 0.000 0.232 250 N C -1.940 173.644 175.510 0.124 0.000 1.015 250 N CA -1.949 51.166 53.050 0.108 0.000 0.931 250 N CB 0.951 39.528 38.487 0.149 0.000 1.150 250 N HN 0.257 nan 8.380 nan 0.000 0.512 251 P HA -0.159 nan 4.420 nan 0.000 0.220 251 P C 1.508 178.879 177.300 0.119 0.000 1.144 251 P CA 0.645 63.749 63.100 0.006 0.000 0.800 251 P CB 0.588 32.278 31.700 -0.017 0.000 0.772 252 I N 0.699 121.340 120.570 0.117 0.000 2.286 252 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 252 I C 2.620 178.828 176.117 0.152 0.000 1.104 252 I CA 1.302 62.664 61.300 0.102 0.000 1.397 252 I CB -1.490 36.554 38.000 0.074 0.000 1.072 252 I HN 0.111 nan 8.210 nan 0.000 0.417 253 E N 0.372 120.730 120.200 0.264 0.000 2.110 253 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 253 E C 2.292 179.103 176.600 0.352 0.000 0.988 253 E CA 1.375 57.997 56.400 0.370 0.000 0.804 253 E CB -0.119 29.815 29.700 0.390 0.000 0.745 253 E HN 0.400 nan 8.360 nan 0.000 0.458 254 Y N 0.027 120.409 120.300 0.137 0.000 2.274 254 Y HA -0.077 4.473 4.550 -0.000 0.000 0.290 254 Y C 2.276 178.200 175.900 0.040 0.000 1.145 254 Y CA 1.131 59.293 58.100 0.104 0.000 1.203 254 Y CB -0.501 38.018 38.460 0.098 0.000 0.984 254 Y HN 0.172 nan 8.280 nan 0.000 0.533 255 A N -0.827 122.088 122.820 0.159 0.000 2.067 255 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 255 A C 2.109 179.644 177.584 -0.082 0.000 1.156 255 A CA 1.006 53.065 52.037 0.037 0.000 0.683 255 A CB -0.661 18.352 19.000 0.022 0.000 0.808 255 A HN 0.452 nan 8.150 nan 0.000 0.455 256 L N -2.774 118.334 121.223 -0.192 0.000 2.221 256 L HA 0.133 4.473 4.340 -0.000 0.000 0.202 256 L C 1.585 178.069 176.870 -0.644 0.000 1.074 256 L CA 0.839 55.363 54.840 -0.527 0.000 0.795 256 L CB -0.145 41.376 42.059 -0.898 0.000 0.960 256 L HN 0.429 nan 8.230 nan 0.000 0.458 257 F N -0.389 119.554 119.950 -0.012 0.000 2.682 257 F HA 0.304 4.831 4.527 -0.000 0.000 0.308 257 F C 1.496 177.254 175.800 -0.069 0.000 1.093 257 F CA -0.569 57.407 58.000 -0.041 0.000 1.244 257 F CB -0.032 38.936 39.000 -0.053 0.000 1.052 257 F HN -0.108 nan 8.300 nan 0.000 0.573 258 G N 0.926 109.757 108.800 0.051 0.000 2.378 258 G HA2 0.430 4.390 3.960 -0.000 0.000 0.255 258 G HA3 0.430 4.390 3.960 -0.000 0.000 0.255 258 G C 0.257 175.156 174.900 -0.002 0.000 1.270 258 G CA 0.044 45.144 45.100 -0.000 0.000 0.876 258 G HN 0.289 nan 8.290 nan 0.000 0.521 259 G N 0.143 108.941 108.800 -0.004 0.000 2.613 259 G HA2 0.513 4.473 3.960 -0.000 0.000 0.303 259 G HA3 0.513 4.473 3.960 -0.000 0.000 0.303 259 G C 0.218 175.093 174.900 -0.041 0.000 1.312 259 G CA -0.469 44.613 45.100 -0.030 0.000 1.036 259 G HN 0.725 nan 8.290 nan 0.000 0.513 260 E N -0.937 119.157 120.200 -0.177 0.000 2.539 260 E HA -0.182 4.168 4.350 -0.000 0.000 0.253 260 E C 0.317 176.804 176.600 -0.187 0.000 1.145 260 E CA 0.569 56.790 56.400 -0.299 0.000 0.738 260 E CB -0.315 29.488 29.700 0.172 0.000 1.308 260 E HN 0.513 nan 8.360 nan 0.000 0.409 261 D N -0.984 119.279 120.400 -0.227 0.000 2.183 261 D HA -0.057 4.583 4.640 -0.000 0.000 0.205 261 D C 0.261 176.606 176.300 0.076 0.000 0.962 261 D CA 0.889 54.881 54.000 -0.014 0.000 0.849 261 D CB 0.095 40.887 40.800 -0.013 0.000 0.978 261 D HN 0.403 nan 8.370 nan 0.000 0.488 262 Y N 0.363 120.686 120.300 0.038 0.000 3.305 262 Y HA -0.225 4.325 4.550 -0.000 0.000 0.209 262 Y C 0.518 176.426 175.900 0.013 0.000 1.354 262 Y CA 0.072 58.186 58.100 0.024 0.000 1.392 262 Y CB -1.781 36.694 38.460 0.025 0.000 1.446 262 Y HN 0.015 nan 8.280 nan 0.000 0.553 263 Q N 0.287 120.122 119.800 0.058 0.000 2.195 263 Q HA 0.671 5.011 4.340 -0.000 0.000 0.250 263 Q C 0.334 176.342 176.000 0.013 0.000 0.988 263 Q CA -0.898 54.920 55.803 0.025 0.000 0.911 263 Q CB 1.750 30.499 28.738 0.019 0.000 1.258 263 Q HN 0.384 nan 8.270 nan 0.000 0.475 264 L N 1.178 122.392 121.223 -0.014 0.000 2.379 264 L HA 0.454 4.794 4.340 -0.000 0.000 0.269 264 L C -0.346 176.649 176.870 0.208 0.000 1.084 264 L CA -0.862 54.030 54.840 0.087 0.000 0.802 264 L CB 0.691 42.765 42.059 0.026 0.000 1.175 264 L HN 0.326 nan 8.230 nan 0.000 0.448 265 L N 3.965 125.330 121.223 0.237 0.000 2.415 265 L HA 0.525 4.865 4.340 -0.000 0.000 0.268 265 L C -0.931 176.085 176.870 0.243 0.000 0.984 265 L CA -0.058 54.866 54.840 0.140 0.000 0.853 265 L CB 0.891 42.975 42.059 0.042 0.000 1.215 265 L HN 0.420 nan 8.230 nan 0.000 0.419 266 F N 1.113 121.111 119.950 0.080 0.000 2.640 266 F HA 0.984 5.511 4.527 -0.000 0.000 0.324 266 F C -0.350 175.499 175.800 0.081 0.000 1.077 266 F CA -0.476 57.567 58.000 0.071 0.000 0.965 266 F CB 1.832 40.883 39.000 0.086 0.000 1.351 266 F HN 0.405 nan 8.300 nan 0.000 0.487 267 T N -0.874 113.770 114.554 0.151 0.000 2.909 267 T HA 0.816 5.166 4.350 -0.000 0.000 0.299 267 T C -1.410 173.398 174.700 0.180 0.000 1.073 267 T CA -0.491 61.652 62.100 0.071 0.000 0.999 267 T CB 1.976 70.885 68.868 0.069 0.000 1.098 267 T HN 1.476 nan 8.240 nan 0.000 0.477 268 H N -1.494 117.750 119.070 0.291 0.000 2.894 268 H HA 0.618 5.174 4.556 -0.000 0.000 0.282 268 H C -3.652 171.828 175.328 0.253 0.000 1.448 268 H CA -1.920 54.272 56.048 0.241 0.000 1.158 268 H CB -0.409 29.499 29.762 0.243 0.000 1.818 268 H HN 0.482 nan 8.280 nan 0.000 0.493 269 P HA 0.086 nan 4.420 nan 0.000 0.271 269 P C 0.828 178.386 177.300 0.431 0.000 1.216 269 P CA -0.400 62.898 63.100 0.330 0.000 0.776 269 P CB 0.867 32.674 31.700 0.179 0.000 0.881 270 K N 3.635 124.258 120.400 0.371 0.000 2.163 270 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 270 K C 1.546 178.364 176.600 0.364 0.000 1.048 270 K CA 2.130 58.656 56.287 0.398 0.000 0.928 270 K CB -0.326 32.297 32.500 0.205 0.000 0.716 270 K HN 0.651 nan 8.250 nan 0.000 0.459 271 E N -0.251 120.082 120.200 0.223 0.000 2.204 271 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 271 E C 1.360 177.995 176.600 0.060 0.000 0.990 271 E CA 0.942 57.431 56.400 0.150 0.000 0.821 271 E CB -0.272 29.482 29.700 0.090 0.000 0.750 271 E HN 0.279 nan 8.360 nan 0.000 0.477 272 R N 0.191 120.646 120.500 -0.076 0.000 2.319 272 R HA 0.036 4.376 4.340 -0.000 0.000 0.204 272 R C -0.003 176.158 176.300 -0.231 0.000 0.954 272 R CA 0.008 55.903 56.100 -0.343 0.000 1.066 272 R CB -0.298 29.618 30.300 -0.640 0.000 0.991 272 R HN 0.231 nan 8.270 nan 0.000 0.486 273 W N 2.730 123.959 121.300 -0.118 0.000 2.322 273 W HA 0.019 4.679 4.660 -0.000 0.000 0.328 273 W C -0.253 176.232 176.519 -0.056 0.000 1.395 273 W CA -0.590 56.743 57.345 -0.019 0.000 1.267 273 W CB 0.229 29.778 29.460 0.147 0.000 1.259 273 W HN -0.130 nan 8.180 nan 0.000 0.560 274 N N 7.677 126.080 118.700 -0.497 0.000 2.485 274 N HA 0.272 5.012 4.740 -0.000 0.000 0.243 274 N C -1.957 173.087 175.510 -0.778 0.000 0.987 274 N CA -2.147 50.540 53.050 -0.604 0.000 0.940 274 N CB 1.762 40.029 38.487 -0.366 0.000 1.122 274 N HN 0.174 nan 8.380 nan 0.000 0.509 275 P HA 0.018 nan 4.420 nan 0.000 0.225 275 P C 0.285 177.400 177.300 -0.309 0.000 1.148 275 P CA 0.864 63.564 63.100 -0.666 0.000 0.779 275 P CB -0.021 31.197 31.700 -0.804 0.000 0.780 276 F N -1.015 118.769 119.950 -0.277 0.000 2.693 276 F HA 0.184 4.711 4.527 -0.000 0.000 0.303 276 F C 0.965 176.675 175.800 -0.150 0.000 1.143 276 F CA 0.387 58.286 58.000 -0.167 0.000 1.389 276 F CB -0.388 38.510 39.000 -0.171 0.000 1.060 276 F HN -0.163 nan 8.300 nan 0.000 0.535 277 L N -0.126 121.073 121.223 -0.041 0.000 2.393 277 L HA 0.283 4.623 4.340 -0.000 0.000 0.260 277 L C 0.053 176.976 176.870 0.089 0.000 1.002 277 L CA -0.969 53.812 54.840 -0.099 0.000 0.818 277 L CB 1.946 43.727 42.059 -0.463 0.000 1.369 277 L HN -0.118 nan 8.230 nan 0.000 0.412 278 D N 1.002 121.525 120.400 0.205 0.000 2.395 278 D HA 0.006 4.646 4.640 -0.000 0.000 0.250 278 D C 0.415 176.932 176.300 0.363 0.000 1.203 278 D CA -0.241 53.921 54.000 0.270 0.000 0.872 278 D CB -0.187 40.755 40.800 0.238 0.000 0.941 278 D HN 0.418 nan 8.370 nan 0.000 0.504 279 M N -1.534 118.338 119.600 0.454 0.000 2.248 279 M HA 0.354 4.834 4.480 -0.000 0.000 0.337 279 M C -0.586 175.955 176.300 0.401 0.000 1.121 279 M CA 0.089 55.703 55.300 0.523 0.000 1.155 279 M CB 0.799 33.771 32.600 0.620 0.000 1.514 279 M HN -0.272 nan 8.290 nan 0.000 0.452 280 T N 1.329 116.068 114.554 0.308 0.000 2.861 280 T HA 0.280 4.630 4.350 -0.000 0.000 0.287 280 T C -1.007 173.610 174.700 -0.139 0.000 1.003 280 T CA -0.680 61.467 62.100 0.078 0.000 0.977 280 T CB 1.809 70.687 68.868 0.017 0.000 0.996 280 T HN 0.762 nan 8.240 nan 0.000 0.448 281 E N 2.759 122.712 120.200 -0.412 0.000 2.194 281 E HA 0.292 4.642 4.350 -0.000 0.000 0.284 281 E C 0.599 176.922 176.600 -0.461 0.000 1.035 281 E CA -0.307 55.603 56.400 -0.816 0.000 0.836 281 E CB 0.432 29.654 29.700 -0.797 0.000 1.070 281 E HN 0.722 nan 8.360 nan 0.000 0.401 282 I N 1.096 121.407 120.570 -0.430 0.000 4.139 282 I HA 0.520 4.690 4.170 -0.000 0.000 0.335 282 I C 0.605 176.585 176.117 -0.227 0.000 1.327 282 I CA -0.263 60.880 61.300 -0.262 0.000 1.112 282 I CB 0.907 38.789 38.000 -0.198 0.000 1.058 282 I HN 0.499 nan 8.210 nan 0.000 0.396 283 G N 1.011 109.644 108.800 -0.278 0.000 2.348 283 G HA2 0.546 4.506 3.960 -0.000 0.000 0.296 283 G HA3 0.546 4.506 3.960 -0.000 0.000 0.296 283 G C -1.613 173.166 174.900 -0.201 0.000 1.258 283 G CA -1.002 43.979 45.100 -0.197 0.000 0.868 283 G HN 0.102 nan 8.290 nan 0.000 0.488 284 R N -1.394 119.026 120.500 -0.133 0.000 2.808 284 R HA 0.624 4.964 4.340 -0.000 0.000 0.272 284 R C -1.325 174.935 176.300 -0.067 0.000 0.995 284 R CA -0.853 55.185 56.100 -0.102 0.000 0.917 284 R CB 2.605 32.853 30.300 -0.087 0.000 1.217 284 R HN 0.319 nan 8.270 nan 0.000 0.471 285 V N 2.563 122.453 119.914 -0.040 0.000 2.334 285 V HA 0.209 4.329 4.120 -0.000 0.000 0.267 285 V C -0.063 176.016 176.094 -0.025 0.000 1.040 285 V CA -0.137 62.151 62.300 -0.020 0.000 0.866 285 V CB 0.732 32.558 31.823 0.006 0.000 1.019 285 V HN 0.666 nan 8.190 nan 0.000 0.468 286 E N 2.765 122.940 120.200 -0.042 0.000 2.249 286 E HA 0.445 4.795 4.350 -0.000 0.000 0.263 286 E C -0.494 176.082 176.600 -0.041 0.000 0.950 286 E CA -0.917 55.452 56.400 -0.052 0.000 0.827 286 E CB 2.174 31.817 29.700 -0.094 0.000 1.220 286 E HN 0.684 nan 8.360 nan 0.000 0.411 287 E N 0.251 120.429 120.200 -0.037 0.000 2.384 287 E HA 0.315 4.665 4.350 -0.000 0.000 0.266 287 E C 0.028 176.611 176.600 -0.029 0.000 1.012 287 E CA 0.443 56.830 56.400 -0.023 0.000 0.901 287 E CB 0.429 30.119 29.700 -0.017 0.000 0.967 287 E HN 0.674 nan 8.360 nan 0.000 0.435 288 G N 3.387 112.184 108.800 -0.005 0.000 2.240 288 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.199 288 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.199 288 G C -1.202 173.723 174.900 0.042 0.000 1.342 288 G CA -0.151 44.956 45.100 0.012 0.000 1.145 288 G HN 0.715 nan 8.290 nan 0.000 0.477 289 E N -1.093 119.159 120.200 0.086 0.000 2.445 289 E HA 0.613 4.963 4.350 -0.000 0.000 0.279 289 E C 0.238 176.951 176.600 0.190 0.000 1.018 289 E CA -0.206 56.254 56.400 0.100 0.000 0.816 289 E CB 1.729 31.469 29.700 0.067 0.000 1.356 289 E HN 2.578 nan 8.360 nan 0.000 0.462 290 G N -0.612 108.263 108.800 0.126 0.000 2.795 290 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.664 290 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.664 290 G C -0.970 174.037 174.900 0.178 0.000 1.381 290 G CA -0.392 44.770 45.100 0.104 0.000 0.853 290 G HN 0.771 nan 8.290 nan 0.000 0.545 291 V N 0.696 120.631 119.914 0.034 0.000 2.540 291 V HA 0.777 4.897 4.120 -0.000 0.000 0.302 291 V C -0.454 175.625 176.094 -0.025 0.000 1.035 291 V CA -0.540 61.820 62.300 0.100 0.000 0.873 291 V CB 1.474 33.311 31.823 0.023 0.000 0.992 291 V HN 0.680 nan 8.190 nan 0.000 0.428 292 F N 3.126 123.063 119.950 -0.021 0.000 2.546 292 F HA 0.779 5.306 4.527 -0.000 0.000 0.320 292 F C -0.088 175.693 175.800 -0.033 0.000 1.076 292 F CA -1.141 56.848 58.000 -0.019 0.000 0.928 292 F CB 2.214 41.203 39.000 -0.018 0.000 1.189 292 F HN 0.122 nan 8.300 nan 0.000 0.465 293 V N 1.894 121.892 119.914 0.140 0.000 2.509 293 V HA 0.295 4.415 4.120 -0.000 0.000 0.289 293 V C -1.208 174.923 176.094 0.061 0.000 1.026 293 V CA -1.121 61.215 62.300 0.059 0.000 0.872 293 V CB 1.236 33.059 31.823 -0.000 0.000 1.017 293 V HN 0.800 nan 8.190 nan 0.000 0.436 294 D N 4.261 124.690 120.400 0.048 0.000 2.716 294 D HA -0.147 4.493 4.640 -0.000 0.000 0.239 294 D C 1.203 177.542 176.300 0.065 0.000 1.125 294 D CA 2.102 56.124 54.000 0.037 0.000 0.681 294 D CB -1.143 39.672 40.800 0.025 0.000 1.070 294 D HN 1.350 nan 8.370 nan 0.000 0.432 295 G N -0.758 108.104 108.800 0.103 0.000 4.365 295 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.214 295 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.214 295 G C 0.550 175.611 174.900 0.268 0.000 1.450 295 G CA 0.484 45.671 45.100 0.144 0.000 0.937 295 G HN 0.550 nan 8.290 nan 0.000 0.625 296 K N 1.258 121.748 120.400 0.150 0.000 2.159 296 K HA 0.475 4.795 4.320 -0.000 0.000 0.242 296 K C 0.587 177.174 176.600 -0.022 0.000 1.043 296 K CA 0.286 56.623 56.287 0.083 0.000 0.856 296 K CB 0.342 32.864 32.500 0.037 0.000 1.072 296 K HN 0.403 nan 8.250 nan 0.000 0.514 297 K N 0.000 120.282 120.400 -0.196 0.000 2.780 297 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 297 K CA 0.000 56.061 56.287 -0.377 0.000 0.838 297 K CB 0.000 32.138 32.500 -0.603 0.000 1.064 297 K HN 0.000 nan 8.250 nan 0.000 0.543