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 1lmk_1_G DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGTEL MKPGRSLKIS cKTTGYIFSN YWIEWVKQRP GHGLEWIGKI DATA SEQUENCE LPGGGSNTYN DKFKGKATFT ADTSSNIAYM QLSSLTSEDS AVYYcARGED DATA SEQUENCE YYAYWYVLDY WGQGTTVTVS SGGGGSXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXD DATA SEQUENCE IELTQSPLSL PVSLGDQASI ScRSSQSLVH SNGNTSLHWY LKKPGQSPKL DATA SEQUENCE LIYKVSTRFS GVPDRFSGSG SGTDFTLKIS RVEAEDLGVY FcSQSTHVPF DATA SEQUENCE TFGSGTKLEL K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.968 176.094 -0.210 0.000 1.182 2 V CA 0.000 62.144 62.300 -0.260 0.000 1.235 2 V CB 0.000 31.464 31.823 -0.599 0.000 1.184 3 Q N 4.648 124.430 119.800 -0.029 0.000 2.375 3 Q HA 0.661 5.000 4.340 -0.002 0.000 0.271 3 Q C -1.543 174.496 176.000 0.065 0.000 1.074 3 Q CA -0.748 55.070 55.803 0.024 0.000 0.808 3 Q CB 2.751 31.509 28.738 0.033 0.000 1.327 3 Q HN 0.858 nan 8.270 nan 0.000 0.441 4 L N 2.041 123.310 121.223 0.077 0.000 2.325 4 L HA 0.460 4.799 4.340 -0.002 0.000 0.281 4 L C -0.335 176.576 176.870 0.069 0.000 1.004 4 L CA -0.418 54.461 54.840 0.065 0.000 0.823 4 L CB 1.806 43.888 42.059 0.038 0.000 1.236 4 L HN 0.425 nan 8.230 nan 0.000 0.415 5 Q N 3.847 123.679 119.800 0.055 0.000 2.320 5 Q HA 0.342 4.681 4.340 -0.002 0.000 0.268 5 Q C -1.235 174.804 176.000 0.065 0.000 1.023 5 Q CA -0.515 55.327 55.803 0.064 0.000 0.744 5 Q CB 2.446 31.215 28.738 0.052 0.000 1.246 5 Q HN 0.614 nan 8.270 nan 0.000 0.462 6 Q N 0.815 120.673 119.800 0.096 0.000 2.214 6 Q HA 0.416 4.755 4.340 -0.002 0.000 0.251 6 Q C 0.114 176.182 176.000 0.113 0.000 0.936 6 Q CA -0.599 55.278 55.803 0.122 0.000 0.894 6 Q CB 1.345 30.186 28.738 0.172 0.000 1.252 6 Q HN 0.618 nan 8.270 nan 0.000 0.448 7 S N 0.344 116.117 115.700 0.122 0.000 2.587 7 S HA 0.261 4.730 4.470 -0.002 0.000 0.260 7 S C 0.630 175.290 174.600 0.100 0.000 1.353 7 S CA -0.502 57.761 58.200 0.105 0.000 0.995 7 S CB 0.188 63.456 63.200 0.114 0.000 0.912 7 S HN 0.734 nan 8.310 nan 0.000 0.568 8 G N -0.180 108.669 108.800 0.081 0.000 2.588 8 G HA2 0.423 4.382 3.960 -0.002 0.000 0.278 8 G HA3 0.423 4.382 3.960 -0.002 0.000 0.278 8 G C -0.321 174.622 174.900 0.071 0.000 1.307 8 G CA -0.786 44.357 45.100 0.072 0.000 1.016 8 G HN 0.741 nan 8.290 nan 0.000 0.503 9 T N 1.529 116.120 114.554 0.062 0.000 2.867 9 T HA 0.181 4.529 4.350 -0.002 0.000 0.297 9 T C -0.131 174.600 174.700 0.052 0.000 0.989 9 T CA 0.468 62.603 62.100 0.058 0.000 1.159 9 T CB 0.437 69.335 68.868 0.049 0.000 0.928 9 T HN 0.339 nan 8.240 nan 0.000 0.538 10 E N 2.817 123.050 120.200 0.054 0.000 2.133 10 E HA 0.231 4.580 4.350 -0.002 0.000 0.274 10 E C -0.662 175.961 176.600 0.039 0.000 0.930 10 E CA -0.717 55.709 56.400 0.042 0.000 0.770 10 E CB 1.920 31.642 29.700 0.037 0.000 1.104 10 E HN 0.382 nan 8.360 nan 0.000 0.403 11 L N 5.188 126.429 121.223 0.031 0.000 2.287 11 L HA 0.292 4.631 4.340 -0.002 0.000 0.280 11 L C -0.843 176.039 176.870 0.021 0.000 1.055 11 L CA -0.177 54.680 54.840 0.027 0.000 0.863 11 L CB 0.226 42.299 42.059 0.024 0.000 1.245 11 L HN 0.431 nan 8.230 nan 0.000 0.432 12 M N 3.856 123.468 119.600 0.021 0.000 2.409 12 M HA 0.419 4.898 4.480 -0.002 0.000 0.329 12 M C 0.121 176.426 176.300 0.009 0.000 1.180 12 M CA -0.631 54.676 55.300 0.012 0.000 1.053 12 M CB 1.530 34.136 32.600 0.009 0.000 1.586 12 M HN 0.316 nan 8.290 nan 0.000 0.461 13 K N 1.764 122.165 120.400 0.003 0.000 2.087 13 K HA 0.541 4.859 4.320 -0.002 0.000 0.255 13 K C -2.414 174.185 176.600 -0.002 0.000 0.988 13 K CA -1.763 54.525 56.287 0.001 0.000 0.915 13 K CB 0.326 32.825 32.500 -0.002 0.000 1.043 13 K HN 0.276 nan 8.250 nan 0.000 0.457 14 P HA 0.118 nan 4.420 nan 0.000 0.275 14 P C 0.584 177.876 177.300 -0.013 0.000 1.227 14 P CA 0.544 63.640 63.100 -0.006 0.000 0.781 14 P CB 0.714 32.411 31.700 -0.004 0.000 0.906 15 G N 2.080 110.869 108.800 -0.018 0.000 2.399 15 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.216 15 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.216 15 G C 0.309 175.193 174.900 -0.028 0.000 1.096 15 G CA -0.507 44.578 45.100 -0.024 0.000 0.650 15 G HN 0.535 nan 8.290 nan 0.000 0.512 16 R N 1.329 121.815 120.500 -0.023 0.000 2.638 16 R HA 0.376 4.715 4.340 -0.002 0.000 0.268 16 R C 0.252 176.530 176.300 -0.037 0.000 1.006 16 R CA 0.918 57.002 56.100 -0.027 0.000 1.088 16 R CB 0.691 30.980 30.300 -0.019 0.000 0.950 16 R HN 0.325 nan 8.270 nan 0.000 0.419 17 S N 2.084 117.757 115.700 -0.045 0.000 2.608 17 S HA 0.645 5.114 4.470 -0.002 0.000 0.291 17 S C -0.733 173.831 174.600 -0.061 0.000 1.146 17 S CA -0.883 57.280 58.200 -0.061 0.000 1.043 17 S CB 0.821 63.980 63.200 -0.067 0.000 1.037 17 S HN 0.464 nan 8.310 nan 0.000 0.520 18 L N 2.983 124.158 121.223 -0.079 0.000 2.424 18 L HA 0.746 5.085 4.340 -0.002 0.000 0.258 18 L C -1.501 175.313 176.870 -0.093 0.000 0.995 18 L CA -0.691 54.106 54.840 -0.072 0.000 0.821 18 L CB 1.907 43.930 42.059 -0.060 0.000 1.383 18 L HN 0.657 nan 8.230 nan 0.000 0.410 19 K N 4.965 125.331 120.400 -0.056 0.000 2.578 19 K HA 0.503 4.821 4.320 -0.002 0.000 0.250 19 K C -1.392 175.241 176.600 0.055 0.000 0.955 19 K CA -0.666 55.601 56.287 -0.033 0.000 0.825 19 K CB 1.334 33.810 32.500 -0.039 0.000 1.151 19 K HN 0.759 nan 8.250 nan 0.000 0.432 20 I N 1.140 121.732 120.570 0.037 0.000 2.428 20 I HA 0.439 4.608 4.170 -0.002 0.000 0.296 20 I C 0.050 176.330 176.117 0.271 0.000 0.985 20 I CA -0.692 60.684 61.300 0.127 0.000 1.260 20 I CB 1.775 39.822 38.000 0.077 0.000 1.389 20 I HN 0.516 nan 8.210 nan 0.000 0.484 21 S N 4.430 120.283 115.700 0.255 0.000 2.638 21 S HA 0.625 5.094 4.470 -0.002 0.000 0.298 21 S C -0.627 174.057 174.600 0.140 0.000 1.111 21 S CA -0.732 57.527 58.200 0.098 0.000 1.027 21 S CB 1.807 64.951 63.200 -0.093 0.000 1.064 21 S HN 0.889 nan 8.310 nan 0.000 0.525 22 c N 3.011 121.628 118.600 0.028 0.000 2.801 22 c HA 0.479 5.048 4.570 -0.002 0.000 0.296 22 c C -0.170 173.905 174.090 -0.026 0.000 1.054 22 c CA -0.635 55.693 56.329 -0.002 0.000 1.442 22 c CB -0.569 41.852 42.510 -0.149 0.000 1.860 22 c HN 0.997 nan 8.230 nan 0.000 0.459 23 K N 4.191 124.579 120.400 -0.020 0.000 2.167 23 K HA 0.133 4.452 4.320 -0.002 0.000 0.275 23 K C 0.751 177.366 176.600 0.025 0.000 1.103 23 K CA 0.253 56.526 56.287 -0.024 0.000 0.963 23 K CB 0.374 32.861 32.500 -0.021 0.000 1.243 23 K HN 0.868 nan 8.250 nan 0.000 0.407 24 T N 0.368 114.976 114.554 0.090 0.000 2.884 24 T HA 0.142 4.491 4.350 -0.002 0.000 0.298 24 T C 0.340 175.077 174.700 0.063 0.000 0.998 24 T CA -0.260 61.935 62.100 0.159 0.000 1.124 24 T CB 1.372 70.445 68.868 0.342 0.000 0.931 24 T HN 0.250 nan 8.240 nan 0.000 0.531 25 T N 1.459 116.065 114.554 0.085 0.000 2.926 25 T HA 0.638 4.987 4.350 -0.002 0.000 0.289 25 T C 1.178 175.928 174.700 0.085 0.000 1.054 25 T CA 0.409 62.526 62.100 0.028 0.000 1.015 25 T CB 0.878 69.757 68.868 0.017 0.000 1.167 25 T HN 1.563 nan 8.240 nan 0.000 0.526 26 G N 1.153 109.971 108.800 0.030 0.000 2.187 26 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.261 26 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.261 26 G C -0.164 174.827 174.900 0.150 0.000 1.000 26 G CA 1.491 46.628 45.100 0.061 0.000 0.718 26 G HN 1.350 nan 8.290 nan 0.000 0.519 27 Y N -3.527 116.773 120.300 -0.001 0.000 2.741 27 Y HA 0.614 5.163 4.550 -0.002 0.000 0.339 27 Y C -0.335 175.617 175.900 0.085 0.000 1.226 27 Y CA -2.475 55.646 58.100 0.034 0.000 1.072 27 Y CB 0.408 38.894 38.460 0.043 0.000 1.331 27 Y HN 0.109 nan 8.280 nan 0.000 0.453 28 I N 4.152 124.696 120.570 -0.043 0.000 2.472 28 I HA -0.009 4.160 4.170 -0.002 0.000 0.305 28 I C 1.162 177.215 176.117 -0.107 0.000 1.196 28 I CA 0.408 61.664 61.300 -0.073 0.000 1.613 28 I CB -0.630 37.380 38.000 0.017 0.000 1.501 28 I HN 0.734 nan 8.210 nan 0.000 0.754 29 F N 4.073 123.733 119.950 -0.484 0.000 2.080 29 F HA -0.449 4.077 4.527 -0.002 0.000 0.289 29 F C 2.468 178.234 175.800 -0.057 0.000 1.101 29 F CA 2.529 60.334 58.000 -0.325 0.000 1.267 29 F CB -0.194 38.657 39.000 -0.248 0.000 0.943 29 F HN 0.417 nan 8.300 nan 0.000 0.508 30 S N -0.314 115.415 115.700 0.048 0.000 2.653 30 S HA -0.121 4.347 4.470 -0.002 0.000 0.233 30 S C 1.275 175.833 174.600 -0.071 0.000 0.970 30 S CA 0.827 58.995 58.200 -0.053 0.000 0.947 30 S CB -0.592 62.615 63.200 0.011 0.000 0.771 30 S HN 0.477 nan 8.310 nan 0.000 0.538 31 N N 0.095 118.765 118.700 -0.050 0.000 2.395 31 N HA 0.131 4.870 4.740 -0.002 0.000 0.175 31 N C -0.653 174.676 175.510 -0.302 0.000 1.029 31 N CA 0.711 53.662 53.050 -0.164 0.000 0.897 31 N CB 0.238 38.581 38.487 -0.240 0.000 0.991 31 N HN 0.351 nan 8.380 nan 0.000 0.441 32 Y N -1.606 118.773 120.300 0.132 0.000 2.477 32 Y HA 0.355 4.904 4.550 -0.002 0.000 0.347 32 Y C -0.843 175.083 175.900 0.043 0.000 0.981 32 Y CA -1.420 56.761 58.100 0.135 0.000 1.033 32 Y CB 0.587 39.119 38.460 0.119 0.000 1.245 32 Y HN -0.094 nan 8.280 nan 0.000 0.455 33 W N 3.698 125.009 121.300 0.018 0.000 2.181 33 W HA 0.325 4.984 4.660 -0.002 0.000 0.335 33 W C -0.336 176.085 176.519 -0.164 0.000 1.310 33 W CA -0.185 57.087 57.345 -0.122 0.000 1.226 33 W CB 0.331 29.683 29.460 -0.180 0.000 1.155 33 W HN 0.150 nan 8.180 nan 0.000 0.565 34 I N 3.776 124.353 120.570 0.011 0.000 2.315 34 I HA 0.118 4.287 4.170 -0.002 0.000 0.291 34 I C 0.242 176.164 176.117 -0.326 0.000 1.006 34 I CA -0.744 60.429 61.300 -0.211 0.000 1.265 34 I CB 0.475 38.284 38.000 -0.318 0.000 1.387 34 I HN 0.458 nan 8.210 nan 0.000 0.475 35 E N 5.709 125.682 120.200 -0.379 0.000 2.204 35 E HA 0.336 4.684 4.350 -0.002 0.000 0.276 35 E C -1.517 174.777 176.600 -0.511 0.000 0.974 35 E CA -0.594 55.603 56.400 -0.337 0.000 0.815 35 E CB 1.554 31.266 29.700 0.020 0.000 1.119 35 E HN 0.343 nan 8.360 nan 0.000 0.393 36 W N 1.184 122.223 121.300 -0.435 0.000 2.551 36 W HA 0.496 5.155 4.660 -0.002 0.000 0.330 36 W C -0.573 175.823 176.519 -0.204 0.000 1.063 36 W CA -0.598 56.592 57.345 -0.259 0.000 1.222 36 W CB 1.478 30.818 29.460 -0.201 0.000 1.349 36 W HN 0.145 nan 8.180 nan 0.000 0.536 37 V N 2.833 122.916 119.914 0.282 0.000 2.760 37 V HA 0.368 4.486 4.120 -0.002 0.000 0.309 37 V C -0.587 175.710 176.094 0.338 0.000 1.077 37 V CA -1.596 60.889 62.300 0.309 0.000 0.910 37 V CB 1.978 34.090 31.823 0.482 0.000 1.008 37 V HN 0.446 nan 8.190 nan 0.000 0.424 38 K N 3.345 123.840 120.400 0.160 0.000 2.185 38 K HA 0.486 4.805 4.320 -0.002 0.000 0.269 38 K C -0.734 175.891 176.600 0.042 0.000 0.987 38 K CA -0.569 55.688 56.287 -0.049 0.000 0.865 38 K CB 1.128 33.602 32.500 -0.044 0.000 1.090 38 K HN 0.569 nan 8.250 nan 0.000 0.450 39 Q N 4.531 124.286 119.800 -0.075 0.000 2.523 39 Q HA 0.180 4.518 4.340 -0.002 0.000 0.251 39 Q C -1.359 174.603 176.000 -0.063 0.000 1.033 39 Q CA -0.382 55.447 55.803 0.042 0.000 0.746 39 Q CB 1.113 29.956 28.738 0.175 0.000 1.189 39 Q HN 0.628 nan 8.270 nan 0.000 0.508 40 R N 3.152 123.630 120.500 -0.037 0.000 2.404 40 R HA 0.451 4.790 4.340 -0.002 0.000 0.291 40 R C -2.278 174.054 176.300 0.053 0.000 1.025 40 R CA -1.730 54.315 56.100 -0.091 0.000 0.991 40 R CB 0.844 30.977 30.300 -0.278 0.000 1.053 40 R HN 0.251 nan 8.270 nan 0.000 0.479 41 P HA -0.021 nan 4.420 nan 0.000 0.261 41 P C 0.161 177.623 177.300 0.271 0.000 1.183 41 P CA 0.976 64.148 63.100 0.120 0.000 0.761 41 P CB 0.586 32.331 31.700 0.076 0.000 0.785 42 G N 1.171 110.076 108.800 0.176 0.000 2.168 42 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.263 42 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.263 42 G C 0.031 174.952 174.900 0.035 0.000 0.977 42 G CA 0.169 45.326 45.100 0.095 0.000 0.659 42 G HN 0.656 nan 8.290 nan 0.000 0.533 43 H N -1.161 117.928 119.070 0.032 0.000 2.797 43 H HA 0.665 5.220 4.556 -0.002 0.000 0.362 43 H C 1.275 176.631 175.328 0.047 0.000 1.183 43 H CA 0.166 56.239 56.048 0.042 0.000 1.197 43 H CB 0.916 30.709 29.762 0.052 0.000 1.835 43 H HN 0.285 nan 8.280 nan 0.000 0.567 44 G N -0.168 108.744 108.800 0.187 0.000 3.107 44 G HA2 0.308 4.267 3.960 -0.002 0.000 0.155 44 G HA3 0.308 4.267 3.960 -0.002 0.000 0.155 44 G C -0.613 174.374 174.900 0.144 0.000 1.875 44 G CA -0.217 44.958 45.100 0.125 0.000 1.004 44 G HN 0.371 nan 8.290 nan 0.000 0.480 45 L N -0.434 120.878 121.223 0.148 0.000 2.401 45 L HA 0.565 4.903 4.340 -0.002 0.000 0.266 45 L C -0.812 176.188 176.870 0.216 0.000 0.991 45 L CA -0.520 54.430 54.840 0.183 0.000 0.818 45 L CB 2.627 44.782 42.059 0.160 0.000 1.321 45 L HN 0.432 nan 8.230 nan 0.000 0.413 46 E N 0.709 121.058 120.200 0.249 0.000 2.312 46 E HA 0.268 4.617 4.350 -0.002 0.000 0.267 46 E C -1.900 174.878 176.600 0.296 0.000 0.894 46 E CA -0.728 55.849 56.400 0.295 0.000 0.773 46 E CB 2.863 32.782 29.700 0.365 0.000 1.241 46 E HN 0.451 nan 8.360 nan 0.000 0.432 47 W N 4.698 126.067 121.300 0.115 0.000 2.283 47 W HA 0.353 5.012 4.660 -0.002 0.000 0.317 47 W C 0.006 176.516 176.519 -0.015 0.000 1.042 47 W CA -0.328 57.056 57.345 0.066 0.000 1.348 47 W CB 0.211 29.716 29.460 0.076 0.000 1.216 47 W HN 0.619 nan 8.180 nan 0.000 0.404 48 I N 4.471 124.702 120.570 -0.565 0.000 2.133 48 I HA 0.077 4.246 4.170 -0.002 0.000 0.238 48 I C 1.565 177.316 176.117 -0.611 0.000 1.074 48 I CA 1.688 62.504 61.300 -0.807 0.000 1.342 48 I CB -0.648 37.018 38.000 -0.557 0.000 1.053 48 I HN 0.551 nan 8.210 nan 0.000 0.404 49 G N 0.289 108.474 108.800 -1.026 0.000 2.335 49 G HA2 0.359 4.318 3.960 -0.002 0.000 0.291 49 G HA3 0.359 4.318 3.960 -0.002 0.000 0.291 49 G C -1.763 172.524 174.900 -1.023 0.000 1.261 49 G CA -0.508 43.856 45.100 -1.228 0.000 0.871 49 G HN 0.251 nan 8.290 nan 0.000 0.491 50 K N -1.240 118.755 120.400 -0.674 0.000 2.551 50 K HA 0.788 5.107 4.320 -0.002 0.000 0.269 50 K C -1.777 174.807 176.600 -0.027 0.000 0.949 50 K CA -0.936 55.123 56.287 -0.379 0.000 0.849 50 K CB 2.673 35.118 32.500 -0.092 0.000 1.411 50 K HN 0.806 nan 8.250 nan 0.000 0.432 51 I N 1.730 122.400 120.570 0.168 0.000 2.730 51 I HA 0.356 4.525 4.170 -0.002 0.000 0.298 51 I C -1.659 174.496 176.117 0.062 0.000 1.089 51 I CA -1.564 59.877 61.300 0.235 0.000 1.041 51 I CB 2.124 40.201 38.000 0.128 0.000 1.235 51 I HN 0.645 nan 8.210 nan 0.000 0.423 52 L N 9.060 129.929 121.223 -0.591 0.000 2.283 52 L HA 0.630 4.969 4.340 -0.002 0.000 0.281 52 L C -2.473 174.121 176.870 -0.460 0.000 1.033 52 L CA -2.598 51.657 54.840 -0.975 0.000 0.848 52 L CB 0.455 41.493 42.059 -1.700 0.000 1.226 52 L HN 0.307 nan 8.230 nan 0.000 0.429 53 P HA 0.441 nan 4.420 nan 0.000 0.269 53 P C 0.493 177.744 177.300 -0.081 0.000 1.215 53 P CA 0.625 63.639 63.100 -0.143 0.000 0.780 53 P CB 0.934 32.478 31.700 -0.261 0.000 0.898 54 G N 1.256 110.069 108.800 0.022 0.000 4.240 54 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.254 54 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.254 54 G C 1.387 176.277 174.900 -0.017 0.000 1.712 54 G CA 0.276 45.383 45.100 0.011 0.000 1.374 54 G HN 0.704 nan 8.290 nan 0.000 0.631 55 G N 0.565 109.323 108.800 -0.070 0.000 2.446 55 G HA2 0.343 4.302 3.960 -0.002 0.000 0.217 55 G HA3 0.343 4.302 3.960 -0.002 0.000 0.217 55 G C 2.141 177.014 174.900 -0.045 0.000 1.168 55 G CA 2.662 47.722 45.100 -0.067 0.000 0.771 55 G HN 2.580 nan 8.290 nan 0.000 0.551 56 G N -1.205 107.553 108.800 -0.069 0.000 2.137 56 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.237 56 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.237 56 G C 0.366 175.265 174.900 -0.001 0.000 1.002 56 G CA 0.729 45.828 45.100 -0.001 0.000 0.702 56 G HN 1.007 nan 8.290 nan 0.000 0.515 57 S N -0.056 115.585 115.700 -0.099 0.000 2.548 57 S HA 0.626 5.095 4.470 -0.002 0.000 0.277 57 S C 0.184 174.825 174.600 0.068 0.000 1.315 57 S CA -0.229 57.945 58.200 -0.043 0.000 1.050 57 S CB 0.485 63.599 63.200 -0.144 0.000 0.918 57 S HN 0.461 nan 8.310 nan 0.000 0.497 58 N N 1.694 120.533 118.700 0.232 0.000 2.262 58 N HA 0.553 5.292 4.740 -0.002 0.000 0.295 58 N C -1.505 174.119 175.510 0.190 0.000 1.161 58 N CA -0.508 52.699 53.050 0.262 0.000 0.767 58 N CB 2.126 40.693 38.487 0.133 0.000 1.499 58 N HN 0.457 nan 8.380 nan 0.000 0.476 59 T N 1.144 115.722 114.554 0.040 0.000 2.881 59 T HA 0.561 4.909 4.350 -0.002 0.000 0.290 59 T C -1.305 173.333 174.700 -0.103 0.000 1.000 59 T CA -0.351 61.776 62.100 0.045 0.000 0.978 59 T CB 0.618 69.547 68.868 0.102 0.000 0.997 59 T HN 0.248 nan 8.240 nan 0.000 0.443 60 Y N 1.376 121.815 120.300 0.232 0.000 2.536 60 Y HA 0.507 5.056 4.550 -0.002 0.000 0.347 60 Y C 0.380 176.420 175.900 0.233 0.000 1.000 60 Y CA -1.321 56.880 58.100 0.169 0.000 1.051 60 Y CB 1.301 39.837 38.460 0.126 0.000 1.259 60 Y HN 0.479 nan 8.280 nan 0.000 0.468 61 N N 2.073 121.012 118.700 0.398 0.000 2.420 61 N HA 0.000 4.739 4.740 -0.002 0.000 0.262 61 N C 0.487 176.238 175.510 0.402 0.000 1.144 61 N CA 0.305 53.656 53.050 0.501 0.000 0.952 61 N CB 0.592 39.438 38.487 0.599 0.000 1.081 61 N HN 0.652 nan 8.380 nan 0.000 0.480 62 D N 2.812 123.386 120.400 0.290 0.000 2.248 62 D HA -0.301 4.338 4.640 -0.002 0.000 0.191 62 D C 1.387 177.757 176.300 0.116 0.000 1.013 62 D CA 1.583 55.687 54.000 0.175 0.000 0.883 62 D CB 0.101 40.978 40.800 0.128 0.000 0.915 62 D HN 0.767 nan 8.370 nan 0.000 0.448 63 K N -0.440 120.037 120.400 0.128 0.000 2.152 63 K HA -0.139 4.180 4.320 -0.002 0.000 0.206 63 K C 1.599 178.046 176.600 -0.255 0.000 1.048 63 K CA 1.056 57.301 56.287 -0.070 0.000 0.933 63 K CB -0.217 32.217 32.500 -0.111 0.000 0.721 63 K HN 0.121 nan 8.250 nan 0.000 0.447 64 F N 1.298 121.280 119.950 0.052 0.000 2.727 64 F HA 0.222 4.748 4.527 -0.002 0.000 0.302 64 F C 0.143 175.865 175.800 -0.130 0.000 1.097 64 F CA -0.172 57.826 58.000 -0.003 0.000 1.330 64 F CB 0.281 39.315 39.000 0.056 0.000 1.084 64 F HN -0.276 nan 8.300 nan 0.000 0.578 65 K N 0.719 121.114 120.400 -0.009 0.000 2.436 65 K HA 0.316 4.634 4.320 -0.002 0.000 0.282 65 K C 1.117 177.606 176.600 -0.185 0.000 1.044 65 K CA 0.884 57.052 56.287 -0.198 0.000 1.028 65 K CB 0.173 32.613 32.500 -0.100 0.000 0.919 65 K HN 0.368 nan 8.250 nan 0.000 0.474 66 G N 2.709 111.360 108.800 -0.248 0.000 2.259 66 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.217 66 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.217 66 G C 0.949 175.750 174.900 -0.165 0.000 1.001 66 G CA 0.472 45.464 45.100 -0.180 0.000 0.627 66 G HN 0.559 nan 8.290 nan 0.000 0.501 67 K N 0.954 121.263 120.400 -0.152 0.000 2.286 67 K HA 0.727 5.046 4.320 -0.002 0.000 0.203 67 K C 1.094 177.613 176.600 -0.136 0.000 1.078 67 K CA 1.565 57.794 56.287 -0.096 0.000 0.957 67 K CB 0.102 32.594 32.500 -0.013 0.000 1.018 67 K HN 1.065 nan 8.250 nan 0.000 0.484 68 A N 0.547 123.258 122.820 -0.183 0.000 2.318 68 A HA 0.657 4.975 4.320 -0.002 0.000 0.324 68 A C -1.046 176.181 177.584 -0.596 0.000 1.170 68 A CA -0.510 51.317 52.037 -0.350 0.000 0.810 68 A CB 1.140 19.973 19.000 -0.279 0.000 1.198 68 A HN 0.215 nan 8.150 nan 0.000 0.484 69 T N 2.526 116.743 114.554 -0.562 0.000 2.848 69 T HA 0.615 4.964 4.350 -0.002 0.000 0.285 69 T C -0.870 173.578 174.700 -0.419 0.000 0.995 69 T CA -0.049 61.796 62.100 -0.424 0.000 0.970 69 T CB 0.452 69.177 68.868 -0.237 0.000 0.976 69 T HN 0.354 nan 8.240 nan 0.000 0.441 70 F N 1.132 121.205 119.950 0.205 0.000 2.450 70 F HA 0.828 5.354 4.527 -0.002 0.000 0.328 70 F C 1.040 176.916 175.800 0.127 0.000 1.068 70 F CA -0.776 57.268 58.000 0.073 0.000 1.007 70 F CB 1.659 40.687 39.000 0.046 0.000 1.251 70 F HN 0.387 nan 8.300 nan 0.000 0.492 71 T N 0.265 115.066 114.554 0.412 0.000 2.886 71 T HA 0.721 5.070 4.350 -0.002 0.000 0.330 71 T C -1.814 173.155 174.700 0.448 0.000 1.488 71 T CA -0.786 61.520 62.100 0.343 0.000 1.054 71 T CB 1.807 70.820 68.868 0.241 0.000 1.348 71 T HN 0.842 nan 8.240 nan 0.000 0.489 72 A N 1.632 124.686 122.820 0.390 0.000 2.437 72 A HA 0.641 4.960 4.320 -0.002 0.000 0.293 72 A C -1.530 176.286 177.584 0.387 0.000 1.038 72 A CA -0.570 51.735 52.037 0.447 0.000 0.708 72 A CB 1.478 20.704 19.000 0.378 0.000 1.251 72 A HN 0.640 nan 8.150 nan 0.000 0.409 73 D N 3.049 123.645 120.400 0.326 0.000 2.518 73 D HA 0.229 4.868 4.640 -0.002 0.000 0.230 73 D C 1.651 177.904 176.300 -0.078 0.000 1.138 73 D CA 0.583 54.674 54.000 0.152 0.000 0.964 73 D CB 0.697 41.608 40.800 0.185 0.000 1.011 73 D HN 0.601 nan 8.370 nan 0.000 0.517 74 T N -0.468 114.111 114.554 0.042 0.000 2.969 74 T HA -0.230 4.119 4.350 -0.002 0.000 0.271 74 T C 1.780 176.377 174.700 -0.172 0.000 1.127 74 T CA 1.632 63.684 62.100 -0.080 0.000 1.102 74 T CB -0.043 68.905 68.868 0.134 0.000 0.855 74 T HN 0.190 nan 8.240 nan 0.000 0.536 75 S N 2.212 117.845 115.700 -0.110 0.000 2.338 75 S HA -0.136 4.333 4.470 -0.002 0.000 0.218 75 S C 2.358 176.862 174.600 -0.159 0.000 1.032 75 S CA 1.638 59.780 58.200 -0.096 0.000 0.999 75 S CB -0.929 62.243 63.200 -0.047 0.000 0.905 75 S HN 0.825 nan 8.310 nan 0.000 0.439 76 S N 0.940 116.535 115.700 -0.176 0.000 2.496 76 S HA 0.149 4.618 4.470 -0.002 0.000 0.224 76 S C 0.691 175.058 174.600 -0.389 0.000 0.996 76 S CA 0.736 58.814 58.200 -0.204 0.000 0.927 76 S CB -0.580 62.559 63.200 -0.103 0.000 0.774 76 S HN 0.607 nan 8.310 nan 0.000 0.524 77 N N 0.347 118.585 118.700 -0.769 0.000 2.850 77 N HA -0.107 4.631 4.740 -0.002 0.000 0.249 77 N C -0.919 173.999 175.510 -0.985 0.000 1.060 77 N CA 1.016 53.146 53.050 -1.534 0.000 0.825 77 N CB -1.931 36.095 38.487 -0.769 0.000 1.132 77 N HN 0.610 nan 8.380 nan 0.000 0.564 78 I N 0.342 120.609 120.570 -0.504 0.000 2.336 78 I HA 0.549 4.718 4.170 -0.002 0.000 0.292 78 I C 0.724 176.795 176.117 -0.077 0.000 0.991 78 I CA -0.724 60.444 61.300 -0.220 0.000 1.227 78 I CB 1.553 39.388 38.000 -0.276 0.000 1.366 78 I HN 0.116 nan 8.210 nan 0.000 0.466 79 A N 6.452 129.312 122.820 0.067 0.000 2.306 79 A HA 0.797 5.116 4.320 -0.002 0.000 0.330 79 A C -1.373 176.254 177.584 0.071 0.000 1.146 79 A CA -0.247 51.928 52.037 0.231 0.000 0.827 79 A CB 0.730 19.917 19.000 0.311 0.000 1.178 79 A HN 0.609 nan 8.150 nan 0.000 0.490 80 Y N -0.368 120.231 120.300 0.499 0.000 2.570 80 Y HA 0.692 5.241 4.550 -0.002 0.000 0.345 80 Y C 0.022 175.934 175.900 0.020 0.000 1.014 80 Y CA -0.751 57.538 58.100 0.316 0.000 1.063 80 Y CB 2.291 40.839 38.460 0.147 0.000 1.272 80 Y HN 0.591 nan 8.280 nan 0.000 0.477 81 M N 2.542 122.007 119.600 -0.225 0.000 2.124 81 M HA 0.277 4.756 4.480 -0.002 0.000 0.280 81 M C -1.704 174.396 176.300 -0.335 0.000 0.954 81 M CA -0.398 54.548 55.300 -0.590 0.000 0.958 81 M CB 1.743 33.475 32.600 -1.446 0.000 1.611 81 M HN 0.816 nan 8.290 nan 0.000 0.449 82 Q N 4.298 123.942 119.800 -0.261 0.000 2.257 82 Q HA 0.599 4.938 4.340 -0.002 0.000 0.255 82 Q C -1.711 174.139 176.000 -0.250 0.000 0.920 82 Q CA -0.504 55.172 55.803 -0.212 0.000 0.927 82 Q CB 1.447 30.091 28.738 -0.157 0.000 1.229 82 Q HN 0.727 nan 8.270 nan 0.000 0.433 83 L N 3.355 124.445 121.223 -0.220 0.000 2.280 83 L HA 0.380 4.719 4.340 -0.002 0.000 0.287 83 L C 0.206 176.995 176.870 -0.135 0.000 1.023 83 L CA -0.642 54.082 54.840 -0.193 0.000 0.819 83 L CB 1.537 43.460 42.059 -0.227 0.000 1.212 83 L HN 0.689 nan 8.230 nan 0.000 0.420 84 S N 1.078 116.705 115.700 -0.122 0.000 2.624 84 S HA 0.206 4.675 4.470 -0.002 0.000 0.263 84 S C 0.493 175.048 174.600 -0.074 0.000 1.287 84 S CA -0.746 57.395 58.200 -0.099 0.000 0.990 84 S CB 0.992 64.129 63.200 -0.106 0.000 0.950 84 S HN 0.592 nan 8.310 nan 0.000 0.561 85 S N 0.963 116.625 115.700 -0.064 0.000 3.843 85 S HA -0.131 4.338 4.470 -0.002 0.000 0.153 85 S C 0.226 174.802 174.600 -0.039 0.000 0.375 85 S CA 0.173 58.344 58.200 -0.049 0.000 1.383 85 S CB -1.693 61.477 63.200 -0.050 0.000 1.467 85 S HN 0.563 nan 8.310 nan 0.000 0.283 86 L N 2.861 124.064 121.223 -0.032 0.000 2.455 86 L HA 0.240 4.579 4.340 -0.002 0.000 0.272 86 L C 1.193 178.057 176.870 -0.010 0.000 1.174 86 L CA 0.002 54.832 54.840 -0.016 0.000 0.869 86 L CB 0.144 42.196 42.059 -0.011 0.000 1.130 86 L HN 0.640 nan 8.230 nan 0.000 0.474 87 T N -2.191 112.362 114.554 -0.002 0.000 2.916 87 T HA 0.264 4.613 4.350 -0.002 0.000 0.292 87 T C 0.951 175.659 174.700 0.012 0.000 1.064 87 T CA -0.213 61.886 62.100 -0.002 0.000 1.011 87 T CB 1.718 70.579 68.868 -0.012 0.000 1.152 87 T HN 0.562 nan 8.240 nan 0.000 0.510 88 S N 0.117 115.824 115.700 0.012 0.000 2.442 88 S HA -0.116 4.352 4.470 -0.002 0.000 0.236 88 S C 1.353 175.963 174.600 0.017 0.000 1.007 88 S CA 0.595 58.806 58.200 0.019 0.000 0.965 88 S CB -0.620 62.590 63.200 0.017 0.000 0.773 88 S HN 0.741 nan 8.310 nan 0.000 0.504 89 E N 1.550 121.755 120.200 0.008 0.000 2.409 89 E HA -0.073 4.276 4.350 -0.002 0.000 0.198 89 E C 0.709 177.323 176.600 0.024 0.000 1.024 89 E CA 0.669 57.066 56.400 -0.006 0.000 0.861 89 E CB -0.314 29.373 29.700 -0.022 0.000 0.788 89 E HN 0.640 nan 8.360 nan 0.000 0.521 90 D N 0.341 120.780 120.400 0.065 0.000 2.348 90 D HA 0.004 4.643 4.640 -0.002 0.000 0.211 90 D C 0.172 176.595 176.300 0.205 0.000 0.998 90 D CA 0.256 54.353 54.000 0.161 0.000 0.873 90 D CB 0.164 41.036 40.800 0.119 0.000 0.925 90 D HN -0.119 nan 8.370 nan 0.000 0.524 91 S N 0.540 116.300 115.700 0.101 0.000 2.510 91 S HA 0.514 4.983 4.470 -0.002 0.000 0.279 91 S C 0.310 174.918 174.600 0.013 0.000 1.284 91 S CA -0.236 58.013 58.200 0.082 0.000 1.059 91 S CB 1.156 64.382 63.200 0.043 0.000 0.901 91 S HN 0.359 nan 8.310 nan 0.000 0.491 92 A N 3.004 125.812 122.820 -0.020 0.000 2.361 92 A HA 0.555 4.873 4.320 -0.002 0.000 0.297 92 A C -1.553 175.885 177.584 -0.242 0.000 1.036 92 A CA -0.703 51.212 52.037 -0.203 0.000 0.589 92 A CB 0.409 19.164 19.000 -0.408 0.000 1.418 92 A HN 0.532 nan 8.150 nan 0.000 0.539 93 V N 0.930 120.642 119.914 -0.336 0.000 2.394 93 V HA 0.548 4.667 4.120 -0.002 0.000 0.282 93 V C -1.067 174.688 176.094 -0.564 0.000 1.031 93 V CA -0.069 62.026 62.300 -0.342 0.000 0.881 93 V CB 0.826 32.439 31.823 -0.350 0.000 0.982 93 V HN 0.668 nan 8.190 nan 0.000 0.451 94 Y N 4.123 124.263 120.300 -0.267 0.000 2.446 94 Y HA 0.724 5.273 4.550 -0.002 0.000 0.338 94 Y C -0.436 175.375 175.900 -0.149 0.000 1.055 94 Y CA -0.473 57.557 58.100 -0.117 0.000 1.101 94 Y CB 1.792 40.293 38.460 0.068 0.000 1.221 94 Y HN 0.529 nan 8.280 nan 0.000 0.460 95 Y N -0.041 120.523 120.300 0.440 0.000 2.615 95 Y HA 0.632 5.181 4.550 -0.002 0.000 0.341 95 Y C -0.489 175.467 175.900 0.093 0.000 1.089 95 Y CA -1.701 56.576 58.100 0.295 0.000 1.049 95 Y CB 1.598 40.291 38.460 0.389 0.000 1.296 95 Y HN 0.732 nan 8.280 nan 0.000 0.470 96 c N 0.256 118.818 118.600 -0.064 0.000 2.802 96 c HA 1.048 5.616 4.570 -0.002 0.000 0.307 96 c C -0.557 173.188 174.090 -0.574 0.000 1.222 96 c CA -0.974 54.945 56.329 -0.682 0.000 1.580 96 c CB 0.819 42.614 42.510 -1.192 0.000 2.119 96 c HN 1.125 nan 8.230 nan 0.000 0.479 97 A N 2.310 124.703 122.820 -0.712 0.000 2.517 97 A HA 0.774 5.093 4.320 -0.002 0.000 0.297 97 A C -0.644 176.652 177.584 -0.480 0.000 1.050 97 A CA -0.475 51.103 52.037 -0.765 0.000 0.694 97 A CB 1.133 19.272 19.000 -1.435 0.000 1.277 97 A HN 1.033 nan 8.150 nan 0.000 0.400 98 R N 1.283 121.594 120.500 -0.315 0.000 2.489 98 R HA 0.396 4.735 4.340 -0.002 0.000 0.287 98 R C 0.546 176.744 176.300 -0.169 0.000 1.053 98 R CA 1.196 57.171 56.100 -0.209 0.000 1.036 98 R CB 0.794 30.933 30.300 -0.268 0.000 0.966 98 R HN 0.963 nan 8.270 nan 0.000 0.432 99 G N 2.676 111.432 108.800 -0.073 0.000 3.267 99 G HA2 0.029 3.988 3.960 -0.002 0.000 0.200 99 G HA3 0.029 3.988 3.960 -0.002 0.000 0.200 99 G C -0.700 174.226 174.900 0.044 0.000 1.603 99 G CA -0.360 44.721 45.100 -0.033 0.000 0.753 99 G HN 0.651 nan 8.290 nan 0.000 0.755 100 E N 1.480 121.450 120.200 -0.383 0.000 2.534 100 E HA 0.016 4.365 4.350 -0.002 0.000 0.264 100 E C -0.320 176.526 176.600 0.411 0.000 0.981 100 E CA 0.014 56.231 56.400 -0.305 0.000 0.948 100 E CB 0.368 29.456 29.700 -1.020 0.000 0.934 100 E HN 0.453 nan 8.360 nan 0.000 0.459 101 D N 3.214 123.959 120.400 0.574 0.000 2.329 101 D HA -0.095 4.544 4.640 -0.002 0.000 0.246 101 D C 0.726 177.234 176.300 0.348 0.000 1.111 101 D CA -0.371 53.956 54.000 0.545 0.000 0.941 101 D CB 0.585 41.742 40.800 0.596 0.000 1.169 101 D HN 0.610 nan 8.370 nan 0.000 0.441 102 Y N 2.122 122.466 120.300 0.073 0.000 2.241 102 Y HA -0.245 4.304 4.550 -0.002 0.000 0.286 102 Y C 0.893 176.720 175.900 -0.121 0.000 1.166 102 Y CA 1.502 59.582 58.100 -0.033 0.000 1.203 102 Y CB -0.363 37.998 38.460 -0.165 0.000 0.977 102 Y HN 0.433 nan 8.280 nan 0.000 0.529 103 Y N 0.321 120.844 120.300 0.372 0.000 2.462 103 Y HA 0.395 4.944 4.550 -0.002 0.000 0.293 103 Y C 1.493 177.543 175.900 0.250 0.000 1.195 103 Y CA 0.050 58.359 58.100 0.349 0.000 1.276 103 Y CB -0.723 37.959 38.460 0.370 0.000 1.082 103 Y HN 0.219 nan 8.280 nan 0.000 0.514 104 A N -1.104 121.827 122.820 0.185 0.000 2.748 104 A HA -0.327 3.992 4.320 -0.002 0.000 0.297 104 A C 0.446 178.025 177.584 -0.010 0.000 1.508 104 A CA 1.639 53.707 52.037 0.051 0.000 0.799 104 A CB -2.348 16.606 19.000 -0.076 0.000 1.011 104 A HN 0.649 nan 8.150 nan 0.000 0.500 105 Y N -2.439 118.017 120.300 0.260 0.000 2.581 105 Y HA 0.267 4.815 4.550 -0.002 0.000 0.271 105 Y C 1.064 177.152 175.900 0.313 0.000 1.100 105 Y CA 0.834 59.084 58.100 0.249 0.000 1.281 105 Y CB 0.370 38.977 38.460 0.246 0.000 1.237 105 Y HN 0.720 nan 8.280 nan 0.000 0.514 106 W N 0.679 122.167 121.300 0.312 0.000 2.520 106 W HA 0.439 5.098 4.660 -0.002 0.000 0.323 106 W C -1.926 174.744 176.519 0.252 0.000 1.062 106 W CA -0.564 56.936 57.345 0.259 0.000 1.215 106 W CB 1.542 31.169 29.460 0.279 0.000 1.340 106 W HN -0.113 nan 8.180 nan 0.000 0.516 107 Y N 5.278 125.156 120.300 -0.704 0.000 2.265 107 Y HA 0.418 4.967 4.550 -0.002 0.000 0.324 107 Y C -1.818 173.672 175.900 -0.683 0.000 1.197 107 Y CA -1.318 56.473 58.100 -0.515 0.000 1.318 107 Y CB 0.091 38.373 38.460 -0.296 0.000 1.223 107 Y HN 0.191 nan 8.280 nan 0.000 0.419 108 V N 5.528 125.285 119.914 -0.262 0.000 3.077 108 V HA 0.349 4.468 4.120 -0.002 0.000 0.299 108 V C -0.682 175.396 176.094 -0.026 0.000 1.276 108 V CA -1.160 60.987 62.300 -0.256 0.000 0.993 108 V CB 2.846 34.372 31.823 -0.495 0.000 1.076 108 V HN 0.519 nan 8.190 nan 0.000 0.434 109 L N 3.316 124.547 121.223 0.013 0.000 2.375 109 L HA 0.279 4.618 4.340 -0.002 0.000 0.276 109 L C 0.734 177.651 176.870 0.078 0.000 1.162 109 L CA -0.235 54.574 54.840 -0.051 0.000 0.991 109 L CB 0.235 42.250 42.059 -0.073 0.000 1.315 109 L HN 0.957 nan 8.230 nan 0.000 0.431 110 D N 0.776 121.156 120.400 -0.034 0.000 2.197 110 D HA -0.117 4.522 4.640 -0.002 0.000 0.212 110 D C 0.177 176.275 176.300 -0.336 0.000 0.963 110 D CA 0.822 54.742 54.000 -0.134 0.000 0.864 110 D CB -0.068 40.605 40.800 -0.212 0.000 1.009 110 D HN 0.165 nan 8.370 nan 0.000 0.479 111 Y N -0.489 119.785 120.300 -0.042 0.000 2.326 111 Y HA 0.411 4.960 4.550 -0.002 0.000 0.337 111 Y C -0.377 175.424 175.900 -0.164 0.000 1.023 111 Y CA -1.088 56.991 58.100 -0.035 0.000 1.143 111 Y CB 0.781 39.158 38.460 -0.138 0.000 1.183 111 Y HN -0.115 nan 8.280 nan 0.000 0.485 112 W N 1.382 122.684 121.300 0.003 0.000 2.578 112 W HA 0.660 5.319 4.660 -0.002 0.000 0.346 112 W C 0.512 177.048 176.519 0.027 0.000 1.075 112 W CA -0.835 56.487 57.345 -0.038 0.000 1.233 112 W CB 1.415 30.792 29.460 -0.139 0.000 1.358 112 W HN 0.676 nan 8.180 nan 0.000 0.574 113 G N 1.003 109.926 108.800 0.206 0.000 2.588 113 G HA2 0.207 4.165 3.960 -0.002 0.000 0.281 113 G HA3 0.207 4.165 3.960 -0.002 0.000 0.281 113 G C 0.377 175.469 174.900 0.320 0.000 1.236 113 G CA -0.447 44.772 45.100 0.198 0.000 0.969 113 G HN 0.512 nan 8.290 nan 0.000 0.504 114 Q N -0.023 119.934 119.800 0.262 0.000 2.365 114 Q HA 0.255 4.594 4.340 -0.002 0.000 0.203 114 Q C 0.753 176.963 176.000 0.349 0.000 0.929 114 Q CA 0.679 56.648 55.803 0.277 0.000 0.948 114 Q CB -0.499 28.346 28.738 0.179 0.000 1.043 114 Q HN 1.665 nan 8.270 nan 0.000 0.505 115 G N 0.806 109.856 108.800 0.416 0.000 2.750 115 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.686 115 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.686 115 G C -0.809 174.135 174.900 0.074 0.000 1.395 115 G CA -0.061 45.124 45.100 0.142 0.000 0.918 115 G HN 0.282 nan 8.290 nan 0.000 0.594 116 T N 1.991 116.570 114.554 0.042 0.000 2.812 116 T HA 0.629 4.978 4.350 -0.002 0.000 0.282 116 T C 0.307 175.062 174.700 0.092 0.000 0.990 116 T CA -0.194 61.969 62.100 0.105 0.000 0.960 116 T CB 1.688 70.658 68.868 0.170 0.000 0.948 116 T HN 0.736 nan 8.240 nan 0.000 0.438 117 T N 3.438 118.036 114.554 0.074 0.000 2.727 117 T HA 0.407 4.756 4.350 -0.002 0.000 0.298 117 T C 0.054 174.817 174.700 0.105 0.000 0.942 117 T CA -0.393 61.748 62.100 0.068 0.000 0.997 117 T CB 0.143 69.037 68.868 0.042 0.000 0.917 117 T HN 0.355 nan 8.240 nan 0.000 0.487 118 V N 4.647 124.659 119.914 0.162 0.000 2.347 118 V HA 0.390 4.509 4.120 -0.002 0.000 0.280 118 V C 0.402 176.566 176.094 0.117 0.000 1.021 118 V CA -0.801 61.591 62.300 0.155 0.000 0.847 118 V CB 1.355 33.313 31.823 0.225 0.000 0.990 118 V HN 0.840 nan 8.190 nan 0.000 0.444 119 T N 4.425 119.024 114.554 0.074 0.000 2.874 119 T HA 0.335 4.683 4.350 -0.002 0.000 0.321 119 T C -0.041 174.686 174.700 0.044 0.000 1.075 119 T CA -0.321 61.811 62.100 0.054 0.000 0.966 119 T CB 1.099 69.992 68.868 0.041 0.000 1.001 119 T HN 0.350 nan 8.240 nan 0.000 0.476 120 V N 4.450 124.390 119.914 0.044 0.000 2.397 120 V HA 0.089 4.207 4.120 -0.002 0.000 0.262 120 V C 1.201 177.309 176.094 0.023 0.000 1.047 120 V CA -0.549 61.769 62.300 0.030 0.000 1.003 120 V CB 0.141 31.982 31.823 0.030 0.000 1.037 120 V HN 1.043 nan 8.190 nan 0.000 0.480 121 S N 3.461 119.173 115.700 0.019 0.000 3.806 121 S HA 0.039 4.508 4.470 -0.002 0.000 0.218 121 S C 0.538 175.146 174.600 0.013 0.000 1.146 121 S CA -0.240 57.969 58.200 0.016 0.000 1.030 121 S CB -0.773 62.435 63.200 0.014 0.000 1.617 121 S HN 0.859 nan 8.310 nan 0.000 0.487 122 S N 1.212 116.921 115.700 0.015 0.000 2.512 122 S HA 0.717 5.186 4.470 -0.002 0.000 0.291 122 S C 0.182 174.791 174.600 0.015 0.000 1.151 122 S CA -0.627 57.581 58.200 0.013 0.000 1.120 122 S CB 0.795 64.002 63.200 0.012 0.000 1.029 122 S HN 0.874 nan 8.310 nan 0.000 0.485 123 G N -0.048 108.761 108.800 0.014 0.000 2.667 123 G HA2 0.689 4.647 3.960 -0.002 0.000 0.298 123 G HA3 0.689 4.647 3.960 -0.002 0.000 0.298 123 G C 0.023 174.932 174.900 0.015 0.000 1.377 123 G CA -0.601 44.508 45.100 0.015 0.000 0.964 123 G HN 1.140 nan 8.290 nan 0.000 0.493 124 G N -0.845 107.965 108.800 0.017 0.000 4.791 124 G HA2 0.588 4.546 3.960 -0.002 0.000 0.219 124 G HA3 0.588 4.546 3.960 -0.002 0.000 0.219 124 G C 0.163 175.076 174.900 0.023 0.000 0.699 124 G CA 0.734 45.845 45.100 0.019 0.000 1.017 124 G HN 1.643 nan 8.290 nan 0.000 0.670 125 G N -1.323 107.489 108.800 0.020 0.000 2.576 125 G HA2 0.718 4.677 3.960 -0.002 0.000 0.290 125 G HA3 0.718 4.677 3.960 -0.002 0.000 0.290 125 G C 0.072 174.979 174.900 0.011 0.000 1.442 125 G CA 0.384 45.496 45.100 0.020 0.000 0.792 125 G HN 0.877 nan 8.290 nan 0.000 0.491 126 G N -0.467 108.333 108.800 0.001 0.000 2.695 126 G HA2 0.612 4.571 3.960 -0.002 0.000 0.213 126 G HA3 0.612 4.571 3.960 -0.002 0.000 0.213 126 G C 0.778 175.672 174.900 -0.010 0.000 1.406 126 G CA 0.573 45.667 45.100 -0.009 0.000 1.049 126 G HN 1.417 nan 8.290 nan 0.000 0.573 202 I N 1.449 122.015 120.570 -0.006 0.000 2.821 202 I HA -0.041 4.128 4.170 -0.002 0.000 0.294 202 I C 0.947 177.074 176.117 0.017 0.000 1.210 202 I CA 0.970 62.263 61.300 -0.012 0.000 1.430 202 I CB 0.048 38.056 38.000 0.013 0.000 1.356 202 I HN 0.387 nan 8.210 nan 0.000 0.563 203 E N 7.467 127.677 120.200 0.017 0.000 2.092 203 E HA 0.326 4.675 4.350 -0.002 0.000 0.271 203 E C -1.020 175.605 176.600 0.041 0.000 0.919 203 E CA -0.649 55.772 56.400 0.036 0.000 0.760 203 E CB 0.945 30.665 29.700 0.033 0.000 1.106 203 E HN 0.455 nan 8.360 nan 0.000 0.408 204 L N 4.635 125.887 121.223 0.048 0.000 2.315 204 L HA 0.222 4.561 4.340 -0.002 0.000 0.278 204 L C 0.113 177.029 176.870 0.076 0.000 1.088 204 L CA -0.364 54.505 54.840 0.049 0.000 0.899 204 L CB 0.666 42.730 42.059 0.007 0.000 1.277 204 L HN 0.356 nan 8.230 nan 0.000 0.431 205 T N 2.544 117.145 114.554 0.079 0.000 2.743 205 T HA 0.136 4.485 4.350 -0.002 0.000 0.290 205 T C 0.192 174.954 174.700 0.103 0.000 0.908 205 T CA -0.061 62.088 62.100 0.082 0.000 1.092 205 T CB 0.237 69.145 68.868 0.066 0.000 0.882 205 T HN 0.470 nan 8.240 nan 0.000 0.531 206 Q N 2.362 122.229 119.800 0.110 0.000 2.257 206 Q HA 0.534 4.873 4.340 -0.002 0.000 0.255 206 Q C -0.175 175.889 176.000 0.108 0.000 0.920 206 Q CA -0.629 55.259 55.803 0.143 0.000 0.927 206 Q CB 1.239 30.069 28.738 0.153 0.000 1.229 206 Q HN 0.782 nan 8.270 nan 0.000 0.433 207 S N 1.999 117.763 115.700 0.108 0.000 2.541 207 S HA 0.686 5.154 4.470 -0.002 0.000 0.280 207 S C -2.665 171.964 174.600 0.050 0.000 1.112 207 S CA -1.436 56.804 58.200 0.066 0.000 0.925 207 S CB 2.063 65.293 63.200 0.050 0.000 1.067 207 S HN 0.358 nan 8.310 nan 0.000 0.479 208 P HA 0.309 nan 4.420 nan 0.000 0.277 208 P C 0.248 177.569 177.300 0.034 0.000 1.276 208 P CA -0.700 62.414 63.100 0.024 0.000 0.788 208 P CB 0.777 32.482 31.700 0.009 0.000 1.114 209 L N -1.389 119.852 121.223 0.030 0.000 2.354 209 L HA 0.165 4.504 4.340 -0.002 0.000 0.212 209 L C 1.479 178.365 176.870 0.027 0.000 1.091 209 L CA 0.799 55.657 54.840 0.031 0.000 0.828 209 L CB -0.136 41.941 42.059 0.030 0.000 0.973 209 L HN 0.343 nan 8.230 nan 0.000 0.461 210 S N 0.110 115.824 115.700 0.024 0.000 2.547 210 S HA 0.591 5.060 4.470 -0.002 0.000 0.281 210 S C -1.470 173.141 174.600 0.017 0.000 1.118 210 S CA -0.474 57.741 58.200 0.025 0.000 0.947 210 S CB 1.625 64.839 63.200 0.023 0.000 1.053 210 S HN -0.014 nan 8.310 nan 0.000 0.482 211 L N 7.040 128.274 121.223 0.018 0.000 2.388 211 L HA 0.670 5.009 4.340 -0.002 0.000 0.267 211 L C -2.650 174.223 176.870 0.006 0.000 0.995 211 L CA -1.914 52.926 54.840 0.001 0.000 0.864 211 L CB 1.626 43.672 42.059 -0.021 0.000 1.216 211 L HN 0.404 nan 8.230 nan 0.000 0.430 212 P HA 0.552 nan 4.420 nan 0.000 0.294 212 P C -1.013 176.284 177.300 -0.005 0.000 1.294 212 P CA -0.250 62.853 63.100 0.005 0.000 0.827 212 P CB 2.129 33.833 31.700 0.006 0.000 0.992 213 V N -0.015 119.896 119.914 -0.003 0.000 3.080 213 V HA 0.794 4.913 4.120 -0.002 0.000 0.311 213 V C -0.636 175.454 176.094 -0.007 0.000 1.389 213 V CA -0.939 61.353 62.300 -0.013 0.000 1.049 213 V CB 1.459 33.267 31.823 -0.025 0.000 1.078 213 V HN 0.462 nan 8.190 nan 0.000 0.468 214 S N 0.417 116.110 115.700 -0.012 0.000 2.542 214 S HA 0.734 5.203 4.470 -0.002 0.000 0.293 214 S C -0.643 173.951 174.600 -0.011 0.000 1.089 214 S CA -0.704 57.492 58.200 -0.008 0.000 0.961 214 S CB 1.540 64.734 63.200 -0.010 0.000 1.062 214 S HN 0.763 nan 8.310 nan 0.000 0.483 215 L N 2.415 123.635 121.223 -0.004 0.000 2.513 215 L HA 0.369 4.708 4.340 -0.002 0.000 0.272 215 L C 1.480 178.340 176.870 -0.016 0.000 1.187 215 L CA 0.857 55.694 54.840 -0.006 0.000 0.895 215 L CB -0.254 41.807 42.059 0.003 0.000 1.147 215 L HN 1.158 nan 8.230 nan 0.000 0.483 216 G N 1.749 110.533 108.800 -0.027 0.000 2.491 216 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.203 216 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.203 216 G C 0.133 175.005 174.900 -0.048 0.000 1.052 216 G CA -0.331 44.748 45.100 -0.034 0.000 0.675 216 G HN 0.576 nan 8.290 nan 0.000 0.504 217 D N 1.184 121.557 120.400 -0.046 0.000 2.335 217 D HA 0.402 5.041 4.640 -0.002 0.000 0.236 217 D C 0.701 176.953 176.300 -0.080 0.000 1.297 217 D CA 0.467 54.434 54.000 -0.055 0.000 0.906 217 D CB 0.360 41.131 40.800 -0.048 0.000 1.164 217 D HN 0.630 nan 8.370 nan 0.000 0.469 218 Q N -0.572 119.177 119.800 -0.085 0.000 2.245 218 Q HA 0.579 4.918 4.340 -0.002 0.000 0.256 218 Q C -1.649 174.283 176.000 -0.115 0.000 0.942 218 Q CA -0.806 54.931 55.803 -0.111 0.000 0.896 218 Q CB 1.272 29.951 28.738 -0.099 0.000 1.272 218 Q HN 0.489 nan 8.270 nan 0.000 0.442 219 A N 2.543 125.271 122.820 -0.153 0.000 2.449 219 A HA 0.743 5.062 4.320 -0.002 0.000 0.302 219 A C -1.225 176.237 177.584 -0.204 0.000 1.048 219 A CA -0.556 51.385 52.037 -0.160 0.000 0.708 219 A CB 2.314 21.214 19.000 -0.167 0.000 1.274 219 A HN 0.640 nan 8.150 nan 0.000 0.410 220 S N 0.368 115.958 115.700 -0.184 0.000 2.568 220 S HA 0.810 5.279 4.470 -0.002 0.000 0.293 220 S C -0.877 173.599 174.600 -0.207 0.000 1.089 220 S CA -0.320 57.754 58.200 -0.210 0.000 0.945 220 S CB 1.135 64.245 63.200 -0.149 0.000 1.077 220 S HN 0.563 nan 8.310 nan 0.000 0.485 221 I N 1.399 121.806 120.570 -0.271 0.000 2.619 221 I HA 0.426 4.595 4.170 -0.002 0.000 0.292 221 I C -0.346 175.719 176.117 -0.086 0.000 1.100 221 I CA -0.394 60.796 61.300 -0.184 0.000 1.043 221 I CB 2.308 40.156 38.000 -0.253 0.000 1.239 221 I HN 0.491 nan 8.210 nan 0.000 0.420 222 S N 4.196 119.953 115.700 0.095 0.000 2.549 222 S HA 0.684 5.153 4.470 -0.002 0.000 0.297 222 S C -1.168 173.650 174.600 0.363 0.000 1.115 222 S CA -0.385 57.937 58.200 0.202 0.000 1.059 222 S CB 1.450 64.714 63.200 0.107 0.000 1.046 222 S HN 0.749 nan 8.310 nan 0.000 0.506 223 c N 5.074 123.923 118.600 0.414 0.000 2.642 223 c HA 0.726 5.295 4.570 -0.002 0.000 0.344 223 c C -0.946 173.317 174.090 0.288 0.000 1.110 223 c CA -0.610 55.918 56.329 0.331 0.000 1.298 223 c CB 0.761 43.424 42.510 0.256 0.000 1.827 223 c HN 1.058 nan 8.230 nan 0.000 0.467 224 R N 3.941 124.556 120.500 0.192 0.000 2.476 224 R HA 0.620 4.958 4.340 -0.002 0.000 0.305 224 R C 0.002 176.386 176.300 0.141 0.000 0.965 224 R CA 0.044 56.239 56.100 0.159 0.000 0.867 224 R CB 1.814 32.168 30.300 0.090 0.000 1.176 224 R HN 0.958 nan 8.270 nan 0.000 0.447 225 S N 1.780 117.588 115.700 0.180 0.000 2.652 225 S HA 0.143 4.612 4.470 -0.002 0.000 0.270 225 S C 0.754 175.404 174.600 0.083 0.000 1.243 225 S CA -0.582 57.691 58.200 0.123 0.000 0.999 225 S CB 1.754 65.050 63.200 0.160 0.000 0.973 225 S HN 0.648 nan 8.310 nan 0.000 0.544 226 S N -0.064 115.664 115.700 0.048 0.000 2.562 226 S HA 0.165 4.634 4.470 -0.002 0.000 0.221 226 S C 0.442 175.047 174.600 0.008 0.000 0.975 226 S CA -0.101 58.111 58.200 0.020 0.000 0.918 226 S CB -0.412 62.788 63.200 -0.000 0.000 0.772 226 S HN 0.814 nan 8.310 nan 0.000 0.531 227 Q N 0.409 120.227 119.800 0.030 0.000 2.511 227 Q HA 0.446 4.785 4.340 -0.002 0.000 0.289 227 Q C -1.243 174.835 176.000 0.129 0.000 1.021 227 Q CA -0.505 55.316 55.803 0.030 0.000 0.785 227 Q CB 1.974 30.653 28.738 -0.098 0.000 1.472 227 Q HN 0.177 nan 8.270 nan 0.000 0.411 228 S N 1.199 116.978 115.700 0.132 0.000 2.549 228 S HA 0.202 4.671 4.470 -0.002 0.000 0.283 228 S C 0.456 175.179 174.600 0.205 0.000 1.320 228 S CA -0.212 58.084 58.200 0.159 0.000 1.058 228 S CB 0.120 63.383 63.200 0.105 0.000 0.882 228 S HN 0.545 nan 8.310 nan 0.000 0.498 229 L N 5.116 126.438 121.223 0.164 0.000 2.728 229 L HA 0.264 4.603 4.340 -0.002 0.000 0.235 229 L C -0.452 176.404 176.870 -0.024 0.000 1.197 229 L CA -0.292 54.548 54.840 0.000 0.000 0.992 229 L CB 0.215 42.200 42.059 -0.123 0.000 1.263 229 L HN 0.422 nan 8.230 nan 0.000 0.484 230 V N 0.497 120.435 119.914 0.040 0.000 2.372 230 V HA 0.112 4.231 4.120 -0.002 0.000 0.261 230 V C 0.659 176.760 176.094 0.012 0.000 1.055 230 V CA -0.449 61.878 62.300 0.045 0.000 0.930 230 V CB 0.244 32.105 31.823 0.064 0.000 1.031 230 V HN 0.263 nan 8.190 nan 0.000 0.479 231 H N 3.235 122.267 119.070 -0.064 0.000 2.671 231 H HA 0.135 4.690 4.556 -0.002 0.000 0.372 231 H C 1.298 176.612 175.328 -0.024 0.000 1.227 231 H CA 0.457 56.463 56.048 -0.069 0.000 1.426 231 H CB 1.401 31.115 29.762 -0.081 0.000 1.480 231 H HN 0.594 nan 8.280 nan 0.000 0.611 232 S N 1.717 117.490 115.700 0.122 0.000 2.474 232 S HA -0.133 4.336 4.470 -0.002 0.000 0.235 232 S C 1.446 176.187 174.600 0.236 0.000 0.997 232 S CA 0.719 59.016 58.200 0.162 0.000 0.949 232 S CB 0.000 63.254 63.200 0.089 0.000 0.766 232 S HN 0.598 nan 8.310 nan 0.000 0.517 233 N N 1.232 120.136 118.700 0.340 0.000 2.573 233 N HA 0.059 4.798 4.740 -0.002 0.000 0.187 233 N C 1.510 177.063 175.510 0.070 0.000 1.107 233 N CA 0.942 54.045 53.050 0.089 0.000 0.918 233 N CB -0.444 37.996 38.487 -0.079 0.000 0.966 233 N HN 0.545 nan 8.380 nan 0.000 0.448 234 G N 0.021 108.879 108.800 0.097 0.000 2.317 234 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.227 234 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.227 234 G C 0.156 175.094 174.900 0.064 0.000 1.042 234 G CA 0.207 45.347 45.100 0.066 0.000 0.623 234 G HN 0.564 nan 8.290 nan 0.000 0.509 235 N N 0.788 119.523 118.700 0.059 0.000 2.379 235 N HA 0.571 5.310 4.740 -0.002 0.000 0.260 235 N C -0.028 175.512 175.510 0.051 0.000 1.254 235 N CA 0.419 53.499 53.050 0.050 0.000 0.958 235 N CB 0.760 39.271 38.487 0.039 0.000 1.208 235 N HN 0.658 nan 8.380 nan 0.000 0.532 236 T N -2.690 111.878 114.554 0.023 0.000 2.815 236 T HA 0.416 4.765 4.350 -0.002 0.000 0.289 236 T C -0.945 173.677 174.700 -0.130 0.000 1.000 236 T CA -0.838 61.241 62.100 -0.035 0.000 0.958 236 T CB -0.128 68.750 68.868 0.017 0.000 0.944 236 T HN 0.322 nan 8.240 nan 0.000 0.442 237 S N 4.990 120.580 115.700 -0.184 0.000 3.363 237 S HA 0.443 4.911 4.470 -0.002 0.000 0.267 237 S C -0.402 173.789 174.600 -0.683 0.000 1.288 237 S CA -0.681 57.376 58.200 -0.239 0.000 0.948 237 S CB -0.636 62.533 63.200 -0.051 0.000 1.397 237 S HN 0.754 nan 8.310 nan 0.000 0.493 238 L N 3.917 124.583 121.223 -0.929 0.000 2.409 238 L HA 0.638 4.977 4.340 -0.002 0.000 0.272 238 L C -1.121 175.081 176.870 -1.113 0.000 0.980 238 L CA -0.348 53.824 54.840 -1.114 0.000 0.826 238 L CB 1.258 42.620 42.059 -1.162 0.000 1.268 238 L HN 0.584 nan 8.230 nan 0.000 0.407 239 H N 1.593 120.401 119.070 -0.435 0.000 2.946 239 H HA 0.633 5.188 4.556 -0.002 0.000 0.365 239 H C -1.828 173.172 175.328 -0.547 0.000 1.197 239 H CA -0.737 55.112 56.048 -0.332 0.000 1.131 239 H CB 1.184 30.814 29.762 -0.220 0.000 1.849 239 H HN 0.494 nan 8.280 nan 0.000 0.555 240 W N 0.681 121.949 121.300 -0.054 0.000 2.702 240 W HA 0.550 5.209 4.660 -0.002 0.000 0.331 240 W C -1.286 175.121 176.519 -0.186 0.000 1.049 240 W CA -0.508 56.855 57.345 0.031 0.000 1.230 240 W CB 1.217 30.745 29.460 0.113 0.000 1.408 240 W HN 0.433 nan 8.180 nan 0.000 0.492 241 Y N 2.323 122.879 120.300 0.426 0.000 2.570 241 Y HA 0.661 5.210 4.550 -0.002 0.000 0.345 241 Y C -0.659 175.364 175.900 0.205 0.000 1.014 241 Y CA -1.413 56.863 58.100 0.292 0.000 1.063 241 Y CB 1.749 40.390 38.460 0.302 0.000 1.272 241 Y HN 0.127 nan 8.280 nan 0.000 0.477 242 L N 3.409 124.728 121.223 0.161 0.000 2.343 242 L HA 0.538 4.877 4.340 -0.002 0.000 0.278 242 L C -1.245 175.641 176.870 0.025 0.000 0.996 242 L CA -1.153 53.589 54.840 -0.164 0.000 0.831 242 L CB 1.065 42.932 42.059 -0.319 0.000 1.232 242 L HN 0.403 nan 8.230 nan 0.000 0.413 243 K N 4.633 125.069 120.400 0.060 0.000 2.281 243 K HA 0.423 4.741 4.320 -0.002 0.000 0.272 243 K C -0.913 175.716 176.600 0.048 0.000 1.048 243 K CA -0.326 56.026 56.287 0.107 0.000 0.898 243 K CB 0.851 33.500 32.500 0.249 0.000 1.128 243 K HN 0.663 nan 8.250 nan 0.000 0.460 244 K N 3.221 123.639 120.400 0.030 0.000 2.208 244 K HA 0.417 4.736 4.320 -0.002 0.000 0.247 244 K C -2.500 174.117 176.600 0.027 0.000 0.953 244 K CA -2.173 54.130 56.287 0.026 0.000 0.837 244 K CB 1.222 33.736 32.500 0.023 0.000 1.131 244 K HN 0.195 nan 8.250 nan 0.000 0.431 245 P HA -0.062 nan 4.420 nan 0.000 0.255 245 P C 0.079 177.387 177.300 0.013 0.000 1.173 245 P CA 1.202 64.315 63.100 0.022 0.000 0.780 245 P CB 0.227 31.942 31.700 0.024 0.000 0.758 246 G N 2.490 111.293 108.800 0.005 0.000 2.221 246 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.265 246 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.265 246 G C -0.188 174.712 174.900 -0.000 0.000 1.041 246 G CA -0.287 44.812 45.100 -0.001 0.000 0.807 246 G HN 0.573 nan 8.290 nan 0.000 0.502 247 Q N -0.155 119.646 119.800 0.001 0.000 2.289 247 Q HA 0.513 4.852 4.340 -0.002 0.000 0.270 247 Q C 0.137 176.136 176.000 -0.002 0.000 1.038 247 Q CA -0.351 55.455 55.803 0.004 0.000 0.812 247 Q CB 1.931 30.679 28.738 0.017 0.000 1.300 247 Q HN 0.424 nan 8.270 nan 0.000 0.427 248 S N 1.896 117.590 115.700 -0.010 0.000 2.580 248 S HA 0.271 4.740 4.470 -0.002 0.000 0.266 248 S C -2.360 172.239 174.600 -0.001 0.000 1.354 248 S CA -1.035 57.148 58.200 -0.028 0.000 1.008 248 S CB -0.284 62.894 63.200 -0.038 0.000 0.898 248 S HN 0.344 nan 8.310 nan 0.000 0.555 249 P HA 0.174 nan 4.420 nan 0.000 0.265 249 P C -0.899 176.500 177.300 0.166 0.000 1.193 249 P CA 0.022 63.160 63.100 0.063 0.000 0.765 249 P CB 0.184 31.835 31.700 -0.082 0.000 0.823 250 K N 2.882 123.410 120.400 0.213 0.000 2.316 250 K HA 0.337 4.656 4.320 -0.002 0.000 0.267 250 K C -0.409 176.309 176.600 0.198 0.000 1.025 250 K CA -0.909 55.482 56.287 0.174 0.000 0.896 250 K CB 0.734 33.287 32.500 0.089 0.000 1.124 250 K HN 0.295 nan 8.250 nan 0.000 0.451 251 L N 4.462 125.752 121.223 0.112 0.000 2.499 251 L HA 0.031 4.370 4.340 -0.002 0.000 0.273 251 L C -0.033 176.775 176.870 -0.103 0.000 1.195 251 L CA 0.765 55.434 54.840 -0.285 0.000 0.882 251 L CB 0.138 41.893 42.059 -0.506 0.000 1.133 251 L HN 0.787 nan 8.230 nan 0.000 0.483 252 L N 4.739 125.890 121.223 -0.120 0.000 2.515 252 L HA 0.356 4.695 4.340 -0.002 0.000 0.202 252 L C -0.218 176.702 176.870 0.082 0.000 1.056 252 L CA -0.001 54.814 54.840 -0.043 0.000 0.847 252 L CB 0.222 42.201 42.059 -0.134 0.000 1.131 252 L HN 0.453 nan 8.230 nan 0.000 0.484 253 I N -0.804 119.850 120.570 0.140 0.000 2.656 253 I HA 0.283 4.452 4.170 -0.002 0.000 0.292 253 I C -0.864 175.389 176.117 0.226 0.000 1.144 253 I CA -0.675 60.732 61.300 0.178 0.000 1.038 253 I CB 2.038 40.193 38.000 0.258 0.000 1.244 253 I HN -0.019 nan 8.210 nan 0.000 0.420 254 Y N 2.026 122.408 120.300 0.137 0.000 2.730 254 Y HA 0.686 5.234 4.550 -0.002 0.000 0.325 254 Y C 0.365 176.384 175.900 0.198 0.000 1.132 254 Y CA -2.155 56.086 58.100 0.235 0.000 1.206 254 Y CB 0.203 38.736 38.460 0.121 0.000 1.390 254 Y HN 0.359 nan 8.280 nan 0.000 0.555 255 K N 0.586 121.275 120.400 0.482 0.000 3.585 255 K HA -0.187 4.132 4.320 -0.002 0.000 0.272 255 K C 0.265 176.867 176.600 0.004 0.000 0.828 255 K CA 1.274 57.649 56.287 0.146 0.000 0.631 255 K CB -1.631 30.995 32.500 0.210 0.000 1.636 255 K HN 0.826 nan 8.250 nan 0.000 0.448 256 V N -3.809 116.089 119.914 -0.027 0.000 0.473 256 V HA -0.451 3.668 4.120 -0.002 0.000 0.092 256 V C 1.228 177.392 176.094 0.116 0.000 2.433 256 V CA 2.428 64.766 62.300 0.064 0.000 3.661 256 V CB -1.335 30.553 31.823 0.108 0.000 0.941 256 V HN 0.762 nan 8.190 nan 0.000 0.987 257 S N -2.123 113.590 115.700 0.023 0.000 2.787 257 S HA 0.257 4.726 4.470 -0.002 0.000 0.255 257 S C 0.294 174.848 174.600 -0.076 0.000 1.051 257 S CA 0.529 58.734 58.200 0.008 0.000 1.124 257 S CB 0.933 64.145 63.200 0.020 0.000 1.104 257 S HN 0.712 nan 8.310 nan 0.000 0.623 258 T N 3.450 117.852 114.554 -0.253 0.000 2.794 258 T HA 0.402 4.751 4.350 -0.002 0.000 0.296 258 T C -0.080 174.462 174.700 -0.263 0.000 0.949 258 T CA -0.311 61.550 62.100 -0.398 0.000 1.101 258 T CB 0.773 69.074 68.868 -0.945 0.000 0.905 258 T HN 0.231 nan 8.240 nan 0.000 0.516 259 R N 1.756 122.224 120.500 -0.053 0.000 2.340 259 R HA 0.386 4.725 4.340 -0.002 0.000 0.300 259 R C -0.091 176.334 176.300 0.208 0.000 1.069 259 R CA -0.549 55.603 56.100 0.086 0.000 0.984 259 R CB 0.446 30.803 30.300 0.094 0.000 1.003 259 R HN 0.533 nan 8.270 nan 0.000 0.459 260 F N 1.027 121.048 119.950 0.119 0.000 2.399 260 F HA 0.142 4.668 4.527 -0.002 0.000 0.313 260 F C 0.357 176.209 175.800 0.087 0.000 1.202 260 F CA -0.238 57.861 58.000 0.165 0.000 1.192 260 F CB 0.884 39.962 39.000 0.130 0.000 1.256 260 F HN 0.432 nan 8.300 nan 0.000 0.558 261 S N 1.806 117.112 115.700 -0.656 0.000 2.573 261 S HA 0.319 4.788 4.470 -0.002 0.000 0.297 261 S C 1.010 175.470 174.600 -0.234 0.000 1.280 261 S CA 0.756 58.661 58.200 -0.492 0.000 1.061 261 S CB -0.114 62.634 63.200 -0.754 0.000 0.812 261 S HN 1.326 nan 8.310 nan 0.000 0.500 262 G N 1.442 110.180 108.800 -0.104 0.000 2.245 262 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.264 262 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.264 262 G C 0.188 175.109 174.900 0.034 0.000 0.985 262 G CA 0.106 45.191 45.100 -0.024 0.000 0.625 262 G HN 0.862 nan 8.290 nan 0.000 0.536 263 V N 3.932 123.875 119.914 0.048 0.000 2.446 263 V HA 0.348 4.467 4.120 -0.002 0.000 0.276 263 V C -0.812 175.375 176.094 0.156 0.000 1.030 263 V CA -0.835 61.512 62.300 0.078 0.000 1.033 263 V CB 0.643 32.495 31.823 0.049 0.000 0.993 263 V HN 0.374 nan 8.190 nan 0.000 0.477 264 P HA 0.043 nan 4.420 nan 0.000 0.268 264 P C 0.402 177.844 177.300 0.237 0.000 1.204 264 P CA -0.078 63.153 63.100 0.219 0.000 0.768 264 P CB 0.762 32.596 31.700 0.224 0.000 0.842 265 D N 4.023 124.498 120.400 0.124 0.000 2.389 265 D HA -0.216 4.423 4.640 -0.002 0.000 0.221 265 D C 1.352 177.676 176.300 0.040 0.000 0.974 265 D CA 0.913 54.964 54.000 0.085 0.000 0.923 265 D CB -0.464 40.363 40.800 0.044 0.000 0.892 265 D HN 0.560 nan 8.370 nan 0.000 0.518 266 R N -0.820 119.680 120.500 -0.000 0.000 2.328 266 R HA 0.031 4.370 4.340 -0.002 0.000 0.207 266 R C -0.131 175.999 176.300 -0.283 0.000 1.056 266 R CA 0.098 56.112 56.100 -0.142 0.000 1.016 266 R CB -0.535 29.645 30.300 -0.200 0.000 0.872 266 R HN 0.024 nan 8.270 nan 0.000 0.471 267 F N 1.558 121.503 119.950 -0.009 0.000 2.420 267 F HA 0.360 4.886 4.527 -0.002 0.000 0.342 267 F C 0.121 175.898 175.800 -0.038 0.000 1.113 267 F CA -0.325 57.660 58.000 -0.025 0.000 1.059 267 F CB 1.874 40.888 39.000 0.024 0.000 1.128 267 F HN 0.036 nan 8.300 nan 0.000 0.475 268 S N 0.951 116.689 115.700 0.064 0.000 2.556 268 S HA 0.935 5.404 4.470 -0.002 0.000 0.271 268 S C -0.646 173.943 174.600 -0.018 0.000 1.135 268 S CA -1.040 57.174 58.200 0.023 0.000 0.858 268 S CB 1.838 65.026 63.200 -0.020 0.000 1.114 268 S HN 0.931 nan 8.310 nan 0.000 0.468 269 G N 0.262 109.069 108.800 0.011 0.000 2.667 269 G HA2 0.761 4.720 3.960 -0.002 0.000 0.298 269 G HA3 0.761 4.720 3.960 -0.002 0.000 0.298 269 G C -1.018 173.931 174.900 0.081 0.000 1.377 269 G CA -0.577 44.539 45.100 0.027 0.000 0.964 269 G HN 1.392 nan 8.290 nan 0.000 0.493 270 S N -1.012 114.762 115.700 0.123 0.000 2.643 270 S HA 0.973 5.442 4.470 -0.002 0.000 0.270 270 S C -0.257 174.463 174.600 0.200 0.000 1.166 270 S CA -0.302 57.977 58.200 0.130 0.000 0.815 270 S CB 1.752 64.982 63.200 0.050 0.000 1.139 270 S HN 2.506 nan 8.310 nan 0.000 0.472 271 G N -0.350 108.536 108.800 0.142 0.000 2.350 271 G HA2 0.489 4.448 3.960 -0.002 0.000 0.305 271 G HA3 0.489 4.448 3.960 -0.002 0.000 0.305 271 G C -1.207 173.618 174.900 -0.124 0.000 1.479 271 G CA 0.020 45.087 45.100 -0.056 0.000 0.949 271 G HN 1.598 nan 8.290 nan 0.000 0.651 272 S N -0.848 114.569 115.700 -0.471 0.000 2.564 272 S HA 0.814 5.283 4.470 -0.002 0.000 0.274 272 S C 1.271 175.633 174.600 -0.396 0.000 1.124 272 S CA 1.078 59.149 58.200 -0.215 0.000 0.869 272 S CB 1.228 64.372 63.200 -0.093 0.000 1.105 272 S HN 2.856 nan 8.310 nan 0.000 0.472 273 G N 2.934 111.734 108.800 0.000 0.000 3.024 273 G HA2 -0.402 3.557 3.960 -0.002 0.000 0.339 273 G HA3 -0.402 3.557 3.960 -0.002 0.000 0.339 273 G C 1.011 176.036 174.900 0.209 0.000 1.200 273 G CA 2.045 47.201 45.100 0.092 0.000 0.968 273 G HN 1.992 nan 8.290 nan 0.000 0.593 274 T N -2.050 112.477 114.554 -0.046 0.000 3.044 274 T HA 0.459 4.808 4.350 -0.002 0.000 0.260 274 T C 0.197 174.799 174.700 -0.163 0.000 1.019 274 T CA 1.141 63.296 62.100 0.092 0.000 0.921 274 T CB 0.674 69.579 68.868 0.062 0.000 1.053 274 T HN 0.663 nan 8.240 nan 0.000 0.533 275 D N 0.295 120.276 120.400 -0.699 0.000 2.408 275 D HA 0.567 5.205 4.640 -0.002 0.000 0.243 275 D C -1.401 174.237 176.300 -1.104 0.000 1.075 275 D CA -0.656 52.990 54.000 -0.589 0.000 0.832 275 D CB 0.829 41.448 40.800 -0.303 0.000 1.162 275 D HN 0.167 nan 8.370 nan 0.000 0.515 276 F N 1.277 121.294 119.950 0.112 0.000 2.601 276 F HA 0.554 5.080 4.527 -0.002 0.000 0.309 276 F C -0.101 175.848 175.800 0.249 0.000 1.089 276 F CA -0.754 57.356 58.000 0.184 0.000 0.940 276 F CB 2.659 41.792 39.000 0.221 0.000 1.273 276 F HN 0.044 nan 8.300 nan 0.000 0.450 277 T N 3.756 118.490 114.554 0.300 0.000 2.916 277 T HA 0.471 4.820 4.350 -0.002 0.000 0.298 277 T C -1.571 173.017 174.700 -0.187 0.000 1.031 277 T CA -0.588 61.551 62.100 0.065 0.000 0.993 277 T CB 1.923 70.781 68.868 -0.017 0.000 1.045 277 T HN 0.471 nan 8.240 nan 0.000 0.454 278 L N 2.947 123.788 121.223 -0.636 0.000 2.325 278 L HA 0.692 5.031 4.340 -0.002 0.000 0.278 278 L C -0.572 176.013 176.870 -0.476 0.000 1.023 278 L CA -0.574 53.757 54.840 -0.849 0.000 0.811 278 L CB 1.452 42.534 42.059 -1.627 0.000 1.249 278 L HN 0.607 nan 8.230 nan 0.000 0.431 279 K N 5.545 125.756 120.400 -0.316 0.000 2.468 279 K HA 0.521 4.839 4.320 -0.002 0.000 0.252 279 K C -1.661 174.777 176.600 -0.271 0.000 0.932 279 K CA -0.586 55.549 56.287 -0.253 0.000 0.794 279 K CB 1.985 34.380 32.500 -0.175 0.000 1.241 279 K HN 0.599 nan 8.250 nan 0.000 0.428 280 I N 3.345 123.717 120.570 -0.331 0.000 2.382 280 I HA 0.088 4.257 4.170 -0.002 0.000 0.286 280 I C 1.276 177.206 176.117 -0.311 0.000 1.002 280 I CA -0.468 60.546 61.300 -0.477 0.000 1.135 280 I CB 2.008 39.669 38.000 -0.566 0.000 1.288 280 I HN 0.727 nan 8.210 nan 0.000 0.448 281 S N 5.211 120.749 115.700 -0.271 0.000 2.489 281 S HA 0.052 4.521 4.470 -0.002 0.000 0.228 281 S C 1.048 175.560 174.600 -0.147 0.000 0.995 281 S CA 0.423 58.518 58.200 -0.175 0.000 0.934 281 S CB 0.052 63.172 63.200 -0.133 0.000 0.771 281 S HN 0.743 nan 8.310 nan 0.000 0.522 282 R N 0.893 121.291 120.500 -0.170 0.000 2.994 282 R HA 0.279 4.618 4.340 -0.002 0.000 0.219 282 R C -1.418 174.812 176.300 -0.118 0.000 1.645 282 R CA -0.222 55.807 56.100 -0.119 0.000 1.362 282 R CB 0.777 31.025 30.300 -0.087 0.000 1.572 282 R HN 0.177 nan 8.270 nan 0.000 0.659 283 V N 2.996 122.838 119.914 -0.120 0.000 2.780 283 V HA -0.156 3.963 4.120 -0.002 0.000 0.301 283 V C 0.535 176.608 176.094 -0.035 0.000 1.168 283 V CA 1.181 63.430 62.300 -0.084 0.000 1.305 283 V CB 0.240 32.027 31.823 -0.060 0.000 0.858 283 V HN 0.526 nan 8.190 nan 0.000 0.502 284 E N 2.944 123.142 120.200 -0.002 0.000 2.277 284 E HA 0.547 4.896 4.350 -0.002 0.000 0.266 284 E C 0.926 177.560 176.600 0.058 0.000 0.901 284 E CA -0.195 56.221 56.400 0.027 0.000 0.782 284 E CB 2.085 31.811 29.700 0.042 0.000 1.228 284 E HN 0.592 nan 8.360 nan 0.000 0.424 285 A N 2.474 125.325 122.820 0.052 0.000 1.917 285 A HA -0.291 4.028 4.320 -0.002 0.000 0.219 285 A C 1.740 179.373 177.584 0.082 0.000 1.182 285 A CA 2.291 54.364 52.037 0.060 0.000 0.633 285 A CB -0.745 18.282 19.000 0.046 0.000 0.819 285 A HN 0.752 nan 8.150 nan 0.000 0.448 286 E N 0.187 120.441 120.200 0.090 0.000 2.219 286 E HA -0.216 4.133 4.350 -0.002 0.000 0.198 286 E C 0.674 177.365 176.600 0.152 0.000 0.998 286 E CA 1.246 57.710 56.400 0.107 0.000 0.818 286 E CB -0.430 29.336 29.700 0.110 0.000 0.741 286 E HN 0.584 nan 8.360 nan 0.000 0.477 287 D N 0.783 121.301 120.400 0.197 0.000 2.355 287 D HA 0.041 4.680 4.640 -0.002 0.000 0.218 287 D C 0.303 176.788 176.300 0.309 0.000 1.004 287 D CA 0.314 54.508 54.000 0.325 0.000 0.880 287 D CB -0.037 40.978 40.800 0.359 0.000 0.911 287 D HN 0.196 nan 8.370 nan 0.000 0.528 288 L N 0.781 122.119 121.223 0.192 0.000 2.477 288 L HA 0.421 4.760 4.340 -0.002 0.000 0.272 288 L C 1.195 178.144 176.870 0.132 0.000 1.157 288 L CA 0.102 55.041 54.840 0.166 0.000 0.889 288 L CB 0.522 42.645 42.059 0.106 0.000 1.158 288 L HN 0.070 nan 8.230 nan 0.000 0.473 289 G N 2.538 111.430 108.800 0.152 0.000 2.360 289 G HA2 0.304 4.263 3.960 -0.002 0.000 0.276 289 G HA3 0.304 4.263 3.960 -0.002 0.000 0.276 289 G C -1.729 173.228 174.900 0.094 0.000 1.256 289 G CA -0.666 44.478 45.100 0.073 0.000 0.890 289 G HN 0.244 nan 8.290 nan 0.000 0.486 290 V N 0.349 120.274 119.914 0.018 0.000 2.547 290 V HA 0.692 4.811 4.120 -0.002 0.000 0.299 290 V C -1.088 174.956 176.094 -0.084 0.000 1.040 290 V CA -0.503 61.808 62.300 0.019 0.000 0.913 290 V CB 1.336 33.172 31.823 0.021 0.000 0.992 290 V HN 0.580 nan 8.190 nan 0.000 0.449 291 Y N 3.209 123.481 120.300 -0.048 0.000 2.409 291 Y HA 0.691 5.240 4.550 -0.002 0.000 0.343 291 Y C -0.584 175.268 175.900 -0.081 0.000 0.973 291 Y CA -0.693 57.480 58.100 0.123 0.000 1.064 291 Y CB 1.996 40.595 38.460 0.231 0.000 1.207 291 Y HN 0.492 nan 8.280 nan 0.000 0.452 292 F N 2.269 122.523 119.950 0.507 0.000 2.518 292 F HA 0.509 5.036 4.527 -0.001 0.000 0.323 292 F C 0.038 175.937 175.800 0.164 0.000 1.129 292 F CA -1.152 57.072 58.000 0.374 0.000 0.920 292 F CB 1.000 40.253 39.000 0.421 0.000 1.160 292 F HN 0.568 nan 8.300 nan 0.000 0.440 293 c N 0.683 119.235 118.600 -0.080 0.000 2.411 293 c HA 0.957 5.526 4.570 -0.002 0.000 0.358 293 c C 0.187 174.142 174.090 -0.225 0.000 1.349 293 c CA -0.565 55.350 56.329 -0.689 0.000 2.326 293 c CB 0.752 42.643 42.510 -1.032 0.000 2.166 293 c HN 0.970 nan 8.230 nan 0.000 0.609 294 S N -0.392 115.051 115.700 -0.428 0.000 2.643 294 S HA 0.688 5.157 4.470 -0.002 0.000 0.266 294 S C -1.718 172.463 174.600 -0.698 0.000 1.130 294 S CA -0.724 57.173 58.200 -0.506 0.000 0.817 294 S CB 1.271 64.129 63.200 -0.570 0.000 1.107 294 S HN 1.310 nan 8.310 nan 0.000 0.471 295 Q N -0.731 118.541 119.800 -0.879 0.000 2.456 295 Q HA 0.859 5.198 4.340 -0.002 0.000 0.284 295 Q C -0.982 174.493 176.000 -0.874 0.000 1.061 295 Q CA -0.793 54.561 55.803 -0.750 0.000 0.799 295 Q CB 1.660 30.117 28.738 -0.467 0.000 1.445 295 Q HN 0.492 nan 8.270 nan 0.000 0.411 296 S N 0.099 115.527 115.700 -0.454 0.000 2.846 296 S HA 0.156 4.625 4.470 -0.002 0.000 0.249 296 S C 0.245 174.779 174.600 -0.110 0.000 1.028 296 S CA 0.059 58.147 58.200 -0.186 0.000 1.043 296 S CB 0.421 63.661 63.200 0.066 0.000 0.990 296 S HN 0.730 nan 8.310 nan 0.000 0.564 297 T N 1.306 115.725 114.554 -0.225 0.000 2.894 297 T HA 0.105 4.454 4.350 -0.002 0.000 0.258 297 T C 0.226 174.734 174.700 -0.320 0.000 1.043 297 T CA 1.124 63.069 62.100 -0.260 0.000 1.141 297 T CB -0.029 68.522 68.868 -0.528 0.000 0.873 297 T HN 0.481 nan 8.240 nan 0.000 0.449 298 H N -0.466 118.592 119.070 -0.020 0.000 2.573 298 H HA 0.625 5.179 4.556 -0.002 0.000 0.351 298 H C -0.802 174.533 175.328 0.012 0.000 1.163 298 H CA -0.920 55.122 56.048 -0.010 0.000 1.205 298 H CB 1.319 31.062 29.762 -0.031 0.000 1.605 298 H HN -0.088 nan 8.280 nan 0.000 0.525 299 V N 3.889 123.896 119.914 0.155 0.000 2.427 299 V HA 0.253 4.372 4.120 -0.002 0.000 0.286 299 V C -1.661 174.494 176.094 0.102 0.000 1.034 299 V CA -1.462 60.908 62.300 0.117 0.000 0.893 299 V CB 1.064 32.942 31.823 0.092 0.000 0.982 299 V HN 0.762 nan 8.190 nan 0.000 0.452 300 P HA 0.249 nan 4.420 nan 0.000 0.276 300 P C -0.733 176.671 177.300 0.173 0.000 1.261 300 P CA -0.533 62.646 63.100 0.130 0.000 0.800 300 P CB 0.714 32.486 31.700 0.118 0.000 1.066 301 F N 1.895 121.850 119.950 0.008 0.000 2.504 301 F HA 0.282 4.808 4.527 -0.002 0.000 0.369 301 F C 0.270 176.048 175.800 -0.036 0.000 1.082 301 F CA 0.249 58.222 58.000 -0.044 0.000 1.216 301 F CB 0.160 39.114 39.000 -0.076 0.000 1.108 301 F HN 0.315 nan 8.300 nan 0.000 0.554 302 T N 3.411 117.941 114.554 -0.040 0.000 2.887 302 T HA 0.686 5.035 4.350 -0.002 0.000 0.288 302 T C -0.749 173.896 174.700 -0.091 0.000 1.021 302 T CA -0.646 61.499 62.100 0.075 0.000 1.000 302 T CB 1.385 70.281 68.868 0.047 0.000 1.034 302 T HN 0.369 nan 8.240 nan 0.000 0.467 303 F N 0.076 120.085 119.950 0.099 0.000 2.572 303 F HA 0.770 5.296 4.527 -0.002 0.000 0.342 303 F C 1.099 176.988 175.800 0.149 0.000 1.064 303 F CA -0.670 57.403 58.000 0.122 0.000 1.008 303 F CB 1.571 40.617 39.000 0.077 0.000 1.303 303 F HN 0.988 nan 8.300 nan 0.000 0.492 304 G N -0.652 108.438 108.800 0.484 0.000 2.461 304 G HA2 0.405 4.364 3.960 -0.002 0.000 0.329 304 G HA3 0.405 4.364 3.960 -0.002 0.000 0.329 304 G C 0.361 175.543 174.900 0.470 0.000 1.170 304 G CA -0.317 44.986 45.100 0.338 0.000 0.935 304 G HN 0.694 nan 8.290 nan 0.000 0.492 305 S N -0.698 115.165 115.700 0.271 0.000 2.469 305 S HA 0.313 4.782 4.470 -0.002 0.000 0.238 305 S C 1.337 176.020 174.600 0.138 0.000 0.998 305 S CA 0.631 58.978 58.200 0.245 0.000 0.957 305 S CB -0.637 62.647 63.200 0.139 0.000 0.764 305 S HN 2.375 nan 8.310 nan 0.000 0.514 306 G N -0.759 107.945 108.800 -0.160 0.000 2.629 306 G HA2 0.162 4.121 3.960 -0.002 0.000 0.686 306 G HA3 0.162 4.121 3.960 -0.002 0.000 0.686 306 G C -0.766 174.020 174.900 -0.191 0.000 1.232 306 G CA -0.594 44.143 45.100 -0.604 0.000 0.803 306 G HN 0.527 nan 8.290 nan 0.000 0.638 307 T N 1.241 115.715 114.554 -0.133 0.000 3.031 307 T HA 0.446 4.795 4.350 -0.002 0.000 0.305 307 T C -0.026 174.713 174.700 0.065 0.000 0.985 307 T CA -0.688 61.422 62.100 0.017 0.000 1.008 307 T CB 1.646 70.562 68.868 0.080 0.000 1.005 307 T HN 0.697 nan 8.240 nan 0.000 0.444 308 K N 3.771 124.204 120.400 0.054 0.000 2.262 308 K HA 0.297 4.615 4.320 -0.002 0.000 0.288 308 K C -0.284 176.378 176.600 0.103 0.000 1.090 308 K CA -0.689 55.648 56.287 0.083 0.000 0.918 308 K CB 0.175 32.709 32.500 0.057 0.000 1.139 308 K HN 0.427 nan 8.250 nan 0.000 0.462 309 L N 5.992 127.321 121.223 0.176 0.000 2.325 309 L HA 0.141 4.480 4.340 -0.002 0.000 0.284 309 L C -0.444 176.496 176.870 0.116 0.000 1.089 309 L CA 0.577 55.502 54.840 0.141 0.000 0.836 309 L CB 0.227 42.418 42.059 0.219 0.000 1.184 309 L HN 0.639 nan 8.230 nan 0.000 0.444 310 E N 3.695 123.937 120.200 0.069 0.000 2.393 310 E HA 0.452 4.801 4.350 -0.002 0.000 0.265 310 E C -1.205 175.418 176.600 0.039 0.000 0.941 310 E CA -1.270 55.164 56.400 0.058 0.000 0.801 310 E CB 1.425 31.153 29.700 0.048 0.000 1.313 310 E HN 0.384 nan 8.360 nan 0.000 0.435 311 L N 1.463 122.707 121.223 0.035 0.000 2.349 311 L HA 0.266 4.605 4.340 -0.002 0.000 0.275 311 L C 0.351 177.232 176.870 0.018 0.000 1.115 311 L CA 0.275 55.130 54.840 0.025 0.000 0.820 311 L CB 0.631 42.705 42.059 0.025 0.000 1.135 311 L HN 0.502 nan 8.230 nan 0.000 0.445 312 K N 0.000 120.407 120.400 0.011 0.000 2.780 312 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 312 K CA 0.000 56.292 56.287 0.008 0.000 0.838 312 K CB 0.000 32.501 32.500 0.002 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543