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 2h6a_1_B DATA FIRST_RESID 24 DATA SEQUENCE EVPLPQLRAY TVDASWLQPM APLQIADHTW QIGTXXXXXX XXXEDLTALL DATA SEQUENCE VQTPDGAVLL DGGMXPQMAS HLLDNMKARG VTPRDLRLIL LSHAHADHAG DATA SEQUENCE PVAELKRRTG AKVAANAESA VLLARGGSDD LHFGXXDGIT YPPXANADRI DATA SEQUENCE VMDGEVITVG GIVFTAHFXM AGHTPGSTAW TWTDTRNGKP VRIAYADSLX DATA SEQUENCE XSAPGYQLQG NPRYPHLIED YRRSFATVRA LPcDVLLTPH PGASNWDYAA DATA SEQUENCE GARXXXXXXX XXXXXAGAKA LTcKAYADAA EQKFDGQLAK ETAG 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.601 176.600 0.002 0.000 1.382 24 E CA 0.000 56.401 56.400 0.002 0.000 0.976 24 E CB 0.000 29.701 29.700 0.002 0.000 0.812 25 V N 4.095 124.011 119.914 0.003 0.000 2.325 25 V HA 0.475 4.594 4.120 -0.002 0.000 0.280 25 V C -2.083 174.013 176.094 0.003 0.000 1.016 25 V CA -1.278 61.024 62.300 0.003 0.000 0.818 25 V CB 0.648 32.473 31.823 0.003 0.000 1.019 25 V HN 0.158 nan 8.190 nan 0.000 0.434 26 P HA 0.474 nan 4.420 nan 0.000 0.276 26 P C -0.171 177.132 177.300 0.005 0.000 1.252 26 P CA -0.631 62.471 63.100 0.004 0.000 0.802 26 P CB 1.164 32.867 31.700 0.004 0.000 1.035 27 L N 1.487 122.713 121.223 0.005 0.000 2.499 27 L HA 0.124 4.463 4.340 -0.002 0.000 0.281 27 L C -1.400 175.474 176.870 0.007 0.000 1.234 27 L CA -1.438 53.406 54.840 0.006 0.000 0.839 27 L CB -0.791 41.271 42.059 0.006 0.000 1.104 27 L HN 0.397 nan 8.230 nan 0.000 0.500 28 P HA 0.059 nan 4.420 nan 0.000 0.272 28 P C -0.994 176.312 177.300 0.009 0.000 1.223 28 P CA -0.520 62.585 63.100 0.008 0.000 0.784 28 P CB 0.537 32.243 31.700 0.010 0.000 0.923 29 Q N 0.856 120.661 119.800 0.009 0.000 2.421 29 Q HA 0.183 4.522 4.340 -0.002 0.000 0.255 29 Q C 0.361 176.368 176.000 0.012 0.000 1.013 29 Q CA -0.216 55.593 55.803 0.009 0.000 0.895 29 Q CB 0.223 28.966 28.738 0.008 0.000 1.271 29 Q HN 0.438 nan 8.270 nan 0.000 0.460 30 L N 1.995 123.227 121.223 0.014 0.000 2.485 30 L HA 0.045 4.384 4.340 -0.002 0.000 0.275 30 L C 0.820 177.703 176.870 0.021 0.000 1.207 30 L CA 0.546 55.397 54.840 0.019 0.000 0.855 30 L CB 0.083 42.154 42.059 0.020 0.000 1.114 30 L HN 0.252 nan 8.230 nan 0.000 0.485 31 R N 2.366 122.882 120.500 0.027 0.000 2.338 31 R HA 0.586 4.925 4.340 -0.002 0.000 0.317 31 R C -0.378 175.950 176.300 0.047 0.000 0.968 31 R CA -0.708 55.409 56.100 0.029 0.000 0.849 31 R CB 1.736 32.052 30.300 0.027 0.000 1.128 31 R HN 0.734 nan 8.270 nan 0.000 0.448 32 A N 2.557 125.403 122.820 0.044 0.000 2.371 32 A HA 0.042 4.360 4.320 -0.002 0.000 0.257 32 A C -0.761 176.887 177.584 0.107 0.000 1.089 32 A CA -0.249 51.829 52.037 0.070 0.000 0.794 32 A CB 0.164 19.190 19.000 0.043 0.000 1.029 32 A HN 0.712 nan 8.150 nan 0.000 0.488 33 Y N 2.923 123.218 120.300 -0.008 0.000 2.674 33 Y HA 0.322 4.872 4.550 -0.001 0.000 0.354 33 Y C 0.917 176.796 175.900 -0.036 0.000 1.089 33 Y CA 0.195 58.279 58.100 -0.026 0.000 1.444 33 Y CB -0.372 38.087 38.460 -0.001 0.000 1.187 33 Y HN 0.700 nan 8.280 nan 0.000 0.523 34 T N 4.048 118.422 114.554 -0.300 0.000 2.902 34 T HA 0.748 5.097 4.350 -0.002 0.000 0.283 34 T C -0.274 174.060 174.700 -0.609 0.000 1.009 34 T CA -0.388 61.494 62.100 -0.363 0.000 1.051 34 T CB 1.462 70.208 68.868 -0.202 0.000 0.999 34 T HN 0.635 nan 8.240 nan 0.000 0.474 35 V N -1.319 118.261 119.914 -0.556 0.000 3.160 35 V HA 0.628 4.747 4.120 -0.002 0.000 0.310 35 V C -0.898 174.825 176.094 -0.618 0.000 1.181 35 V CA -1.363 60.475 62.300 -0.769 0.000 1.047 35 V CB 1.610 33.001 31.823 -0.721 0.000 1.068 35 V HN 0.827 nan 8.190 nan 0.000 0.441 36 D N 1.142 121.009 120.400 -0.888 0.000 2.449 36 D HA 0.363 5.002 4.640 -0.002 0.000 0.236 36 D C 1.297 177.452 176.300 -0.241 0.000 1.149 36 D CA 0.846 54.544 54.000 -0.503 0.000 0.878 36 D CB 1.601 42.113 40.800 -0.480 0.000 1.198 36 D HN 0.962 nan 8.370 nan 0.000 0.446 37 A N 2.191 124.947 122.820 -0.106 0.000 1.948 37 A HA -0.244 4.075 4.320 -0.002 0.000 0.220 37 A C 2.097 179.726 177.584 0.075 0.000 1.177 37 A CA 2.385 54.410 52.037 -0.019 0.000 0.636 37 A CB -0.711 18.281 19.000 -0.014 0.000 0.815 37 A HN 0.600 nan 8.150 nan 0.000 0.449 38 S N -1.858 113.925 115.700 0.138 0.000 2.419 38 S HA -0.194 4.274 4.470 -0.002 0.000 0.233 38 S C 1.543 176.351 174.600 0.347 0.000 1.016 38 S CA 1.197 59.532 58.200 0.224 0.000 0.974 38 S CB -0.704 62.640 63.200 0.240 0.000 0.786 38 S HN 0.670 nan 8.310 nan 0.000 0.492 39 W N 1.483 122.811 121.300 0.046 0.000 2.465 39 W HA 0.338 4.998 4.660 0.000 0.000 0.268 39 W C 1.566 178.105 176.519 0.032 0.000 1.242 39 W CA -0.139 57.249 57.345 0.071 0.000 1.248 39 W CB -0.577 28.921 29.460 0.065 0.000 1.118 39 W HN 0.319 nan 8.180 nan 0.000 0.587 40 L N 0.075 121.434 121.223 0.227 0.000 2.857 40 L HA 0.196 4.534 4.340 -0.002 0.000 0.249 40 L C 0.610 177.494 176.870 0.024 0.000 1.172 40 L CA -0.101 54.797 54.840 0.096 0.000 0.980 40 L CB -0.140 41.952 42.059 0.055 0.000 1.299 40 L HN -0.336 nan 8.230 nan 0.000 0.535 41 Q N 2.217 122.044 119.800 0.045 0.000 2.377 41 Q HA 0.292 4.630 4.340 -0.002 0.000 0.249 41 Q C -2.441 173.520 176.000 -0.065 0.000 1.005 41 Q CA -2.097 53.709 55.803 0.004 0.000 0.912 41 Q CB 0.985 29.755 28.738 0.054 0.000 1.223 41 Q HN -0.072 nan 8.270 nan 0.000 0.459 42 P HA 0.035 nan 4.420 nan 0.000 0.267 42 P C -0.893 176.352 177.300 -0.092 0.000 1.200 42 P CA 0.394 63.255 63.100 -0.398 0.000 0.772 42 P CB 0.462 31.899 31.700 -0.438 0.000 0.855 43 M N 0.626 120.248 119.600 0.036 0.000 2.572 43 M HA 0.813 5.292 4.480 -0.002 0.000 0.299 43 M C -0.831 175.584 176.300 0.192 0.000 1.205 43 M CA -1.302 54.071 55.300 0.122 0.000 0.876 43 M CB 2.375 35.044 32.600 0.116 0.000 1.728 43 M HN 0.172 nan 8.290 nan 0.000 0.458 44 A N 1.562 124.460 122.820 0.131 0.000 2.406 44 A HA 0.669 4.988 4.320 -0.002 0.000 0.243 44 A C -2.513 175.129 177.584 0.096 0.000 1.082 44 A CA -1.169 50.928 52.037 0.101 0.000 0.786 44 A CB -0.848 18.200 19.000 0.081 0.000 1.029 44 A HN 0.647 nan 8.150 nan 0.000 0.495 45 P HA 0.252 nan 4.420 nan 0.000 0.265 45 P C -0.924 176.579 177.300 0.338 0.000 1.193 45 P CA 0.143 63.334 63.100 0.152 0.000 0.765 45 P CB 0.377 32.070 31.700 -0.012 0.000 0.823 46 L N 3.336 124.737 121.223 0.296 0.000 2.319 46 L HA 0.374 4.713 4.340 -0.002 0.000 0.281 46 L C -0.229 176.645 176.870 0.006 0.000 1.005 46 L CA -0.517 54.421 54.840 0.163 0.000 0.828 46 L CB 1.423 43.505 42.059 0.039 0.000 1.227 46 L HN 0.261 nan 8.230 nan 0.000 0.415 47 Q N 3.473 123.051 119.800 -0.369 0.000 2.304 47 Q HA 0.231 4.570 4.340 -0.002 0.000 0.260 47 Q C 0.130 175.872 176.000 -0.430 0.000 0.965 47 Q CA -0.202 54.998 55.803 -1.005 0.000 0.898 47 Q CB 0.976 28.834 28.738 -1.468 0.000 1.196 47 Q HN 0.781 nan 8.270 nan 0.000 0.402 48 I N 1.535 121.877 120.570 -0.379 0.000 3.300 48 I HA 0.324 4.492 4.170 -0.002 0.000 0.279 48 I C 0.656 176.706 176.117 -0.112 0.000 1.172 48 I CA 0.631 61.861 61.300 -0.115 0.000 1.431 48 I CB -0.757 37.189 38.000 -0.091 0.000 1.240 48 I HN 0.628 nan 8.210 nan 0.000 0.453 49 A N 0.208 122.918 122.820 -0.183 0.000 2.534 49 A HA 0.445 4.763 4.320 -0.002 0.000 0.300 49 A C 0.162 177.654 177.584 -0.153 0.000 1.223 49 A CA -0.275 51.697 52.037 -0.107 0.000 0.666 49 A CB 0.272 19.268 19.000 -0.007 0.000 1.316 49 A HN 0.028 nan 8.150 nan 0.000 0.468 50 D N -0.338 120.023 120.400 -0.065 0.000 2.158 50 D HA -0.116 4.522 4.640 -0.002 0.000 0.197 50 D C 0.835 176.988 176.300 -0.244 0.000 0.995 50 D CA 2.340 56.241 54.000 -0.164 0.000 0.846 50 D CB -0.099 40.605 40.800 -0.159 0.000 0.941 50 D HN 0.648 nan 8.370 nan 0.000 0.456 51 H N -2.126 117.003 119.070 0.099 0.000 2.893 51 H HA 0.303 4.858 4.556 -0.002 0.000 0.270 51 H C -0.328 175.167 175.328 0.278 0.000 1.095 51 H CA 0.049 56.222 56.048 0.209 0.000 1.186 51 H CB 0.859 30.721 29.762 0.167 0.000 1.562 51 H HN -0.172 nan 8.280 nan 0.000 0.536 52 T N 0.813 115.502 114.554 0.226 0.000 2.786 52 T HA 0.289 4.638 4.350 -0.002 0.000 0.283 52 T C -1.160 173.508 174.700 -0.053 0.000 0.992 52 T CA -0.598 61.640 62.100 0.229 0.000 0.954 52 T CB 0.954 70.017 68.868 0.326 0.000 0.934 52 T HN 0.174 nan 8.240 nan 0.000 0.440 53 W N 1.807 123.109 121.300 0.003 0.000 2.915 53 W HA 0.562 5.220 4.660 -0.003 0.000 0.337 53 W C -0.227 176.203 176.519 -0.150 0.000 1.102 53 W CA -1.002 56.303 57.345 -0.066 0.000 1.224 53 W CB 1.388 30.809 29.460 -0.066 0.000 1.416 53 W HN 0.411 nan 8.180 nan 0.000 0.503 54 Q N 3.693 123.481 119.800 -0.019 0.000 2.294 54 Q HA 0.430 4.769 4.340 -0.002 0.000 0.257 54 Q C -0.148 175.786 176.000 -0.109 0.000 0.955 54 Q CA 0.210 55.873 55.803 -0.234 0.000 0.936 54 Q CB 0.662 28.999 28.738 -0.669 0.000 1.188 54 Q HN 0.612 nan 8.270 nan 0.000 0.420 55 I N 0.832 121.339 120.570 -0.104 0.000 4.310 55 I HA 0.582 4.750 4.170 -0.002 0.000 0.328 55 I C 0.609 176.713 176.117 -0.022 0.000 1.406 55 I CA -0.517 60.739 61.300 -0.072 0.000 1.174 55 I CB 0.719 38.648 38.000 -0.118 0.000 1.279 55 I HN 0.534 nan 8.210 nan 0.000 0.471 56 G N 1.726 110.528 108.800 0.004 0.000 2.928 56 G HA2 0.478 4.437 3.960 -0.002 0.000 0.163 56 G HA3 0.478 4.437 3.960 -0.002 0.000 0.163 56 G C 0.155 175.182 174.900 0.211 0.000 1.573 56 G CA 0.619 45.787 45.100 0.114 0.000 1.084 56 G HN 0.378 nan 8.290 nan 0.000 0.569 68 D N 0.630 121.144 120.400 0.189 0.000 2.479 68 D HA 0.305 4.943 4.640 -0.002 0.000 0.218 68 D C -0.529 175.737 176.300 -0.056 0.000 1.177 68 D CA 0.229 54.270 54.000 0.068 0.000 0.830 68 D CB 0.998 41.842 40.800 0.073 0.000 1.014 68 D HN 0.119 nan 8.370 nan 0.000 0.503 69 L N 0.567 121.820 121.223 0.049 0.000 2.409 69 L HA 0.312 4.651 4.340 -0.002 0.000 0.272 69 L C 0.041 176.987 176.870 0.128 0.000 0.980 69 L CA -0.511 54.319 54.840 -0.015 0.000 0.826 69 L CB 2.461 44.484 42.059 -0.061 0.000 1.268 69 L HN -0.312 nan 8.230 nan 0.000 0.407 70 T N 2.311 116.957 114.554 0.154 0.000 2.884 70 T HA 0.574 4.922 4.350 -0.002 0.000 0.298 70 T C -0.001 174.723 174.700 0.041 0.000 0.998 70 T CA -0.286 61.904 62.100 0.150 0.000 1.124 70 T CB 1.185 70.188 68.868 0.225 0.000 0.931 70 T HN 0.658 nan 8.240 nan 0.000 0.531 71 A N 3.768 126.548 122.820 -0.067 0.000 2.476 71 A HA 0.602 4.920 4.320 -0.002 0.000 0.280 71 A C -0.802 176.680 177.584 -0.170 0.000 1.081 71 A CA -0.695 51.283 52.037 -0.099 0.000 0.753 71 A CB 0.714 19.684 19.000 -0.051 0.000 1.248 71 A HN 0.786 nan 8.150 nan 0.000 0.424 72 L N 2.659 123.736 121.223 -0.244 0.000 2.275 72 L HA 0.495 4.833 4.340 -0.002 0.000 0.288 72 L C -0.558 176.218 176.870 -0.157 0.000 1.046 72 L CA -0.833 53.881 54.840 -0.210 0.000 0.805 72 L CB 1.525 43.418 42.059 -0.277 0.000 1.193 72 L HN 0.677 nan 8.230 nan 0.000 0.426 73 L N 5.011 126.202 121.223 -0.053 0.000 2.272 73 L HA 0.463 4.801 4.340 -0.002 0.000 0.289 73 L C -0.524 176.382 176.870 0.060 0.000 1.032 73 L CA -0.132 54.684 54.840 -0.041 0.000 0.810 73 L CB 1.600 43.635 42.059 -0.040 0.000 1.205 73 L HN 0.243 nan 8.230 nan 0.000 0.422 74 V N 5.411 125.313 119.914 -0.019 0.000 2.334 74 V HA 0.391 4.510 4.120 -0.002 0.000 0.281 74 V C -0.183 175.960 176.094 0.082 0.000 1.016 74 V CA -0.600 61.747 62.300 0.079 0.000 0.832 74 V CB 1.168 32.996 31.823 0.008 0.000 0.999 74 V HN 0.715 nan 8.190 nan 0.000 0.439 75 Q N 3.251 123.162 119.800 0.183 0.000 2.349 75 Q HA 0.444 4.783 4.340 -0.002 0.000 0.254 75 Q C 0.366 176.478 176.000 0.187 0.000 0.980 75 Q CA -0.263 55.625 55.803 0.142 0.000 0.924 75 Q CB 1.648 30.471 28.738 0.143 0.000 1.209 75 Q HN 0.912 nan 8.270 nan 0.000 0.445 76 T N -1.425 113.180 114.554 0.086 0.000 2.948 76 T HA 0.426 4.775 4.350 -0.002 0.000 0.285 76 T C -1.801 172.933 174.700 0.057 0.000 1.019 76 T CA -2.060 60.069 62.100 0.050 0.000 1.013 76 T CB 1.194 70.067 68.868 0.008 0.000 1.117 76 T HN 0.238 nan 8.240 nan 0.000 0.533 77 P HA 0.118 nan 4.420 nan 0.000 0.230 77 P C 0.078 177.388 177.300 0.017 0.000 1.158 77 P CA 0.726 63.851 63.100 0.041 0.000 0.769 77 P CB 0.084 31.807 31.700 0.039 0.000 0.807 78 D N -0.005 120.400 120.400 0.008 0.000 2.755 78 D HA 0.381 5.019 4.640 -0.002 0.000 0.257 78 D C 1.021 177.313 176.300 -0.013 0.000 1.291 78 D CA 0.259 54.258 54.000 -0.003 0.000 0.836 78 D CB 0.485 41.283 40.800 -0.004 0.000 1.059 78 D HN 0.111 nan 8.370 nan 0.000 0.486 79 G N 0.370 109.162 108.800 -0.014 0.000 2.603 79 G HA2 0.215 4.174 3.960 -0.002 0.000 0.686 79 G HA3 0.215 4.174 3.960 -0.002 0.000 0.686 79 G C -0.867 174.010 174.900 -0.039 0.000 1.286 79 G CA -0.547 44.534 45.100 -0.032 0.000 0.871 79 G HN 0.386 nan 8.290 nan 0.000 0.568 80 A N -0.963 121.817 122.820 -0.066 0.000 2.320 80 A HA 0.905 5.224 4.320 -0.002 0.000 0.334 80 A C 0.009 177.503 177.584 -0.150 0.000 1.147 80 A CA -0.197 51.789 52.037 -0.086 0.000 0.820 80 A CB 1.856 20.803 19.000 -0.089 0.000 1.218 80 A HN 1.914 nan 8.150 nan 0.000 0.482 81 V N 1.920 121.714 119.914 -0.201 0.000 2.513 81 V HA 0.482 4.601 4.120 -0.002 0.000 0.299 81 V C -0.695 175.195 176.094 -0.340 0.000 1.035 81 V CA -0.520 61.560 62.300 -0.366 0.000 0.889 81 V CB 1.361 32.795 31.823 -0.649 0.000 0.988 81 V HN 0.793 nan 8.190 nan 0.000 0.440 82 L N 5.938 126.955 121.223 -0.343 0.000 2.313 82 L HA 0.672 5.011 4.340 -0.002 0.000 0.283 82 L C -0.969 175.688 176.870 -0.355 0.000 1.013 82 L CA -0.114 54.553 54.840 -0.289 0.000 0.816 82 L CB 1.409 43.347 42.059 -0.202 0.000 1.236 82 L HN 0.529 nan 8.230 nan 0.000 0.419 83 L N 5.463 126.478 121.223 -0.348 0.000 2.277 83 L HA 0.591 4.929 4.340 -0.002 0.000 0.284 83 L C -0.709 176.075 176.870 -0.142 0.000 1.028 83 L CA -0.343 54.317 54.840 -0.300 0.000 0.835 83 L CB 0.833 42.676 42.059 -0.360 0.000 1.215 83 L HN 0.620 nan 8.230 nan 0.000 0.425 84 D N 2.290 122.669 120.400 -0.035 0.000 10.847 84 D HA -0.122 4.517 4.640 -0.002 0.000 0.350 84 D C 0.640 176.925 176.300 -0.024 0.000 3.129 84 D CA 1.326 55.343 54.000 0.029 0.000 2.659 84 D CB 0.002 40.896 40.800 0.156 0.000 1.194 84 D HN 0.778 nan 8.370 nan 0.000 0.939 85 G N -0.152 108.641 108.800 -0.011 0.000 3.342 85 G HA2 0.585 4.544 3.960 -0.002 0.000 0.252 85 G HA3 0.585 4.544 3.960 -0.002 0.000 0.252 85 G C 0.865 175.765 174.900 0.001 0.000 1.011 85 G CA 1.142 46.231 45.100 -0.019 0.000 0.869 85 G HN 1.268 nan 8.290 nan 0.000 0.514 86 G N 0.715 109.516 108.800 0.001 0.000 2.498 86 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.245 86 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.245 86 G C 0.338 175.208 174.900 -0.050 0.000 1.204 86 G CA 0.105 45.191 45.100 -0.025 0.000 0.933 86 G HN 0.252 nan 8.290 nan 0.000 0.574 90 Q N 0.327 120.167 119.800 0.066 0.000 2.444 90 Q HA 0.160 4.498 4.340 -0.002 0.000 0.206 90 Q C 1.203 177.239 176.000 0.060 0.000 0.948 90 Q CA 0.716 56.553 55.803 0.056 0.000 0.946 90 Q CB -0.100 28.667 28.738 0.048 0.000 1.027 90 Q HN 0.447 nan 8.270 nan 0.000 0.513 91 M N 0.217 119.857 119.600 0.068 0.000 2.561 91 M HA 0.165 4.644 4.480 -0.002 0.000 0.238 91 M C 1.931 178.287 176.300 0.093 0.000 1.131 91 M CA 0.507 55.866 55.300 0.098 0.000 1.046 91 M CB 0.088 32.752 32.600 0.106 0.000 1.532 91 M HN 0.311 nan 8.290 nan 0.000 0.497 92 A N 0.240 123.093 122.820 0.055 0.000 1.873 92 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 92 A C 2.278 179.875 177.584 0.021 0.000 1.193 92 A CA 2.462 54.515 52.037 0.028 0.000 0.629 92 A CB -0.810 18.202 19.000 0.021 0.000 0.826 92 A HN 0.430 nan 8.150 nan 0.000 0.447 93 S N -1.594 114.129 115.700 0.039 0.000 2.368 93 S HA -0.133 4.335 4.470 -0.002 0.000 0.224 93 S C 1.891 176.513 174.600 0.037 0.000 1.029 93 S CA 1.405 59.622 58.200 0.028 0.000 0.988 93 S CB -0.515 62.706 63.200 0.035 0.000 0.838 93 S HN 0.875 nan 8.310 nan 0.000 0.462 94 H N 1.893 120.957 119.070 -0.010 0.000 2.319 94 H HA -0.004 4.551 4.556 -0.001 0.000 0.299 94 H C 1.804 177.115 175.328 -0.027 0.000 1.092 94 H CA 1.674 57.714 56.048 -0.014 0.000 1.302 94 H CB -0.519 29.241 29.762 -0.002 0.000 1.373 94 H HN 0.270 nan 8.280 nan 0.000 0.497 95 L N -0.268 120.830 121.223 -0.209 0.000 2.012 95 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 95 L C 2.676 179.418 176.870 -0.214 0.000 1.073 95 L CA 1.396 56.087 54.840 -0.248 0.000 0.748 95 L CB -0.540 41.456 42.059 -0.106 0.000 0.891 95 L HN 0.314 nan 8.230 nan 0.000 0.431 96 L N -0.547 120.595 121.223 -0.135 0.000 2.083 96 L HA -0.230 4.108 4.340 -0.002 0.000 0.209 96 L C 2.222 179.015 176.870 -0.128 0.000 1.083 96 L CA 0.984 55.756 54.840 -0.112 0.000 0.752 96 L CB -0.629 41.388 42.059 -0.070 0.000 0.899 96 L HN 0.291 nan 8.230 nan 0.000 0.433 97 D N -0.236 120.082 120.400 -0.137 0.000 2.117 97 D HA -0.149 4.490 4.640 -0.002 0.000 0.198 97 D C 1.980 178.177 176.300 -0.172 0.000 0.982 97 D CA 0.981 54.908 54.000 -0.123 0.000 0.828 97 D CB -0.226 40.529 40.800 -0.075 0.000 0.967 97 D HN 0.218 nan 8.370 nan 0.000 0.464 98 N N -0.005 118.532 118.700 -0.272 0.000 2.216 98 N HA -0.016 4.723 4.740 -0.002 0.000 0.183 98 N C 1.873 177.239 175.510 -0.240 0.000 1.017 98 N CA 0.465 53.354 53.050 -0.269 0.000 0.861 98 N CB -0.174 38.104 38.487 -0.349 0.000 0.986 98 N HN 0.220 nan 8.380 nan 0.000 0.428 99 M N 0.645 120.114 119.600 -0.218 0.000 2.086 99 M HA -0.157 4.321 4.480 -0.002 0.000 0.261 99 M C 2.111 178.303 176.300 -0.179 0.000 1.067 99 M CA 1.441 56.624 55.300 -0.195 0.000 1.116 99 M CB -0.129 32.377 32.600 -0.158 0.000 1.348 99 M HN 0.030 nan 8.290 nan 0.000 0.407 100 K N 0.379 120.690 120.400 -0.149 0.000 2.063 100 K HA -0.159 4.160 4.320 -0.002 0.000 0.208 100 K C 1.877 178.394 176.600 -0.138 0.000 1.048 100 K CA 1.549 57.762 56.287 -0.123 0.000 0.928 100 K CB -0.130 32.314 32.500 -0.094 0.000 0.713 100 K HN 0.312 nan 8.250 nan 0.000 0.442 101 A N 1.255 123.982 122.820 -0.155 0.000 2.019 101 A HA -0.115 4.203 4.320 -0.002 0.000 0.219 101 A C 1.789 179.234 177.584 -0.232 0.000 1.164 101 A CA 1.109 53.047 52.037 -0.165 0.000 0.644 101 A CB -0.269 18.638 19.000 -0.155 0.000 0.805 101 A HN 0.233 nan 8.150 nan 0.000 0.449 102 R N -1.321 119.001 120.500 -0.297 0.000 2.310 102 R HA 0.137 4.476 4.340 -0.002 0.000 0.202 102 R C 1.152 177.292 176.300 -0.267 0.000 0.933 102 R CA 0.729 56.587 56.100 -0.404 0.000 1.054 102 R CB -0.276 29.695 30.300 -0.548 0.000 0.985 102 R HN 0.791 nan 8.270 nan 0.000 0.489 103 G N 0.840 109.528 108.800 -0.186 0.000 2.132 103 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.234 103 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.234 103 G C -0.040 174.793 174.900 -0.111 0.000 0.989 103 G CA 0.061 45.085 45.100 -0.128 0.000 0.676 103 G HN 0.145 nan 8.290 nan 0.000 0.522 104 V N 2.353 122.190 119.914 -0.128 0.000 2.328 104 V HA 0.606 4.725 4.120 -0.002 0.000 0.278 104 V C 1.069 177.105 176.094 -0.096 0.000 1.021 104 V CA 0.042 62.277 62.300 -0.108 0.000 0.838 104 V CB 1.051 32.799 31.823 -0.125 0.000 0.999 104 V HN 0.690 nan 8.190 nan 0.000 0.447 105 T N 3.380 117.888 114.554 -0.076 0.000 2.849 105 T HA 0.309 4.657 4.350 -0.002 0.000 0.284 105 T C -1.632 173.028 174.700 -0.066 0.000 1.004 105 T CA -1.670 60.391 62.100 -0.066 0.000 1.021 105 T CB 1.384 70.221 68.868 -0.052 0.000 1.013 105 T HN 0.365 nan 8.240 nan 0.000 0.527 106 P HA -0.161 nan 4.420 nan 0.000 0.216 106 P C 1.629 178.897 177.300 -0.053 0.000 1.153 106 P CA 1.328 64.394 63.100 -0.056 0.000 0.858 106 P CB -0.079 31.593 31.700 -0.046 0.000 0.789 107 R N -0.303 120.169 120.500 -0.046 0.000 2.193 107 R HA -0.107 4.231 4.340 -0.002 0.000 0.229 107 R C 1.245 177.516 176.300 -0.048 0.000 1.110 107 R CA 1.690 57.764 56.100 -0.043 0.000 0.988 107 R CB -1.007 29.272 30.300 -0.035 0.000 0.871 107 R HN 0.088 nan 8.270 nan 0.000 0.458 108 D N 0.717 121.085 120.400 -0.054 0.000 2.317 108 D HA -0.038 4.601 4.640 -0.002 0.000 0.211 108 D C 0.160 176.419 176.300 -0.068 0.000 0.966 108 D CA 0.411 54.377 54.000 -0.056 0.000 0.876 108 D CB 0.007 40.773 40.800 -0.058 0.000 0.927 108 D HN 0.149 nan 8.370 nan 0.000 0.519 109 L N 1.444 122.620 121.223 -0.077 0.000 2.369 109 L HA 0.129 4.467 4.340 -0.002 0.000 0.279 109 L C 1.171 177.984 176.870 -0.095 0.000 1.108 109 L CA 0.234 55.017 54.840 -0.095 0.000 0.852 109 L CB 0.466 42.465 42.059 -0.099 0.000 1.169 109 L HN -0.256 nan 8.230 nan 0.000 0.452 110 R N 3.588 124.021 120.500 -0.111 0.000 2.195 110 R HA 0.326 4.664 4.340 -0.002 0.000 0.197 110 R C -0.785 175.435 176.300 -0.133 0.000 0.990 110 R CA -0.077 55.960 56.100 -0.105 0.000 1.048 110 R CB 0.403 30.647 30.300 -0.094 0.000 0.997 110 R HN 0.463 nan 8.270 nan 0.000 0.502 111 L N 0.700 121.812 121.223 -0.186 0.000 2.482 111 L HA 0.489 4.828 4.340 -0.002 0.000 0.263 111 L C -1.613 175.085 176.870 -0.287 0.000 0.957 111 L CA -0.559 54.136 54.840 -0.241 0.000 0.836 111 L CB 2.101 43.966 42.059 -0.323 0.000 1.324 111 L HN -0.099 nan 8.230 nan 0.000 0.406 112 I N 5.420 125.839 120.570 -0.252 0.000 2.433 112 I HA 0.493 4.662 4.170 -0.002 0.000 0.292 112 I C -0.774 175.163 176.117 -0.299 0.000 1.001 112 I CA -0.488 60.660 61.300 -0.254 0.000 1.119 112 I CB 1.680 39.590 38.000 -0.150 0.000 1.289 112 I HN 0.459 nan 8.210 nan 0.000 0.438 113 L N 6.596 127.575 121.223 -0.406 0.000 2.319 113 L HA 0.682 5.020 4.340 -0.002 0.000 0.267 113 L C -0.885 175.878 176.870 -0.178 0.000 1.011 113 L CA -0.874 53.686 54.840 -0.467 0.000 0.818 113 L CB 2.136 43.495 42.059 -1.167 0.000 1.316 113 L HN 0.402 nan 8.230 nan 0.000 0.432 114 L N -0.110 121.167 121.223 0.091 0.000 2.401 114 L HA 0.379 4.718 4.340 -0.002 0.000 0.266 114 L C 0.807 177.899 176.870 0.369 0.000 0.991 114 L CA -0.376 54.577 54.840 0.189 0.000 0.818 114 L CB 2.308 44.439 42.059 0.119 0.000 1.321 114 L HN 0.792 nan 8.230 nan 0.000 0.413 115 S N 0.126 115.974 115.700 0.246 0.000 2.335 115 S HA -0.020 4.449 4.470 -0.002 0.000 0.216 115 S C 0.457 175.145 174.600 0.147 0.000 1.032 115 S CA 0.762 59.039 58.200 0.128 0.000 1.000 115 S CB -0.315 62.799 63.200 -0.143 0.000 0.928 115 S HN 0.811 nan 8.310 nan 0.000 0.434 116 H N -1.366 117.707 119.070 0.005 0.000 3.037 116 H HA 0.673 5.227 4.556 -0.003 0.000 0.355 116 H C -1.032 174.336 175.328 0.068 0.000 1.263 116 H CA -0.570 55.482 56.048 0.007 0.000 1.129 116 H CB 1.281 31.022 29.762 -0.034 0.000 1.861 116 H HN 0.274 nan 8.280 nan 0.000 0.546 117 A N 2.307 125.204 122.820 0.129 0.000 3.019 117 A HA 0.166 4.484 4.320 -0.002 0.000 0.262 117 A C -0.251 177.521 177.584 0.314 0.000 1.509 117 A CA -0.284 51.852 52.037 0.164 0.000 1.159 117 A CB -1.460 17.675 19.000 0.226 0.000 1.042 117 A HN 0.696 nan 8.150 nan 0.000 0.641 118 H N -1.333 117.855 119.070 0.197 0.000 2.508 118 H HA 0.432 4.987 4.556 -0.002 0.000 0.344 118 H C 1.554 176.779 175.328 -0.172 0.000 1.192 118 H CA -0.409 55.789 56.048 0.251 0.000 1.290 118 H CB 1.561 31.640 29.762 0.529 0.000 1.571 118 H HN 0.367 nan 8.280 nan 0.000 0.555 119 A N 1.192 124.027 122.820 0.025 0.000 2.024 119 A HA -0.209 4.110 4.320 -0.002 0.000 0.220 119 A C 1.325 178.836 177.584 -0.122 0.000 1.164 119 A CA 1.903 53.818 52.037 -0.203 0.000 0.643 119 A CB -0.486 18.597 19.000 0.139 0.000 0.806 119 A HN 0.822 nan 8.150 nan 0.000 0.451 120 D N -1.684 118.685 120.400 -0.051 0.000 2.349 120 D HA -0.033 4.605 4.640 -0.002 0.000 0.224 120 D C 1.134 177.014 176.300 -0.700 0.000 1.029 120 D CA 0.945 54.822 54.000 -0.204 0.000 0.879 120 D CB -0.274 40.503 40.800 -0.039 0.000 0.906 120 D HN 0.665 nan 8.370 nan 0.000 0.528 121 H N -0.592 118.407 119.070 -0.119 0.000 3.067 121 H HA 0.473 5.028 4.556 -0.002 0.000 0.241 121 H C 1.169 176.391 175.328 -0.177 0.000 0.961 121 H CA 0.623 56.565 56.048 -0.177 0.000 1.123 121 H CB 0.494 30.077 29.762 -0.297 0.000 1.448 121 H HN 0.230 nan 8.280 nan 0.000 0.457 122 A N 1.096 123.793 122.820 -0.205 0.000 2.390 122 A HA 0.334 4.653 4.320 -0.002 0.000 0.232 122 A C 2.312 179.680 177.584 -0.360 0.000 1.233 122 A CA 0.634 52.523 52.037 -0.246 0.000 0.907 122 A CB -0.385 18.474 19.000 -0.236 0.000 0.967 122 A HN 0.320 nan 8.150 nan 0.000 0.512 123 G N 1.996 110.574 108.800 -0.369 0.000 2.529 123 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.219 123 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.219 123 G C -0.164 174.722 174.900 -0.023 0.000 1.177 123 G CA 1.616 46.575 45.100 -0.235 0.000 0.773 123 G HN 0.536 nan 8.290 nan 0.000 0.573 124 P HA 0.221 nan 4.420 nan 0.000 0.262 124 P C 1.560 178.874 177.300 0.025 0.000 1.304 124 P CA -0.091 63.024 63.100 0.025 0.000 0.859 124 P CB 0.591 32.300 31.700 0.016 0.000 1.310 125 V N 1.195 121.125 119.914 0.026 0.000 2.295 125 V HA -0.258 3.860 4.120 -0.002 0.000 0.246 125 V C 2.798 178.917 176.094 0.042 0.000 1.049 125 V CA 2.428 64.743 62.300 0.026 0.000 1.024 125 V CB -1.553 30.292 31.823 0.037 0.000 0.648 125 V HN 0.144 nan 8.190 nan 0.000 0.447 126 A N -0.280 122.588 122.820 0.079 0.000 1.873 126 A HA -0.336 3.982 4.320 -0.002 0.000 0.218 126 A C 2.299 179.905 177.584 0.036 0.000 1.193 126 A CA 2.368 54.442 52.037 0.062 0.000 0.629 126 A CB -0.642 18.405 19.000 0.079 0.000 0.826 126 A HN 0.650 nan 8.150 nan 0.000 0.447 127 E N -0.313 119.911 120.200 0.039 0.000 2.077 127 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 127 E C 1.965 178.568 176.600 0.006 0.000 0.989 127 E CA 1.146 57.560 56.400 0.023 0.000 0.800 127 E CB -0.235 29.483 29.700 0.029 0.000 0.746 127 E HN 0.624 nan 8.360 nan 0.000 0.452 128 L N 0.660 121.883 121.223 0.000 0.000 2.046 128 L HA -0.207 4.131 4.340 -0.002 0.000 0.208 128 L C 2.625 179.482 176.870 -0.023 0.000 1.077 128 L CA 1.368 56.196 54.840 -0.019 0.000 0.747 128 L CB -0.344 41.696 42.059 -0.032 0.000 0.896 128 L HN 0.081 nan 8.230 nan 0.000 0.432 129 K N -0.146 120.245 120.400 -0.014 0.000 2.063 129 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 129 K C 2.237 178.829 176.600 -0.014 0.000 1.048 129 K CA 1.324 57.601 56.287 -0.016 0.000 0.928 129 K CB -0.170 32.326 32.500 -0.007 0.000 0.713 129 K HN 0.308 nan 8.250 nan 0.000 0.442 130 R N 0.461 120.958 120.500 -0.006 0.000 2.115 130 R HA -0.057 4.282 4.340 -0.002 0.000 0.230 130 R C 2.047 178.340 176.300 -0.011 0.000 1.111 130 R CA 1.070 57.167 56.100 -0.006 0.000 0.976 130 R CB -0.045 30.256 30.300 0.001 0.000 0.870 130 R HN 0.163 nan 8.270 nan 0.000 0.445 131 R N 0.010 120.501 120.500 -0.015 0.000 2.312 131 R HA 0.051 4.389 4.340 -0.002 0.000 0.205 131 R C 0.551 176.834 176.300 -0.028 0.000 0.904 131 R CA 0.639 56.727 56.100 -0.019 0.000 1.052 131 R CB 0.757 31.047 30.300 -0.018 0.000 1.014 131 R HN 0.189 nan 8.270 nan 0.000 0.503 132 T N -5.284 109.251 114.554 -0.032 0.000 2.838 132 T HA 0.354 4.703 4.350 -0.002 0.000 0.292 132 T C 1.073 175.749 174.700 -0.040 0.000 1.113 132 T CA -0.550 61.525 62.100 -0.041 0.000 1.008 132 T CB 1.831 70.667 68.868 -0.054 0.000 1.259 132 T HN -0.013 nan 8.240 nan 0.000 0.520 133 G N -0.067 108.706 108.800 -0.045 0.000 2.708 133 G HA2 0.350 4.309 3.960 -0.002 0.000 0.210 133 G HA3 0.350 4.309 3.960 -0.002 0.000 0.210 133 G C 0.694 175.563 174.900 -0.051 0.000 1.141 133 G CA 0.213 45.286 45.100 -0.044 0.000 0.788 133 G HN 1.222 nan 8.290 nan 0.000 0.531 134 A N 0.200 122.984 122.820 -0.059 0.000 2.440 134 A HA 0.563 4.882 4.320 -0.002 0.000 0.251 134 A C 0.360 177.905 177.584 -0.064 0.000 1.089 134 A CA -0.052 51.940 52.037 -0.075 0.000 0.779 134 A CB 0.492 19.439 19.000 -0.088 0.000 1.022 134 A HN 0.311 nan 8.150 nan 0.000 0.492 135 K N 1.132 121.488 120.400 -0.074 0.000 2.156 135 K HA 0.595 4.914 4.320 -0.002 0.000 0.250 135 K C -1.173 175.381 176.600 -0.077 0.000 0.955 135 K CA -0.714 55.536 56.287 -0.061 0.000 0.855 135 K CB 2.163 34.632 32.500 -0.052 0.000 1.101 135 K HN 0.407 nan 8.250 nan 0.000 0.434 136 V N 1.775 121.657 119.914 -0.053 0.000 2.435 136 V HA 0.468 4.587 4.120 -0.002 0.000 0.290 136 V C -0.471 175.604 176.094 -0.032 0.000 1.030 136 V CA -0.722 61.547 62.300 -0.052 0.000 0.881 136 V CB 1.344 33.157 31.823 -0.016 0.000 0.983 136 V HN 0.889 nan 8.190 nan 0.000 0.445 137 A N 4.206 126.999 122.820 -0.046 0.000 2.318 137 A HA 0.989 5.308 4.320 -0.002 0.000 0.324 137 A C -0.150 177.505 177.584 0.119 0.000 1.170 137 A CA -0.062 51.992 52.037 0.028 0.000 0.810 137 A CB 1.355 20.363 19.000 0.014 0.000 1.198 137 A HN 1.480 nan 8.150 nan 0.000 0.484 138 A N 2.499 125.411 122.820 0.154 0.000 2.612 138 A HA 0.686 5.005 4.320 -0.002 0.000 0.293 138 A C -0.479 177.186 177.584 0.135 0.000 1.075 138 A CA -0.697 51.448 52.037 0.179 0.000 0.680 138 A CB 0.760 19.827 19.000 0.111 0.000 1.279 138 A HN 1.313 nan 8.150 nan 0.000 0.411 139 N N 0.664 119.401 118.700 0.063 0.000 2.354 139 N HA 0.429 5.167 4.740 -0.002 0.000 0.246 139 N C 1.097 176.590 175.510 -0.029 0.000 1.285 139 N CA 0.238 53.279 53.050 -0.015 0.000 0.925 139 N CB 0.533 38.775 38.487 -0.409 0.000 1.174 139 N HN 0.929 nan 8.380 nan 0.000 0.478 140 A N 0.031 122.844 122.820 -0.011 0.000 1.902 140 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 140 A C 1.896 179.453 177.584 -0.046 0.000 1.181 140 A CA 1.231 53.263 52.037 -0.009 0.000 0.623 140 A CB -0.697 18.308 19.000 0.009 0.000 0.818 140 A HN 0.760 nan 8.150 nan 0.000 0.443 141 E N 0.161 120.301 120.200 -0.100 0.000 2.051 141 E HA -0.121 4.228 4.350 -0.002 0.000 0.192 141 E C 2.380 178.935 176.600 -0.074 0.000 0.991 141 E CA 1.477 57.811 56.400 -0.110 0.000 0.799 141 E CB -0.453 29.145 29.700 -0.170 0.000 0.748 141 E HN 0.563 nan 8.360 nan 0.000 0.449 142 S N 0.821 116.474 115.700 -0.078 0.000 2.383 142 S HA -0.102 4.367 4.470 -0.002 0.000 0.227 142 S C 2.071 176.689 174.600 0.030 0.000 1.026 142 S CA 0.955 59.150 58.200 -0.008 0.000 0.981 142 S CB -0.124 63.078 63.200 0.004 0.000 0.818 142 S HN 0.387 nan 8.310 nan 0.000 0.472 143 A N 1.103 123.933 122.820 0.017 0.000 1.902 143 A HA -0.051 4.268 4.320 -0.002 0.000 0.217 143 A C 2.322 179.919 177.584 0.022 0.000 1.181 143 A CA 1.471 53.526 52.037 0.030 0.000 0.623 143 A CB -0.876 18.139 19.000 0.025 0.000 0.818 143 A HN 0.343 nan 8.150 nan 0.000 0.443 144 V N -0.423 119.493 119.914 0.003 0.000 2.295 144 V HA -0.217 3.901 4.120 -0.002 0.000 0.246 144 V C 2.486 178.581 176.094 0.002 0.000 1.049 144 V CA 1.954 64.250 62.300 -0.007 0.000 1.024 144 V CB -0.703 31.104 31.823 -0.028 0.000 0.648 144 V HN 0.578 nan 8.190 nan 0.000 0.447 145 L N -0.472 120.764 121.223 0.020 0.000 2.056 145 L HA -0.104 4.234 4.340 -0.002 0.000 0.207 145 L C 2.169 179.093 176.870 0.090 0.000 1.078 145 L CA 1.750 56.625 54.840 0.057 0.000 0.749 145 L CB -0.694 41.423 42.059 0.096 0.000 0.901 145 L HN 0.269 nan 8.230 nan 0.000 0.433 146 L N -0.099 121.201 121.223 0.128 0.000 2.042 146 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 146 L C 2.437 179.338 176.870 0.052 0.000 1.076 146 L CA 2.095 57.038 54.840 0.173 0.000 0.749 146 L CB -0.932 41.223 42.059 0.161 0.000 0.893 146 L HN 0.294 nan 8.230 nan 0.000 0.432 147 A N -0.129 122.704 122.820 0.022 0.000 2.066 147 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 147 A C 2.122 179.680 177.584 -0.044 0.000 1.157 147 A CA 1.275 53.308 52.037 -0.006 0.000 0.670 147 A CB -0.598 18.401 19.000 -0.002 0.000 0.804 147 A HN 0.656 nan 8.150 nan 0.000 0.453 148 R N -1.377 119.086 120.500 -0.063 0.000 2.427 148 R HA 0.368 4.707 4.340 -0.002 0.000 0.262 148 R C 0.926 177.109 176.300 -0.194 0.000 0.943 148 R CA 0.528 56.571 56.100 -0.095 0.000 1.081 148 R CB -0.632 29.631 30.300 -0.062 0.000 1.166 148 R HN 0.585 nan 8.270 nan 0.000 0.534 149 G N 0.701 109.301 108.800 -0.334 0.000 2.225 149 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.267 149 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.267 149 G C 0.874 175.196 174.900 -0.963 0.000 1.024 149 G CA 0.313 44.927 45.100 -0.810 0.000 0.784 149 G HN 0.998 nan 8.290 nan 0.000 0.507 150 G N -1.680 106.855 108.800 -0.441 0.000 2.168 150 G HA2 0.018 3.977 3.960 -0.002 0.000 0.263 150 G HA3 0.018 3.977 3.960 -0.002 0.000 0.263 150 G C 0.987 175.897 174.900 0.016 0.000 0.977 150 G CA 1.487 46.590 45.100 0.006 0.000 0.659 150 G HN 2.437 nan 8.290 nan 0.000 0.533 151 S N -0.443 115.215 115.700 -0.069 0.000 2.600 151 S HA 0.430 4.899 4.470 -0.002 0.000 0.265 151 S C 0.571 175.166 174.600 -0.008 0.000 1.325 151 S CA 0.868 59.052 58.200 -0.028 0.000 1.002 151 S CB 1.372 64.541 63.200 -0.051 0.000 0.921 151 S HN 1.432 nan 8.310 nan 0.000 0.554 152 D N -0.173 120.225 120.400 -0.004 0.000 2.708 152 D HA -0.208 4.430 4.640 -0.002 0.000 0.236 152 D C -0.533 175.751 176.300 -0.027 0.000 1.146 152 D CA 1.184 55.172 54.000 -0.019 0.000 0.662 152 D CB -1.779 39.000 40.800 -0.034 0.000 1.059 152 D HN 0.828 nan 8.370 nan 0.000 0.428 153 D N -0.837 119.568 120.400 0.009 0.000 2.414 153 D HA 0.102 4.740 4.640 -0.002 0.000 0.242 153 D C 1.925 178.141 176.300 -0.140 0.000 1.129 153 D CA -0.260 53.736 54.000 -0.007 0.000 0.885 153 D CB 0.540 41.396 40.800 0.094 0.000 1.198 153 D HN 0.232 nan 8.370 nan 0.000 0.437 154 L N 2.525 123.584 121.223 -0.274 0.000 2.187 154 L HA -0.173 4.166 4.340 -0.002 0.000 0.213 154 L C 1.484 177.958 176.870 -0.660 0.000 1.100 154 L CA 0.945 55.489 54.840 -0.493 0.000 0.765 154 L CB -0.518 41.138 42.059 -0.672 0.000 0.904 154 L HN 0.628 nan 8.230 nan 0.000 0.437 155 H N -2.669 116.175 119.070 -0.377 0.000 2.800 155 H HA 0.142 4.697 4.556 -0.002 0.000 0.257 155 H C 1.585 176.852 175.328 -0.101 0.000 0.967 155 H CA 0.345 56.160 56.048 -0.389 0.000 1.192 155 H CB 0.456 29.684 29.762 -0.890 0.000 1.441 155 H HN 0.192 nan 8.280 nan 0.000 0.461 156 F N 1.328 121.319 119.950 0.068 0.000 2.746 156 F HA 0.348 4.874 4.527 -0.001 0.000 0.297 156 F C 1.666 177.470 175.800 0.008 0.000 1.113 156 F CA 0.411 58.436 58.000 0.040 0.000 1.367 156 F CB -0.172 38.816 39.000 -0.019 0.000 1.111 156 F HN 0.179 nan 8.300 nan 0.000 0.590 161 G N 0.439 109.268 108.800 0.049 0.000 2.422 161 G HA2 0.036 3.995 3.960 -0.002 0.000 0.218 161 G HA3 0.036 3.995 3.960 -0.002 0.000 0.218 161 G C 0.767 175.630 174.900 -0.062 0.000 1.140 161 G CA 0.561 45.666 45.100 0.009 0.000 0.775 161 G HN 0.312 nan 8.290 nan 0.000 0.545 162 I N 1.844 122.355 120.570 -0.098 0.000 2.583 162 I HA 0.262 4.431 4.170 -0.002 0.000 0.276 162 I C -0.341 175.770 176.117 -0.010 0.000 1.089 162 I CA -0.516 60.639 61.300 -0.243 0.000 1.103 162 I CB 1.732 39.334 38.000 -0.663 0.000 1.209 162 I HN 0.038 nan 8.210 nan 0.000 0.484 163 T N 1.332 115.918 114.554 0.054 0.000 2.940 163 T HA 0.838 5.187 4.350 -0.002 0.000 0.288 163 T C -0.698 174.121 174.700 0.198 0.000 1.045 163 T CA -0.649 61.490 62.100 0.064 0.000 1.018 163 T CB 2.364 71.219 68.868 -0.023 0.000 1.151 163 T HN 0.438 nan 8.240 nan 0.000 0.529 164 Y N -3.137 117.194 120.300 0.052 0.000 2.725 164 Y HA 0.715 5.264 4.550 -0.002 0.000 0.333 164 Y C -3.378 172.551 175.900 0.049 0.000 1.242 164 Y CA -2.967 55.168 58.100 0.059 0.000 1.059 164 Y CB -0.275 38.230 38.460 0.074 0.000 1.306 164 Y HN 0.462 nan 8.280 nan 0.000 0.454 165 P HA 0.140 nan 4.420 nan 0.000 0.263 165 P C -2.429 174.896 177.300 0.042 0.000 1.195 165 P CA -0.381 62.767 63.100 0.080 0.000 0.762 165 P CB 0.342 32.113 31.700 0.119 0.000 0.799 169 N N 0.388 119.106 118.700 0.030 0.000 2.456 169 N HA 0.572 5.311 4.740 -0.002 0.000 0.288 169 N C 0.015 175.539 175.510 0.023 0.000 1.059 169 N CA -0.041 53.022 53.050 0.023 0.000 0.946 169 N CB 1.785 40.280 38.487 0.013 0.000 1.150 169 N HN 0.994 nan 8.380 nan 0.000 0.479 170 A N 1.098 123.933 122.820 0.026 0.000 2.401 170 A HA 0.125 4.444 4.320 -0.002 0.000 0.259 170 A C 0.366 177.960 177.584 0.016 0.000 1.103 170 A CA -0.331 51.721 52.037 0.024 0.000 0.789 170 A CB 0.322 19.343 19.000 0.036 0.000 1.035 170 A HN 0.770 nan 8.150 nan 0.000 0.491 171 D N 0.352 120.757 120.400 0.009 0.000 2.327 171 D HA 0.046 4.685 4.640 -0.002 0.000 0.205 171 D C 0.637 176.944 176.300 0.011 0.000 0.989 171 D CA 0.841 54.843 54.000 0.004 0.000 0.873 171 D CB 0.433 41.228 40.800 -0.009 0.000 0.955 171 D HN 0.595 nan 8.370 nan 0.000 0.515 172 R N 0.778 121.290 120.500 0.021 0.000 2.564 172 R HA 0.311 4.650 4.340 -0.002 0.000 0.284 172 R C -1.572 174.765 176.300 0.061 0.000 1.031 172 R CA -0.557 55.564 56.100 0.036 0.000 0.904 172 R CB 1.711 32.030 30.300 0.032 0.000 1.199 172 R HN -0.230 nan 8.270 nan 0.000 0.443 173 I N 5.858 126.468 120.570 0.067 0.000 2.336 173 I HA 0.241 4.409 4.170 -0.002 0.000 0.292 173 I C 0.287 176.476 176.117 0.119 0.000 0.991 173 I CA -0.610 60.742 61.300 0.088 0.000 1.227 173 I CB 1.402 39.443 38.000 0.068 0.000 1.366 173 I HN 0.434 nan 8.210 nan 0.000 0.466 174 V N 5.112 125.132 119.914 0.176 0.000 2.630 174 V HA 0.635 4.754 4.120 -0.002 0.000 0.305 174 V C 0.072 176.323 176.094 0.261 0.000 1.046 174 V CA -0.859 61.567 62.300 0.209 0.000 0.934 174 V CB 2.144 34.142 31.823 0.292 0.000 1.003 174 V HN 0.540 nan 8.190 nan 0.000 0.451 175 M N 1.922 121.593 119.600 0.118 0.000 2.471 175 M HA 0.446 4.925 4.480 -0.002 0.000 0.309 175 M C -0.216 175.812 176.300 -0.453 0.000 1.186 175 M CA -0.449 54.833 55.300 -0.030 0.000 1.008 175 M CB 1.076 33.635 32.600 -0.068 0.000 1.551 175 M HN 0.935 nan 8.290 nan 0.000 0.477 176 D N 0.623 120.327 120.400 -1.160 0.000 2.487 176 D HA 0.267 4.906 4.640 -0.002 0.000 0.243 176 D C 1.162 177.094 176.300 -0.614 0.000 1.154 176 D CA 1.851 54.990 54.000 -1.435 0.000 0.876 176 D CB 0.462 40.470 40.800 -1.320 0.000 1.161 176 D HN 0.817 nan 8.370 nan 0.000 0.478 177 G N 3.173 111.664 108.800 -0.515 0.000 2.184 177 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.264 177 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.264 177 G C 0.425 175.194 174.900 -0.219 0.000 0.975 177 G CA 0.528 45.418 45.100 -0.350 0.000 0.642 177 G HN 0.656 nan 8.290 nan 0.000 0.536 178 E N 0.267 120.358 120.200 -0.180 0.000 2.383 178 E HA 0.475 4.823 4.350 -0.002 0.000 0.264 178 E C 0.856 177.482 176.600 0.043 0.000 1.050 178 E CA -0.083 56.289 56.400 -0.047 0.000 0.896 178 E CB 1.015 30.715 29.700 0.000 0.000 0.982 178 E HN 0.850 nan 8.360 nan 0.000 0.424 179 V N 1.953 121.920 119.914 0.088 0.000 2.732 179 V HA 0.671 4.789 4.120 -0.002 0.000 0.310 179 V C -0.274 175.936 176.094 0.194 0.000 1.053 179 V CA -0.733 61.668 62.300 0.168 0.000 0.957 179 V CB 1.333 33.227 31.823 0.118 0.000 1.018 179 V HN 0.599 nan 8.190 nan 0.000 0.452 180 I N 2.061 122.788 120.570 0.262 0.000 2.582 180 I HA 0.557 4.726 4.170 -0.002 0.000 0.292 180 I C -0.422 175.829 176.117 0.223 0.000 1.066 180 I CA -0.344 61.068 61.300 0.187 0.000 1.053 180 I CB 2.623 40.694 38.000 0.118 0.000 1.241 180 I HN 0.716 nan 8.210 nan 0.000 0.421 181 T N 5.025 119.664 114.554 0.141 0.000 2.792 181 T HA 0.583 4.932 4.350 -0.002 0.000 0.280 181 T C -0.531 174.226 174.700 0.095 0.000 0.990 181 T CA -0.540 61.638 62.100 0.130 0.000 0.960 181 T CB 1.844 70.756 68.868 0.073 0.000 0.939 181 T HN 0.201 nan 8.240 nan 0.000 0.439 182 V N 2.181 122.171 119.914 0.127 0.000 2.525 182 V HA 0.654 4.772 4.120 -0.002 0.000 0.299 182 V C 0.941 177.062 176.094 0.046 0.000 1.034 182 V CA -0.617 61.721 62.300 0.064 0.000 0.863 182 V CB 1.338 33.181 31.823 0.033 0.000 0.999 182 V HN 1.195 nan 8.190 nan 0.000 0.423 183 G N 3.519 112.327 108.800 0.014 0.000 2.356 183 G HA2 0.048 4.007 3.960 -0.002 0.000 0.296 183 G HA3 0.048 4.007 3.960 -0.002 0.000 0.296 183 G C 1.281 176.171 174.900 -0.016 0.000 1.022 183 G CA 1.067 46.167 45.100 -0.001 0.000 0.961 183 G HN 2.347 nan 8.290 nan 0.000 0.510 184 G N -1.405 107.391 108.800 -0.008 0.000 2.267 184 G HA2 -0.308 3.650 3.960 -0.002 0.000 0.257 184 G HA3 -0.308 3.650 3.960 -0.002 0.000 0.257 184 G C 0.560 175.435 174.900 -0.041 0.000 0.998 184 G CA 0.447 45.535 45.100 -0.020 0.000 0.620 184 G HN 1.342 nan 8.290 nan 0.000 0.529 185 I N 1.748 122.281 120.570 -0.062 0.000 2.416 185 I HA 0.379 4.547 4.170 -0.002 0.000 0.288 185 I C 0.438 176.460 176.117 -0.158 0.000 1.051 185 I CA -0.600 60.605 61.300 -0.158 0.000 1.375 185 I CB 1.450 39.299 38.000 -0.251 0.000 1.407 185 I HN -0.115 nan 8.210 nan 0.000 0.516 186 V N 7.642 127.447 119.914 -0.181 0.000 2.370 186 V HA 0.324 4.443 4.120 -0.002 0.000 0.279 186 V C -0.303 175.718 176.094 -0.122 0.000 1.029 186 V CA -0.368 61.904 62.300 -0.047 0.000 0.870 186 V CB 1.043 32.880 31.823 0.024 0.000 0.984 186 V HN 0.352 nan 8.190 nan 0.000 0.451 187 F N 2.220 122.264 119.950 0.157 0.000 2.436 187 F HA 0.574 5.100 4.527 -0.002 0.000 0.340 187 F C 0.697 176.747 175.800 0.417 0.000 1.113 187 F CA -0.390 57.788 58.000 0.297 0.000 1.022 187 F CB 1.977 41.021 39.000 0.074 0.000 1.128 187 F HN 0.327 nan 8.300 nan 0.000 0.466 188 T N 2.664 117.589 114.554 0.618 0.000 2.807 188 T HA 0.664 5.013 4.350 -0.002 0.000 0.279 188 T C -0.315 174.431 174.700 0.077 0.000 0.993 188 T CA -0.664 61.606 62.100 0.283 0.000 0.970 188 T CB 1.430 70.346 68.868 0.080 0.000 0.950 188 T HN 0.686 nan 8.240 nan 0.000 0.441 189 A N 3.387 126.011 122.820 -0.327 0.000 2.328 189 A HA 0.533 4.852 4.320 -0.002 0.000 0.284 189 A C -0.265 176.941 177.584 -0.629 0.000 1.160 189 A CA -0.547 50.985 52.037 -0.842 0.000 0.818 189 A CB 0.180 18.717 19.000 -0.771 0.000 1.087 189 A HN 0.943 nan 8.150 nan 0.000 0.504 190 H N 3.207 122.126 119.070 -0.252 0.000 2.860 190 H HA 0.306 4.861 4.556 -0.002 0.000 0.312 190 H C -0.792 174.566 175.328 0.051 0.000 0.995 190 H CA -0.515 55.475 56.048 -0.097 0.000 1.311 190 H CB 0.629 30.360 29.762 -0.053 0.000 1.478 190 H HN 0.532 nan 8.280 nan 0.000 0.508 194 A N 0.628 123.374 122.820 -0.123 0.000 2.587 194 A HA 0.616 4.934 4.320 -0.002 0.000 0.233 194 A C 1.163 178.567 177.584 -0.300 0.000 1.049 194 A CA 1.586 53.544 52.037 -0.131 0.000 0.754 194 A CB -0.234 18.757 19.000 -0.014 0.000 0.977 194 A HN 1.526 nan 8.150 nan 0.000 0.509 195 G N 0.437 109.061 108.800 -0.293 0.000 3.620 195 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.112 195 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.112 195 G C 0.955 175.672 174.900 -0.305 0.000 2.274 195 G CA 0.893 45.511 45.100 -0.804 0.000 1.052 195 G HN 1.034 nan 8.290 nan 0.000 0.298 196 H N 1.946 120.797 119.070 -0.366 0.000 2.321 196 H HA 0.064 4.619 4.556 -0.003 0.000 0.295 196 H C 1.498 176.889 175.328 0.106 0.000 1.102 196 H CA 3.055 59.141 56.048 0.063 0.000 1.266 196 H CB -0.051 29.625 29.762 -0.144 0.000 1.363 196 H HN 0.696 nan 8.280 nan 0.000 0.492 197 T N -4.828 109.691 114.554 -0.057 0.000 2.906 197 T HA 0.287 4.636 4.350 -0.002 0.000 0.295 197 T C -2.129 172.550 174.700 -0.034 0.000 1.075 197 T CA -1.830 60.234 62.100 -0.060 0.000 1.005 197 T CB 2.188 70.974 68.868 -0.137 0.000 1.136 197 T HN -0.181 nan 8.240 nan 0.000 0.498 198 P HA 0.039 nan 4.420 nan 0.000 0.217 198 P C 1.384 178.582 177.300 -0.171 0.000 1.148 198 P CA 1.249 64.254 63.100 -0.159 0.000 0.828 198 P CB -0.190 31.333 31.700 -0.296 0.000 0.783 199 G N -1.774 106.923 108.800 -0.172 0.000 3.189 199 G HA2 0.028 3.986 3.960 -0.002 0.000 0.225 199 G HA3 0.028 3.986 3.960 -0.002 0.000 0.225 199 G C 0.188 174.951 174.900 -0.228 0.000 1.159 199 G CA -0.029 44.920 45.100 -0.251 0.000 0.763 199 G HN 0.121 nan 8.290 nan 0.000 0.549 200 S N 0.951 116.564 115.700 -0.145 0.000 2.593 200 S HA 0.283 4.752 4.470 -0.002 0.000 0.300 200 S C 0.221 174.737 174.600 -0.141 0.000 1.267 200 S CA 0.531 58.674 58.200 -0.095 0.000 1.065 200 S CB 0.608 63.742 63.200 -0.109 0.000 0.807 200 S HN 0.264 nan 8.310 nan 0.000 0.499 201 T N 2.597 117.096 114.554 -0.092 0.000 2.886 201 T HA 0.626 4.974 4.350 -0.002 0.000 0.292 201 T C -0.340 174.298 174.700 -0.105 0.000 1.012 201 T CA -0.552 61.460 62.100 -0.146 0.000 0.982 201 T CB 1.697 70.408 68.868 -0.261 0.000 1.018 201 T HN 0.671 nan 8.240 nan 0.000 0.451 202 A N 2.292 125.068 122.820 -0.074 0.000 2.301 202 A HA 0.736 5.055 4.320 -0.002 0.000 0.312 202 A C -1.355 176.267 177.584 0.063 0.000 1.182 202 A CA -0.682 51.376 52.037 0.034 0.000 0.826 202 A CB 0.504 19.539 19.000 0.058 0.000 1.134 202 A HN 0.858 nan 8.150 nan 0.000 0.501 203 W N 0.954 122.502 121.300 0.412 0.000 2.587 203 W HA 0.545 5.204 4.660 -0.003 0.000 0.324 203 W C 0.186 177.104 176.519 0.665 0.000 1.040 203 W CA -0.108 57.578 57.345 0.568 0.000 1.222 203 W CB 2.416 32.231 29.460 0.592 0.000 1.381 203 W HN 0.811 nan 8.180 nan 0.000 0.483 204 T N 0.112 115.201 114.554 0.893 0.000 2.887 204 T HA 0.824 5.172 4.350 -0.002 0.000 0.288 204 T C -1.129 173.974 174.700 0.670 0.000 1.021 204 T CA -0.718 61.731 62.100 0.581 0.000 1.000 204 T CB 1.355 70.436 68.868 0.356 0.000 1.034 204 T HN 0.590 nan 8.240 nan 0.000 0.467 205 W N -0.222 121.137 121.300 0.098 0.000 3.066 205 W HA 0.665 5.323 4.660 -0.003 0.000 0.330 205 W C -1.739 174.733 176.519 -0.078 0.000 1.253 205 W CA -1.164 56.111 57.345 -0.116 0.000 1.187 205 W CB 0.662 29.813 29.460 -0.515 0.000 1.434 205 W HN 0.630 nan 8.180 nan 0.000 0.572 206 T N 2.483 117.043 114.554 0.011 0.000 2.772 206 T HA 0.242 4.591 4.350 -0.002 0.000 0.288 206 T C -0.994 173.714 174.700 0.013 0.000 0.994 206 T CA -0.194 61.874 62.100 -0.053 0.000 0.951 206 T CB 1.225 70.080 68.868 -0.021 0.000 0.933 206 T HN 0.475 nan 8.240 nan 0.000 0.447 207 D N 1.533 121.934 120.400 0.003 0.000 2.589 207 D HA 0.632 5.271 4.640 -0.002 0.000 0.268 207 D C -0.010 176.333 176.300 0.072 0.000 1.182 207 D CA -0.237 53.827 54.000 0.106 0.000 1.087 207 D CB 1.710 42.617 40.800 0.178 0.000 1.186 207 D HN 0.568 nan 8.370 nan 0.000 0.620 208 T N -1.883 112.742 114.554 0.118 0.000 2.906 208 T HA 0.755 5.103 4.350 -0.002 0.000 0.295 208 T C -0.578 174.145 174.700 0.037 0.000 1.075 208 T CA -0.975 61.165 62.100 0.067 0.000 1.005 208 T CB 2.193 71.111 68.868 0.083 0.000 1.136 208 T HN 0.419 nan 8.240 nan 0.000 0.498 209 R N 1.014 121.520 120.500 0.010 0.000 2.515 209 R HA 0.408 4.747 4.340 -0.002 0.000 0.278 209 R C -0.731 175.563 176.300 -0.009 0.000 1.107 209 R CA -0.454 55.640 56.100 -0.011 0.000 0.945 209 R CB 0.650 30.937 30.300 -0.022 0.000 1.219 209 R HN 0.838 nan 8.270 nan 0.000 0.434 210 N N 2.905 121.598 118.700 -0.011 0.000 2.740 210 N HA -0.215 4.524 4.740 -0.002 0.000 0.248 210 N C 0.587 176.098 175.510 0.001 0.000 1.062 210 N CA 1.508 54.554 53.050 -0.007 0.000 0.704 210 N CB -1.118 37.363 38.487 -0.010 0.000 0.968 210 N HN 1.123 nan 8.380 nan 0.000 0.547 211 G N -1.213 107.592 108.800 0.008 0.000 2.228 211 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.270 211 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.270 211 G C 0.087 174.994 174.900 0.013 0.000 0.976 211 G CA 1.135 46.243 45.100 0.014 0.000 0.636 211 G HN 0.473 nan 8.290 nan 0.000 0.542 212 K N 1.406 121.810 120.400 0.007 0.000 2.172 212 K HA 0.428 4.747 4.320 -0.002 0.000 0.276 212 K C -2.437 174.165 176.600 0.005 0.000 1.013 212 K CA -1.950 54.339 56.287 0.003 0.000 0.913 212 K CB 1.619 34.117 32.500 -0.004 0.000 1.055 212 K HN 0.096 nan 8.250 nan 0.000 0.461 213 P HA 0.062 nan 4.420 nan 0.000 0.269 213 P C -0.540 176.750 177.300 -0.016 0.000 1.209 213 P CA -0.281 62.818 63.100 -0.002 0.000 0.776 213 P CB 0.536 32.234 31.700 -0.005 0.000 0.876 214 V N 4.431 124.327 119.914 -0.030 0.000 2.447 214 V HA 0.289 4.407 4.120 -0.002 0.000 0.292 214 V C 0.449 176.477 176.094 -0.110 0.000 1.021 214 V CA -0.625 61.641 62.300 -0.056 0.000 0.850 214 V CB 1.280 33.073 31.823 -0.049 0.000 1.005 214 V HN 0.404 nan 8.190 nan 0.000 0.426 215 R N 4.963 125.399 120.500 -0.107 0.000 2.272 215 R HA 0.513 4.852 4.340 -0.002 0.000 0.334 215 R C -0.577 175.591 176.300 -0.220 0.000 1.117 215 R CA -0.078 55.935 56.100 -0.144 0.000 0.966 215 R CB 0.575 30.827 30.300 -0.079 0.000 1.049 215 R HN 0.596 nan 8.270 nan 0.000 0.477 216 I N 2.183 122.493 120.570 -0.432 0.000 2.365 216 I HA 0.273 4.441 4.170 -0.002 0.000 0.291 216 I C 0.263 176.073 176.117 -0.512 0.000 1.004 216 I CA -0.363 60.590 61.300 -0.579 0.000 1.311 216 I CB 1.634 38.975 38.000 -1.097 0.000 1.401 216 I HN 0.570 nan 8.210 nan 0.000 0.491 217 A N 6.516 129.187 122.820 -0.247 0.000 2.291 217 A HA 0.382 4.701 4.320 -0.002 0.000 0.311 217 A C -1.152 176.478 177.584 0.077 0.000 1.224 217 A CA -0.357 51.642 52.037 -0.064 0.000 0.821 217 A CB 0.388 19.367 19.000 -0.035 0.000 1.172 217 A HN 0.593 nan 8.150 nan 0.000 0.494 218 Y N 3.279 123.638 120.300 0.097 0.000 2.676 218 Y HA 0.530 5.079 4.550 -0.003 0.000 0.338 218 Y C 0.328 176.343 175.900 0.191 0.000 1.057 218 Y CA -1.242 56.973 58.100 0.191 0.000 1.314 218 Y CB 0.172 38.903 38.460 0.452 0.000 1.164 218 Y HN 0.789 nan 8.280 nan 0.000 0.509 219 A N 4.614 127.396 122.820 -0.064 0.000 2.309 219 A HA 0.360 4.678 4.320 -0.002 0.000 0.298 219 A C -0.125 177.346 177.584 -0.189 0.000 1.165 219 A CA -0.656 51.349 52.037 -0.054 0.000 0.821 219 A CB 0.293 19.355 19.000 0.104 0.000 1.102 219 A HN 0.711 nan 8.150 nan 0.000 0.500 220 D N 0.942 121.272 120.400 -0.117 0.000 2.384 220 D HA 0.214 4.852 4.640 -0.002 0.000 0.244 220 D C 0.778 177.076 176.300 -0.003 0.000 1.251 220 D CA 0.430 54.350 54.000 -0.134 0.000 0.961 220 D CB 0.908 41.666 40.800 -0.071 0.000 1.116 220 D HN 0.477 nan 8.370 nan 0.000 0.484 221 S N -0.028 115.615 115.700 -0.094 0.000 2.558 221 S HA 0.191 4.660 4.470 -0.002 0.000 0.291 221 S C 0.001 174.588 174.600 -0.022 0.000 1.306 221 S CA -0.145 58.004 58.200 -0.085 0.000 1.056 221 S CB -0.124 62.770 63.200 -0.510 0.000 0.836 221 S HN 0.307 nan 8.310 nan 0.000 0.504 226 A N 1.627 124.421 122.820 -0.043 0.000 3.317 226 A HA 0.659 4.978 4.320 -0.002 0.000 0.307 226 A C -2.893 174.225 177.584 -0.776 0.000 1.003 226 A CA -1.396 50.250 52.037 -0.651 0.000 0.882 226 A CB 0.297 19.100 19.000 -0.328 0.000 1.136 226 A HN 0.574 nan 8.150 nan 0.000 0.488 227 P HA 0.241 nan 4.420 nan 0.000 0.274 227 P C 0.996 178.338 177.300 0.070 0.000 1.291 227 P CA 1.490 64.531 63.100 -0.099 0.000 0.815 227 P CB 0.584 32.380 31.700 0.159 0.000 0.897 228 G N 2.883 111.730 108.800 0.078 0.000 2.166 228 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.260 228 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.260 228 G C -0.039 175.024 174.900 0.272 0.000 0.986 228 G CA -0.224 44.981 45.100 0.174 0.000 0.683 228 G HN 0.403 nan 8.290 nan 0.000 0.527 229 Y N 0.425 120.705 120.300 -0.033 0.000 2.411 229 Y HA 0.362 4.911 4.550 -0.002 0.000 0.333 229 Y C 1.051 176.929 175.900 -0.038 0.000 1.186 229 Y CA -1.152 56.878 58.100 -0.115 0.000 1.381 229 Y CB 0.585 38.827 38.460 -0.363 0.000 1.273 229 Y HN 0.381 nan 8.280 nan 0.000 0.546 230 Q N 3.605 123.523 119.800 0.197 0.000 2.296 230 Q HA 0.177 4.515 4.340 -0.002 0.000 0.263 230 Q C -0.031 176.027 176.000 0.096 0.000 1.026 230 Q CA -0.077 55.792 55.803 0.111 0.000 0.912 230 Q CB 0.404 29.202 28.738 0.099 0.000 1.198 230 Q HN 0.870 nan 8.270 nan 0.000 0.407 231 L N 2.567 123.795 121.223 0.008 0.000 2.145 231 L HA 0.025 4.364 4.340 -0.002 0.000 0.201 231 L C 0.601 177.475 176.870 0.006 0.000 1.075 231 L CA 0.689 55.510 54.840 -0.031 0.000 0.773 231 L CB -0.033 41.897 42.059 -0.216 0.000 0.936 231 L HN 0.643 nan 8.230 nan 0.000 0.451 232 Q N 0.072 119.869 119.800 -0.004 0.000 2.241 232 Q HA 0.387 4.726 4.340 -0.002 0.000 0.254 232 Q C 0.595 176.614 176.000 0.032 0.000 0.917 232 Q CA 0.117 55.930 55.803 0.017 0.000 0.919 232 Q CB 1.429 30.168 28.738 0.001 0.000 1.237 232 Q HN 0.347 nan 8.270 nan 0.000 0.434 233 G N 2.649 111.477 108.800 0.047 0.000 2.305 233 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.287 233 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.287 233 G C -0.165 174.763 174.900 0.046 0.000 1.036 233 G CA 0.157 45.286 45.100 0.047 0.000 0.887 233 G HN 0.615 nan 8.290 nan 0.000 0.505 234 N N 0.593 119.329 118.700 0.060 0.000 2.411 234 N HA 0.269 5.008 4.740 -0.002 0.000 0.259 234 N C -0.329 175.209 175.510 0.046 0.000 1.103 234 N CA -1.827 51.259 53.050 0.060 0.000 0.954 234 N CB 1.437 39.983 38.487 0.098 0.000 1.085 234 N HN 0.117 nan 8.380 nan 0.000 0.485 235 P HA -0.060 nan 4.420 nan 0.000 0.221 235 P C 0.796 178.082 177.300 -0.024 0.000 1.150 235 P CA 0.832 63.931 63.100 -0.002 0.000 0.800 235 P CB 0.508 32.202 31.700 -0.010 0.000 0.787 236 R N -1.954 118.522 120.500 -0.041 0.000 2.275 236 R HA 0.041 4.380 4.340 -0.002 0.000 0.199 236 R C 0.277 176.542 176.300 -0.059 0.000 0.989 236 R CA 0.493 56.537 56.100 -0.094 0.000 1.016 236 R CB -0.478 29.716 30.300 -0.177 0.000 0.918 236 R HN 0.253 nan 8.270 nan 0.000 0.473 237 Y N 0.097 120.326 120.300 -0.119 0.000 2.580 237 Y HA 0.316 4.865 4.550 -0.002 0.000 0.305 237 Y C -2.254 173.633 175.900 -0.022 0.000 1.069 237 Y CA -3.456 54.598 58.100 -0.076 0.000 1.193 237 Y CB 1.231 39.666 38.460 -0.043 0.000 1.126 237 Y HN -0.117 nan 8.280 nan 0.000 0.610 238 P HA -0.110 nan 4.420 nan 0.000 0.218 238 P C 0.615 178.057 177.300 0.238 0.000 1.148 238 P CA 1.746 64.903 63.100 0.095 0.000 0.822 238 P CB 0.301 31.966 31.700 -0.059 0.000 0.784 239 H N -1.598 117.592 119.070 0.200 0.000 2.568 239 H HA 0.201 4.755 4.556 -0.002 0.000 0.302 239 H C 1.608 176.945 175.328 0.015 0.000 1.065 239 H CA -0.573 55.549 56.048 0.123 0.000 1.140 239 H CB -1.036 28.810 29.762 0.140 0.000 1.474 239 H HN 0.097 nan 8.280 nan 0.000 0.545 240 L N 0.087 121.243 121.223 -0.113 0.000 1.990 240 L HA -0.209 4.130 4.340 -0.002 0.000 0.213 240 L C 1.801 178.638 176.870 -0.055 0.000 1.072 240 L CA 1.603 56.091 54.840 -0.586 0.000 0.755 240 L CB -0.214 41.516 42.059 -0.548 0.000 0.889 240 L HN 0.207 nan 8.230 nan 0.000 0.432 241 I N -0.323 120.293 120.570 0.076 0.000 2.163 241 I HA -0.296 3.873 4.170 -0.002 0.000 0.243 241 I C 2.429 178.571 176.117 0.042 0.000 1.085 241 I CA 1.305 62.704 61.300 0.165 0.000 1.347 241 I CB -0.373 37.747 38.000 0.200 0.000 1.044 241 I HN 0.303 nan 8.210 nan 0.000 0.408 242 E N 0.830 121.050 120.200 0.034 0.000 2.118 242 E HA -0.216 4.133 4.350 -0.002 0.000 0.195 242 E C 1.763 178.336 176.600 -0.046 0.000 0.992 242 E CA 1.232 57.627 56.400 -0.007 0.000 0.804 242 E CB -0.317 29.372 29.700 -0.017 0.000 0.741 242 E HN 0.415 nan 8.360 nan 0.000 0.458 243 D N -0.800 119.584 120.400 -0.025 0.000 2.123 243 D HA -0.115 4.523 4.640 -0.002 0.000 0.200 243 D C 1.759 177.891 176.300 -0.280 0.000 0.976 243 D CA 0.860 54.812 54.000 -0.080 0.000 0.831 243 D CB -0.346 40.468 40.800 0.023 0.000 0.974 243 D HN 0.236 nan 8.370 nan 0.000 0.469 244 Y N 1.290 121.296 120.300 -0.491 0.000 2.165 244 Y HA -0.123 4.426 4.550 -0.002 0.000 0.286 244 Y C 2.540 177.649 175.900 -1.318 0.000 1.155 244 Y CA 1.281 58.795 58.100 -0.977 0.000 1.164 244 Y CB 0.013 37.694 38.460 -1.299 0.000 0.978 244 Y HN -0.099 nan 8.280 nan 0.000 0.513 245 R N -0.376 119.771 120.500 -0.588 0.000 2.081 245 R HA -0.180 4.159 4.340 -0.002 0.000 0.235 245 R C 2.363 178.527 176.300 -0.226 0.000 1.131 245 R CA 1.452 57.365 56.100 -0.312 0.000 0.960 245 R CB -0.376 29.892 30.300 -0.052 0.000 0.856 245 R HN 0.309 nan 8.270 nan 0.000 0.436 246 R N 0.494 120.868 120.500 -0.209 0.000 2.096 246 R HA -0.068 4.271 4.340 -0.002 0.000 0.235 246 R C 2.060 178.264 176.300 -0.160 0.000 1.127 246 R CA 1.622 57.645 56.100 -0.129 0.000 0.968 246 R CB 0.019 30.265 30.300 -0.089 0.000 0.861 246 R HN 0.072 nan 8.270 nan 0.000 0.440 247 S N 0.277 115.791 115.700 -0.309 0.000 2.383 247 S HA -0.074 4.395 4.470 -0.002 0.000 0.227 247 S C 1.443 175.929 174.600 -0.189 0.000 1.026 247 S CA 0.979 59.007 58.200 -0.286 0.000 0.981 247 S CB -0.227 62.717 63.200 -0.427 0.000 0.818 247 S HN 0.243 nan 8.310 nan 0.000 0.472 248 F N 2.129 122.007 119.950 -0.120 0.000 2.126 248 F HA -0.060 4.465 4.527 -0.002 0.000 0.299 248 F C 2.570 178.322 175.800 -0.078 0.000 1.096 248 F CA 0.353 58.283 58.000 -0.117 0.000 1.255 248 F CB -1.354 37.574 39.000 -0.120 0.000 0.997 248 F HN 0.191 nan 8.300 nan 0.000 0.479 249 A N -0.489 122.390 122.820 0.098 0.000 1.930 249 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 249 A C 2.278 179.875 177.584 0.022 0.000 1.175 249 A CA 2.080 54.147 52.037 0.050 0.000 0.627 249 A CB -1.292 17.725 19.000 0.027 0.000 0.815 249 A HN 0.352 nan 8.150 nan 0.000 0.443 250 T N -0.325 114.230 114.554 0.003 0.000 2.708 250 T HA -0.120 4.228 4.350 -0.002 0.000 0.266 250 T C 1.875 176.568 174.700 -0.011 0.000 1.037 250 T CA 1.683 63.781 62.100 -0.004 0.000 1.146 250 T CB -0.379 68.487 68.868 -0.005 0.000 0.865 250 T HN 0.145 nan 8.240 nan 0.000 0.435 251 V N 1.314 121.235 119.914 0.012 0.000 2.427 251 V HA -0.125 3.994 4.120 -0.002 0.000 0.248 251 V C 2.572 178.689 176.094 0.037 0.000 1.051 251 V CA 1.680 64.001 62.300 0.035 0.000 1.048 251 V CB -0.596 31.277 31.823 0.084 0.000 0.666 251 V HN 0.343 nan 8.190 nan 0.000 0.456 252 R N 0.720 121.243 120.500 0.038 0.000 2.117 252 R HA -0.169 4.170 4.340 -0.002 0.000 0.243 252 R C 1.909 178.215 176.300 0.011 0.000 1.143 252 R CA 1.910 58.028 56.100 0.030 0.000 0.968 252 R CB -0.368 29.951 30.300 0.030 0.000 0.863 252 R HN 0.486 nan 8.270 nan 0.000 0.444 253 A N 0.349 123.167 122.820 -0.003 0.000 2.275 253 A HA 0.237 4.555 4.320 -0.002 0.000 0.212 253 A C 0.553 178.109 177.584 -0.046 0.000 1.201 253 A CA -0.302 51.726 52.037 -0.015 0.000 0.843 253 A CB -0.026 18.970 19.000 -0.007 0.000 0.873 253 A HN 0.206 nan 8.150 nan 0.000 0.492 254 L N 1.555 122.731 121.223 -0.079 0.000 2.483 254 L HA 0.152 4.491 4.340 -0.002 0.000 0.276 254 L C -1.888 174.926 176.870 -0.094 0.000 1.213 254 L CA -1.459 53.284 54.840 -0.162 0.000 0.843 254 L CB 0.144 42.091 42.059 -0.187 0.000 1.107 254 L HN 0.150 nan 8.230 nan 0.000 0.487 255 P HA -0.013 nan 4.420 nan 0.000 0.271 255 P C -0.630 176.636 177.300 -0.058 0.000 1.233 255 P CA -0.140 62.933 63.100 -0.044 0.000 0.764 255 P CB 0.608 32.301 31.700 -0.011 0.000 0.825 256 c N 4.483 123.056 118.600 -0.045 0.000 3.432 256 c HA 0.145 4.714 4.570 -0.002 0.000 0.242 256 c C 1.157 175.228 174.090 -0.031 0.000 1.152 256 c CA -0.465 55.838 56.329 -0.043 0.000 1.242 256 c CB -0.834 41.663 42.510 -0.022 0.000 1.802 256 c HN 0.521 nan 8.230 nan 0.000 0.577 257 D N 0.873 121.246 120.400 -0.045 0.000 2.144 257 D HA 0.032 4.670 4.640 -0.002 0.000 0.200 257 D C 0.664 176.955 176.300 -0.015 0.000 0.978 257 D CA 1.461 55.442 54.000 -0.032 0.000 0.833 257 D CB 0.495 41.270 40.800 -0.042 0.000 0.961 257 D HN 0.427 nan 8.370 nan 0.000 0.470 258 V N 1.411 121.314 119.914 -0.018 0.000 2.623 258 V HA 0.248 4.367 4.120 -0.002 0.000 0.304 258 V C -0.648 175.479 176.094 0.054 0.000 1.054 258 V CA -1.019 61.313 62.300 0.053 0.000 0.882 258 V CB 2.563 34.436 31.823 0.084 0.000 1.002 258 V HN -0.082 nan 8.190 nan 0.000 0.424 259 L N 6.350 127.653 121.223 0.134 0.000 2.309 259 L HA 0.795 5.134 4.340 -0.002 0.000 0.282 259 L C -0.990 176.003 176.870 0.205 0.000 1.036 259 L CA 0.300 55.203 54.840 0.105 0.000 0.806 259 L CB 1.220 43.312 42.059 0.054 0.000 1.220 259 L HN 0.568 nan 8.230 nan 0.000 0.429 260 L N 3.670 124.938 121.223 0.076 0.000 2.354 260 L HA 0.834 5.172 4.340 -0.002 0.000 0.264 260 L C -0.224 176.692 176.870 0.076 0.000 1.008 260 L CA -0.318 54.515 54.840 -0.012 0.000 0.819 260 L CB 2.498 44.514 42.059 -0.071 0.000 1.339 260 L HN 0.800 nan 8.230 nan 0.000 0.420 261 T N -2.511 112.050 114.554 0.011 0.000 2.896 261 T HA 0.471 4.820 4.350 -0.002 0.000 0.297 261 T C -2.487 172.239 174.700 0.043 0.000 1.108 261 T CA -1.931 60.102 62.100 -0.111 0.000 1.004 261 T CB 2.084 70.797 68.868 -0.258 0.000 1.159 261 T HN 0.202 nan 8.240 nan 0.000 0.499 262 P HA -0.080 nan 4.420 nan 0.000 0.216 262 P C 0.227 177.431 177.300 -0.160 0.000 1.150 262 P CA 1.149 64.172 63.100 -0.129 0.000 0.837 262 P CB -0.017 31.291 31.700 -0.654 0.000 0.786 263 H N -1.348 117.705 119.070 -0.028 0.000 2.556 263 H HA 0.151 4.706 4.556 -0.001 0.000 0.310 263 H C -1.414 173.853 175.328 -0.101 0.000 1.057 263 H CA -2.021 53.970 56.048 -0.096 0.000 1.264 263 H CB 1.173 30.863 29.762 -0.120 0.000 1.404 263 H HN 0.051 nan 8.280 nan 0.000 0.462 264 P HA -0.137 nan 4.420 nan 0.000 0.218 264 P C 1.609 178.881 177.300 -0.045 0.000 1.148 264 P CA 1.205 64.171 63.100 -0.223 0.000 0.822 264 P CB 0.085 31.318 31.700 -0.779 0.000 0.784 265 G N 0.703 109.494 108.800 -0.014 0.000 2.442 265 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.219 265 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.219 265 G C 1.803 176.737 174.900 0.057 0.000 1.141 265 G CA 1.036 46.153 45.100 0.027 0.000 0.763 265 G HN 0.376 nan 8.290 nan 0.000 0.554 266 A N 0.854 123.720 122.820 0.076 0.000 1.978 266 A HA 0.038 4.357 4.320 -0.002 0.000 0.220 266 A C 2.423 180.045 177.584 0.064 0.000 1.170 266 A CA 2.283 54.392 52.037 0.120 0.000 0.636 266 A CB -0.339 18.763 19.000 0.169 0.000 0.810 266 A HN 0.806 nan 8.150 nan 0.000 0.448 267 S N -2.008 113.686 115.700 -0.011 0.000 2.602 267 S HA 0.245 4.713 4.470 -0.002 0.000 0.240 267 S C 0.306 174.956 174.600 0.083 0.000 0.992 267 S CA 0.162 58.356 58.200 -0.010 0.000 0.971 267 S CB -0.236 62.940 63.200 -0.039 0.000 0.855 267 S HN 0.464 nan 8.310 nan 0.000 0.481 268 N N 0.094 118.829 118.700 0.058 0.000 2.741 268 N HA -0.133 4.606 4.740 -0.002 0.000 0.250 268 N C -1.046 174.432 175.510 -0.054 0.000 1.115 268 N CA 0.879 53.929 53.050 -0.000 0.000 0.724 268 N CB -2.132 36.332 38.487 -0.038 0.000 1.090 268 N HN 0.690 nan 8.380 nan 0.000 0.558 269 W N 0.627 121.845 121.300 -0.136 0.000 2.202 269 W HA 0.350 5.009 4.660 -0.003 0.000 0.332 269 W C 0.688 177.077 176.519 -0.217 0.000 1.263 269 W CA 0.162 57.397 57.345 -0.183 0.000 1.223 269 W CB 0.594 29.865 29.460 -0.316 0.000 1.128 269 W HN -0.011 nan 8.180 nan 0.000 0.573 270 D N 1.966 122.415 120.400 0.081 0.000 2.389 270 D HA 0.097 4.736 4.640 -0.002 0.000 0.256 270 D C 0.186 176.622 176.300 0.228 0.000 1.239 270 D CA -0.548 53.493 54.000 0.069 0.000 0.925 270 D CB 0.274 41.098 40.800 0.039 0.000 1.145 270 D HN 0.217 nan 8.370 nan 0.000 0.542 271 Y N 1.775 122.216 120.300 0.235 0.000 2.403 271 Y HA 0.024 4.572 4.550 -0.002 0.000 0.291 271 Y C 2.276 178.266 175.900 0.149 0.000 1.143 271 Y CA 0.928 59.155 58.100 0.211 0.000 1.257 271 Y CB -0.573 37.977 38.460 0.151 0.000 0.984 271 Y HN 0.535 nan 8.280 nan 0.000 0.550 272 A N -0.602 122.375 122.820 0.261 0.000 2.238 272 A HA 0.363 4.681 4.320 -0.002 0.000 0.208 272 A C 2.028 179.691 177.584 0.133 0.000 1.177 272 A CA 0.720 52.860 52.037 0.172 0.000 0.804 272 A CB -0.651 18.429 19.000 0.133 0.000 0.823 272 A HN 0.232 nan 8.150 nan 0.000 0.482 273 A N -1.022 121.881 122.820 0.138 0.000 2.370 273 A HA 0.480 4.798 4.320 -0.002 0.000 0.238 273 A C 1.684 179.318 177.584 0.082 0.000 1.289 273 A CA 0.985 53.074 52.037 0.087 0.000 0.885 273 A CB -1.166 17.867 19.000 0.054 0.000 0.961 273 A HN 1.638 nan 8.150 nan 0.000 0.499 274 G N 0.320 109.186 108.800 0.110 0.000 2.665 274 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.326 274 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.326 274 G C 1.557 176.504 174.900 0.079 0.000 1.231 274 G CA 1.365 46.521 45.100 0.094 0.000 0.992 274 G HN 1.515 nan 8.290 nan 0.000 0.549 275 A N 0.184 123.031 122.820 0.046 0.000 2.121 275 A HA 0.299 4.618 4.320 -0.002 0.000 0.218 275 A C 1.806 179.388 177.584 -0.002 0.000 1.154 275 A CA 1.968 54.019 52.037 0.022 0.000 0.679 275 A CB -0.133 18.874 19.000 0.012 0.000 0.795 275 A HN 0.617 nan 8.150 nan 0.000 0.458 290 G N 0.025 108.403 108.800 -0.703 0.000 3.277 290 G HA2 0.456 4.415 3.960 -0.002 0.000 0.243 290 G HA3 0.456 4.415 3.960 -0.002 0.000 0.243 290 G C 1.187 175.581 174.900 -0.842 0.000 1.107 290 G CA 1.288 45.387 45.100 -1.670 0.000 0.771 290 G HN 1.026 nan 8.290 nan 0.000 0.544 291 A N 1.554 124.096 122.820 -0.463 0.000 1.902 291 A HA -0.007 4.312 4.320 -0.002 0.000 0.217 291 A C 2.074 179.496 177.584 -0.269 0.000 1.181 291 A CA 1.336 53.204 52.037 -0.282 0.000 0.623 291 A CB -0.173 18.721 19.000 -0.177 0.000 0.818 291 A HN 0.326 nan 8.150 nan 0.000 0.443 292 K N -0.021 120.206 120.400 -0.288 0.000 2.417 292 K HA 0.375 4.694 4.320 -0.002 0.000 0.196 292 K C 0.499 176.964 176.600 -0.225 0.000 1.023 292 K CA 0.185 56.350 56.287 -0.203 0.000 1.122 292 K CB -0.011 32.402 32.500 -0.144 0.000 0.850 292 K HN 0.426 nan 8.250 nan 0.000 0.521 293 A N 1.803 124.399 122.820 -0.374 0.000 2.540 293 A HA 0.063 4.381 4.320 -0.002 0.000 0.239 293 A C 0.337 177.851 177.584 -0.117 0.000 1.061 293 A CA -0.090 51.753 52.037 -0.322 0.000 0.758 293 A CB -0.033 18.656 19.000 -0.518 0.000 0.991 293 A HN 0.257 nan 8.150 nan 0.000 0.502 294 L N 2.047 123.251 121.223 -0.032 0.000 2.467 294 L HA 0.180 4.519 4.340 -0.002 0.000 0.270 294 L C 1.496 178.387 176.870 0.034 0.000 1.205 294 L CA -0.133 54.718 54.840 0.018 0.000 0.828 294 L CB 0.237 42.340 42.059 0.074 0.000 1.101 294 L HN 0.944 nan 8.230 nan 0.000 0.479 295 T N -2.431 112.146 114.554 0.039 0.000 2.813 295 T HA 0.054 4.403 4.350 -0.002 0.000 0.297 295 T C 1.265 176.021 174.700 0.093 0.000 1.036 295 T CA -0.907 61.220 62.100 0.046 0.000 1.044 295 T CB 0.929 69.815 68.868 0.030 0.000 0.993 295 T HN 0.666 nan 8.240 nan 0.000 0.535 296 c N 1.031 119.683 118.600 0.087 0.000 2.413 296 c HA -0.063 4.506 4.570 -0.002 0.000 0.276 296 c C 2.900 177.069 174.090 0.132 0.000 1.248 296 c CA 0.712 57.124 56.329 0.138 0.000 1.742 296 c CB -1.190 41.369 42.510 0.081 0.000 2.017 296 c HN 0.989 nan 8.230 nan 0.000 0.481 297 K N 0.973 121.415 120.400 0.070 0.000 2.074 297 K HA -0.178 4.141 4.320 -0.002 0.000 0.209 297 K C 2.212 178.837 176.600 0.041 0.000 1.048 297 K CA 1.813 58.126 56.287 0.042 0.000 0.926 297 K CB -0.333 32.180 32.500 0.022 0.000 0.713 297 K HN 0.533 nan 8.250 nan 0.000 0.444 298 A N 0.496 123.353 122.820 0.061 0.000 1.929 298 A HA -0.162 4.157 4.320 -0.002 0.000 0.216 298 A C 2.025 179.665 177.584 0.094 0.000 1.176 298 A CA 0.969 53.039 52.037 0.054 0.000 0.628 298 A CB -0.623 18.407 19.000 0.049 0.000 0.816 298 A HN 0.397 nan 8.150 nan 0.000 0.444 299 Y N 1.008 121.310 120.300 0.003 0.000 2.128 299 Y HA -0.140 4.408 4.550 -0.003 0.000 0.284 299 Y C 2.605 178.508 175.900 0.003 0.000 1.154 299 Y CA 1.202 59.310 58.100 0.014 0.000 1.149 299 Y CB -0.818 37.663 38.460 0.035 0.000 0.976 299 Y HN 0.293 nan 8.280 nan 0.000 0.505 300 A N -0.185 122.564 122.820 -0.118 0.000 1.902 300 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 300 A C 2.024 179.446 177.584 -0.269 0.000 1.181 300 A CA 2.034 53.951 52.037 -0.201 0.000 0.623 300 A CB -1.227 17.756 19.000 -0.027 0.000 0.818 300 A HN 0.599 nan 8.150 nan 0.000 0.443 301 D N -0.484 119.820 120.400 -0.161 0.000 2.097 301 D HA -0.052 4.587 4.640 -0.002 0.000 0.195 301 D C 2.081 178.258 176.300 -0.204 0.000 0.989 301 D CA 1.685 55.581 54.000 -0.172 0.000 0.827 301 D CB -0.173 40.576 40.800 -0.085 0.000 0.966 301 D HN 0.355 nan 8.370 nan 0.000 0.456 302 A N 0.448 123.183 122.820 -0.143 0.000 1.908 302 A HA -0.036 4.282 4.320 -0.002 0.000 0.218 302 A C 2.361 179.839 177.584 -0.176 0.000 1.181 302 A CA 2.263 54.235 52.037 -0.109 0.000 0.627 302 A CB -1.145 17.843 19.000 -0.019 0.000 0.818 302 A HN 0.342 nan 8.150 nan 0.000 0.445 303 A N -0.538 122.111 122.820 -0.285 0.000 1.930 303 A HA -0.156 4.162 4.320 -0.002 0.000 0.217 303 A C 2.020 179.289 177.584 -0.525 0.000 1.175 303 A CA 1.843 53.699 52.037 -0.301 0.000 0.627 303 A CB -0.481 18.324 19.000 -0.325 0.000 0.815 303 A HN 0.691 nan 8.150 nan 0.000 0.443 304 E N -0.744 118.886 120.200 -0.950 0.000 2.072 304 E HA -0.209 4.139 4.350 -0.002 0.000 0.191 304 E C 2.105 178.489 176.600 -0.361 0.000 0.985 304 E CA 1.108 56.836 56.400 -1.120 0.000 0.801 304 E CB -0.104 28.993 29.700 -1.004 0.000 0.750 304 E HN 0.521 nan 8.360 nan 0.000 0.452 305 Q N 0.693 120.344 119.800 -0.249 0.000 2.096 305 Q HA -0.207 4.132 4.340 -0.002 0.000 0.204 305 Q C 2.048 178.008 176.000 -0.067 0.000 0.982 305 Q CA 1.551 57.284 55.803 -0.116 0.000 0.850 305 Q CB -0.375 28.307 28.738 -0.094 0.000 0.901 305 Q HN 0.222 nan 8.270 nan 0.000 0.422 306 K N -0.158 120.204 120.400 -0.064 0.000 2.057 306 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 306 K C 1.972 178.576 176.600 0.006 0.000 1.049 306 K CA 0.831 57.105 56.287 -0.022 0.000 0.931 306 K CB -0.254 32.244 32.500 -0.003 0.000 0.714 306 K HN 0.061 nan 8.250 nan 0.000 0.440 307 F N 2.140 122.022 119.950 -0.114 0.000 2.075 307 F HA -0.237 4.289 4.527 -0.002 0.000 0.297 307 F C 1.682 177.444 175.800 -0.064 0.000 1.113 307 F CA 1.946 59.904 58.000 -0.069 0.000 1.218 307 F CB -0.240 38.798 39.000 0.063 0.000 0.984 307 F HN 0.131 nan 8.300 nan 0.000 0.472 308 D N -0.021 120.455 120.400 0.126 0.000 2.133 308 D HA -0.165 4.474 4.640 -0.002 0.000 0.195 308 D C 2.444 178.706 176.300 -0.062 0.000 0.997 308 D CA 1.508 55.529 54.000 0.035 0.000 0.840 308 D CB -1.082 39.746 40.800 0.046 0.000 0.947 308 D HN 0.457 nan 8.370 nan 0.000 0.452 309 G N 0.344 109.105 108.800 -0.065 0.000 2.402 309 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.216 309 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.216 309 G C 1.481 176.313 174.900 -0.114 0.000 1.162 309 G CA 0.749 45.805 45.100 -0.073 0.000 0.777 309 G HN 0.318 nan 8.290 nan 0.000 0.539 310 Q N -0.743 118.952 119.800 -0.174 0.000 2.124 310 Q HA -0.051 4.288 4.340 -0.002 0.000 0.202 310 Q C 2.417 178.260 176.000 -0.263 0.000 0.977 310 Q CA 0.873 56.540 55.803 -0.226 0.000 0.850 310 Q CB -0.195 28.358 28.738 -0.309 0.000 0.901 310 Q HN 0.348 nan 8.270 nan 0.000 0.429 311 L N 0.373 121.393 121.223 -0.338 0.000 2.083 311 L HA -0.075 4.264 4.340 -0.002 0.000 0.209 311 L C 2.214 178.999 176.870 -0.142 0.000 1.083 311 L CA 2.075 56.749 54.840 -0.276 0.000 0.752 311 L CB -1.072 40.833 42.059 -0.255 0.000 0.899 311 L HN 0.307 nan 8.230 nan 0.000 0.433 312 A N -1.011 121.744 122.820 -0.109 0.000 1.898 312 A HA -0.213 4.106 4.320 -0.002 0.000 0.216 312 A C 2.329 179.877 177.584 -0.061 0.000 1.181 312 A CA 1.643 53.640 52.037 -0.066 0.000 0.620 312 A CB -0.395 18.575 19.000 -0.050 0.000 0.819 312 A HN 0.399 nan 8.150 nan 0.000 0.442 313 K N -0.447 119.910 120.400 -0.071 0.000 2.097 313 K HA -0.182 4.137 4.320 -0.002 0.000 0.206 313 K C 2.106 178.674 176.600 -0.054 0.000 1.049 313 K CA 1.570 57.823 56.287 -0.057 0.000 0.933 313 K CB -0.106 32.358 32.500 -0.059 0.000 0.717 313 K HN 0.706 nan 8.250 nan 0.000 0.442 314 E N 0.205 120.360 120.200 -0.075 0.000 2.047 314 E HA -0.160 4.189 4.350 -0.002 0.000 0.191 314 E C 1.629 178.204 176.600 -0.043 0.000 0.987 314 E CA 1.527 57.889 56.400 -0.062 0.000 0.799 314 E CB 0.110 29.756 29.700 -0.090 0.000 0.752 314 E HN 0.163 nan 8.360 nan 0.000 0.449 315 T N 0.424 114.950 114.554 -0.046 0.000 2.737 315 T HA -0.151 4.198 4.350 -0.002 0.000 0.269 315 T C 1.613 176.300 174.700 -0.022 0.000 1.040 315 T CA 1.259 63.341 62.100 -0.030 0.000 1.142 315 T CB -0.214 68.636 68.868 -0.030 0.000 0.861 315 T HN 0.300 nan 8.240 nan 0.000 0.456 316 A N 0.467 123.272 122.820 -0.025 0.000 2.238 316 A HA 0.538 4.857 4.320 -0.002 0.000 0.208 316 A C 1.314 178.889 177.584 -0.014 0.000 1.177 316 A CA 0.676 52.702 52.037 -0.018 0.000 0.804 316 A CB -0.854 18.134 19.000 -0.020 0.000 0.823 316 A HN 0.809 nan 8.150 nan 0.000 0.482 317 G N 0.000 108.791 108.800 -0.015 0.000 5.446 317 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 317 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 317 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 317 G HN 0.000 nan 8.290 nan 0.000 0.925