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 2fu9_1_A 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 3.997 123.913 119.914 0.003 0.000 2.407 25 V HA 0.446 4.566 4.120 0.000 0.000 0.291 25 V C -1.509 174.587 176.094 0.003 0.000 1.018 25 V CA -1.229 61.073 62.300 0.003 0.000 0.842 25 V CB 1.124 32.949 31.823 0.003 0.000 0.996 25 V HN 0.558 nan 8.190 nan 0.000 0.426 26 P HA 0.467 nan 4.420 nan 0.000 0.276 26 P C -0.392 176.911 177.300 0.005 0.000 1.252 26 P CA -0.626 62.476 63.100 0.004 0.000 0.802 26 P CB 1.043 32.745 31.700 0.004 0.000 1.035 27 L N 1.478 122.704 121.223 0.005 0.000 2.483 27 L HA 0.160 4.500 4.340 0.000 0.000 0.275 27 L C -1.404 175.470 176.870 0.007 0.000 1.220 27 L CA -1.530 53.314 54.840 0.006 0.000 0.833 27 L CB -0.741 41.321 42.059 0.006 0.000 1.102 27 L HN 0.398 nan 8.230 nan 0.000 0.490 28 P HA 0.066 nan 4.420 nan 0.000 0.272 28 P C -1.012 176.293 177.300 0.009 0.000 1.223 28 P CA -0.522 62.583 63.100 0.008 0.000 0.784 28 P CB 0.512 32.218 31.700 0.009 0.000 0.923 29 Q N 0.749 120.554 119.800 0.009 0.000 2.421 29 Q HA 0.190 4.530 4.340 0.000 0.000 0.255 29 Q C 0.401 176.408 176.000 0.013 0.000 1.013 29 Q CA -0.284 55.525 55.803 0.010 0.000 0.895 29 Q CB 0.260 29.003 28.738 0.009 0.000 1.271 29 Q HN 0.433 nan 8.270 nan 0.000 0.460 30 L N 1.757 122.989 121.223 0.015 0.000 2.514 30 L HA 0.009 4.349 4.340 0.000 0.000 0.280 30 L C 0.626 177.508 176.870 0.021 0.000 1.223 30 L CA 0.616 55.468 54.840 0.019 0.000 0.864 30 L CB 0.007 42.079 42.059 0.022 0.000 1.118 30 L HN 0.299 nan 8.230 nan 0.000 0.494 31 R N 2.182 122.698 120.500 0.026 0.000 2.343 31 R HA 0.527 4.867 4.340 0.000 0.000 0.320 31 R C -0.295 176.033 176.300 0.047 0.000 0.956 31 R CA -0.505 55.612 56.100 0.029 0.000 0.836 31 R CB 1.667 31.982 30.300 0.025 0.000 1.151 31 R HN 0.746 nan 8.270 nan 0.000 0.450 32 A N 2.779 125.628 122.820 0.049 0.000 2.425 32 A HA -0.002 4.318 4.320 0.000 0.000 0.242 32 A C -0.686 176.972 177.584 0.123 0.000 1.077 32 A CA -0.169 51.914 52.037 0.077 0.000 0.781 32 A CB 0.124 19.153 19.000 0.049 0.000 1.020 32 A HN 0.882 nan 8.150 nan 0.000 0.494 33 Y N 2.729 123.026 120.300 -0.005 0.000 2.640 33 Y HA 0.292 4.842 4.550 -0.000 0.000 0.355 33 Y C 0.759 176.637 175.900 -0.037 0.000 1.088 33 Y CA -0.036 58.051 58.100 -0.022 0.000 1.443 33 Y CB 0.011 38.476 38.460 0.008 0.000 1.224 33 Y HN 0.748 nan 8.280 nan 0.000 0.516 34 T N 3.689 118.183 114.554 -0.099 0.000 2.867 34 T HA 0.646 4.997 4.350 0.000 0.000 0.282 34 T C -0.262 174.199 174.700 -0.398 0.000 1.000 34 T CA -0.578 61.385 62.100 -0.229 0.000 1.042 34 T CB 1.596 70.387 68.868 -0.128 0.000 0.973 34 T HN 0.511 nan 8.240 nan 0.000 0.465 35 V N -1.222 118.414 119.914 -0.463 0.000 3.160 35 V HA 0.628 4.748 4.120 0.000 0.000 0.310 35 V C -0.903 174.836 176.094 -0.592 0.000 1.181 35 V CA -1.361 60.511 62.300 -0.712 0.000 1.047 35 V CB 1.644 32.987 31.823 -0.801 0.000 1.068 35 V HN 0.815 nan 8.190 nan 0.000 0.441 36 D N 1.229 121.117 120.400 -0.854 0.000 2.472 36 D HA 0.345 4.985 4.640 0.000 0.000 0.237 36 D C 1.280 177.427 176.300 -0.255 0.000 1.141 36 D CA 0.872 54.575 54.000 -0.495 0.000 0.875 36 D CB 1.628 42.148 40.800 -0.466 0.000 1.192 36 D HN 0.964 nan 8.370 nan 0.000 0.450 37 A N 2.293 125.045 122.820 -0.112 0.000 1.948 37 A HA -0.235 4.085 4.320 0.000 0.000 0.220 37 A C 2.112 179.730 177.584 0.057 0.000 1.177 37 A CA 2.281 54.301 52.037 -0.029 0.000 0.636 37 A CB -0.672 18.316 19.000 -0.020 0.000 0.815 37 A HN 0.601 nan 8.150 nan 0.000 0.449 38 S N -1.708 114.063 115.700 0.117 0.000 2.419 38 S HA -0.205 4.265 4.470 0.000 0.000 0.233 38 S C 1.565 176.351 174.600 0.309 0.000 1.016 38 S CA 1.261 59.581 58.200 0.199 0.000 0.974 38 S CB -0.721 62.614 63.200 0.225 0.000 0.786 38 S HN 0.671 nan 8.310 nan 0.000 0.492 39 W N 1.553 122.861 121.300 0.014 0.000 2.465 39 W HA 0.332 4.992 4.660 0.001 0.000 0.268 39 W C 1.561 178.065 176.519 -0.024 0.000 1.242 39 W CA -0.153 57.199 57.345 0.012 0.000 1.248 39 W CB -0.649 28.808 29.460 -0.006 0.000 1.118 39 W HN 0.322 nan 8.180 nan 0.000 0.587 40 L N 0.083 121.415 121.223 0.181 0.000 2.769 40 L HA 0.194 4.534 4.340 0.000 0.000 0.240 40 L C 0.663 177.531 176.870 -0.004 0.000 1.163 40 L CA -0.113 54.762 54.840 0.058 0.000 0.962 40 L CB -0.268 41.803 42.059 0.020 0.000 1.258 40 L HN -0.322 nan 8.230 nan 0.000 0.513 41 Q N 2.201 122.012 119.800 0.019 0.000 2.349 41 Q HA 0.300 4.640 4.340 0.000 0.000 0.254 41 Q C -2.457 173.491 176.000 -0.087 0.000 0.980 41 Q CA -2.077 53.715 55.803 -0.018 0.000 0.924 41 Q CB 1.039 29.797 28.738 0.033 0.000 1.209 41 Q HN -0.078 nan 8.270 nan 0.000 0.445 42 P HA 0.064 nan 4.420 nan 0.000 0.266 42 P C -0.938 176.307 177.300 -0.092 0.000 1.195 42 P CA 0.328 63.195 63.100 -0.389 0.000 0.768 42 P CB 0.476 31.937 31.700 -0.398 0.000 0.838 43 M N 0.784 120.402 119.600 0.030 0.000 2.572 43 M HA 0.819 5.299 4.480 0.000 0.000 0.299 43 M C -0.751 175.660 176.300 0.184 0.000 1.205 43 M CA -1.317 54.051 55.300 0.113 0.000 0.876 43 M CB 2.341 35.004 32.600 0.104 0.000 1.728 43 M HN 0.170 nan 8.290 nan 0.000 0.458 44 A N 1.432 124.326 122.820 0.124 0.000 2.386 44 A HA 0.655 4.975 4.320 0.000 0.000 0.246 44 A C -2.481 175.156 177.584 0.088 0.000 1.089 44 A CA -1.150 50.942 52.037 0.092 0.000 0.790 44 A CB -0.902 18.143 19.000 0.075 0.000 1.042 44 A HN 0.644 nan 8.150 nan 0.000 0.497 45 P HA 0.226 nan 4.420 nan 0.000 0.264 45 P C -0.904 176.598 177.300 0.338 0.000 1.193 45 P CA 0.169 63.358 63.100 0.149 0.000 0.763 45 P CB 0.309 31.991 31.700 -0.030 0.000 0.810 46 L N 3.483 124.880 121.223 0.290 0.000 2.319 46 L HA 0.354 4.694 4.340 0.000 0.000 0.281 46 L C -0.141 176.734 176.870 0.009 0.000 1.005 46 L CA -0.488 54.446 54.840 0.156 0.000 0.828 46 L CB 1.300 43.381 42.059 0.036 0.000 1.227 46 L HN 0.268 nan 8.230 nan 0.000 0.415 47 Q N 3.685 123.282 119.800 -0.339 0.000 2.304 47 Q HA 0.214 4.554 4.340 0.000 0.000 0.260 47 Q C 0.179 175.926 176.000 -0.421 0.000 0.965 47 Q CA -0.246 54.979 55.803 -0.963 0.000 0.898 47 Q CB 0.949 28.829 28.738 -1.431 0.000 1.196 47 Q HN 0.767 nan 8.270 nan 0.000 0.402 48 I N 1.838 122.188 120.570 -0.366 0.000 2.729 48 I HA 0.288 4.458 4.170 0.000 0.000 0.256 48 I C 0.725 176.775 176.117 -0.112 0.000 1.115 48 I CA 0.719 61.948 61.300 -0.118 0.000 1.446 48 I CB -0.853 37.088 38.000 -0.099 0.000 1.176 48 I HN 0.642 nan 8.210 nan 0.000 0.446 49 A N 0.099 122.810 122.820 -0.181 0.000 2.529 49 A HA 0.434 4.754 4.320 0.000 0.000 0.296 49 A C 0.187 177.677 177.584 -0.156 0.000 1.205 49 A CA -0.310 51.662 52.037 -0.108 0.000 0.671 49 A CB 0.320 19.316 19.000 -0.006 0.000 1.301 49 A HN 0.036 nan 8.150 nan 0.000 0.450 50 D N 0.010 120.369 120.400 -0.067 0.000 2.182 50 D HA -0.108 4.532 4.640 0.000 0.000 0.201 50 D C 0.849 177.024 176.300 -0.209 0.000 0.986 50 D CA 1.871 55.783 54.000 -0.146 0.000 0.847 50 D CB -0.044 40.672 40.800 -0.140 0.000 0.942 50 D HN 0.602 nan 8.370 nan 0.000 0.467 51 H N -1.644 117.478 119.070 0.087 0.000 2.893 51 H HA 0.225 4.781 4.556 0.000 0.000 0.270 51 H C -0.012 175.471 175.328 0.258 0.000 1.095 51 H CA 0.181 56.342 56.048 0.188 0.000 1.186 51 H CB 0.963 30.815 29.762 0.150 0.000 1.562 51 H HN -0.098 nan 8.280 nan 0.000 0.536 52 T N 1.389 116.080 114.554 0.229 0.000 2.792 52 T HA 0.269 4.619 4.350 0.000 0.000 0.280 52 T C -0.980 173.705 174.700 -0.026 0.000 0.990 52 T CA -0.516 61.721 62.100 0.229 0.000 0.960 52 T CB 1.259 70.314 68.868 0.311 0.000 0.939 52 T HN 0.143 nan 8.240 nan 0.000 0.439 53 W N 1.810 123.109 121.300 -0.001 0.000 2.915 53 W HA 0.540 5.200 4.660 -0.000 0.000 0.337 53 W C -0.250 176.178 176.519 -0.151 0.000 1.102 53 W CA -0.992 56.312 57.345 -0.068 0.000 1.224 53 W CB 1.420 30.841 29.460 -0.066 0.000 1.416 53 W HN 0.420 nan 8.180 nan 0.000 0.503 54 Q N 3.892 123.676 119.800 -0.026 0.000 2.295 54 Q HA 0.365 4.705 4.340 0.000 0.000 0.259 54 Q C -0.060 175.876 176.000 -0.108 0.000 0.976 54 Q CA 0.344 56.005 55.803 -0.236 0.000 0.923 54 Q CB 0.564 28.899 28.738 -0.672 0.000 1.185 54 Q HN 0.615 nan 8.270 nan 0.000 0.410 55 I N 0.971 121.480 120.570 -0.103 0.000 4.050 55 I HA 0.577 4.747 4.170 0.000 0.000 0.327 55 I C 0.622 176.728 176.117 -0.020 0.000 1.473 55 I CA -0.542 60.714 61.300 -0.073 0.000 1.124 55 I CB 0.652 38.582 38.000 -0.118 0.000 1.129 55 I HN 0.530 nan 8.210 nan 0.000 0.428 56 G N 1.690 110.490 108.800 -0.001 0.000 2.783 56 G HA2 0.466 4.426 3.960 0.000 0.000 0.182 56 G HA3 0.466 4.426 3.960 0.000 0.000 0.182 56 G C 0.145 175.146 174.900 0.169 0.000 1.516 56 G CA 0.571 45.731 45.100 0.100 0.000 1.079 56 G HN 0.386 nan 8.290 nan 0.000 0.573 68 D N 0.570 121.068 120.400 0.163 0.000 2.513 68 D HA 0.306 4.946 4.640 0.000 0.000 0.222 68 D C -0.573 175.636 176.300 -0.152 0.000 1.210 68 D CA 0.323 54.346 54.000 0.038 0.000 0.825 68 D CB 1.047 41.912 40.800 0.109 0.000 1.037 68 D HN 0.033 nan 8.370 nan 0.000 0.506 69 L N 0.511 121.714 121.223 -0.033 0.000 2.409 69 L HA 0.337 4.677 4.340 0.000 0.000 0.272 69 L C 0.002 176.913 176.870 0.069 0.000 0.980 69 L CA -0.530 54.246 54.840 -0.106 0.000 0.826 69 L CB 2.472 44.427 42.059 -0.173 0.000 1.268 69 L HN -0.305 nan 8.230 nan 0.000 0.407 70 T N 2.332 116.952 114.554 0.109 0.000 2.884 70 T HA 0.549 4.899 4.350 0.000 0.000 0.298 70 T C 0.000 174.717 174.700 0.029 0.000 0.998 70 T CA -0.270 61.903 62.100 0.122 0.000 1.124 70 T CB 1.109 70.094 68.868 0.195 0.000 0.931 70 T HN 0.645 nan 8.240 nan 0.000 0.531 71 A N 3.981 126.760 122.820 -0.069 0.000 2.530 71 A HA 0.608 4.928 4.320 0.000 0.000 0.279 71 A C -0.736 176.755 177.584 -0.154 0.000 1.109 71 A CA -0.700 51.284 52.037 -0.089 0.000 0.763 71 A CB 0.648 19.619 19.000 -0.048 0.000 1.257 71 A HN 0.791 nan 8.150 nan 0.000 0.424 72 L N 2.665 123.761 121.223 -0.212 0.000 2.275 72 L HA 0.516 4.856 4.340 0.000 0.000 0.288 72 L C -0.506 176.283 176.870 -0.134 0.000 1.046 72 L CA -0.819 53.911 54.840 -0.184 0.000 0.805 72 L CB 1.530 43.443 42.059 -0.243 0.000 1.193 72 L HN 0.676 nan 8.230 nan 0.000 0.426 73 L N 4.845 126.041 121.223 -0.044 0.000 2.282 73 L HA 0.509 4.849 4.340 0.000 0.000 0.288 73 L C -0.582 176.333 176.870 0.075 0.000 1.033 73 L CA -0.133 54.689 54.840 -0.029 0.000 0.807 73 L CB 1.645 43.681 42.059 -0.038 0.000 1.209 73 L HN 0.259 nan 8.230 nan 0.000 0.423 74 V N 5.456 125.377 119.914 0.012 0.000 2.357 74 V HA 0.448 4.568 4.120 0.000 0.000 0.284 74 V C -0.279 175.870 176.094 0.093 0.000 1.018 74 V CA -0.553 61.806 62.300 0.098 0.000 0.841 74 V CB 1.310 33.147 31.823 0.023 0.000 0.991 74 V HN 0.740 nan 8.190 nan 0.000 0.437 75 Q N 2.957 122.868 119.800 0.185 0.000 2.322 75 Q HA 0.637 4.977 4.340 0.000 0.000 0.265 75 Q C -0.057 176.071 176.000 0.214 0.000 0.985 75 Q CA -0.381 55.504 55.803 0.136 0.000 0.849 75 Q CB 2.408 31.217 28.738 0.118 0.000 1.274 75 Q HN 0.941 nan 8.270 nan 0.000 0.449 76 T N -1.522 113.108 114.554 0.127 0.000 2.888 76 T HA 0.493 4.843 4.350 0.000 0.000 0.288 76 T C -2.161 172.590 174.700 0.085 0.000 1.063 76 T CA -1.909 60.268 62.100 0.128 0.000 1.010 76 T CB 1.271 70.159 68.868 0.034 0.000 1.214 76 T HN 0.196 nan 8.240 nan 0.000 0.533 77 P HA 0.157 nan 4.420 nan 0.000 0.230 77 P C 0.189 177.503 177.300 0.024 0.000 1.158 77 P CA 0.756 63.885 63.100 0.048 0.000 0.769 77 P CB 0.057 31.786 31.700 0.049 0.000 0.807 78 D N -0.689 119.722 120.400 0.017 0.000 2.670 78 D HA 0.390 5.030 4.640 0.000 0.000 0.255 78 D C 0.594 176.892 176.300 -0.004 0.000 1.286 78 D CA 0.070 54.073 54.000 0.005 0.000 0.830 78 D CB -0.074 40.728 40.800 0.003 0.000 1.065 78 D HN 0.066 nan 8.370 nan 0.000 0.486 79 G N -0.239 108.559 108.800 -0.004 0.000 2.434 79 G HA2 0.380 4.340 3.960 0.000 0.000 0.671 79 G HA3 0.380 4.340 3.960 0.000 0.000 0.671 79 G C -0.930 173.957 174.900 -0.021 0.000 1.280 79 G CA -0.461 44.627 45.100 -0.020 0.000 0.975 79 G HN 0.511 nan 8.290 nan 0.000 0.510 80 A N -1.307 121.484 122.820 -0.048 0.000 2.384 80 A HA 0.965 5.285 4.320 0.000 0.000 0.312 80 A C -0.375 177.138 177.584 -0.117 0.000 1.113 80 A CA -0.197 51.802 52.037 -0.063 0.000 0.779 80 A CB 2.151 21.108 19.000 -0.071 0.000 1.307 80 A HN 1.969 nan 8.150 nan 0.000 0.436 81 V N 1.249 121.068 119.914 -0.159 0.000 2.604 81 V HA 0.556 4.676 4.120 0.000 0.000 0.305 81 V C -0.967 174.954 176.094 -0.287 0.000 1.043 81 V CA -0.519 61.604 62.300 -0.295 0.000 0.888 81 V CB 1.539 33.061 31.823 -0.502 0.000 0.995 81 V HN 0.826 nan 8.190 nan 0.000 0.429 82 L N 5.419 126.462 121.223 -0.300 0.000 2.313 82 L HA 0.692 5.032 4.340 0.000 0.000 0.283 82 L C -1.078 175.602 176.870 -0.316 0.000 1.013 82 L CA -0.108 54.579 54.840 -0.255 0.000 0.816 82 L CB 1.425 43.377 42.059 -0.178 0.000 1.236 82 L HN 0.551 nan 8.230 nan 0.000 0.419 83 L N 5.526 126.566 121.223 -0.305 0.000 2.277 83 L HA 0.583 4.923 4.340 0.000 0.000 0.284 83 L C -0.707 176.109 176.870 -0.089 0.000 1.028 83 L CA -0.338 54.351 54.840 -0.252 0.000 0.835 83 L CB 0.792 42.671 42.059 -0.300 0.000 1.215 83 L HN 0.627 nan 8.230 nan 0.000 0.425 84 D N 2.327 122.723 120.400 -0.005 0.000 10.873 84 D HA -0.130 4.510 4.640 0.000 0.000 0.355 84 D C 0.638 176.932 176.300 -0.010 0.000 3.125 84 D CA 1.330 55.358 54.000 0.046 0.000 2.637 84 D CB -0.011 40.888 40.800 0.165 0.000 1.188 84 D HN 0.769 nan 8.370 nan 0.000 0.939 85 G N -0.288 108.511 108.800 -0.002 0.000 3.342 85 G HA2 0.589 4.549 3.960 0.000 0.000 0.252 85 G HA3 0.589 4.549 3.960 0.000 0.000 0.252 85 G C 0.837 175.732 174.900 -0.009 0.000 1.011 85 G CA 1.145 46.236 45.100 -0.015 0.000 0.869 85 G HN 1.271 nan 8.290 nan 0.000 0.514 86 G N 0.745 109.533 108.800 -0.021 0.000 2.498 86 G HA2 -0.227 3.733 3.960 0.000 0.000 0.245 86 G HA3 -0.227 3.733 3.960 0.000 0.000 0.245 86 G C 0.365 175.217 174.900 -0.082 0.000 1.204 86 G CA 0.045 45.106 45.100 -0.065 0.000 0.933 86 G HN 0.251 nan 8.290 nan 0.000 0.574 90 Q N 0.402 120.228 119.800 0.044 0.000 2.444 90 Q HA 0.184 4.524 4.340 0.000 0.000 0.206 90 Q C 1.127 177.151 176.000 0.041 0.000 0.948 90 Q CA 0.610 56.435 55.803 0.037 0.000 0.946 90 Q CB -0.072 28.682 28.738 0.027 0.000 1.027 90 Q HN 0.450 nan 8.270 nan 0.000 0.513 91 M N 0.162 119.790 119.600 0.047 0.000 2.561 91 M HA 0.172 4.652 4.480 0.000 0.000 0.238 91 M C 1.883 178.231 176.300 0.081 0.000 1.131 91 M CA 0.490 55.836 55.300 0.077 0.000 1.046 91 M CB 0.121 32.767 32.600 0.077 0.000 1.532 91 M HN 0.314 nan 8.290 nan 0.000 0.497 92 A N 0.182 123.031 122.820 0.048 0.000 1.873 92 A HA -0.175 4.146 4.320 0.000 0.000 0.218 92 A C 2.291 179.886 177.584 0.019 0.000 1.193 92 A CA 2.343 54.396 52.037 0.026 0.000 0.629 92 A CB -0.760 18.253 19.000 0.022 0.000 0.826 92 A HN 0.411 nan 8.150 nan 0.000 0.447 93 S N -1.603 114.117 115.700 0.034 0.000 2.383 93 S HA -0.138 4.332 4.470 0.000 0.000 0.227 93 S C 1.907 176.524 174.600 0.028 0.000 1.026 93 S CA 1.449 59.663 58.200 0.023 0.000 0.981 93 S CB -0.484 62.734 63.200 0.030 0.000 0.818 93 S HN 0.869 nan 8.310 nan 0.000 0.472 94 H N 1.758 120.818 119.070 -0.017 0.000 2.353 94 H HA 0.040 4.596 4.556 0.000 0.000 0.300 94 H C 1.802 177.109 175.328 -0.034 0.000 1.090 94 H CA 1.581 57.616 56.048 -0.021 0.000 1.327 94 H CB -0.484 29.271 29.762 -0.012 0.000 1.383 94 H HN 0.272 nan 8.280 nan 0.000 0.508 95 L N -0.260 120.856 121.223 -0.179 0.000 2.042 95 L HA -0.191 4.149 4.340 0.000 0.000 0.210 95 L C 2.610 179.356 176.870 -0.207 0.000 1.076 95 L CA 1.274 55.978 54.840 -0.226 0.000 0.749 95 L CB -0.491 41.511 42.059 -0.095 0.000 0.893 95 L HN 0.311 nan 8.230 nan 0.000 0.432 96 L N -0.649 120.493 121.223 -0.135 0.000 2.093 96 L HA -0.203 4.137 4.340 0.000 0.000 0.208 96 L C 2.243 179.034 176.870 -0.130 0.000 1.085 96 L CA 0.932 55.704 54.840 -0.113 0.000 0.755 96 L CB -0.604 41.413 42.059 -0.070 0.000 0.904 96 L HN 0.267 nan 8.230 nan 0.000 0.435 97 D N -0.097 120.218 120.400 -0.140 0.000 2.117 97 D HA -0.162 4.479 4.640 0.000 0.000 0.197 97 D C 1.968 178.160 176.300 -0.181 0.000 0.987 97 D CA 1.037 54.958 54.000 -0.131 0.000 0.829 97 D CB -0.265 40.480 40.800 -0.090 0.000 0.961 97 D HN 0.212 nan 8.370 nan 0.000 0.460 98 N N 0.094 118.625 118.700 -0.282 0.000 2.188 98 N HA -0.045 4.695 4.740 0.000 0.000 0.184 98 N C 1.911 177.273 175.510 -0.246 0.000 1.018 98 N CA 0.549 53.431 53.050 -0.280 0.000 0.858 98 N CB -0.223 38.046 38.487 -0.365 0.000 0.989 98 N HN 0.243 nan 8.380 nan 0.000 0.426 99 M N 0.672 120.140 119.600 -0.220 0.000 2.080 99 M HA -0.184 4.296 4.480 0.000 0.000 0.260 99 M C 2.136 178.328 176.300 -0.180 0.000 1.068 99 M CA 1.495 56.678 55.300 -0.195 0.000 1.109 99 M CB -0.216 32.292 32.600 -0.155 0.000 1.342 99 M HN 0.065 nan 8.290 nan 0.000 0.405 100 K N 0.533 120.843 120.400 -0.150 0.000 2.057 100 K HA -0.148 4.172 4.320 0.000 0.000 0.207 100 K C 1.912 178.430 176.600 -0.137 0.000 1.049 100 K CA 1.499 57.712 56.287 -0.124 0.000 0.931 100 K CB -0.124 32.318 32.500 -0.096 0.000 0.714 100 K HN 0.291 nan 8.250 nan 0.000 0.440 101 A N 1.506 124.232 122.820 -0.156 0.000 1.978 101 A HA -0.131 4.189 4.320 0.000 0.000 0.220 101 A C 1.920 179.368 177.584 -0.227 0.000 1.170 101 A CA 1.181 53.119 52.037 -0.165 0.000 0.636 101 A CB -0.347 18.555 19.000 -0.162 0.000 0.810 101 A HN 0.255 nan 8.150 nan 0.000 0.448 102 R N -1.542 118.781 120.500 -0.295 0.000 2.299 102 R HA 0.094 4.434 4.340 0.000 0.000 0.197 102 R C 1.306 177.453 176.300 -0.255 0.000 0.971 102 R CA 0.825 56.692 56.100 -0.388 0.000 1.030 102 R CB -0.275 29.708 30.300 -0.528 0.000 0.932 102 R HN 0.841 nan 8.270 nan 0.000 0.477 103 G N 0.546 109.238 108.800 -0.180 0.000 2.141 103 G HA2 -0.227 3.733 3.960 0.000 0.000 0.231 103 G HA3 -0.227 3.733 3.960 0.000 0.000 0.231 103 G C -0.007 174.829 174.900 -0.108 0.000 0.984 103 G CA -0.011 45.014 45.100 -0.124 0.000 0.660 103 G HN 0.134 nan 8.290 nan 0.000 0.525 104 V N 2.640 122.479 119.914 -0.126 0.000 2.364 104 V HA 0.604 4.724 4.120 0.000 0.000 0.272 104 V C 1.124 177.162 176.094 -0.094 0.000 1.036 104 V CA 0.185 62.422 62.300 -0.106 0.000 0.880 104 V CB 0.965 32.714 31.823 -0.123 0.000 0.991 104 V HN 0.691 nan 8.190 nan 0.000 0.460 105 T N 3.337 117.847 114.554 -0.074 0.000 2.874 105 T HA 0.344 4.694 4.350 0.000 0.000 0.281 105 T C -1.609 173.053 174.700 -0.062 0.000 0.994 105 T CA -1.805 60.257 62.100 -0.064 0.000 1.015 105 T CB 1.491 70.329 68.868 -0.050 0.000 1.028 105 T HN 0.369 nan 8.240 nan 0.000 0.523 106 P HA -0.114 nan 4.420 nan 0.000 0.217 106 P C 1.573 178.845 177.300 -0.047 0.000 1.151 106 P CA 1.090 64.159 63.100 -0.051 0.000 0.849 106 P CB 0.033 31.708 31.700 -0.042 0.000 0.787 107 R N -0.312 120.163 120.500 -0.042 0.000 2.148 107 R HA -0.094 4.246 4.340 0.000 0.000 0.223 107 R C 1.584 177.859 176.300 -0.042 0.000 1.088 107 R CA 1.421 57.498 56.100 -0.038 0.000 0.985 107 R CB -0.653 29.628 30.300 -0.031 0.000 0.880 107 R HN 0.045 nan 8.270 nan 0.000 0.451 108 D N 0.382 120.754 120.400 -0.047 0.000 2.219 108 D HA -0.111 4.529 4.640 0.000 0.000 0.205 108 D C 0.097 176.361 176.300 -0.058 0.000 0.970 108 D CA 0.543 54.514 54.000 -0.049 0.000 0.851 108 D CB -0.050 40.719 40.800 -0.052 0.000 0.943 108 D HN 0.135 nan 8.370 nan 0.000 0.488 109 L N 1.546 122.729 121.223 -0.067 0.000 2.407 109 L HA 0.100 4.440 4.340 0.000 0.000 0.282 109 L C 1.205 178.027 176.870 -0.080 0.000 1.110 109 L CA 0.218 55.009 54.840 -0.082 0.000 0.863 109 L CB 0.345 42.352 42.059 -0.087 0.000 1.207 109 L HN -0.243 nan 8.230 nan 0.000 0.454 110 R N 3.530 123.976 120.500 -0.090 0.000 2.175 110 R HA 0.300 4.641 4.340 0.000 0.000 0.202 110 R C -0.677 175.558 176.300 -0.108 0.000 1.018 110 R CA 0.060 56.109 56.100 -0.085 0.000 1.029 110 R CB 0.316 30.571 30.300 -0.075 0.000 0.959 110 R HN 0.466 nan 8.270 nan 0.000 0.480 111 L N 0.442 121.573 121.223 -0.153 0.000 2.482 111 L HA 0.483 4.823 4.340 0.000 0.000 0.263 111 L C -1.658 175.065 176.870 -0.244 0.000 0.957 111 L CA -0.589 54.130 54.840 -0.202 0.000 0.836 111 L CB 2.149 44.047 42.059 -0.269 0.000 1.324 111 L HN -0.110 nan 8.230 nan 0.000 0.406 112 I N 5.326 125.763 120.570 -0.221 0.000 2.406 112 I HA 0.480 4.650 4.170 0.000 0.000 0.290 112 I C -0.833 175.121 176.117 -0.270 0.000 0.999 112 I CA -0.494 60.671 61.300 -0.225 0.000 1.124 112 I CB 1.666 39.589 38.000 -0.129 0.000 1.289 112 I HN 0.451 nan 8.210 nan 0.000 0.441 113 L N 6.648 127.643 121.223 -0.379 0.000 2.330 113 L HA 0.669 5.009 4.340 0.000 0.000 0.271 113 L C -0.826 175.949 176.870 -0.158 0.000 1.013 113 L CA -0.867 53.718 54.840 -0.425 0.000 0.816 113 L CB 2.007 43.409 42.059 -1.095 0.000 1.287 113 L HN 0.395 nan 8.230 nan 0.000 0.435 114 L N 0.194 121.470 121.223 0.089 0.000 2.381 114 L HA 0.379 4.719 4.340 0.000 0.000 0.268 114 L C 0.888 177.973 176.870 0.357 0.000 0.997 114 L CA -0.378 54.574 54.840 0.187 0.000 0.818 114 L CB 2.265 44.403 42.059 0.131 0.000 1.310 114 L HN 0.811 nan 8.230 nan 0.000 0.416 115 S N 0.349 116.191 115.700 0.237 0.000 2.338 115 S HA -0.026 4.444 4.470 0.000 0.000 0.218 115 S C 0.469 175.165 174.600 0.160 0.000 1.032 115 S CA 0.749 59.029 58.200 0.134 0.000 0.999 115 S CB -0.287 62.839 63.200 -0.123 0.000 0.905 115 S HN 0.821 nan 8.310 nan 0.000 0.439 116 H N -1.483 117.590 119.070 0.005 0.000 3.037 116 H HA 0.658 5.214 4.556 -0.000 0.000 0.355 116 H C -1.108 174.273 175.328 0.089 0.000 1.263 116 H CA -0.535 55.523 56.048 0.017 0.000 1.129 116 H CB 1.192 30.944 29.762 -0.017 0.000 1.861 116 H HN 0.259 nan 8.280 nan 0.000 0.546 117 A N 2.057 124.952 122.820 0.123 0.000 3.105 117 A HA 0.176 4.496 4.320 0.000 0.000 0.272 117 A C -0.256 177.523 177.584 0.324 0.000 1.466 117 A CA -0.337 51.807 52.037 0.179 0.000 1.101 117 A CB -1.398 17.742 19.000 0.234 0.000 1.065 117 A HN 0.682 nan 8.150 nan 0.000 0.643 118 H N -1.177 118.026 119.070 0.222 0.000 2.505 118 H HA 0.394 4.950 4.556 0.000 0.000 0.355 118 H C 1.594 176.865 175.328 -0.096 0.000 1.179 118 H CA -0.313 55.904 56.048 0.281 0.000 1.343 118 H CB 1.549 31.656 29.762 0.575 0.000 1.501 118 H HN 0.393 nan 8.280 nan 0.000 0.569 119 A N 1.502 124.344 122.820 0.038 0.000 1.978 119 A HA -0.215 4.105 4.320 0.000 0.000 0.220 119 A C 1.648 179.185 177.584 -0.080 0.000 1.170 119 A CA 1.906 53.806 52.037 -0.228 0.000 0.636 119 A CB -0.370 18.747 19.000 0.197 0.000 0.810 119 A HN 0.881 nan 8.150 nan 0.000 0.448 120 D N -2.136 118.299 120.400 0.059 0.000 2.349 120 D HA -0.069 4.571 4.640 0.000 0.000 0.224 120 D C 1.014 176.893 176.300 -0.701 0.000 1.029 120 D CA 0.798 54.702 54.000 -0.159 0.000 0.879 120 D CB -0.435 40.400 40.800 0.057 0.000 0.906 120 D HN 0.660 nan 8.370 nan 0.000 0.528 121 H N -0.361 118.652 119.070 -0.094 0.000 2.824 121 H HA 0.410 4.966 4.556 0.000 0.000 0.238 121 H C 1.207 176.441 175.328 -0.156 0.000 0.931 121 H CA 0.630 56.581 56.048 -0.161 0.000 1.090 121 H CB 0.489 30.083 29.762 -0.280 0.000 1.433 121 H HN 0.245 nan 8.280 nan 0.000 0.437 122 A N 1.183 123.913 122.820 -0.151 0.000 2.348 122 A HA 0.324 4.644 4.320 0.000 0.000 0.224 122 A C 2.307 179.710 177.584 -0.301 0.000 1.227 122 A CA 0.668 52.599 52.037 -0.176 0.000 0.885 122 A CB -0.454 18.477 19.000 -0.113 0.000 0.933 122 A HN 0.332 nan 8.150 nan 0.000 0.506 123 G N 2.038 110.621 108.800 -0.361 0.000 2.574 123 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 123 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 123 G C -0.177 174.723 174.900 0.000 0.000 1.173 123 G CA 1.647 46.610 45.100 -0.230 0.000 0.772 123 G HN 0.541 nan 8.290 nan 0.000 0.585 124 P HA 0.244 nan 4.420 nan 0.000 0.261 124 P C 1.527 178.853 177.300 0.043 0.000 1.352 124 P CA -0.130 62.993 63.100 0.038 0.000 0.891 124 P CB 0.649 32.361 31.700 0.019 0.000 1.383 125 V N 1.184 121.132 119.914 0.056 0.000 2.295 125 V HA -0.259 3.861 4.120 0.000 0.000 0.246 125 V C 2.782 178.911 176.094 0.057 0.000 1.049 125 V CA 2.479 64.810 62.300 0.052 0.000 1.024 125 V CB -1.473 30.393 31.823 0.072 0.000 0.648 125 V HN 0.150 nan 8.190 nan 0.000 0.447 126 A N -0.426 122.448 122.820 0.091 0.000 1.883 126 A HA -0.309 4.011 4.320 0.000 0.000 0.217 126 A C 2.293 179.902 177.584 0.042 0.000 1.186 126 A CA 2.198 54.275 52.037 0.067 0.000 0.624 126 A CB -0.580 18.467 19.000 0.079 0.000 0.822 126 A HN 0.640 nan 8.150 nan 0.000 0.444 127 E N -0.233 119.994 120.200 0.045 0.000 2.077 127 E HA -0.165 4.185 4.350 0.000 0.000 0.193 127 E C 1.952 178.559 176.600 0.012 0.000 0.989 127 E CA 1.132 57.549 56.400 0.028 0.000 0.800 127 E CB -0.225 29.494 29.700 0.033 0.000 0.746 127 E HN 0.628 nan 8.360 nan 0.000 0.452 128 L N 0.597 121.824 121.223 0.007 0.000 2.046 128 L HA -0.198 4.142 4.340 0.000 0.000 0.208 128 L C 2.607 179.468 176.870 -0.015 0.000 1.077 128 L CA 1.337 56.170 54.840 -0.011 0.000 0.747 128 L CB -0.337 41.709 42.059 -0.022 0.000 0.896 128 L HN 0.077 nan 8.230 nan 0.000 0.432 129 K N -0.157 120.239 120.400 -0.006 0.000 2.097 129 K HA -0.156 4.164 4.320 0.000 0.000 0.206 129 K C 2.226 178.821 176.600 -0.008 0.000 1.049 129 K CA 1.195 57.476 56.287 -0.009 0.000 0.933 129 K CB -0.129 32.371 32.500 -0.001 0.000 0.717 129 K HN 0.303 nan 8.250 nan 0.000 0.442 130 R N 0.419 120.918 120.500 -0.002 0.000 2.115 130 R HA -0.040 4.300 4.340 0.000 0.000 0.230 130 R C 1.835 178.130 176.300 -0.008 0.000 1.111 130 R CA 0.994 57.093 56.100 -0.002 0.000 0.976 130 R CB 0.003 30.305 30.300 0.004 0.000 0.870 130 R HN 0.134 nan 8.270 nan 0.000 0.445 131 R N 0.067 120.560 120.500 -0.011 0.000 2.362 131 R HA 0.065 4.405 4.340 0.000 0.000 0.227 131 R C 0.356 176.642 176.300 -0.024 0.000 0.905 131 R CA 0.429 56.519 56.100 -0.016 0.000 1.067 131 R CB 0.942 31.233 30.300 -0.015 0.000 1.078 131 R HN 0.177 nan 8.270 nan 0.000 0.516 132 T N -5.590 108.948 114.554 -0.027 0.000 2.778 132 T HA 0.342 4.692 4.350 0.000 0.000 0.293 132 T C 0.866 175.545 174.700 -0.034 0.000 1.144 132 T CA -0.581 61.497 62.100 -0.035 0.000 1.010 132 T CB 1.715 70.555 68.868 -0.046 0.000 1.325 132 T HN -0.036 nan 8.240 nan 0.000 0.515 133 G N -0.165 108.611 108.800 -0.039 0.000 3.026 133 G HA2 0.443 4.403 3.960 0.000 0.000 0.208 133 G HA3 0.443 4.403 3.960 0.000 0.000 0.208 133 G C 0.655 175.529 174.900 -0.043 0.000 1.169 133 G CA 0.089 45.166 45.100 -0.037 0.000 0.788 133 G HN 1.189 nan 8.290 nan 0.000 0.533 134 A N 0.456 123.246 122.820 -0.050 0.000 2.477 134 A HA 0.551 4.871 4.320 0.000 0.000 0.246 134 A C 0.357 177.910 177.584 -0.053 0.000 1.078 134 A CA 0.059 52.058 52.037 -0.063 0.000 0.770 134 A CB 0.471 19.427 19.000 -0.074 0.000 1.011 134 A HN 0.311 nan 8.150 nan 0.000 0.494 135 K N 1.227 121.590 120.400 -0.061 0.000 2.208 135 K HA 0.577 4.897 4.320 0.000 0.000 0.247 135 K C -1.175 175.387 176.600 -0.064 0.000 0.953 135 K CA -0.736 55.522 56.287 -0.050 0.000 0.837 135 K CB 2.204 34.680 32.500 -0.041 0.000 1.131 135 K HN 0.408 nan 8.250 nan 0.000 0.431 136 V N 1.908 121.797 119.914 -0.041 0.000 2.394 136 V HA 0.433 4.553 4.120 0.000 0.000 0.282 136 V C -0.389 175.692 176.094 -0.022 0.000 1.031 136 V CA -0.660 61.617 62.300 -0.039 0.000 0.881 136 V CB 1.249 33.068 31.823 -0.007 0.000 0.982 136 V HN 0.881 nan 8.190 nan 0.000 0.451 137 A N 4.384 127.183 122.820 -0.035 0.000 2.303 137 A HA 0.977 5.297 4.320 0.000 0.000 0.320 137 A C -0.131 177.516 177.584 0.105 0.000 1.192 137 A CA -0.061 51.992 52.037 0.028 0.000 0.821 137 A CB 1.310 20.316 19.000 0.010 0.000 1.188 137 A HN 1.430 nan 8.150 nan 0.000 0.492 138 A N 2.579 125.483 122.820 0.141 0.000 2.609 138 A HA 0.703 5.023 4.320 0.000 0.000 0.291 138 A C -0.462 177.200 177.584 0.131 0.000 1.096 138 A CA -0.720 51.420 52.037 0.172 0.000 0.684 138 A CB 0.791 19.858 19.000 0.112 0.000 1.282 138 A HN 1.261 nan 8.150 nan 0.000 0.412 139 N N 0.576 119.315 118.700 0.066 0.000 2.354 139 N HA 0.433 5.174 4.740 0.000 0.000 0.246 139 N C 1.075 176.571 175.510 -0.024 0.000 1.285 139 N CA 0.209 53.256 53.050 -0.006 0.000 0.925 139 N CB 0.511 38.781 38.487 -0.362 0.000 1.174 139 N HN 0.904 nan 8.380 nan 0.000 0.478 140 A N -0.108 122.705 122.820 -0.011 0.000 1.902 140 A HA -0.169 4.151 4.320 0.000 0.000 0.217 140 A C 1.880 179.438 177.584 -0.043 0.000 1.181 140 A CA 1.175 53.207 52.037 -0.008 0.000 0.623 140 A CB -0.657 18.349 19.000 0.010 0.000 0.818 140 A HN 0.748 nan 8.150 nan 0.000 0.443 141 E N 0.165 120.307 120.200 -0.096 0.000 2.051 141 E HA -0.112 4.238 4.350 0.000 0.000 0.192 141 E C 2.368 178.928 176.600 -0.066 0.000 0.991 141 E CA 1.438 57.776 56.400 -0.103 0.000 0.799 141 E CB -0.456 29.148 29.700 -0.160 0.000 0.748 141 E HN 0.560 nan 8.360 nan 0.000 0.449 142 S N 0.894 116.553 115.700 -0.068 0.000 2.383 142 S HA -0.107 4.363 4.470 0.000 0.000 0.227 142 S C 2.078 176.699 174.600 0.034 0.000 1.026 142 S CA 0.985 59.185 58.200 -0.000 0.000 0.981 142 S CB -0.131 63.076 63.200 0.012 0.000 0.818 142 S HN 0.387 nan 8.310 nan 0.000 0.472 143 A N 1.567 124.399 122.820 0.021 0.000 1.902 143 A HA -0.077 4.243 4.320 0.000 0.000 0.217 143 A C 2.459 180.056 177.584 0.022 0.000 1.181 143 A CA 1.780 53.835 52.037 0.031 0.000 0.623 143 A CB -1.094 17.922 19.000 0.026 0.000 0.818 143 A HN 0.535 nan 8.150 nan 0.000 0.443 144 V N -2.082 117.835 119.914 0.004 0.000 2.358 144 V HA -0.174 3.946 4.120 0.000 0.000 0.246 144 V C 2.283 178.379 176.094 0.004 0.000 1.047 144 V CA 2.033 64.331 62.300 -0.004 0.000 1.035 144 V CB -0.983 30.828 31.823 -0.020 0.000 0.658 144 V HN 0.340 nan 8.190 nan 0.000 0.452 145 L N -0.226 121.010 121.223 0.022 0.000 2.056 145 L HA 0.057 4.397 4.340 0.000 0.000 0.207 145 L C 2.278 179.192 176.870 0.074 0.000 1.078 145 L CA 2.105 56.977 54.840 0.053 0.000 0.749 145 L CB -0.757 41.355 42.059 0.089 0.000 0.901 145 L HN 0.399 nan 8.230 nan 0.000 0.433 146 L N -0.068 121.219 121.223 0.106 0.000 2.046 146 L HA -0.090 4.250 4.340 0.000 0.000 0.208 146 L C 2.447 179.327 176.870 0.016 0.000 1.077 146 L CA 2.011 56.930 54.840 0.132 0.000 0.747 146 L CB -0.910 41.237 42.059 0.147 0.000 0.896 146 L HN 0.277 nan 8.230 nan 0.000 0.432 147 A N -0.789 122.035 122.820 0.007 0.000 2.067 147 A HA -0.135 4.185 4.320 0.000 0.000 0.219 147 A C 2.235 179.788 177.584 -0.052 0.000 1.158 147 A CA 1.215 53.241 52.037 -0.018 0.000 0.661 147 A CB -0.502 18.494 19.000 -0.007 0.000 0.801 147 A HN 0.506 nan 8.150 nan 0.000 0.452 148 R N -1.063 119.398 120.500 -0.065 0.000 2.310 148 R HA 0.148 4.488 4.340 0.000 0.000 0.202 148 R C 1.153 177.345 176.300 -0.180 0.000 0.933 148 R CA 0.484 56.531 56.100 -0.088 0.000 1.054 148 R CB -0.178 30.090 30.300 -0.055 0.000 0.985 148 R HN 0.610 nan 8.270 nan 0.000 0.489 149 G N 1.038 109.645 108.800 -0.322 0.000 2.283 149 G HA2 -0.306 3.654 3.960 0.000 0.000 0.280 149 G HA3 -0.306 3.654 3.960 0.000 0.000 0.280 149 G C 0.821 175.232 174.900 -0.815 0.000 1.029 149 G CA 0.592 45.237 45.100 -0.758 0.000 0.840 149 G HN 0.555 nan 8.290 nan 0.000 0.505 150 G N -1.717 106.883 108.800 -0.334 0.000 2.168 150 G HA2 0.017 3.977 3.960 0.000 0.000 0.263 150 G HA3 0.017 3.977 3.960 0.000 0.000 0.263 150 G C 0.976 175.919 174.900 0.071 0.000 0.977 150 G CA 1.479 46.634 45.100 0.091 0.000 0.659 150 G HN 2.450 nan 8.290 nan 0.000 0.533 151 S N -0.397 115.287 115.700 -0.026 0.000 2.600 151 S HA 0.420 4.890 4.470 0.000 0.000 0.265 151 S C 0.580 175.186 174.600 0.010 0.000 1.325 151 S CA 0.931 59.130 58.200 -0.002 0.000 1.002 151 S CB 1.356 64.537 63.200 -0.031 0.000 0.921 151 S HN 1.488 nan 8.310 nan 0.000 0.554 152 D N -0.069 120.336 120.400 0.008 0.000 2.686 152 D HA -0.213 4.427 4.640 0.000 0.000 0.235 152 D C -0.529 175.763 176.300 -0.014 0.000 1.160 152 D CA 1.210 55.205 54.000 -0.008 0.000 0.645 152 D CB -1.791 38.994 40.800 -0.024 0.000 1.039 152 D HN 0.833 nan 8.370 nan 0.000 0.423 153 D N -0.768 119.646 120.400 0.024 0.000 2.443 153 D HA 0.082 4.722 4.640 0.000 0.000 0.239 153 D C 1.897 178.120 176.300 -0.129 0.000 1.136 153 D CA -0.244 53.764 54.000 0.014 0.000 0.879 153 D CB 0.529 41.408 40.800 0.130 0.000 1.195 153 D HN 0.237 nan 8.370 nan 0.000 0.443 154 L N 2.567 123.634 121.223 -0.259 0.000 2.127 154 L HA -0.181 4.159 4.340 0.000 0.000 0.211 154 L C 1.540 177.986 176.870 -0.706 0.000 1.089 154 L CA 0.973 55.520 54.840 -0.488 0.000 0.757 154 L CB -0.471 41.218 42.059 -0.617 0.000 0.899 154 L HN 0.641 nan 8.230 nan 0.000 0.434 155 H N -2.599 116.215 119.070 -0.426 0.000 2.695 155 H HA 0.134 4.690 4.556 -0.000 0.000 0.267 155 H C 1.419 176.603 175.328 -0.239 0.000 0.973 155 H CA 0.456 56.200 56.048 -0.506 0.000 1.223 155 H CB 0.479 29.579 29.762 -1.103 0.000 1.442 155 H HN 0.207 nan 8.280 nan 0.000 0.478 156 F N 1.107 121.082 119.950 0.041 0.000 2.695 156 F HA 0.370 4.897 4.527 0.001 0.000 0.303 156 F C 1.609 177.407 175.800 -0.004 0.000 1.091 156 F CA 0.249 58.262 58.000 0.022 0.000 1.300 156 F CB -0.033 38.955 39.000 -0.020 0.000 1.071 156 F HN 0.154 nan 8.300 nan 0.000 0.578 161 G N 1.171 109.994 108.800 0.037 0.000 2.432 161 G HA2 -0.039 3.921 3.960 0.000 0.000 0.219 161 G HA3 -0.039 3.921 3.960 0.000 0.000 0.219 161 G C 1.031 175.874 174.900 -0.096 0.000 1.135 161 G CA 0.594 45.681 45.100 -0.020 0.000 0.767 161 G HN 0.430 nan 8.290 nan 0.000 0.550 162 I N 0.033 120.532 120.570 -0.118 0.000 2.905 162 I HA 0.414 4.584 4.170 0.000 0.000 0.297 162 I C -0.080 176.065 176.117 0.047 0.000 1.358 162 I CA -0.900 60.270 61.300 -0.218 0.000 0.975 162 I CB 0.890 38.476 38.000 -0.691 0.000 1.857 162 I HN -0.080 nan 8.210 nan 0.000 0.612 163 T N 0.507 115.113 114.554 0.087 0.000 2.899 163 T HA 0.709 5.059 4.350 0.000 0.000 0.284 163 T C -0.410 174.422 174.700 0.220 0.000 1.004 163 T CA -0.284 61.876 62.100 0.100 0.000 1.043 163 T CB 1.527 70.406 68.868 0.018 0.000 1.013 163 T HN 0.604 nan 8.240 nan 0.000 0.518 164 Y N -2.204 118.140 120.300 0.073 0.000 2.670 164 Y HA 0.702 5.252 4.550 -0.000 0.000 0.334 164 Y C -3.328 172.610 175.900 0.063 0.000 1.185 164 Y CA -3.232 54.916 58.100 0.081 0.000 1.053 164 Y CB -0.150 38.373 38.460 0.105 0.000 1.298 164 Y HN 0.422 nan 8.280 nan 0.000 0.459 165 P HA 0.145 nan 4.420 nan 0.000 0.263 165 P C -2.418 174.870 177.300 -0.021 0.000 1.195 165 P CA -0.444 62.685 63.100 0.050 0.000 0.762 165 P CB 0.345 32.109 31.700 0.107 0.000 0.799 169 N N 0.651 119.366 118.700 0.025 0.000 2.443 169 N HA 0.632 5.372 4.740 0.000 0.000 0.295 169 N C 0.068 175.592 175.510 0.023 0.000 1.076 169 N CA 0.262 53.324 53.050 0.020 0.000 0.919 169 N CB 1.936 40.430 38.487 0.011 0.000 1.176 169 N HN 1.030 nan 8.380 nan 0.000 0.487 170 A N 0.748 123.583 122.820 0.026 0.000 2.371 170 A HA 0.211 4.531 4.320 0.000 0.000 0.257 170 A C 0.546 178.141 177.584 0.018 0.000 1.089 170 A CA -0.234 51.818 52.037 0.025 0.000 0.794 170 A CB 0.369 19.390 19.000 0.036 0.000 1.029 170 A HN 0.649 nan 8.150 nan 0.000 0.488 171 D N -0.084 120.323 120.400 0.012 0.000 2.355 171 D HA 0.083 4.723 4.640 0.000 0.000 0.206 171 D C 0.586 176.894 176.300 0.014 0.000 1.010 171 D CA 0.707 54.712 54.000 0.007 0.000 0.875 171 D CB 0.461 41.258 40.800 -0.004 0.000 0.966 171 D HN 0.597 nan 8.370 nan 0.000 0.512 172 R N 0.841 121.355 120.500 0.023 0.000 2.548 172 R HA 0.300 4.640 4.340 0.000 0.000 0.280 172 R C -1.687 174.649 176.300 0.059 0.000 1.061 172 R CA -0.530 55.591 56.100 0.036 0.000 0.915 172 R CB 1.684 32.003 30.300 0.032 0.000 1.210 172 R HN -0.247 nan 8.270 nan 0.000 0.442 173 I N 5.786 126.395 120.570 0.064 0.000 2.336 173 I HA 0.260 4.430 4.170 0.000 0.000 0.292 173 I C 0.351 176.537 176.117 0.114 0.000 0.991 173 I CA -0.640 60.710 61.300 0.084 0.000 1.227 173 I CB 1.406 39.445 38.000 0.065 0.000 1.366 173 I HN 0.462 nan 8.210 nan 0.000 0.466 174 V N 4.988 125.003 119.914 0.168 0.000 2.630 174 V HA 0.638 4.758 4.120 0.000 0.000 0.305 174 V C 0.022 176.269 176.094 0.255 0.000 1.046 174 V CA -0.855 61.567 62.300 0.203 0.000 0.934 174 V CB 2.212 34.206 31.823 0.286 0.000 1.003 174 V HN 0.550 nan 8.190 nan 0.000 0.451 175 M N 2.014 121.691 119.600 0.130 0.000 2.573 175 M HA 0.462 4.942 4.480 0.000 0.000 0.309 175 M C -0.270 175.804 176.300 -0.377 0.000 1.202 175 M CA -0.429 54.871 55.300 0.001 0.000 0.975 175 M CB 1.140 33.709 32.600 -0.051 0.000 1.600 175 M HN 0.950 nan 8.290 nan 0.000 0.479 176 D N 0.419 120.216 120.400 -1.005 0.000 2.458 176 D HA 0.320 4.960 4.640 0.000 0.000 0.243 176 D C 1.131 177.064 176.300 -0.610 0.000 1.146 176 D CA 1.777 54.934 54.000 -1.406 0.000 0.877 176 D CB 0.523 40.488 40.800 -1.391 0.000 1.176 176 D HN 0.808 nan 8.370 nan 0.000 0.461 177 G N 3.173 111.664 108.800 -0.516 0.000 2.179 177 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 177 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 177 G C 0.422 175.198 174.900 -0.207 0.000 0.977 177 G CA 0.451 45.340 45.100 -0.352 0.000 0.641 177 G HN 0.646 nan 8.290 nan 0.000 0.533 178 E N 0.407 120.511 120.200 -0.159 0.000 2.373 178 E HA 0.453 4.803 4.350 0.000 0.000 0.267 178 E C 0.823 177.464 176.600 0.069 0.000 1.032 178 E CA -0.041 56.344 56.400 -0.026 0.000 0.889 178 E CB 0.982 30.694 29.700 0.020 0.000 0.984 178 E HN 0.862 nan 8.360 nan 0.000 0.425 179 V N 2.980 122.953 119.914 0.099 0.000 2.547 179 V HA 0.646 4.766 4.120 0.000 0.000 0.299 179 V C -0.309 175.898 176.094 0.188 0.000 1.040 179 V CA -0.788 61.614 62.300 0.169 0.000 0.913 179 V CB 1.380 33.271 31.823 0.113 0.000 0.992 179 V HN 0.707 nan 8.190 nan 0.000 0.449 180 I N 3.255 123.980 120.570 0.258 0.000 2.498 180 I HA 0.687 4.857 4.170 0.000 0.000 0.290 180 I C -0.363 175.892 176.117 0.230 0.000 1.032 180 I CA 0.045 61.459 61.300 0.191 0.000 1.073 180 I CB 2.160 40.239 38.000 0.132 0.000 1.251 180 I HN 0.873 nan 8.210 nan 0.000 0.426 181 T N 6.552 121.190 114.554 0.139 0.000 2.792 181 T HA 0.565 4.915 4.350 0.000 0.000 0.280 181 T C -0.896 173.856 174.700 0.087 0.000 0.990 181 T CA -0.428 61.738 62.100 0.109 0.000 0.960 181 T CB 1.625 70.524 68.868 0.052 0.000 0.939 181 T HN 0.283 nan 8.240 nan 0.000 0.439 182 V N 2.350 122.326 119.914 0.104 0.000 2.482 182 V HA 0.627 4.747 4.120 0.000 0.000 0.295 182 V C 0.905 177.011 176.094 0.020 0.000 1.026 182 V CA -0.611 61.725 62.300 0.061 0.000 0.856 182 V CB 1.263 33.130 31.823 0.072 0.000 1.001 182 V HN 1.190 nan 8.190 nan 0.000 0.424 183 G N 3.585 112.386 108.800 0.001 0.000 2.356 183 G HA2 0.042 4.002 3.960 0.000 0.000 0.296 183 G HA3 0.042 4.002 3.960 0.000 0.000 0.296 183 G C 1.244 176.116 174.900 -0.047 0.000 1.022 183 G CA 0.889 45.981 45.100 -0.014 0.000 0.961 183 G HN 2.375 nan 8.290 nan 0.000 0.510 184 G N -1.736 107.038 108.800 -0.043 0.000 2.184 184 G HA2 -0.263 3.697 3.960 0.000 0.000 0.264 184 G HA3 -0.263 3.697 3.960 0.000 0.000 0.264 184 G C 0.398 175.227 174.900 -0.118 0.000 0.975 184 G CA 0.500 45.562 45.100 -0.064 0.000 0.642 184 G HN 1.197 nan 8.290 nan 0.000 0.536 185 I N 1.563 122.031 120.570 -0.169 0.000 2.352 185 I HA 0.367 4.537 4.170 0.000 0.000 0.290 185 I C 0.639 176.540 176.117 -0.359 0.000 1.036 185 I CA -0.814 60.297 61.300 -0.315 0.000 1.336 185 I CB 1.197 38.920 38.000 -0.461 0.000 1.407 185 I HN -0.116 nan 8.210 nan 0.000 0.497 186 V N 7.898 127.639 119.914 -0.288 0.000 2.333 186 V HA 0.308 4.428 4.120 0.000 0.000 0.274 186 V C -0.178 175.824 176.094 -0.154 0.000 1.028 186 V CA -0.474 61.750 62.300 -0.126 0.000 0.851 186 V CB 0.573 32.389 31.823 -0.010 0.000 1.000 186 V HN 0.324 nan 8.190 nan 0.000 0.456 187 F N 2.448 122.489 119.950 0.151 0.000 2.410 187 F HA 0.509 5.036 4.527 0.000 0.000 0.349 187 F C 0.883 176.936 175.800 0.422 0.000 1.117 187 F CA -0.276 57.903 58.000 0.298 0.000 1.104 187 F CB 1.534 40.579 39.000 0.075 0.000 1.122 187 F HN 0.319 nan 8.300 nan 0.000 0.483 188 T N 2.917 117.841 114.554 0.618 0.000 2.797 188 T HA 0.640 4.990 4.350 0.000 0.000 0.279 188 T C -0.213 174.606 174.700 0.198 0.000 0.991 188 T CA -0.639 61.656 62.100 0.325 0.000 0.979 188 T CB 1.358 70.313 68.868 0.144 0.000 0.943 188 T HN 0.678 nan 8.240 nan 0.000 0.444 189 A N 3.503 126.194 122.820 -0.214 0.000 2.320 189 A HA 0.489 4.809 4.320 0.000 0.000 0.287 189 A C -0.225 177.043 177.584 -0.526 0.000 1.181 189 A CA -0.518 51.109 52.037 -0.683 0.000 0.831 189 A CB 0.137 18.751 19.000 -0.644 0.000 1.102 189 A HN 0.950 nan 8.150 nan 0.000 0.513 190 H N 3.371 122.306 119.070 -0.226 0.000 2.762 190 H HA 0.297 4.853 4.556 0.000 0.000 0.310 190 H C -0.742 174.611 175.328 0.043 0.000 1.004 190 H CA -0.530 55.462 56.048 -0.093 0.000 1.267 190 H CB 0.590 30.322 29.762 -0.050 0.000 1.437 190 H HN 0.536 nan 8.280 nan 0.000 0.498 194 A N 0.614 123.366 122.820 -0.112 0.000 2.565 194 A HA 0.679 4.999 4.320 0.000 0.000 0.237 194 A C 1.147 178.574 177.584 -0.261 0.000 1.053 194 A CA 1.444 53.413 52.037 -0.114 0.000 0.755 194 A CB -0.133 18.865 19.000 -0.004 0.000 0.980 194 A HN 1.498 nan 8.150 nan 0.000 0.506 195 G N 0.468 109.115 108.800 -0.256 0.000 4.142 195 G HA2 -0.120 3.840 3.960 0.000 0.000 0.131 195 G HA3 -0.120 3.840 3.960 0.000 0.000 0.131 195 G C 0.982 175.722 174.900 -0.268 0.000 2.153 195 G CA 0.848 45.522 45.100 -0.709 0.000 0.993 195 G HN 0.977 nan 8.290 nan 0.000 0.294 196 H N 1.907 120.766 119.070 -0.351 0.000 2.319 196 H HA 0.113 4.669 4.556 -0.000 0.000 0.297 196 H C 1.473 176.887 175.328 0.144 0.000 1.097 196 H CA 2.963 59.055 56.048 0.073 0.000 1.285 196 H CB 0.010 29.693 29.762 -0.132 0.000 1.368 196 H HN 0.665 nan 8.280 nan 0.000 0.495 197 T N -4.784 109.761 114.554 -0.015 0.000 2.906 197 T HA 0.283 4.633 4.350 0.000 0.000 0.295 197 T C -2.092 172.605 174.700 -0.004 0.000 1.075 197 T CA -1.836 60.251 62.100 -0.021 0.000 1.005 197 T CB 2.122 70.932 68.868 -0.097 0.000 1.136 197 T HN -0.188 nan 8.240 nan 0.000 0.498 198 P HA 0.001 nan 4.420 nan 0.000 0.216 198 P C 1.426 178.630 177.300 -0.159 0.000 1.154 198 P CA 1.446 64.459 63.100 -0.145 0.000 0.865 198 P CB -0.238 31.306 31.700 -0.261 0.000 0.789 199 G N -1.686 107.017 108.800 -0.162 0.000 3.284 199 G HA2 0.031 3.991 3.960 0.000 0.000 0.236 199 G HA3 0.031 3.991 3.960 0.000 0.000 0.236 199 G C 0.185 174.953 174.900 -0.220 0.000 1.158 199 G CA -0.036 44.917 45.100 -0.246 0.000 0.774 199 G HN 0.142 nan 8.290 nan 0.000 0.545 200 S N 0.821 116.437 115.700 -0.139 0.000 2.546 200 S HA 0.334 4.804 4.470 0.000 0.000 0.290 200 S C 0.252 174.768 174.600 -0.140 0.000 1.290 200 S CA 0.431 58.577 58.200 -0.090 0.000 1.069 200 S CB 0.758 63.896 63.200 -0.103 0.000 0.846 200 S HN 0.257 nan 8.310 nan 0.000 0.495 201 T N 2.558 117.052 114.554 -0.100 0.000 2.893 201 T HA 0.638 4.988 4.350 0.000 0.000 0.293 201 T C -0.389 174.241 174.700 -0.117 0.000 1.027 201 T CA -0.557 61.452 62.100 -0.152 0.000 0.988 201 T CB 1.701 70.399 68.868 -0.284 0.000 1.043 201 T HN 0.658 nan 8.240 nan 0.000 0.461 202 A N 2.118 124.887 122.820 -0.085 0.000 2.301 202 A HA 0.717 5.037 4.320 0.000 0.000 0.312 202 A C -1.355 176.255 177.584 0.044 0.000 1.182 202 A CA -0.696 51.349 52.037 0.013 0.000 0.826 202 A CB 0.470 19.487 19.000 0.027 0.000 1.134 202 A HN 0.858 nan 8.150 nan 0.000 0.501 203 W N 1.182 122.714 121.300 0.388 0.000 2.529 203 W HA 0.537 5.197 4.660 -0.000 0.000 0.321 203 W C 0.269 177.173 176.519 0.642 0.000 1.047 203 W CA -0.101 57.578 57.345 0.556 0.000 1.216 203 W CB 2.346 32.158 29.460 0.587 0.000 1.357 203 W HN 0.799 nan 8.180 nan 0.000 0.489 204 T N 0.185 115.254 114.554 0.857 0.000 2.887 204 T HA 0.821 5.171 4.350 0.000 0.000 0.288 204 T C -1.073 174.037 174.700 0.685 0.000 1.021 204 T CA -0.723 61.719 62.100 0.570 0.000 1.000 204 T CB 1.354 70.405 68.868 0.305 0.000 1.034 204 T HN 0.594 nan 8.240 nan 0.000 0.467 205 W N -0.283 121.091 121.300 0.123 0.000 3.025 205 W HA 0.679 5.339 4.660 -0.000 0.000 0.343 205 W C -1.701 174.783 176.519 -0.058 0.000 1.246 205 W CA -1.171 56.131 57.345 -0.071 0.000 1.178 205 W CB 0.700 29.925 29.460 -0.392 0.000 1.463 205 W HN 0.622 nan 8.180 nan 0.000 0.578 206 T N 2.354 116.954 114.554 0.077 0.000 2.770 206 T HA 0.256 4.606 4.350 0.000 0.000 0.283 206 T C -1.099 173.627 174.700 0.043 0.000 0.988 206 T CA -0.178 61.917 62.100 -0.009 0.000 0.957 206 T CB 1.195 70.064 68.868 0.002 0.000 0.930 206 T HN 0.464 nan 8.240 nan 0.000 0.443 207 D N 1.339 121.756 120.400 0.027 0.000 2.627 207 D HA 0.654 5.294 4.640 0.000 0.000 0.259 207 D C -0.129 176.219 176.300 0.081 0.000 1.164 207 D CA -0.229 53.839 54.000 0.114 0.000 1.087 207 D CB 1.955 42.861 40.800 0.177 0.000 1.217 207 D HN 0.577 nan 8.370 nan 0.000 0.630 208 T N -1.952 112.677 114.554 0.126 0.000 2.901 208 T HA 0.752 5.102 4.350 0.000 0.000 0.293 208 T C -0.616 174.107 174.700 0.039 0.000 1.084 208 T CA -0.971 61.172 62.100 0.072 0.000 1.008 208 T CB 2.129 71.050 68.868 0.088 0.000 1.170 208 T HN 0.406 nan 8.240 nan 0.000 0.509 209 R N 1.212 121.719 120.500 0.012 0.000 2.585 209 R HA 0.380 4.721 4.340 0.000 0.000 0.288 209 R C -0.865 175.431 176.300 -0.007 0.000 1.194 209 R CA -0.385 55.709 56.100 -0.009 0.000 1.006 209 R CB 0.252 30.541 30.300 -0.019 0.000 1.229 209 R HN 0.822 nan 8.270 nan 0.000 0.412 210 N N 2.843 121.538 118.700 -0.008 0.000 2.815 210 N HA -0.165 4.575 4.740 0.000 0.000 0.248 210 N C 0.542 176.054 175.510 0.003 0.000 1.110 210 N CA 1.466 54.513 53.050 -0.004 0.000 0.699 210 N CB -1.228 37.255 38.487 -0.007 0.000 1.040 210 N HN 1.107 nan 8.380 nan 0.000 0.555 211 G N -1.235 107.571 108.800 0.010 0.000 2.196 211 G HA2 -0.377 3.583 3.960 0.000 0.000 0.268 211 G HA3 -0.377 3.583 3.960 0.000 0.000 0.268 211 G C 0.038 174.948 174.900 0.015 0.000 0.975 211 G CA 1.154 46.264 45.100 0.016 0.000 0.648 211 G HN 0.439 nan 8.290 nan 0.000 0.538 212 K N 1.136 121.543 120.400 0.011 0.000 2.138 212 K HA 0.439 4.759 4.320 0.000 0.000 0.263 212 K C -2.433 174.173 176.600 0.009 0.000 0.965 212 K CA -1.978 54.314 56.287 0.007 0.000 0.868 212 K CB 2.201 34.702 32.500 0.001 0.000 1.083 212 K HN 0.079 nan 8.250 nan 0.000 0.443 213 P HA 0.058 nan 4.420 nan 0.000 0.268 213 P C -0.513 176.782 177.300 -0.008 0.000 1.205 213 P CA -0.250 62.853 63.100 0.004 0.000 0.771 213 P CB 0.603 32.303 31.700 0.001 0.000 0.858 214 V N 5.119 125.023 119.914 -0.018 0.000 2.409 214 V HA 0.282 4.402 4.120 0.000 0.000 0.290 214 V C 0.636 176.677 176.094 -0.088 0.000 1.017 214 V CA -0.654 61.620 62.300 -0.043 0.000 0.841 214 V CB 1.187 32.987 31.823 -0.038 0.000 1.003 214 V HN 0.426 nan 8.190 nan 0.000 0.426 215 R N 5.013 125.460 120.500 -0.088 0.000 2.248 215 R HA 0.494 4.834 4.340 0.000 0.000 0.337 215 R C -0.547 175.633 176.300 -0.200 0.000 1.085 215 R CA -0.045 55.982 56.100 -0.123 0.000 0.934 215 R CB 0.535 30.796 30.300 -0.065 0.000 1.034 215 R HN 0.597 nan 8.270 nan 0.000 0.465 216 I N 2.187 122.517 120.570 -0.400 0.000 2.365 216 I HA 0.287 4.457 4.170 0.000 0.000 0.291 216 I C 0.248 176.067 176.117 -0.496 0.000 1.004 216 I CA -0.401 60.561 61.300 -0.564 0.000 1.311 216 I CB 1.661 39.010 38.000 -1.084 0.000 1.401 216 I HN 0.573 nan 8.210 nan 0.000 0.491 217 A N 6.481 129.148 122.820 -0.254 0.000 2.285 217 A HA 0.383 4.703 4.320 0.000 0.000 0.310 217 A C -1.171 176.443 177.584 0.051 0.000 1.266 217 A CA -0.364 51.626 52.037 -0.078 0.000 0.832 217 A CB 0.418 19.393 19.000 -0.040 0.000 1.163 217 A HN 0.586 nan 8.150 nan 0.000 0.499 218 Y N 3.234 123.563 120.300 0.049 0.000 2.676 218 Y HA 0.534 5.084 4.550 -0.000 0.000 0.338 218 Y C 0.291 176.298 175.900 0.179 0.000 1.057 218 Y CA -1.325 56.872 58.100 0.161 0.000 1.314 218 Y CB 0.216 38.926 38.460 0.417 0.000 1.164 218 Y HN 0.781 nan 8.280 nan 0.000 0.509 219 A N 4.741 127.542 122.820 -0.033 0.000 2.301 219 A HA 0.374 4.694 4.320 0.000 0.000 0.312 219 A C -0.193 177.305 177.584 -0.144 0.000 1.182 219 A CA -0.682 51.338 52.037 -0.029 0.000 0.826 219 A CB 0.290 19.368 19.000 0.129 0.000 1.134 219 A HN 0.708 nan 8.150 nan 0.000 0.501 220 D N 1.233 121.569 120.400 -0.107 0.000 2.371 220 D HA 0.269 4.909 4.640 0.000 0.000 0.242 220 D C 0.418 176.715 176.300 -0.004 0.000 1.218 220 D CA 0.352 54.278 54.000 -0.123 0.000 0.945 220 D CB 0.668 41.419 40.800 -0.083 0.000 1.137 220 D HN 0.424 nan 8.370 nan 0.000 0.464 221 S N 0.143 115.781 115.700 -0.103 0.000 2.558 221 S HA 0.135 4.605 4.470 0.000 0.000 0.293 221 S C 0.217 174.792 174.600 -0.043 0.000 1.292 221 S CA -0.112 58.022 58.200 -0.110 0.000 1.063 221 S CB 0.133 62.985 63.200 -0.579 0.000 0.831 221 S HN 0.258 nan 8.310 nan 0.000 0.499 226 A N 1.551 124.306 122.820 -0.108 0.000 3.317 226 A HA 0.658 4.978 4.320 0.000 0.000 0.307 226 A C -2.929 174.173 177.584 -0.804 0.000 1.003 226 A CA -1.369 50.186 52.037 -0.803 0.000 0.882 226 A CB 0.333 19.045 19.000 -0.480 0.000 1.136 226 A HN 0.566 nan 8.150 nan 0.000 0.488 227 P HA 0.248 nan 4.420 nan 0.000 0.269 227 P C 1.000 178.382 177.300 0.137 0.000 1.263 227 P CA 1.522 64.591 63.100 -0.053 0.000 0.813 227 P CB 0.489 32.297 31.700 0.181 0.000 0.868 228 G N 2.770 111.631 108.800 0.102 0.000 2.155 228 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 228 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 228 G C -0.074 174.986 174.900 0.266 0.000 0.983 228 G CA -0.268 44.949 45.100 0.194 0.000 0.676 228 G HN 0.387 nan 8.290 nan 0.000 0.528 229 Y N 0.468 120.725 120.300 -0.073 0.000 2.411 229 Y HA 0.403 4.952 4.550 -0.000 0.000 0.333 229 Y C 1.036 176.891 175.900 -0.074 0.000 1.186 229 Y CA -1.270 56.720 58.100 -0.183 0.000 1.381 229 Y CB 0.601 38.770 38.460 -0.485 0.000 1.273 229 Y HN 0.353 nan 8.280 nan 0.000 0.546 230 Q N 3.365 123.268 119.800 0.171 0.000 2.296 230 Q HA 0.175 4.515 4.340 0.000 0.000 0.263 230 Q C -0.057 175.993 176.000 0.083 0.000 1.026 230 Q CA -0.023 55.836 55.803 0.093 0.000 0.912 230 Q CB 0.352 29.140 28.738 0.084 0.000 1.198 230 Q HN 0.872 nan 8.270 nan 0.000 0.407 231 L N 2.688 123.907 121.223 -0.008 0.000 2.168 231 L HA 0.023 4.363 4.340 0.000 0.000 0.203 231 L C 0.473 177.329 176.870 -0.023 0.000 1.078 231 L CA 0.580 55.392 54.840 -0.046 0.000 0.780 231 L CB 0.026 41.947 42.059 -0.229 0.000 0.939 231 L HN 0.614 nan 8.230 nan 0.000 0.451 232 Q N 0.165 119.944 119.800 -0.034 0.000 2.257 232 Q HA 0.434 4.774 4.340 0.000 0.000 0.255 232 Q C 0.673 176.667 176.000 -0.011 0.000 0.920 232 Q CA 0.147 55.937 55.803 -0.022 0.000 0.927 232 Q CB 1.385 30.104 28.738 -0.033 0.000 1.229 232 Q HN 0.308 nan 8.270 nan 0.000 0.433 233 G N 2.585 111.377 108.800 -0.013 0.000 2.305 233 G HA2 -0.296 3.664 3.960 0.000 0.000 0.287 233 G HA3 -0.296 3.664 3.960 0.000 0.000 0.287 233 G C -0.269 174.627 174.900 -0.007 0.000 1.036 233 G CA 0.100 45.190 45.100 -0.016 0.000 0.887 233 G HN 0.607 nan 8.290 nan 0.000 0.505 234 N N 0.577 119.281 118.700 0.007 0.000 2.411 234 N HA 0.282 5.022 4.740 0.000 0.000 0.259 234 N C -0.320 175.198 175.510 0.013 0.000 1.103 234 N CA -1.841 51.223 53.050 0.023 0.000 0.954 234 N CB 1.475 40.003 38.487 0.068 0.000 1.085 234 N HN 0.110 nan 8.380 nan 0.000 0.485 235 P HA -0.063 nan 4.420 nan 0.000 0.220 235 P C 0.798 178.087 177.300 -0.018 0.000 1.148 235 P CA 0.850 63.941 63.100 -0.015 0.000 0.803 235 P CB 0.502 32.190 31.700 -0.020 0.000 0.782 236 R N -1.951 118.531 120.500 -0.030 0.000 2.275 236 R HA 0.033 4.373 4.340 0.000 0.000 0.199 236 R C 0.272 176.566 176.300 -0.010 0.000 0.989 236 R CA 0.494 56.556 56.100 -0.062 0.000 1.016 236 R CB -0.476 29.742 30.300 -0.136 0.000 0.918 236 R HN 0.258 nan 8.270 nan 0.000 0.473 237 Y N 0.149 120.398 120.300 -0.086 0.000 2.516 237 Y HA 0.320 4.870 4.550 -0.000 0.000 0.329 237 Y C -2.238 173.646 175.900 -0.027 0.000 1.095 237 Y CA -3.515 54.562 58.100 -0.038 0.000 1.213 237 Y CB 1.251 39.706 38.460 -0.007 0.000 1.109 237 Y HN -0.121 nan 8.280 nan 0.000 0.630 238 P HA -0.107 nan 4.420 nan 0.000 0.218 238 P C 0.711 177.880 177.300 -0.219 0.000 1.148 238 P CA 1.779 64.820 63.100 -0.099 0.000 0.822 238 P CB 0.258 31.819 31.700 -0.232 0.000 0.784 239 H N -1.638 117.557 119.070 0.208 0.000 2.488 239 H HA 0.211 4.767 4.556 0.000 0.000 0.294 239 H C 1.621 176.954 175.328 0.008 0.000 1.088 239 H CA -0.280 55.842 56.048 0.123 0.000 1.086 239 H CB -0.365 29.480 29.762 0.138 0.000 1.569 239 H HN 0.120 nan 8.280 nan 0.000 0.548 240 L N 0.221 121.326 121.223 -0.196 0.000 2.013 240 L HA -0.203 4.137 4.340 0.000 0.000 0.212 240 L C 1.856 178.679 176.870 -0.077 0.000 1.073 240 L CA 1.529 55.989 54.840 -0.633 0.000 0.753 240 L CB -0.192 41.506 42.059 -0.601 0.000 0.890 240 L HN 0.186 nan 8.230 nan 0.000 0.432 241 I N -0.493 120.107 120.570 0.051 0.000 2.252 241 I HA -0.228 3.942 4.170 0.000 0.000 0.245 241 I C 2.470 178.626 176.117 0.064 0.000 1.102 241 I CA 0.864 62.261 61.300 0.161 0.000 1.385 241 I CB -0.354 37.760 38.000 0.190 0.000 1.064 241 I HN 0.275 nan 8.210 nan 0.000 0.414 242 E N 0.664 120.907 120.200 0.072 0.000 2.150 242 E HA -0.196 4.155 4.350 0.000 0.000 0.193 242 E C 1.718 178.302 176.600 -0.028 0.000 0.985 242 E CA 1.087 57.509 56.400 0.037 0.000 0.814 242 E CB -0.366 29.378 29.700 0.073 0.000 0.752 242 E HN 0.429 nan 8.360 nan 0.000 0.466 243 D N -0.311 120.082 120.400 -0.012 0.000 2.097 243 D HA -0.139 4.501 4.640 0.000 0.000 0.195 243 D C 1.905 178.051 176.300 -0.257 0.000 0.989 243 D CA 0.858 54.816 54.000 -0.070 0.000 0.827 243 D CB -0.437 40.381 40.800 0.031 0.000 0.966 243 D HN 0.243 nan 8.370 nan 0.000 0.456 244 Y N 1.242 121.267 120.300 -0.459 0.000 2.165 244 Y HA -0.151 4.399 4.550 -0.000 0.000 0.286 244 Y C 2.531 177.663 175.900 -1.280 0.000 1.155 244 Y CA 1.326 58.866 58.100 -0.932 0.000 1.164 244 Y CB 0.011 37.736 38.460 -1.226 0.000 0.978 244 Y HN -0.083 nan 8.280 nan 0.000 0.513 245 R N -0.334 119.821 120.500 -0.575 0.000 2.081 245 R HA -0.197 4.143 4.340 0.000 0.000 0.235 245 R C 2.323 178.494 176.300 -0.216 0.000 1.131 245 R CA 1.594 57.508 56.100 -0.310 0.000 0.960 245 R CB -0.448 29.825 30.300 -0.044 0.000 0.856 245 R HN 0.300 nan 8.270 nan 0.000 0.436 246 R N 0.671 121.054 120.500 -0.195 0.000 2.096 246 R HA -0.066 4.274 4.340 0.000 0.000 0.235 246 R C 2.158 178.367 176.300 -0.152 0.000 1.127 246 R CA 1.745 57.772 56.100 -0.122 0.000 0.968 246 R CB -0.032 30.217 30.300 -0.086 0.000 0.861 246 R HN 0.043 nan 8.270 nan 0.000 0.440 247 S N 0.087 115.613 115.700 -0.290 0.000 2.383 247 S HA -0.065 4.405 4.470 0.000 0.000 0.227 247 S C 1.413 175.906 174.600 -0.179 0.000 1.026 247 S CA 1.005 59.042 58.200 -0.272 0.000 0.981 247 S CB -0.247 62.710 63.200 -0.404 0.000 0.818 247 S HN 0.242 nan 8.310 nan 0.000 0.472 248 F N 2.137 122.013 119.950 -0.123 0.000 2.126 248 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 248 F C 2.592 178.342 175.800 -0.084 0.000 1.096 248 F CA 0.365 58.290 58.000 -0.124 0.000 1.255 248 F CB -1.384 37.540 39.000 -0.127 0.000 0.997 248 F HN 0.190 nan 8.300 nan 0.000 0.479 249 A N -0.558 122.321 122.820 0.098 0.000 1.930 249 A HA -0.143 4.177 4.320 0.000 0.000 0.217 249 A C 2.285 179.884 177.584 0.024 0.000 1.175 249 A CA 2.127 54.195 52.037 0.051 0.000 0.627 249 A CB -1.294 17.723 19.000 0.029 0.000 0.815 249 A HN 0.357 nan 8.150 nan 0.000 0.443 250 T N -0.332 114.225 114.554 0.006 0.000 2.708 250 T HA -0.117 4.234 4.350 0.000 0.000 0.266 250 T C 1.900 176.596 174.700 -0.005 0.000 1.037 250 T CA 1.653 63.755 62.100 0.003 0.000 1.146 250 T CB -0.392 68.477 68.868 0.001 0.000 0.865 250 T HN 0.148 nan 8.240 nan 0.000 0.435 251 V N 1.567 121.486 119.914 0.009 0.000 2.343 251 V HA -0.168 3.952 4.120 0.000 0.000 0.247 251 V C 2.587 178.700 176.094 0.031 0.000 1.051 251 V CA 1.821 64.137 62.300 0.026 0.000 1.036 251 V CB -0.629 31.230 31.823 0.060 0.000 0.654 251 V HN 0.384 nan 8.190 nan 0.000 0.451 252 R N 0.575 121.094 120.500 0.032 0.000 2.105 252 R HA -0.164 4.176 4.340 0.000 0.000 0.239 252 R C 1.870 178.178 176.300 0.013 0.000 1.135 252 R CA 1.835 57.951 56.100 0.026 0.000 0.967 252 R CB -0.301 30.014 30.300 0.025 0.000 0.861 252 R HN 0.495 nan 8.270 nan 0.000 0.442 253 A N 0.565 123.387 122.820 0.003 0.000 2.275 253 A HA 0.250 4.570 4.320 0.000 0.000 0.212 253 A C 0.625 178.194 177.584 -0.026 0.000 1.201 253 A CA -0.348 51.687 52.037 -0.004 0.000 0.843 253 A CB 0.059 19.062 19.000 0.005 0.000 0.873 253 A HN 0.191 nan 8.150 nan 0.000 0.492 254 L N 1.563 122.751 121.223 -0.059 0.000 2.483 254 L HA 0.178 4.518 4.340 0.000 0.000 0.276 254 L C -1.847 174.980 176.870 -0.072 0.000 1.213 254 L CA -1.534 53.228 54.840 -0.130 0.000 0.843 254 L CB 0.179 42.133 42.059 -0.176 0.000 1.107 254 L HN 0.156 nan 8.230 nan 0.000 0.487 255 P HA -0.010 nan 4.420 nan 0.000 0.271 255 P C -0.646 176.625 177.300 -0.048 0.000 1.233 255 P CA -0.140 62.941 63.100 -0.031 0.000 0.764 255 P CB 0.640 32.339 31.700 -0.001 0.000 0.825 256 c N 4.493 123.071 118.600 -0.037 0.000 3.253 256 c HA 0.129 4.699 4.570 0.000 0.000 0.230 256 c C 1.194 175.270 174.090 -0.024 0.000 1.124 256 c CA -0.462 55.846 56.329 -0.035 0.000 1.143 256 c CB -0.829 41.672 42.510 -0.016 0.000 1.794 256 c HN 0.527 nan 8.230 nan 0.000 0.617 257 D N 0.832 121.210 120.400 -0.036 0.000 2.144 257 D HA 0.013 4.653 4.640 0.000 0.000 0.200 257 D C 0.673 176.968 176.300 -0.008 0.000 0.978 257 D CA 1.495 55.480 54.000 -0.024 0.000 0.833 257 D CB 0.469 41.249 40.800 -0.033 0.000 0.961 257 D HN 0.422 nan 8.370 nan 0.000 0.470 258 V N 1.526 121.432 119.914 -0.012 0.000 2.569 258 V HA 0.218 4.338 4.120 0.000 0.000 0.301 258 V C -0.615 175.511 176.094 0.052 0.000 1.044 258 V CA -0.991 61.342 62.300 0.054 0.000 0.874 258 V CB 2.497 34.367 31.823 0.079 0.000 1.002 258 V HN -0.076 nan 8.190 nan 0.000 0.424 259 L N 6.704 128.004 121.223 0.129 0.000 2.292 259 L HA 0.720 5.060 4.340 0.000 0.000 0.284 259 L C -0.847 176.141 176.870 0.198 0.000 1.065 259 L CA 0.395 55.301 54.840 0.112 0.000 0.806 259 L CB 0.979 43.084 42.059 0.077 0.000 1.175 259 L HN 0.567 nan 8.230 nan 0.000 0.431 260 L N 4.015 125.283 121.223 0.074 0.000 2.341 260 L HA 0.797 5.137 4.340 0.000 0.000 0.267 260 L C -0.295 176.646 176.870 0.118 0.000 1.009 260 L CA -0.548 54.284 54.840 -0.013 0.000 0.819 260 L CB 2.394 44.403 42.059 -0.084 0.000 1.323 260 L HN 0.756 nan 8.230 nan 0.000 0.425 261 T N -2.350 112.234 114.554 0.051 0.000 2.906 261 T HA 0.442 4.792 4.350 0.000 0.000 0.295 261 T C -2.470 172.288 174.700 0.097 0.000 1.061 261 T CA -1.936 60.143 62.100 -0.036 0.000 1.000 261 T CB 2.204 70.945 68.868 -0.211 0.000 1.103 261 T HN 0.187 nan 8.240 nan 0.000 0.486 262 P HA -0.100 nan 4.420 nan 0.000 0.215 262 P C 0.272 177.493 177.300 -0.131 0.000 1.157 262 P CA 1.165 64.238 63.100 -0.044 0.000 0.874 262 P CB -0.055 31.375 31.700 -0.449 0.000 0.790 263 H N -0.829 118.246 119.070 0.009 0.000 2.761 263 H HA 0.127 4.683 4.556 -0.000 0.000 0.284 263 H C -1.386 173.896 175.328 -0.076 0.000 1.105 263 H CA -1.754 54.254 56.048 -0.068 0.000 1.352 263 H CB 0.870 30.595 29.762 -0.062 0.000 1.423 263 H HN 0.139 nan 8.280 nan 0.000 0.464 264 P HA -0.125 nan 4.420 nan 0.000 0.219 264 P C 1.625 178.899 177.300 -0.045 0.000 1.146 264 P CA 0.991 63.990 63.100 -0.168 0.000 0.808 264 P CB 0.095 31.418 31.700 -0.628 0.000 0.779 265 G N 0.625 109.422 108.800 -0.005 0.000 2.448 265 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 265 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 265 G C 1.770 176.702 174.900 0.053 0.000 1.127 265 G CA 0.820 45.941 45.100 0.035 0.000 0.766 265 G HN 0.361 nan 8.290 nan 0.000 0.552 266 A N 0.977 123.833 122.820 0.060 0.000 1.972 266 A HA 0.045 4.365 4.320 0.000 0.000 0.219 266 A C 2.449 180.029 177.584 -0.007 0.000 1.169 266 A CA 2.216 54.298 52.037 0.076 0.000 0.635 266 A CB -0.316 18.745 19.000 0.102 0.000 0.810 266 A HN 0.752 nan 8.150 nan 0.000 0.446 267 S N -2.170 113.494 115.700 -0.060 0.000 2.568 267 S HA 0.202 4.672 4.470 0.000 0.000 0.232 267 S C 0.428 175.065 174.600 0.061 0.000 0.975 267 S CA 0.309 58.483 58.200 -0.042 0.000 0.949 267 S CB -0.620 62.557 63.200 -0.038 0.000 0.829 267 S HN 0.634 nan 8.310 nan 0.000 0.479 268 N N -0.069 118.656 118.700 0.041 0.000 2.776 268 N HA -0.142 4.598 4.740 0.000 0.000 0.250 268 N C -1.263 174.208 175.510 -0.066 0.000 1.112 268 N CA 0.201 53.244 53.050 -0.012 0.000 0.733 268 N CB -1.021 37.438 38.487 -0.046 0.000 1.097 268 N HN 0.618 nan 8.380 nan 0.000 0.558 269 W N 0.810 122.021 121.300 -0.148 0.000 2.251 269 W HA 0.297 4.957 4.660 -0.000 0.000 0.329 269 W C 0.588 176.962 176.519 -0.242 0.000 1.234 269 W CA 0.242 57.466 57.345 -0.202 0.000 1.228 269 W CB 0.604 29.866 29.460 -0.331 0.000 1.135 269 W HN 0.037 nan 8.180 nan 0.000 0.576 270 D N 2.071 122.500 120.400 0.049 0.000 2.375 270 D HA 0.101 4.741 4.640 0.000 0.000 0.259 270 D C 0.159 176.571 176.300 0.186 0.000 1.235 270 D CA -0.550 53.475 54.000 0.042 0.000 0.924 270 D CB 0.228 41.044 40.800 0.026 0.000 1.143 270 D HN 0.219 nan 8.370 nan 0.000 0.529 271 Y N 1.764 122.193 120.300 0.215 0.000 2.403 271 Y HA 0.028 4.578 4.550 -0.000 0.000 0.291 271 Y C 2.300 178.282 175.900 0.137 0.000 1.143 271 Y CA 0.944 59.161 58.100 0.195 0.000 1.257 271 Y CB -0.554 37.988 38.460 0.137 0.000 0.984 271 Y HN 0.531 nan 8.280 nan 0.000 0.550 272 A N -0.540 122.428 122.820 0.248 0.000 2.238 272 A HA 0.330 4.650 4.320 0.000 0.000 0.208 272 A C 2.074 179.733 177.584 0.125 0.000 1.177 272 A CA 0.774 52.909 52.037 0.163 0.000 0.804 272 A CB -0.663 18.412 19.000 0.125 0.000 0.823 272 A HN 0.248 nan 8.150 nan 0.000 0.482 273 A N -1.100 121.797 122.820 0.128 0.000 2.337 273 A HA 0.473 4.793 4.320 0.000 0.000 0.227 273 A C 1.709 179.341 177.584 0.080 0.000 1.259 273 A CA 1.041 53.128 52.037 0.082 0.000 0.870 273 A CB -1.136 17.895 19.000 0.051 0.000 0.927 273 A HN 1.659 nan 8.150 nan 0.000 0.497 274 G N 0.246 109.112 108.800 0.110 0.000 2.665 274 G HA2 -0.263 3.697 3.960 0.000 0.000 0.326 274 G HA3 -0.263 3.697 3.960 0.000 0.000 0.326 274 G C 1.565 176.512 174.900 0.078 0.000 1.231 274 G CA 1.388 46.545 45.100 0.094 0.000 0.992 274 G HN 1.506 nan 8.290 nan 0.000 0.549 275 A N 0.216 123.063 122.820 0.045 0.000 2.067 275 A HA 0.308 4.628 4.320 0.000 0.000 0.219 275 A C 1.761 179.345 177.584 -0.001 0.000 1.158 275 A CA 2.123 54.173 52.037 0.023 0.000 0.661 275 A CB -0.130 18.877 19.000 0.012 0.000 0.801 275 A HN 0.672 nan 8.150 nan 0.000 0.452 290 G N 0.059 108.448 108.800 -0.685 0.000 3.233 290 G HA2 0.453 4.413 3.960 0.000 0.000 0.234 290 G HA3 0.453 4.413 3.960 0.000 0.000 0.234 290 G C 1.193 175.585 174.900 -0.846 0.000 1.137 290 G CA 1.291 45.389 45.100 -1.671 0.000 0.763 290 G HN 1.032 nan 8.290 nan 0.000 0.549 291 A N 1.560 124.102 122.820 -0.463 0.000 1.902 291 A HA -0.013 4.307 4.320 0.000 0.000 0.217 291 A C 2.066 179.491 177.584 -0.266 0.000 1.181 291 A CA 1.347 53.214 52.037 -0.283 0.000 0.623 291 A CB -0.175 18.720 19.000 -0.177 0.000 0.818 291 A HN 0.334 nan 8.150 nan 0.000 0.443 292 K N 0.021 120.251 120.400 -0.284 0.000 2.417 292 K HA 0.389 4.709 4.320 0.000 0.000 0.196 292 K C 0.480 176.942 176.600 -0.229 0.000 1.023 292 K CA 0.171 56.335 56.287 -0.206 0.000 1.122 292 K CB -0.001 32.409 32.500 -0.151 0.000 0.850 292 K HN 0.425 nan 8.250 nan 0.000 0.521 293 A N 1.716 124.313 122.820 -0.372 0.000 2.540 293 A HA 0.070 4.390 4.320 0.000 0.000 0.239 293 A C 0.316 177.831 177.584 -0.115 0.000 1.061 293 A CA -0.137 51.713 52.037 -0.312 0.000 0.758 293 A CB -0.050 18.677 19.000 -0.454 0.000 0.991 293 A HN 0.270 nan 8.150 nan 0.000 0.502 294 L N 1.924 123.125 121.223 -0.036 0.000 2.483 294 L HA 0.182 4.522 4.340 0.000 0.000 0.275 294 L C 1.518 178.409 176.870 0.034 0.000 1.220 294 L CA -0.086 54.762 54.840 0.014 0.000 0.833 294 L CB 0.136 42.234 42.059 0.064 0.000 1.102 294 L HN 0.935 nan 8.230 nan 0.000 0.490 295 T N -2.473 112.105 114.554 0.039 0.000 2.813 295 T HA 0.056 4.407 4.350 0.000 0.000 0.297 295 T C 1.224 175.981 174.700 0.095 0.000 1.036 295 T CA -0.906 61.223 62.100 0.049 0.000 1.044 295 T CB 0.913 69.800 68.868 0.032 0.000 0.993 295 T HN 0.664 nan 8.240 nan 0.000 0.535 296 c N 0.671 119.326 118.600 0.091 0.000 2.413 296 c HA -0.027 4.543 4.570 0.000 0.000 0.276 296 c C 2.892 177.059 174.090 0.128 0.000 1.248 296 c CA 0.589 57.003 56.329 0.141 0.000 1.742 296 c CB -1.137 41.424 42.510 0.086 0.000 2.017 296 c HN 1.009 nan 8.230 nan 0.000 0.481 297 K N 0.747 121.188 120.400 0.069 0.000 2.063 297 K HA -0.166 4.154 4.320 0.000 0.000 0.208 297 K C 2.164 178.786 176.600 0.036 0.000 1.048 297 K CA 1.736 58.046 56.287 0.039 0.000 0.928 297 K CB -0.276 32.237 32.500 0.022 0.000 0.713 297 K HN 0.492 nan 8.250 nan 0.000 0.442 298 A N 0.129 122.984 122.820 0.058 0.000 1.929 298 A HA -0.168 4.152 4.320 0.000 0.000 0.216 298 A C 1.981 179.620 177.584 0.091 0.000 1.176 298 A CA 1.038 53.106 52.037 0.052 0.000 0.628 298 A CB -0.680 18.350 19.000 0.049 0.000 0.816 298 A HN 0.470 nan 8.150 nan 0.000 0.444 299 Y N 0.993 121.293 120.300 0.001 0.000 2.145 299 Y HA -0.119 4.431 4.550 -0.000 0.000 0.286 299 Y C 2.601 178.498 175.900 -0.005 0.000 1.145 299 Y CA 1.139 59.245 58.100 0.010 0.000 1.148 299 Y CB -0.827 37.652 38.460 0.032 0.000 0.981 299 Y HN 0.291 nan 8.280 nan 0.000 0.507 300 A N -0.172 122.558 122.820 -0.149 0.000 1.902 300 A HA -0.228 4.092 4.320 0.000 0.000 0.217 300 A C 2.019 179.431 177.584 -0.286 0.000 1.181 300 A CA 2.054 53.951 52.037 -0.234 0.000 0.623 300 A CB -1.194 17.771 19.000 -0.059 0.000 0.818 300 A HN 0.596 nan 8.150 nan 0.000 0.443 301 D N -0.491 119.808 120.400 -0.168 0.000 2.097 301 D HA -0.025 4.615 4.640 0.000 0.000 0.195 301 D C 2.046 178.228 176.300 -0.196 0.000 0.989 301 D CA 1.591 55.487 54.000 -0.173 0.000 0.827 301 D CB -0.172 40.577 40.800 -0.086 0.000 0.966 301 D HN 0.345 nan 8.370 nan 0.000 0.456 302 A N 0.390 123.129 122.820 -0.136 0.000 1.902 302 A HA 0.027 4.347 4.320 0.000 0.000 0.217 302 A C 2.346 179.833 177.584 -0.161 0.000 1.181 302 A CA 2.057 54.034 52.037 -0.100 0.000 0.623 302 A CB -1.043 17.951 19.000 -0.010 0.000 0.818 302 A HN 0.333 nan 8.150 nan 0.000 0.443 303 A N -0.356 122.303 122.820 -0.268 0.000 1.902 303 A HA -0.166 4.154 4.320 0.000 0.000 0.217 303 A C 2.018 179.308 177.584 -0.491 0.000 1.181 303 A CA 1.840 53.701 52.037 -0.292 0.000 0.623 303 A CB -0.516 18.278 19.000 -0.344 0.000 0.818 303 A HN 0.671 nan 8.150 nan 0.000 0.443 304 E N -0.779 118.861 120.200 -0.933 0.000 2.072 304 E HA -0.221 4.129 4.350 0.000 0.000 0.191 304 E C 2.125 178.527 176.600 -0.330 0.000 0.985 304 E CA 1.205 56.969 56.400 -1.060 0.000 0.801 304 E CB -0.094 29.011 29.700 -0.991 0.000 0.750 304 E HN 0.523 nan 8.360 nan 0.000 0.452 305 Q N 0.671 120.331 119.800 -0.233 0.000 2.084 305 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 305 Q C 2.048 178.012 176.000 -0.060 0.000 0.978 305 Q CA 1.334 57.073 55.803 -0.107 0.000 0.844 305 Q CB -0.170 28.514 28.738 -0.089 0.000 0.898 305 Q HN 0.298 nan 8.270 nan 0.000 0.426 306 K N -0.339 120.027 120.400 -0.057 0.000 2.057 306 K HA -0.112 4.208 4.320 0.000 0.000 0.207 306 K C 1.996 178.601 176.600 0.008 0.000 1.049 306 K CA 0.959 57.235 56.287 -0.018 0.000 0.931 306 K CB -0.267 32.231 32.500 -0.002 0.000 0.714 306 K HN 0.076 nan 8.250 nan 0.000 0.440 307 F N 2.627 122.509 119.950 -0.112 0.000 2.134 307 F HA -0.224 4.303 4.527 0.000 0.000 0.299 307 F C 1.659 177.418 175.800 -0.069 0.000 1.097 307 F CA 1.594 59.548 58.000 -0.078 0.000 1.264 307 F CB -0.009 39.021 39.000 0.050 0.000 1.001 307 F HN 0.018 nan 8.300 nan 0.000 0.479 308 D N -0.075 120.387 120.400 0.104 0.000 2.144 308 D HA -0.110 4.530 4.640 0.000 0.000 0.199 308 D C 2.464 178.722 176.300 -0.070 0.000 0.984 308 D CA 1.380 55.393 54.000 0.022 0.000 0.834 308 D CB -1.014 39.811 40.800 0.042 0.000 0.955 308 D HN 0.438 nan 8.370 nan 0.000 0.465 309 G N 0.532 109.291 108.800 -0.068 0.000 2.418 309 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 309 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 309 G C 1.488 176.320 174.900 -0.114 0.000 1.158 309 G CA 0.734 45.790 45.100 -0.074 0.000 0.771 309 G HN 0.303 nan 8.290 nan 0.000 0.545 310 Q N -0.315 119.382 119.800 -0.172 0.000 2.079 310 Q HA 0.027 4.367 4.340 0.000 0.000 0.200 310 Q C 2.563 178.405 176.000 -0.262 0.000 0.974 310 Q CA 0.793 56.464 55.803 -0.221 0.000 0.840 310 Q CB -0.205 28.355 28.738 -0.296 0.000 0.898 310 Q HN 0.497 nan 8.270 nan 0.000 0.430 311 L N 0.124 121.141 121.223 -0.343 0.000 2.042 311 L HA -0.209 4.131 4.340 0.000 0.000 0.210 311 L C 2.562 179.342 176.870 -0.150 0.000 1.076 311 L CA 1.213 55.887 54.840 -0.276 0.000 0.749 311 L CB -0.582 41.325 42.059 -0.253 0.000 0.893 311 L HN 0.318 nan 8.230 nan 0.000 0.432 312 A N -0.144 122.607 122.820 -0.115 0.000 1.902 312 A HA -0.216 4.104 4.320 0.000 0.000 0.217 312 A C 2.301 179.845 177.584 -0.067 0.000 1.181 312 A CA 1.658 53.651 52.037 -0.072 0.000 0.623 312 A CB -0.336 18.632 19.000 -0.054 0.000 0.818 312 A HN 0.310 nan 8.150 nan 0.000 0.443 313 K N -0.569 119.785 120.400 -0.077 0.000 2.097 313 K HA -0.166 4.154 4.320 0.000 0.000 0.206 313 K C 2.098 178.661 176.600 -0.060 0.000 1.049 313 K CA 1.486 57.736 56.287 -0.062 0.000 0.933 313 K CB -0.091 32.371 32.500 -0.063 0.000 0.717 313 K HN 0.712 nan 8.250 nan 0.000 0.442 314 E N 0.229 120.380 120.200 -0.082 0.000 2.072 314 E HA -0.150 4.200 4.350 0.000 0.000 0.191 314 E C 1.586 178.155 176.600 -0.051 0.000 0.985 314 E CA 1.412 57.770 56.400 -0.070 0.000 0.801 314 E CB 0.148 29.789 29.700 -0.098 0.000 0.750 314 E HN 0.145 nan 8.360 nan 0.000 0.452 315 T N 0.397 114.918 114.554 -0.055 0.000 2.788 315 T HA -0.128 4.222 4.350 0.000 0.000 0.268 315 T C 1.758 176.441 174.700 -0.029 0.000 1.044 315 T CA 1.254 63.331 62.100 -0.038 0.000 1.139 315 T CB -0.228 68.618 68.868 -0.038 0.000 0.867 315 T HN 0.323 nan 8.240 nan 0.000 0.454 316 A N 0.970 123.771 122.820 -0.031 0.000 2.066 316 A HA 0.386 4.706 4.320 0.000 0.000 0.218 316 A C 1.501 179.074 177.584 -0.019 0.000 1.157 316 A CA 0.984 53.007 52.037 -0.023 0.000 0.670 316 A CB -0.695 18.291 19.000 -0.024 0.000 0.804 316 A HN 0.506 nan 8.150 nan 0.000 0.453 317 G N 0.000 108.787 108.800 -0.021 0.000 5.446 317 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 317 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 317 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 317 G HN 0.000 nan 8.290 nan 0.000 0.925