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 3kxf_1_O DATA FIRST_RESID 3 DATA SEQUENCE GVTQTPKFQV LKTGQSMTLQ cAQDMNHNSM YWYRQDPGMG LRLIYYSASE DATA SEQUENCE GTTDKGEVPN GYNVSRLNKR EFSLRLESAA PSQTSVYFcA SPGLAGEYEQ DATA SEQUENCE YFGPGTRLTV TEDLKNVFPP EVAVFEPSEA EISHTQKATL VcLATGFYPD DATA SEQUENCE HVELSWWVNG KEVHSGVCTD PEPLKEQPAL NDSRYALSSR LRVSATFWQN DATA SEQUENCE PRNHFRcQVQ FYGLSENDEW TQDRAKPVTQ IVSAEAWGRA D 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.883 174.900 -0.028 0.000 0.946 3 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 4 V N 2.455 122.364 119.914 -0.009 0.000 2.347 4 V HA 0.689 4.809 4.120 0.000 0.000 0.280 4 V C 0.418 176.522 176.094 0.018 0.000 1.021 4 V CA 0.581 62.877 62.300 -0.006 0.000 0.847 4 V CB 0.679 32.494 31.823 -0.014 0.000 0.990 4 V HN 1.372 nan 8.190 nan 0.000 0.444 5 T N 3.709 118.272 114.554 0.016 0.000 2.913 5 T HA 0.572 4.922 4.350 0.000 0.000 0.287 5 T C -0.411 174.313 174.700 0.041 0.000 1.008 5 T CA -0.431 61.686 62.100 0.030 0.000 1.067 5 T CB 1.575 70.458 68.868 0.025 0.000 0.996 5 T HN 0.888 nan 8.240 nan 0.000 0.513 6 Q N 0.914 120.746 119.800 0.053 0.000 2.305 6 Q HA 0.565 4.905 4.340 0.000 0.000 0.271 6 Q C -1.377 174.653 176.000 0.050 0.000 1.046 6 Q CA -0.737 55.112 55.803 0.078 0.000 0.798 6 Q CB 1.959 30.763 28.738 0.111 0.000 1.286 6 Q HN 1.044 nan 8.270 nan 0.000 0.435 7 T N 0.896 115.488 114.554 0.062 0.000 2.916 7 T HA 0.672 5.022 4.350 0.000 0.000 0.305 7 T C -2.813 171.891 174.700 0.006 0.000 1.119 7 T CA -1.725 60.385 62.100 0.016 0.000 1.008 7 T CB 1.717 70.596 68.868 0.018 0.000 1.129 7 T HN 0.292 nan 8.240 nan 0.000 0.480 8 P HA 0.437 nan 4.420 nan 0.000 0.279 8 P C 0.544 177.748 177.300 -0.160 0.000 1.282 8 P CA -0.733 62.321 63.100 -0.077 0.000 0.788 8 P CB 0.931 32.586 31.700 -0.076 0.000 1.139 9 K N -1.119 119.143 120.400 -0.229 0.000 2.202 9 K HA 0.171 4.491 4.320 0.000 0.000 0.201 9 K C -0.242 175.811 176.600 -0.913 0.000 1.051 9 K CA 0.849 56.843 56.287 -0.489 0.000 0.977 9 K CB 0.125 32.393 32.500 -0.387 0.000 0.792 9 K HN 0.283 nan 8.250 nan 0.000 0.469 10 F N -0.302 119.387 119.950 -0.434 0.000 2.599 10 F HA 0.416 4.943 4.527 0.000 0.000 0.311 10 F C -0.635 174.977 175.800 -0.314 0.000 1.076 10 F CA -0.939 56.736 58.000 -0.542 0.000 0.937 10 F CB 2.232 40.730 39.000 -0.837 0.000 1.282 10 F HN -0.211 nan 8.300 nan 0.000 0.460 11 Q N 0.849 120.622 119.800 -0.045 0.000 2.418 11 Q HA 0.810 5.150 4.340 0.000 0.000 0.282 11 Q C -2.054 174.016 176.000 0.118 0.000 1.044 11 Q CA -0.721 55.093 55.803 0.018 0.000 0.813 11 Q CB 2.713 31.421 28.738 -0.049 0.000 1.428 11 Q HN 0.444 nan 8.270 nan 0.000 0.402 12 V N 3.237 123.203 119.914 0.086 0.000 2.588 12 V HA 0.651 4.771 4.120 0.000 0.000 0.304 12 V C -0.788 175.348 176.094 0.069 0.000 1.042 12 V CA -0.642 61.714 62.300 0.093 0.000 0.877 12 V CB 1.617 33.491 31.823 0.086 0.000 0.996 12 V HN 0.722 nan 8.190 nan 0.000 0.425 13 L N 3.636 124.904 121.223 0.075 0.000 2.408 13 L HA 0.588 4.928 4.340 0.000 0.000 0.268 13 L C -0.272 176.642 176.870 0.072 0.000 0.986 13 L CA -0.592 54.282 54.840 0.056 0.000 0.820 13 L CB 2.435 44.510 42.059 0.028 0.000 1.303 13 L HN 0.586 nan 8.230 nan 0.000 0.411 14 K N 1.426 121.861 120.400 0.059 0.000 2.172 14 K HA 0.332 4.652 4.320 0.000 0.000 0.276 14 K C -0.528 176.094 176.600 0.037 0.000 1.013 14 K CA -0.516 55.805 56.287 0.057 0.000 0.913 14 K CB 1.144 33.674 32.500 0.050 0.000 1.055 14 K HN 0.560 nan 8.250 nan 0.000 0.461 15 T N 2.222 116.799 114.554 0.038 0.000 2.849 15 T HA 0.067 4.417 4.350 0.000 0.000 0.289 15 T C 0.905 175.609 174.700 0.008 0.000 1.010 15 T CA 1.253 63.367 62.100 0.023 0.000 1.161 15 T CB 0.166 69.048 68.868 0.024 0.000 0.989 15 T HN 0.896 nan 8.240 nan 0.000 0.523 16 G N 2.640 111.437 108.800 -0.005 0.000 2.142 16 G HA2 -0.183 3.777 3.960 0.000 0.000 0.225 16 G HA3 -0.183 3.777 3.960 0.000 0.000 0.225 16 G C -0.196 174.695 174.900 -0.016 0.000 1.015 16 G CA -0.365 44.727 45.100 -0.014 0.000 0.716 16 G HN 0.725 nan 8.290 nan 0.000 0.508 17 Q N -0.120 119.669 119.800 -0.018 0.000 2.345 17 Q HA 0.613 4.953 4.340 0.000 0.000 0.268 17 Q C -0.231 175.746 176.000 -0.038 0.000 1.054 17 Q CA -0.581 55.210 55.803 -0.021 0.000 0.835 17 Q CB 1.910 30.644 28.738 -0.007 0.000 1.339 17 Q HN 0.257 nan 8.270 nan 0.000 0.447 18 S N 2.095 117.771 115.700 -0.041 0.000 2.584 18 S HA 0.565 5.035 4.470 0.000 0.000 0.273 18 S C -0.244 174.319 174.600 -0.062 0.000 1.311 18 S CA -0.320 57.846 58.200 -0.057 0.000 1.034 18 S CB 0.674 63.843 63.200 -0.052 0.000 0.939 18 S HN 0.510 nan 8.310 nan 0.000 0.513 19 M N 2.738 122.285 119.600 -0.088 0.000 2.373 19 M HA 0.265 4.745 4.480 0.000 0.000 0.290 19 M C -1.673 174.542 176.300 -0.143 0.000 1.143 19 M CA -0.241 54.998 55.300 -0.102 0.000 0.949 19 M CB 2.096 34.634 32.600 -0.103 0.000 1.756 19 M HN 0.710 nan 8.290 nan 0.000 0.494 20 T N 5.320 119.793 114.554 -0.136 0.000 2.809 20 T HA 0.679 5.029 4.350 0.000 0.000 0.284 20 T C -0.846 173.753 174.700 -0.170 0.000 0.992 20 T CA -0.476 61.525 62.100 -0.165 0.000 0.957 20 T CB 0.579 69.374 68.868 -0.122 0.000 0.942 20 T HN 0.629 nan 8.240 nan 0.000 0.439 21 L N 3.906 124.974 121.223 -0.259 0.000 2.418 21 L HA 0.592 4.932 4.340 0.000 0.000 0.265 21 L C 0.625 177.469 176.870 -0.043 0.000 1.143 21 L CA -0.795 53.923 54.840 -0.202 0.000 0.809 21 L CB 0.804 42.615 42.059 -0.413 0.000 1.124 21 L HN 0.442 nan 8.230 nan 0.000 0.456 22 Q N 1.120 120.980 119.800 0.101 0.000 2.356 22 Q HA 0.410 4.750 4.340 0.000 0.000 0.270 22 Q C -1.530 174.620 176.000 0.250 0.000 1.058 22 Q CA -0.375 55.526 55.803 0.162 0.000 0.802 22 Q CB 2.749 31.532 28.738 0.076 0.000 1.303 22 Q HN 0.767 nan 8.270 nan 0.000 0.444 23 c N 1.740 120.481 118.600 0.236 0.000 2.498 23 c HA 0.952 5.522 4.570 0.000 0.000 0.316 23 c C -0.975 173.158 174.090 0.072 0.000 1.209 23 c CA -0.142 56.251 56.329 0.106 0.000 1.518 23 c CB 0.701 43.153 42.510 -0.097 0.000 2.147 23 c HN 0.856 nan 8.230 nan 0.000 0.483 24 A N 5.290 128.130 122.820 0.033 0.000 2.449 24 A HA 0.831 5.151 4.320 0.000 0.000 0.302 24 A C -1.262 176.320 177.584 -0.003 0.000 1.048 24 A CA -0.284 51.769 52.037 0.025 0.000 0.708 24 A CB 1.623 20.640 19.000 0.028 0.000 1.274 24 A HN 0.925 nan 8.150 nan 0.000 0.410 25 Q N 2.093 121.883 119.800 -0.016 0.000 2.263 25 Q HA 0.273 4.613 4.340 0.000 0.000 0.266 25 Q C -1.530 174.433 176.000 -0.062 0.000 1.002 25 Q CA -0.390 55.378 55.803 -0.058 0.000 0.790 25 Q CB 1.974 30.660 28.738 -0.088 0.000 1.272 25 Q HN 0.790 nan 8.270 nan 0.000 0.435 26 D N 4.025 124.384 120.400 -0.069 0.000 2.388 26 D HA 0.122 4.762 4.640 0.000 0.000 0.221 26 D C 0.593 176.860 176.300 -0.055 0.000 1.133 26 D CA -0.040 53.934 54.000 -0.044 0.000 0.831 26 D CB 0.100 40.887 40.800 -0.022 0.000 0.962 26 D HN 0.571 nan 8.370 nan 0.000 0.502 27 M N -0.610 118.915 119.600 -0.126 0.000 2.356 27 M HA 0.147 4.627 4.480 0.000 0.000 0.262 27 M C 0.056 176.372 176.300 0.027 0.000 1.097 27 M CA -0.272 54.954 55.300 -0.125 0.000 0.991 27 M CB -0.025 32.317 32.600 -0.431 0.000 1.450 27 M HN -0.193 nan 8.290 nan 0.000 0.495 28 N N 1.329 120.044 118.700 0.024 0.000 2.741 28 N HA -0.203 4.537 4.740 0.000 0.000 0.251 28 N C -0.703 174.897 175.510 0.149 0.000 1.112 28 N CA 0.674 53.768 53.050 0.072 0.000 0.750 28 N CB -1.515 37.009 38.487 0.062 0.000 1.119 28 N HN 0.580 nan 8.380 nan 0.000 0.561 29 H N -0.368 118.683 119.070 -0.031 0.000 2.790 29 H HA 0.042 4.598 4.556 0.000 0.000 0.358 29 H C 1.105 176.394 175.328 -0.066 0.000 1.103 29 H CA 0.134 56.149 56.048 -0.056 0.000 1.426 29 H CB 0.654 30.370 29.762 -0.076 0.000 1.424 29 H HN 0.305 nan 8.280 nan 0.000 0.599 30 N N 0.377 119.086 118.700 0.014 0.000 2.250 30 N HA -0.064 4.676 4.740 0.000 0.000 0.181 30 N C -0.163 175.293 175.510 -0.090 0.000 1.017 30 N CA 0.601 53.625 53.050 -0.044 0.000 0.866 30 N CB 0.392 38.842 38.487 -0.061 0.000 0.985 30 N HN 0.222 nan 8.380 nan 0.000 0.429 31 S N 0.382 116.038 115.700 -0.073 0.000 2.508 31 S HA 0.524 4.994 4.470 0.000 0.000 0.284 31 S C -0.537 173.975 174.600 -0.146 0.000 1.192 31 S CA -0.416 57.689 58.200 -0.159 0.000 1.070 31 S CB 0.790 63.963 63.200 -0.045 0.000 1.004 31 S HN 0.074 nan 8.310 nan 0.000 0.493 32 M N 3.494 122.845 119.600 -0.415 0.000 2.326 32 M HA 0.463 4.943 4.480 0.000 0.000 0.292 32 M C -1.868 174.217 176.300 -0.358 0.000 1.081 32 M CA -0.548 54.600 55.300 -0.253 0.000 0.919 32 M CB 1.886 34.357 32.600 -0.215 0.000 1.634 32 M HN 0.541 nan 8.290 nan 0.000 0.451 33 Y N -0.067 120.285 120.300 0.087 0.000 2.485 33 Y HA 0.528 5.078 4.550 0.000 0.000 0.345 33 Y C -1.205 174.787 175.900 0.154 0.000 0.998 33 Y CA -0.876 57.339 58.100 0.192 0.000 1.059 33 Y CB 1.430 39.979 38.460 0.149 0.000 1.234 33 Y HN 0.644 nan 8.280 nan 0.000 0.461 34 W N 2.592 124.088 121.300 0.327 0.000 2.417 34 W HA 0.585 5.245 4.660 0.000 0.000 0.315 34 W C -1.350 175.129 176.519 -0.066 0.000 1.045 34 W CA -0.529 56.913 57.345 0.162 0.000 1.221 34 W CB 1.064 30.540 29.460 0.027 0.000 1.309 34 W HN 0.421 nan 8.180 nan 0.000 0.453 35 Y N 2.296 122.936 120.300 0.567 0.000 2.524 35 Y HA 0.558 5.108 4.550 0.000 0.000 0.344 35 Y C 0.161 176.196 175.900 0.224 0.000 1.012 35 Y CA -1.424 56.886 58.100 0.351 0.000 1.068 35 Y CB 1.877 40.535 38.460 0.330 0.000 1.249 35 Y HN 0.317 nan 8.280 nan 0.000 0.468 36 R N 1.472 122.096 120.500 0.206 0.000 2.599 36 R HA 0.554 4.894 4.340 0.000 0.000 0.295 36 R C -1.407 174.895 176.300 0.003 0.000 0.963 36 R CA -1.020 55.017 56.100 -0.105 0.000 0.883 36 R CB 2.043 32.136 30.300 -0.345 0.000 1.171 36 R HN 0.681 nan 8.270 nan 0.000 0.450 37 Q N 2.080 121.850 119.800 -0.050 0.000 2.282 37 Q HA 0.289 4.629 4.340 0.000 0.000 0.260 37 Q C -1.333 174.647 176.000 -0.033 0.000 0.964 37 Q CA -0.648 55.171 55.803 0.027 0.000 0.880 37 Q CB 1.764 30.593 28.738 0.151 0.000 1.286 37 Q HN 0.676 nan 8.270 nan 0.000 0.445 38 D N 3.921 124.323 120.400 0.003 0.000 2.756 38 D HA 0.311 4.951 4.640 0.000 0.000 0.226 38 D C -2.636 173.679 176.300 0.025 0.000 1.186 38 D CA -1.428 52.577 54.000 0.008 0.000 0.845 38 D CB 2.090 42.897 40.800 0.010 0.000 1.610 38 D HN 0.343 nan 8.370 nan 0.000 0.465 39 P HA 0.007 nan 4.420 nan 0.000 0.259 39 P C 1.043 178.360 177.300 0.029 0.000 1.163 39 P CA 0.918 64.039 63.100 0.035 0.000 0.760 39 P CB 0.234 31.960 31.700 0.043 0.000 0.762 40 G N 3.203 112.017 108.800 0.023 0.000 2.249 40 G HA2 -0.397 3.563 3.960 0.000 0.000 0.269 40 G HA3 -0.397 3.563 3.960 0.000 0.000 0.269 40 G C 0.961 175.871 174.900 0.017 0.000 0.979 40 G CA 0.819 45.930 45.100 0.018 0.000 0.644 40 G HN 0.490 nan 8.290 nan 0.000 0.546 41 M N 0.706 120.319 119.600 0.022 0.000 2.492 41 M HA 0.412 4.892 4.480 0.000 0.000 0.262 41 M C 1.865 178.180 176.300 0.025 0.000 1.090 41 M CA 1.835 57.150 55.300 0.025 0.000 1.110 41 M CB -0.565 32.053 32.600 0.030 0.000 1.407 41 M HN 1.748 nan 8.290 nan 0.000 0.470 42 G N 0.273 109.083 108.800 0.017 0.000 2.512 42 G HA2 -0.249 3.711 3.960 0.000 0.000 0.240 42 G HA3 -0.249 3.711 3.960 0.000 0.000 0.240 42 G C -0.683 174.231 174.900 0.023 0.000 1.246 42 G CA -0.232 44.872 45.100 0.007 0.000 0.919 42 G HN 0.338 nan 8.290 nan 0.000 0.577 43 L N 1.058 122.295 121.223 0.024 0.000 2.353 43 L HA 0.516 4.856 4.340 0.000 0.000 0.270 43 L C 0.430 177.423 176.870 0.205 0.000 1.003 43 L CA -0.580 54.306 54.840 0.076 0.000 0.862 43 L CB 1.317 43.332 42.059 -0.073 0.000 1.221 43 L HN 0.549 nan 8.230 nan 0.000 0.430 44 R N 2.700 123.345 120.500 0.242 0.000 2.407 44 R HA 0.447 4.787 4.340 0.000 0.000 0.303 44 R C -0.720 175.748 176.300 0.280 0.000 0.981 44 R CA -0.992 55.252 56.100 0.239 0.000 0.905 44 R CB 2.049 32.424 30.300 0.125 0.000 1.099 44 R HN 0.285 nan 8.270 nan 0.000 0.459 45 L N 3.725 125.048 121.223 0.167 0.000 2.410 45 L HA 0.134 4.474 4.340 0.000 0.000 0.273 45 L C 0.486 177.333 176.870 -0.037 0.000 1.152 45 L CA 0.701 55.457 54.840 -0.139 0.000 0.855 45 L CB 0.500 42.475 42.059 -0.140 0.000 1.129 45 L HN 0.736 nan 8.230 nan 0.000 0.463 46 I N 4.132 124.686 120.570 -0.027 0.000 2.685 46 I HA 0.075 4.245 4.170 0.000 0.000 0.251 46 I C -0.408 175.739 176.117 0.049 0.000 1.102 46 I CA 0.191 61.490 61.300 -0.002 0.000 1.442 46 I CB 0.206 38.116 38.000 -0.151 0.000 1.194 46 I HN 0.460 nan 8.210 nan 0.000 0.448 47 Y N -0.995 119.402 120.300 0.161 0.000 2.558 47 Y HA 0.380 4.930 4.550 0.000 0.000 0.333 47 Y C -0.988 175.205 175.900 0.488 0.000 1.125 47 Y CA -1.126 57.153 58.100 0.299 0.000 1.039 47 Y CB 1.934 40.562 38.460 0.281 0.000 1.331 47 Y HN 0.040 nan 8.280 nan 0.000 0.456 48 Y N -0.643 119.866 120.300 0.349 0.000 2.609 48 Y HA 0.836 5.386 4.550 0.000 0.000 0.342 48 Y C -1.247 174.469 175.900 -0.306 0.000 1.058 48 Y CA -1.201 56.883 58.100 -0.027 0.000 1.055 48 Y CB 2.119 40.416 38.460 -0.271 0.000 1.292 48 Y HN 0.414 nan 8.280 nan 0.000 0.476 49 S N 0.714 115.894 115.700 -0.867 0.000 2.605 49 S HA 0.668 5.138 4.470 0.000 0.000 0.308 49 S C 0.167 174.419 174.600 -0.579 0.000 1.113 49 S CA -0.039 57.651 58.200 -0.850 0.000 1.049 49 S CB 1.224 63.755 63.200 -1.115 0.000 1.001 49 S HN 1.148 nan 8.310 nan 0.000 0.480 50 A N 3.511 126.070 122.820 -0.435 0.000 1.975 50 A HA 0.455 4.775 4.320 0.000 0.000 0.215 50 A C 0.762 178.240 177.584 -0.176 0.000 1.170 50 A CA 0.914 52.823 52.037 -0.214 0.000 0.656 50 A CB -0.292 18.634 19.000 -0.124 0.000 0.821 50 A HN 1.413 nan 8.150 nan 0.000 0.449 51 S N -1.650 113.933 115.700 -0.195 0.000 2.587 51 S HA 0.393 4.863 4.470 0.000 0.000 0.269 51 S C -0.806 173.716 174.600 -0.131 0.000 1.154 51 S CA -0.675 57.444 58.200 -0.135 0.000 0.824 51 S CB 0.727 63.872 63.200 -0.091 0.000 1.118 51 S HN 0.342 nan 8.310 nan 0.000 0.462 52 E N 0.381 120.527 120.200 -0.090 0.000 2.765 52 E HA 0.305 4.655 4.350 0.000 0.000 0.256 52 E C 1.126 177.691 176.600 -0.059 0.000 0.935 52 E CA 1.364 57.726 56.400 -0.065 0.000 0.954 52 E CB -0.461 29.216 29.700 -0.039 0.000 0.908 52 E HN 1.688 nan 8.360 nan 0.000 0.500 53 G N 3.677 112.448 108.800 -0.049 0.000 2.298 53 G HA2 -0.230 3.730 3.960 0.000 0.000 0.287 53 G HA3 -0.230 3.730 3.960 0.000 0.000 0.287 53 G C -0.297 174.570 174.900 -0.056 0.000 1.075 53 G CA 0.401 45.478 45.100 -0.038 0.000 0.960 53 G HN 0.598 nan 8.290 nan 0.000 0.502 54 T N -0.452 114.049 114.554 -0.088 0.000 2.982 54 T HA 0.760 5.110 4.350 0.000 0.000 0.321 54 T C -0.219 174.387 174.700 -0.157 0.000 1.229 54 T CA 0.008 62.038 62.100 -0.116 0.000 1.044 54 T CB 2.391 71.172 68.868 -0.146 0.000 1.184 54 T HN 1.291 nan 8.240 nan 0.000 0.477 55 T N -0.376 114.108 114.554 -0.117 0.000 2.933 55 T HA 0.775 5.125 4.350 0.000 0.000 0.305 55 T C -1.957 172.699 174.700 -0.073 0.000 1.092 55 T CA -0.839 61.221 62.100 -0.067 0.000 1.008 55 T CB 2.333 71.254 68.868 0.088 0.000 1.102 55 T HN 0.458 nan 8.240 nan 0.000 0.469 56 D N 1.248 121.575 120.400 -0.120 0.000 2.756 56 D HA 0.327 4.967 4.640 0.000 0.000 0.226 56 D C -0.571 175.732 176.300 0.006 0.000 1.186 56 D CA -0.704 53.228 54.000 -0.113 0.000 0.845 56 D CB 2.632 43.201 40.800 -0.385 0.000 1.610 56 D HN 0.538 nan 8.370 nan 0.000 0.465 57 K N 0.459 120.786 120.400 -0.122 0.000 2.295 57 K HA 0.475 4.795 4.320 0.000 0.000 0.270 57 K C 0.645 177.166 176.600 -0.133 0.000 1.011 57 K CA -0.359 55.644 56.287 -0.473 0.000 0.953 57 K CB 1.029 33.327 32.500 -0.336 0.000 0.956 57 K HN 0.412 nan 8.250 nan 0.000 0.477 58 G N 1.015 109.706 108.800 -0.183 0.000 2.782 58 G HA2 0.039 3.999 3.960 0.000 0.000 0.201 58 G HA3 0.039 3.999 3.960 0.000 0.000 0.201 58 G C 0.126 175.007 174.900 -0.031 0.000 1.374 58 G CA -0.306 44.789 45.100 -0.009 0.000 1.039 58 G HN 0.552 nan 8.290 nan 0.000 0.576 59 E N -1.311 118.889 120.200 0.000 0.000 2.418 59 E HA 0.080 4.430 4.350 0.000 0.000 0.197 59 E C 0.703 177.318 176.600 0.026 0.000 1.026 59 E CA 0.557 56.968 56.400 0.018 0.000 0.862 59 E CB 0.284 30.007 29.700 0.039 0.000 0.799 59 E HN 0.403 nan 8.360 nan 0.000 0.518 60 V N -2.647 117.283 119.914 0.025 0.000 2.763 60 V HA 0.302 4.422 4.120 0.000 0.000 0.257 60 V C -2.545 173.622 176.094 0.121 0.000 0.906 60 V CA -1.146 61.199 62.300 0.074 0.000 0.894 60 V CB 1.582 33.471 31.823 0.110 0.000 1.052 60 V HN -0.116 nan 8.190 nan 0.000 0.491 61 P HA 0.112 nan 4.420 nan 0.000 0.257 61 P C 0.296 177.803 177.300 0.345 0.000 1.241 61 P CA 0.098 63.266 63.100 0.114 0.000 0.816 61 P CB 0.190 31.737 31.700 -0.255 0.000 1.150 62 N N 1.362 120.193 118.700 0.218 0.000 2.411 62 N HA 0.172 4.912 4.740 0.000 0.000 0.265 62 N C 0.992 176.475 175.510 -0.046 0.000 1.266 62 N CA 0.944 54.056 53.050 0.105 0.000 0.889 62 N CB -0.176 38.346 38.487 0.059 0.000 1.069 62 N HN 0.117 nan 8.380 nan 0.000 0.476 63 G N 2.014 110.746 108.800 -0.112 0.000 2.132 63 G HA2 -0.269 3.691 3.960 0.000 0.000 0.234 63 G HA3 -0.269 3.691 3.960 0.000 0.000 0.234 63 G C -0.779 173.813 174.900 -0.512 0.000 0.989 63 G CA -0.177 44.723 45.100 -0.333 0.000 0.676 63 G HN 0.627 nan 8.290 nan 0.000 0.522 64 Y N -0.543 119.806 120.300 0.081 0.000 2.477 64 Y HA 0.638 5.188 4.550 0.000 0.000 0.347 64 Y C 0.174 176.047 175.900 -0.045 0.000 0.981 64 Y CA -1.169 56.952 58.100 0.035 0.000 1.033 64 Y CB 2.181 40.737 38.460 0.160 0.000 1.245 64 Y HN 0.159 nan 8.280 nan 0.000 0.455 65 N N 0.496 119.143 118.700 -0.088 0.000 2.284 65 N HA 0.755 5.496 4.740 0.000 0.000 0.289 65 N C -1.787 173.455 175.510 -0.447 0.000 1.179 65 N CA -0.870 51.988 53.050 -0.319 0.000 0.774 65 N CB 2.644 41.035 38.487 -0.161 0.000 1.548 65 N HN 0.351 nan 8.380 nan 0.000 0.473 66 V N -2.000 117.611 119.914 -0.505 0.000 2.841 66 V HA 0.774 4.894 4.120 0.000 0.000 0.310 66 V C -0.636 175.395 176.094 -0.106 0.000 1.090 66 V CA -0.648 61.443 62.300 -0.348 0.000 0.930 66 V CB 1.878 33.507 31.823 -0.324 0.000 1.014 66 V HN 0.551 nan 8.190 nan 0.000 0.425 67 S N 2.221 117.906 115.700 -0.024 0.000 2.566 67 S HA 0.541 5.011 4.470 0.000 0.000 0.324 67 S C -0.155 174.576 174.600 0.217 0.000 1.081 67 S CA -0.554 57.686 58.200 0.067 0.000 1.105 67 S CB 0.886 64.097 63.200 0.018 0.000 0.981 67 S HN 0.838 nan 8.310 nan 0.000 0.464 68 R N 4.454 125.101 120.500 0.244 0.000 2.891 68 R HA 0.322 4.662 4.340 0.000 0.000 0.248 68 R C 0.795 177.147 176.300 0.086 0.000 1.439 68 R CA -0.164 56.055 56.100 0.198 0.000 1.288 68 R CB -1.070 29.248 30.300 0.031 0.000 1.212 68 R HN 0.672 nan 8.270 nan 0.000 0.605 69 L N 1.528 122.804 121.223 0.088 0.000 1.956 69 L HA -0.173 4.167 4.340 0.000 0.000 0.216 69 L C 0.747 177.635 176.870 0.030 0.000 1.073 69 L CA 1.823 56.691 54.840 0.048 0.000 0.762 69 L CB -0.625 41.462 42.059 0.047 0.000 0.889 69 L HN 0.650 nan 8.230 nan 0.000 0.433 70 N N -3.115 115.604 118.700 0.033 0.000 3.283 70 N HA 0.232 4.972 4.740 0.000 0.000 0.338 70 N C 0.135 175.651 175.510 0.010 0.000 1.517 70 N CA -0.902 52.157 53.050 0.015 0.000 0.733 70 N CB 0.573 39.069 38.487 0.015 0.000 1.797 70 N HN -0.225 nan 8.380 nan 0.000 0.637 71 K N -0.258 120.142 120.400 0.000 0.000 2.097 71 K HA 0.003 4.323 4.320 0.000 0.000 0.206 71 K C 1.672 178.273 176.600 0.001 0.000 1.049 71 K CA 1.123 57.405 56.287 -0.008 0.000 0.933 71 K CB -0.141 32.355 32.500 -0.005 0.000 0.717 71 K HN 0.406 nan 8.250 nan 0.000 0.442 72 R N 0.768 121.276 120.500 0.013 0.000 2.073 72 R HA -0.032 4.308 4.340 0.000 0.000 0.229 72 R C 0.198 176.524 176.300 0.043 0.000 1.120 72 R CA 0.940 57.051 56.100 0.018 0.000 0.967 72 R CB 0.235 30.545 30.300 0.018 0.000 0.862 72 R HN 0.229 nan 8.270 nan 0.000 0.436 73 E N -0.154 120.086 120.200 0.067 0.000 2.171 73 E HA 0.203 4.553 4.350 0.000 0.000 0.271 73 E C -1.558 175.171 176.600 0.215 0.000 0.916 73 E CA -0.510 55.959 56.400 0.115 0.000 0.774 73 E CB 1.806 31.559 29.700 0.087 0.000 1.128 73 E HN -0.079 nan 8.360 nan 0.000 0.403 74 F N 2.234 122.215 119.950 0.052 0.000 2.771 74 F HA 0.325 4.852 4.527 0.000 0.000 0.365 74 F C -0.918 175.063 175.800 0.301 0.000 1.169 74 F CA -0.820 57.241 58.000 0.102 0.000 1.093 74 F CB 1.129 40.139 39.000 0.017 0.000 1.363 74 F HN 0.214 nan 8.300 nan 0.000 0.496 75 S N 5.107 120.850 115.700 0.073 0.000 2.554 75 S HA 0.664 5.134 4.470 0.000 0.000 0.278 75 S C -1.123 173.312 174.600 -0.276 0.000 1.242 75 S CA -0.442 57.752 58.200 -0.011 0.000 1.051 75 S CB 1.257 64.441 63.200 -0.026 0.000 0.986 75 S HN 0.588 nan 8.310 nan 0.000 0.502 76 L N 3.856 124.806 121.223 -0.456 0.000 2.313 76 L HA 0.596 4.936 4.340 0.000 0.000 0.283 76 L C -0.248 176.345 176.870 -0.462 0.000 1.013 76 L CA -0.220 54.169 54.840 -0.751 0.000 0.816 76 L CB 1.273 42.377 42.059 -1.591 0.000 1.236 76 L HN 0.592 nan 8.230 nan 0.000 0.419 77 R N 3.696 124.012 120.500 -0.307 0.000 2.589 77 R HA 0.707 5.047 4.340 0.000 0.000 0.293 77 R C -1.499 174.729 176.300 -0.119 0.000 0.963 77 R CA -0.761 55.222 56.100 -0.195 0.000 0.905 77 R CB 1.172 31.380 30.300 -0.154 0.000 1.144 77 R HN 0.594 nan 8.270 nan 0.000 0.459 78 L N 4.183 125.324 121.223 -0.136 0.000 2.313 78 L HA 0.242 4.582 4.340 0.000 0.000 0.273 78 L C 1.080 177.874 176.870 -0.127 0.000 1.028 78 L CA -0.111 54.640 54.840 -0.147 0.000 0.871 78 L CB 1.467 43.428 42.059 -0.163 0.000 1.242 78 L HN 0.656 nan 8.230 nan 0.000 0.434 79 E N 0.523 120.652 120.200 -0.118 0.000 2.049 79 E HA -0.132 4.218 4.350 0.000 0.000 0.198 79 E C 0.323 176.877 176.600 -0.077 0.000 1.007 79 E CA 1.009 57.357 56.400 -0.086 0.000 0.809 79 E CB 0.212 29.868 29.700 -0.073 0.000 0.749 79 E HN 0.412 nan 8.360 nan 0.000 0.450 80 S N -0.870 114.778 115.700 -0.088 0.000 2.737 80 S HA 0.529 4.999 4.470 0.000 0.000 0.269 80 S C -0.849 173.704 174.600 -0.078 0.000 1.150 80 S CA -0.214 57.945 58.200 -0.067 0.000 1.077 80 S CB 0.935 64.105 63.200 -0.051 0.000 1.075 80 S HN 0.282 nan 8.310 nan 0.000 0.476 81 A N 3.238 126.019 122.820 -0.065 0.000 2.406 81 A HA 0.834 5.154 4.320 0.000 0.000 0.243 81 A C 0.387 177.951 177.584 -0.034 0.000 1.082 81 A CA 0.153 52.154 52.037 -0.059 0.000 0.786 81 A CB 0.300 19.278 19.000 -0.037 0.000 1.029 81 A HN 1.489 nan 8.150 nan 0.000 0.495 82 A N 1.843 124.650 122.820 -0.022 0.000 2.547 82 A HA 0.714 5.035 4.320 0.000 0.000 0.297 82 A C -2.112 175.492 177.584 0.033 0.000 1.056 82 A CA -1.120 50.918 52.037 0.002 0.000 0.688 82 A CB 0.939 19.929 19.000 -0.015 0.000 1.282 82 A HN 0.474 nan 8.150 nan 0.000 0.400 83 P HA -0.245 nan 4.420 nan 0.000 0.217 83 P C 1.471 178.823 177.300 0.087 0.000 1.148 83 P CA 2.298 65.445 63.100 0.080 0.000 0.834 83 P CB -0.076 31.671 31.700 0.077 0.000 0.783 84 S N -1.098 114.643 115.700 0.069 0.000 2.537 84 S HA -0.140 4.330 4.470 0.000 0.000 0.240 84 S C 1.687 176.350 174.600 0.105 0.000 0.981 84 S CA 0.687 58.932 58.200 0.076 0.000 0.948 84 S CB -0.970 62.263 63.200 0.056 0.000 0.759 84 S HN 0.316 nan 8.310 nan 0.000 0.531 85 Q N 0.719 120.591 119.800 0.121 0.000 2.319 85 Q HA 0.146 4.486 4.340 0.000 0.000 0.202 85 Q C -0.346 175.814 176.000 0.267 0.000 0.896 85 Q CA -0.004 55.930 55.803 0.218 0.000 0.942 85 Q CB 0.263 29.099 28.738 0.164 0.000 1.083 85 Q HN 0.403 nan 8.270 nan 0.000 0.510 86 T N 1.234 115.897 114.554 0.182 0.000 2.759 86 T HA 0.167 4.517 4.350 0.000 0.000 0.273 86 T C -0.195 174.595 174.700 0.149 0.000 0.938 86 T CA 0.335 62.542 62.100 0.179 0.000 1.197 86 T CB 0.146 69.104 68.868 0.149 0.000 0.887 86 T HN 0.042 nan 8.240 nan 0.000 0.540 87 S N 2.365 118.170 115.700 0.175 0.000 2.672 87 S HA 0.601 5.072 4.470 0.000 0.000 0.271 87 S C -1.356 173.203 174.600 -0.068 0.000 1.171 87 S CA -0.723 57.459 58.200 -0.029 0.000 0.817 87 S CB 1.263 64.297 63.200 -0.276 0.000 1.150 87 S HN 0.308 nan 8.310 nan 0.000 0.478 88 V N 2.880 122.638 119.914 -0.259 0.000 2.370 88 V HA 0.495 4.615 4.120 0.000 0.000 0.283 88 V C -1.509 174.281 176.094 -0.508 0.000 1.023 88 V CA -0.344 61.769 62.300 -0.312 0.000 0.857 88 V CB 0.692 32.324 31.823 -0.320 0.000 0.985 88 V HN 0.764 nan 8.190 nan 0.000 0.443 89 Y N 4.957 125.051 120.300 -0.343 0.000 2.331 89 Y HA 0.625 5.175 4.550 0.000 0.000 0.338 89 Y C -0.334 175.514 175.900 -0.087 0.000 0.976 89 Y CA -0.772 57.256 58.100 -0.119 0.000 1.137 89 Y CB 1.195 39.601 38.460 -0.090 0.000 1.172 89 Y HN 0.487 nan 8.280 nan 0.000 0.478 90 F N 2.144 122.369 119.950 0.458 0.000 2.467 90 F HA 0.433 4.960 4.527 0.000 0.000 0.336 90 F C -0.005 176.037 175.800 0.403 0.000 1.123 90 F CA -1.239 56.986 58.000 0.375 0.000 0.964 90 F CB 1.100 40.225 39.000 0.208 0.000 1.136 90 F HN 0.426 nan 8.300 nan 0.000 0.447 91 c N 3.647 122.387 118.600 0.232 0.000 2.388 91 c HA 0.905 5.476 4.570 0.000 0.000 0.362 91 c C -0.004 174.139 174.090 0.088 0.000 1.266 91 c CA -0.216 55.915 56.329 -0.330 0.000 2.028 91 c CB -0.846 41.122 42.510 -0.903 0.000 2.440 91 c HN 0.910 nan 8.230 nan 0.000 0.547 92 A N 3.833 126.718 122.820 0.108 0.000 2.386 92 A HA 0.785 5.105 4.320 0.000 0.000 0.311 92 A C -0.394 177.218 177.584 0.047 0.000 1.068 92 A CA -0.267 51.751 52.037 -0.031 0.000 0.743 92 A CB 1.545 20.538 19.000 -0.011 0.000 1.258 92 A HN 1.108 nan 8.150 nan 0.000 0.429 93 S N 2.990 118.634 115.700 -0.093 0.000 2.386 93 S HA 0.491 4.961 4.470 0.000 0.000 0.152 93 S C -3.043 171.467 174.600 -0.151 0.000 1.511 93 S CA -0.979 57.238 58.200 0.028 0.000 1.246 93 S CB 0.691 63.907 63.200 0.027 0.000 1.338 93 S HN 0.554 nan 8.310 nan 0.000 0.409 94 P HA 0.450 nan 4.420 nan 0.000 0.275 94 P C 0.360 177.121 177.300 -0.899 0.000 1.228 94 P CA 0.101 62.706 63.100 -0.824 0.000 0.786 94 P CB 1.328 32.728 31.700 -0.499 0.000 0.927 95 G N 0.943 108.889 108.800 -1.424 0.000 3.252 95 G HA2 0.473 4.433 3.960 0.000 0.000 0.181 95 G HA3 0.473 4.433 3.960 0.000 0.000 0.181 95 G C 0.215 174.931 174.900 -0.307 0.000 1.187 95 G CA -0.670 43.995 45.100 -0.725 0.000 0.886 95 G HN 0.394 nan 8.290 nan 0.000 0.615 96 L N 0.058 121.233 121.223 -0.080 0.000 2.701 96 L HA 0.392 4.732 4.340 0.000 0.000 0.238 96 L C 1.455 178.334 176.870 0.015 0.000 1.106 96 L CA 0.371 55.199 54.840 -0.020 0.000 0.898 96 L CB 0.899 42.931 42.059 -0.045 0.000 1.188 96 L HN 0.435 nan 8.230 nan 0.000 0.508 97 A N 0.308 123.155 122.820 0.045 0.000 3.232 97 A HA 0.531 4.851 4.320 0.000 0.000 0.312 97 A C 1.391 178.718 177.584 -0.428 0.000 1.185 97 A CA 0.086 51.965 52.037 -0.262 0.000 1.011 97 A CB -0.287 18.511 19.000 -0.336 0.000 1.096 97 A HN 0.266 nan 8.150 nan 0.000 0.543 98 G N 0.225 108.885 108.800 -0.233 0.000 2.443 98 G HA2 -0.137 3.823 3.960 0.000 0.000 0.219 98 G HA3 -0.137 3.823 3.960 0.000 0.000 0.219 98 G C 0.980 175.623 174.900 -0.428 0.000 1.131 98 G CA 1.022 45.883 45.100 -0.397 0.000 0.775 98 G HN 0.641 nan 8.290 nan 0.000 0.547 99 E N -0.349 119.615 120.200 -0.393 0.000 2.265 99 E HA -0.115 4.235 4.350 0.000 0.000 0.196 99 E C 1.159 177.686 176.600 -0.122 0.000 0.996 99 E CA 1.186 57.456 56.400 -0.217 0.000 0.832 99 E CB -0.313 29.337 29.700 -0.084 0.000 0.756 99 E HN 0.899 nan 8.360 nan 0.000 0.491 100 Y N -2.045 118.191 120.300 -0.108 0.000 2.779 100 Y HA 0.515 5.065 4.550 0.000 0.000 0.251 100 Y C -0.615 175.210 175.900 -0.125 0.000 1.145 100 Y CA -0.785 57.258 58.100 -0.094 0.000 1.201 100 Y CB 0.005 38.435 38.460 -0.050 0.000 1.281 100 Y HN -0.256 nan 8.280 nan 0.000 0.563 101 E N 1.486 121.518 120.200 -0.280 0.000 2.275 101 E HA 0.264 4.614 4.350 0.000 0.000 0.270 101 E C -1.528 174.718 176.600 -0.591 0.000 0.882 101 E CA -1.191 55.026 56.400 -0.306 0.000 0.758 101 E CB 2.338 31.915 29.700 -0.206 0.000 1.195 101 E HN 0.117 nan 8.360 nan 0.000 0.419 102 Q N 1.988 121.594 119.800 -0.324 0.000 2.295 102 Q HA 0.132 4.472 4.340 0.000 0.000 0.259 102 Q C -0.952 174.939 176.000 -0.181 0.000 0.976 102 Q CA 0.455 56.099 55.803 -0.265 0.000 0.923 102 Q CB 0.423 29.108 28.738 -0.088 0.000 1.185 102 Q HN 0.683 nan 8.270 nan 0.000 0.410 103 Y N 3.176 123.401 120.300 -0.125 0.000 2.458 103 Y HA 0.293 4.843 4.550 0.000 0.000 0.256 103 Y C -0.458 175.138 175.900 -0.506 0.000 1.159 103 Y CA -0.612 57.310 58.100 -0.297 0.000 1.261 103 Y CB 0.702 38.936 38.460 -0.377 0.000 1.119 103 Y HN 0.443 nan 8.280 nan 0.000 0.524 104 F N -0.081 119.899 119.950 0.049 0.000 2.540 104 F HA 0.556 5.083 4.527 0.000 0.000 0.317 104 F C 0.776 176.595 175.800 0.033 0.000 1.104 104 F CA -1.356 56.651 58.000 0.011 0.000 0.913 104 F CB 1.377 40.313 39.000 -0.108 0.000 1.170 104 F HN -0.147 nan 8.300 nan 0.000 0.450 105 G N 2.715 111.682 108.800 0.278 0.000 2.544 105 G HA2 0.243 4.203 3.960 0.000 0.000 0.242 105 G HA3 0.243 4.203 3.960 0.000 0.000 0.242 105 G C -1.658 173.410 174.900 0.280 0.000 1.247 105 G CA -1.029 44.197 45.100 0.211 0.000 0.840 105 G HN 0.437 nan 8.290 nan 0.000 0.578 106 P HA -0.073 nan 4.420 nan 0.000 0.217 106 P C 0.986 178.428 177.300 0.237 0.000 1.151 106 P CA 1.908 65.103 63.100 0.158 0.000 0.849 106 P CB -0.114 31.616 31.700 0.050 0.000 0.787 107 G N -1.041 107.845 108.800 0.143 0.000 2.911 107 G HA2 0.071 4.031 3.960 0.000 0.000 0.686 107 G HA3 0.071 4.031 3.960 0.000 0.000 0.686 107 G C -0.410 174.297 174.900 -0.321 0.000 1.136 107 G CA -0.375 44.630 45.100 -0.160 0.000 0.764 107 G HN 0.424 nan 8.290 nan 0.000 0.626 108 T N 0.787 115.160 114.554 -0.301 0.000 2.795 108 T HA 0.679 5.029 4.350 0.000 0.000 0.282 108 T C 0.402 174.890 174.700 -0.353 0.000 0.980 108 T CA -0.684 61.201 62.100 -0.359 0.000 1.012 108 T CB 1.301 70.035 68.868 -0.223 0.000 0.936 108 T HN 0.641 nan 8.240 nan 0.000 0.457 109 R N 3.594 123.766 120.500 -0.546 0.000 2.216 109 R HA 0.417 4.757 4.340 0.000 0.000 0.332 109 R C -0.887 175.246 176.300 -0.277 0.000 1.056 109 R CA -0.475 55.402 56.100 -0.371 0.000 0.901 109 R CB 0.740 30.789 30.300 -0.417 0.000 1.039 109 R HN 0.686 nan 8.270 nan 0.000 0.456 110 L N 2.586 123.827 121.223 0.029 0.000 2.356 110 L HA 0.410 4.750 4.340 0.000 0.000 0.277 110 L C -0.827 176.183 176.870 0.233 0.000 0.996 110 L CA -0.215 54.699 54.840 0.122 0.000 0.822 110 L CB 2.277 44.377 42.059 0.067 0.000 1.256 110 L HN 0.468 nan 8.230 nan 0.000 0.413 111 T N 3.743 118.450 114.554 0.255 0.000 2.812 111 T HA 0.478 4.828 4.350 0.000 0.000 0.282 111 T C -0.729 174.046 174.700 0.125 0.000 0.990 111 T CA -0.373 61.819 62.100 0.153 0.000 0.960 111 T CB 1.771 70.628 68.868 -0.018 0.000 0.948 111 T HN 0.212 nan 8.240 nan 0.000 0.438 112 V N 3.400 123.393 119.914 0.131 0.000 2.347 112 V HA 0.617 4.737 4.120 0.000 0.000 0.280 112 V C 0.433 176.621 176.094 0.157 0.000 1.021 112 V CA -0.479 61.892 62.300 0.119 0.000 0.847 112 V CB 1.497 33.373 31.823 0.087 0.000 0.990 112 V HN 0.955 nan 8.190 nan 0.000 0.444 113 T N 2.377 117.035 114.554 0.172 0.000 2.887 113 T HA 0.333 4.683 4.350 0.000 0.000 0.288 113 T C 0.791 175.562 174.700 0.118 0.000 1.021 113 T CA -0.358 61.863 62.100 0.202 0.000 1.000 113 T CB 2.033 71.115 68.868 0.356 0.000 1.034 113 T HN 0.863 nan 8.240 nan 0.000 0.467 114 E N 1.820 122.068 120.200 0.081 0.000 2.028 114 E HA -0.058 4.292 4.350 0.000 0.000 0.191 114 E C -0.179 176.446 176.600 0.040 0.000 0.988 114 E CA 0.897 57.325 56.400 0.047 0.000 0.799 114 E CB 0.159 29.876 29.700 0.027 0.000 0.755 114 E HN 0.625 nan 8.360 nan 0.000 0.447 115 D N -0.704 119.717 120.400 0.035 0.000 2.233 115 D HA 0.154 4.794 4.640 0.000 0.000 0.240 115 D C 0.537 176.876 176.300 0.064 0.000 1.074 115 D CA -0.154 53.863 54.000 0.028 0.000 0.838 115 D CB 1.371 42.171 40.800 -0.000 0.000 1.124 115 D HN 0.056 nan 8.370 nan 0.000 0.475 116 L N 2.890 124.164 121.223 0.085 0.000 2.395 116 L HA 0.051 4.391 4.340 0.000 0.000 0.218 116 L C 1.803 178.795 176.870 0.204 0.000 1.130 116 L CA 0.566 55.497 54.840 0.152 0.000 0.826 116 L CB -0.026 42.136 42.059 0.171 0.000 0.941 116 L HN 0.387 nan 8.230 nan 0.000 0.451 117 K N 0.374 120.846 120.400 0.119 0.000 2.665 117 K HA 0.023 4.343 4.320 0.000 0.000 0.214 117 K C 0.766 177.293 176.600 -0.123 0.000 1.032 117 K CA -0.015 56.326 56.287 0.089 0.000 1.198 117 K CB -0.121 32.374 32.500 -0.008 0.000 0.941 117 K HN 0.437 nan 8.250 nan 0.000 0.491 118 N N -0.787 117.851 118.700 -0.104 0.000 2.388 118 N HA -0.003 4.737 4.740 0.000 0.000 0.176 118 N C -0.420 174.984 175.510 -0.176 0.000 1.062 118 N CA -0.138 52.808 53.050 -0.173 0.000 0.895 118 N CB 0.774 39.133 38.487 -0.213 0.000 1.018 118 N HN -0.095 nan 8.380 nan 0.000 0.456 119 V N 2.760 122.632 119.914 -0.070 0.000 2.421 119 V HA 0.089 4.209 4.120 0.000 0.000 0.271 119 V C -0.685 175.252 176.094 -0.261 0.000 1.031 119 V CA 0.503 62.861 62.300 0.097 0.000 1.032 119 V CB -0.752 31.172 31.823 0.168 0.000 1.009 119 V HN 0.047 nan 8.190 nan 0.000 0.477 120 F N 7.008 127.087 119.950 0.215 0.000 2.508 120 F HA 0.601 5.128 4.527 0.000 0.000 0.325 120 F C -1.936 173.701 175.800 -0.272 0.000 1.090 120 F CA -2.745 55.253 58.000 -0.005 0.000 0.945 120 F CB 2.045 41.065 39.000 0.032 0.000 1.156 120 F HN 0.294 nan 8.300 nan 0.000 0.463 121 P HA 0.254 nan 4.420 nan 0.000 0.274 121 P C -2.789 174.295 177.300 -0.360 0.000 1.256 121 P CA -1.632 60.802 63.100 -1.109 0.000 0.795 121 P CB 0.348 31.562 31.700 -0.809 0.000 1.038 122 P HA 0.300 nan 4.420 nan 0.000 0.278 122 P C -0.530 176.763 177.300 -0.011 0.000 1.258 122 P CA -0.270 62.857 63.100 0.045 0.000 0.811 122 P CB 0.602 32.312 31.700 0.017 0.000 1.063 123 E N 0.403 120.635 120.200 0.053 0.000 2.042 123 E HA 0.243 4.593 4.350 0.000 0.000 0.260 123 E C -0.740 175.881 176.600 0.036 0.000 0.975 123 E CA -0.587 55.825 56.400 0.021 0.000 0.799 123 E CB 0.546 30.259 29.700 0.023 0.000 1.131 123 E HN 0.151 nan 8.360 nan 0.000 0.423 124 V N 2.590 122.502 119.914 -0.002 0.000 2.470 124 V HA 0.354 4.474 4.120 0.000 0.000 0.276 124 V C 0.227 176.321 176.094 0.001 0.000 1.040 124 V CA -0.160 62.133 62.300 -0.011 0.000 1.008 124 V CB 0.840 32.624 31.823 -0.065 0.000 0.990 124 V HN 0.602 nan 8.190 nan 0.000 0.477 125 A N 5.206 128.053 122.820 0.046 0.000 2.381 125 A HA 0.771 5.091 4.320 0.000 0.000 0.299 125 A C -0.907 176.751 177.584 0.124 0.000 1.049 125 A CA -0.497 51.570 52.037 0.049 0.000 0.715 125 A CB 1.711 20.750 19.000 0.065 0.000 1.222 125 A HN 0.556 nan 8.150 nan 0.000 0.428 126 V N 2.656 122.602 119.914 0.053 0.000 2.439 126 V HA 0.469 4.589 4.120 0.000 0.000 0.282 126 V C -0.858 175.286 176.094 0.084 0.000 1.039 126 V CA -0.107 62.289 62.300 0.160 0.000 0.913 126 V CB 0.907 32.822 31.823 0.153 0.000 0.983 126 V HN 0.691 nan 8.190 nan 0.000 0.460 127 F N 2.465 122.461 119.950 0.078 0.000 2.427 127 F HA 0.437 4.964 4.527 0.000 0.000 0.346 127 F C 0.775 176.568 175.800 -0.011 0.000 1.120 127 F CA -0.721 57.302 58.000 0.038 0.000 1.033 127 F CB 1.162 40.172 39.000 0.016 0.000 1.126 127 F HN 0.474 nan 8.300 nan 0.000 0.462 128 E N 4.890 125.154 120.200 0.106 0.000 2.354 128 E HA 0.184 4.534 4.350 0.000 0.000 0.269 128 E C -2.018 174.493 176.600 -0.148 0.000 1.036 128 E CA -1.741 54.632 56.400 -0.046 0.000 0.876 128 E CB 0.316 30.110 29.700 0.157 0.000 1.009 128 E HN 0.270 nan 8.360 nan 0.000 0.416 129 P HA -0.107 nan 4.420 nan 0.000 0.269 129 P C -0.215 176.973 177.300 -0.188 0.000 1.205 129 P CA 0.023 62.894 63.100 -0.380 0.000 0.780 129 P CB 0.437 31.730 31.700 -0.678 0.000 0.858 130 S N 0.287 115.913 115.700 -0.124 0.000 2.600 130 S HA 0.057 4.527 4.470 0.000 0.000 0.265 130 S C 1.082 175.667 174.600 -0.025 0.000 1.325 130 S CA -0.068 58.102 58.200 -0.050 0.000 1.002 130 S CB 0.443 63.616 63.200 -0.046 0.000 0.921 130 S HN 0.496 nan 8.310 nan 0.000 0.554 131 E N 0.863 121.071 120.200 0.013 0.000 2.371 131 E HA 0.216 4.566 4.350 0.000 0.000 0.194 131 E C 1.595 178.213 176.600 0.030 0.000 1.012 131 E CA 0.717 57.140 56.400 0.038 0.000 0.860 131 E CB -0.435 29.296 29.700 0.051 0.000 0.811 131 E HN 0.659 nan 8.360 nan 0.000 0.502 132 A N 1.506 124.332 122.820 0.009 0.000 1.861 132 A HA -0.103 4.218 4.320 0.000 0.000 0.212 132 A C 2.229 179.826 177.584 0.022 0.000 1.199 132 A CA 1.079 53.120 52.037 0.007 0.000 0.613 132 A CB -0.515 18.466 19.000 -0.032 0.000 0.846 132 A HN 0.260 nan 8.150 nan 0.000 0.446 133 E N 0.088 120.281 120.200 -0.012 0.000 2.097 133 E HA -0.219 4.131 4.350 0.000 0.000 0.196 133 E C 1.879 178.495 176.600 0.027 0.000 1.000 133 E CA 1.542 57.940 56.400 -0.005 0.000 0.804 133 E CB -0.241 29.424 29.700 -0.059 0.000 0.740 133 E HN 0.660 nan 8.360 nan 0.000 0.454 134 I N 0.971 121.549 120.570 0.013 0.000 2.179 134 I HA -0.268 3.902 4.170 0.000 0.000 0.242 134 I C 2.561 178.715 176.117 0.062 0.000 1.088 134 I CA 1.545 62.866 61.300 0.036 0.000 1.357 134 I CB -0.323 37.711 38.000 0.057 0.000 1.051 134 I HN 0.163 nan 8.210 nan 0.000 0.409 135 S N -1.343 114.401 115.700 0.075 0.000 2.561 135 S HA -0.104 4.366 4.470 0.000 0.000 0.225 135 S C 1.648 176.307 174.600 0.098 0.000 0.977 135 S CA 0.404 58.651 58.200 0.078 0.000 0.926 135 S CB -0.399 62.845 63.200 0.074 0.000 0.769 135 S HN 0.510 nan 8.310 nan 0.000 0.533 136 H N 1.773 120.843 119.070 0.001 0.000 2.334 136 H HA 0.083 4.639 4.556 0.000 0.000 0.307 136 H C 1.949 177.274 175.328 -0.005 0.000 1.092 136 H CA 1.770 57.816 56.048 -0.003 0.000 1.567 136 H CB -0.036 29.720 29.762 -0.010 0.000 1.505 136 H HN 0.581 nan 8.280 nan 0.000 0.637 137 T N -0.692 113.932 114.554 0.116 0.000 3.129 137 T HA 0.041 4.391 4.350 0.000 0.000 0.251 137 T C 0.540 175.246 174.700 0.011 0.000 1.117 137 T CA 0.236 62.360 62.100 0.040 0.000 1.034 137 T CB 0.164 69.071 68.868 0.064 0.000 0.968 137 T HN 0.368 nan 8.240 nan 0.000 0.526 138 Q N -0.387 119.424 119.800 0.020 0.000 2.424 138 Q HA -0.128 4.212 4.340 0.000 0.000 0.234 138 Q C -0.328 175.687 176.000 0.026 0.000 0.748 138 Q CA 1.180 56.997 55.803 0.023 0.000 1.286 138 Q CB -1.149 27.598 28.738 0.014 0.000 1.494 138 Q HN 0.594 nan 8.270 nan 0.000 0.683 139 K N -0.509 119.896 120.400 0.008 0.000 2.331 139 K HA 0.880 5.200 4.320 0.000 0.000 0.238 139 K C -0.456 176.106 176.600 -0.064 0.000 1.058 139 K CA -0.264 56.011 56.287 -0.020 0.000 0.871 139 K CB 1.867 34.343 32.500 -0.041 0.000 1.292 139 K HN 0.043 nan 8.250 nan 0.000 0.470 140 A N 0.497 123.239 122.820 -0.129 0.000 2.459 140 A HA 0.548 4.868 4.320 0.000 0.000 0.296 140 A C -1.118 176.270 177.584 -0.327 0.000 1.039 140 A CA -0.540 51.337 52.037 -0.267 0.000 0.698 140 A CB 1.362 20.130 19.000 -0.387 0.000 1.261 140 A HN 0.440 nan 8.150 nan 0.000 0.405 141 T N 2.833 117.184 114.554 -0.339 0.000 2.779 141 T HA 0.525 4.875 4.350 0.000 0.000 0.280 141 T C -0.365 174.101 174.700 -0.390 0.000 0.987 141 T CA -0.072 61.831 62.100 -0.329 0.000 0.966 141 T CB 0.478 69.217 68.868 -0.215 0.000 0.933 141 T HN 0.460 nan 8.240 nan 0.000 0.442 142 L N 3.865 124.816 121.223 -0.454 0.000 2.276 142 L HA 0.520 4.860 4.340 0.000 0.000 0.286 142 L C -0.381 176.448 176.870 -0.068 0.000 1.061 142 L CA -0.646 53.991 54.840 -0.338 0.000 0.807 142 L CB 1.159 42.931 42.059 -0.478 0.000 1.177 142 L HN 0.349 nan 8.230 nan 0.000 0.429 143 V N 2.990 122.982 119.914 0.130 0.000 2.384 143 V HA 0.278 4.398 4.120 0.000 0.000 0.287 143 V C -0.175 176.148 176.094 0.382 0.000 1.020 143 V CA -0.619 61.816 62.300 0.225 0.000 0.850 143 V CB 1.608 33.464 31.823 0.055 0.000 0.987 143 V HN 0.825 nan 8.190 nan 0.000 0.436 144 c N 6.096 124.940 118.600 0.407 0.000 2.358 144 c HA 0.813 5.383 4.570 0.000 0.000 0.342 144 c C -0.283 173.898 174.090 0.151 0.000 1.234 144 c CA -0.405 56.046 56.329 0.203 0.000 1.969 144 c CB 0.755 43.208 42.510 -0.094 0.000 2.346 144 c HN 0.824 nan 8.230 nan 0.000 0.525 145 L N 5.019 126.328 121.223 0.144 0.000 2.529 145 L HA 0.517 4.857 4.340 0.000 0.000 0.258 145 L C 0.146 177.097 176.870 0.135 0.000 1.032 145 L CA 0.212 55.138 54.840 0.143 0.000 0.899 145 L CB 0.971 43.136 42.059 0.177 0.000 1.174 145 L HN 0.833 nan 8.230 nan 0.000 0.458 146 A N 2.314 125.216 122.820 0.136 0.000 2.347 146 A HA 0.679 4.999 4.320 0.000 0.000 0.287 146 A C 0.254 178.054 177.584 0.361 0.000 1.199 146 A CA 0.139 52.284 52.037 0.181 0.000 0.851 146 A CB -0.075 18.967 19.000 0.069 0.000 1.118 146 A HN 0.599 nan 8.150 nan 0.000 0.525 147 T N -0.665 114.061 114.554 0.287 0.000 2.893 147 T HA 0.637 4.987 4.350 0.000 0.000 0.291 147 T C 0.704 175.498 174.700 0.157 0.000 1.028 147 T CA 0.056 62.273 62.100 0.196 0.000 0.995 147 T CB 1.497 70.418 68.868 0.089 0.000 1.051 147 T HN 2.281 nan 8.240 nan 0.000 0.470 148 G N 1.603 110.395 108.800 -0.013 0.000 2.160 148 G HA2 -0.187 3.773 3.960 0.000 0.000 0.251 148 G HA3 -0.187 3.773 3.960 0.000 0.000 0.251 148 G C -0.152 174.793 174.900 0.074 0.000 1.008 148 G CA 0.270 45.331 45.100 -0.065 0.000 0.724 148 G HN 1.318 nan 8.290 nan 0.000 0.514 149 F N -1.050 119.017 119.950 0.195 0.000 2.385 149 F HA 0.804 5.331 4.527 0.000 0.000 0.336 149 F C -0.139 175.965 175.800 0.505 0.000 1.100 149 F CA -2.459 55.714 58.000 0.287 0.000 1.116 149 F CB 0.962 40.104 39.000 0.236 0.000 1.166 149 F HN 0.116 nan 8.300 nan 0.000 0.511 150 Y N 4.786 125.420 120.300 0.557 0.000 2.433 150 Y HA 0.505 5.055 4.550 0.000 0.000 0.337 150 Y C -2.742 173.399 175.900 0.403 0.000 1.026 150 Y CA -2.520 55.857 58.100 0.461 0.000 1.037 150 Y CB 2.412 41.083 38.460 0.353 0.000 1.245 150 Y HN 0.503 nan 8.280 nan 0.000 0.443 151 P HA 0.105 nan 4.420 nan 0.000 0.307 151 P C -0.788 176.342 177.300 -0.284 0.000 1.306 151 P CA -0.059 62.543 63.100 -0.829 0.000 0.742 151 P CB 0.806 31.834 31.700 -1.121 0.000 1.349 152 D N -1.239 118.822 120.400 -0.565 0.000 2.994 152 D HA 0.028 4.668 4.640 0.000 0.000 0.240 152 D C -0.317 175.946 176.300 -0.061 0.000 1.195 152 D CA -0.172 53.704 54.000 -0.207 0.000 0.957 152 D CB -1.342 39.068 40.800 -0.649 0.000 1.105 152 D HN 0.209 nan 8.370 nan 0.000 0.477 153 H N 0.483 119.477 119.070 -0.127 0.000 2.432 153 H HA 0.336 4.892 4.556 0.000 0.000 0.226 153 H C 0.085 175.163 175.328 -0.416 0.000 1.634 153 H CA -0.835 55.009 56.048 -0.341 0.000 1.253 153 H CB -0.049 29.454 29.762 -0.432 0.000 1.584 153 H HN 0.192 nan 8.280 nan 0.000 0.545 154 V N -0.895 118.892 119.914 -0.211 0.000 2.680 154 V HA 0.608 4.729 4.120 0.000 0.000 0.309 154 V C -0.018 175.994 176.094 -0.136 0.000 1.052 154 V CA -1.032 61.118 62.300 -0.251 0.000 0.908 154 V CB 3.109 34.628 31.823 -0.507 0.000 1.001 154 V HN 0.283 nan 8.190 nan 0.000 0.431 155 E N 3.383 123.534 120.200 -0.081 0.000 2.199 155 E HA 0.597 4.947 4.350 0.000 0.000 0.265 155 E C -1.334 175.256 176.600 -0.017 0.000 0.882 155 E CA -0.542 55.865 56.400 0.011 0.000 0.759 155 E CB 2.756 32.521 29.700 0.110 0.000 1.148 155 E HN 0.723 nan 8.360 nan 0.000 0.412 156 L N 2.750 123.969 121.223 -0.008 0.000 2.307 156 L HA 0.515 4.855 4.340 0.000 0.000 0.284 156 L C -0.800 176.063 176.870 -0.012 0.000 1.023 156 L CA -0.304 54.511 54.840 -0.042 0.000 0.810 156 L CB 1.203 43.225 42.059 -0.062 0.000 1.231 156 L HN 0.629 nan 8.230 nan 0.000 0.423 157 S N 1.822 117.511 115.700 -0.018 0.000 2.540 157 S HA 0.539 5.009 4.470 0.000 0.000 0.275 157 S C -1.409 173.167 174.600 -0.041 0.000 1.123 157 S CA -0.847 57.345 58.200 -0.014 0.000 0.907 157 S CB 1.060 64.315 63.200 0.092 0.000 1.081 157 S HN 0.530 nan 8.310 nan 0.000 0.476 158 W N 0.924 122.134 121.300 -0.151 0.000 2.448 158 W HA 0.683 5.343 4.660 0.000 0.000 0.339 158 W C -1.103 175.242 176.519 -0.290 0.000 1.124 158 W CA -0.160 57.148 57.345 -0.063 0.000 1.262 158 W CB 1.294 30.703 29.460 -0.083 0.000 1.251 158 W HN 0.718 nan 8.180 nan 0.000 0.597 159 W N 2.674 124.167 121.300 0.321 0.000 2.604 159 W HA 0.470 5.130 4.660 0.000 0.000 0.302 159 W C -1.381 175.243 176.519 0.176 0.000 1.013 159 W CA -0.723 56.732 57.345 0.182 0.000 1.338 159 W CB 0.797 30.325 29.460 0.114 0.000 1.233 159 W HN -0.198 nan 8.180 nan 0.000 0.390 160 V N 5.084 125.147 119.914 0.248 0.000 2.348 160 V HA 0.120 4.241 4.120 0.000 0.000 0.270 160 V C 0.612 176.777 176.094 0.118 0.000 1.037 160 V CA -0.471 61.893 62.300 0.107 0.000 0.872 160 V CB 0.772 32.635 31.823 0.067 0.000 1.002 160 V HN 0.695 nan 8.190 nan 0.000 0.464 161 N N 4.599 123.360 118.700 0.102 0.000 2.661 161 N HA -0.255 4.485 4.740 0.000 0.000 0.249 161 N C 1.130 176.695 175.510 0.092 0.000 1.142 161 N CA 1.360 54.447 53.050 0.061 0.000 0.727 161 N CB -0.949 37.543 38.487 0.009 0.000 1.099 161 N HN 1.364 nan 8.380 nan 0.000 0.558 162 G N -1.079 107.852 108.800 0.219 0.000 2.179 162 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 162 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 162 G C -0.137 175.010 174.900 0.411 0.000 0.990 162 G CA 0.296 45.572 45.100 0.294 0.000 0.646 162 G HN 0.402 nan 8.290 nan 0.000 0.517 163 K N 1.108 121.661 120.400 0.256 0.000 2.293 163 K HA 0.285 4.606 4.320 0.000 0.000 0.267 163 K C -0.147 176.337 176.600 -0.193 0.000 1.010 163 K CA -0.637 55.694 56.287 0.074 0.000 0.875 163 K CB 1.268 33.797 32.500 0.049 0.000 1.106 163 K HN 0.171 nan 8.250 nan 0.000 0.450 164 E N 4.389 124.208 120.200 -0.634 0.000 2.168 164 E HA -0.015 4.335 4.350 0.000 0.000 0.254 164 E C -0.104 176.175 176.600 -0.535 0.000 1.228 164 E CA -0.070 55.662 56.400 -1.114 0.000 0.956 164 E CB 0.087 29.031 29.700 -1.260 0.000 1.031 164 E HN 0.356 nan 8.360 nan 0.000 0.441 165 V N 2.711 122.373 119.914 -0.419 0.000 3.003 165 V HA 0.153 4.273 4.120 0.000 0.000 0.305 165 V C 0.831 176.685 176.094 -0.399 0.000 1.078 165 V CA -0.072 62.084 62.300 -0.241 0.000 1.083 165 V CB 1.242 32.985 31.823 -0.134 0.000 1.039 165 V HN 0.687 nan 8.190 nan 0.000 0.481 166 H N -0.106 118.915 119.070 -0.082 0.000 3.580 166 H HA 0.220 4.776 4.556 0.000 0.000 0.245 166 H C 1.153 176.442 175.328 -0.066 0.000 1.015 166 H CA 0.551 56.565 56.048 -0.057 0.000 1.113 166 H CB 0.767 30.500 29.762 -0.048 0.000 1.469 166 H HN 0.706 nan 8.280 nan 0.000 0.554 167 S N 0.535 116.253 115.700 0.030 0.000 2.515 167 S HA 0.285 4.755 4.470 0.000 0.000 0.285 167 S C 1.269 175.810 174.600 -0.099 0.000 1.265 167 S CA 0.973 59.154 58.200 -0.033 0.000 1.079 167 S CB -0.164 63.009 63.200 -0.045 0.000 0.877 167 S HN 0.772 nan 8.310 nan 0.000 0.493 168 G N 3.219 111.960 108.800 -0.098 0.000 2.147 168 G HA2 -0.196 3.764 3.960 0.000 0.000 0.244 168 G HA3 -0.196 3.764 3.960 0.000 0.000 0.244 168 G C -0.019 174.765 174.900 -0.194 0.000 1.005 168 G CA 0.126 45.136 45.100 -0.149 0.000 0.713 168 G HN 0.910 nan 8.290 nan 0.000 0.515 169 V N -0.643 119.193 119.914 -0.130 0.000 2.713 169 V HA 0.767 4.887 4.120 0.000 0.000 0.307 169 V C 0.510 176.587 176.094 -0.029 0.000 1.052 169 V CA -0.421 61.811 62.300 -0.113 0.000 0.967 169 V CB 1.966 33.772 31.823 -0.029 0.000 1.019 169 V HN 0.589 nan 8.190 nan 0.000 0.459 170 C N 2.628 121.937 119.300 0.015 0.000 2.701 170 C HA 0.734 5.194 4.460 0.000 0.000 0.336 170 C C -0.214 174.840 174.990 0.106 0.000 1.123 170 C CA -0.105 58.941 59.018 0.047 0.000 1.326 170 C CB 1.371 29.118 27.740 0.012 0.000 1.833 170 C HN 0.998 nan 8.230 nan 0.000 0.473 171 T N 3.914 118.528 114.554 0.100 0.000 2.886 171 T HA 0.360 4.710 4.350 0.000 0.000 0.292 171 T C -1.178 173.574 174.700 0.086 0.000 1.012 171 T CA -0.461 61.705 62.100 0.110 0.000 0.982 171 T CB 1.321 70.260 68.868 0.117 0.000 1.018 171 T HN 0.671 nan 8.240 nan 0.000 0.451 172 D N 3.724 124.177 120.400 0.088 0.000 2.525 172 D HA 0.068 4.708 4.640 0.000 0.000 0.235 172 D C -1.320 175.028 176.300 0.081 0.000 1.137 172 D CA -1.138 52.910 54.000 0.080 0.000 0.868 172 D CB 0.604 41.459 40.800 0.091 0.000 1.180 172 D HN 0.216 nan 8.370 nan 0.000 0.465 173 P HA -0.086 nan 4.420 nan 0.000 0.208 173 P C 0.115 177.462 177.300 0.079 0.000 1.200 173 P CA 0.964 64.104 63.100 0.067 0.000 0.924 173 P CB 0.349 32.082 31.700 0.054 0.000 0.774 174 E N -0.180 120.069 120.200 0.082 0.000 2.216 174 E HA 0.285 4.635 4.350 0.000 0.000 0.279 174 E C -2.161 174.513 176.600 0.123 0.000 0.997 174 E CA -2.182 54.275 56.400 0.095 0.000 0.817 174 E CB 0.352 30.104 29.700 0.088 0.000 1.096 174 E HN 0.085 nan 8.360 nan 0.000 0.393 175 P HA -0.053 nan 4.420 nan 0.000 0.269 175 P C -0.905 176.539 177.300 0.241 0.000 1.211 175 P CA -0.050 63.180 63.100 0.218 0.000 0.781 175 P CB 0.427 32.242 31.700 0.192 0.000 0.877 176 L N 1.850 123.217 121.223 0.240 0.000 2.307 176 L HA 0.314 4.654 4.340 0.000 0.000 0.284 176 L C 0.100 177.041 176.870 0.118 0.000 1.023 176 L CA -0.365 54.570 54.840 0.158 0.000 0.810 176 L CB 0.819 42.931 42.059 0.088 0.000 1.231 176 L HN 0.165 nan 8.230 nan 0.000 0.423 177 K N 3.590 124.004 120.400 0.023 0.000 2.298 177 K HA 0.118 4.438 4.320 0.000 0.000 0.280 177 K C 0.322 176.827 176.600 -0.159 0.000 1.032 177 K CA -0.119 56.044 56.287 -0.207 0.000 0.958 177 K CB 1.318 33.708 32.500 -0.183 0.000 0.978 177 K HN 0.678 nan 8.250 nan 0.000 0.472 178 E N 1.197 121.267 120.200 -0.217 0.000 2.086 178 E HA -0.121 4.229 4.350 0.000 0.000 0.190 178 E C 0.123 176.653 176.600 -0.118 0.000 0.975 178 E CA 0.880 57.193 56.400 -0.146 0.000 0.813 178 E CB 0.392 29.998 29.700 -0.156 0.000 0.768 178 E HN 0.422 nan 8.360 nan 0.000 0.457 179 Q N -0.547 119.171 119.800 -0.137 0.000 2.374 179 Q HA 0.202 4.542 4.340 0.000 0.000 0.250 179 Q C -2.735 173.205 176.000 -0.100 0.000 0.918 179 Q CA -1.947 53.796 55.803 -0.099 0.000 0.778 179 Q CB 1.494 30.181 28.738 -0.084 0.000 1.328 179 Q HN -0.113 nan 8.270 nan 0.000 0.445 180 P HA -0.104 nan 4.420 nan 0.000 0.220 180 P C 1.332 178.606 177.300 -0.044 0.000 1.148 180 P CA 2.103 65.169 63.100 -0.058 0.000 0.803 180 P CB 0.165 31.846 31.700 -0.031 0.000 0.782 181 A N 0.319 123.114 122.820 -0.042 0.000 1.935 181 A HA -0.205 4.115 4.320 0.000 0.000 0.224 181 A C 1.137 178.702 177.584 -0.031 0.000 1.324 181 A CA 2.012 54.030 52.037 -0.033 0.000 0.686 181 A CB -1.911 17.068 19.000 -0.036 0.000 0.837 181 A HN 0.381 nan 8.150 nan 0.000 0.481 182 L N -2.978 118.219 121.223 -0.044 0.000 2.313 182 L HA 0.500 4.840 4.340 0.000 0.000 0.283 182 L C 0.403 177.246 176.870 -0.045 0.000 1.013 182 L CA -0.659 54.157 54.840 -0.041 0.000 0.816 182 L CB 1.243 43.272 42.059 -0.050 0.000 1.236 182 L HN 0.289 nan 8.230 nan 0.000 0.419 183 N N 1.403 120.096 118.700 -0.012 0.000 2.626 183 N HA -0.148 4.592 4.740 0.000 0.000 0.193 183 N C -0.138 175.403 175.510 0.052 0.000 1.213 183 N CA 0.332 53.396 53.050 0.024 0.000 0.914 183 N CB -0.367 38.153 38.487 0.055 0.000 0.994 183 N HN 0.870 nan 8.380 nan 0.000 0.447 184 D N -0.812 119.564 120.400 -0.041 0.000 3.035 184 D HA 0.040 4.680 4.640 0.000 0.000 0.290 184 D C -0.607 175.470 176.300 -0.372 0.000 1.360 184 D CA -0.447 53.439 54.000 -0.191 0.000 0.862 184 D CB 0.001 40.669 40.800 -0.220 0.000 1.078 184 D HN 0.053 nan 8.370 nan 0.000 0.487 185 S N 0.561 116.127 115.700 -0.223 0.000 2.586 185 S HA 0.312 4.782 4.470 0.000 0.000 0.274 185 S C 0.405 174.842 174.600 -0.273 0.000 1.281 185 S CA -0.724 57.317 58.200 -0.265 0.000 1.035 185 S CB 1.250 64.282 63.200 -0.280 0.000 0.962 185 S HN 0.183 nan 8.310 nan 0.000 0.512 186 R N 1.834 122.226 120.500 -0.181 0.000 2.641 186 R HA 0.291 4.631 4.340 0.000 0.000 0.269 186 R C -0.867 175.220 176.300 -0.355 0.000 1.074 186 R CA 0.006 56.068 56.100 -0.063 0.000 1.133 186 R CB 0.275 30.551 30.300 -0.040 0.000 1.029 186 R HN 0.618 nan 8.270 nan 0.000 0.488 187 Y N -0.346 119.702 120.300 -0.420 0.000 2.534 187 Y HA 0.629 5.179 4.550 0.000 0.000 0.329 187 Y C 0.301 175.611 175.900 -0.984 0.000 1.154 187 Y CA -0.818 56.853 58.100 -0.716 0.000 1.192 187 Y CB 1.893 39.841 38.460 -0.853 0.000 1.275 187 Y HN 0.625 nan 8.280 nan 0.000 0.491 188 A N 1.585 124.211 122.820 -0.324 0.000 2.454 188 A HA 0.847 5.167 4.320 0.000 0.000 0.302 188 A C -2.189 175.542 177.584 0.245 0.000 1.079 188 A CA -0.657 51.368 52.037 -0.021 0.000 0.731 188 A CB 1.776 20.780 19.000 0.006 0.000 1.299 188 A HN 0.634 nan 8.150 nan 0.000 0.413 189 L N 1.001 122.450 121.223 0.376 0.000 2.472 189 L HA 0.756 5.096 4.340 0.000 0.000 0.260 189 L C -0.331 176.650 176.870 0.185 0.000 0.963 189 L CA 0.150 55.167 54.840 0.296 0.000 0.829 189 L CB 2.343 44.618 42.059 0.360 0.000 1.348 189 L HN 1.030 nan 8.230 nan 0.000 0.408 190 S N 2.077 117.857 115.700 0.134 0.000 2.532 190 S HA 0.920 5.390 4.470 0.000 0.000 0.301 190 S C -0.608 174.068 174.600 0.126 0.000 1.083 190 S CA -0.489 57.776 58.200 0.108 0.000 1.025 190 S CB 1.772 65.012 63.200 0.067 0.000 1.056 190 S HN 0.854 nan 8.310 nan 0.000 0.494 191 S N 0.928 116.731 115.700 0.170 0.000 2.632 191 S HA 0.803 5.273 4.470 0.000 0.000 0.289 191 S C -1.316 173.490 174.600 0.344 0.000 1.115 191 S CA -0.918 57.447 58.200 0.274 0.000 0.889 191 S CB 1.224 64.636 63.200 0.354 0.000 1.116 191 S HN 0.835 nan 8.310 nan 0.000 0.486 192 R N 0.727 121.400 120.500 0.287 0.000 2.673 192 R HA 0.701 5.041 4.340 0.000 0.000 0.281 192 R C -1.786 174.344 176.300 -0.283 0.000 0.991 192 R CA -0.691 55.432 56.100 0.038 0.000 0.896 192 R CB 1.874 32.154 30.300 -0.032 0.000 1.201 192 R HN 0.467 nan 8.270 nan 0.000 0.457 193 L N 1.599 122.406 121.223 -0.693 0.000 2.441 193 L HA 0.538 4.878 4.340 0.000 0.000 0.270 193 L C -1.259 175.258 176.870 -0.589 0.000 0.973 193 L CA -0.424 53.894 54.840 -0.870 0.000 0.842 193 L CB 1.631 42.703 42.059 -1.644 0.000 1.239 193 L HN 0.617 nan 8.230 nan 0.000 0.406 194 R N 4.547 124.811 120.500 -0.392 0.000 2.295 194 R HA 0.780 5.120 4.340 0.000 0.000 0.324 194 R C -1.150 174.987 176.300 -0.272 0.000 0.968 194 R CA -0.529 55.388 56.100 -0.306 0.000 0.837 194 R CB 1.262 31.434 30.300 -0.214 0.000 1.133 194 R HN 0.597 nan 8.270 nan 0.000 0.450 195 V N 1.622 121.382 119.914 -0.257 0.000 2.994 195 V HA 0.644 4.764 4.120 0.000 0.000 0.318 195 V C 0.080 176.140 176.094 -0.056 0.000 1.085 195 V CA -0.863 61.319 62.300 -0.197 0.000 0.998 195 V CB 1.717 33.458 31.823 -0.137 0.000 1.063 195 V HN 0.908 nan 8.190 nan 0.000 0.447 196 S N 1.842 117.560 115.700 0.030 0.000 2.579 196 S HA 0.460 4.930 4.470 0.000 0.000 0.275 196 S C 1.383 176.107 174.600 0.207 0.000 1.345 196 S CA 0.089 58.358 58.200 0.115 0.000 1.031 196 S CB 1.071 64.362 63.200 0.151 0.000 0.892 196 S HN 1.908 nan 8.310 nan 0.000 0.529 197 A N 2.266 125.182 122.820 0.159 0.000 1.940 197 A HA -0.072 4.248 4.320 0.000 0.000 0.219 197 A C 2.335 180.073 177.584 0.258 0.000 1.176 197 A CA 2.045 54.201 52.037 0.199 0.000 0.631 197 A CB -1.768 17.312 19.000 0.133 0.000 0.814 197 A HN 1.184 nan 8.150 nan 0.000 0.446 198 T N -4.472 110.210 114.554 0.213 0.000 3.067 198 T HA 0.059 4.409 4.350 0.000 0.000 0.261 198 T C 1.529 176.352 174.700 0.205 0.000 1.110 198 T CA 0.841 63.045 62.100 0.173 0.000 1.113 198 T CB -0.337 68.596 68.868 0.109 0.000 0.917 198 T HN 0.232 nan 8.240 nan 0.000 0.499 199 F N 0.788 120.839 119.950 0.168 0.000 2.206 199 F HA 0.169 4.696 4.527 0.000 0.000 0.298 199 F C 2.134 178.137 175.800 0.338 0.000 1.090 199 F CA 0.493 58.620 58.000 0.213 0.000 1.323 199 F CB -0.232 38.894 39.000 0.210 0.000 1.028 199 F HN 0.289 nan 8.300 nan 0.000 0.492 200 W N 0.881 122.416 121.300 0.391 0.000 2.407 200 W HA -0.164 4.497 4.660 0.000 0.000 0.305 200 W C 1.676 178.328 176.519 0.221 0.000 1.196 200 W CA 1.254 58.763 57.345 0.273 0.000 1.311 200 W CB -0.546 28.944 29.460 0.050 0.000 1.135 200 W HN 0.053 nan 8.180 nan 0.000 0.514 201 Q N 0.564 120.404 119.800 0.067 0.000 2.488 201 Q HA -0.136 4.205 4.340 0.000 0.000 0.211 201 Q C 0.541 176.487 176.000 -0.088 0.000 0.967 201 Q CA 0.372 56.124 55.803 -0.085 0.000 0.926 201 Q CB -0.383 28.398 28.738 0.072 0.000 0.992 201 Q HN 0.018 nan 8.270 nan 0.000 0.506 202 N N 1.287 119.960 118.700 -0.046 0.000 2.416 202 N HA 0.002 4.742 4.740 0.000 0.000 0.265 202 N C -2.137 173.336 175.510 -0.061 0.000 1.195 202 N CA -1.614 51.402 53.050 -0.057 0.000 0.943 202 N CB 1.056 39.489 38.487 -0.089 0.000 1.115 202 N HN -0.135 nan 8.380 nan 0.000 0.481 203 P HA -0.112 nan 4.420 nan 0.000 0.225 203 P C 1.128 178.474 177.300 0.076 0.000 1.148 203 P CA 0.653 63.745 63.100 -0.013 0.000 0.779 203 P CB 0.203 31.887 31.700 -0.027 0.000 0.780 204 R N -0.160 120.363 120.500 0.038 0.000 2.148 204 R HA -0.006 4.334 4.340 0.000 0.000 0.223 204 R C 0.267 176.613 176.300 0.076 0.000 1.088 204 R CA 0.682 56.819 56.100 0.061 0.000 0.985 204 R CB -0.674 29.623 30.300 -0.005 0.000 0.880 204 R HN 0.179 nan 8.270 nan 0.000 0.451 205 N N 1.208 119.911 118.700 0.005 0.000 2.513 205 N HA -0.041 4.699 4.740 0.000 0.000 0.268 205 N C -0.803 174.558 175.510 -0.249 0.000 1.180 205 N CA 0.236 53.201 53.050 -0.141 0.000 0.948 205 N CB 0.590 38.987 38.487 -0.149 0.000 1.083 205 N HN 0.257 nan 8.380 nan 0.000 0.455 206 H N 2.379 121.089 119.070 -0.600 0.000 2.469 206 H HA 0.374 4.930 4.556 0.000 0.000 0.342 206 H C -1.251 173.609 175.328 -0.781 0.000 1.115 206 H CA -0.439 55.169 56.048 -0.734 0.000 1.204 206 H CB 0.639 30.039 29.762 -0.603 0.000 1.492 206 H HN 0.347 nan 8.280 nan 0.000 0.499 207 F N 4.130 123.673 119.950 -0.679 0.000 2.659 207 F HA 0.365 4.892 4.527 0.000 0.000 0.342 207 F C 0.209 175.827 175.800 -0.303 0.000 1.168 207 F CA -0.717 57.162 58.000 -0.203 0.000 1.003 207 F CB 1.416 40.494 39.000 0.129 0.000 1.267 207 F HN 0.319 nan 8.300 nan 0.000 0.463 208 R N 2.132 122.672 120.500 0.067 0.000 2.637 208 R HA 0.792 5.132 4.340 0.000 0.000 0.291 208 R C -1.588 174.819 176.300 0.179 0.000 0.963 208 R CA -0.493 55.660 56.100 0.088 0.000 0.901 208 R CB 1.808 32.177 30.300 0.116 0.000 1.160 208 R HN 0.817 nan 8.270 nan 0.000 0.457 209 c N 3.752 122.279 118.600 -0.122 0.000 2.345 209 c HA 0.480 5.050 4.570 0.000 0.000 0.323 209 c C -0.890 173.048 174.090 -0.253 0.000 1.276 209 c CA -0.248 55.785 56.329 -0.493 0.000 1.543 209 c CB 1.173 43.038 42.510 -1.075 0.000 2.211 209 c HN 0.902 nan 8.230 nan 0.000 0.493 210 Q N 4.436 124.145 119.800 -0.152 0.000 2.323 210 Q HA 0.729 5.069 4.340 0.000 0.000 0.271 210 Q C -1.850 174.096 176.000 -0.089 0.000 1.048 210 Q CA -0.471 55.277 55.803 -0.092 0.000 0.792 210 Q CB 2.123 30.828 28.738 -0.055 0.000 1.280 210 Q HN 0.676 nan 8.270 nan 0.000 0.441 211 V N 3.085 122.931 119.914 -0.114 0.000 2.444 211 V HA 0.277 4.397 4.120 0.000 0.000 0.294 211 V C -0.657 175.365 176.094 -0.119 0.000 1.022 211 V CA -0.863 61.364 62.300 -0.122 0.000 0.850 211 V CB 1.491 33.215 31.823 -0.166 0.000 0.992 211 V HN 0.765 nan 8.190 nan 0.000 0.426 212 Q N 3.750 123.475 119.800 -0.125 0.000 2.377 212 Q HA 0.421 4.761 4.340 0.000 0.000 0.249 212 Q C -1.149 174.654 176.000 -0.328 0.000 1.005 212 Q CA -0.065 55.609 55.803 -0.215 0.000 0.912 212 Q CB 0.752 29.378 28.738 -0.186 0.000 1.223 212 Q HN 0.625 nan 8.270 nan 0.000 0.459 213 F N 4.163 123.835 119.950 -0.465 0.000 2.379 213 F HA 0.497 5.024 4.527 0.000 0.000 0.332 213 F C -1.333 174.107 175.800 -0.601 0.000 1.096 213 F CA -0.500 57.252 58.000 -0.413 0.000 1.105 213 F CB 0.733 39.585 39.000 -0.247 0.000 1.189 213 F HN 0.521 nan 8.300 nan 0.000 0.515 214 Y N 3.723 123.306 120.300 -1.196 0.000 2.350 214 Y HA 0.628 5.178 4.550 0.000 0.000 0.338 214 Y C 0.437 175.675 175.900 -1.103 0.000 0.961 214 Y CA -0.280 57.307 58.100 -0.855 0.000 1.100 214 Y CB 1.727 39.830 38.460 -0.595 0.000 1.179 214 Y HN 0.793 nan 8.280 nan 0.000 0.454 215 G N 1.394 109.961 108.800 -0.388 0.000 3.000 215 G HA2 0.393 4.353 3.960 0.000 0.000 0.170 215 G HA3 0.393 4.353 3.960 0.000 0.000 0.170 215 G C -1.487 173.425 174.900 0.019 0.000 1.160 215 G CA -0.863 44.161 45.100 -0.126 0.000 0.945 215 G HN 0.257 nan 8.290 nan 0.000 0.593 216 L N 1.802 123.059 121.223 0.056 0.000 2.483 216 L HA 0.364 4.704 4.340 0.000 0.000 0.276 216 L C 1.591 178.489 176.870 0.046 0.000 1.213 216 L CA 0.005 54.879 54.840 0.056 0.000 0.843 216 L CB 0.966 43.056 42.059 0.052 0.000 1.107 216 L HN 0.722 nan 8.230 nan 0.000 0.487 217 S N 1.810 117.542 115.700 0.053 0.000 2.552 217 S HA 0.285 4.755 4.470 0.000 0.000 0.271 217 S C 0.985 175.613 174.600 0.046 0.000 1.168 217 S CA -0.319 57.909 58.200 0.046 0.000 1.026 217 S CB 0.290 63.516 63.200 0.044 0.000 1.120 217 S HN 0.591 nan 8.310 nan 0.000 0.514 218 E N 0.491 120.715 120.200 0.041 0.000 2.015 218 E HA -0.050 4.300 4.350 0.000 0.000 0.191 218 E C 0.901 177.530 176.600 0.048 0.000 0.991 218 E CA 0.915 57.338 56.400 0.039 0.000 0.802 218 E CB -0.250 29.469 29.700 0.031 0.000 0.759 218 E HN 0.713 nan 8.360 nan 0.000 0.447 219 N N -1.495 117.233 118.700 0.047 0.000 2.884 219 N HA -0.201 4.539 4.740 0.000 0.000 0.193 219 N C 0.489 176.028 175.510 0.049 0.000 1.204 219 N CA 1.359 54.433 53.050 0.041 0.000 1.296 219 N CB -0.930 37.578 38.487 0.034 0.000 0.951 219 N HN 0.154 nan 8.380 nan 0.000 0.548 220 D N 0.856 121.295 120.400 0.065 0.000 2.422 220 D HA 0.038 4.678 4.640 0.000 0.000 0.218 220 D C -0.463 175.900 176.300 0.106 0.000 1.047 220 D CA 0.798 54.846 54.000 0.081 0.000 0.885 220 D CB 0.459 41.314 40.800 0.091 0.000 1.035 220 D HN 0.209 nan 8.370 nan 0.000 0.502 221 E N 0.190 120.463 120.200 0.122 0.000 7.516 221 E HA -0.202 4.148 4.350 0.000 0.000 0.417 221 E C -1.039 175.696 176.600 0.224 0.000 0.487 221 E CA 0.424 56.908 56.400 0.141 0.000 0.890 221 E CB -0.955 28.794 29.700 0.082 0.000 0.951 221 E HN 0.403 nan 8.360 nan 0.000 0.265 222 W N 4.814 126.121 121.300 0.011 0.000 2.968 222 W HA 0.411 5.071 4.660 0.000 0.000 0.337 222 W C -0.998 175.525 176.519 0.006 0.000 1.060 222 W CA -0.233 57.117 57.345 0.008 0.000 1.240 222 W CB 1.365 30.831 29.460 0.011 0.000 1.370 222 W HN 0.456 nan 8.180 nan 0.000 0.459 223 T N 2.831 117.167 114.554 -0.363 0.000 3.317 223 T HA 0.391 4.742 4.350 0.000 0.000 0.361 223 T C -0.430 174.011 174.700 -0.431 0.000 1.499 223 T CA -0.403 61.545 62.100 -0.253 0.000 1.529 223 T CB 1.327 70.123 68.868 -0.120 0.000 0.997 223 T HN 0.386 nan 8.240 nan 0.000 0.624 224 Q N 0.645 120.132 119.800 -0.522 0.000 2.587 224 Q HA 0.366 4.706 4.340 0.000 0.000 0.293 224 Q C 0.496 176.480 176.000 -0.027 0.000 1.083 224 Q CA -0.734 54.836 55.803 -0.389 0.000 0.792 224 Q CB 2.392 30.662 28.738 -0.780 0.000 1.484 224 Q HN 0.365 nan 8.270 nan 0.000 0.446 225 D N 0.765 121.169 120.400 0.007 0.000 2.092 225 D HA -0.124 4.516 4.640 0.000 0.000 0.193 225 D C 0.220 176.610 176.300 0.150 0.000 0.994 225 D CA 1.406 55.448 54.000 0.070 0.000 0.828 225 D CB 0.420 41.251 40.800 0.052 0.000 0.963 225 D HN 0.401 nan 8.370 nan 0.000 0.450 226 R N -0.087 120.554 120.500 0.235 0.000 2.577 226 R HA 0.634 4.974 4.340 0.000 0.000 0.269 226 R C 0.315 176.838 176.300 0.371 0.000 1.084 226 R CA -0.600 55.659 56.100 0.266 0.000 1.163 226 R CB 0.660 31.124 30.300 0.274 0.000 1.100 226 R HN -0.043 nan 8.270 nan 0.000 0.547 227 A N 1.391 124.325 122.820 0.189 0.000 2.409 227 A HA 0.042 4.362 4.320 0.000 0.000 0.246 227 A C -0.103 177.360 177.584 -0.201 0.000 1.099 227 A CA -0.242 51.847 52.037 0.086 0.000 0.789 227 A CB 0.101 19.101 19.000 -0.000 0.000 1.053 227 A HN 0.761 nan 8.150 nan 0.000 0.503 228 K N 1.484 121.661 120.400 -0.373 0.000 2.338 228 K HA 0.216 4.536 4.320 0.000 0.000 0.290 228 K C -2.227 173.981 176.600 -0.653 0.000 1.069 228 K CA -1.556 54.181 56.287 -0.917 0.000 0.941 228 K CB 0.420 32.709 32.500 -0.352 0.000 1.023 228 K HN 0.374 nan 8.250 nan 0.000 0.477 229 P HA -0.009 nan 4.420 nan 0.000 0.241 229 P C -0.147 177.094 177.300 -0.098 0.000 1.760 229 P CA -0.276 62.581 63.100 -0.405 0.000 1.081 229 P CB -0.119 31.317 31.700 -0.440 0.000 1.975 230 V N -0.008 119.869 119.914 -0.062 0.000 3.295 230 V HA 0.428 4.548 4.120 0.000 0.000 0.308 230 V C 0.610 176.793 176.094 0.149 0.000 1.068 230 V CA -0.541 61.778 62.300 0.032 0.000 1.062 230 V CB -0.134 31.680 31.823 -0.016 0.000 1.162 230 V HN 0.156 nan 8.190 nan 0.000 0.456 231 T N 3.815 118.399 114.554 0.051 0.000 2.822 231 T HA 0.315 4.665 4.350 0.000 0.000 0.288 231 T C -0.030 174.651 174.700 -0.032 0.000 0.991 231 T CA 0.661 62.733 62.100 -0.047 0.000 1.176 231 T CB -0.717 68.088 68.868 -0.106 0.000 0.951 231 T HN 1.024 nan 8.240 nan 0.000 0.526 232 Q N 2.508 122.300 119.800 -0.014 0.000 2.575 232 Q HA 0.607 4.947 4.340 0.000 0.000 0.290 232 Q C -1.712 174.241 176.000 -0.079 0.000 0.963 232 Q CA -1.073 54.704 55.803 -0.043 0.000 0.783 232 Q CB 1.262 29.984 28.738 -0.027 0.000 1.467 232 Q HN 0.491 nan 8.270 nan 0.000 0.402 233 I N 1.720 122.232 120.570 -0.096 0.000 2.339 233 I HA 0.392 4.562 4.170 0.000 0.000 0.290 233 I C -0.841 175.216 176.117 -0.101 0.000 0.994 233 I CA -1.041 60.194 61.300 -0.108 0.000 1.191 233 I CB 1.949 39.876 38.000 -0.122 0.000 1.343 233 I HN 0.409 nan 8.210 nan 0.000 0.458 234 V N 5.383 125.235 119.914 -0.104 0.000 2.435 234 V HA 0.504 4.624 4.120 0.000 0.000 0.290 234 V C 0.076 176.110 176.094 -0.101 0.000 1.030 234 V CA -0.276 61.964 62.300 -0.099 0.000 0.881 234 V CB 1.434 33.194 31.823 -0.104 0.000 0.983 234 V HN 0.749 nan 8.190 nan 0.000 0.445 235 S N 2.195 117.841 115.700 -0.090 0.000 2.634 235 S HA 0.958 5.428 4.470 0.000 0.000 0.296 235 S C -0.460 174.099 174.600 -0.068 0.000 1.104 235 S CA -0.413 57.731 58.200 -0.095 0.000 0.920 235 S CB 2.075 65.214 63.200 -0.103 0.000 1.111 235 S HN 1.189 nan 8.310 nan 0.000 0.493 236 A N 1.780 124.557 122.820 -0.072 0.000 2.488 236 A HA 0.707 5.027 4.320 0.000 0.000 0.295 236 A C -1.195 176.375 177.584 -0.023 0.000 1.045 236 A CA -0.804 51.211 52.037 -0.037 0.000 0.703 236 A CB 1.184 20.161 19.000 -0.038 0.000 1.271 236 A HN 0.809 nan 8.150 nan 0.000 0.400 237 E N 0.883 121.094 120.200 0.018 0.000 2.393 237 E HA 0.839 5.189 4.350 0.000 0.000 0.273 237 E C -0.792 175.857 176.600 0.083 0.000 0.918 237 E CA -1.031 55.365 56.400 -0.007 0.000 0.773 237 E CB 2.364 31.990 29.700 -0.123 0.000 1.275 237 E HN 1.610 nan 8.360 nan 0.000 0.451 238 A N 1.988 124.868 122.820 0.098 0.000 2.480 238 A HA 0.347 4.668 4.320 0.000 0.000 0.289 238 A C -1.446 176.326 177.584 0.314 0.000 1.044 238 A CA -0.753 51.453 52.037 0.283 0.000 0.761 238 A CB 0.809 20.009 19.000 0.333 0.000 1.289 238 A HN 0.601 nan 8.150 nan 0.000 0.401 239 W N 1.912 123.304 121.300 0.154 0.000 2.181 239 W HA 0.322 4.982 4.660 0.000 0.000 0.335 239 W C 1.083 177.549 176.519 -0.088 0.000 1.310 239 W CA 0.818 58.225 57.345 0.103 0.000 1.226 239 W CB 1.042 30.530 29.460 0.046 0.000 1.155 239 W HN 1.051 nan 8.180 nan 0.000 0.565 240 G N 3.668 112.495 108.800 0.044 0.000 2.192 240 G HA2 -0.038 3.922 3.960 0.000 0.000 0.258 240 G HA3 -0.038 3.922 3.960 0.000 0.000 0.258 240 G C 0.122 174.593 174.900 -0.715 0.000 1.185 240 G CA -0.370 44.311 45.100 -0.699 0.000 0.976 240 G HN 0.470 nan 8.290 nan 0.000 0.446 241 R N 2.561 122.369 120.500 -1.155 0.000 2.347 241 R HA 0.396 4.736 4.340 0.000 0.000 0.304 241 R C 1.375 177.507 176.300 -0.280 0.000 1.072 241 R CA 0.165 56.028 56.100 -0.394 0.000 0.980 241 R CB 0.697 30.994 30.300 -0.004 0.000 0.986 241 R HN 0.543 nan 8.270 nan 0.000 0.448 242 A N 3.984 126.731 122.820 -0.122 0.000 1.826 242 A HA -0.041 4.279 4.320 0.000 0.000 0.214 242 A C 0.240 177.822 177.584 -0.005 0.000 1.212 242 A CA 1.312 53.310 52.037 -0.064 0.000 0.605 242 A CB -0.044 18.931 19.000 -0.041 0.000 0.861 242 A HN 0.720 nan 8.150 nan 0.000 0.447 243 D N 0.000 120.411 120.400 0.019 0.000 6.856 243 D HA 0.000 4.640 4.640 0.000 0.000 0.175 243 D CA 0.000 54.029 54.000 0.048 0.000 0.868 243 D CB 0.000 40.820 40.800 0.034 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683