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 3eja_1_A DATA FIRST_RESID 1 DATA SEQUENCE HYTWPRVNDG ADWQQVRKAD NWQDNGYVGD VTSPQIRcFQ ATPSPAPSVL DATA SEQUENCE NTTAGSTVTY WANPDVYHPG PVQFYMARVP DGEDINSWNG DGAVWFKVYE DATA SEQUENCE DHPTFGAQLT WPSTGKSSFA VPIPPcIKSG YYLLRAEQIG LHVAQSVGGA DATA SEQUENCE QFYIScAQLS VTGGGSTEPP NKVAFPGAYS ATDPGILINI YYPVPTSYQN DATA SEQUENCE PGPAVFSc 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.190 175.328 -0.230 0.000 0.993 1 H CA 0.000 55.907 56.048 -0.234 0.000 1.023 1 H CB 0.000 29.881 29.762 0.199 0.000 1.292 2 Y N -0.621 119.562 120.300 -0.195 0.000 2.581 2 Y HA 0.652 5.202 4.550 0.000 0.000 0.337 2 Y C -0.098 175.809 175.900 0.011 0.000 1.108 2 Y CA -1.233 56.783 58.100 -0.140 0.000 1.033 2 Y CB 0.804 39.046 38.460 -0.364 0.000 1.318 2 Y HN 0.426 nan 8.280 nan 0.000 0.459 3 T N -2.895 111.798 114.554 0.232 0.000 2.912 3 T HA 0.477 4.827 4.350 0.000 0.000 0.280 3 T C -1.216 173.598 174.700 0.189 0.000 0.989 3 T CA -0.580 61.722 62.100 0.337 0.000 0.995 3 T CB 1.187 70.337 68.868 0.470 0.000 1.077 3 T HN 0.703 nan 8.240 nan 0.000 0.531 4 W N 2.015 123.543 121.300 0.380 0.000 2.149 4 W HA 0.356 5.016 4.660 0.000 0.000 0.291 4 W C -1.965 174.678 176.519 0.207 0.000 0.875 4 W CA -2.127 55.412 57.345 0.324 0.000 1.885 4 W CB 1.359 30.970 29.460 0.251 0.000 2.062 4 W HN 0.628 nan 8.180 nan 0.000 0.391 5 P HA 0.077 nan 4.420 nan 0.000 0.239 5 P C 0.013 177.014 177.300 -0.499 0.000 1.188 5 P CA 0.787 63.324 63.100 -0.939 0.000 0.794 5 P CB 0.843 31.983 31.700 -0.933 0.000 0.937 6 R N -0.443 120.045 120.500 -0.019 0.000 2.740 6 R HA 0.556 4.896 4.340 0.000 0.000 0.273 6 R C -0.987 175.383 176.300 0.117 0.000 0.998 6 R CA -0.965 55.138 56.100 0.005 0.000 0.900 6 R CB 2.796 33.064 30.300 -0.054 0.000 1.223 6 R HN -0.222 nan 8.270 nan 0.000 0.466 7 V N -0.258 119.653 119.914 -0.006 0.000 2.769 7 V HA 0.558 4.678 4.120 0.000 0.000 0.312 7 V C 0.327 176.495 176.094 0.123 0.000 1.061 7 V CA -0.983 61.289 62.300 -0.046 0.000 0.931 7 V CB 1.627 33.266 31.823 -0.306 0.000 1.010 7 V HN 0.885 nan 8.190 nan 0.000 0.433 8 N N 1.981 120.790 118.700 0.182 0.000 1.150 8 N HA -0.316 4.424 4.740 0.000 0.000 0.130 8 N C 0.697 176.366 175.510 0.266 0.000 0.650 8 N CA 2.218 55.398 53.050 0.217 0.000 0.910 8 N CB -1.041 37.492 38.487 0.077 0.000 1.255 8 N HN 1.132 nan 8.380 nan 0.000 0.537 9 D N 0.873 121.338 120.400 0.109 0.000 2.342 9 D HA 0.293 4.933 4.640 0.000 0.000 0.221 9 D C 0.518 176.804 176.300 -0.025 0.000 1.101 9 D CA 0.502 54.521 54.000 0.032 0.000 0.837 9 D CB -0.405 40.410 40.800 0.024 0.000 0.938 9 D HN 0.549 nan 8.370 nan 0.000 0.508 10 G N -0.201 108.591 108.800 -0.014 0.000 2.572 10 G HA2 0.496 4.456 3.960 0.000 0.000 0.261 10 G HA3 0.496 4.456 3.960 0.000 0.000 0.261 10 G C 0.082 174.931 174.900 -0.085 0.000 1.197 10 G CA -0.103 44.976 45.100 -0.036 0.000 0.870 10 G HN 0.255 nan 8.290 nan 0.000 0.548 11 A N 0.138 122.913 122.820 -0.075 0.000 2.246 11 A HA 0.507 4.827 4.320 0.000 0.000 0.291 11 A C 0.090 177.588 177.584 -0.143 0.000 1.103 11 A CA -0.534 51.442 52.037 -0.102 0.000 0.844 11 A CB 0.267 19.231 19.000 -0.059 0.000 1.136 11 A HN 0.570 nan 8.150 nan 0.000 0.500 12 D N -0.041 120.241 120.400 -0.197 0.000 2.520 12 D HA 0.111 4.751 4.640 0.000 0.000 0.243 12 D C -0.138 175.994 176.300 -0.279 0.000 1.160 12 D CA 1.084 54.826 54.000 -0.429 0.000 0.877 12 D CB -0.349 40.245 40.800 -0.343 0.000 1.150 12 D HN 0.520 nan 8.370 nan 0.000 0.494 13 W N 0.375 121.704 121.300 0.048 0.000 4.551 13 W HA -0.279 4.381 4.660 0.000 0.000 0.343 13 W C 1.530 178.051 176.519 0.002 0.000 1.269 13 W CA 0.261 57.619 57.345 0.022 0.000 0.799 13 W CB -2.006 27.423 29.460 -0.052 0.000 2.352 13 W HN 0.541 nan 8.180 nan 0.000 1.462 14 Q N 0.242 120.107 119.800 0.108 0.000 2.061 14 Q HA -0.157 4.183 4.340 0.000 0.000 0.195 14 Q C 1.861 177.913 176.000 0.087 0.000 0.967 14 Q CA 1.655 57.504 55.803 0.076 0.000 0.829 14 Q CB -0.013 28.740 28.738 0.026 0.000 0.900 14 Q HN 0.452 nan 8.270 nan 0.000 0.450 15 Q N -0.626 119.219 119.800 0.075 0.000 2.282 15 Q HA 0.230 4.570 4.340 0.000 0.000 0.206 15 Q C -0.921 175.156 176.000 0.128 0.000 0.878 15 Q CA -0.073 55.781 55.803 0.085 0.000 0.944 15 Q CB 1.866 30.631 28.738 0.046 0.000 1.100 15 Q HN 0.053 nan 8.270 nan 0.000 0.509 16 V N 1.725 121.748 119.914 0.183 0.000 2.417 16 V HA 0.329 4.449 4.120 0.000 0.000 0.291 16 V C 0.060 176.407 176.094 0.422 0.000 1.024 16 V CA -0.906 61.582 62.300 0.314 0.000 0.861 16 V CB 1.558 33.586 31.823 0.341 0.000 0.985 16 V HN 0.193 nan 8.190 nan 0.000 0.436 17 R N 3.004 123.713 120.500 0.348 0.000 2.522 17 R HA 0.101 4.441 4.340 0.000 0.000 0.284 17 R C 0.334 176.762 176.300 0.214 0.000 1.032 17 R CA -0.216 56.030 56.100 0.242 0.000 1.049 17 R CB 0.510 30.920 30.300 0.184 0.000 0.956 17 R HN 0.568 nan 8.270 nan 0.000 0.422 18 K N 2.843 123.216 120.400 -0.044 0.000 2.361 18 K HA 0.051 4.371 4.320 0.000 0.000 0.283 18 K C -0.294 175.959 176.600 -0.578 0.000 1.078 18 K CA -0.131 55.790 56.287 -0.610 0.000 1.041 18 K CB 0.416 32.488 32.500 -0.713 0.000 0.932 18 K HN 0.640 nan 8.250 nan 0.000 0.462 19 A N 4.164 126.489 122.820 -0.826 0.000 2.386 19 A HA 0.044 4.364 4.320 0.000 0.000 0.248 19 A C 0.464 177.782 177.584 -0.444 0.000 1.082 19 A CA -0.382 51.404 52.037 -0.418 0.000 0.789 19 A CB 0.314 19.191 19.000 -0.205 0.000 1.025 19 A HN 0.876 nan 8.150 nan 0.000 0.490 20 D N 0.674 120.816 120.400 -0.430 0.000 2.309 20 D HA -0.133 4.507 4.640 0.000 0.000 0.212 20 D C 1.063 177.092 176.300 -0.453 0.000 0.968 20 D CA 1.559 55.374 54.000 -0.309 0.000 0.882 20 D CB 0.001 40.731 40.800 -0.117 0.000 0.918 20 D HN 0.718 nan 8.370 nan 0.000 0.503 21 N N 0.515 118.732 118.700 -0.806 0.000 2.313 21 N HA -0.080 4.660 4.740 0.000 0.000 0.207 21 N C 1.585 176.977 175.510 -0.196 0.000 1.141 21 N CA -0.276 52.472 53.050 -0.502 0.000 0.830 21 N CB -0.980 37.178 38.487 -0.548 0.000 1.008 21 N HN 0.431 nan 8.380 nan 0.000 0.481 22 W N 0.672 121.799 121.300 -0.289 0.000 2.421 22 W HA -0.103 4.558 4.660 0.000 0.000 0.270 22 W C 0.414 176.965 176.519 0.054 0.000 1.233 22 W CA 0.550 57.839 57.345 -0.094 0.000 1.226 22 W CB -0.475 28.694 29.460 -0.486 0.000 1.121 22 W HN 0.209 nan 8.180 nan 0.000 0.579 23 Q N 0.705 120.061 119.800 -0.739 0.000 2.324 23 Q HA -0.081 4.259 4.340 0.000 0.000 0.207 23 Q C 1.503 177.350 176.000 -0.254 0.000 0.928 23 Q CA 1.458 56.865 55.803 -0.660 0.000 0.890 23 Q CB -0.220 27.936 28.738 -0.969 0.000 1.001 23 Q HN 0.283 nan 8.270 nan 0.000 0.517 24 D N -0.826 119.459 120.400 -0.191 0.000 2.369 24 D HA 0.006 4.646 4.640 0.000 0.000 0.211 24 D C -0.325 176.041 176.300 0.110 0.000 1.077 24 D CA -0.012 53.964 54.000 -0.040 0.000 0.842 24 D CB -0.176 40.590 40.800 -0.056 0.000 0.947 24 D HN 0.099 nan 8.370 nan 0.000 0.509 25 N N -0.330 118.428 118.700 0.097 0.000 2.681 25 N HA -0.166 4.574 4.740 0.000 0.000 0.250 25 N C 0.810 176.407 175.510 0.146 0.000 1.133 25 N CA 0.950 54.108 53.050 0.180 0.000 0.732 25 N CB -1.454 37.181 38.487 0.247 0.000 1.107 25 N HN 0.481 nan 8.380 nan 0.000 0.559 26 G N -0.688 108.151 108.800 0.066 0.000 2.583 26 G HA2 0.394 4.354 3.960 0.000 0.000 0.275 26 G HA3 0.394 4.354 3.960 0.000 0.000 0.275 26 G C -0.121 174.810 174.900 0.052 0.000 1.342 26 G CA 0.220 45.275 45.100 -0.074 0.000 1.030 26 G HN 0.422 nan 8.290 nan 0.000 0.520 27 Y N -3.696 116.565 120.300 -0.065 0.000 2.609 27 Y HA 0.658 5.208 4.550 0.000 0.000 0.342 27 Y C -0.625 175.095 175.900 -0.300 0.000 1.058 27 Y CA -1.750 56.144 58.100 -0.342 0.000 1.055 27 Y CB 1.018 38.947 38.460 -0.885 0.000 1.292 27 Y HN 0.362 nan 8.280 nan 0.000 0.476 28 V N 1.751 121.435 119.914 -0.383 0.000 2.432 28 V HA 0.472 4.593 4.120 0.000 0.000 0.275 28 V C 0.657 176.805 176.094 0.090 0.000 1.043 28 V CA 0.470 62.561 62.300 -0.348 0.000 0.925 28 V CB 0.858 32.300 31.823 -0.636 0.000 0.985 28 V HN 1.159 nan 8.190 nan 0.000 0.466 29 G N 2.468 111.328 108.800 0.101 0.000 2.939 29 G HA2 0.060 4.020 3.960 0.000 0.000 0.216 29 G HA3 0.060 4.020 3.960 0.000 0.000 0.216 29 G C 0.164 175.101 174.900 0.061 0.000 1.125 29 G CA 0.043 45.255 45.100 0.187 0.000 0.766 29 G HN 0.632 nan 8.290 nan 0.000 0.541 30 D N 1.279 121.649 120.400 -0.051 0.000 2.441 30 D HA 0.221 4.861 4.640 0.000 0.000 0.231 30 D C 1.697 177.894 176.300 -0.171 0.000 1.073 30 D CA -0.622 53.329 54.000 -0.082 0.000 0.850 30 D CB 1.688 42.442 40.800 -0.077 0.000 1.062 30 D HN 0.016 nan 8.370 nan 0.000 0.524 31 V N 2.094 121.908 119.914 -0.166 0.000 3.078 31 V HA -0.058 4.062 4.120 0.000 0.000 0.265 31 V C 1.563 177.562 176.094 -0.159 0.000 1.122 31 V CA 1.872 64.034 62.300 -0.229 0.000 1.141 31 V CB -1.151 30.603 31.823 -0.114 0.000 0.735 31 V HN 0.643 nan 8.190 nan 0.000 0.498 32 T N -1.339 113.145 114.554 -0.116 0.000 3.086 32 T HA 0.175 4.525 4.350 0.000 0.000 0.250 32 T C 0.963 175.602 174.700 -0.103 0.000 1.074 32 T CA 0.494 62.537 62.100 -0.095 0.000 0.988 32 T CB -0.446 68.383 68.868 -0.064 0.000 0.988 32 T HN 0.824 nan 8.240 nan 0.000 0.530 33 S N 1.654 117.278 115.700 -0.127 0.000 2.580 33 S HA 0.363 4.833 4.470 0.000 0.000 0.274 33 S C -1.766 172.755 174.600 -0.132 0.000 1.329 33 S CA -1.153 56.975 58.200 -0.119 0.000 1.036 33 S CB 1.334 64.458 63.200 -0.127 0.000 0.919 33 S HN -0.031 nan 8.310 nan 0.000 0.515 34 P HA -0.137 nan 4.420 nan 0.000 0.217 34 P C 1.337 178.568 177.300 -0.115 0.000 1.148 34 P CA 1.279 64.324 63.100 -0.092 0.000 0.828 34 P CB -0.019 31.645 31.700 -0.059 0.000 0.783 35 Q N -1.302 118.423 119.800 -0.125 0.000 2.297 35 Q HA -0.156 4.184 4.340 0.000 0.000 0.208 35 Q C 1.940 177.758 176.000 -0.304 0.000 0.981 35 Q CA 0.706 56.417 55.803 -0.153 0.000 0.876 35 Q CB -0.647 27.994 28.738 -0.162 0.000 0.921 35 Q HN 0.230 nan 8.270 nan 0.000 0.446 36 I N 0.628 120.994 120.570 -0.339 0.000 2.567 36 I HA -0.250 3.920 4.170 0.000 0.000 0.257 36 I C 2.200 177.982 176.117 -0.559 0.000 1.184 36 I CA 1.172 62.192 61.300 -0.466 0.000 1.451 36 I CB -0.165 37.577 38.000 -0.431 0.000 1.089 36 I HN 0.060 nan 8.210 nan 0.000 0.441 37 R N -0.717 119.524 120.500 -0.430 0.000 2.052 37 R HA -0.052 4.288 4.340 0.000 0.000 0.224 37 R C 1.186 177.197 176.300 -0.483 0.000 1.165 37 R CA 1.995 57.761 56.100 -0.556 0.000 0.939 37 R CB -0.265 29.864 30.300 -0.286 0.000 0.834 37 R HN 0.392 nan 8.270 nan 0.000 0.435 38 c N -0.129 118.353 118.600 -0.196 0.000 3.365 38 c HA 0.366 4.936 4.570 0.000 0.000 0.266 38 c C -0.584 173.596 174.090 0.150 0.000 1.631 38 c CA -0.850 55.465 56.329 -0.023 0.000 1.789 38 c CB -0.841 41.708 42.510 0.065 0.000 3.088 38 c HN 0.715 nan 8.230 nan 0.000 0.547 39 F N 2.148 122.050 119.950 -0.081 0.000 3.091 39 F HA -0.188 4.339 4.527 0.000 0.000 0.288 39 F C 0.109 175.890 175.800 -0.031 0.000 0.907 39 F CA 1.040 59.015 58.000 -0.041 0.000 1.028 39 F CB -1.554 37.462 39.000 0.026 0.000 1.022 39 F HN 0.481 nan 8.300 nan 0.000 0.665 40 Q N -0.375 119.535 119.800 0.183 0.000 2.303 40 Q HA 0.669 5.009 4.340 0.000 0.000 0.267 40 Q C 0.901 176.935 176.000 0.055 0.000 1.011 40 Q CA 0.148 56.007 55.803 0.094 0.000 0.740 40 Q CB 1.670 30.439 28.738 0.051 0.000 1.250 40 Q HN 0.237 nan 8.270 nan 0.000 0.458 41 A N 2.185 125.036 122.820 0.053 0.000 1.940 41 A HA -0.060 4.260 4.320 0.000 0.000 0.219 41 A C 0.826 178.412 177.584 0.004 0.000 1.176 41 A CA 1.329 53.378 52.037 0.020 0.000 0.631 41 A CB 0.216 19.227 19.000 0.019 0.000 0.814 41 A HN 0.545 nan 8.150 nan 0.000 0.446 42 T N 1.481 116.038 114.554 0.006 0.000 2.815 42 T HA 0.505 4.855 4.350 0.000 0.000 0.289 42 T C -2.884 171.817 174.700 0.001 0.000 1.000 42 T CA -1.051 61.048 62.100 -0.002 0.000 0.958 42 T CB 1.639 70.504 68.868 -0.004 0.000 0.944 42 T HN 0.006 nan 8.240 nan 0.000 0.442 43 P HA 0.286 nan 4.420 nan 0.000 0.265 43 P C -0.706 176.599 177.300 0.008 0.000 1.193 43 P CA -0.082 63.023 63.100 0.008 0.000 0.765 43 P CB 0.513 32.211 31.700 -0.002 0.000 0.823 44 S N 3.001 118.711 115.700 0.016 0.000 2.614 44 S HA 0.513 4.983 4.470 0.000 0.000 0.275 44 S C -2.932 171.686 174.600 0.030 0.000 1.161 44 S CA -1.608 56.597 58.200 0.010 0.000 0.969 44 S CB 0.999 64.189 63.200 -0.017 0.000 1.059 44 S HN 0.157 nan 8.310 nan 0.000 0.482 45 P HA 0.339 nan 4.420 nan 0.000 0.274 45 P C -0.685 176.653 177.300 0.065 0.000 1.237 45 P CA -0.379 62.760 63.100 0.064 0.000 0.793 45 P CB 0.535 32.267 31.700 0.054 0.000 0.977 46 A N 3.657 126.535 122.820 0.098 0.000 2.371 46 A HA 0.351 4.671 4.320 0.000 0.000 0.257 46 A C -1.148 176.482 177.584 0.077 0.000 1.089 46 A CA -1.258 50.842 52.037 0.105 0.000 0.794 46 A CB -0.664 18.424 19.000 0.147 0.000 1.029 46 A HN 0.439 nan 8.150 nan 0.000 0.488 47 P HA -0.032 nan 4.420 nan 0.000 0.225 47 P C 0.512 177.842 177.300 0.050 0.000 1.148 47 P CA 1.158 64.285 63.100 0.045 0.000 0.779 47 P CB 0.337 32.058 31.700 0.035 0.000 0.780 48 S N -1.377 114.363 115.700 0.065 0.000 2.667 48 S HA 0.556 5.027 4.470 0.000 0.000 0.292 48 S C -1.271 173.382 174.600 0.089 0.000 1.126 48 S CA -0.696 57.544 58.200 0.067 0.000 0.881 48 S CB 1.674 64.906 63.200 0.054 0.000 1.132 48 S HN -0.238 nan 8.310 nan 0.000 0.492 49 V N 2.822 122.794 119.914 0.097 0.000 2.656 49 V HA 0.546 4.666 4.120 0.000 0.000 0.307 49 V C -0.730 175.420 176.094 0.093 0.000 1.051 49 V CA -0.805 61.571 62.300 0.126 0.000 0.893 49 V CB 1.558 33.499 31.823 0.197 0.000 0.999 49 V HN 0.802 nan 8.190 nan 0.000 0.426 50 L N 4.998 126.268 121.223 0.079 0.000 2.278 50 L HA 0.516 4.856 4.340 0.000 0.000 0.287 50 L C 0.065 176.954 176.870 0.031 0.000 1.072 50 L CA 0.213 55.079 54.840 0.042 0.000 0.819 50 L CB 0.560 42.629 42.059 0.017 0.000 1.176 50 L HN 0.590 nan 8.230 nan 0.000 0.435 51 N N 3.328 122.039 118.700 0.018 0.000 2.497 51 N HA 0.367 5.107 4.740 0.000 0.000 0.271 51 N C -0.299 175.201 175.510 -0.015 0.000 1.142 51 N CA -0.040 53.006 53.050 -0.007 0.000 0.965 51 N CB 1.244 39.728 38.487 -0.005 0.000 1.077 51 N HN 0.707 nan 8.380 nan 0.000 0.462 52 T N -0.728 113.808 114.554 -0.030 0.000 2.821 52 T HA 0.525 4.875 4.350 0.000 0.000 0.306 52 T C -0.964 173.713 174.700 -0.039 0.000 1.313 52 T CA -0.666 61.415 62.100 -0.031 0.000 1.012 52 T CB 0.884 69.731 68.868 -0.035 0.000 1.298 52 T HN 0.523 nan 8.240 nan 0.000 0.502 53 T N 0.496 115.029 114.554 -0.034 0.000 2.925 53 T HA 0.787 5.137 4.350 0.000 0.000 0.285 53 T C 0.336 175.016 174.700 -0.033 0.000 1.021 53 T CA -0.558 61.524 62.100 -0.031 0.000 1.042 53 T CB 1.236 70.092 68.868 -0.020 0.000 1.037 53 T HN 0.902 nan 8.240 nan 0.000 0.481 54 A N 0.933 123.736 122.820 -0.029 0.000 2.520 54 A HA 0.544 4.864 4.320 0.000 0.000 0.245 54 A C 1.613 179.193 177.584 -0.007 0.000 1.072 54 A CA 0.305 52.329 52.037 -0.022 0.000 0.761 54 A CB -1.305 17.692 19.000 -0.006 0.000 1.004 54 A HN 2.329 nan 8.150 nan 0.000 0.499 55 G N 1.373 110.172 108.800 -0.001 0.000 2.213 55 G HA2 -0.175 3.785 3.960 0.000 0.000 0.236 55 G HA3 -0.175 3.785 3.960 0.000 0.000 0.236 55 G C 0.685 175.581 174.900 -0.006 0.000 0.991 55 G CA 0.844 45.947 45.100 0.004 0.000 0.629 55 G HN 2.112 nan 8.290 nan 0.000 0.517 56 S N -0.366 115.324 115.700 -0.017 0.000 2.681 56 S HA 0.731 5.201 4.470 0.000 0.000 0.270 56 S C 0.049 174.628 174.600 -0.035 0.000 1.209 56 S CA 0.568 58.754 58.200 -0.024 0.000 0.988 56 S CB 1.851 65.035 63.200 -0.027 0.000 1.006 56 S HN 0.584 nan 8.310 nan 0.000 0.558 57 T N 1.307 115.835 114.554 -0.045 0.000 2.794 57 T HA 0.534 4.884 4.350 0.000 0.000 0.280 57 T C -0.659 173.990 174.700 -0.085 0.000 0.987 57 T CA -0.532 61.526 62.100 -0.070 0.000 0.993 57 T CB 1.158 69.984 68.868 -0.070 0.000 0.939 57 T HN 0.521 nan 8.240 nan 0.000 0.449 58 V N 3.663 123.505 119.914 -0.119 0.000 2.427 58 V HA 0.354 4.474 4.120 0.000 0.000 0.286 58 V C 0.548 176.539 176.094 -0.172 0.000 1.034 58 V CA -0.635 61.589 62.300 -0.126 0.000 0.893 58 V CB 1.754 33.502 31.823 -0.126 0.000 0.982 58 V HN 0.941 nan 8.190 nan 0.000 0.452 59 T N 5.240 119.706 114.554 -0.147 0.000 2.743 59 T HA 0.363 4.713 4.350 0.000 0.000 0.293 59 T C -0.785 173.808 174.700 -0.179 0.000 0.945 59 T CA 0.130 62.094 62.100 -0.227 0.000 1.030 59 T CB -0.012 68.688 68.868 -0.279 0.000 0.912 59 T HN 0.451 nan 8.240 nan 0.000 0.483 60 Y N 2.320 122.510 120.300 -0.183 0.000 2.328 60 Y HA 0.461 5.011 4.550 0.000 0.000 0.337 60 Y C -0.916 175.146 175.900 0.270 0.000 1.008 60 Y CA -1.750 56.415 58.100 0.108 0.000 1.129 60 Y CB 0.875 39.412 38.460 0.128 0.000 1.185 60 Y HN 0.655 nan 8.280 nan 0.000 0.476 61 W N 4.178 125.884 121.300 0.676 0.000 2.469 61 W HA 0.732 5.392 4.660 0.000 0.000 0.320 61 W C -0.493 176.273 176.519 0.412 0.000 1.086 61 W CA -0.629 56.987 57.345 0.452 0.000 1.211 61 W CB 1.322 30.894 29.460 0.188 0.000 1.298 61 W HN 0.668 nan 8.180 nan 0.000 0.525 62 A N 3.355 126.348 122.820 0.288 0.000 2.325 62 A HA 0.608 4.928 4.320 0.000 0.000 0.333 62 A C -0.767 176.804 177.584 -0.020 0.000 1.155 62 A CA -0.692 51.187 52.037 -0.264 0.000 0.814 62 A CB 1.065 19.497 19.000 -0.946 0.000 1.206 62 A HN 0.621 nan 8.150 nan 0.000 0.482 63 N N 1.900 120.579 118.700 -0.035 0.000 2.430 63 N HA 0.349 5.089 4.740 0.000 0.000 0.290 63 N C -2.447 173.124 175.510 0.102 0.000 1.063 63 N CA -1.666 51.413 53.050 0.048 0.000 0.883 63 N CB 2.651 41.174 38.487 0.060 0.000 1.465 63 N HN 0.266 nan 8.380 nan 0.000 0.493 64 P HA 0.035 nan 4.420 nan 0.000 0.221 64 P C -0.790 176.520 177.300 0.016 0.000 1.155 64 P CA 1.049 64.183 63.100 0.056 0.000 0.812 64 P CB 0.448 32.182 31.700 0.057 0.000 0.801 65 D N -3.566 116.803 120.400 -0.053 0.000 2.807 65 D HA 0.159 4.799 4.640 0.000 0.000 0.279 65 D C -1.430 174.565 176.300 -0.508 0.000 1.247 65 D CA -0.861 53.047 54.000 -0.153 0.000 0.749 65 D CB 0.440 41.205 40.800 -0.059 0.000 1.264 65 D HN -0.330 nan 8.370 nan 0.000 0.421 66 V N 1.720 121.287 119.914 -0.579 0.000 2.408 66 V HA 0.307 4.427 4.120 0.000 0.000 0.267 66 V C -0.286 175.485 176.094 -0.539 0.000 1.047 66 V CA 0.006 61.666 62.300 -1.067 0.000 0.937 66 V CB 0.061 31.554 31.823 -0.549 0.000 0.999 66 V HN 0.725 nan 8.190 nan 0.000 0.472 67 Y N 2.964 122.891 120.300 -0.622 0.000 2.499 67 Y HA 0.462 5.012 4.550 0.000 0.000 0.253 67 Y C 0.730 176.481 175.900 -0.248 0.000 1.105 67 Y CA -0.747 57.165 58.100 -0.312 0.000 1.240 67 Y CB -0.014 38.282 38.460 -0.274 0.000 1.289 67 Y HN 0.541 nan 8.280 nan 0.000 0.534 68 H N 4.246 123.166 119.070 -0.249 0.000 2.525 68 H HA 0.310 4.866 4.556 0.000 0.000 0.339 68 H C -2.440 172.752 175.328 -0.227 0.000 1.109 68 H CA -2.420 53.489 56.048 -0.231 0.000 1.352 68 H CB 1.063 30.653 29.762 -0.287 0.000 1.461 68 H HN 0.097 nan 8.280 nan 0.000 0.533 69 P HA 0.264 nan 4.420 nan 0.000 0.271 69 P C 0.196 176.877 177.300 -1.033 0.000 1.216 69 P CA 0.090 62.853 63.100 -0.561 0.000 0.771 69 P CB 1.069 32.628 31.700 -0.234 0.000 0.864 70 G N 2.932 110.540 108.800 -1.987 0.000 2.353 70 G HA2 0.212 4.172 3.960 0.000 0.000 0.308 70 G HA3 0.212 4.172 3.960 0.000 0.000 0.308 70 G C -3.487 170.748 174.900 -1.108 0.000 1.418 70 G CA -0.908 43.102 45.100 -1.816 0.000 0.966 70 G HN 0.374 nan 8.290 nan 0.000 0.638 71 P HA 0.510 nan 4.420 nan 0.000 0.277 71 P C -0.345 176.933 177.300 -0.036 0.000 1.240 71 P CA -0.311 62.761 63.100 -0.047 0.000 0.798 71 P CB 1.830 33.618 31.700 0.147 0.000 0.979 72 V N 3.728 123.672 119.914 0.049 0.000 2.427 72 V HA 0.307 4.427 4.120 0.000 0.000 0.286 72 V C 0.380 176.461 176.094 -0.022 0.000 1.034 72 V CA -0.181 62.091 62.300 -0.047 0.000 0.893 72 V CB 0.985 32.788 31.823 -0.033 0.000 0.982 72 V HN 0.539 nan 8.190 nan 0.000 0.452 73 Q N 3.677 123.330 119.800 -0.244 0.000 2.389 73 Q HA 0.643 4.983 4.340 0.000 0.000 0.277 73 Q C -1.834 173.881 176.000 -0.476 0.000 1.082 73 Q CA -0.592 55.135 55.803 -0.126 0.000 0.810 73 Q CB 3.147 31.930 28.738 0.075 0.000 1.374 73 Q HN 0.600 nan 8.270 nan 0.000 0.422 74 F N 0.863 120.856 119.950 0.071 0.000 2.520 74 F HA 0.545 5.072 4.527 0.000 0.000 0.322 74 F C -0.838 174.972 175.800 0.017 0.000 1.103 74 F CA -0.622 57.391 58.000 0.022 0.000 0.926 74 F CB 1.309 40.301 39.000 -0.013 0.000 1.154 74 F HN 0.417 nan 8.300 nan 0.000 0.453 75 Y N 1.865 122.284 120.300 0.200 0.000 2.570 75 Y HA 0.766 5.316 4.550 0.000 0.000 0.345 75 Y C -0.239 175.794 175.900 0.221 0.000 1.014 75 Y CA -1.263 56.963 58.100 0.210 0.000 1.063 75 Y CB 2.149 40.784 38.460 0.292 0.000 1.272 75 Y HN 0.406 nan 8.280 nan 0.000 0.477 76 M N 1.370 121.009 119.600 0.064 0.000 2.619 76 M HA 0.837 5.317 4.480 0.000 0.000 0.297 76 M C -1.287 174.811 176.300 -0.336 0.000 1.229 76 M CA -0.965 54.257 55.300 -0.130 0.000 0.860 76 M CB 2.732 35.074 32.600 -0.430 0.000 1.741 76 M HN 0.703 nan 8.290 nan 0.000 0.462 77 A N 1.629 124.315 122.820 -0.223 0.000 2.427 77 A HA 0.690 5.010 4.320 0.000 0.000 0.298 77 A C -1.340 176.174 177.584 -0.117 0.000 1.036 77 A CA -0.701 51.151 52.037 -0.308 0.000 0.701 77 A CB 1.598 19.896 19.000 -1.169 0.000 1.250 77 A HN 0.895 nan 8.150 nan 0.000 0.412 78 R N 2.322 122.660 120.500 -0.271 0.000 2.234 78 R HA 0.497 4.837 4.340 0.000 0.000 0.324 78 R C -0.774 174.909 176.300 -1.029 0.000 1.054 78 R CA -0.334 55.246 56.100 -0.867 0.000 0.912 78 R CB 0.668 30.508 30.300 -0.766 0.000 1.030 78 R HN 0.535 nan 8.270 nan 0.000 0.455 79 V N 7.787 127.013 119.914 -1.147 0.000 2.529 79 V HA 0.108 4.228 4.120 0.000 0.000 0.292 79 V C -1.851 173.713 176.094 -0.885 0.000 1.028 79 V CA -1.218 60.216 62.300 -1.443 0.000 1.074 79 V CB 0.782 32.145 31.823 -0.765 0.000 0.958 79 V HN 0.806 nan 8.190 nan 0.000 0.481 80 P HA 0.114 nan 4.420 nan 0.000 0.269 80 P C 0.431 177.558 177.300 -0.289 0.000 1.209 80 P CA -0.213 62.638 63.100 -0.415 0.000 0.776 80 P CB 0.546 32.075 31.700 -0.286 0.000 0.876 81 D N 1.955 122.247 120.400 -0.181 0.000 2.172 81 D HA -0.129 4.511 4.640 0.000 0.000 0.196 81 D C 1.757 178.000 176.300 -0.095 0.000 0.999 81 D CA 1.808 55.743 54.000 -0.108 0.000 0.856 81 D CB -0.668 40.089 40.800 -0.072 0.000 0.934 81 D HN 0.557 nan 8.370 nan 0.000 0.453 82 G N -0.158 108.584 108.800 -0.097 0.000 3.379 82 G HA2 0.155 4.115 3.960 0.000 0.000 0.253 82 G HA3 0.155 4.115 3.960 0.000 0.000 0.253 82 G C 0.100 174.953 174.900 -0.078 0.000 1.262 82 G CA -0.138 44.920 45.100 -0.070 0.000 0.959 82 G HN 0.039 nan 8.290 nan 0.000 0.524 83 E N -0.358 119.765 120.200 -0.129 0.000 2.369 83 E HA 0.364 4.714 4.350 0.000 0.000 0.270 83 E C -1.550 174.954 176.600 -0.159 0.000 0.909 83 E CA -0.790 55.536 56.400 -0.123 0.000 0.775 83 E CB 2.017 31.599 29.700 -0.196 0.000 1.270 83 E HN -0.011 nan 8.360 nan 0.000 0.445 84 D N 2.429 122.772 120.400 -0.096 0.000 2.233 84 D HA 0.092 4.732 4.640 0.000 0.000 0.240 84 D C 0.927 177.177 176.300 -0.083 0.000 1.074 84 D CA -0.359 53.558 54.000 -0.138 0.000 0.838 84 D CB 1.270 42.023 40.800 -0.077 0.000 1.124 84 D HN 0.517 nan 8.370 nan 0.000 0.475 85 I N 4.510 124.960 120.570 -0.200 0.000 2.248 85 I HA -0.293 3.877 4.170 0.000 0.000 0.248 85 I C 1.395 177.553 176.117 0.068 0.000 1.107 85 I CA 1.490 62.764 61.300 -0.044 0.000 1.373 85 I CB -0.084 37.860 38.000 -0.093 0.000 1.055 85 I HN 0.376 nan 8.210 nan 0.000 0.418 86 N N 0.159 118.867 118.700 0.014 0.000 2.381 86 N HA -0.087 4.653 4.740 0.000 0.000 0.182 86 N C 1.680 177.228 175.510 0.062 0.000 1.025 86 N CA 1.456 54.531 53.050 0.042 0.000 0.888 86 N CB -0.216 38.279 38.487 0.012 0.000 0.965 86 N HN 0.619 nan 8.380 nan 0.000 0.438 87 S N -2.337 113.411 115.700 0.079 0.000 2.603 87 S HA 0.124 4.594 4.470 0.000 0.000 0.232 87 S C -0.061 174.619 174.600 0.133 0.000 1.016 87 S CA -0.783 57.466 58.200 0.082 0.000 0.976 87 S CB -0.055 63.178 63.200 0.055 0.000 0.921 87 S HN 0.296 nan 8.310 nan 0.000 0.516 88 W N 2.923 124.212 121.300 -0.018 0.000 2.361 88 W HA 0.589 5.249 4.660 0.000 0.000 0.309 88 W C -0.048 176.482 176.519 0.019 0.000 1.122 88 W CA -0.583 56.754 57.345 -0.014 0.000 1.208 88 W CB 1.032 30.466 29.460 -0.044 0.000 1.246 88 W HN 0.018 nan 8.180 nan 0.000 0.490 89 N N 3.328 121.690 118.700 -0.563 0.000 2.184 89 N HA 0.136 4.876 4.740 0.000 0.000 0.206 89 N C 0.668 175.867 175.510 -0.519 0.000 1.151 89 N CA 0.674 53.504 53.050 -0.368 0.000 0.878 89 N CB 0.974 39.340 38.487 -0.201 0.000 1.014 89 N HN 0.784 nan 8.380 nan 0.000 0.512 90 G N 1.731 109.680 108.800 -1.417 0.000 2.248 90 G HA2 -0.213 3.747 3.960 0.000 0.000 0.263 90 G HA3 -0.213 3.747 3.960 0.000 0.000 0.263 90 G C -0.716 173.995 174.900 -0.314 0.000 1.082 90 G CA -0.239 44.250 45.100 -1.019 0.000 0.863 90 G HN 0.171 nan 8.290 nan 0.000 0.495 91 D N 0.327 120.471 120.400 -0.427 0.000 2.357 91 D HA 0.530 5.170 4.640 0.000 0.000 0.242 91 D C 1.248 177.517 176.300 -0.052 0.000 1.153 91 D CA 1.469 55.378 54.000 -0.153 0.000 0.918 91 D CB 0.921 41.624 40.800 -0.161 0.000 1.181 91 D HN 1.451 nan 8.370 nan 0.000 0.435 92 G N 0.099 108.902 108.800 0.006 0.000 2.750 92 G HA2 0.020 3.980 3.960 0.000 0.000 0.228 92 G HA3 0.020 3.980 3.960 0.000 0.000 0.228 92 G C -0.123 174.821 174.900 0.074 0.000 1.367 92 G CA -0.222 44.895 45.100 0.028 0.000 0.871 92 G HN 0.777 nan 8.290 nan 0.000 0.560 93 A N -0.139 122.717 122.820 0.059 0.000 2.990 93 A HA 0.592 4.912 4.320 0.000 0.000 0.282 93 A C 1.434 179.085 177.584 0.112 0.000 1.688 93 A CA 0.971 53.056 52.037 0.079 0.000 1.391 93 A CB -0.596 18.430 19.000 0.043 0.000 1.112 93 A HN 2.314 nan 8.150 nan 0.000 0.588 94 V N -3.129 116.865 119.914 0.135 0.000 3.432 94 V HA 0.329 4.449 4.120 0.000 0.000 0.298 94 V C -0.081 176.047 176.094 0.057 0.000 1.464 94 V CA -0.560 61.782 62.300 0.070 0.000 1.046 94 V CB -1.001 30.843 31.823 0.034 0.000 0.887 94 V HN 0.588 nan 8.190 nan 0.000 0.441 95 W N 2.109 123.546 121.300 0.227 0.000 2.390 95 W HA 0.716 5.376 4.660 0.000 0.000 0.312 95 W C -0.325 176.437 176.519 0.406 0.000 1.123 95 W CA -1.003 56.512 57.345 0.284 0.000 1.202 95 W CB 1.188 30.813 29.460 0.275 0.000 1.251 95 W HN 0.297 nan 8.180 nan 0.000 0.511 96 F N 0.937 121.208 119.950 0.535 0.000 2.532 96 F HA 0.599 5.126 4.527 0.000 0.000 0.321 96 F C -0.296 175.743 175.800 0.399 0.000 1.089 96 F CA -2.297 55.939 58.000 0.394 0.000 0.926 96 F CB 1.032 40.117 39.000 0.142 0.000 1.168 96 F HN 0.190 nan 8.300 nan 0.000 0.459 97 K N 2.108 122.673 120.400 0.275 0.000 2.276 97 K HA 0.429 4.749 4.320 0.000 0.000 0.283 97 K C 0.383 177.070 176.600 0.145 0.000 1.044 97 K CA -0.152 56.010 56.287 -0.207 0.000 0.944 97 K CB 1.391 33.680 32.500 -0.351 0.000 1.012 97 K HN 0.830 nan 8.250 nan 0.000 0.472 98 V N 1.948 121.934 119.914 0.119 0.000 3.645 98 V HA 0.301 4.421 4.120 0.000 0.000 0.275 98 V C -0.477 175.789 176.094 0.287 0.000 1.356 98 V CA -0.096 62.367 62.300 0.271 0.000 1.051 98 V CB -0.560 31.419 31.823 0.260 0.000 0.828 98 V HN 0.762 nan 8.190 nan 0.000 0.441 99 Y N 1.622 121.981 120.300 0.099 0.000 2.521 99 Y HA 0.644 5.194 4.550 0.000 0.000 0.332 99 Y C -1.266 174.669 175.900 0.059 0.000 1.121 99 Y CA -0.774 57.405 58.100 0.131 0.000 1.037 99 Y CB 1.670 40.297 38.460 0.278 0.000 1.330 99 Y HN 0.524 nan 8.280 nan 0.000 0.452 100 E N 3.281 123.078 120.200 -0.672 0.000 2.392 100 E HA 0.478 4.828 4.350 0.000 0.000 0.279 100 E C -2.000 174.068 176.600 -0.885 0.000 0.964 100 E CA -1.033 55.054 56.400 -0.521 0.000 0.777 100 E CB 2.577 32.144 29.700 -0.222 0.000 1.249 100 E HN 0.484 nan 8.360 nan 0.000 0.449 101 D N 0.507 120.625 120.400 -0.469 0.000 2.442 101 D HA 0.472 5.112 4.640 0.000 0.000 0.254 101 D C -0.893 175.168 176.300 -0.399 0.000 1.069 101 D CA -0.437 53.325 54.000 -0.396 0.000 1.017 101 D CB 0.895 41.731 40.800 0.060 0.000 1.172 101 D HN 0.583 nan 8.370 nan 0.000 0.561 102 H N -1.855 117.248 119.070 0.054 0.000 2.768 102 H HA 0.494 5.050 4.556 0.000 0.000 0.371 102 H C -2.151 173.036 175.328 -0.234 0.000 1.151 102 H CA -1.801 54.251 56.048 0.007 0.000 1.165 102 H CB 2.123 31.907 29.762 0.036 0.000 1.722 102 H HN 0.276 nan 8.280 nan 0.000 0.543 103 P HA 0.088 nan 4.420 nan 0.000 0.274 103 P C -0.474 176.244 177.300 -0.970 0.000 1.246 103 P CA -0.471 61.958 63.100 -1.119 0.000 0.795 103 P CB 0.985 31.468 31.700 -2.027 0.000 1.006 104 T N 1.428 115.489 114.554 -0.821 0.000 2.907 104 T HA 0.483 4.833 4.350 0.000 0.000 0.284 104 T C -0.203 174.049 174.700 -0.746 0.000 1.004 104 T CA 0.060 61.793 62.100 -0.611 0.000 1.063 104 T CB 0.066 68.769 68.868 -0.274 0.000 0.992 104 T HN 0.124 nan 8.240 nan 0.000 0.483 105 F N 1.173 121.039 119.950 -0.139 0.000 2.443 105 F HA 0.733 5.260 4.527 0.000 0.000 0.335 105 F C 0.989 176.747 175.800 -0.071 0.000 1.104 105 F CA -0.249 57.684 58.000 -0.113 0.000 1.013 105 F CB 1.764 40.712 39.000 -0.086 0.000 1.136 105 F HN 0.826 nan 8.300 nan 0.000 0.470 106 G N 0.480 109.342 108.800 0.104 0.000 2.510 106 G HA2 0.429 4.389 3.960 0.000 0.000 0.277 106 G HA3 0.429 4.389 3.960 0.000 0.000 0.277 106 G C 0.277 175.216 174.900 0.066 0.000 1.223 106 G CA -0.100 45.039 45.100 0.065 0.000 0.887 106 G HN 0.689 nan 8.290 nan 0.000 0.485 107 A N -1.490 121.363 122.820 0.054 0.000 1.978 107 A HA 0.230 4.550 4.320 0.000 0.000 0.220 107 A C 1.151 178.784 177.584 0.080 0.000 1.170 107 A CA 1.888 53.965 52.037 0.066 0.000 0.636 107 A CB -0.260 18.775 19.000 0.058 0.000 0.810 107 A HN 0.413 nan 8.150 nan 0.000 0.448 108 Q N -1.361 118.475 119.800 0.060 0.000 2.421 108 Q HA 0.566 4.906 4.340 0.000 0.000 0.280 108 Q C -1.192 174.799 176.000 -0.016 0.000 1.085 108 Q CA -0.543 55.299 55.803 0.065 0.000 0.807 108 Q CB 1.663 30.460 28.738 0.098 0.000 1.405 108 Q HN 0.388 nan 8.270 nan 0.000 0.419 109 L N 1.602 122.787 121.223 -0.063 0.000 2.380 109 L HA 0.380 4.720 4.340 0.000 0.000 0.273 109 L C 0.672 177.357 176.870 -0.310 0.000 1.138 109 L CA -0.238 54.420 54.840 -0.302 0.000 0.832 109 L CB 0.545 42.357 42.059 -0.411 0.000 1.124 109 L HN 0.641 nan 8.230 nan 0.000 0.454 110 T N -1.601 112.680 114.554 -0.456 0.000 2.855 110 T HA 0.546 4.896 4.350 0.000 0.000 0.281 110 T C -1.025 173.372 174.700 -0.505 0.000 1.007 110 T CA -0.720 61.205 62.100 -0.292 0.000 1.009 110 T CB 1.119 69.902 68.868 -0.143 0.000 0.983 110 T HN 0.375 nan 8.240 nan 0.000 0.455 111 W N 2.581 123.826 121.300 -0.092 0.000 2.587 111 W HA 0.450 5.110 4.660 0.000 0.000 0.324 111 W C -1.778 174.727 176.519 -0.023 0.000 1.040 111 W CA -2.502 54.794 57.345 -0.082 0.000 1.222 111 W CB 1.769 31.183 29.460 -0.078 0.000 1.381 111 W HN 0.517 nan 8.180 nan 0.000 0.483 112 P HA -0.060 nan 4.420 nan 0.000 0.253 112 P C 0.894 178.329 177.300 0.225 0.000 1.281 112 P CA 0.866 64.062 63.100 0.161 0.000 0.792 112 P CB 0.183 31.966 31.700 0.138 0.000 1.193 113 S N -2.527 113.350 115.700 0.295 0.000 2.506 113 S HA 0.058 4.528 4.470 0.000 0.000 0.219 113 S C 0.906 175.633 174.600 0.212 0.000 1.031 113 S CA -0.053 58.369 58.200 0.371 0.000 0.911 113 S CB -1.221 62.229 63.200 0.417 0.000 0.812 113 S HN 0.005 nan 8.310 nan 0.000 0.497 114 T N 2.738 117.380 114.554 0.146 0.000 2.871 114 T HA 0.449 4.799 4.350 0.000 0.000 0.296 114 T C 1.360 176.080 174.700 0.033 0.000 0.998 114 T CA 0.886 63.031 62.100 0.075 0.000 1.162 114 T CB 0.211 69.143 68.868 0.107 0.000 0.947 114 T HN 1.022 nan 8.240 nan 0.000 0.536 115 G N 2.942 111.742 108.800 -0.001 0.000 2.179 115 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 115 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 115 G C 0.097 174.968 174.900 -0.048 0.000 0.977 115 G CA 0.060 45.148 45.100 -0.021 0.000 0.641 115 G HN 0.666 nan 8.290 nan 0.000 0.533 116 K N 0.380 120.741 120.400 -0.065 0.000 2.118 116 K HA 0.580 4.900 4.320 0.000 0.000 0.267 116 K C 1.409 177.948 176.600 -0.100 0.000 0.991 116 K CA 0.123 56.299 56.287 -0.184 0.000 0.916 116 K CB 1.284 33.493 32.500 -0.485 0.000 1.041 116 K HN 0.263 nan 8.250 nan 0.000 0.455 117 S N -0.428 115.217 115.700 -0.091 0.000 2.514 117 S HA 0.020 4.490 4.470 0.000 0.000 0.223 117 S C 0.724 175.375 174.600 0.084 0.000 1.046 117 S CA -0.287 57.983 58.200 0.116 0.000 0.914 117 S CB 0.518 63.870 63.200 0.253 0.000 0.807 117 S HN 0.341 nan 8.310 nan 0.000 0.497 118 S N 0.847 116.325 115.700 -0.369 0.000 2.442 118 S HA 0.707 5.177 4.470 0.000 0.000 0.297 118 S C -1.529 172.636 174.600 -0.726 0.000 1.131 118 S CA -0.699 57.042 58.200 -0.765 0.000 1.092 118 S CB 0.048 62.684 63.200 -0.941 0.000 0.998 118 S HN 0.287 nan 8.310 nan 0.000 0.478 119 F N 2.833 122.625 119.950 -0.263 0.000 2.493 119 F HA 0.590 5.117 4.527 0.000 0.000 0.329 119 F C 0.446 176.077 175.800 -0.280 0.000 1.126 119 F CA -0.853 57.076 58.000 -0.118 0.000 0.937 119 F CB 1.756 40.887 39.000 0.219 0.000 1.146 119 F HN 0.685 nan 8.300 nan 0.000 0.442 120 A N 3.516 126.234 122.820 -0.170 0.000 2.347 120 A HA 0.613 4.933 4.320 0.000 0.000 0.287 120 A C -0.695 176.670 177.584 -0.365 0.000 1.199 120 A CA -0.421 51.477 52.037 -0.231 0.000 0.851 120 A CB -0.077 18.831 19.000 -0.153 0.000 1.118 120 A HN 0.541 nan 8.150 nan 0.000 0.525 121 V N 6.295 125.965 119.914 -0.406 0.000 2.328 121 V HA 0.331 4.451 4.120 0.000 0.000 0.278 121 V C -2.189 173.780 176.094 -0.207 0.000 1.021 121 V CA -1.631 60.381 62.300 -0.481 0.000 0.838 121 V CB 1.361 32.754 31.823 -0.716 0.000 0.999 121 V HN 0.824 nan 8.190 nan 0.000 0.447 122 P HA 0.254 nan 4.420 nan 0.000 0.276 122 P C -0.599 176.712 177.300 0.017 0.000 1.264 122 P CA -0.174 62.925 63.100 -0.002 0.000 0.769 122 P CB 0.874 32.618 31.700 0.073 0.000 0.840 123 I N 6.210 126.775 120.570 -0.007 0.000 2.337 123 I HA 0.200 4.370 4.170 0.000 0.000 0.291 123 I C -2.047 174.096 176.117 0.045 0.000 1.046 123 I CA -2.916 58.383 61.300 -0.001 0.000 1.324 123 I CB 0.180 38.147 38.000 -0.054 0.000 1.409 123 I HN 0.092 nan 8.210 nan 0.000 0.494 124 P HA 0.074 nan 4.420 nan 0.000 0.265 124 P C -1.778 175.584 177.300 0.104 0.000 1.193 124 P CA -0.835 62.362 63.100 0.163 0.000 0.765 124 P CB 0.073 31.994 31.700 0.370 0.000 0.823 125 P HA -0.101 nan 4.420 nan 0.000 0.222 125 P C 0.799 178.137 177.300 0.062 0.000 1.153 125 P CA 1.121 64.250 63.100 0.049 0.000 0.798 125 P CB -0.179 31.540 31.700 0.031 0.000 0.796 126 c N -1.096 117.565 118.600 0.103 0.000 2.696 126 c HA 0.372 4.942 4.570 0.000 0.000 0.264 126 c C 1.643 175.799 174.090 0.110 0.000 1.288 126 c CA -1.091 55.301 56.329 0.106 0.000 1.717 126 c CB -2.097 40.487 42.510 0.123 0.000 1.893 126 c HN 0.145 nan 8.230 nan 0.000 0.577 127 I N -0.224 120.414 120.570 0.112 0.000 2.779 127 I HA 0.293 4.463 4.170 0.000 0.000 0.285 127 I C 0.224 176.387 176.117 0.077 0.000 1.134 127 I CA -0.237 61.094 61.300 0.051 0.000 1.398 127 I CB 0.383 38.397 38.000 0.023 0.000 1.404 127 I HN -0.000 nan 8.210 nan 0.000 0.587 128 K N 3.485 123.941 120.400 0.094 0.000 2.448 128 K HA 0.132 4.452 4.320 0.000 0.000 0.278 128 K C 0.154 176.854 176.600 0.167 0.000 1.009 128 K CA -0.115 56.228 56.287 0.093 0.000 0.995 128 K CB 0.563 33.088 32.500 0.043 0.000 0.917 128 K HN 0.697 nan 8.250 nan 0.000 0.481 129 S N 0.862 116.617 115.700 0.091 0.000 2.566 129 S HA 0.349 4.819 4.470 0.000 0.000 0.280 129 S C 0.406 175.052 174.600 0.076 0.000 1.343 129 S CA 0.275 58.524 58.200 0.082 0.000 1.036 129 S CB 0.905 64.114 63.200 0.015 0.000 0.866 129 S HN 0.859 nan 8.310 nan 0.000 0.526 130 G N 0.962 109.794 108.800 0.054 0.000 2.362 130 G HA2 0.217 4.177 3.960 0.000 0.000 0.288 130 G HA3 0.217 4.177 3.960 0.000 0.000 0.288 130 G C -2.015 172.823 174.900 -0.104 0.000 1.305 130 G CA -1.058 44.001 45.100 -0.069 0.000 0.910 130 G HN 0.483 nan 8.290 nan 0.000 0.518 131 Y N -0.353 119.880 120.300 -0.110 0.000 2.299 131 Y HA 0.680 5.230 4.550 0.000 0.000 0.326 131 Y C 0.091 175.870 175.900 -0.202 0.000 1.164 131 Y CA 0.343 58.409 58.100 -0.057 0.000 1.234 131 Y CB 1.231 39.635 38.460 -0.094 0.000 1.219 131 Y HN 0.517 nan 8.280 nan 0.000 0.497 132 Y N 1.452 121.817 120.300 0.109 0.000 2.553 132 Y HA 0.517 5.067 4.550 0.000 0.000 0.347 132 Y C -0.825 175.163 175.900 0.148 0.000 1.019 132 Y CA -1.197 56.946 58.100 0.072 0.000 1.032 132 Y CB 1.523 40.017 38.460 0.056 0.000 1.284 132 Y HN 0.323 nan 8.280 nan 0.000 0.466 133 L N 3.568 124.983 121.223 0.320 0.000 2.307 133 L HA 0.474 4.814 4.340 0.000 0.000 0.282 133 L C -1.039 176.076 176.870 0.407 0.000 1.051 133 L CA -0.877 54.181 54.840 0.364 0.000 0.804 133 L CB 1.292 43.597 42.059 0.410 0.000 1.197 133 L HN 0.388 nan 8.230 nan 0.000 0.431 134 L N 4.663 126.140 121.223 0.422 0.000 2.316 134 L HA 0.435 4.775 4.340 0.000 0.000 0.280 134 L C -0.253 176.905 176.870 0.479 0.000 1.006 134 L CA -0.172 54.924 54.840 0.427 0.000 0.836 134 L CB 1.177 43.433 42.059 0.328 0.000 1.221 134 L HN 0.527 nan 8.230 nan 0.000 0.418 135 R N 4.447 125.198 120.500 0.417 0.000 2.221 135 R HA 0.776 5.116 4.340 0.000 0.000 0.327 135 R C -0.865 175.387 176.300 -0.080 0.000 1.033 135 R CA -0.221 55.933 56.100 0.089 0.000 0.887 135 R CB 1.019 31.149 30.300 -0.282 0.000 1.057 135 R HN 0.825 nan 8.270 nan 0.000 0.455 136 A N 4.047 126.593 122.820 -0.457 0.000 2.301 136 A HA 0.346 4.666 4.320 0.000 0.000 0.312 136 A C -0.771 176.178 177.584 -1.057 0.000 1.182 136 A CA -0.515 50.811 52.037 -1.185 0.000 0.826 136 A CB 0.984 18.663 19.000 -2.201 0.000 1.134 136 A HN 0.870 nan 8.150 nan 0.000 0.501 137 E N 1.700 121.264 120.200 -1.060 0.000 2.308 137 E HA 0.392 4.742 4.350 0.000 0.000 0.275 137 E C -1.583 174.882 176.600 -0.224 0.000 0.890 137 E CA -0.561 55.579 56.400 -0.433 0.000 0.754 137 E CB 1.448 31.029 29.700 -0.199 0.000 1.207 137 E HN 0.626 nan 8.360 nan 0.000 0.426 138 Q N 4.608 124.537 119.800 0.214 0.000 2.356 138 Q HA 0.402 4.742 4.340 0.000 0.000 0.270 138 Q C -1.279 174.786 176.000 0.109 0.000 1.058 138 Q CA -0.795 55.128 55.803 0.200 0.000 0.802 138 Q CB 1.637 30.596 28.738 0.369 0.000 1.303 138 Q HN 0.684 nan 8.270 nan 0.000 0.444 139 I N 2.465 122.960 120.570 -0.126 0.000 2.371 139 I HA 0.327 4.497 4.170 0.000 0.000 0.282 139 I C 0.734 176.649 176.117 -0.338 0.000 1.031 139 I CA -0.827 60.220 61.300 -0.421 0.000 1.180 139 I CB 1.561 39.208 38.000 -0.588 0.000 1.336 139 I HN 0.588 nan 8.210 nan 0.000 0.467 140 G N 6.492 115.173 108.800 -0.199 0.000 2.354 140 G HA2 0.376 4.336 3.960 0.000 0.000 0.266 140 G HA3 0.376 4.336 3.960 0.000 0.000 0.266 140 G C 0.416 175.163 174.900 -0.254 0.000 1.242 140 G CA -0.288 44.762 45.100 -0.083 0.000 0.923 140 G HN 0.707 nan 8.290 nan 0.000 0.476 141 L N 3.264 124.355 121.223 -0.220 0.000 2.728 141 L HA 0.136 4.476 4.340 0.000 0.000 0.238 141 L C 2.025 178.798 176.870 -0.162 0.000 1.143 141 L CA -0.372 54.316 54.840 -0.253 0.000 0.937 141 L CB -0.101 41.793 42.059 -0.275 0.000 1.225 141 L HN 0.791 nan 8.230 nan 0.000 0.507 142 H N 0.476 119.467 119.070 -0.130 0.000 2.491 142 H HA -0.024 4.532 4.556 0.000 0.000 0.290 142 H C 1.195 176.610 175.328 0.144 0.000 1.050 142 H CA 1.646 57.747 56.048 0.088 0.000 1.309 142 H CB -0.195 29.634 29.762 0.112 0.000 1.392 142 H HN 0.341 nan 8.280 nan 0.000 0.554 143 V N -2.628 117.031 119.914 -0.424 0.000 2.909 143 V HA 0.705 4.825 4.120 0.000 0.000 0.362 143 V C 1.375 177.355 176.094 -0.191 0.000 1.356 143 V CA -0.050 62.114 62.300 -0.226 0.000 1.195 143 V CB 0.198 31.863 31.823 -0.265 0.000 1.256 143 V HN 0.409 nan 8.190 nan 0.000 0.567 144 A N 0.950 123.672 122.820 -0.163 0.000 2.278 144 A HA 0.139 4.459 4.320 0.000 0.000 0.212 144 A C 1.963 179.519 177.584 -0.046 0.000 1.213 144 A CA 0.722 52.680 52.037 -0.132 0.000 0.840 144 A CB -0.068 18.837 19.000 -0.158 0.000 0.866 144 A HN 0.694 nan 8.150 nan 0.000 0.489 145 Q N 0.799 120.596 119.800 -0.004 0.000 2.436 145 Q HA -0.036 4.304 4.340 0.000 0.000 0.209 145 Q C 0.516 176.527 176.000 0.019 0.000 0.965 145 Q CA 1.238 57.059 55.803 0.030 0.000 0.910 145 Q CB -0.761 28.023 28.738 0.077 0.000 0.980 145 Q HN 0.573 nan 8.270 nan 0.000 0.491 146 S N -0.544 115.156 115.700 0.000 0.000 2.578 146 S HA 0.585 5.055 4.470 0.000 0.000 0.301 146 S C -0.061 174.536 174.600 -0.004 0.000 1.091 146 S CA -0.917 57.285 58.200 0.002 0.000 1.032 146 S CB 2.000 65.201 63.200 0.003 0.000 1.064 146 S HN 0.023 nan 8.310 nan 0.000 0.508 147 V N 2.316 122.232 119.914 0.004 0.000 2.617 147 V HA 0.397 4.517 4.120 0.000 0.000 0.304 147 V C 1.689 177.788 176.094 0.007 0.000 1.040 147 V CA 1.457 63.761 62.300 0.007 0.000 1.149 147 V CB -0.326 31.503 31.823 0.010 0.000 0.914 147 V HN 1.616 nan 8.190 nan 0.000 0.487 148 G N 4.131 112.941 108.800 0.015 0.000 2.162 148 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 148 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 148 G C 0.915 175.817 174.900 0.003 0.000 0.976 148 G CA 0.528 45.643 45.100 0.025 0.000 0.655 148 G HN 1.295 nan 8.290 nan 0.000 0.533 149 G N 0.344 109.121 108.800 -0.039 0.000 2.464 149 G HA2 0.472 4.432 3.960 0.000 0.000 0.217 149 G HA3 0.472 4.432 3.960 0.000 0.000 0.217 149 G C 1.125 175.887 174.900 -0.231 0.000 1.138 149 G CA 1.240 46.272 45.100 -0.114 0.000 0.793 149 G HN 1.751 nan 8.290 nan 0.000 0.539 150 A N 0.060 122.764 122.820 -0.193 0.000 2.531 150 A HA 0.469 4.789 4.320 0.000 0.000 0.236 150 A C 0.082 177.406 177.584 -0.434 0.000 1.062 150 A CA 0.184 52.018 52.037 -0.339 0.000 0.760 150 A CB 0.152 18.963 19.000 -0.315 0.000 0.995 150 A HN 0.415 nan 8.150 nan 0.000 0.501 151 Q N 0.950 120.357 119.800 -0.654 0.000 2.357 151 Q HA 0.455 4.795 4.340 0.000 0.000 0.266 151 Q C -1.695 173.878 176.000 -0.712 0.000 1.021 151 Q CA -0.039 55.290 55.803 -0.790 0.000 0.784 151 Q CB 1.547 29.611 28.738 -1.124 0.000 1.243 151 Q HN 0.637 nan 8.270 nan 0.000 0.465 152 F N 2.199 121.876 119.950 -0.455 0.000 2.411 152 F HA 0.303 4.830 4.527 0.000 0.000 0.355 152 F C -0.463 175.052 175.800 -0.475 0.000 1.117 152 F CA -0.517 57.276 58.000 -0.345 0.000 1.139 152 F CB 0.552 39.392 39.000 -0.265 0.000 1.120 152 F HN 0.419 nan 8.300 nan 0.000 0.493 153 Y N 4.586 124.995 120.300 0.182 0.000 2.342 153 Y HA 0.651 5.201 4.550 0.000 0.000 0.338 153 Y C -0.124 176.075 175.900 0.498 0.000 0.965 153 Y CA -0.732 57.571 58.100 0.338 0.000 1.159 153 Y CB 0.934 39.525 38.460 0.219 0.000 1.157 153 Y HN 0.370 nan 8.280 nan 0.000 0.486 154 I N 2.716 123.668 120.570 0.636 0.000 2.769 154 I HA 0.648 4.818 4.170 0.000 0.000 0.298 154 I C -0.593 175.815 176.117 0.485 0.000 1.128 154 I CA -0.565 60.932 61.300 0.328 0.000 1.031 154 I CB 2.510 40.528 38.000 0.031 0.000 1.235 154 I HN 0.613 nan 8.210 nan 0.000 0.423 155 S N 3.098 118.929 115.700 0.218 0.000 2.643 155 S HA 0.712 5.182 4.470 0.000 0.000 0.270 155 S C -1.562 173.187 174.600 0.249 0.000 1.166 155 S CA -0.709 57.710 58.200 0.364 0.000 0.815 155 S CB 1.870 65.474 63.200 0.673 0.000 1.139 155 S HN 0.629 nan 8.310 nan 0.000 0.472 156 c N 1.608 120.426 118.600 0.362 0.000 2.482 156 c HA 0.950 5.520 4.570 0.000 0.000 0.317 156 c C 0.582 174.928 174.090 0.427 0.000 1.197 156 c CA -0.236 56.319 56.329 0.377 0.000 1.432 156 c CB 0.505 43.203 42.510 0.313 0.000 2.062 156 c HN 1.158 nan 8.230 nan 0.000 0.471 157 A N 2.910 125.990 122.820 0.434 0.000 2.306 157 A HA 0.727 5.047 4.320 0.000 0.000 0.330 157 A C -0.660 177.074 177.584 0.251 0.000 1.146 157 A CA -0.405 51.793 52.037 0.269 0.000 0.827 157 A CB 0.583 19.622 19.000 0.065 0.000 1.178 157 A HN 0.879 nan 8.150 nan 0.000 0.490 158 Q N 0.599 120.519 119.800 0.200 0.000 2.314 158 Q HA 0.538 4.878 4.340 0.000 0.000 0.259 158 Q C -1.546 174.567 176.000 0.187 0.000 0.951 158 Q CA -0.448 55.483 55.803 0.213 0.000 0.909 158 Q CB 1.553 30.409 28.738 0.196 0.000 1.236 158 Q HN 0.499 nan 8.270 nan 0.000 0.444 159 L N 1.191 122.546 121.223 0.219 0.000 2.342 159 L HA 0.459 4.799 4.340 0.000 0.000 0.271 159 L C -0.320 176.644 176.870 0.156 0.000 1.008 159 L CA -0.215 54.723 54.840 0.162 0.000 0.818 159 L CB 2.259 44.400 42.059 0.137 0.000 1.296 159 L HN 0.469 nan 8.230 nan 0.000 0.427 160 S N 1.801 117.506 115.700 0.008 0.000 2.566 160 S HA 0.672 5.143 4.470 0.000 0.000 0.324 160 S C -0.915 173.596 174.600 -0.150 0.000 1.081 160 S CA -0.496 57.546 58.200 -0.264 0.000 1.105 160 S CB 0.547 63.518 63.200 -0.381 0.000 0.981 160 S HN 0.290 nan 8.310 nan 0.000 0.464 161 V N 5.773 125.635 119.914 -0.086 0.000 2.407 161 V HA 0.561 4.681 4.120 0.000 0.000 0.278 161 V C 0.679 176.743 176.094 -0.050 0.000 1.037 161 V CA -0.480 61.796 62.300 -0.039 0.000 0.900 161 V CB 1.253 33.064 31.823 -0.020 0.000 0.983 161 V HN 0.978 nan 8.190 nan 0.000 0.459 162 T N 0.443 114.967 114.554 -0.050 0.000 2.942 162 T HA 0.692 5.042 4.350 0.000 0.000 0.289 162 T C 0.748 175.437 174.700 -0.019 0.000 1.044 162 T CA -0.096 61.981 62.100 -0.039 0.000 1.023 162 T CB 1.716 70.556 68.868 -0.046 0.000 1.123 162 T HN 1.726 nan 8.240 nan 0.000 0.512 163 G N -0.013 108.780 108.800 -0.011 0.000 2.221 163 G HA2 0.049 4.009 3.960 0.000 0.000 0.265 163 G HA3 0.049 4.009 3.960 0.000 0.000 0.265 163 G C 0.479 175.382 174.900 0.004 0.000 1.041 163 G CA 0.094 45.192 45.100 -0.004 0.000 0.807 163 G HN 1.241 nan 8.290 nan 0.000 0.502 164 G N -1.062 107.745 108.800 0.012 0.000 2.525 164 G HA2 0.792 4.752 3.960 0.000 0.000 0.287 164 G HA3 0.792 4.752 3.960 0.000 0.000 0.287 164 G C 0.878 175.794 174.900 0.026 0.000 1.350 164 G CA 0.066 45.181 45.100 0.025 0.000 1.039 164 G HN 1.121 nan 8.290 nan 0.000 0.513 165 G N -1.594 107.227 108.800 0.036 0.000 3.194 165 G HA2 0.428 4.388 3.960 0.000 0.000 0.160 165 G HA3 0.428 4.388 3.960 0.000 0.000 0.160 165 G C 0.662 175.578 174.900 0.026 0.000 1.267 165 G CA 0.813 45.931 45.100 0.031 0.000 0.962 165 G HN 1.386 nan 8.290 nan 0.000 0.612 166 S N -1.332 114.384 115.700 0.026 0.000 2.960 166 S HA 0.231 4.701 4.470 0.000 0.000 0.256 166 S C 0.024 174.629 174.600 0.008 0.000 1.017 166 S CA -0.079 58.128 58.200 0.012 0.000 1.144 166 S CB 0.292 63.497 63.200 0.008 0.000 1.109 166 S HN 0.362 nan 8.310 nan 0.000 0.638 167 T N 3.140 117.711 114.554 0.028 0.000 2.761 167 T HA 0.415 4.765 4.350 0.000 0.000 0.296 167 T C -0.430 174.228 174.700 -0.069 0.000 0.934 167 T CA 0.056 62.181 62.100 0.041 0.000 1.091 167 T CB 1.090 70.058 68.868 0.167 0.000 0.896 167 T HN 0.342 nan 8.240 nan 0.000 0.515 168 E N 4.700 124.840 120.200 -0.099 0.000 2.115 168 E HA 0.347 4.697 4.350 0.000 0.000 0.282 168 E C -2.473 173.937 176.600 -0.317 0.000 0.987 168 E CA -2.471 53.798 56.400 -0.219 0.000 0.797 168 E CB 0.508 30.134 29.700 -0.124 0.000 1.086 168 E HN 0.231 nan 8.360 nan 0.000 0.397 169 P HA 0.119 nan 4.420 nan 0.000 0.263 169 P C -2.486 174.668 177.300 -0.243 0.000 1.195 169 P CA -0.852 61.776 63.100 -0.786 0.000 0.762 169 P CB 0.245 31.007 31.700 -1.564 0.000 0.799 170 P HA 0.103 nan 4.420 nan 0.000 0.278 170 P C -0.298 177.050 177.300 0.079 0.000 1.266 170 P CA -0.268 62.855 63.100 0.037 0.000 0.807 170 P CB 0.469 32.215 31.700 0.076 0.000 1.094 171 N N -1.687 117.058 118.700 0.075 0.000 2.727 171 N HA -0.165 4.575 4.740 0.000 0.000 0.249 171 N C -0.300 175.287 175.510 0.128 0.000 1.048 171 N CA 0.998 54.103 53.050 0.092 0.000 0.714 171 N CB -1.577 36.970 38.487 0.101 0.000 0.959 171 N HN 0.572 nan 8.380 nan 0.000 0.544 172 K N 0.294 120.773 120.400 0.132 0.000 2.440 172 K HA 0.258 4.578 4.320 0.000 0.000 0.270 172 K C 0.950 177.637 176.600 0.144 0.000 0.980 172 K CA 0.057 56.462 56.287 0.196 0.000 0.953 172 K CB 0.831 33.448 32.500 0.195 0.000 0.925 172 K HN 0.203 nan 8.250 nan 0.000 0.497 173 V N -1.939 118.070 119.914 0.159 0.000 3.046 173 V HA 0.834 4.954 4.120 0.000 0.000 0.316 173 V C -0.606 175.452 176.094 -0.061 0.000 1.104 173 V CA -1.121 61.166 62.300 -0.020 0.000 1.006 173 V CB 1.737 33.463 31.823 -0.161 0.000 1.058 173 V HN 0.821 nan 8.190 nan 0.000 0.440 174 A N 1.445 124.122 122.820 -0.239 0.000 2.320 174 A HA 0.922 5.242 4.320 0.000 0.000 0.334 174 A C -1.220 175.991 177.584 -0.621 0.000 1.147 174 A CA -0.457 51.461 52.037 -0.198 0.000 0.820 174 A CB 0.935 19.875 19.000 -0.101 0.000 1.218 174 A HN 0.840 nan 8.150 nan 0.000 0.482 175 F N 2.261 122.054 119.950 -0.262 0.000 2.496 175 F HA 0.432 4.959 4.527 0.000 0.000 0.341 175 F C -2.064 173.559 175.800 -0.295 0.000 1.134 175 F CA -2.096 55.636 58.000 -0.446 0.000 0.968 175 F CB 2.138 40.682 39.000 -0.759 0.000 1.205 175 F HN 0.349 nan 8.300 nan 0.000 0.436 176 P HA 0.402 nan 4.420 nan 0.000 0.272 176 P C 0.531 177.706 177.300 -0.209 0.000 1.240 176 P CA 0.451 63.462 63.100 -0.149 0.000 0.791 176 P CB 1.586 33.213 31.700 -0.122 0.000 0.978 177 G N -0.219 108.433 108.800 -0.247 0.000 3.288 177 G HA2 -0.139 3.821 3.960 0.000 0.000 0.195 177 G HA3 -0.139 3.821 3.960 0.000 0.000 0.195 177 G C 1.148 175.889 174.900 -0.265 0.000 1.093 177 G CA 0.516 45.482 45.100 -0.223 0.000 0.852 177 G HN 0.631 nan 8.290 nan 0.000 0.453 178 A N -0.441 122.066 122.820 -0.522 0.000 1.969 178 A HA 0.470 4.790 4.320 0.000 0.000 0.218 178 A C 0.815 178.356 177.584 -0.073 0.000 1.169 178 A CA 1.324 53.070 52.037 -0.485 0.000 0.635 178 A CB -0.274 18.066 19.000 -1.101 0.000 0.810 178 A HN 0.594 nan 8.150 nan 0.000 0.445 179 Y N -0.294 119.929 120.300 -0.128 0.000 2.409 179 Y HA 0.557 5.107 4.550 0.000 0.000 0.339 179 Y C 0.537 176.409 175.900 -0.048 0.000 1.033 179 Y CA -1.795 56.281 58.100 -0.041 0.000 1.094 179 Y CB 1.414 39.862 38.460 -0.019 0.000 1.210 179 Y HN 0.156 nan 8.280 nan 0.000 0.456 180 S N 0.229 116.019 115.700 0.150 0.000 2.532 180 S HA 0.704 5.174 4.470 0.000 0.000 0.301 180 S C 0.705 175.342 174.600 0.061 0.000 1.083 180 S CA -0.278 57.965 58.200 0.070 0.000 1.025 180 S CB 1.816 65.041 63.200 0.041 0.000 1.056 180 S HN 0.797 nan 8.310 nan 0.000 0.494 181 A N 1.831 124.677 122.820 0.042 0.000 2.125 181 A HA 0.039 4.359 4.320 0.000 0.000 0.219 181 A C 1.896 179.497 177.584 0.029 0.000 1.156 181 A CA 1.726 53.788 52.037 0.041 0.000 0.671 181 A CB -1.251 17.765 19.000 0.027 0.000 0.794 181 A HN 1.277 nan 8.150 nan 0.000 0.459 182 T N -3.088 111.478 114.554 0.021 0.000 3.092 182 T HA 0.164 4.514 4.350 0.000 0.000 0.258 182 T C -0.205 174.497 174.700 0.004 0.000 1.031 182 T CA -0.277 61.829 62.100 0.011 0.000 0.925 182 T CB -0.226 68.647 68.868 0.008 0.000 1.036 182 T HN 0.175 nan 8.240 nan 0.000 0.544 183 D N 4.128 124.531 120.400 0.005 0.000 2.525 183 D HA 0.074 4.714 4.640 0.000 0.000 0.235 183 D C -1.135 175.145 176.300 -0.033 0.000 1.137 183 D CA -1.650 52.341 54.000 -0.014 0.000 0.868 183 D CB 1.279 42.065 40.800 -0.023 0.000 1.180 183 D HN 0.153 nan 8.370 nan 0.000 0.465 184 P HA -0.085 nan 4.420 nan 0.000 0.222 184 P C 1.065 178.311 177.300 -0.090 0.000 1.147 184 P CA 0.884 63.947 63.100 -0.062 0.000 0.790 184 P CB 0.309 31.961 31.700 -0.079 0.000 0.780 185 G N -1.294 107.411 108.800 -0.159 0.000 3.042 185 G HA2 0.120 4.080 3.960 0.000 0.000 0.212 185 G HA3 0.120 4.080 3.960 0.000 0.000 0.212 185 G C 1.332 176.256 174.900 0.040 0.000 1.166 185 G CA -0.000 44.991 45.100 -0.181 0.000 0.767 185 G HN 0.242 nan 8.290 nan 0.000 0.546 186 I N -0.909 119.653 120.570 -0.014 0.000 3.673 186 I HA 0.276 4.447 4.170 0.000 0.000 0.281 186 I C 0.021 176.131 176.117 -0.012 0.000 1.182 186 I CA -0.103 61.185 61.300 -0.021 0.000 1.391 186 I CB 0.553 38.559 38.000 0.010 0.000 1.383 186 I HN 0.011 nan 8.210 nan 0.000 0.456 187 L N 3.105 124.329 121.223 0.002 0.000 2.272 187 L HA 0.599 4.939 4.340 0.000 0.000 0.284 187 L C -0.746 176.134 176.870 0.016 0.000 1.045 187 L CA 0.020 54.862 54.840 0.004 0.000 0.842 187 L CB 0.651 42.714 42.059 0.007 0.000 1.224 187 L HN 0.080 nan 8.230 nan 0.000 0.430 188 I N 4.010 124.594 120.570 0.023 0.000 2.753 188 I HA 0.314 4.484 4.170 0.000 0.000 0.291 188 I C -1.644 174.497 176.117 0.040 0.000 1.425 188 I CA -0.526 60.804 61.300 0.049 0.000 1.039 188 I CB 1.869 39.939 38.000 0.116 0.000 1.349 188 I HN 0.527 nan 8.210 nan 0.000 0.430 189 N N 7.482 126.212 118.700 0.050 0.000 2.485 189 N HA 0.326 5.066 4.740 0.000 0.000 0.243 189 N C 0.701 176.228 175.510 0.028 0.000 0.987 189 N CA -0.449 52.641 53.050 0.067 0.000 0.940 189 N CB 1.036 39.587 38.487 0.107 0.000 1.122 189 N HN 0.717 nan 8.380 nan 0.000 0.509 190 I N 0.778 121.286 120.570 -0.104 0.000 3.428 190 I HA 0.024 4.194 4.170 0.000 0.000 0.286 190 I C 0.194 176.182 176.117 -0.216 0.000 1.287 190 I CA 0.588 61.779 61.300 -0.182 0.000 1.396 190 I CB -0.157 37.681 38.000 -0.270 0.000 1.062 190 I HN 0.250 nan 8.210 nan 0.000 0.471 191 Y N 0.385 120.777 120.300 0.154 0.000 2.500 191 Y HA 0.268 4.818 4.550 0.000 0.000 0.284 191 Y C 0.259 176.295 175.900 0.225 0.000 1.118 191 Y CA -0.118 58.083 58.100 0.169 0.000 1.241 191 Y CB 0.185 38.739 38.460 0.155 0.000 1.171 191 Y HN 0.257 nan 8.280 nan 0.000 0.540 192 Y N 0.486 120.910 120.300 0.206 0.000 2.376 192 Y HA 0.497 5.047 4.550 0.000 0.000 0.321 192 Y C -3.281 172.679 175.900 0.100 0.000 1.189 192 Y CA -3.395 54.786 58.100 0.136 0.000 1.069 192 Y CB 1.304 39.839 38.460 0.125 0.000 1.292 192 Y HN -0.200 nan 8.280 nan 0.000 0.430 193 P HA 0.153 nan 4.420 nan 0.000 0.268 193 P C -0.736 176.523 177.300 -0.069 0.000 1.204 193 P CA -0.112 62.746 63.100 -0.403 0.000 0.768 193 P CB 0.798 32.276 31.700 -0.370 0.000 0.842 194 V N 6.143 126.092 119.914 0.059 0.000 2.509 194 V HA -0.001 4.119 4.120 0.000 0.000 0.297 194 V C -1.695 174.442 176.094 0.072 0.000 1.014 194 V CA -0.775 61.578 62.300 0.089 0.000 1.127 194 V CB -0.669 31.223 31.823 0.116 0.000 0.925 194 V HN 0.612 nan 8.190 nan 0.000 0.480 195 P HA 0.105 nan 4.420 nan 0.000 0.267 195 P C 0.783 178.168 177.300 0.142 0.000 1.200 195 P CA 0.123 63.298 63.100 0.124 0.000 0.772 195 P CB 0.414 32.253 31.700 0.232 0.000 0.855 196 T N -2.990 111.513 114.554 -0.086 0.000 3.010 196 T HA 0.245 4.595 4.350 0.000 0.000 0.257 196 T C 0.465 174.537 174.700 -1.047 0.000 1.020 196 T CA -0.041 61.822 62.100 -0.395 0.000 0.938 196 T CB -0.183 68.542 68.868 -0.239 0.000 1.049 196 T HN 0.493 nan 8.240 nan 0.000 0.522 197 S N 0.067 115.399 115.700 -0.613 0.000 2.618 197 S HA 0.720 5.190 4.470 0.000 0.000 0.277 197 S C -1.852 172.831 174.600 0.139 0.000 1.138 197 S CA -0.980 56.923 58.200 -0.495 0.000 0.844 197 S CB 2.151 65.182 63.200 -0.282 0.000 1.127 197 S HN 0.332 nan 8.310 nan 0.000 0.474 198 Y N 1.014 121.426 120.300 0.187 0.000 2.396 198 Y HA 0.559 5.109 4.550 0.000 0.000 0.332 198 Y C -1.018 174.981 175.900 0.165 0.000 1.034 198 Y CA -0.438 57.802 58.100 0.233 0.000 1.057 198 Y CB 1.962 40.610 38.460 0.314 0.000 1.220 198 Y HN 0.932 nan 8.280 nan 0.000 0.440 199 Q N 4.732 124.151 119.800 -0.635 0.000 2.430 199 Q HA 0.381 4.721 4.340 0.000 0.000 0.245 199 Q C -1.323 174.321 176.000 -0.593 0.000 1.021 199 Q CA -0.354 55.196 55.803 -0.422 0.000 0.867 199 Q CB 0.203 28.788 28.738 -0.255 0.000 1.210 199 Q HN 0.710 nan 8.270 nan 0.000 0.487 200 N N 5.506 124.074 118.700 -0.221 0.000 2.412 200 N HA 0.110 4.850 4.740 0.000 0.000 0.254 200 N C -2.348 173.160 175.510 -0.004 0.000 1.232 200 N CA -0.505 52.556 53.050 0.017 0.000 0.880 200 N CB 0.314 38.936 38.487 0.226 0.000 1.076 200 N HN 0.512 nan 8.380 nan 0.000 0.458 201 P HA 0.283 nan 4.420 nan 0.000 0.274 201 P C 0.542 178.001 177.300 0.265 0.000 1.237 201 P CA -0.012 63.068 63.100 -0.035 0.000 0.793 201 P CB 0.703 32.139 31.700 -0.440 0.000 0.977 202 G N 1.529 110.572 108.800 0.405 0.000 2.660 202 G HA2 -0.070 3.890 3.960 0.000 0.000 0.247 202 G HA3 -0.070 3.890 3.960 0.000 0.000 0.247 202 G C -2.877 172.215 174.900 0.320 0.000 1.328 202 G CA -0.619 44.805 45.100 0.540 0.000 0.884 202 G HN 0.637 nan 8.290 nan 0.000 0.531 203 P HA 0.546 nan 4.420 nan 0.000 0.274 203 P C 0.384 177.801 177.300 0.195 0.000 1.256 203 P CA 0.461 63.697 63.100 0.228 0.000 0.795 203 P CB 0.385 32.236 31.700 0.252 0.000 1.038 204 A N 0.903 123.820 122.820 0.162 0.000 2.483 204 A HA 0.192 4.512 4.320 0.000 0.000 0.238 204 A C 0.354 178.033 177.584 0.158 0.000 1.070 204 A CA -0.421 51.700 52.037 0.139 0.000 0.770 204 A CB -0.405 18.665 19.000 0.116 0.000 1.008 204 A HN 0.371 nan 8.150 nan 0.000 0.497 205 V N 2.703 122.692 119.914 0.124 0.000 2.557 205 V HA -0.010 4.110 4.120 0.000 0.000 0.301 205 V C 0.388 176.597 176.094 0.192 0.000 1.026 205 V CA 0.409 62.790 62.300 0.135 0.000 1.137 205 V CB -0.529 31.340 31.823 0.076 0.000 0.917 205 V HN 0.671 nan 8.190 nan 0.000 0.484 206 F N 6.165 126.205 119.950 0.149 0.000 2.495 206 F HA 0.472 4.999 4.527 0.000 0.000 0.365 206 F C 0.617 176.484 175.800 0.111 0.000 1.090 206 F CA 0.079 58.165 58.000 0.143 0.000 1.235 206 F CB 0.717 39.845 39.000 0.213 0.000 1.119 206 F HN 0.581 nan 8.300 nan 0.000 0.562 207 S N 5.049 120.236 115.700 -0.855 0.000 2.549 207 S HA 0.655 5.125 4.470 0.000 0.000 0.280 207 S C -0.640 173.383 174.600 -0.962 0.000 1.109 207 S CA -1.032 56.745 58.200 -0.705 0.000 0.905 207 S CB 0.673 63.703 63.200 -0.283 0.000 1.081 207 S HN 0.816 nan 8.310 nan 0.000 0.477 208 c N 0.000 118.264 118.600 -0.560 0.000 2.653 208 c HA 0.000 4.570 4.570 0.000 0.000 0.325 208 c CA 0.000 56.144 56.329 -0.308 0.000 1.963 208 c CB 0.000 42.449 42.510 -0.101 0.000 2.134 208 c HN 0.000 nan 8.230 nan 0.000 0.568