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_C 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 0.000 175.223 175.328 -0.175 0.000 0.993 1 H CA 0.000 55.931 56.048 -0.196 0.000 1.023 1 H CB 0.000 29.890 29.762 0.213 0.000 1.292 2 Y N -0.642 119.573 120.300 -0.141 0.000 2.581 2 Y HA 0.660 5.210 4.550 0.000 0.000 0.337 2 Y C -0.101 175.807 175.900 0.015 0.000 1.108 2 Y CA -1.226 56.803 58.100 -0.120 0.000 1.033 2 Y CB 0.825 39.076 38.460 -0.347 0.000 1.318 2 Y HN 0.421 nan 8.280 nan 0.000 0.459 3 T N -2.900 111.791 114.554 0.227 0.000 2.936 3 T HA 0.490 4.840 4.350 0.000 0.000 0.282 3 T C -1.242 173.569 174.700 0.186 0.000 1.003 3 T CA -0.596 61.701 62.100 0.328 0.000 1.005 3 T CB 1.215 70.362 68.868 0.465 0.000 1.097 3 T HN 0.701 nan 8.240 nan 0.000 0.532 4 W N 2.046 123.577 121.300 0.384 0.000 2.149 4 W HA 0.356 5.016 4.660 -0.000 0.000 0.291 4 W C -1.954 174.696 176.519 0.218 0.000 0.875 4 W CA -2.138 55.405 57.345 0.329 0.000 1.885 4 W CB 1.331 30.939 29.460 0.246 0.000 2.062 4 W HN 0.627 nan 8.180 nan 0.000 0.391 5 P HA 0.070 nan 4.420 nan 0.000 0.239 5 P C 0.040 177.047 177.300 -0.489 0.000 1.188 5 P CA 0.769 63.309 63.100 -0.933 0.000 0.794 5 P CB 0.848 31.988 31.700 -0.934 0.000 0.937 6 R N -0.375 120.121 120.500 -0.007 0.000 2.698 6 R HA 0.529 4.869 4.340 0.000 0.000 0.275 6 R C -0.969 175.409 176.300 0.131 0.000 1.001 6 R CA -0.926 55.183 56.100 0.014 0.000 0.896 6 R CB 2.849 33.120 30.300 -0.048 0.000 1.218 6 R HN -0.214 nan 8.270 nan 0.000 0.462 7 V N -0.027 119.884 119.914 -0.005 0.000 2.715 7 V HA 0.561 4.681 4.120 0.000 0.000 0.310 7 V C 0.375 176.545 176.094 0.127 0.000 1.054 7 V CA -0.959 61.317 62.300 -0.040 0.000 0.928 7 V CB 1.610 33.255 31.823 -0.296 0.000 1.007 7 V HN 0.888 nan 8.190 nan 0.000 0.437 8 N N 2.050 120.861 118.700 0.186 0.000 1.150 8 N HA -0.318 4.422 4.740 0.000 0.000 0.130 8 N C 0.684 176.354 175.510 0.267 0.000 0.650 8 N CA 2.213 55.393 53.050 0.216 0.000 0.910 8 N CB -1.054 37.478 38.487 0.077 0.000 1.255 8 N HN 1.136 nan 8.380 nan 0.000 0.537 9 D N 0.871 121.337 120.400 0.110 0.000 2.342 9 D HA 0.301 4.941 4.640 0.000 0.000 0.221 9 D C 0.501 176.788 176.300 -0.023 0.000 1.101 9 D CA 0.486 54.506 54.000 0.034 0.000 0.837 9 D CB -0.381 40.435 40.800 0.027 0.000 0.938 9 D HN 0.553 nan 8.370 nan 0.000 0.508 10 G N -0.203 108.590 108.800 -0.012 0.000 2.572 10 G HA2 0.503 4.463 3.960 0.000 0.000 0.261 10 G HA3 0.503 4.463 3.960 0.000 0.000 0.261 10 G C 0.073 174.924 174.900 -0.081 0.000 1.197 10 G CA -0.136 44.945 45.100 -0.033 0.000 0.870 10 G HN 0.258 nan 8.290 nan 0.000 0.548 11 A N 0.218 122.995 122.820 -0.071 0.000 2.259 11 A HA 0.502 4.822 4.320 0.000 0.000 0.278 11 A C 0.118 177.619 177.584 -0.137 0.000 1.107 11 A CA -0.535 51.444 52.037 -0.097 0.000 0.828 11 A CB 0.246 19.214 19.000 -0.054 0.000 1.111 11 A HN 0.579 nan 8.150 nan 0.000 0.498 12 D N -0.013 120.272 120.400 -0.192 0.000 2.520 12 D HA 0.077 4.717 4.640 0.000 0.000 0.243 12 D C -0.096 176.042 176.300 -0.268 0.000 1.160 12 D CA 1.124 54.872 54.000 -0.421 0.000 0.877 12 D CB -0.338 40.264 40.800 -0.330 0.000 1.150 12 D HN 0.526 nan 8.370 nan 0.000 0.494 13 W N 0.299 121.631 121.300 0.053 0.000 4.551 13 W HA -0.281 4.379 4.660 0.000 0.000 0.343 13 W C 1.530 178.049 176.519 -0.000 0.000 1.269 13 W CA 0.279 57.635 57.345 0.019 0.000 0.799 13 W CB -1.989 27.431 29.460 -0.066 0.000 2.352 13 W HN 0.549 nan 8.180 nan 0.000 1.462 14 Q N 0.227 120.091 119.800 0.107 0.000 2.084 14 Q HA -0.158 4.182 4.340 0.000 0.000 0.194 14 Q C 1.850 177.902 176.000 0.086 0.000 0.969 14 Q CA 1.617 57.465 55.803 0.076 0.000 0.829 14 Q CB -0.017 28.738 28.738 0.027 0.000 0.904 14 Q HN 0.439 nan 8.270 nan 0.000 0.464 15 Q N -0.558 119.287 119.800 0.074 0.000 2.282 15 Q HA 0.220 4.560 4.340 0.000 0.000 0.206 15 Q C -0.832 175.246 176.000 0.129 0.000 0.878 15 Q CA -0.048 55.807 55.803 0.086 0.000 0.944 15 Q CB 1.745 30.512 28.738 0.048 0.000 1.100 15 Q HN 0.059 nan 8.270 nan 0.000 0.509 16 V N 1.744 121.767 119.914 0.182 0.000 2.398 16 V HA 0.320 4.440 4.120 0.000 0.000 0.286 16 V C 0.091 176.435 176.094 0.416 0.000 1.026 16 V CA -0.909 61.579 62.300 0.313 0.000 0.868 16 V CB 1.533 33.562 31.823 0.344 0.000 0.982 16 V HN 0.189 nan 8.190 nan 0.000 0.443 17 R N 2.981 123.686 120.500 0.342 0.000 2.538 17 R HA 0.090 4.430 4.340 0.000 0.000 0.282 17 R C 0.338 176.759 176.300 0.202 0.000 1.009 17 R CA -0.205 56.035 56.100 0.233 0.000 1.063 17 R CB 0.482 30.889 30.300 0.178 0.000 0.945 17 R HN 0.574 nan 8.270 nan 0.000 0.414 18 K N 2.819 123.184 120.400 -0.058 0.000 2.361 18 K HA 0.043 4.363 4.320 0.000 0.000 0.283 18 K C -0.285 175.949 176.600 -0.610 0.000 1.078 18 K CA -0.131 55.782 56.287 -0.624 0.000 1.041 18 K CB 0.396 32.441 32.500 -0.757 0.000 0.932 18 K HN 0.636 nan 8.250 nan 0.000 0.462 19 A N 4.172 126.480 122.820 -0.852 0.000 2.386 19 A HA 0.048 4.368 4.320 0.000 0.000 0.248 19 A C 0.453 177.768 177.584 -0.447 0.000 1.082 19 A CA -0.403 51.372 52.037 -0.436 0.000 0.789 19 A CB 0.327 19.186 19.000 -0.235 0.000 1.025 19 A HN 0.881 nan 8.150 nan 0.000 0.490 20 D N 0.680 120.832 120.400 -0.413 0.000 2.309 20 D HA -0.132 4.508 4.640 0.000 0.000 0.212 20 D C 1.070 177.133 176.300 -0.395 0.000 0.968 20 D CA 1.531 55.372 54.000 -0.265 0.000 0.882 20 D CB 0.003 40.770 40.800 -0.056 0.000 0.918 20 D HN 0.721 nan 8.370 nan 0.000 0.503 21 N N 0.551 118.784 118.700 -0.777 0.000 2.313 21 N HA -0.081 4.659 4.740 0.000 0.000 0.207 21 N C 1.571 176.973 175.510 -0.180 0.000 1.141 21 N CA -0.249 52.510 53.050 -0.485 0.000 0.830 21 N CB -0.945 37.205 38.487 -0.563 0.000 1.008 21 N HN 0.416 nan 8.380 nan 0.000 0.481 22 W N 0.626 121.745 121.300 -0.303 0.000 2.421 22 W HA -0.072 4.588 4.660 0.000 0.000 0.270 22 W C 0.403 176.951 176.519 0.048 0.000 1.233 22 W CA 0.495 57.776 57.345 -0.106 0.000 1.226 22 W CB -0.493 28.652 29.460 -0.524 0.000 1.121 22 W HN 0.208 nan 8.180 nan 0.000 0.579 23 Q N 0.692 120.085 119.800 -0.679 0.000 2.390 23 Q HA -0.083 4.257 4.340 0.000 0.000 0.216 23 Q C 1.601 177.462 176.000 -0.232 0.000 0.916 23 Q CA 1.428 56.880 55.803 -0.586 0.000 0.911 23 Q CB -0.222 28.007 28.738 -0.847 0.000 1.035 23 Q HN 0.258 nan 8.270 nan 0.000 0.541 24 D N -0.653 119.643 120.400 -0.173 0.000 2.349 24 D HA -0.039 4.601 4.640 0.000 0.000 0.214 24 D C 0.090 176.446 176.300 0.094 0.000 1.063 24 D CA 0.025 54.003 54.000 -0.037 0.000 0.847 24 D CB -0.090 40.681 40.800 -0.049 0.000 0.933 24 D HN 0.012 nan 8.370 nan 0.000 0.513 25 N N 0.002 118.753 118.700 0.085 0.000 2.678 25 N HA -0.144 4.596 4.740 0.000 0.000 0.250 25 N C 0.864 176.433 175.510 0.098 0.000 1.136 25 N CA 1.134 54.279 53.050 0.158 0.000 0.757 25 N CB -1.592 37.041 38.487 0.244 0.000 1.135 25 N HN 0.517 nan 8.380 nan 0.000 0.565 26 G N -0.297 108.522 108.800 0.031 0.000 2.590 26 G HA2 0.343 4.303 3.960 0.000 0.000 0.276 26 G HA3 0.343 4.303 3.960 0.000 0.000 0.276 26 G C -0.073 174.866 174.900 0.065 0.000 1.337 26 G CA 0.310 45.352 45.100 -0.096 0.000 1.030 26 G HN 0.391 nan 8.290 nan 0.000 0.534 27 Y N -3.749 116.523 120.300 -0.047 0.000 2.609 27 Y HA 0.655 5.205 4.550 -0.000 0.000 0.342 27 Y C -0.637 175.084 175.900 -0.299 0.000 1.058 27 Y CA -1.754 56.162 58.100 -0.307 0.000 1.055 27 Y CB 1.036 38.986 38.460 -0.850 0.000 1.292 27 Y HN 0.360 nan 8.280 nan 0.000 0.476 28 V N 1.780 121.475 119.914 -0.365 0.000 2.432 28 V HA 0.465 4.585 4.120 0.000 0.000 0.275 28 V C 0.666 176.805 176.094 0.074 0.000 1.043 28 V CA 0.440 62.531 62.300 -0.350 0.000 0.925 28 V CB 0.835 32.283 31.823 -0.624 0.000 0.985 28 V HN 1.156 nan 8.190 nan 0.000 0.466 29 G N 2.575 111.432 108.800 0.095 0.000 3.044 29 G HA2 0.069 4.029 3.960 0.000 0.000 0.223 29 G HA3 0.069 4.029 3.960 0.000 0.000 0.223 29 G C 0.135 175.071 174.900 0.061 0.000 1.123 29 G CA 0.043 45.253 45.100 0.183 0.000 0.765 29 G HN 0.631 nan 8.290 nan 0.000 0.546 30 D N 1.072 121.442 120.400 -0.050 0.000 2.453 30 D HA 0.222 4.862 4.640 0.000 0.000 0.238 30 D C 1.625 177.825 176.300 -0.167 0.000 1.088 30 D CA -0.643 53.309 54.000 -0.079 0.000 0.854 30 D CB 1.762 42.516 40.800 -0.076 0.000 1.076 30 D HN 0.003 nan 8.370 nan 0.000 0.533 31 V N 2.104 121.922 119.914 -0.160 0.000 3.141 31 V HA -0.050 4.070 4.120 0.000 0.000 0.265 31 V C 1.526 177.527 176.094 -0.155 0.000 1.126 31 V CA 1.909 64.075 62.300 -0.224 0.000 1.141 31 V CB -1.115 30.639 31.823 -0.115 0.000 0.743 31 V HN 0.647 nan 8.190 nan 0.000 0.492 32 T N -2.532 111.954 114.554 -0.113 0.000 3.086 32 T HA 0.163 4.513 4.350 0.000 0.000 0.250 32 T C 1.010 175.648 174.700 -0.102 0.000 1.074 32 T CA 0.637 62.681 62.100 -0.094 0.000 0.988 32 T CB -0.173 68.657 68.868 -0.063 0.000 0.988 32 T HN 0.595 nan 8.240 nan 0.000 0.530 33 S N 1.958 117.582 115.700 -0.127 0.000 2.580 33 S HA 0.310 4.780 4.470 0.000 0.000 0.274 33 S C -1.573 172.948 174.600 -0.132 0.000 1.329 33 S CA -1.326 56.801 58.200 -0.121 0.000 1.036 33 S CB 1.113 64.231 63.200 -0.136 0.000 0.919 33 S HN 0.009 nan 8.310 nan 0.000 0.515 34 P HA -0.128 nan 4.420 nan 0.000 0.218 34 P C 1.121 178.351 177.300 -0.116 0.000 1.146 34 P CA 1.270 64.315 63.100 -0.092 0.000 0.813 34 P CB 0.037 31.701 31.700 -0.059 0.000 0.778 35 Q N -1.326 118.395 119.800 -0.132 0.000 2.291 35 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 35 Q C 1.937 177.751 176.000 -0.310 0.000 0.976 35 Q CA 0.671 56.373 55.803 -0.168 0.000 0.875 35 Q CB -0.634 27.986 28.738 -0.198 0.000 0.927 35 Q HN 0.232 nan 8.270 nan 0.000 0.450 36 I N 0.719 121.087 120.570 -0.336 0.000 2.567 36 I HA -0.253 3.917 4.170 0.000 0.000 0.257 36 I C 2.198 177.994 176.117 -0.535 0.000 1.184 36 I CA 1.178 62.207 61.300 -0.451 0.000 1.451 36 I CB -0.172 37.579 38.000 -0.415 0.000 1.089 36 I HN 0.062 nan 8.210 nan 0.000 0.441 37 R N -0.764 119.491 120.500 -0.408 0.000 2.052 37 R HA -0.041 4.299 4.340 0.000 0.000 0.224 37 R C 1.188 177.210 176.300 -0.464 0.000 1.165 37 R CA 1.953 57.740 56.100 -0.522 0.000 0.939 37 R CB -0.240 29.903 30.300 -0.261 0.000 0.834 37 R HN 0.390 nan 8.270 nan 0.000 0.435 38 c N -0.144 118.345 118.600 -0.185 0.000 3.365 38 c HA 0.368 4.938 4.570 0.000 0.000 0.266 38 c C -0.590 173.592 174.090 0.153 0.000 1.631 38 c CA -0.848 55.470 56.329 -0.017 0.000 1.789 38 c CB -0.837 41.715 42.510 0.070 0.000 3.088 38 c HN 0.716 nan 8.230 nan 0.000 0.547 39 F N 2.131 122.035 119.950 -0.076 0.000 3.091 39 F HA -0.189 4.338 4.527 -0.000 0.000 0.288 39 F C 0.108 175.890 175.800 -0.030 0.000 0.907 39 F CA 1.034 59.012 58.000 -0.036 0.000 1.028 39 F CB -1.546 37.473 39.000 0.031 0.000 1.022 39 F HN 0.481 nan 8.300 nan 0.000 0.665 40 Q N -0.385 119.526 119.800 0.185 0.000 2.303 40 Q HA 0.673 5.013 4.340 0.000 0.000 0.267 40 Q C 0.917 176.951 176.000 0.056 0.000 1.011 40 Q CA 0.127 55.989 55.803 0.098 0.000 0.740 40 Q CB 1.664 30.432 28.738 0.050 0.000 1.250 40 Q HN 0.236 nan 8.270 nan 0.000 0.458 41 A N 2.215 125.069 122.820 0.056 0.000 1.940 41 A HA -0.071 4.249 4.320 0.000 0.000 0.219 41 A C 0.810 178.397 177.584 0.004 0.000 1.176 41 A CA 1.377 53.426 52.037 0.021 0.000 0.631 41 A CB 0.198 19.211 19.000 0.021 0.000 0.814 41 A HN 0.552 nan 8.150 nan 0.000 0.446 42 T N 1.286 115.843 114.554 0.006 0.000 2.840 42 T HA 0.512 4.862 4.350 0.000 0.000 0.287 42 T C -2.916 171.783 174.700 -0.002 0.000 0.991 42 T CA -1.050 61.048 62.100 -0.003 0.000 0.964 42 T CB 1.730 70.594 68.868 -0.005 0.000 0.954 42 T HN 0.001 nan 8.240 nan 0.000 0.438 43 P HA 0.315 nan 4.420 nan 0.000 0.265 43 P C -0.734 176.568 177.300 0.003 0.000 1.193 43 P CA -0.136 62.967 63.100 0.005 0.000 0.765 43 P CB 0.532 32.230 31.700 -0.004 0.000 0.823 44 S N 2.870 118.576 115.700 0.009 0.000 2.614 44 S HA 0.520 4.990 4.470 0.000 0.000 0.275 44 S C -2.939 171.674 174.600 0.022 0.000 1.161 44 S CA -1.607 56.593 58.200 0.001 0.000 0.969 44 S CB 1.018 64.201 63.200 -0.029 0.000 1.059 44 S HN 0.157 nan 8.310 nan 0.000 0.482 45 P HA 0.341 nan 4.420 nan 0.000 0.272 45 P C -0.675 176.659 177.300 0.057 0.000 1.230 45 P CA -0.374 62.760 63.100 0.057 0.000 0.788 45 P CB 0.515 32.244 31.700 0.048 0.000 0.949 46 A N 3.314 126.189 122.820 0.092 0.000 2.371 46 A HA 0.383 4.703 4.320 0.000 0.000 0.257 46 A C -1.280 176.347 177.584 0.072 0.000 1.089 46 A CA -1.261 50.836 52.037 0.100 0.000 0.794 46 A CB -0.623 18.462 19.000 0.142 0.000 1.029 46 A HN 0.423 nan 8.150 nan 0.000 0.488 47 P HA 0.018 nan 4.420 nan 0.000 0.230 47 P C 0.169 177.499 177.300 0.049 0.000 1.158 47 P CA 0.892 64.018 63.100 0.043 0.000 0.769 47 P CB 0.279 31.999 31.700 0.032 0.000 0.807 48 S N -1.420 114.319 115.700 0.065 0.000 2.667 48 S HA 0.550 5.020 4.470 0.000 0.000 0.292 48 S C -0.761 173.893 174.600 0.090 0.000 1.126 48 S CA -0.642 57.598 58.200 0.067 0.000 0.881 48 S CB 2.231 65.464 63.200 0.055 0.000 1.132 48 S HN -0.283 nan 8.310 nan 0.000 0.492 49 V N 1.973 121.947 119.914 0.099 0.000 2.656 49 V HA 0.483 4.603 4.120 0.000 0.000 0.307 49 V C -0.936 175.215 176.094 0.096 0.000 1.051 49 V CA -0.741 61.637 62.300 0.131 0.000 0.893 49 V CB 1.648 33.596 31.823 0.208 0.000 0.999 49 V HN 0.720 nan 8.190 nan 0.000 0.426 50 L N 4.990 126.261 121.223 0.081 0.000 2.278 50 L HA 0.508 4.848 4.340 0.000 0.000 0.287 50 L C 0.071 176.961 176.870 0.032 0.000 1.072 50 L CA 0.247 55.113 54.840 0.044 0.000 0.819 50 L CB 0.522 42.593 42.059 0.019 0.000 1.176 50 L HN 0.592 nan 8.230 nan 0.000 0.435 51 N N 3.331 122.041 118.700 0.017 0.000 2.458 51 N HA 0.371 5.111 4.740 0.000 0.000 0.270 51 N C -0.282 175.219 175.510 -0.016 0.000 1.102 51 N CA -0.050 52.995 53.050 -0.007 0.000 0.967 51 N CB 1.274 39.758 38.487 -0.006 0.000 1.078 51 N HN 0.712 nan 8.380 nan 0.000 0.471 52 T N -0.745 113.791 114.554 -0.030 0.000 2.792 52 T HA 0.559 4.909 4.350 0.000 0.000 0.303 52 T C -0.995 173.681 174.700 -0.040 0.000 1.310 52 T CA -0.645 61.436 62.100 -0.032 0.000 1.007 52 T CB 0.898 69.744 68.868 -0.036 0.000 1.335 52 T HN 0.519 nan 8.240 nan 0.000 0.504 53 T N 0.361 114.894 114.554 -0.035 0.000 2.895 53 T HA 0.791 5.141 4.350 0.000 0.000 0.283 53 T C 0.272 174.950 174.700 -0.036 0.000 1.014 53 T CA -0.565 61.515 62.100 -0.033 0.000 1.037 53 T CB 1.262 70.117 68.868 -0.023 0.000 1.006 53 T HN 0.904 nan 8.240 nan 0.000 0.468 54 A N 0.957 123.759 122.820 -0.031 0.000 2.520 54 A HA 0.546 4.866 4.320 0.000 0.000 0.245 54 A C 1.614 179.192 177.584 -0.010 0.000 1.072 54 A CA 0.322 52.344 52.037 -0.024 0.000 0.761 54 A CB -1.304 17.692 19.000 -0.008 0.000 1.004 54 A HN 2.346 nan 8.150 nan 0.000 0.499 55 G N 1.459 110.257 108.800 -0.004 0.000 2.194 55 G HA2 -0.178 3.782 3.960 0.000 0.000 0.236 55 G HA3 -0.178 3.782 3.960 0.000 0.000 0.236 55 G C 0.639 175.533 174.900 -0.011 0.000 0.987 55 G CA 0.806 45.906 45.100 -0.001 0.000 0.635 55 G HN 2.064 nan 8.290 nan 0.000 0.520 56 S N -0.409 115.278 115.700 -0.022 0.000 2.681 56 S HA 0.740 5.210 4.470 0.000 0.000 0.270 56 S C 0.024 174.599 174.600 -0.042 0.000 1.209 56 S CA 0.430 58.612 58.200 -0.029 0.000 0.988 56 S CB 1.879 65.060 63.200 -0.031 0.000 1.006 56 S HN 0.551 nan 8.310 nan 0.000 0.558 57 T N 1.268 115.791 114.554 -0.052 0.000 2.794 57 T HA 0.532 4.882 4.350 0.000 0.000 0.280 57 T C -0.623 174.023 174.700 -0.089 0.000 0.987 57 T CA -0.528 61.525 62.100 -0.078 0.000 0.993 57 T CB 1.130 69.949 68.868 -0.082 0.000 0.939 57 T HN 0.509 nan 8.240 nan 0.000 0.449 58 V N 3.690 123.532 119.914 -0.121 0.000 2.427 58 V HA 0.360 4.480 4.120 0.000 0.000 0.286 58 V C 0.532 176.524 176.094 -0.169 0.000 1.034 58 V CA -0.641 61.584 62.300 -0.125 0.000 0.893 58 V CB 1.773 33.522 31.823 -0.125 0.000 0.982 58 V HN 0.942 nan 8.190 nan 0.000 0.452 59 T N 5.183 119.651 114.554 -0.144 0.000 2.743 59 T HA 0.373 4.723 4.350 0.000 0.000 0.293 59 T C -0.810 173.791 174.700 -0.165 0.000 0.945 59 T CA 0.102 62.069 62.100 -0.220 0.000 1.030 59 T CB 0.057 68.752 68.868 -0.289 0.000 0.912 59 T HN 0.452 nan 8.240 nan 0.000 0.483 60 Y N 2.316 122.522 120.300 -0.158 0.000 2.331 60 Y HA 0.457 5.007 4.550 0.000 0.000 0.338 60 Y C -0.957 175.124 175.900 0.302 0.000 0.992 60 Y CA -1.811 56.370 58.100 0.135 0.000 1.121 60 Y CB 0.856 39.416 38.460 0.167 0.000 1.184 60 Y HN 0.657 nan 8.280 nan 0.000 0.469 61 W N 4.287 126.001 121.300 0.689 0.000 2.433 61 W HA 0.725 5.385 4.660 -0.000 0.000 0.315 61 W C -0.460 176.311 176.519 0.420 0.000 1.087 61 W CA -0.631 56.992 57.345 0.463 0.000 1.205 61 W CB 1.275 30.853 29.460 0.197 0.000 1.288 61 W HN 0.672 nan 8.180 nan 0.000 0.504 62 A N 3.061 126.054 122.820 0.288 0.000 2.312 62 A HA 0.628 4.948 4.320 0.000 0.000 0.328 62 A C -1.007 176.567 177.584 -0.017 0.000 1.158 62 A CA -0.735 51.143 52.037 -0.265 0.000 0.821 62 A CB 0.931 19.374 19.000 -0.929 0.000 1.170 62 A HN 0.713 nan 8.150 nan 0.000 0.490 63 N N 1.488 120.171 118.700 -0.028 0.000 2.410 63 N HA 0.500 5.240 4.740 0.000 0.000 0.287 63 N C -2.086 173.485 175.510 0.102 0.000 1.044 63 N CA -1.695 51.386 53.050 0.051 0.000 0.881 63 N CB 2.446 40.971 38.487 0.064 0.000 1.405 63 N HN 0.273 nan 8.380 nan 0.000 0.490 64 P HA 0.036 nan 4.420 nan 0.000 0.221 64 P C -0.897 176.411 177.300 0.012 0.000 1.155 64 P CA 1.171 64.304 63.100 0.053 0.000 0.812 64 P CB 0.241 31.972 31.700 0.051 0.000 0.801 65 D N -2.872 117.493 120.400 -0.059 0.000 2.808 65 D HA 0.061 4.701 4.640 0.000 0.000 0.294 65 D C -1.310 174.662 176.300 -0.546 0.000 1.278 65 D CA -0.666 53.234 54.000 -0.167 0.000 0.756 65 D CB 1.141 41.898 40.800 -0.071 0.000 1.271 65 D HN -0.313 nan 8.370 nan 0.000 0.425 66 V N 1.701 121.253 119.914 -0.603 0.000 2.385 66 V HA 0.200 4.320 4.120 0.000 0.000 0.269 66 V C 0.006 175.774 176.094 -0.544 0.000 1.043 66 V CA -0.106 61.544 62.300 -1.083 0.000 0.906 66 V CB -0.105 31.397 31.823 -0.534 0.000 0.995 66 V HN 0.637 nan 8.190 nan 0.000 0.467 67 Y N 2.914 122.838 120.300 -0.628 0.000 2.432 67 Y HA 0.464 5.014 4.550 -0.000 0.000 0.252 67 Y C 0.749 176.505 175.900 -0.240 0.000 1.097 67 Y CA -0.735 57.177 58.100 -0.313 0.000 1.250 67 Y CB 0.007 38.303 38.460 -0.273 0.000 1.245 67 Y HN 0.534 nan 8.280 nan 0.000 0.522 68 H N 4.214 123.131 119.070 -0.255 0.000 2.525 68 H HA 0.307 4.863 4.556 0.000 0.000 0.339 68 H C -2.431 172.778 175.328 -0.199 0.000 1.109 68 H CA -2.440 53.463 56.048 -0.241 0.000 1.352 68 H CB 1.062 30.628 29.762 -0.326 0.000 1.461 68 H HN 0.093 nan 8.280 nan 0.000 0.533 69 P HA 0.251 nan 4.420 nan 0.000 0.271 69 P C 0.198 176.982 177.300 -0.859 0.000 1.216 69 P CA 0.117 62.977 63.100 -0.399 0.000 0.771 69 P CB 1.012 32.632 31.700 -0.134 0.000 0.864 70 G N 3.006 110.776 108.800 -1.717 0.000 2.350 70 G HA2 0.216 4.176 3.960 0.000 0.000 0.304 70 G HA3 0.216 4.176 3.960 0.000 0.000 0.304 70 G C -3.494 170.752 174.900 -1.089 0.000 1.421 70 G CA -0.910 43.165 45.100 -1.709 0.000 0.934 70 G HN 0.368 nan 8.290 nan 0.000 0.632 71 P HA 0.489 nan 4.420 nan 0.000 0.279 71 P C -0.218 177.057 177.300 -0.042 0.000 1.239 71 P CA -0.276 62.775 63.100 -0.081 0.000 0.789 71 P CB 1.817 33.586 31.700 0.116 0.000 0.933 72 V N 4.286 124.229 119.914 0.049 0.000 2.439 72 V HA 0.271 4.391 4.120 0.000 0.000 0.282 72 V C 0.478 176.545 176.094 -0.046 0.000 1.039 72 V CA -0.076 62.189 62.300 -0.059 0.000 0.913 72 V CB 0.803 32.578 31.823 -0.080 0.000 0.983 72 V HN 0.543 nan 8.190 nan 0.000 0.460 73 Q N 3.659 123.300 119.800 -0.265 0.000 2.389 73 Q HA 0.622 4.962 4.340 0.000 0.000 0.277 73 Q C -1.816 173.904 176.000 -0.467 0.000 1.082 73 Q CA -0.570 55.138 55.803 -0.158 0.000 0.810 73 Q CB 3.068 31.836 28.738 0.049 0.000 1.374 73 Q HN 0.600 nan 8.270 nan 0.000 0.422 74 F N 0.906 120.889 119.950 0.055 0.000 2.532 74 F HA 0.557 5.084 4.527 0.000 0.000 0.321 74 F C -0.802 174.997 175.800 -0.000 0.000 1.089 74 F CA -0.627 57.387 58.000 0.024 0.000 0.926 74 F CB 1.300 40.312 39.000 0.021 0.000 1.168 74 F HN 0.414 nan 8.300 nan 0.000 0.459 75 Y N 1.855 122.280 120.300 0.209 0.000 2.570 75 Y HA 0.748 5.298 4.550 0.000 0.000 0.345 75 Y C -0.261 175.773 175.900 0.225 0.000 1.014 75 Y CA -1.236 56.991 58.100 0.212 0.000 1.063 75 Y CB 2.177 40.807 38.460 0.284 0.000 1.272 75 Y HN 0.400 nan 8.280 nan 0.000 0.477 76 M N 1.528 121.162 119.600 0.057 0.000 2.644 76 M HA 0.846 5.325 4.480 0.000 0.000 0.304 76 M C -1.224 174.879 176.300 -0.329 0.000 1.215 76 M CA -0.983 54.238 55.300 -0.131 0.000 0.871 76 M CB 2.673 35.016 32.600 -0.428 0.000 1.740 76 M HN 0.708 nan 8.290 nan 0.000 0.464 77 A N 1.680 124.375 122.820 -0.209 0.000 2.427 77 A HA 0.686 5.006 4.320 0.000 0.000 0.298 77 A C -1.323 176.192 177.584 -0.114 0.000 1.036 77 A CA -0.712 51.136 52.037 -0.315 0.000 0.701 77 A CB 1.624 19.900 19.000 -1.205 0.000 1.250 77 A HN 0.897 nan 8.150 nan 0.000 0.412 78 R N 2.317 122.659 120.500 -0.263 0.000 2.254 78 R HA 0.505 4.845 4.340 0.000 0.000 0.318 78 R C -0.809 174.872 176.300 -1.033 0.000 1.031 78 R CA -0.348 55.234 56.100 -0.863 0.000 0.905 78 R CB 0.740 30.577 30.300 -0.771 0.000 1.050 78 R HN 0.537 nan 8.270 nan 0.000 0.456 79 V N 7.605 126.825 119.914 -1.156 0.000 2.529 79 V HA 0.118 4.238 4.120 0.000 0.000 0.292 79 V C -1.859 173.702 176.094 -0.888 0.000 1.028 79 V CA -1.279 60.145 62.300 -1.460 0.000 1.074 79 V CB 0.772 32.125 31.823 -0.782 0.000 0.958 79 V HN 0.799 nan 8.190 nan 0.000 0.481 80 P HA 0.096 nan 4.420 nan 0.000 0.269 80 P C 0.529 177.657 177.300 -0.288 0.000 1.215 80 P CA -0.184 62.668 63.100 -0.414 0.000 0.780 80 P CB 0.540 32.070 31.700 -0.284 0.000 0.898 81 D N 2.188 122.481 120.400 -0.179 0.000 2.149 81 D HA -0.152 4.488 4.640 0.000 0.000 0.194 81 D C 2.082 178.328 176.300 -0.091 0.000 1.001 81 D CA 2.072 56.008 54.000 -0.106 0.000 0.849 81 D CB -0.750 40.008 40.800 -0.071 0.000 0.939 81 D HN 0.582 nan 8.370 nan 0.000 0.449 82 G N -0.158 108.587 108.800 -0.092 0.000 2.534 82 G HA2 -0.121 3.839 3.960 0.000 0.000 0.217 82 G HA3 -0.121 3.839 3.960 0.000 0.000 0.217 82 G C 0.758 175.611 174.900 -0.078 0.000 1.128 82 G CA 0.097 45.157 45.100 -0.067 0.000 0.784 82 G HN 0.173 nan 8.290 nan 0.000 0.542 83 E N -0.027 120.097 120.200 -0.126 0.000 2.248 83 E HA 0.384 4.734 4.350 0.000 0.000 0.272 83 E C -1.091 175.416 176.600 -0.155 0.000 1.008 83 E CA -0.702 55.626 56.400 -0.120 0.000 0.856 83 E CB 1.209 30.793 29.700 -0.193 0.000 1.120 83 E HN -0.002 nan 8.360 nan 0.000 0.397 84 D N 2.475 122.818 120.400 -0.095 0.000 2.232 84 D HA 0.077 4.717 4.640 0.000 0.000 0.242 84 D C 0.891 177.138 176.300 -0.087 0.000 1.093 84 D CA -0.192 53.724 54.000 -0.140 0.000 0.845 84 D CB 0.918 41.670 40.800 -0.080 0.000 1.124 84 D HN 0.570 nan 8.370 nan 0.000 0.467 85 I N 3.915 124.360 120.570 -0.208 0.000 2.315 85 I HA -0.295 3.875 4.170 0.000 0.000 0.251 85 I C 1.307 177.462 176.117 0.063 0.000 1.125 85 I CA 1.024 62.297 61.300 -0.046 0.000 1.392 85 I CB 0.123 38.072 38.000 -0.085 0.000 1.065 85 I HN 0.370 nan 8.210 nan 0.000 0.424 86 N N 0.325 119.028 118.700 0.006 0.000 2.381 86 N HA -0.110 4.630 4.740 0.000 0.000 0.182 86 N C 1.688 177.233 175.510 0.057 0.000 1.025 86 N CA 1.573 54.645 53.050 0.036 0.000 0.888 86 N CB -0.092 38.398 38.487 0.006 0.000 0.965 86 N HN 0.511 nan 8.380 nan 0.000 0.438 87 S N -2.299 113.445 115.700 0.074 0.000 2.559 87 S HA 0.119 4.589 4.470 0.000 0.000 0.226 87 S C -0.018 174.660 174.600 0.130 0.000 1.000 87 S CA -0.769 57.477 58.200 0.078 0.000 0.948 87 S CB -0.057 63.174 63.200 0.052 0.000 0.870 87 S HN 0.292 nan 8.310 nan 0.000 0.497 88 W N 2.975 124.263 121.300 -0.021 0.000 2.338 88 W HA 0.580 5.240 4.660 0.000 0.000 0.307 88 W C -0.003 176.525 176.519 0.016 0.000 1.167 88 W CA -0.559 56.776 57.345 -0.017 0.000 1.208 88 W CB 0.955 30.387 29.460 -0.046 0.000 1.228 88 W HN 0.033 nan 8.180 nan 0.000 0.499 89 N N 3.349 121.719 118.700 -0.551 0.000 2.171 89 N HA 0.133 4.873 4.740 0.000 0.000 0.212 89 N C 0.660 175.872 175.510 -0.496 0.000 1.184 89 N CA 0.672 53.507 53.050 -0.358 0.000 0.888 89 N CB 0.987 39.355 38.487 -0.198 0.000 1.038 89 N HN 0.781 nan 8.380 nan 0.000 0.517 90 G N 1.751 109.739 108.800 -1.352 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 -0.696 174.017 174.900 -0.312 0.000 1.082 90 G CA -0.231 44.278 45.100 -0.986 0.000 0.863 90 G HN 0.175 nan 8.290 nan 0.000 0.495 91 D N 0.332 120.477 120.400 -0.426 0.000 2.357 91 D HA 0.528 5.168 4.640 0.000 0.000 0.242 91 D C 1.255 177.518 176.300 -0.062 0.000 1.153 91 D CA 1.459 55.365 54.000 -0.157 0.000 0.918 91 D CB 0.888 41.590 40.800 -0.164 0.000 1.181 91 D HN 1.450 nan 8.370 nan 0.000 0.435 92 G N 0.069 108.868 108.800 -0.003 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 -0.124 174.814 174.900 0.062 0.000 1.367 92 G CA -0.215 44.896 45.100 0.018 0.000 0.871 92 G HN 0.783 nan 8.290 nan 0.000 0.560 93 A N -0.135 122.715 122.820 0.050 0.000 2.990 93 A HA 0.592 4.912 4.320 0.000 0.000 0.282 93 A C 1.444 179.089 177.584 0.101 0.000 1.688 93 A CA 0.964 53.042 52.037 0.069 0.000 1.391 93 A CB -0.581 18.440 19.000 0.034 0.000 1.112 93 A HN 2.312 nan 8.150 nan 0.000 0.588 94 V N -3.149 116.835 119.914 0.117 0.000 3.432 94 V HA 0.326 4.446 4.120 0.000 0.000 0.298 94 V C -0.069 176.043 176.094 0.030 0.000 1.464 94 V CA -0.539 61.789 62.300 0.047 0.000 1.046 94 V CB -0.973 30.856 31.823 0.009 0.000 0.887 94 V HN 0.589 nan 8.190 nan 0.000 0.441 95 W N 2.143 123.572 121.300 0.215 0.000 2.390 95 W HA 0.714 5.374 4.660 0.000 0.000 0.312 95 W C -0.319 176.436 176.519 0.393 0.000 1.123 95 W CA -1.046 56.462 57.345 0.270 0.000 1.202 95 W CB 1.127 30.746 29.460 0.266 0.000 1.251 95 W HN 0.290 nan 8.180 nan 0.000 0.511 96 F N 0.915 121.185 119.950 0.533 0.000 2.522 96 F HA 0.610 5.137 4.527 0.000 0.000 0.324 96 F C -0.241 175.805 175.800 0.410 0.000 1.077 96 F CA -2.297 55.941 58.000 0.396 0.000 0.944 96 F CB 1.012 40.102 39.000 0.150 0.000 1.175 96 F HN 0.179 nan 8.300 nan 0.000 0.468 97 K N 2.035 122.611 120.400 0.293 0.000 2.276 97 K HA 0.427 4.747 4.320 0.000 0.000 0.283 97 K C 0.410 177.111 176.600 0.167 0.000 1.044 97 K CA -0.182 55.999 56.287 -0.175 0.000 0.944 97 K CB 1.402 33.685 32.500 -0.361 0.000 1.012 97 K HN 0.824 nan 8.250 nan 0.000 0.472 98 V N 1.962 121.958 119.914 0.136 0.000 3.645 98 V HA 0.294 4.414 4.120 0.000 0.000 0.275 98 V C -0.426 175.837 176.094 0.281 0.000 1.356 98 V CA -0.085 62.384 62.300 0.280 0.000 1.051 98 V CB -0.552 31.436 31.823 0.275 0.000 0.828 98 V HN 0.755 nan 8.190 nan 0.000 0.441 99 Y N 1.596 121.955 120.300 0.099 0.000 2.521 99 Y HA 0.647 5.197 4.550 -0.000 0.000 0.332 99 Y C -1.287 174.644 175.900 0.051 0.000 1.121 99 Y CA -0.796 57.376 58.100 0.119 0.000 1.037 99 Y CB 1.722 40.338 38.460 0.260 0.000 1.330 99 Y HN 0.501 nan 8.280 nan 0.000 0.452 100 E N 3.309 122.920 120.200 -0.983 0.000 2.366 100 E HA 0.337 4.687 4.350 0.000 0.000 0.278 100 E C -1.862 174.104 176.600 -1.057 0.000 0.923 100 E CA -1.078 54.874 56.400 -0.745 0.000 0.761 100 E CB 2.017 31.560 29.700 -0.262 0.000 1.231 100 E HN 0.438 nan 8.360 nan 0.000 0.443 101 D N 1.366 121.522 120.400 -0.407 0.000 2.382 101 D HA 0.243 4.883 4.640 0.000 0.000 0.245 101 D C -0.897 175.336 176.300 -0.112 0.000 1.120 101 D CA 0.333 54.263 54.000 -0.117 0.000 0.890 101 D CB 0.587 41.517 40.800 0.216 0.000 1.201 101 D HN 0.377 nan 8.370 nan 0.000 0.433 102 H N 1.192 120.284 119.070 0.036 0.000 2.529 102 H HA 0.361 4.917 4.556 -0.000 0.000 0.348 102 H C -1.947 173.232 175.328 -0.248 0.000 1.079 102 H CA -1.849 54.187 56.048 -0.021 0.000 1.198 102 H CB 1.996 31.753 29.762 -0.010 0.000 1.521 102 H HN 0.214 nan 8.280 nan 0.000 0.514 103 P HA 0.032 nan 4.420 nan 0.000 0.276 103 P C -0.204 176.496 177.300 -1.000 0.000 1.244 103 P CA -0.540 61.949 63.100 -1.019 0.000 0.801 103 P CB 1.017 31.591 31.700 -1.877 0.000 1.006 104 T N -1.573 112.494 114.554 -0.811 0.000 2.907 104 T HA 0.557 4.907 4.350 0.000 0.000 0.284 104 T C -0.366 173.874 174.700 -0.765 0.000 1.004 104 T CA -0.489 61.207 62.100 -0.673 0.000 1.063 104 T CB 0.096 68.783 68.868 -0.302 0.000 0.992 104 T HN 0.100 nan 8.240 nan 0.000 0.483 105 F N 1.547 121.413 119.950 -0.139 0.000 2.361 105 F HA 0.697 5.224 4.527 -0.000 0.000 0.364 105 F C 0.931 176.683 175.800 -0.079 0.000 1.117 105 F CA -0.375 57.553 58.000 -0.120 0.000 1.071 105 F CB 1.346 40.289 39.000 -0.095 0.000 1.188 105 F HN 1.080 nan 8.300 nan 0.000 0.464 106 G N 0.907 109.746 108.800 0.064 0.000 3.039 106 G HA2 0.492 4.452 3.960 0.000 0.000 0.202 106 G HA3 0.492 4.452 3.960 0.000 0.000 0.202 106 G C 0.709 175.639 174.900 0.050 0.000 1.151 106 G CA -0.054 45.075 45.100 0.048 0.000 0.836 106 G HN 0.577 nan 8.290 nan 0.000 0.598 107 A N -0.842 122.003 122.820 0.041 0.000 1.948 107 A HA 0.138 4.458 4.320 0.000 0.000 0.220 107 A C 1.259 178.884 177.584 0.068 0.000 1.177 107 A CA 2.282 54.351 52.037 0.055 0.000 0.636 107 A CB -0.692 18.339 19.000 0.050 0.000 0.815 107 A HN 0.735 nan 8.150 nan 0.000 0.449 108 Q N -1.396 118.433 119.800 0.048 0.000 2.451 108 Q HA 0.708 5.048 4.340 0.000 0.000 0.281 108 Q C -1.234 174.747 176.000 -0.032 0.000 1.099 108 Q CA -1.044 54.788 55.803 0.048 0.000 0.806 108 Q CB 1.347 30.136 28.738 0.085 0.000 1.419 108 Q HN 0.229 nan 8.270 nan 0.000 0.427 109 L N 1.794 122.968 121.223 -0.082 0.000 2.416 109 L HA 0.340 4.680 4.340 0.000 0.000 0.272 109 L C 0.130 176.786 176.870 -0.357 0.000 1.161 109 L CA -0.242 54.401 54.840 -0.329 0.000 0.845 109 L CB 0.628 42.414 42.059 -0.456 0.000 1.119 109 L HN 0.795 nan 8.230 nan 0.000 0.464 110 T N -1.559 112.697 114.554 -0.496 0.000 2.807 110 T HA 0.486 4.836 4.350 0.000 0.000 0.279 110 T C -1.009 173.408 174.700 -0.471 0.000 0.993 110 T CA -0.718 61.195 62.100 -0.312 0.000 0.970 110 T CB 0.800 69.568 68.868 -0.167 0.000 0.950 110 T HN 0.352 nan 8.240 nan 0.000 0.441 111 W N 3.382 124.632 121.300 -0.083 0.000 2.478 111 W HA 0.429 5.089 4.660 -0.000 0.000 0.318 111 W C -1.672 174.838 176.519 -0.015 0.000 1.062 111 W CA -2.542 54.759 57.345 -0.072 0.000 1.210 111 W CB 1.505 30.925 29.460 -0.067 0.000 1.325 111 W HN 0.511 nan 8.180 nan 0.000 0.496 112 P HA -0.075 nan 4.420 nan 0.000 0.252 112 P C 0.876 178.323 177.300 0.245 0.000 1.265 112 P CA 0.902 64.106 63.100 0.173 0.000 0.775 112 P CB 0.084 31.877 31.700 0.155 0.000 1.128 113 S N -2.862 113.026 115.700 0.314 0.000 2.506 113 S HA 0.067 4.537 4.470 0.000 0.000 0.219 113 S C 0.879 175.618 174.600 0.231 0.000 1.031 113 S CA -0.115 58.325 58.200 0.401 0.000 0.911 113 S CB -1.127 62.330 63.200 0.428 0.000 0.812 113 S HN 0.005 nan 8.310 nan 0.000 0.497 114 T N 2.731 117.377 114.554 0.154 0.000 2.867 114 T HA 0.461 4.811 4.350 0.000 0.000 0.297 114 T C 1.371 176.091 174.700 0.033 0.000 0.989 114 T CA 0.800 62.948 62.100 0.080 0.000 1.159 114 T CB 0.325 69.258 68.868 0.109 0.000 0.928 114 T HN 0.963 nan 8.240 nan 0.000 0.538 115 G N 2.879 111.679 108.800 -0.000 0.000 2.179 115 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 115 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 115 G C 0.089 174.958 174.900 -0.051 0.000 0.977 115 G CA 0.082 45.168 45.100 -0.022 0.000 0.641 115 G HN 0.667 nan 8.290 nan 0.000 0.533 116 K N 0.400 120.759 120.400 -0.068 0.000 2.143 116 K HA 0.572 4.892 4.320 0.000 0.000 0.272 116 K C 1.413 177.945 176.600 -0.112 0.000 1.001 116 K CA 0.129 56.299 56.287 -0.195 0.000 0.915 116 K CB 1.298 33.495 32.500 -0.506 0.000 1.047 116 K HN 0.263 nan 8.250 nan 0.000 0.458 117 S N -0.282 115.356 115.700 -0.104 0.000 2.514 117 S HA 0.017 4.487 4.470 0.000 0.000 0.223 117 S C 0.757 175.389 174.600 0.055 0.000 1.046 117 S CA -0.275 57.983 58.200 0.096 0.000 0.914 117 S CB 0.499 63.844 63.200 0.241 0.000 0.807 117 S HN 0.344 nan 8.310 nan 0.000 0.497 118 S N 0.791 116.260 115.700 -0.385 0.000 2.442 118 S HA 0.706 5.176 4.470 0.000 0.000 0.297 118 S C -1.521 172.643 174.600 -0.726 0.000 1.131 118 S CA -0.698 57.051 58.200 -0.753 0.000 1.092 118 S CB 0.068 62.734 63.200 -0.889 0.000 0.998 118 S HN 0.294 nan 8.310 nan 0.000 0.478 119 F N 2.753 122.555 119.950 -0.247 0.000 2.518 119 F HA 0.583 5.110 4.527 0.000 0.000 0.323 119 F C 0.409 176.053 175.800 -0.260 0.000 1.129 119 F CA -0.847 57.094 58.000 -0.097 0.000 0.920 119 F CB 1.780 40.938 39.000 0.265 0.000 1.160 119 F HN 0.686 nan 8.300 nan 0.000 0.440 120 A N 3.583 126.304 122.820 -0.165 0.000 2.350 120 A HA 0.610 4.930 4.320 0.000 0.000 0.293 120 A C -0.687 176.682 177.584 -0.359 0.000 1.231 120 A CA -0.434 51.460 52.037 -0.239 0.000 0.883 120 A CB -0.139 18.748 19.000 -0.187 0.000 1.133 120 A HN 0.536 nan 8.150 nan 0.000 0.533 121 V N 6.218 125.890 119.914 -0.403 0.000 2.333 121 V HA 0.329 4.449 4.120 0.000 0.000 0.274 121 V C -2.169 173.797 176.094 -0.214 0.000 1.028 121 V CA -1.627 60.393 62.300 -0.467 0.000 0.851 121 V CB 1.282 32.689 31.823 -0.692 0.000 1.000 121 V HN 0.812 nan 8.190 nan 0.000 0.456 122 P HA 0.273 nan 4.420 nan 0.000 0.282 122 P C -0.632 176.673 177.300 0.007 0.000 1.274 122 P CA -0.220 62.865 63.100 -0.024 0.000 0.770 122 P CB 0.904 32.629 31.700 0.041 0.000 0.867 123 I N 6.165 126.726 120.570 -0.014 0.000 2.337 123 I HA 0.205 4.375 4.170 0.000 0.000 0.291 123 I C -2.060 174.082 176.117 0.041 0.000 1.046 123 I CA -2.961 58.337 61.300 -0.004 0.000 1.324 123 I CB 0.162 38.129 38.000 -0.055 0.000 1.409 123 I HN 0.089 nan 8.210 nan 0.000 0.494 124 P HA 0.065 nan 4.420 nan 0.000 0.265 124 P C -1.768 175.591 177.300 0.099 0.000 1.193 124 P CA -0.800 62.395 63.100 0.157 0.000 0.765 124 P CB 0.072 31.993 31.700 0.369 0.000 0.823 125 P HA -0.099 nan 4.420 nan 0.000 0.225 125 P C 0.775 178.110 177.300 0.058 0.000 1.156 125 P CA 1.098 64.224 63.100 0.044 0.000 0.787 125 P CB -0.176 31.540 31.700 0.026 0.000 0.802 126 c N -1.132 117.527 118.600 0.099 0.000 2.696 126 c HA 0.377 4.947 4.570 0.000 0.000 0.264 126 c C 1.631 175.786 174.090 0.107 0.000 1.288 126 c CA -1.093 55.298 56.329 0.103 0.000 1.717 126 c CB -2.080 40.502 42.510 0.120 0.000 1.893 126 c HN 0.144 nan 8.230 nan 0.000 0.577 127 I N -0.129 120.507 120.570 0.110 0.000 2.779 127 I HA 0.259 4.429 4.170 0.000 0.000 0.285 127 I C 0.378 176.542 176.117 0.078 0.000 1.134 127 I CA -0.318 61.014 61.300 0.053 0.000 1.398 127 I CB 0.447 38.466 38.000 0.031 0.000 1.404 127 I HN 0.075 nan 8.210 nan 0.000 0.587 128 K N 3.646 124.104 120.400 0.096 0.000 2.448 128 K HA 0.121 4.441 4.320 0.000 0.000 0.278 128 K C -0.028 176.672 176.600 0.167 0.000 1.009 128 K CA -0.191 56.151 56.287 0.092 0.000 0.995 128 K CB 0.580 33.105 32.500 0.041 0.000 0.917 128 K HN 0.816 nan 8.250 nan 0.000 0.481 129 S N 1.175 116.929 115.700 0.091 0.000 2.566 129 S HA 0.386 4.856 4.470 0.000 0.000 0.280 129 S C 0.278 174.923 174.600 0.076 0.000 1.343 129 S CA 0.272 58.521 58.200 0.082 0.000 1.036 129 S CB 0.927 64.135 63.200 0.015 0.000 0.866 129 S HN 0.930 nan 8.310 nan 0.000 0.526 130 G N 0.829 109.661 108.800 0.053 0.000 2.369 130 G HA2 0.220 4.180 3.960 0.000 0.000 0.293 130 G HA3 0.220 4.180 3.960 0.000 0.000 0.293 130 G C -1.975 172.862 174.900 -0.104 0.000 1.301 130 G CA -1.076 43.982 45.100 -0.070 0.000 0.913 130 G HN 0.480 nan 8.290 nan 0.000 0.540 131 Y N -0.357 119.881 120.300 -0.103 0.000 2.309 131 Y HA 0.661 5.211 4.550 0.000 0.000 0.327 131 Y C 0.124 175.908 175.900 -0.193 0.000 1.172 131 Y CA 0.437 58.505 58.100 -0.052 0.000 1.280 131 Y CB 1.151 39.557 38.460 -0.090 0.000 1.234 131 Y HN 0.513 nan 8.280 nan 0.000 0.512 132 Y N 1.480 121.846 120.300 0.110 0.000 2.553 132 Y HA 0.513 5.063 4.550 -0.000 0.000 0.347 132 Y C -0.802 175.190 175.900 0.153 0.000 1.019 132 Y CA -1.205 56.940 58.100 0.076 0.000 1.032 132 Y CB 1.496 39.993 38.460 0.061 0.000 1.284 132 Y HN 0.320 nan 8.280 nan 0.000 0.466 133 L N 3.586 125.005 121.223 0.328 0.000 2.307 133 L HA 0.480 4.820 4.340 0.000 0.000 0.282 133 L C -1.036 176.085 176.870 0.419 0.000 1.051 133 L CA -0.884 54.180 54.840 0.374 0.000 0.804 133 L CB 1.270 43.583 42.059 0.422 0.000 1.197 133 L HN 0.385 nan 8.230 nan 0.000 0.431 134 L N 4.473 125.955 121.223 0.432 0.000 2.316 134 L HA 0.439 4.779 4.340 0.000 0.000 0.280 134 L C -0.299 176.863 176.870 0.488 0.000 1.006 134 L CA -0.197 54.904 54.840 0.435 0.000 0.836 134 L CB 1.243 43.503 42.059 0.335 0.000 1.221 134 L HN 0.525 nan 8.230 nan 0.000 0.418 135 R N 4.365 125.120 120.500 0.424 0.000 2.221 135 R HA 0.782 5.122 4.340 0.000 0.000 0.327 135 R C -0.828 175.440 176.300 -0.052 0.000 1.033 135 R CA -0.210 55.948 56.100 0.096 0.000 0.887 135 R CB 1.018 31.148 30.300 -0.284 0.000 1.057 135 R HN 0.834 nan 8.270 nan 0.000 0.455 136 A N 4.008 126.568 122.820 -0.433 0.000 2.301 136 A HA 0.361 4.681 4.320 0.000 0.000 0.312 136 A C -0.765 176.195 177.584 -1.040 0.000 1.182 136 A CA -0.493 50.853 52.037 -1.152 0.000 0.826 136 A CB 0.974 18.659 19.000 -2.193 0.000 1.134 136 A HN 0.867 nan 8.150 nan 0.000 0.501 137 E N 1.754 121.323 120.200 -1.053 0.000 2.321 137 E HA 0.380 4.730 4.350 0.000 0.000 0.278 137 E C -1.721 174.751 176.600 -0.214 0.000 0.902 137 E CA -0.568 55.583 56.400 -0.415 0.000 0.758 137 E CB 1.504 31.092 29.700 -0.186 0.000 1.213 137 E HN 0.624 nan 8.360 nan 0.000 0.426 138 Q N 4.561 124.491 119.800 0.216 0.000 2.347 138 Q HA 0.410 4.750 4.340 0.000 0.000 0.271 138 Q C -1.256 174.808 176.000 0.107 0.000 1.064 138 Q CA -0.797 55.124 55.803 0.198 0.000 0.800 138 Q CB 1.640 30.598 28.738 0.368 0.000 1.304 138 Q HN 0.682 nan 8.270 nan 0.000 0.438 139 I N 2.440 122.934 120.570 -0.127 0.000 2.359 139 I HA 0.341 4.511 4.170 0.000 0.000 0.284 139 I C 0.698 176.613 176.117 -0.336 0.000 1.018 139 I CA -0.843 60.202 61.300 -0.424 0.000 1.173 139 I CB 1.565 39.215 38.000 -0.582 0.000 1.326 139 I HN 0.585 nan 8.210 nan 0.000 0.462 140 G N 6.443 115.126 108.800 -0.195 0.000 2.358 140 G HA2 0.423 4.383 3.960 0.000 0.000 0.273 140 G HA3 0.423 4.383 3.960 0.000 0.000 0.273 140 G C 0.371 175.141 174.900 -0.216 0.000 1.215 140 G CA -0.310 44.755 45.100 -0.059 0.000 0.910 140 G HN 0.707 nan 8.290 nan 0.000 0.467 141 L N 3.175 124.286 121.223 -0.186 0.000 2.808 141 L HA 0.137 4.477 4.340 0.000 0.000 0.246 141 L C 2.036 178.834 176.870 -0.120 0.000 1.153 141 L CA -0.382 54.323 54.840 -0.224 0.000 0.956 141 L CB -0.078 41.825 42.059 -0.261 0.000 1.270 141 L HN 0.790 nan 8.230 nan 0.000 0.528 142 H N 0.537 119.547 119.070 -0.100 0.000 2.489 142 H HA -0.036 4.520 4.556 0.000 0.000 0.293 142 H C 1.201 176.620 175.328 0.151 0.000 1.066 142 H CA 1.712 57.828 56.048 0.113 0.000 1.305 142 H CB -0.244 29.590 29.762 0.119 0.000 1.386 142 H HN 0.341 nan 8.280 nan 0.000 0.551 143 V N -2.671 117.000 119.914 -0.405 0.000 2.909 143 V HA 0.708 4.828 4.120 0.000 0.000 0.362 143 V C 1.394 177.378 176.094 -0.184 0.000 1.356 143 V CA -0.049 62.115 62.300 -0.227 0.000 1.195 143 V CB 0.199 31.856 31.823 -0.276 0.000 1.256 143 V HN 0.421 nan 8.190 nan 0.000 0.567 144 A N 0.931 123.663 122.820 -0.147 0.000 2.307 144 A HA 0.137 4.457 4.320 0.000 0.000 0.218 144 A C 1.969 179.531 177.584 -0.038 0.000 1.228 144 A CA 0.720 52.685 52.037 -0.120 0.000 0.857 144 A CB -0.064 18.849 19.000 -0.145 0.000 0.897 144 A HN 0.685 nan 8.150 nan 0.000 0.495 145 Q N 0.812 120.614 119.800 0.003 0.000 2.436 145 Q HA -0.040 4.300 4.340 0.000 0.000 0.209 145 Q C 0.529 176.542 176.000 0.021 0.000 0.965 145 Q CA 1.266 57.090 55.803 0.035 0.000 0.910 145 Q CB -0.732 28.053 28.738 0.078 0.000 0.980 145 Q HN 0.581 nan 8.270 nan 0.000 0.491 146 S N -0.656 115.045 115.700 0.002 0.000 2.607 146 S HA 0.587 5.057 4.470 0.000 0.000 0.303 146 S C -0.107 174.491 174.600 -0.004 0.000 1.086 146 S CA -0.908 57.294 58.200 0.003 0.000 0.995 146 S CB 1.999 65.200 63.200 0.002 0.000 1.084 146 S HN 0.018 nan 8.310 nan 0.000 0.507 147 V N 2.254 122.171 119.914 0.004 0.000 2.557 147 V HA 0.404 4.524 4.120 0.000 0.000 0.301 147 V C 1.689 177.787 176.094 0.007 0.000 1.026 147 V CA 1.467 63.772 62.300 0.008 0.000 1.137 147 V CB -0.323 31.506 31.823 0.010 0.000 0.917 147 V HN 1.641 nan 8.190 nan 0.000 0.484 148 G N 4.122 112.931 108.800 0.015 0.000 2.162 148 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 148 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 148 G C 0.905 175.806 174.900 0.002 0.000 0.976 148 G CA 0.512 45.626 45.100 0.024 0.000 0.655 148 G HN 1.284 nan 8.290 nan 0.000 0.533 149 G N 0.370 109.147 108.800 -0.039 0.000 2.494 149 G HA2 0.473 4.433 3.960 0.000 0.000 0.216 149 G HA3 0.473 4.433 3.960 0.000 0.000 0.216 149 G C 1.137 175.903 174.900 -0.223 0.000 1.140 149 G CA 1.244 46.276 45.100 -0.112 0.000 0.801 149 G HN 1.755 nan 8.290 nan 0.000 0.536 150 A N 0.096 122.803 122.820 -0.188 0.000 2.531 150 A HA 0.464 4.784 4.320 0.000 0.000 0.236 150 A C 0.074 177.411 177.584 -0.411 0.000 1.062 150 A CA 0.191 52.030 52.037 -0.331 0.000 0.760 150 A CB 0.135 18.944 19.000 -0.317 0.000 0.995 150 A HN 0.426 nan 8.150 nan 0.000 0.501 151 Q N 0.932 120.359 119.800 -0.621 0.000 2.348 151 Q HA 0.479 4.819 4.340 0.000 0.000 0.265 151 Q C -1.688 173.893 176.000 -0.698 0.000 0.998 151 Q CA -0.040 55.312 55.803 -0.752 0.000 0.831 151 Q CB 1.609 29.703 28.738 -1.074 0.000 1.251 151 Q HN 0.634 nan 8.270 nan 0.000 0.456 152 F N 2.125 121.799 119.950 -0.460 0.000 2.410 152 F HA 0.332 4.859 4.527 -0.000 0.000 0.349 152 F C -0.513 175.009 175.800 -0.462 0.000 1.117 152 F CA -0.575 57.224 58.000 -0.335 0.000 1.104 152 F CB 0.637 39.490 39.000 -0.245 0.000 1.122 152 F HN 0.418 nan 8.300 nan 0.000 0.483 153 Y N 4.478 124.904 120.300 0.210 0.000 2.334 153 Y HA 0.673 5.223 4.550 0.000 0.000 0.336 153 Y C -0.177 176.034 175.900 0.518 0.000 0.960 153 Y CA -0.788 57.523 58.100 0.352 0.000 1.164 153 Y CB 1.077 39.675 38.460 0.231 0.000 1.155 153 Y HN 0.370 nan 8.280 nan 0.000 0.478 154 I N 2.730 123.699 120.570 0.666 0.000 2.802 154 I HA 0.633 4.803 4.170 0.000 0.000 0.298 154 I C -0.652 175.758 176.117 0.489 0.000 1.176 154 I CA -0.573 60.933 61.300 0.345 0.000 1.025 154 I CB 2.535 40.572 38.000 0.063 0.000 1.243 154 I HN 0.616 nan 8.210 nan 0.000 0.424 155 S N 3.200 119.033 115.700 0.222 0.000 2.656 155 S HA 0.717 5.187 4.470 0.000 0.000 0.273 155 S C -1.546 173.201 174.600 0.244 0.000 1.168 155 S CA -0.697 57.721 58.200 0.363 0.000 0.817 155 S CB 1.928 65.530 63.200 0.670 0.000 1.146 155 S HN 0.630 nan 8.310 nan 0.000 0.475 156 c N 1.549 120.365 118.600 0.360 0.000 2.482 156 c HA 0.952 5.522 4.570 0.000 0.000 0.317 156 c C 0.548 174.896 174.090 0.430 0.000 1.197 156 c CA -0.236 56.320 56.329 0.378 0.000 1.432 156 c CB 0.533 43.231 42.510 0.312 0.000 2.062 156 c HN 1.157 nan 8.230 nan 0.000 0.471 157 A N 2.875 125.956 122.820 0.435 0.000 2.306 157 A HA 0.728 5.048 4.320 0.000 0.000 0.330 157 A C -0.675 177.060 177.584 0.253 0.000 1.146 157 A CA -0.411 51.789 52.037 0.271 0.000 0.827 157 A CB 0.593 19.632 19.000 0.065 0.000 1.178 157 A HN 0.879 nan 8.150 nan 0.000 0.490 158 Q N 0.663 120.585 119.800 0.203 0.000 2.314 158 Q HA 0.543 4.883 4.340 0.000 0.000 0.259 158 Q C -1.526 174.589 176.000 0.191 0.000 0.951 158 Q CA -0.395 55.538 55.803 0.216 0.000 0.909 158 Q CB 1.518 30.374 28.738 0.197 0.000 1.236 158 Q HN 0.515 nan 8.270 nan 0.000 0.444 159 L N 1.126 122.484 121.223 0.224 0.000 2.354 159 L HA 0.471 4.811 4.340 0.000 0.000 0.269 159 L C -0.321 176.646 176.870 0.161 0.000 1.005 159 L CA -0.252 54.688 54.840 0.167 0.000 0.819 159 L CB 2.286 44.428 42.059 0.138 0.000 1.311 159 L HN 0.464 nan 8.230 nan 0.000 0.423 160 S N 1.517 117.224 115.700 0.012 0.000 2.566 160 S HA 0.692 5.162 4.470 0.000 0.000 0.324 160 S C -0.988 173.525 174.600 -0.145 0.000 1.081 160 S CA -0.493 57.551 58.200 -0.259 0.000 1.105 160 S CB 0.604 63.586 63.200 -0.363 0.000 0.981 160 S HN 0.291 nan 8.310 nan 0.000 0.464 161 V N 5.796 125.658 119.914 -0.087 0.000 2.370 161 V HA 0.551 4.671 4.120 0.000 0.000 0.279 161 V C 0.654 176.718 176.094 -0.049 0.000 1.029 161 V CA -0.515 61.761 62.300 -0.039 0.000 0.870 161 V CB 1.281 33.087 31.823 -0.027 0.000 0.984 161 V HN 0.982 nan 8.190 nan 0.000 0.451 162 T N 0.503 115.026 114.554 -0.051 0.000 2.940 162 T HA 0.690 5.040 4.350 0.000 0.000 0.288 162 T C 0.795 175.483 174.700 -0.021 0.000 1.045 162 T CA -0.079 61.996 62.100 -0.040 0.000 1.018 162 T CB 1.693 70.534 68.868 -0.045 0.000 1.151 162 T HN 1.725 nan 8.240 nan 0.000 0.529 163 G N -0.040 108.753 108.800 -0.013 0.000 2.246 163 G HA2 0.047 4.007 3.960 0.000 0.000 0.273 163 G HA3 0.047 4.007 3.960 0.000 0.000 0.273 163 G C 0.468 175.370 174.900 0.002 0.000 1.055 163 G CA 0.075 45.172 45.100 -0.006 0.000 0.851 163 G HN 1.230 nan 8.290 nan 0.000 0.500 164 G N -1.046 107.760 108.800 0.011 0.000 2.525 164 G HA2 0.795 4.755 3.960 0.000 0.000 0.287 164 G HA3 0.795 4.755 3.960 0.000 0.000 0.287 164 G C 0.879 175.794 174.900 0.024 0.000 1.350 164 G CA 0.062 45.176 45.100 0.023 0.000 1.039 164 G HN 1.117 nan 8.290 nan 0.000 0.513 165 G N -1.590 107.230 108.800 0.034 0.000 3.134 165 G HA2 0.428 4.388 3.960 0.000 0.000 0.158 165 G HA3 0.428 4.388 3.960 0.000 0.000 0.158 165 G C 0.651 175.566 174.900 0.025 0.000 1.334 165 G CA 0.791 45.909 45.100 0.030 0.000 1.001 165 G HN 1.376 nan 8.290 nan 0.000 0.600 166 S N -1.312 114.402 115.700 0.024 0.000 2.960 166 S HA 0.228 4.698 4.470 0.000 0.000 0.256 166 S C 0.015 174.618 174.600 0.005 0.000 1.017 166 S CA -0.103 58.103 58.200 0.010 0.000 1.144 166 S CB 0.268 63.472 63.200 0.006 0.000 1.109 166 S HN 0.368 nan 8.310 nan 0.000 0.638 167 T N 3.138 117.706 114.554 0.023 0.000 2.761 167 T HA 0.408 4.758 4.350 0.000 0.000 0.296 167 T C -0.410 174.243 174.700 -0.079 0.000 0.934 167 T CA 0.045 62.164 62.100 0.031 0.000 1.091 167 T CB 1.052 70.012 68.868 0.153 0.000 0.896 167 T HN 0.335 nan 8.240 nan 0.000 0.515 168 E N 4.673 124.807 120.200 -0.110 0.000 2.115 168 E HA 0.344 4.694 4.350 0.000 0.000 0.282 168 E C -2.474 173.926 176.600 -0.333 0.000 0.987 168 E CA -2.491 53.775 56.400 -0.224 0.000 0.797 168 E CB 0.493 30.116 29.700 -0.128 0.000 1.086 168 E HN 0.236 nan 8.360 nan 0.000 0.397 169 P HA 0.134 nan 4.420 nan 0.000 0.267 169 P C -2.486 174.653 177.300 -0.269 0.000 1.209 169 P CA -0.878 61.736 63.100 -0.809 0.000 0.763 169 P CB 0.292 31.036 31.700 -1.592 0.000 0.816 170 P HA 0.131 nan 4.420 nan 0.000 0.278 170 P C -0.451 176.891 177.300 0.070 0.000 1.266 170 P CA -0.505 62.608 63.100 0.021 0.000 0.807 170 P CB 0.419 32.157 31.700 0.063 0.000 1.094 171 N N -2.392 116.351 118.700 0.072 0.000 2.721 171 N HA -0.198 4.542 4.740 0.000 0.000 0.249 171 N C -0.357 175.233 175.510 0.133 0.000 1.072 171 N CA 0.446 53.552 53.050 0.094 0.000 0.710 171 N CB -1.410 37.140 38.487 0.104 0.000 0.993 171 N HN 0.434 nan 8.380 nan 0.000 0.547 172 K N 0.464 120.948 120.400 0.140 0.000 2.397 172 K HA 0.292 4.612 4.320 0.000 0.000 0.265 172 K C 0.509 177.193 176.600 0.141 0.000 0.982 172 K CA 0.162 56.571 56.287 0.204 0.000 0.931 172 K CB 0.617 33.237 32.500 0.200 0.000 0.943 172 K HN 0.207 nan 8.250 nan 0.000 0.501 173 V N -1.909 118.094 119.914 0.149 0.000 3.141 173 V HA 0.887 5.007 4.120 0.000 0.000 0.312 173 V C -0.923 175.120 176.094 -0.085 0.000 1.157 173 V CA -1.166 61.112 62.300 -0.036 0.000 1.041 173 V CB 1.867 33.582 31.823 -0.179 0.000 1.071 173 V HN 0.761 nan 8.190 nan 0.000 0.441 174 A N 1.247 123.907 122.820 -0.267 0.000 2.320 174 A HA 0.934 5.254 4.320 0.000 0.000 0.334 174 A C -1.272 175.923 177.584 -0.650 0.000 1.147 174 A CA -0.445 51.461 52.037 -0.218 0.000 0.820 174 A CB 0.987 19.921 19.000 -0.111 0.000 1.218 174 A HN 0.864 nan 8.150 nan 0.000 0.482 175 F N 2.362 122.156 119.950 -0.261 0.000 2.496 175 F HA 0.430 4.957 4.527 -0.000 0.000 0.341 175 F C -2.049 173.574 175.800 -0.294 0.000 1.134 175 F CA -2.131 55.602 58.000 -0.444 0.000 0.968 175 F CB 2.087 40.633 39.000 -0.757 0.000 1.205 175 F HN 0.351 nan 8.300 nan 0.000 0.436 176 P HA 0.401 nan 4.420 nan 0.000 0.272 176 P C 0.542 177.716 177.300 -0.209 0.000 1.240 176 P CA 0.485 63.494 63.100 -0.151 0.000 0.791 176 P CB 1.579 33.206 31.700 -0.122 0.000 0.978 177 G N -0.259 108.395 108.800 -0.242 0.000 3.465 177 G HA2 -0.148 3.812 3.960 0.000 0.000 0.196 177 G HA3 -0.148 3.812 3.960 0.000 0.000 0.196 177 G C 1.162 175.904 174.900 -0.264 0.000 1.170 177 G CA 0.521 45.488 45.100 -0.223 0.000 0.887 177 G HN 0.633 nan 8.290 nan 0.000 0.444 178 A N -0.482 122.028 122.820 -0.517 0.000 1.969 178 A HA 0.467 4.787 4.320 0.000 0.000 0.218 178 A C 0.776 178.314 177.584 -0.077 0.000 1.169 178 A CA 1.380 53.127 52.037 -0.484 0.000 0.635 178 A CB -0.271 18.075 19.000 -1.089 0.000 0.810 178 A HN 0.634 nan 8.150 nan 0.000 0.445 179 Y N -0.875 119.353 120.300 -0.120 0.000 2.429 179 Y HA 0.616 5.166 4.550 -0.000 0.000 0.342 179 Y C 0.393 176.266 175.900 -0.044 0.000 1.004 179 Y CA -1.959 56.119 58.100 -0.037 0.000 1.075 179 Y CB 1.447 39.899 38.460 -0.014 0.000 1.214 179 Y HN 0.036 nan 8.280 nan 0.000 0.455 180 S N 0.793 116.584 115.700 0.153 0.000 2.537 180 S HA 0.671 5.141 4.470 0.000 0.000 0.301 180 S C 0.868 175.506 174.600 0.064 0.000 1.092 180 S CA -0.064 58.180 58.200 0.073 0.000 1.048 180 S CB 1.348 64.574 63.200 0.043 0.000 1.053 180 S HN 0.825 nan 8.310 nan 0.000 0.501 181 A N 2.535 125.382 122.820 0.044 0.000 2.131 181 A HA -0.007 4.313 4.320 0.000 0.000 0.220 181 A C 1.827 179.429 177.584 0.030 0.000 1.158 181 A CA 1.998 54.061 52.037 0.042 0.000 0.665 181 A CB -1.117 17.900 19.000 0.028 0.000 0.795 181 A HN 1.114 nan 8.150 nan 0.000 0.460 182 T N -3.048 111.519 114.554 0.022 0.000 3.069 182 T HA 0.154 4.504 4.350 0.000 0.000 0.252 182 T C -0.155 174.548 174.700 0.006 0.000 1.053 182 T CA -0.242 61.865 62.100 0.013 0.000 0.964 182 T CB -0.211 68.663 68.868 0.009 0.000 1.005 182 T HN 0.194 nan 8.240 nan 0.000 0.532 183 D N 4.114 124.519 120.400 0.007 0.000 2.525 183 D HA 0.069 4.709 4.640 0.000 0.000 0.235 183 D C -1.121 175.159 176.300 -0.033 0.000 1.137 183 D CA -1.646 52.346 54.000 -0.013 0.000 0.868 183 D CB 1.278 42.066 40.800 -0.020 0.000 1.180 183 D HN 0.156 nan 8.370 nan 0.000 0.465 184 P HA -0.094 nan 4.420 nan 0.000 0.222 184 P C 1.080 178.327 177.300 -0.089 0.000 1.147 184 P CA 0.880 63.943 63.100 -0.061 0.000 0.790 184 P CB 0.304 31.957 31.700 -0.078 0.000 0.780 185 G N -1.254 107.447 108.800 -0.166 0.000 3.042 185 G HA2 0.107 4.067 3.960 0.000 0.000 0.212 185 G HA3 0.107 4.067 3.960 0.000 0.000 0.212 185 G C 1.340 176.266 174.900 0.044 0.000 1.166 185 G CA 0.014 44.997 45.100 -0.196 0.000 0.767 185 G HN 0.248 nan 8.290 nan 0.000 0.546 186 I N -0.933 119.629 120.570 -0.013 0.000 3.673 186 I HA 0.277 4.447 4.170 0.000 0.000 0.281 186 I C 0.057 176.168 176.117 -0.010 0.000 1.182 186 I CA -0.156 61.131 61.300 -0.021 0.000 1.391 186 I CB 0.502 38.506 38.000 0.007 0.000 1.383 186 I HN 0.005 nan 8.210 nan 0.000 0.456 187 L N 3.181 124.406 121.223 0.004 0.000 2.259 187 L HA 0.583 4.923 4.340 0.000 0.000 0.288 187 L C -0.711 176.173 176.870 0.022 0.000 1.051 187 L CA 0.110 54.954 54.840 0.008 0.000 0.824 187 L CB 0.546 42.610 42.059 0.009 0.000 1.206 187 L HN 0.090 nan 8.230 nan 0.000 0.429 188 I N 4.156 124.744 120.570 0.030 0.000 2.785 188 I HA 0.320 4.490 4.170 0.000 0.000 0.293 188 I C -1.659 174.490 176.117 0.054 0.000 1.446 188 I CA -0.552 60.783 61.300 0.058 0.000 1.028 188 I CB 1.913 39.987 38.000 0.123 0.000 1.349 188 I HN 0.550 nan 8.210 nan 0.000 0.438 189 N N 7.506 126.246 118.700 0.066 0.000 2.485 189 N HA 0.329 5.069 4.740 0.000 0.000 0.243 189 N C 0.642 176.181 175.510 0.049 0.000 0.987 189 N CA -0.505 52.598 53.050 0.089 0.000 0.940 189 N CB 1.038 39.602 38.487 0.127 0.000 1.122 189 N HN 0.720 nan 8.380 nan 0.000 0.509 190 I N 0.680 121.207 120.570 -0.071 0.000 3.428 190 I HA 0.033 4.203 4.170 0.000 0.000 0.286 190 I C 0.111 176.091 176.117 -0.230 0.000 1.287 190 I CA 0.535 61.734 61.300 -0.168 0.000 1.396 190 I CB -0.165 37.682 38.000 -0.255 0.000 1.062 190 I HN 0.245 nan 8.210 nan 0.000 0.471 191 Y N 0.297 120.687 120.300 0.150 0.000 2.500 191 Y HA 0.276 4.826 4.550 0.000 0.000 0.284 191 Y C 0.307 176.334 175.900 0.212 0.000 1.118 191 Y CA -0.039 58.158 58.100 0.163 0.000 1.241 191 Y CB 0.195 38.746 38.460 0.152 0.000 1.171 191 Y HN 0.218 nan 8.280 nan 0.000 0.540 192 Y N 0.658 121.083 120.300 0.208 0.000 2.436 192 Y HA 0.507 5.057 4.550 0.000 0.000 0.327 192 Y C -3.161 172.796 175.900 0.094 0.000 1.138 192 Y CA -3.245 54.934 58.100 0.131 0.000 1.042 192 Y CB 1.451 39.981 38.460 0.116 0.000 1.302 192 Y HN -0.201 nan 8.280 nan 0.000 0.439 193 P HA 0.166 nan 4.420 nan 0.000 0.271 193 P C -0.869 176.323 177.300 -0.180 0.000 1.216 193 P CA -0.214 62.468 63.100 -0.696 0.000 0.776 193 P CB 0.809 32.144 31.700 -0.608 0.000 0.881 194 V N 5.559 125.453 119.914 -0.034 0.000 2.557 194 V HA 0.014 4.134 4.120 0.000 0.000 0.301 194 V C -1.727 174.374 176.094 0.012 0.000 1.026 194 V CA -0.792 61.528 62.300 0.034 0.000 1.137 194 V CB -0.608 31.259 31.823 0.074 0.000 0.917 194 V HN 0.617 nan 8.190 nan 0.000 0.484 195 P HA 0.090 nan 4.420 nan 0.000 0.267 195 P C 0.798 178.108 177.300 0.017 0.000 1.200 195 P CA 0.164 63.290 63.100 0.044 0.000 0.772 195 P CB 0.424 32.215 31.700 0.153 0.000 0.855 196 T N -2.883 111.554 114.554 -0.196 0.000 3.010 196 T HA 0.238 4.588 4.350 0.000 0.000 0.257 196 T C 0.468 174.449 174.700 -1.198 0.000 1.020 196 T CA -0.009 61.805 62.100 -0.476 0.000 0.938 196 T CB -0.185 68.511 68.868 -0.287 0.000 1.049 196 T HN 0.478 nan 8.240 nan 0.000 0.522 197 S N 0.062 115.273 115.700 -0.816 0.000 2.618 197 S HA 0.713 5.183 4.470 0.000 0.000 0.277 197 S C -1.835 172.761 174.600 -0.008 0.000 1.138 197 S CA -0.976 56.796 58.200 -0.713 0.000 0.844 197 S CB 2.088 65.072 63.200 -0.359 0.000 1.127 197 S HN 0.326 nan 8.310 nan 0.000 0.474 198 Y N 0.819 121.195 120.300 0.127 0.000 2.361 198 Y HA 0.423 4.973 4.550 -0.000 0.000 0.328 198 Y C -1.168 174.812 175.900 0.133 0.000 1.044 198 Y CA -0.452 57.770 58.100 0.203 0.000 1.085 198 Y CB 1.814 40.461 38.460 0.312 0.000 1.194 198 Y HN 0.818 nan 8.280 nan 0.000 0.438 199 Q N 5.015 124.471 119.800 -0.572 0.000 2.441 199 Q HA 0.254 4.594 4.340 0.000 0.000 0.234 199 Q C -0.740 174.890 176.000 -0.617 0.000 1.078 199 Q CA -0.590 54.956 55.803 -0.428 0.000 0.907 199 Q CB 0.165 28.754 28.738 -0.249 0.000 1.269 199 Q HN 0.639 nan 8.270 nan 0.000 0.502 200 N N 4.368 122.892 118.700 -0.293 0.000 2.357 200 N HA 0.014 4.754 4.740 0.000 0.000 0.257 200 N C -2.291 173.206 175.510 -0.022 0.000 1.250 200 N CA -0.374 52.661 53.050 -0.024 0.000 0.862 200 N CB 0.154 38.773 38.487 0.219 0.000 1.066 200 N HN 0.338 nan 8.380 nan 0.000 0.468 201 P HA 0.287 nan 4.420 nan 0.000 0.274 201 P C 0.552 178.033 177.300 0.302 0.000 1.237 201 P CA -0.052 63.039 63.100 -0.016 0.000 0.793 201 P CB 0.777 32.241 31.700 -0.393 0.000 0.977 202 G N 1.702 110.766 108.800 0.439 0.000 2.698 202 G HA2 -0.085 3.875 3.960 0.000 0.000 0.225 202 G HA3 -0.085 3.875 3.960 0.000 0.000 0.225 202 G C -2.864 172.228 174.900 0.321 0.000 1.345 202 G CA -0.567 44.859 45.100 0.543 0.000 0.871 202 G HN 0.655 nan 8.290 nan 0.000 0.540 203 P HA 0.555 nan 4.420 nan 0.000 0.276 203 P C 0.345 177.761 177.300 0.193 0.000 1.261 203 P CA 0.458 63.693 63.100 0.226 0.000 0.800 203 P CB 0.526 32.377 31.700 0.251 0.000 1.066 204 A N 1.048 123.964 122.820 0.160 0.000 2.483 204 A HA 0.191 4.511 4.320 0.000 0.000 0.238 204 A C 0.362 178.042 177.584 0.160 0.000 1.070 204 A CA -0.400 51.721 52.037 0.140 0.000 0.770 204 A CB -0.419 18.651 19.000 0.116 0.000 1.008 204 A HN 0.375 nan 8.150 nan 0.000 0.497 205 V N 2.689 122.678 119.914 0.126 0.000 2.540 205 V HA 0.007 4.127 4.120 0.000 0.000 0.297 205 V C 0.377 176.588 176.094 0.194 0.000 1.024 205 V CA 0.349 62.730 62.300 0.135 0.000 1.105 205 V CB -0.488 31.376 31.823 0.068 0.000 0.938 205 V HN 0.671 nan 8.190 nan 0.000 0.482 206 F N 6.200 126.241 119.950 0.152 0.000 2.495 206 F HA 0.479 5.006 4.527 -0.000 0.000 0.365 206 F C 0.622 176.488 175.800 0.110 0.000 1.090 206 F CA 0.057 58.141 58.000 0.140 0.000 1.235 206 F CB 0.662 39.781 39.000 0.198 0.000 1.119 206 F HN 0.588 nan 8.300 nan 0.000 0.562 207 S N 4.825 120.005 115.700 -0.868 0.000 2.569 207 S HA 0.657 5.127 4.470 0.000 0.000 0.280 207 S C -0.650 173.348 174.600 -1.003 0.000 1.111 207 S CA -1.053 56.679 58.200 -0.780 0.000 0.887 207 S CB 0.731 63.757 63.200 -0.290 0.000 1.095 207 S HN 0.816 nan 8.310 nan 0.000 0.476 208 c N 0.000 118.246 118.600 -0.591 0.000 2.653 208 c HA 0.000 4.570 4.570 0.000 0.000 0.325 208 c CA 0.000 56.140 56.329 -0.314 0.000 1.963 208 c CB 0.000 42.442 42.510 -0.114 0.000 2.134 208 c HN 0.000 nan 8.230 nan 0.000 0.568