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 3ccq_1_H DATA FIRST_RESID 4 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIKVERGEE L 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.655 176.600 0.092 0.000 0.988 4 K CA 0.000 56.342 56.287 0.092 0.000 0.838 4 K CB 0.000 32.601 32.500 0.168 0.000 1.064 5 P HA 0.344 nan 4.420 nan 0.000 0.274 5 P C 0.266 177.612 177.300 0.077 0.000 1.231 5 P CA -0.456 62.672 63.100 0.046 0.000 0.790 5 P CB 0.720 32.424 31.700 0.008 0.000 0.951 6 A N 1.248 124.113 122.820 0.075 0.000 2.119 6 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 6 A C 2.036 179.649 177.584 0.049 0.000 1.153 6 A CA 1.414 53.514 52.037 0.104 0.000 0.692 6 A CB -1.329 17.719 19.000 0.079 0.000 0.799 6 A HN 0.624 nan 8.150 nan 0.000 0.458 7 S N -0.047 115.653 115.700 -0.000 0.000 2.420 7 S HA -0.227 4.243 4.470 -0.000 0.000 0.237 7 S C 1.802 176.336 174.600 -0.110 0.000 1.023 7 S CA 1.790 59.966 58.200 -0.039 0.000 0.991 7 S CB -0.655 62.521 63.200 -0.041 0.000 0.792 7 S HN 0.560 nan 8.310 nan 0.000 0.488 8 M N -0.615 118.864 119.600 -0.202 0.000 2.492 8 M HA 0.119 4.599 4.480 -0.000 0.000 0.262 8 M C 0.846 176.697 176.300 -0.747 0.000 1.090 8 M CA 1.218 56.209 55.300 -0.516 0.000 1.110 8 M CB -0.107 32.049 32.600 -0.740 0.000 1.407 8 M HN 0.441 nan 8.290 nan 0.000 0.470 9 Y N -1.776 118.524 120.300 0.001 0.000 2.515 9 Y HA 0.177 4.727 4.550 -0.000 0.000 0.267 9 Y C 2.046 177.951 175.900 0.009 0.000 1.058 9 Y CA -0.624 57.479 58.100 0.004 0.000 1.231 9 Y CB 0.001 38.469 38.460 0.014 0.000 1.350 9 Y HN 0.075 nan 8.280 nan 0.000 0.554 10 R N 0.614 121.187 120.500 0.121 0.000 2.117 10 R HA -0.087 4.253 4.340 -0.000 0.000 0.243 10 R C -0.518 175.816 176.300 0.055 0.000 1.143 10 R CA 1.514 57.662 56.100 0.079 0.000 0.968 10 R CB -0.665 29.664 30.300 0.049 0.000 0.863 10 R HN 0.062 nan 8.270 nan 0.000 0.444 11 D N 1.092 121.514 120.400 0.037 0.000 2.313 11 D HA 0.224 4.864 4.640 -0.000 0.000 0.247 11 D C -0.084 176.238 176.300 0.037 0.000 1.094 11 D CA -0.285 53.730 54.000 0.026 0.000 0.925 11 D CB 1.193 41.997 40.800 0.006 0.000 1.188 11 D HN 0.128 nan 8.370 nan 0.000 0.430 12 I N 2.070 122.659 120.570 0.031 0.000 2.269 12 I HA 0.053 4.223 4.170 -0.000 0.000 0.293 12 I C 0.043 176.176 176.117 0.026 0.000 1.106 12 I CA -0.130 61.192 61.300 0.037 0.000 1.248 12 I CB 0.192 38.213 38.000 0.035 0.000 1.444 12 I HN 0.254 nan 8.210 nan 0.000 0.497 13 D N 4.039 124.453 120.400 0.024 0.000 2.620 13 D HA 0.220 4.860 4.640 -0.000 0.000 0.260 13 D C -0.080 176.226 176.300 0.010 0.000 1.367 13 D CA -0.331 53.676 54.000 0.012 0.000 0.805 13 D CB 0.406 41.206 40.800 -0.001 0.000 1.096 13 D HN 0.237 nan 8.370 nan 0.000 0.488 14 K N 0.111 120.524 120.400 0.022 0.000 2.509 14 K HA 0.588 4.908 4.320 -0.000 0.000 0.266 14 K C -2.777 173.846 176.600 0.038 0.000 0.987 14 K CA -1.784 54.513 56.287 0.017 0.000 0.868 14 K CB 1.735 34.236 32.500 0.002 0.000 1.421 14 K HN -0.161 nan 8.250 nan 0.000 0.444 15 P HA 0.115 nan 4.420 nan 0.000 0.272 15 P C -1.260 176.106 177.300 0.110 0.000 1.240 15 P CA -0.516 62.626 63.100 0.069 0.000 0.791 15 P CB 0.431 32.175 31.700 0.073 0.000 0.978 16 A N 1.419 124.305 122.820 0.111 0.000 2.491 16 A HA 0.100 4.420 4.320 -0.000 0.000 0.261 16 A C -0.852 176.862 177.584 0.216 0.000 1.101 16 A CA 0.276 52.393 52.037 0.134 0.000 0.772 16 A CB -1.009 18.044 19.000 0.087 0.000 1.043 16 A HN 0.521 nan 8.150 nan 0.000 0.501 17 Y N 3.677 124.015 120.300 0.064 0.000 2.915 17 Y HA 0.372 4.922 4.550 -0.000 0.000 0.350 17 Y C 1.251 177.198 175.900 0.077 0.000 1.061 17 Y CA -0.140 58.008 58.100 0.080 0.000 1.179 17 Y CB 0.812 39.320 38.460 0.080 0.000 1.180 17 Y HN 0.732 nan 8.280 nan 0.000 0.605 18 T N -1.137 113.397 114.554 -0.032 0.000 3.016 18 T HA 0.242 4.592 4.350 -0.000 0.000 0.271 18 T C 0.459 175.105 174.700 -0.088 0.000 0.968 18 T CA -0.324 61.740 62.100 -0.059 0.000 0.891 18 T CB 0.066 68.936 68.868 0.004 0.000 1.149 18 T HN 0.173 nan 8.240 nan 0.000 0.524 19 R N 2.779 123.238 120.500 -0.068 0.000 2.488 19 R HA 0.275 4.615 4.340 -0.000 0.000 0.306 19 R C 1.094 177.342 176.300 -0.088 0.000 1.271 19 R CA -0.119 55.973 56.100 -0.013 0.000 1.022 19 R CB -0.444 29.981 30.300 0.207 0.000 1.054 19 R HN 0.500 nan 8.270 nan 0.000 0.500 20 R N 1.543 121.971 120.500 -0.120 0.000 2.200 20 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 20 R C 1.351 177.548 176.300 -0.173 0.000 1.127 20 R CA 1.208 57.232 56.100 -0.127 0.000 0.989 20 R CB 0.210 30.454 30.300 -0.094 0.000 0.869 20 R HN 0.590 nan 8.270 nan 0.000 0.459 21 E N -0.189 119.829 120.200 -0.303 0.000 2.478 21 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 21 E C 0.476 176.716 176.600 -0.599 0.000 1.046 21 E CA 1.144 57.248 56.400 -0.492 0.000 0.870 21 E CB -0.014 29.281 29.700 -0.675 0.000 0.818 21 E HN 0.564 nan 8.360 nan 0.000 0.527 22 Y N 0.079 120.352 120.300 -0.045 0.000 2.563 22 Y HA 0.403 4.953 4.550 -0.000 0.000 0.250 22 Y C 0.746 176.633 175.900 -0.022 0.000 1.126 22 Y CA -0.552 57.533 58.100 -0.025 0.000 1.231 22 Y CB 1.022 39.474 38.460 -0.014 0.000 1.288 22 Y HN -0.142 nan 8.280 nan 0.000 0.537 23 I N 1.248 121.837 120.570 0.032 0.000 2.436 23 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 23 I C -0.271 175.846 176.117 -0.001 0.000 1.010 23 I CA -0.707 60.593 61.300 0.001 0.000 1.098 23 I CB 2.031 39.920 38.000 -0.186 0.000 1.266 23 I HN -0.033 nan 8.210 nan 0.000 0.434 24 T N 0.691 115.269 114.554 0.041 0.000 2.916 24 T HA 0.685 5.035 4.350 -0.000 0.000 0.292 24 T C 0.610 175.332 174.700 0.036 0.000 1.055 24 T CA -0.142 61.974 62.100 0.026 0.000 1.009 24 T CB 1.857 70.743 68.868 0.031 0.000 1.118 24 T HN 1.091 nan 8.240 nan 0.000 0.497 25 G N 1.249 110.061 108.800 0.021 0.000 2.147 25 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.244 25 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.244 25 G C 0.039 174.947 174.900 0.013 0.000 1.005 25 G CA -0.039 45.075 45.100 0.023 0.000 0.713 25 G HN 1.017 nan 8.290 nan 0.000 0.515 26 I N 1.589 122.158 120.570 -0.002 0.000 2.517 26 I HA 0.208 4.378 4.170 -0.000 0.000 0.285 26 I C -1.306 174.794 176.117 -0.029 0.000 1.106 26 I CA -1.674 59.612 61.300 -0.022 0.000 1.402 26 I CB 0.490 38.466 38.000 -0.041 0.000 1.399 26 I HN -0.065 nan 8.210 nan 0.000 0.535 27 P HA 0.079 nan 4.420 nan 0.000 0.266 27 P C 0.329 177.606 177.300 -0.038 0.000 1.195 27 P CA -0.184 62.903 63.100 -0.022 0.000 0.768 27 P CB 0.508 32.200 31.700 -0.013 0.000 0.838 28 G N 1.358 110.167 108.800 0.014 0.000 2.614 28 G HA2 0.219 4.179 3.960 -0.000 0.000 0.239 28 G HA3 0.219 4.179 3.960 -0.000 0.000 0.239 28 G C -0.074 174.873 174.900 0.078 0.000 1.240 28 G CA -0.314 44.805 45.100 0.030 0.000 0.842 28 G HN 0.512 nan 8.290 nan 0.000 0.584 29 S N -0.470 115.286 115.700 0.092 0.000 2.528 29 S HA 0.143 4.613 4.470 -0.000 0.000 0.277 29 S C 1.353 176.096 174.600 0.237 0.000 1.297 29 S CA -0.459 57.873 58.200 0.219 0.000 1.052 29 S CB 0.660 63.936 63.200 0.128 0.000 0.917 29 S HN 0.547 nan 8.310 nan 0.000 0.492 30 K N 3.656 124.235 120.400 0.298 0.000 2.432 30 K HA 0.171 4.491 4.320 -0.000 0.000 0.196 30 K C 0.043 176.632 176.600 -0.018 0.000 1.038 30 K CA 0.391 56.683 56.287 0.008 0.000 0.986 30 K CB -0.086 32.273 32.500 -0.235 0.000 0.782 30 K HN 0.662 nan 8.250 nan 0.000 0.485 31 I N 1.788 122.361 120.570 0.004 0.000 2.574 31 I HA -0.081 4.089 4.170 -0.000 0.000 0.291 31 I C 1.446 177.535 176.117 -0.046 0.000 1.131 31 I CA -0.405 60.848 61.300 -0.078 0.000 1.352 31 I CB 0.863 38.761 38.000 -0.170 0.000 1.431 31 I HN 0.125 nan 8.210 nan 0.000 0.543 32 A N 6.165 128.959 122.820 -0.044 0.000 1.877 32 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 32 A C 0.902 178.490 177.584 0.008 0.000 1.186 32 A CA 1.364 53.397 52.037 -0.007 0.000 0.620 32 A CB -0.066 18.930 19.000 -0.008 0.000 0.822 32 A HN 0.774 nan 8.150 nan 0.000 0.443 33 Q N -3.852 115.927 119.800 -0.035 0.000 2.416 33 Q HA 0.567 4.907 4.340 -0.000 0.000 0.281 33 Q C -0.637 175.306 176.000 -0.096 0.000 1.067 33 Q CA -0.484 55.324 55.803 0.009 0.000 0.809 33 Q CB 1.692 30.452 28.738 0.037 0.000 1.418 33 Q HN 0.502 nan 8.270 nan 0.000 0.411 34 H N -0.880 118.197 119.070 0.012 0.000 2.788 34 H HA 0.223 4.779 4.556 -0.000 0.000 0.262 34 H C -0.553 174.821 175.328 0.078 0.000 0.968 34 H CA 0.161 56.203 56.048 -0.010 0.000 1.218 34 H CB 0.998 30.720 29.762 -0.068 0.000 1.443 34 H HN 0.048 nan 8.280 nan 0.000 0.478 35 K N 1.364 121.881 120.400 0.194 0.000 2.265 35 K HA 0.421 4.741 4.320 -0.000 0.000 0.267 35 K C -0.780 175.886 176.600 0.111 0.000 0.994 35 K CA -0.028 56.351 56.287 0.153 0.000 0.860 35 K CB 1.854 34.431 32.500 0.128 0.000 1.099 35 K HN 0.159 nan 8.250 nan 0.000 0.448 36 M N 0.120 119.789 119.600 0.116 0.000 2.690 36 M HA 0.506 4.986 4.480 -0.000 0.000 0.302 36 M C 0.728 177.039 176.300 0.019 0.000 1.234 36 M CA -0.183 55.176 55.300 0.097 0.000 0.853 36 M CB 2.319 35.014 32.600 0.159 0.000 1.748 36 M HN 0.823 nan 8.290 nan 0.000 0.469 37 G N 1.265 110.000 108.800 -0.109 0.000 2.527 37 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.262 37 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.262 37 G C -0.507 174.185 174.900 -0.348 0.000 1.153 37 G CA -0.480 44.252 45.100 -0.614 0.000 0.954 37 G HN 0.664 nan 8.290 nan 0.000 0.552 38 R N 1.637 121.960 120.500 -0.295 0.000 2.471 38 R HA 0.313 4.653 4.340 -0.000 0.000 0.292 38 R C 1.463 177.736 176.300 -0.045 0.000 1.192 38 R CA 0.232 56.259 56.100 -0.122 0.000 1.257 38 R CB 0.654 30.915 30.300 -0.065 0.000 1.130 38 R HN 0.695 nan 8.270 nan 0.000 0.558 39 K N 0.781 121.164 120.400 -0.029 0.000 2.574 39 K HA -0.130 4.190 4.320 -0.000 0.000 0.193 39 K C 0.855 177.460 176.600 0.009 0.000 1.035 39 K CA 1.061 57.350 56.287 0.004 0.000 0.982 39 K CB 0.311 32.822 32.500 0.019 0.000 0.795 39 K HN 0.447 nan 8.250 nan 0.000 0.491 40 Q N 0.888 120.690 119.800 0.004 0.000 2.297 40 Q HA 0.065 4.405 4.340 -0.000 0.000 0.203 40 Q C 0.398 176.406 176.000 0.013 0.000 0.931 40 Q CA 0.366 56.173 55.803 0.006 0.000 0.885 40 Q CB 0.293 29.031 28.738 0.001 0.000 0.991 40 Q HN 0.228 nan 8.270 nan 0.000 0.498 41 K N 1.395 121.814 120.400 0.032 0.000 2.154 41 K HA 0.048 4.368 4.320 -0.000 0.000 0.264 41 K C -0.596 176.046 176.600 0.069 0.000 1.008 41 K CA -0.372 55.948 56.287 0.055 0.000 0.937 41 K CB 0.761 33.324 32.500 0.105 0.000 1.002 41 K HN -0.109 nan 8.250 nan 0.000 0.469 42 D N 1.055 121.486 120.400 0.052 0.000 2.354 42 D HA 0.099 4.739 4.640 -0.000 0.000 0.247 42 D C 0.652 176.976 176.300 0.041 0.000 1.138 42 D CA -0.003 54.006 54.000 0.014 0.000 0.958 42 D CB 1.569 42.363 40.800 -0.009 0.000 1.144 42 D HN 0.655 nan 8.370 nan 0.000 0.458 43 A N 0.902 123.622 122.820 -0.167 0.000 1.968 43 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 43 A C 1.348 178.883 177.584 -0.082 0.000 1.169 43 A CA 1.036 52.788 52.037 -0.475 0.000 0.638 43 A CB -0.047 18.363 19.000 -0.984 0.000 0.812 43 A HN 0.440 nan 8.150 nan 0.000 0.446 44 D N 0.284 120.674 120.400 -0.018 0.000 2.363 44 D HA -0.044 4.596 4.640 -0.000 0.000 0.220 44 D C 0.052 176.387 176.300 0.058 0.000 0.994 44 D CA 0.635 54.663 54.000 0.047 0.000 0.890 44 D CB -0.144 40.669 40.800 0.020 0.000 0.906 44 D HN 0.353 nan 8.370 nan 0.000 0.530 45 D N -0.585 119.846 120.400 0.052 0.000 2.328 45 D HA 0.001 4.641 4.640 -0.000 0.000 0.226 45 D C -0.363 175.799 176.300 -0.230 0.000 1.066 45 D CA 0.198 54.144 54.000 -0.090 0.000 0.861 45 D CB -0.055 40.646 40.800 -0.165 0.000 0.912 45 D HN 0.244 nan 8.370 nan 0.000 0.521 46 Y N -0.695 119.633 120.300 0.047 0.000 2.376 46 Y HA 0.304 4.854 4.550 -0.000 0.000 0.340 46 Y C -1.536 174.422 175.900 0.097 0.000 0.965 46 Y CA -2.207 55.947 58.100 0.090 0.000 1.078 46 Y CB 1.989 40.545 38.460 0.160 0.000 1.193 46 Y HN -0.186 nan 8.280 nan 0.000 0.452 47 P HA -0.074 nan 4.420 nan 0.000 0.219 47 P C -0.482 176.908 177.300 0.151 0.000 1.150 47 P CA 1.036 64.217 63.100 0.136 0.000 0.814 47 P CB 0.432 32.187 31.700 0.090 0.000 0.787 48 V N 0.602 120.626 119.914 0.184 0.000 2.417 48 V HA 0.331 4.450 4.120 -0.000 0.000 0.291 48 V C -0.163 176.014 176.094 0.138 0.000 1.024 48 V CA -0.539 61.841 62.300 0.133 0.000 0.861 48 V CB 1.623 33.498 31.823 0.087 0.000 0.985 48 V HN -0.048 nan 8.190 nan 0.000 0.436 49 Q N 5.212 125.066 119.800 0.090 0.000 2.464 49 Q HA 0.548 4.888 4.340 -0.000 0.000 0.256 49 Q C -1.522 174.448 176.000 -0.050 0.000 1.020 49 Q CA -0.387 55.412 55.803 -0.008 0.000 0.716 49 Q CB 1.241 30.038 28.738 0.098 0.000 1.230 49 Q HN 0.781 nan 8.270 nan 0.000 0.494 50 I N 2.313 122.838 120.570 -0.076 0.000 2.336 50 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 50 I C -0.190 176.046 176.117 0.199 0.000 0.991 50 I CA -0.465 60.858 61.300 0.039 0.000 1.227 50 I CB 1.928 39.933 38.000 0.009 0.000 1.366 50 I HN 0.469 nan 8.210 nan 0.000 0.466 51 S N 6.078 121.902 115.700 0.207 0.000 2.621 51 S HA 0.607 5.077 4.470 -0.000 0.000 0.302 51 S C -0.705 173.953 174.600 0.096 0.000 1.093 51 S CA -0.615 57.688 58.200 0.173 0.000 1.017 51 S CB 2.153 65.384 63.200 0.052 0.000 1.077 51 S HN 0.400 nan 8.310 nan 0.000 0.517 52 L N 2.713 123.813 121.223 -0.205 0.000 2.276 52 L HA 0.584 4.924 4.340 -0.000 0.000 0.286 52 L C -1.300 175.502 176.870 -0.112 0.000 1.024 52 L CA -0.218 54.446 54.840 -0.293 0.000 0.826 52 L CB 0.117 41.769 42.059 -0.679 0.000 1.211 52 L HN 0.590 nan 8.230 nan 0.000 0.422 53 I N 5.598 126.141 120.570 -0.044 0.000 2.354 53 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 53 I C -0.289 175.809 176.117 -0.032 0.000 0.989 53 I CA -0.998 60.284 61.300 -0.031 0.000 1.188 53 I CB 1.819 39.813 38.000 -0.010 0.000 1.342 53 I HN 0.217 nan 8.210 nan 0.000 0.457 54 V N 6.766 126.659 119.914 -0.036 0.000 2.508 54 V HA 0.038 4.158 4.120 -0.000 0.000 0.281 54 V C 1.158 177.234 176.094 -0.029 0.000 1.041 54 V CA 0.118 62.398 62.300 -0.033 0.000 1.016 54 V CB 0.940 32.744 31.823 -0.033 0.000 0.984 54 V HN 0.793 nan 8.190 nan 0.000 0.478 55 E N 2.983 123.161 120.200 -0.036 0.000 2.478 55 E HA 0.093 4.443 4.350 -0.000 0.000 0.194 55 E C 0.114 176.699 176.600 -0.025 0.000 1.045 55 E CA 0.296 56.676 56.400 -0.033 0.000 0.868 55 E CB 0.467 30.138 29.700 -0.047 0.000 0.885 55 E HN 0.735 nan 8.360 nan 0.000 0.505 56 E N 0.113 120.300 120.200 -0.021 0.000 2.367 56 E HA 0.241 4.591 4.350 -0.000 0.000 0.273 56 E C -1.056 175.540 176.600 -0.007 0.000 0.903 56 E CA -0.492 55.900 56.400 -0.013 0.000 0.764 56 E CB 2.159 31.851 29.700 -0.013 0.000 1.252 56 E HN -0.178 nan 8.360 nan 0.000 0.446 57 T N 1.794 116.347 114.554 -0.001 0.000 2.779 57 T HA 0.346 4.696 4.350 -0.000 0.000 0.296 57 T C 0.028 174.733 174.700 0.009 0.000 0.938 57 T CA -0.304 61.799 62.100 0.005 0.000 1.119 57 T CB 0.076 68.949 68.868 0.008 0.000 0.891 57 T HN 0.340 nan 8.240 nan 0.000 0.526 58 V N 1.738 121.660 119.914 0.013 0.000 3.103 58 V HA 0.652 4.772 4.120 -0.000 0.000 0.311 58 V C -1.435 174.677 176.094 0.030 0.000 1.322 58 V CA -1.284 61.028 62.300 0.021 0.000 1.063 58 V CB 2.212 34.045 31.823 0.017 0.000 1.090 58 V HN 0.612 nan 8.190 nan 0.000 0.462 59 Q N 1.006 120.831 119.800 0.042 0.000 2.327 59 Q HA 0.661 5.001 4.340 -0.000 0.000 0.270 59 Q C -1.657 174.374 176.000 0.051 0.000 1.022 59 Q CA -0.416 55.419 55.803 0.053 0.000 0.773 59 Q CB 2.355 31.140 28.738 0.079 0.000 1.251 59 Q HN 0.669 nan 8.270 nan 0.000 0.457 60 L N 3.321 124.564 121.223 0.033 0.000 2.294 60 L HA 0.503 4.843 4.340 -0.000 0.000 0.283 60 L C 0.251 177.140 176.870 0.031 0.000 1.015 60 L CA -0.766 54.089 54.840 0.026 0.000 0.831 60 L CB 0.894 42.951 42.059 -0.003 0.000 1.217 60 L HN 0.354 nan 8.230 nan 0.000 0.420 61 R N 1.794 122.323 120.500 0.048 0.000 2.734 61 R HA 0.008 4.348 4.340 -0.000 0.000 0.266 61 R C 1.256 177.620 176.300 0.107 0.000 1.044 61 R CA -0.454 55.692 56.100 0.078 0.000 1.128 61 R CB 0.473 30.814 30.300 0.069 0.000 1.010 61 R HN 0.651 nan 8.270 nan 0.000 0.461 62 H N 1.483 120.518 119.070 -0.058 0.000 2.518 62 H HA -0.065 4.491 4.556 -0.000 0.000 0.292 62 H C 1.500 176.799 175.328 -0.048 0.000 1.068 62 H CA 1.450 57.463 56.048 -0.059 0.000 1.275 62 H CB -0.448 29.282 29.762 -0.054 0.000 1.375 62 H HN 0.778 nan 8.280 nan 0.000 0.563 63 G N 0.211 108.826 108.800 -0.309 0.000 2.394 63 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.215 63 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.215 63 G C 1.858 176.684 174.900 -0.123 0.000 1.165 63 G CA 0.683 45.605 45.100 -0.297 0.000 0.784 63 G HN 0.487 nan 8.290 nan 0.000 0.535 64 S N 0.185 115.852 115.700 -0.054 0.000 2.387 64 S HA 0.006 4.476 4.470 -0.000 0.000 0.226 64 S C 2.248 176.845 174.600 -0.006 0.000 1.026 64 S CA 0.340 58.531 58.200 -0.015 0.000 0.972 64 S CB -0.148 63.059 63.200 0.011 0.000 0.814 64 S HN 0.131 nan 8.310 nan 0.000 0.477 65 L N 1.905 123.115 121.223 -0.022 0.000 2.012 65 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 65 L C 2.511 179.371 176.870 -0.016 0.000 1.073 65 L CA 1.821 56.643 54.840 -0.031 0.000 0.748 65 L CB -1.191 40.822 42.059 -0.077 0.000 0.891 65 L HN 0.261 nan 8.230 nan 0.000 0.431 66 E N -0.294 119.871 120.200 -0.059 0.000 2.047 66 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 66 E C 2.168 178.749 176.600 -0.032 0.000 0.987 66 E CA 1.528 57.891 56.400 -0.061 0.000 0.799 66 E CB -0.305 29.337 29.700 -0.097 0.000 0.752 66 E HN 0.338 nan 8.360 nan 0.000 0.449 67 A N 0.351 123.150 122.820 -0.036 0.000 1.908 67 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 67 A C 2.449 180.029 177.584 -0.006 0.000 1.181 67 A CA 2.729 54.751 52.037 -0.024 0.000 0.627 67 A CB -1.031 17.953 19.000 -0.026 0.000 0.818 67 A HN 0.472 nan 8.150 nan 0.000 0.445 68 S N -0.815 114.902 115.700 0.030 0.000 2.377 68 S HA -0.096 4.374 4.470 -0.000 0.000 0.223 68 S C 2.069 176.678 174.600 0.016 0.000 1.030 68 S CA 0.897 59.125 58.200 0.047 0.000 0.970 68 S CB -0.486 62.798 63.200 0.140 0.000 0.830 68 S HN 0.556 nan 8.310 nan 0.000 0.473 69 R N 0.556 121.128 120.500 0.120 0.000 2.096 69 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 69 R C 2.208 178.484 176.300 -0.041 0.000 1.127 69 R CA 1.316 57.458 56.100 0.069 0.000 0.968 69 R CB -0.671 29.742 30.300 0.189 0.000 0.861 69 R HN 0.485 nan 8.270 nan 0.000 0.440 70 L N 0.848 122.057 121.223 -0.023 0.000 1.973 70 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 70 L C 2.398 179.241 176.870 -0.046 0.000 1.073 70 L CA 2.469 57.291 54.840 -0.031 0.000 0.746 70 L CB -0.870 41.172 42.059 -0.027 0.000 0.891 70 L HN 0.264 nan 8.230 nan 0.000 0.433 71 S N -0.745 114.925 115.700 -0.050 0.000 2.500 71 S HA -0.079 4.391 4.470 -0.000 0.000 0.239 71 S C 1.833 176.385 174.600 -0.080 0.000 0.989 71 S CA 0.837 59.002 58.200 -0.059 0.000 0.951 71 S CB -0.634 62.528 63.200 -0.063 0.000 0.759 71 S HN 0.507 nan 8.310 nan 0.000 0.523 72 A N 2.441 125.193 122.820 -0.114 0.000 1.871 72 A HA 0.129 4.449 4.320 -0.000 0.000 0.211 72 A C 2.204 179.717 177.584 -0.117 0.000 1.207 72 A CA 0.901 52.852 52.037 -0.144 0.000 0.620 72 A CB -0.877 17.957 19.000 -0.276 0.000 0.860 72 A HN 0.630 nan 8.150 nan 0.000 0.450 73 N N -0.541 118.091 118.700 -0.114 0.000 2.331 73 N HA -0.109 4.631 4.740 -0.000 0.000 0.180 73 N C 1.900 177.370 175.510 -0.067 0.000 1.019 73 N CA 0.552 53.552 53.050 -0.083 0.000 0.881 73 N CB -0.135 38.347 38.487 -0.010 0.000 0.972 73 N HN 0.421 nan 8.380 nan 0.000 0.435 74 R N -0.398 120.076 120.500 -0.043 0.000 2.148 74 R HA -0.155 4.185 4.340 -0.000 0.000 0.227 74 R C 1.908 178.184 176.300 -0.040 0.000 1.103 74 R CA 1.131 57.212 56.100 -0.032 0.000 0.983 74 R CB -0.180 30.108 30.300 -0.020 0.000 0.874 74 R HN 0.367 nan 8.270 nan 0.000 0.451 75 H N 0.204 119.186 119.070 -0.147 0.000 2.372 75 H HA 0.039 4.595 4.556 -0.000 0.000 0.301 75 H C 1.914 177.099 175.328 -0.238 0.000 1.065 75 H CA 1.385 57.330 56.048 -0.171 0.000 1.364 75 H CB -0.147 29.513 29.762 -0.170 0.000 1.406 75 H HN 0.070 nan 8.280 nan 0.000 0.521 76 L N -0.110 120.914 121.223 -0.332 0.000 2.079 76 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 76 L C 2.345 178.926 176.870 -0.483 0.000 1.081 76 L CA 1.246 55.737 54.840 -0.581 0.000 0.752 76 L CB -0.390 41.145 42.059 -0.873 0.000 0.896 76 L HN 0.370 nan 8.230 nan 0.000 0.433 77 I N -0.249 120.168 120.570 -0.253 0.000 2.202 77 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 77 I C 2.745 178.768 176.117 -0.156 0.000 1.091 77 I CA 1.285 62.527 61.300 -0.096 0.000 1.368 77 I CB -0.283 37.703 38.000 -0.023 0.000 1.058 77 I HN 0.244 nan 8.210 nan 0.000 0.410 78 K N 0.746 121.019 120.400 -0.213 0.000 2.032 78 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 78 K C 1.967 178.383 176.600 -0.305 0.000 1.048 78 K CA 1.579 57.734 56.287 -0.221 0.000 0.927 78 K CB 0.075 32.451 32.500 -0.207 0.000 0.712 78 K HN 0.211 nan 8.250 nan 0.000 0.441 79 E N 0.256 120.151 120.200 -0.508 0.000 2.122 79 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 79 E C 1.751 178.091 176.600 -0.432 0.000 0.977 79 E CA 0.757 56.789 56.400 -0.614 0.000 0.820 79 E CB 0.237 29.267 29.700 -1.118 0.000 0.770 79 E HN 0.388 nan 8.360 nan 0.000 0.462 80 L N -0.328 120.705 121.223 -0.316 0.000 2.728 80 L HA 0.326 4.666 4.340 -0.000 0.000 0.238 80 L C 0.741 177.607 176.870 -0.006 0.000 1.143 80 L CA 0.017 54.786 54.840 -0.119 0.000 0.937 80 L CB 0.127 42.159 42.059 -0.044 0.000 1.225 80 L HN 0.029 nan 8.230 nan 0.000 0.507 81 G N 1.003 109.777 108.800 -0.043 0.000 2.758 81 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.686 81 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.686 81 G C 0.239 175.175 174.900 0.059 0.000 1.389 81 G CA -0.409 44.693 45.100 0.002 0.000 0.845 81 G HN 0.341 nan 8.290 nan 0.000 0.572 82 E N 0.323 120.545 120.200 0.037 0.000 2.409 82 E HA -0.032 4.318 4.350 -0.000 0.000 0.198 82 E C 1.109 177.738 176.600 0.048 0.000 1.024 82 E CA 1.376 57.805 56.400 0.049 0.000 0.861 82 E CB 0.159 29.872 29.700 0.020 0.000 0.788 82 E HN 0.647 nan 8.360 nan 0.000 0.521 83 E N 0.084 120.309 120.200 0.042 0.000 3.428 83 E HA 0.164 4.514 4.350 -0.000 0.000 0.191 83 E C 0.111 176.719 176.600 0.014 0.000 0.980 83 E CA -0.439 55.960 56.400 -0.001 0.000 1.305 83 E CB 1.182 30.878 29.700 -0.006 0.000 1.105 83 E HN 0.096 nan 8.360 nan 0.000 0.455 84 G N 0.623 109.484 108.800 0.102 0.000 2.716 84 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.251 84 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.251 84 G C -0.057 174.908 174.900 0.109 0.000 1.224 84 G CA -0.260 44.944 45.100 0.174 0.000 0.891 84 G HN 0.093 nan 8.290 nan 0.000 0.561 85 D N -0.237 120.276 120.400 0.190 0.000 2.741 85 D HA 0.337 4.977 4.640 -0.000 0.000 0.233 85 D C -0.461 176.082 176.300 0.405 0.000 1.160 85 D CA -0.199 53.934 54.000 0.222 0.000 1.003 85 D CB -0.542 40.364 40.800 0.177 0.000 1.064 85 D HN 0.367 nan 8.370 nan 0.000 0.503 86 Y N -1.560 118.837 120.300 0.161 0.000 2.677 86 Y HA 0.629 5.179 4.550 -0.000 0.000 0.334 86 Y C -1.470 174.378 175.900 -0.086 0.000 1.154 86 Y CA -1.487 56.601 58.100 -0.020 0.000 1.070 86 Y CB 1.168 39.604 38.460 -0.039 0.000 1.294 86 Y HN -0.044 nan 8.280 nan 0.000 0.475 87 K N 2.223 122.593 120.400 -0.050 0.000 2.670 87 K HA 0.427 4.747 4.320 -0.000 0.000 0.274 87 K C -2.084 174.641 176.600 0.209 0.000 1.068 87 K CA -0.667 55.608 56.287 -0.020 0.000 0.967 87 K CB 1.576 34.016 32.500 -0.100 0.000 1.297 87 K HN 0.963 nan 8.250 nan 0.000 0.477 88 M N 2.088 121.849 119.600 0.269 0.000 2.444 88 M HA 0.443 4.923 4.480 -0.000 0.000 0.319 88 M C -1.106 175.362 176.300 0.279 0.000 1.183 88 M CA 0.056 55.514 55.300 0.263 0.000 1.032 88 M CB 2.131 34.868 32.600 0.229 0.000 1.569 88 M HN 0.785 nan 8.290 nan 0.000 0.468 89 T N 3.731 118.480 114.554 0.325 0.000 2.952 89 T HA 0.466 4.816 4.350 -0.000 0.000 0.305 89 T C -1.585 173.314 174.700 0.332 0.000 1.064 89 T CA -0.613 61.673 62.100 0.311 0.000 1.008 89 T CB 1.559 70.615 68.868 0.313 0.000 1.078 89 T HN 0.561 nan 8.240 nan 0.000 0.459 90 L N 4.625 125.989 121.223 0.235 0.000 2.277 90 L HA 0.462 4.802 4.340 -0.000 0.000 0.284 90 L C 1.442 178.362 176.870 0.082 0.000 1.028 90 L CA -0.443 54.403 54.840 0.010 0.000 0.835 90 L CB 0.458 42.441 42.059 -0.128 0.000 1.215 90 L HN 0.626 nan 8.230 nan 0.000 0.425 91 R N 2.091 122.605 120.500 0.023 0.000 2.200 91 R HA 0.137 4.477 4.340 -0.000 0.000 0.208 91 R C -0.065 176.343 176.300 0.180 0.000 1.033 91 R CA 0.118 56.297 56.100 0.131 0.000 1.000 91 R CB -0.210 30.152 30.300 0.103 0.000 0.906 91 R HN 0.352 nan 8.270 nan 0.000 0.462 92 K N 1.211 121.631 120.400 0.033 0.000 2.098 92 K HA 0.354 4.674 4.320 -0.000 0.000 0.261 92 K C -0.790 175.830 176.600 0.033 0.000 0.987 92 K CA -0.542 55.803 56.287 0.095 0.000 0.916 92 K CB 0.801 33.289 32.500 -0.019 0.000 1.039 92 K HN -0.128 nan 8.250 nan 0.000 0.455 93 F N 1.554 121.456 119.950 -0.081 0.000 2.556 93 F HA 0.272 4.799 4.527 -0.000 0.000 0.314 93 F C -1.889 173.680 175.800 -0.384 0.000 1.106 93 F CA -2.362 55.502 58.000 -0.227 0.000 0.911 93 F CB 1.945 40.675 39.000 -0.451 0.000 1.190 93 F HN 0.283 nan 8.300 nan 0.000 0.448 94 P HA 0.060 nan 4.420 nan 0.000 0.264 94 P C 0.004 177.213 177.300 -0.151 0.000 1.537 94 P CA 0.356 63.393 63.100 -0.106 0.000 1.189 94 P CB 0.143 31.806 31.700 -0.062 0.000 1.687 95 H N 0.731 119.835 119.070 0.058 0.000 2.451 95 H HA 0.040 4.596 4.556 -0.000 0.000 0.294 95 H C 0.895 176.229 175.328 0.010 0.000 1.028 95 H CA 0.533 56.598 56.048 0.029 0.000 1.349 95 H CB 0.085 29.866 29.762 0.032 0.000 1.444 95 H HN 0.359 nan 8.280 nan 0.000 0.538 96 Q N 2.140 122.024 119.800 0.140 0.000 2.262 96 Q HA 0.149 4.489 4.340 -0.000 0.000 0.272 96 Q C -0.803 175.239 176.000 0.069 0.000 1.076 96 Q CA -0.056 55.814 55.803 0.111 0.000 0.905 96 Q CB 0.404 29.206 28.738 0.106 0.000 1.182 96 Q HN -0.036 nan 8.270 nan 0.000 0.390 97 V N 6.431 126.406 119.914 0.101 0.000 2.583 97 V HA 0.270 4.390 4.120 -0.000 0.000 0.287 97 V C 0.198 176.403 176.094 0.186 0.000 1.051 97 V CA -0.396 61.961 62.300 0.095 0.000 1.010 97 V CB 0.693 32.539 31.823 0.039 0.000 0.988 97 V HN 0.708 nan 8.190 nan 0.000 0.478 98 L N 5.752 126.994 121.223 0.032 0.000 2.331 98 L HA 0.701 5.041 4.340 -0.000 0.000 0.275 98 L C 0.217 177.084 176.870 -0.005 0.000 1.022 98 L CA -0.731 54.089 54.840 -0.033 0.000 0.812 98 L CB 1.547 43.389 42.059 -0.361 0.000 1.257 98 L HN 0.617 nan 8.230 nan 0.000 0.435 99 R N 0.855 121.370 120.500 0.025 0.000 3.006 99 R HA 0.754 5.094 4.340 -0.000 0.000 0.235 99 R C -1.147 175.205 176.300 0.086 0.000 1.362 99 R CA -0.980 55.106 56.100 -0.022 0.000 1.067 99 R CB 1.884 32.040 30.300 -0.240 0.000 1.396 99 R HN 0.592 nan 8.270 nan 0.000 0.504 100 E N 0.605 120.814 120.200 0.015 0.000 2.397 100 E HA 0.064 4.414 4.350 -0.000 0.000 0.293 100 E C -1.634 174.959 176.600 -0.011 0.000 0.930 100 E CA -0.482 55.944 56.400 0.043 0.000 0.793 100 E CB 1.267 31.030 29.700 0.106 0.000 1.259 100 E HN 0.489 nan 8.360 nan 0.000 0.406 101 N N 4.271 122.955 118.700 -0.028 0.000 3.050 101 N HA 0.062 4.802 4.740 -0.000 0.000 0.289 101 N C -0.720 174.789 175.510 -0.001 0.000 1.209 101 N CA -0.009 53.028 53.050 -0.022 0.000 1.154 101 N CB 0.144 38.613 38.487 -0.029 0.000 1.444 101 N HN 0.418 nan 8.380 nan 0.000 0.529 115 G N 1.327 110.133 108.800 0.011 0.000 3.554 115 G HA2 0.152 4.112 3.960 -0.000 0.000 0.168 115 G HA3 0.152 4.112 3.960 -0.000 0.000 0.168 115 G C 0.057 174.962 174.900 0.008 0.000 1.271 115 G CA -0.173 44.932 45.100 0.007 0.000 1.339 115 G HN 0.360 nan 8.290 nan 0.000 0.731 116 M N 1.198 120.803 119.600 0.008 0.000 2.371 116 M HA 0.356 4.836 4.480 -0.000 0.000 0.246 116 M C 1.034 177.344 176.300 0.017 0.000 1.103 116 M CA -0.192 55.114 55.300 0.009 0.000 1.010 116 M CB -0.186 32.417 32.600 0.005 0.000 1.457 116 M HN 0.353 nan 8.290 nan 0.000 0.486 117 R N 1.307 121.817 120.500 0.017 0.000 2.442 117 R HA 0.369 4.709 4.340 -0.000 0.000 0.291 117 R C 0.256 176.574 176.300 0.030 0.000 1.069 117 R CA 0.695 56.806 56.100 0.020 0.000 1.022 117 R CB 0.391 30.700 30.300 0.016 0.000 0.976 117 R HN 0.281 nan 8.270 nan 0.000 0.443 118 A N 3.173 126.014 122.820 0.036 0.000 2.362 118 A HA -0.220 4.100 4.320 -0.000 0.000 0.290 118 A C 0.897 178.525 177.584 0.073 0.000 1.441 118 A CA 0.932 53.002 52.037 0.054 0.000 0.743 118 A CB -1.707 17.321 19.000 0.046 0.000 1.125 118 A HN 1.014 nan 8.150 nan 0.000 0.378 119 A N 0.238 123.105 122.820 0.077 0.000 2.218 119 A HA 0.439 4.759 4.320 -0.000 0.000 0.209 119 A C 0.553 178.190 177.584 0.089 0.000 1.168 119 A CA 0.452 52.528 52.037 0.065 0.000 0.804 119 A CB -0.104 18.917 19.000 0.035 0.000 0.834 119 A HN 1.619 nan 8.150 nan 0.000 0.482 120 F N 1.826 121.769 119.950 -0.012 0.000 2.571 120 F HA 0.373 4.900 4.527 -0.000 0.000 0.390 120 F C 1.193 176.990 175.800 -0.004 0.000 1.043 120 F CA -0.053 57.935 58.000 -0.020 0.000 1.164 120 F CB 0.092 39.082 39.000 -0.017 0.000 1.049 120 F HN 0.167 nan 8.300 nan 0.000 0.552 121 G N 5.874 114.452 108.800 -0.370 0.000 2.667 121 G HA2 0.255 4.215 3.960 -0.000 0.000 0.250 121 G HA3 0.255 4.215 3.960 -0.000 0.000 0.250 121 G C -0.884 173.927 174.900 -0.149 0.000 1.212 121 G CA -0.864 44.107 45.100 -0.215 0.000 0.874 121 G HN 0.823 nan 8.290 nan 0.000 0.561 122 K N -0.859 119.523 120.400 -0.030 0.000 2.095 122 K HA 0.523 4.843 4.320 -0.000 0.000 0.252 122 K C -0.775 175.839 176.600 0.024 0.000 0.977 122 K CA -0.958 55.349 56.287 0.034 0.000 0.900 122 K CB 1.475 34.005 32.500 0.050 0.000 1.060 122 K HN 0.119 nan 8.250 nan 0.000 0.449 123 I N 2.681 123.289 120.570 0.063 0.000 2.587 123 I HA -0.119 4.051 4.170 -0.000 0.000 0.284 123 I C 0.944 177.075 176.117 0.022 0.000 1.134 123 I CA 0.191 61.525 61.300 0.057 0.000 1.410 123 I CB 1.156 39.203 38.000 0.079 0.000 1.392 123 I HN 0.682 nan 8.210 nan 0.000 0.545 124 V N 3.152 123.063 119.914 -0.006 0.000 3.635 124 V HA 0.778 4.898 4.120 -0.000 0.000 0.266 124 V C 0.709 176.767 176.094 -0.061 0.000 1.316 124 V CA 0.753 63.042 62.300 -0.019 0.000 1.060 124 V CB -0.149 31.674 31.823 0.000 0.000 0.820 124 V HN 0.812 nan 8.190 nan 0.000 0.447 125 G N 0.299 109.028 108.800 -0.119 0.000 2.427 125 G HA2 0.555 4.515 3.960 -0.000 0.000 0.306 125 G HA3 0.555 4.515 3.960 -0.000 0.000 0.306 125 G C -0.826 173.930 174.900 -0.241 0.000 1.280 125 G CA 0.243 45.230 45.100 -0.188 0.000 0.837 125 G HN 0.826 nan 8.290 nan 0.000 0.482 126 T N -2.756 111.582 114.554 -0.360 0.000 2.896 126 T HA 0.948 5.298 4.350 -0.000 0.000 0.297 126 T C -0.403 174.197 174.700 -0.167 0.000 1.108 126 T CA 0.088 62.034 62.100 -0.257 0.000 1.004 126 T CB 1.800 70.492 68.868 -0.293 0.000 1.159 126 T HN 2.292 nan 8.240 nan 0.000 0.499 127 A N 0.545 123.323 122.820 -0.070 0.000 2.594 127 A HA 0.949 5.269 4.320 -0.000 0.000 0.291 127 A C -0.903 176.688 177.584 0.012 0.000 1.105 127 A CA -0.788 51.243 52.037 -0.011 0.000 0.694 127 A CB 1.280 20.282 19.000 0.003 0.000 1.291 127 A HN 1.730 nan 8.150 nan 0.000 0.410 128 A N 1.253 124.084 122.820 0.017 0.000 2.273 128 A HA 0.652 4.972 4.320 -0.000 0.000 0.315 128 A C 0.032 177.639 177.584 0.039 0.000 1.256 128 A CA -0.562 51.491 52.037 0.027 0.000 0.851 128 A CB 0.289 19.285 19.000 -0.005 0.000 1.172 128 A HN 0.726 nan 8.150 nan 0.000 0.508 129 R N 1.234 121.773 120.500 0.065 0.000 2.442 129 R HA 0.438 4.778 4.340 -0.000 0.000 0.291 129 R C -1.050 175.275 176.300 0.042 0.000 1.069 129 R CA -0.000 56.133 56.100 0.056 0.000 1.022 129 R CB 0.961 31.302 30.300 0.067 0.000 0.976 129 R HN 0.420 nan 8.270 nan 0.000 0.443 130 V N 4.198 124.126 119.914 0.024 0.000 2.569 130 V HA 0.115 4.235 4.120 -0.000 0.000 0.301 130 V C -0.273 175.826 176.094 0.008 0.000 1.044 130 V CA -0.982 61.324 62.300 0.009 0.000 0.874 130 V CB 1.771 33.585 31.823 -0.015 0.000 1.002 130 V HN 0.659 nan 8.190 nan 0.000 0.424 131 Q N 2.291 122.097 119.800 0.010 0.000 2.382 131 Q HA 0.572 4.912 4.340 -0.000 0.000 0.229 131 Q C 0.475 176.475 176.000 0.001 0.000 1.006 131 Q CA -0.183 55.625 55.803 0.008 0.000 0.916 131 Q CB 1.282 30.027 28.738 0.011 0.000 1.235 131 Q HN 0.902 nan 8.270 nan 0.000 0.512 132 A N -0.017 122.803 122.820 -0.000 0.000 2.498 132 A HA 0.430 4.750 4.320 -0.000 0.000 0.239 132 A C 1.126 178.707 177.584 -0.005 0.000 1.068 132 A CA 0.712 52.745 52.037 -0.005 0.000 0.766 132 A CB -0.418 18.579 19.000 -0.005 0.000 1.003 132 A HN 0.985 nan 8.150 nan 0.000 0.497 133 G N 0.878 109.673 108.800 -0.008 0.000 2.159 133 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.256 133 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.256 133 G C 0.045 174.943 174.900 -0.003 0.000 0.977 133 G CA 0.589 45.687 45.100 -0.005 0.000 0.652 133 G HN 0.879 nan 8.290 nan 0.000 0.531 134 E N 0.125 120.320 120.200 -0.008 0.000 2.318 134 E HA 0.394 4.744 4.350 -0.000 0.000 0.265 134 E C 0.170 176.756 176.600 -0.022 0.000 1.069 134 E CA -0.513 55.882 56.400 -0.008 0.000 0.893 134 E CB 0.596 30.292 29.700 -0.008 0.000 1.076 134 E HN 0.480 nan 8.360 nan 0.000 0.414 135 Q N 1.828 121.617 119.800 -0.018 0.000 2.349 135 Q HA 0.099 4.439 4.340 -0.000 0.000 0.254 135 Q C 0.380 176.331 176.000 -0.081 0.000 0.980 135 Q CA -0.204 55.580 55.803 -0.033 0.000 0.924 135 Q CB 1.096 29.835 28.738 0.001 0.000 1.209 135 Q HN 0.383 nan 8.270 nan 0.000 0.445 136 L N 2.866 123.998 121.223 -0.151 0.000 2.202 136 L HA 0.243 4.583 4.340 -0.000 0.000 0.205 136 L C -0.488 176.069 176.870 -0.521 0.000 1.083 136 L CA 1.561 56.205 54.840 -0.327 0.000 0.790 136 L CB 0.461 42.303 42.059 -0.361 0.000 0.942 136 L HN 0.459 nan 8.230 nan 0.000 0.452 137 F N -1.453 118.386 119.950 -0.186 0.000 2.588 137 F HA 0.545 5.072 4.527 -0.000 0.000 0.314 137 F C -0.308 175.418 175.800 -0.124 0.000 1.069 137 F CA -0.803 57.082 58.000 -0.191 0.000 0.931 137 F CB 2.183 40.913 39.000 -0.450 0.000 1.260 137 F HN -0.449 nan 8.300 nan 0.000 0.465 138 T N 1.959 116.666 114.554 0.255 0.000 3.335 138 T HA 0.621 4.971 4.350 -0.000 0.000 0.321 138 T C -1.021 173.661 174.700 -0.029 0.000 0.960 138 T CA -0.621 61.526 62.100 0.078 0.000 1.034 138 T CB 1.284 70.129 68.868 -0.038 0.000 1.040 138 T HN 0.722 nan 8.240 nan 0.000 0.454 139 A N 2.963 125.753 122.820 -0.051 0.000 2.320 139 A HA 0.895 5.215 4.320 -0.000 0.000 0.334 139 A C -1.567 175.721 177.584 -0.494 0.000 1.147 139 A CA -0.675 51.261 52.037 -0.167 0.000 0.820 139 A CB 0.831 19.745 19.000 -0.145 0.000 1.218 139 A HN 0.798 nan 8.150 nan 0.000 0.482 140 Y N 0.376 120.605 120.300 -0.119 0.000 2.326 140 Y HA 0.512 5.062 4.550 -0.000 0.000 0.329 140 Y C 0.443 176.067 175.900 -0.460 0.000 0.973 140 Y CA -0.632 57.312 58.100 -0.260 0.000 1.162 140 Y CB 1.786 40.020 38.460 -0.378 0.000 1.147 140 Y HN 1.000 nan 8.280 nan 0.000 0.456 141 C N 0.828 120.131 119.300 0.005 0.000 3.318 141 C HA 0.644 5.104 4.460 -0.000 0.000 0.329 141 C C -0.894 174.320 174.990 0.373 0.000 1.449 141 C CA -1.046 58.084 59.018 0.186 0.000 1.397 141 C CB 1.571 29.361 27.740 0.084 0.000 1.810 141 C HN 0.761 nan 8.230 nan 0.000 0.449 142 N N 0.519 119.409 118.700 0.318 0.000 2.463 142 N HA 0.331 5.071 4.740 -0.000 0.000 0.270 142 N C 1.352 176.930 175.510 0.115 0.000 1.205 142 N CA -0.402 52.770 53.050 0.202 0.000 0.974 142 N CB 1.477 40.053 38.487 0.148 0.000 1.197 142 N HN 0.653 nan 8.380 nan 0.000 0.504 143 V N 1.423 121.384 119.914 0.078 0.000 2.317 143 V HA -0.273 3.847 4.120 -0.000 0.000 0.251 143 V C 1.937 178.041 176.094 0.017 0.000 1.065 143 V CA 1.824 64.149 62.300 0.042 0.000 1.049 143 V CB -0.573 31.269 31.823 0.031 0.000 0.651 143 V HN 0.645 nan 8.190 nan 0.000 0.450 144 E N 0.025 120.239 120.200 0.023 0.000 2.047 144 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 144 E C 1.579 178.166 176.600 -0.021 0.000 0.987 144 E CA 1.311 57.712 56.400 0.001 0.000 0.799 144 E CB -0.224 29.489 29.700 0.022 0.000 0.752 144 E HN 0.592 nan 8.360 nan 0.000 0.449 145 D N 0.310 120.732 120.400 0.036 0.000 2.338 145 D HA 0.032 4.672 4.640 -0.000 0.000 0.239 145 D C 1.315 177.604 176.300 -0.017 0.000 1.095 145 D CA 0.262 54.300 54.000 0.064 0.000 0.888 145 D CB 0.137 41.014 40.800 0.128 0.000 0.899 145 D HN 0.138 nan 8.370 nan 0.000 0.525 146 A N 0.768 123.558 122.820 -0.052 0.000 1.930 146 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 146 A C 1.987 179.501 177.584 -0.116 0.000 1.175 146 A CA 0.965 52.961 52.037 -0.070 0.000 0.627 146 A CB -0.041 18.934 19.000 -0.041 0.000 0.815 146 A HN -0.008 nan 8.150 nan 0.000 0.443 147 E N -0.515 119.580 120.200 -0.175 0.000 2.427 147 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 147 E C 1.449 177.942 176.600 -0.178 0.000 1.028 147 E CA 0.507 56.793 56.400 -0.190 0.000 0.864 147 E CB -0.274 29.295 29.700 -0.218 0.000 0.813 147 E HN 0.701 nan 8.360 nan 0.000 0.514 148 H N -0.360 118.664 119.070 -0.078 0.000 2.384 148 H HA 0.021 4.577 4.556 -0.000 0.000 0.300 148 H C 2.198 177.448 175.328 -0.130 0.000 1.057 148 H CA 0.732 56.736 56.048 -0.072 0.000 1.370 148 H CB -0.374 29.307 29.762 -0.134 0.000 1.417 148 H HN 0.015 nan 8.280 nan 0.000 0.527 149 V N 1.553 121.391 119.914 -0.127 0.000 2.427 149 V HA -0.203 3.916 4.120 -0.000 0.000 0.248 149 V C 1.935 177.736 176.094 -0.490 0.000 1.051 149 V CA 1.694 63.755 62.300 -0.399 0.000 1.048 149 V CB -0.234 31.302 31.823 -0.478 0.000 0.666 149 V HN 0.277 nan 8.190 nan 0.000 0.456 150 K N -0.343 119.899 120.400 -0.264 0.000 2.147 150 K HA -0.220 4.100 4.320 -0.000 0.000 0.205 150 K C 2.096 178.637 176.600 -0.098 0.000 1.049 150 K CA 1.728 57.931 56.287 -0.142 0.000 0.936 150 K CB -0.101 32.362 32.500 -0.061 0.000 0.722 150 K HN 0.465 nan 8.250 nan 0.000 0.446 151 E N 0.860 120.997 120.200 -0.105 0.000 2.158 151 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 151 E C 1.690 178.139 176.600 -0.252 0.000 0.982 151 E CA 1.004 57.313 56.400 -0.152 0.000 0.823 151 E CB -0.017 29.626 29.700 -0.095 0.000 0.766 151 E HN 0.259 nan 8.360 nan 0.000 0.468 152 A N -0.133 122.583 122.820 -0.173 0.000 1.930 152 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 152 A C 2.134 179.681 177.584 -0.061 0.000 1.175 152 A CA 1.025 52.970 52.037 -0.154 0.000 0.627 152 A CB -0.840 18.066 19.000 -0.155 0.000 0.815 152 A HN 0.410 nan 8.150 nan 0.000 0.443 153 F N -1.032 118.786 119.950 -0.219 0.000 2.259 153 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 153 F C 2.647 178.243 175.800 -0.340 0.000 1.088 153 F CA 0.688 58.564 58.000 -0.208 0.000 1.358 153 F CB -0.044 38.907 39.000 -0.081 0.000 1.040 153 F HN 0.191 nan 8.300 nan 0.000 0.505 154 R N 1.150 121.510 120.500 -0.233 0.000 2.120 154 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 154 R C 2.066 177.896 176.300 -0.784 0.000 1.123 154 R CA 1.082 56.760 56.100 -0.702 0.000 0.975 154 R CB -0.101 29.991 30.300 -0.347 0.000 0.866 154 R HN 0.267 nan 8.270 nan 0.000 0.446 155 R N -0.631 119.616 120.500 -0.423 0.000 2.119 155 R HA 0.047 4.387 4.340 -0.000 0.000 0.222 155 R C 2.249 178.405 176.300 -0.239 0.000 1.088 155 R CA 0.989 56.902 56.100 -0.311 0.000 0.984 155 R CB -0.107 30.040 30.300 -0.255 0.000 0.884 155 R HN 0.158 nan 8.270 nan 0.000 0.447 156 A N 1.263 123.962 122.820 -0.202 0.000 1.898 156 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 156 A C 1.904 179.492 177.584 0.007 0.000 1.181 156 A CA 1.171 53.150 52.037 -0.097 0.000 0.620 156 A CB -0.651 18.262 19.000 -0.145 0.000 0.819 156 A HN 0.537 nan 8.150 nan 0.000 0.442 157 Y N -0.343 119.964 120.300 0.012 0.000 2.616 157 Y HA 0.088 4.638 4.550 -0.000 0.000 0.296 157 Y C 1.343 177.247 175.900 0.007 0.000 1.154 157 Y CA 0.313 58.420 58.100 0.012 0.000 1.325 157 Y CB -1.032 37.430 38.460 0.004 0.000 1.007 157 Y HN 0.214 nan 8.280 nan 0.000 0.542 158 N N 0.991 119.770 118.700 0.131 0.000 2.463 158 N HA -0.026 4.714 4.740 -0.000 0.000 0.181 158 N C 0.631 176.186 175.510 0.074 0.000 1.078 158 N CA 0.567 53.692 53.050 0.124 0.000 0.902 158 N CB 0.055 38.534 38.487 -0.013 0.000 0.970 158 N HN 0.538 nan 8.380 nan 0.000 0.451 159 K N 0.543 120.979 120.400 0.060 0.000 2.455 159 K HA 0.271 4.591 4.320 -0.000 0.000 0.206 159 K C 0.159 176.792 176.600 0.055 0.000 1.027 159 K CA 0.016 56.329 56.287 0.043 0.000 1.113 159 K CB 0.782 33.293 32.500 0.018 0.000 0.850 159 K HN 0.190 nan 8.250 nan 0.000 0.503 160 I N -3.878 116.738 120.570 0.077 0.000 2.689 160 I HA 0.317 4.487 4.170 -0.000 0.000 0.299 160 I C 0.936 177.086 176.117 0.055 0.000 1.059 160 I CA -0.923 60.415 61.300 0.063 0.000 1.055 160 I CB 1.983 40.023 38.000 0.066 0.000 1.243 160 I HN -0.246 nan 8.210 nan 0.000 0.425 161 T N 1.997 116.574 114.554 0.039 0.000 2.653 161 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 161 T C -1.118 173.592 174.700 0.016 0.000 1.035 161 T CA 1.681 63.799 62.100 0.029 0.000 1.154 161 T CB -1.421 67.464 68.868 0.027 0.000 0.862 161 T HN 0.650 nan 8.240 nan 0.000 0.441 162 P HA 0.408 nan 4.420 nan 0.000 0.278 162 P C -0.704 176.571 177.300 -0.040 0.000 1.266 162 P CA -0.314 62.778 63.100 -0.014 0.000 0.807 162 P CB 0.936 32.627 31.700 -0.015 0.000 1.094 163 S N -0.558 115.096 115.700 -0.077 0.000 2.601 163 S HA 0.434 4.904 4.470 -0.000 0.000 0.271 163 S C 0.033 174.539 174.600 -0.157 0.000 1.305 163 S CA -0.246 57.860 58.200 -0.158 0.000 1.022 163 S CB 0.080 63.195 63.200 -0.142 0.000 0.940 163 S HN 0.515 nan 8.310 nan 0.000 0.525 164 C N 1.273 120.416 119.300 -0.263 0.000 3.154 164 C HA 0.653 5.113 4.460 -0.000 0.000 0.312 164 C C -0.176 174.731 174.990 -0.138 0.000 1.349 164 C CA -1.065 57.862 59.018 -0.150 0.000 1.518 164 C CB 1.538 29.252 27.740 -0.044 0.000 1.934 164 C HN 0.818 nan 8.230 nan 0.000 0.462 165 R N 0.696 121.172 120.500 -0.041 0.000 2.562 165 R HA 0.674 5.014 4.340 -0.000 0.000 0.298 165 R C -1.345 174.993 176.300 0.063 0.000 0.961 165 R CA -0.408 55.692 56.100 0.000 0.000 0.881 165 R CB 1.359 31.658 30.300 -0.001 0.000 1.159 165 R HN 0.606 nan 8.270 nan 0.000 0.450 166 I N 3.131 123.768 120.570 0.113 0.000 2.307 166 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 166 I C -0.059 176.134 176.117 0.127 0.000 1.054 166 I CA -0.293 61.116 61.300 0.182 0.000 1.218 166 I CB 0.904 39.055 38.000 0.251 0.000 1.398 166 I HN 0.301 nan 8.210 nan 0.000 0.475 167 K N 6.100 126.567 120.400 0.111 0.000 2.235 167 K HA 0.494 4.814 4.320 -0.000 0.000 0.266 167 K C -0.982 175.665 176.600 0.080 0.000 0.980 167 K CA -0.585 55.748 56.287 0.078 0.000 0.849 167 K CB 1.813 34.345 32.500 0.054 0.000 1.098 167 K HN 0.288 nan 8.250 nan 0.000 0.445 168 V N 4.489 124.439 119.914 0.060 0.000 2.427 168 V HA 0.031 4.151 4.120 -0.000 0.000 0.268 168 V C 0.970 177.092 176.094 0.048 0.000 1.046 168 V CA 0.008 62.337 62.300 0.050 0.000 0.970 168 V CB 0.913 32.759 31.823 0.038 0.000 1.001 168 V HN 0.906 nan 8.190 nan 0.000 0.476 169 E N 4.203 124.433 120.200 0.049 0.000 2.340 169 E HA 0.116 4.466 4.350 -0.000 0.000 0.194 169 E C 0.751 177.389 176.600 0.064 0.000 0.996 169 E CA 0.672 57.105 56.400 0.055 0.000 0.869 169 E CB 0.350 30.085 29.700 0.058 0.000 0.835 169 E HN 0.609 nan 8.360 nan 0.000 0.493 170 R N -0.775 119.767 120.500 0.069 0.000 2.680 170 R HA 0.579 4.919 4.340 -0.000 0.000 0.278 170 R C -1.264 175.077 176.300 0.069 0.000 1.582 170 R CA -0.009 56.138 56.100 0.078 0.000 1.177 170 R CB 1.659 32.027 30.300 0.112 0.000 1.232 170 R HN 0.087 nan 8.270 nan 0.000 0.528 171 G N 1.680 110.512 108.800 0.053 0.000 1.932 171 G HA2 0.039 3.999 3.960 -0.000 0.000 0.260 171 G HA3 0.039 3.999 3.960 -0.000 0.000 0.260 171 G C -0.452 174.468 174.900 0.033 0.000 1.708 171 G CA -0.613 44.514 45.100 0.045 0.000 0.912 171 G HN 0.511 nan 8.290 nan 0.000 0.710 172 E N 0.724 120.942 120.200 0.030 0.000 2.789 172 E HA 0.127 4.477 4.350 -0.000 0.000 0.208 172 E C -0.252 176.359 176.600 0.018 0.000 0.988 172 E CA -0.220 56.193 56.400 0.023 0.000 1.092 172 E CB 1.106 30.820 29.700 0.022 0.000 1.066 172 E HN 0.415 nan 8.360 nan 0.000 0.465 173 E N 1.819 122.030 120.200 0.018 0.000 1.892 173 E HA 0.278 4.628 4.350 -0.000 0.000 0.271 173 E C -0.816 175.788 176.600 0.007 0.000 1.146 173 E CA -0.037 56.371 56.400 0.013 0.000 1.096 173 E CB 0.223 29.932 29.700 0.016 0.000 1.155 173 E HN 0.091 nan 8.360 nan 0.000 0.458 174 L N 0.000 121.227 121.223 0.006 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.841 54.840 0.002 0.000 0.813 174 L CB 0.000 42.060 42.059 0.002 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502