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 2wdl_1_P DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.001 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 6 L N 0.838 122.061 121.223 -0.001 0.000 2.473 6 L HA 0.431 4.771 4.340 -0.000 0.000 0.265 6 L C 0.926 177.795 176.870 -0.001 0.000 1.243 6 L CA -0.519 54.320 54.840 -0.001 0.000 0.822 6 L CB 0.618 42.677 42.059 -0.001 0.000 1.101 6 L HN 0.312 nan 8.230 nan 0.000 0.507 7 R N 0.593 121.093 120.500 -0.001 0.000 2.057 7 R HA 0.215 4.555 4.340 -0.000 0.000 0.224 7 R C -1.601 174.699 176.300 -0.001 0.000 1.136 7 R CA 0.407 56.506 56.100 -0.001 0.000 0.968 7 R CB -1.843 28.457 30.300 -0.001 0.000 0.863 7 R HN 0.671 nan 8.270 nan 0.000 0.433 8 P HA 0.197 nan 4.420 nan 0.000 0.279 8 P C -0.336 176.963 177.300 -0.001 0.000 1.239 8 P CA 0.123 63.222 63.100 -0.001 0.000 0.789 8 P CB 1.443 33.142 31.700 -0.001 0.000 0.933 9 N N 2.006 120.705 118.700 -0.002 0.000 2.719 9 N HA -0.098 4.642 4.740 -0.000 0.000 0.181 9 N C -1.458 174.052 175.510 -0.001 0.000 1.588 9 N CA 1.228 54.277 53.050 -0.002 0.000 2.634 9 N CB -2.426 36.060 38.487 -0.001 0.000 1.107 9 N HN 0.284 nan 8.380 nan 0.000 0.736 10 P HA 0.019 nan 4.420 nan 0.000 0.225 10 P C 0.907 178.206 177.300 -0.001 0.000 1.141 10 P CA 1.523 64.622 63.100 -0.001 0.000 0.774 10 P CB -0.808 30.891 31.700 -0.001 0.000 0.760 11 G N 1.024 109.823 108.800 -0.002 0.000 2.497 11 G HA2 0.078 4.038 3.960 -0.000 0.000 0.228 11 G HA3 0.078 4.038 3.960 -0.000 0.000 0.228 11 G C 0.322 175.221 174.900 -0.002 0.000 1.190 11 G CA 0.156 45.255 45.100 -0.002 0.000 0.857 11 G HN 0.490 nan 8.290 nan 0.000 0.526 12 A N 1.816 124.635 122.820 -0.002 0.000 2.600 12 A HA 0.096 4.416 4.320 -0.000 0.000 0.253 12 A C 1.129 178.712 177.584 -0.002 0.000 0.997 12 A CA 0.872 52.908 52.037 -0.002 0.000 0.820 12 A CB -0.443 18.556 19.000 -0.002 0.000 0.888 12 A HN 1.151 nan 8.150 nan 0.000 0.508 13 N N 1.956 120.655 118.700 -0.002 0.000 2.327 13 N HA 0.143 4.883 4.740 -0.000 0.000 0.257 13 N C 0.827 176.336 175.510 -0.001 0.000 1.281 13 N CA -0.174 52.876 53.050 -0.001 0.000 0.942 13 N CB 0.356 38.843 38.487 -0.001 0.000 1.199 13 N HN 0.605 nan 8.380 nan 0.000 0.532 14 K N -0.783 119.617 120.400 -0.001 0.000 2.893 14 K HA -0.266 4.054 4.320 -0.000 0.000 0.199 14 K C -0.040 176.559 176.600 -0.001 0.000 0.935 14 K CA 1.853 58.139 56.287 -0.001 0.000 0.816 14 K CB -0.391 32.108 32.500 -0.001 0.000 1.415 14 K HN 0.603 nan 8.250 nan 0.000 0.534 15 R N -0.652 119.847 120.500 -0.001 0.000 2.569 15 R HA 0.141 4.481 4.340 -0.000 0.000 0.293 15 R C 0.146 176.446 176.300 -0.002 0.000 1.186 15 R CA -0.411 55.688 56.100 -0.001 0.000 0.956 15 R CB 1.427 31.726 30.300 -0.001 0.000 1.196 15 R HN 0.130 nan 8.270 nan 0.000 0.444 16 R N 0.955 121.454 120.500 -0.002 0.000 2.383 16 R HA 0.181 4.521 4.340 -0.000 0.000 0.205 16 R C 0.678 176.977 176.300 -0.002 0.000 0.875 16 R CA 0.003 56.102 56.100 -0.002 0.000 1.039 16 R CB -0.054 30.244 30.300 -0.002 0.000 1.267 16 R HN 0.375 nan 8.270 nan 0.000 0.635 17 K N 1.216 121.615 120.400 -0.003 0.000 2.945 17 K HA -0.277 4.043 4.320 -0.000 0.000 0.248 17 K C 0.330 176.928 176.600 -0.003 0.000 0.911 17 K CA 0.575 56.861 56.287 -0.003 0.000 0.672 17 K CB -0.383 32.116 32.500 -0.002 0.000 1.291 17 K HN 0.241 nan 8.250 nan 0.000 0.483 18 R N 0.079 120.577 120.500 -0.004 0.000 2.244 18 R HA -0.142 4.198 4.340 -0.000 0.000 0.252 18 R C 0.770 177.068 176.300 -0.005 0.000 1.177 18 R CA 1.467 57.564 56.100 -0.004 0.000 1.004 18 R CB -0.865 29.433 30.300 -0.004 0.000 0.873 18 R HN 0.419 nan 8.270 nan 0.000 0.469 19 V N 0.091 120.002 119.914 -0.005 0.000 2.500 19 V HA 0.104 4.224 4.120 -0.000 0.000 0.267 19 V C 1.170 177.261 176.094 -0.006 0.000 0.977 19 V CA 0.095 62.392 62.300 -0.005 0.000 1.151 19 V CB -0.452 31.368 31.823 -0.004 0.000 1.013 19 V HN 0.163 nan 8.190 nan 0.000 0.467 20 G N 4.742 113.538 108.800 -0.007 0.000 2.489 20 G HA2 0.356 4.316 3.960 -0.000 0.000 0.271 20 G HA3 0.356 4.316 3.960 -0.000 0.000 0.271 20 G C 0.012 174.906 174.900 -0.011 0.000 1.427 20 G CA -0.992 44.102 45.100 -0.010 0.000 1.057 20 G HN 0.731 nan 8.290 nan 0.000 0.532 21 R N -0.017 120.473 120.500 -0.017 0.000 2.272 21 R HA 0.362 4.702 4.340 -0.000 0.000 0.323 21 R C -0.106 176.184 176.300 -0.016 0.000 1.002 21 R CA -0.290 55.799 56.100 -0.018 0.000 0.900 21 R CB 0.936 31.216 30.300 -0.032 0.000 1.151 21 R HN 0.516 nan 8.270 nan 0.000 0.507 22 G N 3.555 112.351 108.800 -0.007 0.000 2.327 22 G HA2 0.328 4.288 3.960 -0.000 0.000 0.302 22 G HA3 0.328 4.288 3.960 -0.000 0.000 0.302 22 G C -2.190 172.711 174.900 0.001 0.000 1.113 22 G CA -1.053 44.045 45.100 -0.004 0.000 0.921 22 G HN 0.370 nan 8.290 nan 0.000 0.425 23 P HA 0.264 nan 4.420 nan 0.000 0.240 23 P C 0.296 177.602 177.300 0.010 0.000 1.854 23 P CA -0.201 62.902 63.100 0.005 0.000 1.081 23 P CB 1.108 32.807 31.700 -0.002 0.000 1.646 24 G N 0.543 109.350 108.800 0.012 0.000 2.744 24 G HA2 0.543 4.503 3.960 -0.000 0.000 0.309 24 G HA3 0.543 4.503 3.960 -0.000 0.000 0.309 24 G C -0.855 174.056 174.900 0.019 0.000 1.328 24 G CA -0.507 44.601 45.100 0.012 0.000 1.034 24 G HN 0.171 nan 8.290 nan 0.000 0.518 25 S N 0.118 115.832 115.700 0.024 0.000 2.756 25 S HA 0.321 4.791 4.470 -0.000 0.000 0.295 25 S C 0.786 175.413 174.600 0.044 0.000 0.945 25 S CA 0.083 58.305 58.200 0.036 0.000 0.838 25 S CB 0.595 63.822 63.200 0.045 0.000 1.042 25 S HN 1.350 nan 8.310 nan 0.000 0.467 26 G N 0.289 109.119 108.800 0.049 0.000 2.559 26 G HA2 0.084 4.044 3.960 -0.000 0.000 0.216 26 G HA3 0.084 4.044 3.960 -0.000 0.000 0.216 26 G C 0.433 175.374 174.900 0.069 0.000 1.126 26 G CA 0.986 46.114 45.100 0.045 0.000 0.778 26 G HN 1.115 nan 8.290 nan 0.000 0.543 27 H N -1.688 117.385 119.070 0.004 0.000 3.078 27 H HA 0.514 5.070 4.556 -0.000 0.000 0.319 27 H C 0.523 175.854 175.328 0.005 0.000 0.995 27 H CA -0.031 56.020 56.048 0.005 0.000 1.417 27 H CB 0.714 30.479 29.762 0.004 0.000 1.598 27 H HN 0.207 nan 8.280 nan 0.000 0.515 28 G N 3.662 112.576 108.800 0.190 0.000 1.812 28 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.053 28 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.053 28 G C -1.319 173.614 174.900 0.056 0.000 0.844 28 G CA -0.838 44.364 45.100 0.170 0.000 1.151 28 G HN 0.354 nan 8.290 nan 0.000 0.362 29 K N 2.470 122.898 120.400 0.047 0.000 2.423 29 K HA 0.661 4.981 4.320 -0.000 0.000 0.234 29 K C 0.276 176.890 176.600 0.023 0.000 1.051 29 K CA -0.065 56.240 56.287 0.029 0.000 1.021 29 K CB 1.124 33.637 32.500 0.022 0.000 1.474 29 K HN 0.521 nan 8.250 nan 0.000 0.474 30 T N -0.368 114.195 114.554 0.015 0.000 3.133 30 T HA 0.316 4.666 4.350 -0.000 0.000 0.329 30 T C 1.718 176.424 174.700 0.011 0.000 1.248 30 T CA -0.164 61.943 62.100 0.011 0.000 0.933 30 T CB 0.213 69.081 68.868 0.001 0.000 1.943 30 T HN 0.410 nan 8.240 nan 0.000 0.572 31 A N 1.230 124.054 122.820 0.007 0.000 1.818 31 A HA -0.364 3.956 4.320 -0.000 0.000 0.310 31 A C 2.294 179.885 177.584 0.011 0.000 3.572 31 A CA 4.206 56.247 52.037 0.007 0.000 0.984 31 A CB -2.436 16.566 19.000 0.003 0.000 0.719 31 A HN 1.025 nan 8.150 nan 0.000 0.500 32 T N -4.027 110.535 114.554 0.014 0.000 2.915 32 T HA 0.202 4.552 4.350 -0.000 0.000 0.269 32 T C 0.855 175.572 174.700 0.028 0.000 1.071 32 T CA 1.386 63.498 62.100 0.020 0.000 1.132 32 T CB -0.140 68.742 68.868 0.023 0.000 0.878 32 T HN 1.326 nan 8.240 nan 0.000 0.479 33 R N 0.359 120.876 120.500 0.028 0.000 1.372 33 R HA 0.032 4.372 4.340 -0.000 0.000 0.416 33 R C 0.428 176.753 176.300 0.042 0.000 1.264 33 R CA 0.614 56.728 56.100 0.025 0.000 0.821 33 R CB -1.692 28.617 30.300 0.016 0.000 2.770 33 R HN 0.771 nan 8.270 nan 0.000 0.503 34 G N 4.049 112.869 108.800 0.033 0.000 2.256 34 G HA2 0.017 3.977 3.960 -0.000 0.000 0.269 34 G HA3 0.017 3.977 3.960 -0.000 0.000 0.269 34 G C -0.246 174.736 174.900 0.136 0.000 0.443 34 G CA 1.687 46.817 45.100 0.050 0.000 1.051 34 G HN 1.144 nan 8.290 nan 0.000 0.442 35 H N -1.454 117.616 119.070 0.001 0.000 3.040 35 H HA 0.013 4.569 4.556 -0.000 0.000 0.193 35 H C 0.538 175.866 175.328 -0.000 0.000 1.171 35 H CA -0.051 55.998 56.048 0.001 0.000 1.208 35 H CB -0.674 29.090 29.762 0.003 0.000 1.817 35 H HN 0.859 nan 8.280 nan 0.000 0.338 36 K N -1.639 118.828 120.400 0.111 0.000 2.197 36 K HA 0.122 4.442 4.320 -0.000 0.000 0.842 36 K C 0.670 177.284 176.600 0.023 0.000 2.124 36 K CA 1.117 57.437 56.287 0.055 0.000 1.411 36 K CB -1.587 30.951 32.500 0.064 0.000 2.664 36 K HN 1.717 nan 8.250 nan 0.000 0.205 37 G N 0.191 109.000 108.800 0.015 0.000 2.198 37 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.156 37 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.156 37 G C 0.197 175.097 174.900 -0.000 0.000 1.012 37 G CA 0.867 45.971 45.100 0.006 0.000 0.692 37 G HN 0.706 nan 8.290 nan 0.000 0.492 38 Q N -1.401 118.399 119.800 0.000 0.000 1.989 38 Q HA 0.766 5.106 4.340 -0.000 0.000 0.166 38 Q C -0.117 175.882 176.000 -0.001 0.000 0.536 38 Q CA -0.318 55.484 55.803 -0.003 0.000 0.651 38 Q CB 0.953 29.688 28.738 -0.006 0.000 1.468 38 Q HN 0.049 nan 8.270 nan 0.000 0.350 39 K N -0.490 119.910 120.400 -0.000 0.000 2.738 39 K HA 0.128 4.448 4.320 -0.000 0.000 0.278 39 K C -1.406 175.193 176.600 -0.001 0.000 1.069 39 K CA 0.439 56.726 56.287 -0.000 0.000 0.942 39 K CB 1.503 34.002 32.500 -0.002 0.000 1.381 39 K HN 0.520 nan 8.250 nan 0.000 0.399 40 S N 1.572 117.272 115.700 0.000 0.000 3.777 40 S HA -0.106 4.364 4.470 -0.000 0.000 0.296 40 S C -0.946 173.658 174.600 0.007 0.000 1.173 40 S CA 0.814 59.014 58.200 -0.001 0.000 0.824 40 S CB -0.476 62.720 63.200 -0.005 0.000 0.932 40 S HN 0.462 nan 8.310 nan 0.000 0.571 41 R N 1.187 121.694 120.500 0.011 0.000 2.928 41 R HA 0.341 4.681 4.340 -0.000 0.000 0.248 41 R C -0.688 175.623 176.300 0.018 0.000 1.796 41 R CA 0.403 56.516 56.100 0.022 0.000 1.477 41 R CB 0.304 30.619 30.300 0.026 0.000 1.484 41 R HN 0.668 nan 8.270 nan 0.000 0.623 42 S N -1.788 113.920 115.700 0.014 0.000 2.891 42 S HA 0.299 4.769 4.470 -0.000 0.000 0.141 42 S C 0.351 174.955 174.600 0.006 0.000 0.993 42 S CA -0.233 57.973 58.200 0.009 0.000 1.051 42 S CB 0.634 63.837 63.200 0.005 0.000 1.657 42 S HN 0.773 nan 8.310 nan 0.000 0.482 43 G N 0.117 108.922 108.800 0.008 0.000 2.353 43 G HA2 0.391 4.351 3.960 -0.000 0.000 0.294 43 G HA3 0.391 4.351 3.960 -0.000 0.000 0.294 43 G C 0.873 175.776 174.900 0.005 0.000 1.077 43 G CA 0.191 45.294 45.100 0.006 0.000 1.098 43 G HN 2.577 nan 8.290 nan 0.000 0.511 44 G N -1.368 107.437 108.800 0.009 0.000 2.640 44 G HA2 0.421 4.381 3.960 -0.000 0.000 0.686 44 G HA3 0.421 4.381 3.960 -0.000 0.000 0.686 44 G C -0.916 173.988 174.900 0.005 0.000 1.229 44 G CA -0.258 44.846 45.100 0.007 0.000 0.796 44 G HN 1.628 nan 8.290 nan 0.000 0.654 45 L N 1.059 122.287 121.223 0.008 0.000 2.545 45 L HA 0.517 4.857 4.340 -0.000 0.000 0.258 45 L C 1.297 178.171 176.870 0.007 0.000 0.942 45 L CA -0.928 53.915 54.840 0.004 0.000 0.855 45 L CB 1.792 43.861 42.059 0.017 0.000 1.374 45 L HN 0.737 nan 8.230 nan 0.000 0.411 46 K N 1.020 121.405 120.400 -0.024 0.000 2.090 46 K HA -0.220 4.100 4.320 -0.000 0.000 0.218 46 K C 0.689 177.350 176.600 0.103 0.000 1.055 46 K CA 2.760 59.016 56.287 -0.052 0.000 0.941 46 K CB 0.006 32.421 32.500 -0.142 0.000 0.722 46 K HN 0.796 nan 8.250 nan 0.000 0.458 47 D N -4.244 116.242 120.400 0.142 0.000 2.087 47 D HA 0.023 4.663 4.640 -0.000 0.000 0.064 47 D C -1.668 174.700 176.300 0.114 0.000 1.430 47 D CA 0.349 54.466 54.000 0.195 0.000 1.105 47 D CB -0.465 40.569 40.800 0.389 0.000 2.833 47 D HN 0.124 nan 8.370 nan 0.000 0.195 48 P HA 0.298 nan 4.420 nan 0.000 0.206 48 P C 0.707 178.060 177.300 0.089 0.000 1.136 48 P CA 0.538 63.721 63.100 0.138 0.000 0.905 48 P CB 1.524 33.279 31.700 0.091 0.000 0.754 49 R N -0.358 120.166 120.500 0.040 0.000 2.921 49 R HA -0.275 4.065 4.340 -0.000 0.000 0.193 49 R C 2.245 178.529 176.300 -0.025 0.000 0.860 49 R CA 2.721 58.819 56.100 -0.003 0.000 1.474 49 R CB -1.760 28.522 30.300 -0.029 0.000 0.643 49 R HN 0.359 nan 8.270 nan 0.000 0.634 50 R N 0.543 120.987 120.500 -0.093 0.000 2.189 50 R HA 0.184 4.524 4.340 -0.000 0.000 0.203 50 R C 0.706 176.952 176.300 -0.090 0.000 1.012 50 R CA 0.371 56.379 56.100 -0.154 0.000 1.015 50 R CB 0.015 30.120 30.300 -0.325 0.000 0.938 50 R HN 0.028 nan 8.270 nan 0.000 0.472 51 F N 2.580 122.532 119.950 0.002 0.000 2.375 51 F HA 0.218 4.745 4.527 -0.000 0.000 0.313 51 F C 0.688 176.489 175.800 0.002 0.000 1.176 51 F CA -0.491 57.511 58.000 0.002 0.000 1.142 51 F CB 0.337 39.339 39.000 0.003 0.000 1.275 51 F HN 0.027 nan 8.300 nan 0.000 0.544 52 E N -0.097 120.283 120.200 0.299 0.000 9.206 52 E HA -0.121 4.229 4.350 -0.000 0.000 0.451 52 E C 0.724 177.366 176.600 0.071 0.000 1.404 52 E CA 1.399 57.869 56.400 0.117 0.000 2.438 52 E CB -1.235 28.497 29.700 0.054 0.000 1.038 52 E HN 0.935 nan 8.360 nan 0.000 0.406 53 G N -1.106 107.716 108.800 0.036 0.000 3.180 53 G HA2 0.198 4.158 3.960 -0.000 0.000 0.197 53 G HA3 0.198 4.158 3.960 -0.000 0.000 0.197 53 G C 0.930 175.837 174.900 0.011 0.000 1.149 53 G CA 0.764 45.877 45.100 0.022 0.000 0.847 53 G HN 1.790 nan 8.290 nan 0.000 0.469 54 G N 0.050 108.862 108.800 0.020 0.000 2.148 54 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.203 54 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.203 54 G C 0.680 175.591 174.900 0.018 0.000 0.993 54 G CA 1.308 46.413 45.100 0.009 0.000 0.661 54 G HN 0.832 nan 8.290 nan 0.000 0.518 55 R N 0.142 120.658 120.500 0.027 0.000 1.583 55 R HA 0.473 4.813 4.340 -0.000 0.000 0.125 55 R C 0.728 177.046 176.300 0.031 0.000 0.977 55 R CA 1.164 57.279 56.100 0.025 0.000 1.738 55 R CB -0.041 30.274 30.300 0.025 0.000 0.679 55 R HN 0.296 nan 8.270 nan 0.000 0.652 56 S N -0.063 115.657 115.700 0.034 0.000 2.801 56 S HA 0.105 4.575 4.470 -0.000 0.000 0.236 56 S C -0.368 174.254 174.600 0.036 0.000 0.852 56 S CA 0.146 58.366 58.200 0.034 0.000 1.089 56 S CB 0.836 64.050 63.200 0.023 0.000 1.376 56 S HN 0.849 nan 8.310 nan 0.000 0.470 57 T N 0.216 114.801 114.554 0.051 0.000 13.618 57 T HA -0.333 4.017 4.350 -0.000 0.000 0.415 57 T C 0.686 175.401 174.700 0.024 0.000 1.445 57 T CA 2.075 64.201 62.100 0.044 0.000 2.324 57 T CB -1.353 67.534 68.868 0.031 0.000 2.756 57 T HN 0.513 nan 8.240 nan 0.000 0.458 58 T N 0.576 115.138 114.554 0.012 0.000 4.553 58 T HA 0.384 4.734 4.350 -0.000 0.000 0.321 58 T C 0.681 175.380 174.700 -0.001 0.000 0.893 58 T CA 0.273 62.377 62.100 0.005 0.000 0.879 58 T CB -0.129 68.740 68.868 0.002 0.000 1.001 58 T HN 0.676 nan 8.240 nan 0.000 0.439 59 L N 0.930 122.153 121.223 0.001 0.000 2.558 59 L HA 0.339 4.679 4.340 -0.000 0.000 0.225 59 L C 2.057 178.927 176.870 0.001 0.000 1.128 59 L CA 0.551 55.389 54.840 -0.004 0.000 0.868 59 L CB -0.307 41.751 42.059 -0.003 0.000 1.006 59 L HN 0.317 nan 8.230 nan 0.000 0.454 60 M N 0.450 120.052 119.600 0.004 0.000 2.106 60 M HA -0.170 4.310 4.480 -0.000 0.000 0.259 60 M C 0.470 176.771 176.300 0.002 0.000 1.068 60 M CA 0.964 56.266 55.300 0.005 0.000 1.100 60 M CB -0.734 31.869 32.600 0.006 0.000 1.351 60 M HN 0.315 nan 8.290 nan 0.000 0.404 61 R N 3.150 123.650 120.500 -0.000 0.000 2.488 61 R HA 0.159 4.499 4.340 -0.000 0.000 0.317 61 R C -0.191 176.108 176.300 -0.002 0.000 0.941 61 R CA 0.219 56.319 56.100 -0.002 0.000 1.076 61 R CB -1.441 28.857 30.300 -0.004 0.000 0.917 61 R HN 0.429 nan 8.270 nan 0.000 0.407 62 L N 0.908 122.131 121.223 -0.001 0.000 2.453 62 L HA 0.587 4.927 4.340 -0.000 0.000 0.261 62 L C -1.527 175.341 176.870 -0.002 0.000 1.179 62 L CA -1.804 53.035 54.840 -0.001 0.000 0.813 62 L CB 0.405 42.464 42.059 -0.000 0.000 1.110 62 L HN 0.564 nan 8.230 nan 0.000 0.466 63 P HA 0.148 nan 4.420 nan 0.000 0.213 63 P C -0.106 177.193 177.300 -0.002 0.000 1.861 63 P CA -0.499 62.599 63.100 -0.003 0.000 1.076 63 P CB 0.882 32.579 31.700 -0.004 0.000 1.867 64 K N 2.470 122.869 120.400 -0.001 0.000 2.585 64 K HA -0.102 4.218 4.320 -0.000 0.000 0.194 64 K C 0.714 177.314 176.600 -0.000 0.000 1.037 64 K CA 0.165 56.451 56.287 -0.000 0.000 0.964 64 K CB -0.094 32.406 32.500 0.000 0.000 0.787 64 K HN 0.236 nan 8.250 nan 0.000 0.488 65 R N 1.508 122.007 120.500 -0.001 0.000 4.559 65 R HA 0.042 4.382 4.340 -0.000 0.000 0.177 65 R C 0.128 176.428 176.300 -0.000 0.000 1.875 65 R CA -0.018 56.081 56.100 -0.001 0.000 1.509 65 R CB -0.700 29.599 30.300 -0.003 0.000 1.395 65 R HN 0.244 nan 8.270 nan 0.000 0.830 66 G N 1.145 109.945 108.800 0.001 0.000 2.684 66 G HA2 0.189 4.149 3.960 -0.000 0.000 0.255 66 G HA3 0.189 4.149 3.960 -0.000 0.000 0.255 66 G C -0.124 174.777 174.900 0.002 0.000 1.219 66 G CA -0.380 44.721 45.100 0.001 0.000 0.901 66 G HN 0.626 nan 8.290 nan 0.000 0.548 67 M N -0.746 118.855 119.600 0.002 0.000 3.984 67 M HA -0.148 4.332 4.480 -0.000 0.000 0.158 67 M C 0.487 176.787 176.300 0.001 0.000 1.520 67 M CA 0.365 55.666 55.300 0.003 0.000 1.077 67 M CB -1.033 31.570 32.600 0.004 0.000 1.341 67 M HN 0.732 nan 8.290 nan 0.000 0.264 68 Q N 1.648 121.448 119.800 0.000 0.000 2.179 68 Q HA 0.541 4.881 4.340 -0.000 0.000 0.244 68 Q C 0.652 176.651 176.000 -0.001 0.000 0.808 68 Q CA 0.209 56.012 55.803 -0.001 0.000 0.955 68 Q CB 1.732 30.469 28.738 -0.002 0.000 1.141 68 Q HN 1.176 nan 8.270 nan 0.000 0.485 69 G N 1.938 110.737 108.800 -0.001 0.000 3.239 69 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.666 69 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.666 69 G C -1.177 173.722 174.900 -0.001 0.000 1.313 69 G CA -0.914 44.185 45.100 -0.001 0.000 1.001 69 G HN -0.029 nan 8.290 nan 0.000 0.573 70 Q N 0.399 120.198 119.800 -0.001 0.000 2.368 70 Q HA 0.547 4.887 4.340 -0.000 0.000 0.237 70 Q C 1.668 177.667 176.000 -0.002 0.000 0.987 70 Q CA 0.438 56.240 55.803 -0.001 0.000 0.896 70 Q CB 1.615 30.353 28.738 -0.000 0.000 1.241 70 Q HN 1.368 nan 8.270 nan 0.000 0.485 71 V N 3.505 123.417 119.914 -0.002 0.000 2.278 71 V HA -0.236 3.884 4.120 -0.000 0.000 0.251 71 V C -1.010 175.082 176.094 -0.004 0.000 1.062 71 V CA 2.158 64.457 62.300 -0.002 0.000 1.038 71 V CB -1.130 30.692 31.823 -0.002 0.000 0.646 71 V HN 0.924 nan 8.190 nan 0.000 0.447 72 P HA 0.095 nan 4.420 nan 0.000 0.216 72 P C 0.726 178.022 177.300 -0.007 0.000 1.157 72 P CA 1.970 65.067 63.100 -0.005 0.000 0.880 72 P CB -0.354 31.344 31.700 -0.004 0.000 0.791 73 G N -1.509 107.287 108.800 -0.006 0.000 2.334 73 G HA2 0.130 4.090 3.960 -0.000 0.000 0.249 73 G HA3 0.130 4.090 3.960 -0.000 0.000 0.249 73 G C -1.636 173.259 174.900 -0.008 0.000 1.327 73 G CA -0.333 44.762 45.100 -0.008 0.000 0.979 73 G HN 0.358 nan 8.290 nan 0.000 0.471 74 E N -0.641 119.552 120.200 -0.010 0.000 2.283 74 E HA 0.624 4.974 4.350 -0.000 0.000 0.267 74 E C -0.798 175.796 176.600 -0.011 0.000 1.045 74 E CA -0.797 55.597 56.400 -0.009 0.000 0.884 74 E CB 1.674 31.367 29.700 -0.012 0.000 1.106 74 E HN 0.289 nan 8.360 nan 0.000 0.408 75 I N 2.239 122.805 120.570 -0.007 0.000 2.312 75 I HA 0.081 4.251 4.170 -0.000 0.000 0.291 75 I C 0.154 176.263 176.117 -0.012 0.000 1.031 75 I CA -0.568 60.728 61.300 -0.007 0.000 1.293 75 I CB 0.760 38.761 38.000 0.001 0.000 1.403 75 I HN 0.496 nan 8.210 nan 0.000 0.484 76 K N 7.560 127.947 120.400 -0.022 0.000 2.253 76 K HA 0.053 4.373 4.320 -0.000 0.000 0.273 76 K C -0.085 176.498 176.600 -0.027 0.000 1.118 76 K CA 0.283 56.547 56.287 -0.038 0.000 1.100 76 K CB -0.150 32.322 32.500 -0.047 0.000 0.932 76 K HN 0.658 nan 8.250 nan 0.000 0.433 77 R N 3.509 123.996 120.500 -0.021 0.000 2.744 77 R HA 0.533 4.873 4.340 -0.000 0.000 0.279 77 R C -2.441 173.865 176.300 0.010 0.000 0.977 77 R CA -1.838 54.267 56.100 0.009 0.000 0.906 77 R CB 0.736 31.056 30.300 0.034 0.000 1.197 77 R HN 0.250 nan 8.270 nan 0.000 0.463 78 P HA 0.001 nan 4.420 nan 0.000 0.259 78 P C -1.052 176.260 177.300 0.020 0.000 1.211 78 P CA 0.015 63.179 63.100 0.107 0.000 0.810 78 P CB 0.304 32.087 31.700 0.138 0.000 0.815 79 R N 2.729 123.257 120.500 0.046 0.000 2.410 79 R HA 0.490 4.830 4.340 -0.000 0.000 0.288 79 R C -0.532 175.703 176.300 -0.108 0.000 1.051 79 R CA -0.636 55.480 56.100 0.027 0.000 1.021 79 R CB 0.383 30.707 30.300 0.039 0.000 1.032 79 R HN 0.253 nan 8.270 nan 0.000 0.481 80 Y N 0.308 120.620 120.300 0.020 0.000 2.488 80 Y HA 0.271 4.821 4.550 -0.000 0.000 0.325 80 Y C -0.017 175.861 175.900 -0.038 0.000 1.204 80 Y CA -0.662 57.413 58.100 -0.041 0.000 1.229 80 Y CB 1.986 40.422 38.460 -0.040 0.000 1.274 80 Y HN 0.580 nan 8.280 nan 0.000 0.493 81 Q N 0.834 120.694 119.800 0.100 0.000 2.337 81 Q HA 0.464 4.804 4.340 -0.000 0.000 0.260 81 Q C -0.478 175.540 176.000 0.029 0.000 0.982 81 Q CA -0.444 55.383 55.803 0.040 0.000 0.734 81 Q CB 1.169 29.904 28.738 -0.005 0.000 1.272 81 Q HN 0.840 nan 8.270 nan 0.000 0.461 82 G N 1.091 109.908 108.800 0.027 0.000 2.699 82 G HA2 0.436 4.396 3.960 -0.000 0.000 0.246 82 G HA3 0.436 4.396 3.960 -0.000 0.000 0.246 82 G C -0.951 173.947 174.900 -0.003 0.000 1.219 82 G CA 0.171 45.274 45.100 0.005 0.000 0.866 82 G HN 1.101 nan 8.290 nan 0.000 0.572 83 V N 1.126 121.034 119.914 -0.010 0.000 2.822 83 V HA 0.188 4.308 4.120 -0.000 0.000 0.275 83 V C -0.477 175.616 176.094 -0.002 0.000 1.267 83 V CA -1.090 61.207 62.300 -0.004 0.000 0.933 83 V CB 0.525 32.349 31.823 0.002 0.000 1.082 83 V HN 0.881 nan 8.190 nan 0.000 0.465 84 N N 4.625 123.326 118.700 0.002 0.000 2.374 84 N HA 0.162 4.902 4.740 -0.000 0.000 0.241 84 N C 1.338 176.857 175.510 0.016 0.000 1.262 84 N CA 0.630 53.684 53.050 0.007 0.000 0.880 84 N CB 1.295 39.784 38.487 0.003 0.000 1.105 84 N HN 0.813 nan 8.380 nan 0.000 0.438 85 L N 0.852 122.092 121.223 0.029 0.000 2.291 85 L HA 0.003 4.343 4.340 -0.000 0.000 0.214 85 L C 2.115 179.001 176.870 0.027 0.000 1.120 85 L CA 0.870 55.737 54.840 0.046 0.000 0.799 85 L CB -0.410 41.686 42.059 0.062 0.000 0.925 85 L HN 0.527 nan 8.230 nan 0.000 0.446 86 K N 0.729 121.135 120.400 0.011 0.000 2.519 86 K HA -0.161 4.159 4.320 -0.000 0.000 0.196 86 K C 0.746 177.326 176.600 -0.033 0.000 1.041 86 K CA 1.297 57.580 56.287 -0.007 0.000 0.954 86 K CB 0.041 32.537 32.500 -0.007 0.000 0.774 86 K HN 0.449 nan 8.250 nan 0.000 0.480 87 D N -0.036 120.342 120.400 -0.037 0.000 2.392 87 D HA -0.016 4.624 4.640 -0.000 0.000 0.206 87 D C 1.311 177.512 176.300 -0.164 0.000 1.046 87 D CA 0.259 54.207 54.000 -0.087 0.000 0.865 87 D CB 0.319 41.085 40.800 -0.057 0.000 0.969 87 D HN 0.138 nan 8.370 nan 0.000 0.509 88 L N 1.110 122.304 121.223 -0.049 0.000 2.492 88 L HA 0.154 4.494 4.340 -0.000 0.000 0.223 88 L C 2.356 179.218 176.870 -0.013 0.000 1.132 88 L CA 0.357 55.231 54.840 0.055 0.000 0.850 88 L CB -0.558 41.658 42.059 0.263 0.000 0.966 88 L HN -0.101 nan 8.230 nan 0.000 0.454 89 A N 0.984 123.773 122.820 -0.052 0.000 1.884 89 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 89 A C 2.482 180.025 177.584 -0.069 0.000 1.197 89 A CA 2.286 54.306 52.037 -0.029 0.000 0.637 89 A CB -0.671 18.306 19.000 -0.038 0.000 0.827 89 A HN 0.480 nan 8.150 nan 0.000 0.450 90 R N 0.286 120.658 120.500 -0.213 0.000 2.159 90 R HA -0.205 4.135 4.340 -0.000 0.000 0.249 90 R C 0.490 176.732 176.300 -0.095 0.000 1.136 90 R CA 1.977 57.941 56.100 -0.227 0.000 0.951 90 R CB -1.435 28.639 30.300 -0.378 0.000 0.876 90 R HN 0.620 nan 8.270 nan 0.000 0.440 91 F N 0.206 120.160 119.950 0.006 0.000 2.432 91 F HA 0.679 5.206 4.527 -0.000 0.000 0.329 91 F C 0.299 176.104 175.800 0.009 0.000 1.076 91 F CA -2.254 55.750 58.000 0.007 0.000 1.018 91 F CB 0.599 39.603 39.000 0.006 0.000 1.201 91 F HN -0.051 nan 8.300 nan 0.000 0.489 92 E N 0.192 120.546 120.200 0.258 0.000 2.950 92 E HA 0.605 4.955 4.350 -0.000 0.000 0.234 92 E C 0.266 176.894 176.600 0.047 0.000 0.936 92 E CA -0.605 55.876 56.400 0.134 0.000 1.114 92 E CB 0.748 30.500 29.700 0.086 0.000 1.555 92 E HN 1.023 nan 8.360 nan 0.000 0.488 93 G N 1.073 109.888 108.800 0.025 0.000 2.682 93 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.256 93 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.256 93 G C -0.315 174.564 174.900 -0.035 0.000 1.333 93 G CA 0.254 45.349 45.100 -0.008 0.000 0.904 93 G HN 0.581 nan 8.290 nan 0.000 0.569 94 E N -0.662 119.508 120.200 -0.050 0.000 2.344 94 E HA 0.403 4.753 4.350 -0.000 0.000 0.270 94 E C 0.560 177.081 176.600 -0.131 0.000 1.021 94 E CA -0.060 56.304 56.400 -0.060 0.000 0.887 94 E CB 0.710 30.384 29.700 -0.043 0.000 0.997 94 E HN 1.256 nan 8.360 nan 0.000 0.429 95 V N 1.955 121.793 119.914 -0.128 0.000 2.409 95 V HA 0.633 4.753 4.120 -0.000 0.000 0.291 95 V C -0.240 175.784 176.094 -0.116 0.000 1.020 95 V CA -0.447 61.722 62.300 -0.219 0.000 0.848 95 V CB 1.131 32.819 31.823 -0.226 0.000 0.990 95 V HN 0.715 nan 8.190 nan 0.000 0.430 96 T N 3.141 117.621 114.554 -0.124 0.000 2.916 96 T HA 0.793 5.142 4.350 -0.000 0.000 0.292 96 T C -2.858 171.814 174.700 -0.047 0.000 1.055 96 T CA -2.326 59.738 62.100 -0.060 0.000 1.009 96 T CB 2.118 70.958 68.868 -0.046 0.000 1.118 96 T HN 0.524 nan 8.240 nan 0.000 0.497 97 P HA 0.145 nan 4.420 nan 0.000 0.278 97 P C 0.559 177.856 177.300 -0.005 0.000 1.270 97 P CA 0.641 63.744 63.100 0.005 0.000 0.800 97 P CB 0.137 31.873 31.700 0.059 0.000 1.142 98 E N -1.971 118.227 120.200 -0.002 0.000 4.537 98 E HA -0.313 4.037 4.350 -0.000 0.000 0.247 98 E C 0.803 177.401 176.600 -0.004 0.000 0.792 98 E CA 2.074 58.474 56.400 0.001 0.000 1.356 98 E CB -2.452 27.252 29.700 0.006 0.000 1.709 98 E HN 0.328 nan 8.360 nan 0.000 0.385 99 L N -0.575 120.634 121.223 -0.024 0.000 2.249 99 L HA 0.152 4.492 4.340 -0.000 0.000 0.207 99 L C 1.987 178.849 176.870 -0.013 0.000 1.090 99 L CA 0.806 55.617 54.840 -0.048 0.000 0.802 99 L CB -0.051 41.936 42.059 -0.120 0.000 0.947 99 L HN 0.293 nan 8.230 nan 0.000 0.453 100 L N -0.102 121.127 121.223 0.010 0.000 2.217 100 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 100 L C 2.692 179.612 176.870 0.083 0.000 1.107 100 L CA 1.571 56.469 54.840 0.097 0.000 0.783 100 L CB -0.872 41.240 42.059 0.088 0.000 0.919 100 L HN 0.394 nan 8.230 nan 0.000 0.442 101 V N -1.394 118.545 119.914 0.042 0.000 2.407 101 V HA -0.096 4.024 4.120 -0.000 0.000 0.245 101 V C 2.031 178.148 176.094 0.038 0.000 1.041 101 V CA 0.715 63.034 62.300 0.033 0.000 1.040 101 V CB -0.742 31.091 31.823 0.018 0.000 0.671 101 V HN 0.313 nan 8.190 nan 0.000 0.455 102 R N 1.349 121.870 120.500 0.036 0.000 4.739 102 R HA 0.483 4.823 4.340 -0.000 0.000 0.203 102 R C 0.147 176.482 176.300 0.059 0.000 2.125 102 R CA 0.727 56.849 56.100 0.036 0.000 1.743 102 R CB -0.731 29.583 30.300 0.024 0.000 1.271 102 R HN 0.832 nan 8.270 nan 0.000 0.746 103 A N -1.421 121.441 122.820 0.069 0.000 5.608 103 A HA 0.300 4.620 4.320 -0.000 0.000 0.181 103 A C 0.775 178.402 177.584 0.071 0.000 0.917 103 A CA -0.336 51.756 52.037 0.092 0.000 0.823 103 A CB -0.945 18.166 19.000 0.186 0.000 2.109 103 A HN 0.337 nan 8.150 nan 0.000 1.042 104 G N -0.010 108.836 108.800 0.076 0.000 3.084 104 G HA2 0.118 4.078 3.960 -0.000 0.000 0.202 104 G HA3 0.118 4.078 3.960 -0.000 0.000 0.202 104 G C 0.709 175.627 174.900 0.029 0.000 1.239 104 G CA 2.126 47.245 45.100 0.031 0.000 0.779 104 G HN 1.072 nan 8.290 nan 0.000 0.908 105 L N -1.730 119.513 121.223 0.035 0.000 2.874 105 L HA 0.733 5.073 4.340 -0.000 0.000 0.229 105 L C 1.275 178.160 176.870 0.025 0.000 1.200 105 L CA -0.007 54.846 54.840 0.023 0.000 0.976 105 L CB 0.137 42.205 42.059 0.015 0.000 1.887 105 L HN 0.498 nan 8.230 nan 0.000 0.543 106 L N -0.822 120.408 121.223 0.013 0.000 4.144 106 L HA -0.310 4.030 4.340 -0.000 0.000 0.053 106 L C -0.235 176.637 176.870 0.003 0.000 4.110 106 L CA 2.122 56.963 54.840 0.002 0.000 0.828 106 L CB -1.276 40.783 42.059 -0.000 0.000 3.418 106 L HN 0.951 nan 8.230 nan 0.000 0.988 107 K N 0.294 120.699 120.400 0.009 0.000 5.464 107 K HA -0.289 4.031 4.320 -0.000 0.000 0.546 107 K C 0.378 176.984 176.600 0.011 0.000 1.400 107 K CA 1.053 57.347 56.287 0.011 0.000 1.316 107 K CB -1.056 31.452 32.500 0.012 0.000 1.861 107 K HN 0.604 nan 8.250 nan 0.000 0.307 108 K N 0.725 121.135 120.400 0.017 0.000 3.186 108 K HA -0.271 4.049 4.320 -0.000 0.000 0.302 108 K C 1.515 178.141 176.600 0.043 0.000 1.160 108 K CA 1.884 58.190 56.287 0.032 0.000 0.911 108 K CB -1.569 30.943 32.500 0.019 0.000 1.228 108 K HN 0.904 nan 8.250 nan 0.000 0.430 109 G N -0.411 108.403 108.800 0.023 0.000 2.615 109 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.213 109 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.213 109 G C 0.055 174.992 174.900 0.061 0.000 1.135 109 G CA 0.564 45.678 45.100 0.024 0.000 0.772 109 G HN 0.419 nan 8.290 nan 0.000 0.542 110 Y N -1.327 118.888 120.300 -0.141 0.000 2.507 110 Y HA -0.287 4.263 4.550 -0.000 0.000 0.022 110 Y C 0.733 176.416 175.900 -0.361 0.000 1.702 110 Y CA -0.039 57.928 58.100 -0.222 0.000 1.419 110 Y CB -0.259 38.080 38.460 -0.201 0.000 2.064 110 Y HN 0.566 nan 8.280 nan 0.000 0.254 111 R N 1.066 120.884 120.500 -1.137 0.000 2.145 111 R HA -0.154 4.186 4.340 -0.000 0.000 0.271 111 R C -0.531 175.356 176.300 -0.689 0.000 1.222 111 R CA 0.850 56.107 56.100 -1.405 0.000 1.217 111 R CB -0.399 29.018 30.300 -1.471 0.000 3.284 111 R HN 0.540 nan 8.270 nan 0.000 0.427 112 L N 4.081 124.927 121.223 -0.628 0.000 2.265 112 L HA 0.288 4.628 4.340 -0.000 0.000 0.288 112 L C -0.085 176.783 176.870 -0.003 0.000 1.058 112 L CA 0.054 54.801 54.840 -0.155 0.000 0.809 112 L CB 1.090 43.104 42.059 -0.075 0.000 1.179 112 L HN 0.577 nan 8.230 nan 0.000 0.429 113 K N 6.041 126.444 120.400 0.005 0.000 2.473 113 K HA 0.299 4.619 4.320 -0.000 0.000 0.246 113 K C -0.673 175.846 176.600 -0.135 0.000 1.011 113 K CA -0.714 55.539 56.287 -0.057 0.000 0.984 113 K CB 1.035 33.523 32.500 -0.018 0.000 1.250 113 K HN 0.611 nan 8.250 nan 0.000 0.454 114 I N 6.695 127.086 120.570 -0.298 0.000 2.474 114 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 114 I C -1.087 174.951 176.117 -0.132 0.000 1.048 114 I CA -0.142 61.017 61.300 -0.234 0.000 1.383 114 I CB 0.428 38.225 38.000 -0.339 0.000 1.412 114 I HN 0.666 nan 8.210 nan 0.000 0.531 115 L N 5.509 126.714 121.223 -0.029 0.000 2.948 115 L HA 0.905 5.245 4.340 -0.000 0.000 0.248 115 L C -0.708 176.175 176.870 0.022 0.000 0.977 115 L CA -0.289 54.566 54.840 0.024 0.000 1.002 115 L CB 1.101 43.167 42.059 0.013 0.000 1.519 115 L HN 1.009 nan 8.230 nan 0.000 0.422 116 G N 1.142 109.961 108.800 0.032 0.000 2.332 116 G HA2 0.194 4.154 3.960 -0.000 0.000 0.265 116 G HA3 0.194 4.154 3.960 -0.000 0.000 0.265 116 G C -1.614 173.300 174.900 0.023 0.000 1.329 116 G CA -0.168 44.945 45.100 0.022 0.000 0.949 116 G HN 0.926 nan 8.290 nan 0.000 0.476 117 E N -0.519 119.690 120.200 0.015 0.000 2.504 117 E HA 0.551 4.901 4.350 -0.000 0.000 0.253 117 E C 0.403 177.011 176.600 0.013 0.000 1.151 117 E CA -0.272 56.136 56.400 0.013 0.000 0.972 117 E CB 1.109 30.813 29.700 0.007 0.000 1.247 117 E HN 2.115 nan 8.360 nan 0.000 0.519 118 G N 1.377 110.183 108.800 0.010 0.000 3.138 118 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.685 118 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.685 118 G C -0.352 174.558 174.900 0.017 0.000 0.995 118 G CA -0.557 44.548 45.100 0.009 0.000 0.849 118 G HN 0.327 nan 8.290 nan 0.000 0.537 119 E N 0.516 120.725 120.200 0.016 0.000 2.458 119 E HA 0.376 4.726 4.350 -0.000 0.000 0.264 119 E C 1.283 177.901 176.600 0.029 0.000 1.097 119 E CA 0.686 57.098 56.400 0.021 0.000 0.973 119 E CB 0.485 30.195 29.700 0.017 0.000 0.963 119 E HN 1.154 nan 8.360 nan 0.000 0.451 120 A N 2.325 125.166 122.820 0.036 0.000 2.445 120 A HA 0.471 4.791 4.320 -0.000 0.000 0.270 120 A C -0.138 177.473 177.584 0.045 0.000 1.495 120 A CA 0.059 52.125 52.037 0.048 0.000 0.840 120 A CB 0.559 19.592 19.000 0.055 0.000 1.472 120 A HN 0.480 nan 8.150 nan 0.000 0.541 121 K N -0.417 120.015 120.400 0.053 0.000 2.561 121 K HA 0.340 4.660 4.320 -0.000 0.000 0.254 121 K C -3.012 173.616 176.600 0.047 0.000 0.942 121 K CA -1.512 54.804 56.287 0.049 0.000 0.818 121 K CB 2.108 34.644 32.500 0.060 0.000 1.306 121 K HN 0.214 nan 8.250 nan 0.000 0.435 122 P HA -0.010 nan 4.420 nan 0.000 0.257 122 P C -1.497 175.823 177.300 0.033 0.000 1.227 122 P CA 0.122 63.240 63.100 0.029 0.000 0.981 122 P CB -0.068 31.644 31.700 0.021 0.000 1.044 123 L N 0.305 121.551 121.223 0.039 0.000 2.703 123 L HA 0.556 4.896 4.340 -0.000 0.000 0.257 123 L C -0.645 176.250 176.870 0.042 0.000 0.923 123 L CA -1.472 53.391 54.840 0.038 0.000 0.936 123 L CB 1.079 43.166 42.059 0.047 0.000 1.482 123 L HN -0.288 nan 8.230 nan 0.000 0.432 124 K N 1.140 121.557 120.400 0.028 0.000 2.489 124 K HA 0.579 4.899 4.320 -0.000 0.000 0.278 124 K C -0.716 175.913 176.600 0.048 0.000 1.000 124 K CA 0.482 56.789 56.287 0.034 0.000 1.012 124 K CB 0.940 33.450 32.500 0.015 0.000 0.903 124 K HN 0.811 nan 8.250 nan 0.000 0.485 125 V N 5.395 125.365 119.914 0.093 0.000 2.610 125 V HA 0.413 4.533 4.120 -0.000 0.000 0.298 125 V C -1.127 175.083 176.094 0.193 0.000 1.067 125 V CA -0.778 61.594 62.300 0.119 0.000 0.894 125 V CB 1.745 33.666 31.823 0.164 0.000 1.015 125 V HN 0.475 nan 8.190 nan 0.000 0.432 126 V N 6.003 125.978 119.914 0.102 0.000 2.863 126 V HA 1.036 5.156 4.120 -0.000 0.000 0.307 126 V C 0.716 176.833 176.094 0.039 0.000 1.061 126 V CA 0.542 62.906 62.300 0.107 0.000 1.024 126 V CB 1.286 33.128 31.823 0.031 0.000 1.049 126 V HN 1.550 nan 8.190 nan 0.000 0.471 127 A N 0.784 123.625 122.820 0.035 0.000 2.428 127 A HA 0.522 4.842 4.320 -0.000 0.000 0.304 127 A C -0.076 177.515 177.584 0.011 0.000 1.085 127 A CA -0.381 51.630 52.037 -0.042 0.000 0.605 127 A CB 0.505 19.195 19.000 -0.517 0.000 1.393 127 A HN 0.847 nan 8.150 nan 0.000 0.541 128 H N -0.486 118.564 119.070 -0.032 0.000 2.885 128 H HA 0.563 5.119 4.556 -0.000 0.000 0.260 128 H C 0.496 175.914 175.328 0.150 0.000 0.985 128 H CA 0.876 56.993 56.048 0.114 0.000 1.210 128 H CB 1.108 30.974 29.762 0.173 0.000 1.466 128 H HN 1.132 nan 8.280 nan 0.000 0.493 129 A N 0.792 123.682 122.820 0.118 0.000 2.590 129 A HA 0.516 4.836 4.320 -0.000 0.000 0.296 129 A C -1.999 175.545 177.584 -0.066 0.000 1.050 129 A CA -0.633 51.453 52.037 0.082 0.000 0.697 129 A CB 0.670 19.582 19.000 -0.146 0.000 1.277 129 A HN 0.104 nan 8.150 nan 0.000 0.411 130 F N 1.310 121.247 119.950 -0.023 0.000 2.556 130 F HA 0.579 5.106 4.527 -0.000 0.000 0.314 130 F C 0.991 176.772 175.800 -0.031 0.000 1.106 130 F CA -0.527 57.465 58.000 -0.014 0.000 0.911 130 F CB 2.533 41.531 39.000 -0.003 0.000 1.190 130 F HN 0.697 nan 8.300 nan 0.000 0.448 131 S N 1.881 117.667 115.700 0.143 0.000 2.585 131 S HA 0.222 4.692 4.470 -0.000 0.000 0.273 131 S C 0.966 175.612 174.600 0.077 0.000 1.339 131 S CA -0.741 57.501 58.200 0.070 0.000 1.028 131 S CB 1.273 64.496 63.200 0.037 0.000 0.906 131 S HN 0.782 nan 8.310 nan 0.000 0.528 132 K N 1.491 121.914 120.400 0.039 0.000 2.032 132 K HA -0.183 4.137 4.320 -0.000 0.000 0.218 132 K C 2.450 179.066 176.600 0.027 0.000 1.054 132 K CA 1.834 58.135 56.287 0.023 0.000 0.941 132 K CB -0.877 31.629 32.500 0.009 0.000 0.720 132 K HN 0.688 nan 8.250 nan 0.000 0.449 133 S N 0.464 116.181 115.700 0.028 0.000 2.387 133 S HA -0.197 4.273 4.470 -0.000 0.000 0.230 133 S C 2.067 176.693 174.600 0.043 0.000 1.035 133 S CA 1.383 59.600 58.200 0.028 0.000 1.014 133 S CB -0.223 62.991 63.200 0.023 0.000 0.836 133 S HN 0.407 nan 8.310 nan 0.000 0.466 134 A N 1.616 124.478 122.820 0.071 0.000 1.898 134 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 134 A C 2.201 179.856 177.584 0.119 0.000 1.181 134 A CA 1.299 53.402 52.037 0.111 0.000 0.620 134 A CB -0.813 18.283 19.000 0.160 0.000 0.819 134 A HN 0.549 nan 8.150 nan 0.000 0.442 135 L N 0.278 121.553 121.223 0.088 0.000 2.191 135 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 135 L C 2.120 178.977 176.870 -0.021 0.000 1.103 135 L CA 2.169 56.997 54.840 -0.019 0.000 0.769 135 L CB -0.999 41.003 42.059 -0.095 0.000 0.908 135 L HN 0.565 nan 8.230 nan 0.000 0.438 136 E N -0.393 119.808 120.200 0.002 0.000 2.028 136 E HA -0.214 4.136 4.350 -0.000 0.000 0.190 136 E C 2.029 178.634 176.600 0.009 0.000 0.984 136 E CA 0.758 57.157 56.400 -0.002 0.000 0.800 136 E CB -0.092 29.610 29.700 0.003 0.000 0.758 136 E HN 0.390 nan 8.360 nan 0.000 0.448 137 K N 0.499 120.913 120.400 0.024 0.000 2.211 137 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 137 K C 2.000 178.618 176.600 0.031 0.000 1.047 137 K CA 0.652 56.956 56.287 0.028 0.000 0.935 137 K CB -0.038 32.484 32.500 0.038 0.000 0.728 137 K HN 0.024 nan 8.250 nan 0.000 0.452 138 L N 0.920 122.165 121.223 0.036 0.000 2.375 138 L HA -0.050 4.290 4.340 -0.000 0.000 0.215 138 L C 1.949 178.822 176.870 0.005 0.000 1.108 138 L CA 1.304 56.166 54.840 0.036 0.000 0.830 138 L CB -0.233 41.862 42.059 0.060 0.000 0.959 138 L HN -0.097 nan 8.230 nan 0.000 0.457 139 K N 1.601 121.995 120.400 -0.009 0.000 2.107 139 K HA -0.163 4.157 4.320 -0.000 0.000 0.211 139 K C 1.392 177.986 176.600 -0.010 0.000 1.049 139 K CA 1.831 58.106 56.287 -0.020 0.000 0.927 139 K CB -0.980 31.508 32.500 -0.019 0.000 0.714 139 K HN 0.270 nan 8.250 nan 0.000 0.452 140 A N 0.528 123.348 122.820 -0.000 0.000 2.558 140 A HA 0.446 4.766 4.320 -0.000 0.000 0.235 140 A C -0.067 177.521 177.584 0.007 0.000 1.677 140 A CA 0.603 52.642 52.037 0.003 0.000 1.531 140 A CB -1.992 17.013 19.000 0.008 0.000 0.841 140 A HN 0.998 nan 8.150 nan 0.000 0.631 141 A N -2.716 120.105 122.820 0.002 0.000 2.435 141 A HA 0.495 4.815 4.320 -0.000 0.000 0.686 141 A C 0.852 178.443 177.584 0.012 0.000 0.138 141 A CA 0.284 52.323 52.037 0.005 0.000 0.024 141 A CB -1.262 17.743 19.000 0.009 0.000 3.974 141 A HN 2.786 nan 8.150 nan 0.000 0.548 142 G N 0.110 108.916 108.800 0.009 0.000 2.384 142 G HA2 0.735 4.695 3.960 -0.000 0.000 0.150 142 G HA3 0.735 4.695 3.960 -0.000 0.000 0.150 142 G C 0.571 175.478 174.900 0.011 0.000 1.269 142 G CA 1.069 46.182 45.100 0.023 0.000 1.094 142 G HN 2.987 nan 8.290 nan 0.000 0.467 143 G N -1.103 107.707 108.800 0.017 0.000 2.704 143 G HA2 0.594 4.554 3.960 -0.000 0.000 0.293 143 G HA3 0.594 4.554 3.960 -0.000 0.000 0.293 143 G C -0.577 174.278 174.900 -0.074 0.000 1.421 143 G CA 0.672 45.769 45.100 -0.005 0.000 0.870 143 G HN 0.726 nan 8.290 nan 0.000 0.492 144 E N 0.112 120.234 120.200 -0.131 0.000 2.734 144 E HA 0.235 4.585 4.350 -0.000 0.000 0.211 144 E C -2.096 174.432 176.600 -0.119 0.000 0.991 144 E CA -1.276 54.928 56.400 -0.327 0.000 1.065 144 E CB 0.583 30.088 29.700 -0.326 0.000 1.047 144 E HN 0.210 nan 8.360 nan 0.000 0.470 145 P HA -0.092 nan 4.420 nan 0.000 0.257 145 P C -0.287 177.118 177.300 0.176 0.000 1.189 145 P CA 0.414 63.561 63.100 0.078 0.000 0.780 145 P CB 1.139 32.886 31.700 0.079 0.000 0.772 146 V N 5.480 125.457 119.914 0.105 0.000 7.034 146 V HA 0.300 4.420 4.120 -0.000 0.000 0.237 146 V C 1.320 177.429 176.094 0.024 0.000 1.632 146 V CA 0.175 62.570 62.300 0.159 0.000 0.733 146 V CB -0.109 31.812 31.823 0.164 0.000 1.824 146 V HN 0.435 nan 8.190 nan 0.000 0.333 147 L N 0.254 121.490 121.223 0.022 0.000 3.707 147 L HA -0.320 4.020 4.340 -0.000 0.000 0.053 147 L C 0.569 177.388 176.870 -0.086 0.000 4.106 147 L CA 2.776 57.609 54.840 -0.012 0.000 0.976 147 L CB -1.462 40.588 42.059 -0.014 0.000 3.354 147 L HN 0.833 nan 8.230 nan 0.000 0.738 148 L N -2.274 118.882 121.223 -0.111 0.000 1.641 148 L HA -0.258 4.082 4.340 -0.000 0.000 0.351 148 L C 0.232 177.026 176.870 -0.126 0.000 1.082 148 L CA 0.860 55.591 54.840 -0.182 0.000 1.226 148 L CB -0.903 40.889 42.059 -0.446 0.000 0.561 148 L HN 0.848 nan 8.230 nan 0.000 0.249 149 E N -1.134 119.000 120.200 -0.110 0.000 7.527 149 E HA 0.167 4.517 4.350 -0.000 0.000 0.389 149 E C -0.480 176.122 176.600 0.005 0.000 0.568 149 E CA 1.103 57.490 56.400 -0.023 0.000 1.067 149 E CB -0.856 28.849 29.700 0.009 0.000 0.942 149 E HN 1.417 nan 8.360 nan 0.000 0.262 150 A N 0.000 122.834 122.820 0.024 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.051 52.037 0.024 0.000 0.836 150 A CB 0.000 19.006 19.000 0.010 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486