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 2wdi_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 -0.551 120.671 121.223 -0.001 0.000 2.416 6 L HA 0.784 5.124 4.340 -0.000 0.000 0.263 6 L C 1.277 178.146 176.870 -0.001 0.000 1.065 6 L CA -0.845 53.995 54.840 -0.001 0.000 0.798 6 L CB 0.884 42.942 42.059 -0.001 0.000 1.267 6 L HN 0.352 nan 8.230 nan 0.000 0.467 7 R N 1.018 121.517 120.500 -0.001 0.000 2.055 7 R HA 0.186 4.526 4.340 -0.000 0.000 0.221 7 R C -1.629 174.671 176.300 -0.001 0.000 1.154 7 R CA 0.285 56.385 56.100 -0.001 0.000 0.975 7 R CB -1.601 28.698 30.300 -0.001 0.000 0.869 7 R HN 0.635 nan 8.270 nan 0.000 0.437 8 P HA 0.117 nan 4.420 nan 0.000 0.252 8 P C -1.300 175.999 177.300 -0.001 0.000 1.694 8 P CA 0.591 63.690 63.100 -0.001 0.000 1.163 8 P CB -0.222 31.477 31.700 -0.001 0.000 1.934 9 N N 1.656 120.356 118.700 -0.001 0.000 2.482 9 N HA -0.012 4.728 4.740 -0.000 0.000 0.323 9 N C -1.624 173.886 175.510 -0.001 0.000 0.737 9 N CA 0.016 53.065 53.050 -0.001 0.000 0.805 9 N CB -1.414 37.072 38.487 -0.001 0.000 2.448 9 N HN -0.100 nan 8.380 nan 0.000 1.180 10 P HA 0.030 nan 4.420 nan 0.000 0.219 10 P C 0.728 178.027 177.300 -0.001 0.000 1.145 10 P CA 1.813 64.912 63.100 -0.001 0.000 0.813 10 P CB -0.623 31.077 31.700 -0.001 0.000 0.771 11 G N 0.500 109.299 108.800 -0.001 0.000 2.909 11 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.290 11 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.290 11 G C 0.318 175.217 174.900 -0.001 0.000 0.323 11 G CA 0.028 45.128 45.100 -0.001 0.000 1.187 11 G HN 0.490 nan 8.290 nan 0.000 0.193 12 A N 2.994 125.813 122.820 -0.001 0.000 2.566 12 A HA 0.281 4.601 4.320 -0.000 0.000 0.245 12 A C 1.123 178.706 177.584 -0.001 0.000 1.056 12 A CA 0.509 52.545 52.037 -0.001 0.000 0.757 12 A CB -0.146 18.854 19.000 -0.001 0.000 0.979 12 A HN 1.263 nan 8.150 nan 0.000 0.508 13 N N 2.169 120.869 118.700 -0.001 0.000 2.260 13 N HA 0.036 4.776 4.740 -0.000 0.000 0.230 13 N C 0.838 176.347 175.510 -0.001 0.000 1.323 13 N CA 0.055 53.104 53.050 -0.001 0.000 0.897 13 N CB 0.338 38.825 38.487 -0.001 0.000 1.146 13 N HN 0.646 nan 8.380 nan 0.000 0.460 14 K N -0.459 119.940 120.400 -0.001 0.000 2.635 14 K HA -0.293 4.027 4.320 -0.000 0.000 0.203 14 K C -0.000 176.599 176.600 -0.001 0.000 0.873 14 K CA 2.085 58.371 56.287 -0.001 0.000 0.919 14 K CB -0.435 32.065 32.500 -0.001 0.000 1.309 14 K HN 0.638 nan 8.250 nan 0.000 0.542 15 R N 0.173 120.673 120.500 -0.001 0.000 2.412 15 R HA 0.188 4.528 4.340 -0.000 0.000 0.304 15 R C 0.332 176.631 176.300 -0.000 0.000 1.066 15 R CA -0.450 55.650 56.100 -0.001 0.000 0.923 15 R CB 1.420 31.720 30.300 0.000 0.000 1.156 15 R HN 0.237 nan 8.270 nan 0.000 0.513 16 R N 1.307 121.807 120.500 -0.001 0.000 2.243 16 R HA 0.213 4.553 4.340 -0.000 0.000 0.193 16 R C 1.083 177.382 176.300 -0.000 0.000 0.933 16 R CA 0.094 56.193 56.100 -0.000 0.000 1.105 16 R CB -0.101 30.199 30.300 -0.001 0.000 1.169 16 R HN 0.434 nan 8.270 nan 0.000 0.599 17 K N -0.174 120.226 120.400 -0.001 0.000 3.507 17 K HA -0.374 3.946 4.320 -0.000 0.000 0.306 17 K C 0.943 177.542 176.600 -0.001 0.000 1.228 17 K CA 1.269 57.556 56.287 -0.001 0.000 1.016 17 K CB -0.502 31.998 32.500 -0.000 0.000 1.305 17 K HN 0.244 nan 8.250 nan 0.000 0.417 18 R N 0.186 120.685 120.500 -0.000 0.000 2.506 18 R HA -0.238 4.102 4.340 -0.000 0.000 0.216 18 R C 0.808 177.108 176.300 -0.000 0.000 0.900 18 R CA 2.128 58.228 56.100 0.000 0.000 0.778 18 R CB -2.140 28.160 30.300 -0.000 0.000 0.885 18 R HN 0.581 nan 8.270 nan 0.000 0.408 19 V N -0.180 119.733 119.914 -0.002 0.000 2.613 19 V HA 0.136 4.256 4.120 -0.000 0.000 0.289 19 V C 1.336 177.429 176.094 -0.001 0.000 0.985 19 V CA 0.356 62.655 62.300 -0.002 0.000 1.181 19 V CB -0.409 31.411 31.823 -0.005 0.000 0.883 19 V HN 0.355 nan 8.190 nan 0.000 0.465 20 G N 4.579 113.379 108.800 0.001 0.000 2.486 20 G HA2 0.289 4.249 3.960 -0.000 0.000 0.272 20 G HA3 0.289 4.249 3.960 -0.000 0.000 0.272 20 G C 0.035 174.935 174.900 0.001 0.000 1.426 20 G CA -0.819 44.282 45.100 0.003 0.000 1.058 20 G HN 0.925 nan 8.290 nan 0.000 0.531 21 R N -0.166 120.335 120.500 0.003 0.000 2.288 21 R HA 0.442 4.782 4.340 -0.000 0.000 0.326 21 R C -0.271 176.029 176.300 -0.001 0.000 0.959 21 R CA -0.334 55.765 56.100 -0.001 0.000 0.834 21 R CB 0.688 30.986 30.300 -0.003 0.000 1.157 21 R HN 0.535 nan 8.270 nan 0.000 0.470 22 G N 4.564 113.363 108.800 -0.002 0.000 2.377 22 G HA2 0.355 4.315 3.960 -0.000 0.000 0.316 22 G HA3 0.355 4.315 3.960 -0.000 0.000 0.316 22 G C -2.365 172.534 174.900 -0.001 0.000 1.115 22 G CA -1.205 43.895 45.100 0.000 0.000 0.952 22 G HN 0.453 nan 8.290 nan 0.000 0.441 23 P HA 0.316 nan 4.420 nan 0.000 0.219 23 P C 0.189 177.490 177.300 0.002 0.000 1.832 23 P CA -0.167 62.931 63.100 -0.003 0.000 1.014 23 P CB 1.016 32.710 31.700 -0.009 0.000 1.939 24 G N 0.621 109.424 108.800 0.005 0.000 3.446 24 G HA2 0.501 4.461 3.960 -0.000 0.000 0.314 24 G HA3 0.501 4.461 3.960 -0.000 0.000 0.314 24 G C -0.910 173.996 174.900 0.011 0.000 1.539 24 G CA -0.452 44.652 45.100 0.007 0.000 0.848 24 G HN 0.310 nan 8.290 nan 0.000 0.488 25 S N -0.691 115.019 115.700 0.015 0.000 2.675 25 S HA 0.456 4.926 4.470 -0.000 0.000 0.297 25 S C 1.082 175.702 174.600 0.034 0.000 1.035 25 S CA 0.213 58.427 58.200 0.025 0.000 0.852 25 S CB 0.813 64.031 63.200 0.030 0.000 1.051 25 S HN 1.343 nan 8.310 nan 0.000 0.451 26 G N 0.662 109.482 108.800 0.034 0.000 2.503 26 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.221 26 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.221 26 G C 0.497 175.424 174.900 0.045 0.000 1.131 26 G CA 1.350 46.466 45.100 0.027 0.000 0.756 26 G HN 1.043 nan 8.290 nan 0.000 0.572 27 H N -1.266 117.799 119.070 -0.009 0.000 2.638 27 H HA 0.508 5.064 4.556 -0.000 0.000 0.317 27 H C 0.716 176.036 175.328 -0.014 0.000 1.006 27 H CA -0.093 55.948 56.048 -0.011 0.000 1.222 27 H CB 0.902 30.659 29.762 -0.009 0.000 1.419 27 H HN 0.254 nan 8.280 nan 0.000 0.489 28 G N 3.925 112.893 108.800 0.279 0.000 1.672 28 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.110 28 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.110 28 G C -1.109 173.824 174.900 0.055 0.000 1.946 28 G CA -0.574 44.613 45.100 0.146 0.000 1.302 28 G HN 0.441 nan 8.290 nan 0.000 0.416 29 K N 2.112 122.525 120.400 0.022 0.000 2.950 29 K HA 0.567 4.887 4.320 -0.000 0.000 0.199 29 K C 0.151 176.747 176.600 -0.007 0.000 1.144 29 K CA 0.094 56.374 56.287 -0.012 0.000 0.983 29 K CB 1.241 33.717 32.500 -0.041 0.000 1.187 29 K HN 0.531 nan 8.250 nan 0.000 0.595 30 T N -0.352 114.200 114.554 -0.003 0.000 3.568 30 T HA 0.186 4.536 4.350 -0.000 0.000 0.406 30 T C 1.782 176.480 174.700 -0.004 0.000 1.191 30 T CA 0.019 62.119 62.100 -0.001 0.000 1.041 30 T CB 0.068 68.933 68.868 -0.005 0.000 1.593 30 T HN 0.434 nan 8.240 nan 0.000 0.529 31 A N 1.293 124.111 122.820 -0.002 0.000 2.444 31 A HA -0.376 3.944 4.320 -0.000 0.000 0.267 31 A C 2.343 179.929 177.584 0.003 0.000 2.810 31 A CA 4.367 56.404 52.037 -0.001 0.000 1.029 31 A CB -2.415 16.583 19.000 -0.003 0.000 0.520 31 A HN 1.262 nan 8.150 nan 0.000 0.443 32 T N -2.949 111.607 114.554 0.003 0.000 2.918 32 T HA 0.068 4.418 4.350 -0.000 0.000 0.271 32 T C 0.817 175.526 174.700 0.015 0.000 1.104 32 T CA 1.785 63.891 62.100 0.011 0.000 1.114 32 T CB -0.372 68.505 68.868 0.015 0.000 0.855 32 T HN 1.616 nan 8.240 nan 0.000 0.518 33 R N 0.194 120.696 120.500 0.004 0.000 1.156 33 R HA -0.010 4.330 4.340 -0.000 0.000 0.422 33 R C 0.365 176.658 176.300 -0.011 0.000 1.346 33 R CA 0.665 56.765 56.100 0.001 0.000 1.139 33 R CB -1.490 28.819 30.300 0.015 0.000 3.355 33 R HN 0.874 nan 8.270 nan 0.000 0.502 34 G N 4.965 113.729 108.800 -0.061 0.000 2.930 34 G HA2 0.052 4.012 3.960 -0.000 0.000 0.322 34 G HA3 0.052 4.012 3.960 -0.000 0.000 0.322 34 G C -0.128 174.662 174.900 -0.184 0.000 0.250 34 G CA 1.423 46.406 45.100 -0.195 0.000 1.215 34 G HN 1.017 nan 8.290 nan 0.000 0.231 35 H N 0.218 119.293 119.070 0.007 0.000 3.254 35 H HA -0.165 4.391 4.556 -0.000 0.000 0.151 35 H C 1.021 176.352 175.328 0.005 0.000 1.029 35 H CA 0.519 56.571 56.048 0.006 0.000 1.013 35 H CB -0.962 28.804 29.762 0.007 0.000 1.923 35 H HN 0.985 nan 8.280 nan 0.000 0.283 36 K N -1.815 118.680 120.400 0.157 0.000 4.374 36 K HA -0.107 4.213 4.320 -0.000 0.000 0.507 36 K C 0.821 177.450 176.600 0.048 0.000 1.823 36 K CA 1.598 57.931 56.287 0.078 0.000 0.896 36 K CB -1.692 30.849 32.500 0.067 0.000 1.416 36 K HN 1.816 nan 8.250 nan 0.000 0.485 37 G N 1.487 110.306 108.800 0.032 0.000 2.147 37 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.244 37 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.244 37 G C 0.179 175.089 174.900 0.016 0.000 1.005 37 G CA 2.076 47.188 45.100 0.020 0.000 0.713 37 G HN 0.749 nan 8.290 nan 0.000 0.515 38 Q N -2.550 117.260 119.800 0.016 0.000 1.906 38 Q HA 0.784 5.124 4.340 -0.000 0.000 0.173 38 Q C -0.133 175.872 176.000 0.008 0.000 0.547 38 Q CA -0.486 55.323 55.803 0.011 0.000 0.613 38 Q CB 0.892 29.636 28.738 0.011 0.000 1.757 38 Q HN 0.094 nan 8.270 nan 0.000 0.235 39 K N -0.423 119.981 120.400 0.006 0.000 2.653 39 K HA 0.229 4.549 4.320 -0.000 0.000 0.274 39 K C -1.427 175.174 176.600 0.001 0.000 0.974 39 K CA 0.337 56.626 56.287 0.003 0.000 0.868 39 K CB 1.793 34.294 32.500 0.001 0.000 1.408 39 K HN 0.569 nan 8.250 nan 0.000 0.397 40 S N 1.680 117.380 115.700 -0.000 0.000 3.867 40 S HA -0.132 4.338 4.470 -0.000 0.000 0.334 40 S C -0.929 173.670 174.600 -0.001 0.000 1.069 40 S CA 1.020 59.218 58.200 -0.003 0.000 0.977 40 S CB -0.617 62.579 63.200 -0.007 0.000 0.889 40 S HN 0.458 nan 8.310 nan 0.000 0.484 41 R N 0.409 120.912 120.500 0.004 0.000 3.107 41 R HA 0.283 4.623 4.340 -0.000 0.000 0.224 41 R C 0.116 176.424 176.300 0.012 0.000 1.734 41 R CA 0.402 56.508 56.100 0.009 0.000 1.303 41 R CB 0.158 30.467 30.300 0.015 0.000 1.570 41 R HN 0.459 nan 8.270 nan 0.000 0.606 42 S N -1.788 113.918 115.700 0.009 0.000 2.583 42 S HA 0.267 4.737 4.470 -0.000 0.000 0.264 42 S C 0.607 175.212 174.600 0.008 0.000 1.008 42 S CA 0.140 58.345 58.200 0.009 0.000 1.435 42 S CB 1.592 64.795 63.200 0.006 0.000 1.236 42 S HN 0.621 nan 8.310 nan 0.000 0.669 43 G N 0.385 109.190 108.800 0.008 0.000 2.525 43 G HA2 0.521 4.481 3.960 -0.000 0.000 0.234 43 G HA3 0.521 4.481 3.960 -0.000 0.000 0.234 43 G C 0.254 175.157 174.900 0.006 0.000 3.352 43 G CA 0.087 45.192 45.100 0.007 0.000 0.863 43 G HN 1.722 nan 8.290 nan 0.000 0.529 44 G N -0.776 108.029 108.800 0.007 0.000 2.712 44 G HA2 0.349 4.309 3.960 -0.000 0.000 0.686 44 G HA3 0.349 4.309 3.960 -0.000 0.000 0.686 44 G C -0.819 174.083 174.900 0.003 0.000 1.181 44 G CA -0.158 44.946 45.100 0.007 0.000 0.762 44 G HN 1.576 nan 8.290 nan 0.000 0.641 45 L N 0.405 121.632 121.223 0.007 0.000 2.568 45 L HA 0.670 5.010 4.340 -0.000 0.000 0.257 45 L C 1.296 178.175 176.870 0.014 0.000 1.024 45 L CA -0.955 53.887 54.840 0.003 0.000 0.854 45 L CB 1.824 43.885 42.059 0.003 0.000 1.460 45 L HN 0.700 nan 8.230 nan 0.000 0.409 46 K N 0.273 120.677 120.400 0.006 0.000 2.032 46 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 46 K C 0.545 177.222 176.600 0.128 0.000 1.048 46 K CA 2.278 58.579 56.287 0.023 0.000 0.927 46 K CB 0.066 32.537 32.500 -0.048 0.000 0.712 46 K HN 0.685 nan 8.250 nan 0.000 0.441 47 D N -3.287 117.181 120.400 0.114 0.000 2.290 47 D HA 0.079 4.719 4.640 -0.000 0.000 0.091 47 D C -1.483 174.853 176.300 0.059 0.000 1.422 47 D CA 0.275 54.347 54.000 0.121 0.000 1.340 47 D CB -0.489 40.429 40.800 0.196 0.000 2.473 47 D HN 0.048 nan 8.370 nan 0.000 0.196 48 P HA 0.159 nan 4.420 nan 0.000 0.212 48 P C 0.924 178.255 177.300 0.053 0.000 1.171 48 P CA 0.444 63.583 63.100 0.065 0.000 0.892 48 P CB 1.180 32.901 31.700 0.035 0.000 0.769 49 R N -0.271 120.238 120.500 0.015 0.000 3.602 49 R HA -0.295 4.045 4.340 -0.000 0.000 0.534 49 R C 2.334 178.616 176.300 -0.030 0.000 0.243 49 R CA 3.083 59.173 56.100 -0.017 0.000 1.577 49 R CB -1.465 28.813 30.300 -0.038 0.000 0.837 49 R HN 0.356 nan 8.270 nan 0.000 0.592 50 R N 0.262 120.705 120.500 -0.095 0.000 2.075 50 R HA 0.053 4.393 4.340 -0.000 0.000 0.226 50 R C 0.841 177.114 176.300 -0.046 0.000 1.114 50 R CA 0.892 56.907 56.100 -0.143 0.000 0.972 50 R CB -0.275 29.830 30.300 -0.325 0.000 0.869 50 R HN 0.085 nan 8.270 nan 0.000 0.437 51 F N 2.210 122.157 119.950 -0.006 0.000 2.440 51 F HA 0.207 4.734 4.527 -0.000 0.000 0.323 51 F C 0.445 176.241 175.800 -0.006 0.000 1.192 51 F CA -0.082 57.915 58.000 -0.006 0.000 1.252 51 F CB 0.312 39.308 39.000 -0.006 0.000 1.214 51 F HN 0.130 nan 8.300 nan 0.000 0.578 52 E N -0.275 120.083 120.200 0.263 0.000 8.643 52 E HA 0.060 4.410 4.350 -0.000 0.000 0.478 52 E C 0.434 177.066 176.600 0.053 0.000 1.175 52 E CA 0.947 57.401 56.400 0.090 0.000 2.097 52 E CB -1.305 28.428 29.700 0.055 0.000 1.001 52 E HN 0.923 nan 8.360 nan 0.000 0.262 53 G N -0.352 108.458 108.800 0.017 0.000 2.799 53 G HA2 0.209 4.169 3.960 -0.000 0.000 0.200 53 G HA3 0.209 4.169 3.960 -0.000 0.000 0.200 53 G C 0.906 175.802 174.900 -0.006 0.000 1.206 53 G CA 0.911 46.015 45.100 0.007 0.000 0.827 53 G HN 1.896 nan 8.290 nan 0.000 0.511 54 G N -0.096 108.704 108.800 -0.001 0.000 2.135 54 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.183 54 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.183 54 G C 0.629 175.532 174.900 0.004 0.000 1.004 54 G CA 1.337 46.429 45.100 -0.013 0.000 0.677 54 G HN 0.798 nan 8.290 nan 0.000 0.512 55 R N -0.126 120.385 120.500 0.018 0.000 1.909 55 R HA 0.515 4.855 4.340 -0.000 0.000 0.173 55 R C 1.217 177.533 176.300 0.027 0.000 1.536 55 R CA 1.125 57.236 56.100 0.019 0.000 1.352 55 R CB 0.009 30.322 30.300 0.021 0.000 0.888 55 R HN 0.236 nan 8.270 nan 0.000 0.503 56 S N -0.687 115.034 115.700 0.035 0.000 3.029 56 S HA 0.065 4.535 4.470 -0.000 0.000 0.244 56 S C -0.171 174.455 174.600 0.043 0.000 0.814 56 S CA 0.356 58.578 58.200 0.037 0.000 1.148 56 S CB 0.857 64.071 63.200 0.024 0.000 1.253 56 S HN 0.744 nan 8.310 nan 0.000 0.555 57 T N 0.239 114.829 114.554 0.060 0.000 13.499 57 T HA -0.322 4.028 4.350 -0.000 0.000 0.419 57 T C 0.434 175.153 174.700 0.031 0.000 1.441 57 T CA 2.036 64.172 62.100 0.059 0.000 2.353 57 T CB -1.506 67.397 68.868 0.059 0.000 2.795 57 T HN 0.832 nan 8.240 nan 0.000 0.547 58 T N 0.663 115.230 114.554 0.020 0.000 3.874 58 T HA 0.350 4.700 4.350 -0.000 0.000 0.152 58 T C -0.154 174.548 174.700 0.003 0.000 0.489 58 T CA 0.233 62.339 62.100 0.010 0.000 0.891 58 T CB -0.644 68.227 68.868 0.005 0.000 1.383 58 T HN 0.929 nan 8.240 nan 0.000 0.523 59 L N 0.932 122.159 121.223 0.007 0.000 3.069 59 L HA 0.513 4.853 4.340 -0.000 0.000 0.271 59 L C 1.662 178.535 176.870 0.005 0.000 1.201 59 L CA 0.045 54.885 54.840 0.001 0.000 1.015 59 L CB -0.020 42.043 42.059 0.005 0.000 1.371 59 L HN 0.428 nan 8.230 nan 0.000 0.574 60 M N -0.064 119.540 119.600 0.007 0.000 2.349 60 M HA 0.052 4.532 4.480 -0.000 0.000 0.266 60 M C 0.338 176.640 176.300 0.003 0.000 1.076 60 M CA 0.418 55.721 55.300 0.007 0.000 1.126 60 M CB -0.355 32.250 32.600 0.008 0.000 1.392 60 M HN 0.234 nan 8.290 nan 0.000 0.440 61 R N 3.242 123.743 120.500 0.001 0.000 2.473 61 R HA 0.221 4.561 4.340 -0.000 0.000 0.315 61 R C -0.093 176.206 176.300 -0.002 0.000 0.972 61 R CA 0.134 56.233 56.100 -0.001 0.000 1.047 61 R CB -1.351 28.947 30.300 -0.003 0.000 0.932 61 R HN 0.383 nan 8.270 nan 0.000 0.411 62 L N 1.013 122.236 121.223 -0.001 0.000 2.464 62 L HA 0.486 4.826 4.340 -0.000 0.000 0.264 62 L C -1.418 175.450 176.870 -0.003 0.000 1.199 62 L CA -1.554 53.285 54.840 -0.001 0.000 0.818 62 L CB 0.163 42.221 42.059 -0.000 0.000 1.102 62 L HN 0.548 nan 8.230 nan 0.000 0.473 63 P HA 0.115 nan 4.420 nan 0.000 0.206 63 P C 0.179 177.477 177.300 -0.003 0.000 1.854 63 P CA -0.452 62.646 63.100 -0.004 0.000 0.969 63 P CB 0.619 32.316 31.700 -0.005 0.000 1.843 64 K N 1.801 122.200 120.400 -0.002 0.000 2.520 64 K HA -0.152 4.168 4.320 -0.000 0.000 0.197 64 K C 1.176 177.775 176.600 -0.001 0.000 1.044 64 K CA 0.511 56.797 56.287 -0.001 0.000 0.938 64 K CB -0.185 32.315 32.500 -0.001 0.000 0.767 64 K HN 0.184 nan 8.250 nan 0.000 0.481 65 R N 1.344 121.842 120.500 -0.003 0.000 2.808 65 R HA -0.010 4.330 4.340 -0.000 0.000 0.215 65 R C 0.202 176.501 176.300 -0.003 0.000 1.569 65 R CA 0.188 56.286 56.100 -0.003 0.000 1.396 65 R CB -0.896 29.401 30.300 -0.005 0.000 1.048 65 R HN 0.238 nan 8.270 nan 0.000 0.501 66 G N 0.885 109.684 108.800 -0.002 0.000 2.670 66 G HA2 0.037 3.997 3.960 -0.000 0.000 0.233 66 G HA3 0.037 3.997 3.960 -0.000 0.000 0.233 66 G C 0.024 174.923 174.900 -0.001 0.000 1.251 66 G CA 0.259 45.358 45.100 -0.001 0.000 0.849 66 G HN 0.649 nan 8.290 nan 0.000 0.588 67 M N 0.052 119.651 119.600 -0.001 0.000 3.997 67 M HA -0.135 4.345 4.480 -0.000 0.000 0.158 67 M C -0.484 175.815 176.300 -0.002 0.000 1.522 67 M CA 0.286 55.586 55.300 -0.001 0.000 1.081 67 M CB -0.951 31.650 32.600 0.001 0.000 1.342 67 M HN 0.569 nan 8.290 nan 0.000 0.252 68 Q N 3.210 123.008 119.800 -0.003 0.000 2.318 68 Q HA 0.649 4.989 4.340 -0.000 0.000 0.371 68 Q C 0.313 176.310 176.000 -0.006 0.000 0.896 68 Q CA 0.257 56.057 55.803 -0.005 0.000 1.134 68 Q CB 1.508 30.242 28.738 -0.006 0.000 1.329 68 Q HN 1.207 nan 8.270 nan 0.000 0.413 69 G N 0.508 109.305 108.800 -0.005 0.000 2.999 69 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.686 69 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.686 69 G C -0.484 174.413 174.900 -0.005 0.000 1.057 69 G CA -0.535 44.561 45.100 -0.006 0.000 0.784 69 G HN 0.241 nan 8.290 nan 0.000 0.575 70 Q N 0.139 119.937 119.800 -0.005 0.000 2.972 70 Q HA 0.685 5.025 4.340 -0.000 0.000 0.228 70 Q C 2.038 178.035 176.000 -0.005 0.000 1.152 70 Q CA 1.110 56.911 55.803 -0.004 0.000 0.505 70 Q CB 0.313 29.049 28.738 -0.003 0.000 5.275 70 Q HN 1.335 nan 8.270 nan 0.000 0.346 71 V N -0.710 119.201 119.914 -0.005 0.000 2.908 71 V HA 0.151 4.271 4.120 -0.000 0.000 0.240 71 V C -1.275 174.815 176.094 -0.006 0.000 1.117 71 V CA 0.239 62.536 62.300 -0.005 0.000 1.133 71 V CB -0.843 30.977 31.823 -0.004 0.000 0.857 71 V HN 0.707 nan 8.190 nan 0.000 0.478 72 P HA 0.340 nan 4.420 nan 0.000 0.233 72 P C 0.467 177.761 177.300 -0.011 0.000 1.167 72 P CA 1.352 64.447 63.100 -0.008 0.000 0.770 72 P CB -0.214 31.482 31.700 -0.007 0.000 0.837 73 G N 0.171 108.964 108.800 -0.010 0.000 2.343 73 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.562 73 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.562 73 G C -1.275 173.617 174.900 -0.013 0.000 1.269 73 G CA -0.679 44.414 45.100 -0.013 0.000 1.011 73 G HN 0.341 nan 8.290 nan 0.000 0.498 74 E N -0.508 119.682 120.200 -0.017 0.000 2.413 74 E HA 0.382 4.732 4.350 -0.000 0.000 0.263 74 E C -0.178 176.411 176.600 -0.018 0.000 1.015 74 E CA -0.466 55.924 56.400 -0.017 0.000 0.916 74 E CB 0.814 30.501 29.700 -0.021 0.000 0.947 74 E HN 0.394 nan 8.360 nan 0.000 0.440 75 I N 3.015 123.577 120.570 -0.013 0.000 2.517 75 I HA -0.027 4.143 4.170 -0.000 0.000 0.285 75 I C 0.771 176.877 176.117 -0.019 0.000 1.106 75 I CA 0.340 61.633 61.300 -0.012 0.000 1.402 75 I CB 0.462 38.460 38.000 -0.004 0.000 1.399 75 I HN 0.516 nan 8.210 nan 0.000 0.535 76 K N 8.218 128.603 120.400 -0.025 0.000 2.338 76 K HA 0.327 4.647 4.320 -0.000 0.000 0.290 76 K C -0.163 176.419 176.600 -0.029 0.000 1.069 76 K CA -0.339 55.924 56.287 -0.041 0.000 0.941 76 K CB 0.328 32.799 32.500 -0.048 0.000 1.023 76 K HN 0.758 nan 8.250 nan 0.000 0.477 77 R N 3.679 124.159 120.500 -0.034 0.000 2.774 77 R HA 0.491 4.831 4.340 -0.000 0.000 0.272 77 R C -2.714 173.574 176.300 -0.019 0.000 1.000 77 R CA -1.689 54.407 56.100 -0.007 0.000 0.906 77 R CB 0.754 31.064 30.300 0.017 0.000 1.227 77 R HN 0.348 nan 8.270 nan 0.000 0.468 78 P HA 0.041 nan 4.420 nan 0.000 0.262 78 P C -1.176 176.046 177.300 -0.130 0.000 1.199 78 P CA -0.016 63.096 63.100 0.021 0.000 0.763 78 P CB 0.419 32.108 31.700 -0.020 0.000 0.790 79 R N 2.695 123.140 120.500 -0.092 0.000 2.255 79 R HA 0.497 4.837 4.340 -0.000 0.000 0.326 79 R C -0.712 175.454 176.300 -0.223 0.000 0.986 79 R CA -0.807 55.227 56.100 -0.110 0.000 0.847 79 R CB 0.390 30.662 30.300 -0.046 0.000 1.111 79 R HN 0.269 nan 8.270 nan 0.000 0.452 80 Y N 1.464 121.769 120.300 0.008 0.000 2.320 80 Y HA 0.196 4.746 4.550 -0.000 0.000 0.324 80 Y C 0.316 176.191 175.900 -0.043 0.000 1.190 80 Y CA -0.475 57.596 58.100 -0.050 0.000 1.215 80 Y CB 1.770 40.193 38.460 -0.062 0.000 1.221 80 Y HN 0.608 nan 8.280 nan 0.000 0.486 81 Q N 1.894 121.743 119.800 0.081 0.000 2.327 81 Q HA 0.574 4.914 4.340 -0.000 0.000 0.270 81 Q C -0.200 175.816 176.000 0.027 0.000 1.022 81 Q CA -0.625 55.200 55.803 0.038 0.000 0.773 81 Q CB 1.406 30.148 28.738 0.006 0.000 1.251 81 Q HN 0.864 nan 8.270 nan 0.000 0.457 82 G N 1.326 110.141 108.800 0.026 0.000 2.683 82 G HA2 0.448 4.408 3.960 -0.000 0.000 0.260 82 G HA3 0.448 4.408 3.960 -0.000 0.000 0.260 82 G C -1.005 173.901 174.900 0.010 0.000 1.238 82 G CA 0.034 45.140 45.100 0.010 0.000 0.934 82 G HN 1.049 nan 8.290 nan 0.000 0.534 83 V N 0.141 120.061 119.914 0.010 0.000 2.850 83 V HA 0.225 4.345 4.120 -0.000 0.000 0.276 83 V C -0.758 175.352 176.094 0.027 0.000 1.467 83 V CA -0.953 61.361 62.300 0.023 0.000 0.926 83 V CB 0.774 32.615 31.823 0.030 0.000 1.131 83 V HN 0.911 nan 8.190 nan 0.000 0.453 84 N N 5.722 124.440 118.700 0.030 0.000 2.513 84 N HA 0.348 5.088 4.740 -0.000 0.000 0.268 84 N C 1.256 176.785 175.510 0.030 0.000 1.180 84 N CA -0.111 52.957 53.050 0.030 0.000 0.948 84 N CB 1.239 39.742 38.487 0.026 0.000 1.083 84 N HN 0.809 nan 8.380 nan 0.000 0.455 85 L N 0.592 121.832 121.223 0.029 0.000 2.749 85 L HA 0.027 4.367 4.340 -0.000 0.000 0.245 85 L C 1.663 178.534 176.870 0.001 0.000 1.156 85 L CA 0.847 55.695 54.840 0.014 0.000 0.890 85 L CB -0.400 41.672 42.059 0.022 0.000 1.036 85 L HN 0.559 nan 8.230 nan 0.000 0.441 86 K N 0.288 120.696 120.400 0.014 0.000 2.323 86 K HA -0.017 4.303 4.320 -0.000 0.000 0.197 86 K C 0.793 177.408 176.600 0.026 0.000 1.043 86 K CA 0.632 56.928 56.287 0.015 0.000 0.997 86 K CB 0.365 32.876 32.500 0.018 0.000 0.807 86 K HN 0.412 nan 8.250 nan 0.000 0.497 87 D N 0.353 120.776 120.400 0.039 0.000 2.379 87 D HA -0.013 4.627 4.640 -0.000 0.000 0.208 87 D C 1.303 177.667 176.300 0.106 0.000 1.065 87 D CA 0.145 54.190 54.000 0.075 0.000 0.848 87 D CB 0.570 41.419 40.800 0.082 0.000 0.949 87 D HN 0.116 nan 8.370 nan 0.000 0.509 88 L N 1.291 122.523 121.223 0.014 0.000 2.270 88 L HA 0.119 4.459 4.340 -0.000 0.000 0.210 88 L C 2.402 179.125 176.870 -0.245 0.000 1.104 88 L CA 0.594 55.342 54.840 -0.154 0.000 0.804 88 L CB -0.708 41.251 42.059 -0.167 0.000 0.937 88 L HN -0.077 nan 8.230 nan 0.000 0.450 89 A N -0.446 122.323 122.820 -0.085 0.000 2.131 89 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 89 A C 2.450 180.035 177.584 0.001 0.000 1.158 89 A CA 1.421 53.424 52.037 -0.057 0.000 0.665 89 A CB -0.652 18.339 19.000 -0.015 0.000 0.795 89 A HN 0.404 nan 8.150 nan 0.000 0.460 90 R N -0.494 120.066 120.500 0.099 0.000 2.097 90 R HA -0.131 4.209 4.340 -0.000 0.000 0.236 90 R C 0.447 176.922 176.300 0.292 0.000 1.135 90 R CA 1.799 58.041 56.100 0.236 0.000 0.934 90 R CB -0.334 30.200 30.300 0.390 0.000 0.846 90 R HN 0.550 nan 8.270 nan 0.000 0.431 91 F N -0.475 119.483 119.950 0.013 0.000 2.541 91 F HA 0.629 5.156 4.527 -0.000 0.000 0.331 91 F C -0.434 175.375 175.800 0.014 0.000 1.057 91 F CA -1.959 56.048 58.000 0.013 0.000 0.975 91 F CB 0.773 39.781 39.000 0.013 0.000 1.246 91 F HN -0.031 nan 8.300 nan 0.000 0.484 92 E N -0.450 119.809 120.200 0.099 0.000 2.339 92 E HA 0.664 5.014 4.350 -0.000 0.000 0.262 92 E C 0.197 176.823 176.600 0.045 0.000 0.934 92 E CA -0.229 56.170 56.400 -0.002 0.000 0.802 92 E CB 1.977 31.685 29.700 0.014 0.000 1.275 92 E HN 1.149 nan 8.360 nan 0.000 0.427 93 G N 1.717 110.522 108.800 0.008 0.000 2.846 93 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.225 93 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.225 93 G C -0.785 174.127 174.900 0.020 0.000 1.285 93 G CA -0.001 45.117 45.100 0.032 0.000 1.055 93 G HN 0.647 nan 8.290 nan 0.000 0.579 94 E N -0.001 120.232 120.200 0.056 0.000 2.210 94 E HA 0.548 4.898 4.350 -0.000 0.000 0.266 94 E C -0.249 176.412 176.600 0.103 0.000 0.883 94 E CA -0.599 55.832 56.400 0.052 0.000 0.761 94 E CB 1.933 31.663 29.700 0.050 0.000 1.156 94 E HN 1.202 nan 8.360 nan 0.000 0.412 95 V N 1.572 121.531 119.914 0.076 0.000 2.435 95 V HA 0.830 4.950 4.120 -0.000 0.000 0.290 95 V C -0.380 175.791 176.094 0.128 0.000 1.030 95 V CA -0.191 62.200 62.300 0.152 0.000 0.881 95 V CB 1.116 32.954 31.823 0.025 0.000 0.983 95 V HN 0.764 nan 8.190 nan 0.000 0.445 96 T N 2.364 117.006 114.554 0.147 0.000 2.843 96 T HA 0.702 5.052 4.350 -0.000 0.000 0.302 96 T C -3.166 171.595 174.700 0.101 0.000 1.232 96 T CA -1.913 60.248 62.100 0.101 0.000 1.009 96 T CB 1.796 70.705 68.868 0.069 0.000 1.254 96 T HN 0.530 nan 8.240 nan 0.000 0.504 97 P HA 0.160 nan 4.420 nan 0.000 0.272 97 P C 0.745 178.084 177.300 0.066 0.000 1.248 97 P CA 0.819 63.978 63.100 0.099 0.000 0.799 97 P CB 0.180 31.986 31.700 0.177 0.000 0.997 98 E N -1.416 118.814 120.200 0.049 0.000 5.006 98 E HA -0.332 4.018 4.350 -0.000 0.000 0.214 98 E C 0.805 177.417 176.600 0.021 0.000 0.970 98 E CA 1.777 58.196 56.400 0.031 0.000 1.705 98 E CB -2.223 27.495 29.700 0.029 0.000 1.789 98 E HN 0.312 nan 8.360 nan 0.000 0.384 99 L N -0.258 120.985 121.223 0.034 0.000 2.162 99 L HA 0.066 4.406 4.340 -0.000 0.000 0.205 99 L C 2.223 179.089 176.870 -0.006 0.000 1.086 99 L CA 1.036 55.888 54.840 0.021 0.000 0.778 99 L CB -0.091 42.007 42.059 0.065 0.000 0.928 99 L HN 0.325 nan 8.230 nan 0.000 0.446 100 L N -0.159 121.090 121.223 0.043 0.000 2.044 100 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 100 L C 2.858 179.726 176.870 -0.003 0.000 1.075 100 L CA 1.885 56.749 54.840 0.040 0.000 0.747 100 L CB -1.305 40.817 42.059 0.106 0.000 0.903 100 L HN 0.386 nan 8.230 nan 0.000 0.435 101 V N -1.235 118.684 119.914 0.007 0.000 2.392 101 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 101 V C 2.321 178.404 176.094 -0.019 0.000 1.059 101 V CA 1.478 63.777 62.300 -0.001 0.000 1.051 101 V CB -0.990 30.838 31.823 0.008 0.000 0.658 101 V HN 0.385 nan 8.190 nan 0.000 0.455 102 R N 0.902 121.385 120.500 -0.028 0.000 2.362 102 R HA 0.362 4.702 4.340 -0.000 0.000 0.204 102 R C 0.496 176.754 176.300 -0.070 0.000 1.088 102 R CA 0.590 56.666 56.100 -0.040 0.000 1.121 102 R CB -0.493 29.784 30.300 -0.038 0.000 0.954 102 R HN 0.789 nan 8.270 nan 0.000 0.478 103 A N -2.229 120.546 122.820 -0.076 0.000 3.005 103 A HA 0.495 4.815 4.320 -0.000 0.000 0.282 103 A C 0.885 178.432 177.584 -0.061 0.000 1.218 103 A CA -0.168 51.807 52.037 -0.103 0.000 0.703 103 A CB -0.175 18.703 19.000 -0.202 0.000 1.387 103 A HN 0.137 nan 8.150 nan 0.000 0.592 104 G N -0.694 108.071 108.800 -0.057 0.000 2.559 104 G HA2 0.325 4.285 3.960 -0.000 0.000 0.216 104 G HA3 0.325 4.285 3.960 -0.000 0.000 0.216 104 G C 0.450 175.349 174.900 -0.001 0.000 1.126 104 G CA 1.392 46.479 45.100 -0.022 0.000 0.778 104 G HN 1.069 nan 8.290 nan 0.000 0.543 105 L N -4.470 116.757 121.223 0.006 0.000 2.350 105 L HA 0.856 5.196 4.340 -0.000 0.000 0.260 105 L C 0.371 177.252 176.870 0.019 0.000 1.015 105 L CA -1.365 53.487 54.840 0.021 0.000 0.821 105 L CB 1.840 43.925 42.059 0.044 0.000 1.370 105 L HN 0.065 nan 8.230 nan 0.000 0.416 106 L N 0.829 122.061 121.223 0.016 0.000 3.765 106 L HA -0.262 4.078 4.340 -0.000 0.000 0.062 106 L C 0.067 176.942 176.870 0.008 0.000 4.304 106 L CA 2.581 57.428 54.840 0.011 0.000 0.651 106 L CB -1.061 41.006 42.059 0.013 0.000 3.497 106 L HN 1.227 nan 8.230 nan 0.000 0.963 107 K N 0.075 120.479 120.400 0.007 0.000 6.012 107 K HA -0.255 4.065 4.320 -0.000 0.000 0.567 107 K C 0.324 176.933 176.600 0.013 0.000 1.451 107 K CA 1.070 57.361 56.287 0.007 0.000 1.465 107 K CB -1.331 31.170 32.500 0.001 0.000 1.828 107 K HN 0.624 nan 8.250 nan 0.000 0.335 108 K N 0.288 120.703 120.400 0.024 0.000 3.290 108 K HA -0.260 4.060 4.320 -0.000 0.000 0.309 108 K C 1.513 178.149 176.600 0.060 0.000 1.207 108 K CA 1.838 58.152 56.287 0.045 0.000 0.939 108 K CB -1.829 30.687 32.500 0.027 0.000 1.230 108 K HN 0.906 nan 8.250 nan 0.000 0.428 109 G N -0.642 108.180 108.800 0.036 0.000 2.615 109 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.213 109 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.213 109 G C 0.253 175.205 174.900 0.087 0.000 1.135 109 G CA 0.787 45.907 45.100 0.033 0.000 0.772 109 G HN 0.409 nan 8.290 nan 0.000 0.542 110 Y N -1.648 118.585 120.300 -0.112 0.000 2.498 110 Y HA -0.269 4.281 4.550 -0.000 0.000 0.167 110 Y C 0.785 176.513 175.900 -0.286 0.000 1.693 110 Y CA -0.295 57.707 58.100 -0.164 0.000 1.425 110 Y CB -0.457 37.899 38.460 -0.174 0.000 2.070 110 Y HN 0.429 nan 8.280 nan 0.000 0.253 111 R N 0.864 120.924 120.500 -0.733 0.000 3.868 111 R HA -0.102 4.238 4.340 -0.000 0.000 0.119 111 R C -0.263 175.622 176.300 -0.692 0.000 0.538 111 R CA 0.854 56.333 56.100 -1.034 0.000 0.781 111 R CB -0.367 29.319 30.300 -1.022 0.000 1.123 111 R HN 0.454 nan 8.270 nan 0.000 0.240 112 L N 3.511 124.156 121.223 -0.963 0.000 2.307 112 L HA 0.366 4.706 4.340 -0.000 0.000 0.282 112 L C -0.280 176.528 176.870 -0.103 0.000 1.051 112 L CA -0.171 54.497 54.840 -0.287 0.000 0.804 112 L CB 1.380 43.373 42.059 -0.111 0.000 1.197 112 L HN 0.605 nan 8.230 nan 0.000 0.431 113 K N 5.599 125.959 120.400 -0.067 0.000 2.559 113 K HA 0.363 4.683 4.320 -0.000 0.000 0.249 113 K C -0.920 175.603 176.600 -0.127 0.000 0.958 113 K CA -0.667 55.542 56.287 -0.129 0.000 0.901 113 K CB 1.427 33.873 32.500 -0.090 0.000 1.124 113 K HN 0.583 nan 8.250 nan 0.000 0.437 114 I N 6.587 127.022 120.570 -0.225 0.000 2.396 114 I HA 0.475 4.645 4.170 -0.000 0.000 0.292 114 I C -0.978 175.139 176.117 -0.001 0.000 0.999 114 I CA -0.008 61.237 61.300 -0.091 0.000 1.310 114 I CB 0.542 38.504 38.000 -0.064 0.000 1.404 114 I HN 0.771 nan 8.210 nan 0.000 0.496 115 L N 4.715 125.963 121.223 0.042 0.000 2.983 115 L HA 0.920 5.260 4.340 -0.000 0.000 0.298 115 L C 0.039 176.935 176.870 0.044 0.000 0.892 115 L CA -0.535 54.342 54.840 0.062 0.000 1.067 115 L CB 0.545 42.624 42.059 0.034 0.000 1.649 115 L HN 1.172 nan 8.230 nan 0.000 0.349 116 G N 0.138 108.959 108.800 0.035 0.000 2.481 116 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.230 116 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.230 116 G C -0.688 174.225 174.900 0.022 0.000 1.210 116 G CA 0.245 45.360 45.100 0.025 0.000 0.936 116 G HN 1.066 nan 8.290 nan 0.000 0.583 117 E N -0.121 120.090 120.200 0.019 0.000 2.405 117 E HA 0.600 4.950 4.350 -0.000 0.000 0.249 117 E C 0.354 176.962 176.600 0.013 0.000 1.028 117 E CA -0.400 56.008 56.400 0.014 0.000 0.897 117 E CB 1.248 30.955 29.700 0.012 0.000 1.262 117 E HN 2.352 nan 8.360 nan 0.000 0.442 118 G N 0.738 109.544 108.800 0.009 0.000 2.777 118 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 118 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 118 G C -0.903 173.998 174.900 0.002 0.000 1.177 118 G CA -0.840 44.264 45.100 0.006 0.000 0.775 118 G HN 0.284 nan 8.290 nan 0.000 0.613 119 E N 0.302 120.500 120.200 -0.003 0.000 2.338 119 E HA 0.539 4.889 4.350 -0.000 0.000 0.272 119 E C 1.023 177.614 176.600 -0.014 0.000 1.029 119 E CA 0.389 56.785 56.400 -0.008 0.000 0.872 119 E CB 1.409 31.104 29.700 -0.009 0.000 1.015 119 E HN 1.212 nan 8.360 nan 0.000 0.417 120 A N 3.541 126.351 122.820 -0.017 0.000 2.407 120 A HA 0.160 4.480 4.320 -0.000 0.000 0.248 120 A C 0.140 177.703 177.584 -0.034 0.000 1.082 120 A CA -0.084 51.938 52.037 -0.025 0.000 0.785 120 A CB 0.272 19.258 19.000 -0.023 0.000 1.020 120 A HN 0.445 nan 8.150 nan 0.000 0.489 121 K N 2.447 122.818 120.400 -0.049 0.000 2.316 121 K HA 0.334 4.654 4.320 -0.000 0.000 0.267 121 K C -2.653 173.917 176.600 -0.051 0.000 1.025 121 K CA -1.749 54.507 56.287 -0.052 0.000 0.896 121 K CB 1.169 33.626 32.500 -0.073 0.000 1.124 121 K HN 0.337 nan 8.250 nan 0.000 0.451 122 P HA -0.151 nan 4.420 nan 0.000 0.227 122 P C -1.489 175.789 177.300 -0.036 0.000 1.036 122 P CA 0.577 63.655 63.100 -0.035 0.000 1.080 122 P CB -0.122 31.561 31.700 -0.028 0.000 1.046 123 L N -0.243 120.956 121.223 -0.039 0.000 2.643 123 L HA 0.474 4.814 4.340 -0.000 0.000 0.256 123 L C -0.670 176.185 176.870 -0.024 0.000 0.931 123 L CA -1.232 53.587 54.840 -0.035 0.000 0.895 123 L CB 1.439 43.465 42.059 -0.054 0.000 1.430 123 L HN -0.186 nan 8.230 nan 0.000 0.419 124 K N 1.906 122.301 120.400 -0.009 0.000 2.412 124 K HA 0.535 4.855 4.320 -0.000 0.000 0.284 124 K C -0.503 176.117 176.600 0.033 0.000 1.046 124 K CA -0.152 56.140 56.287 0.009 0.000 0.999 124 K CB 0.695 33.202 32.500 0.012 0.000 0.941 124 K HN 0.862 nan 8.250 nan 0.000 0.474 125 V N 2.390 122.349 119.914 0.074 0.000 2.555 125 V HA 0.549 4.669 4.120 -0.000 0.000 0.302 125 V C -0.836 175.380 176.094 0.203 0.000 1.038 125 V CA -0.801 61.575 62.300 0.126 0.000 0.887 125 V CB 1.887 33.807 31.823 0.162 0.000 0.991 125 V HN 0.405 nan 8.190 nan 0.000 0.434 126 V N 5.616 125.614 119.914 0.140 0.000 2.357 126 V HA 0.909 5.029 4.120 -0.000 0.000 0.284 126 V C 0.609 176.732 176.094 0.048 0.000 1.018 126 V CA 0.546 62.915 62.300 0.114 0.000 0.841 126 V CB 0.602 32.453 31.823 0.048 0.000 0.991 126 V HN 1.436 nan 8.190 nan 0.000 0.437 127 A N 3.135 125.939 122.820 -0.026 0.000 2.475 127 A HA 0.719 5.039 4.320 -0.000 0.000 0.281 127 A C 0.246 177.794 177.584 -0.059 0.000 1.263 127 A CA -0.491 51.475 52.037 -0.119 0.000 0.776 127 A CB 1.170 19.780 19.000 -0.649 0.000 1.347 127 A HN 0.875 nan 8.150 nan 0.000 0.443 128 H N -0.648 118.314 119.070 -0.180 0.000 2.755 128 H HA 0.541 5.097 4.556 -0.000 0.000 0.273 128 H C 0.226 175.501 175.328 -0.088 0.000 1.055 128 H CA 0.611 56.634 56.048 -0.042 0.000 1.191 128 H CB 0.732 30.543 29.762 0.082 0.000 1.536 128 H HN 0.839 nan 8.280 nan 0.000 0.529 129 A N 0.866 123.585 122.820 -0.168 0.000 2.590 129 A HA 0.523 4.843 4.320 -0.000 0.000 0.294 129 A C -2.122 175.177 177.584 -0.475 0.000 1.046 129 A CA -0.632 51.267 52.037 -0.229 0.000 0.684 129 A CB 0.983 19.799 19.000 -0.306 0.000 1.279 129 A HN 0.095 nan 8.150 nan 0.000 0.415 130 F N 0.766 120.696 119.950 -0.035 0.000 2.588 130 F HA 0.602 5.129 4.527 -0.000 0.000 0.310 130 F C 0.829 176.606 175.800 -0.039 0.000 1.082 130 F CA -0.179 57.806 58.000 -0.025 0.000 0.929 130 F CB 2.517 41.508 39.000 -0.015 0.000 1.254 130 F HN 0.666 nan 8.300 nan 0.000 0.455 131 S N 1.499 117.293 115.700 0.157 0.000 2.545 131 S HA 0.262 4.732 4.470 -0.000 0.000 0.275 131 S C 0.859 175.507 174.600 0.079 0.000 1.299 131 S CA -0.769 57.475 58.200 0.075 0.000 1.048 131 S CB 1.264 64.490 63.200 0.044 0.000 0.938 131 S HN 0.767 nan 8.310 nan 0.000 0.496 132 K N 1.827 122.253 120.400 0.044 0.000 2.144 132 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 132 K C 2.323 178.932 176.600 0.015 0.000 1.047 132 K CA 1.754 58.055 56.287 0.023 0.000 0.927 132 K CB -0.515 31.991 32.500 0.009 0.000 0.716 132 K HN 0.666 nan 8.250 nan 0.000 0.454 133 S N 0.549 116.262 115.700 0.021 0.000 2.345 133 S HA -0.120 4.350 4.470 -0.000 0.000 0.220 133 S C 2.088 176.699 174.600 0.019 0.000 1.031 133 S CA 1.213 59.422 58.200 0.015 0.000 0.996 133 S CB -0.217 62.993 63.200 0.016 0.000 0.882 133 S HN 0.395 nan 8.310 nan 0.000 0.445 134 A N 1.535 124.384 122.820 0.048 0.000 2.125 134 A HA 0.083 4.403 4.320 -0.000 0.000 0.219 134 A C 2.112 179.713 177.584 0.029 0.000 1.156 134 A CA 0.928 53.005 52.037 0.067 0.000 0.671 134 A CB -0.614 18.469 19.000 0.138 0.000 0.794 134 A HN 0.561 nan 8.150 nan 0.000 0.459 135 L N -0.398 120.821 121.223 -0.006 0.000 2.109 135 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 135 L C 2.225 179.035 176.870 -0.099 0.000 1.086 135 L CA 1.796 56.564 54.840 -0.121 0.000 0.760 135 L CB -0.824 41.176 42.059 -0.099 0.000 0.910 135 L HN 0.423 nan 8.230 nan 0.000 0.437 136 E N 0.332 120.501 120.200 -0.051 0.000 2.006 136 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 136 E C 2.002 178.578 176.600 -0.039 0.000 0.993 136 E CA 0.906 57.281 56.400 -0.043 0.000 0.808 136 E CB -0.288 29.397 29.700 -0.026 0.000 0.764 136 E HN 0.436 nan 8.360 nan 0.000 0.449 137 K N 0.503 120.888 120.400 -0.024 0.000 2.173 137 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 137 K C 2.155 178.738 176.600 -0.030 0.000 1.046 137 K CA 0.933 57.209 56.287 -0.020 0.000 0.929 137 K CB -0.185 32.312 32.500 -0.006 0.000 0.720 137 K HN 0.000 nan 8.250 nan 0.000 0.453 138 L N 1.452 122.649 121.223 -0.044 0.000 2.307 138 L HA -0.035 4.305 4.340 -0.000 0.000 0.211 138 L C 2.220 179.042 176.870 -0.081 0.000 1.099 138 L CA 1.327 56.130 54.840 -0.061 0.000 0.816 138 L CB -0.238 41.773 42.059 -0.080 0.000 0.952 138 L HN -0.006 nan 8.230 nan 0.000 0.455 139 K N 0.668 121.015 120.400 -0.089 0.000 2.089 139 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 139 K C 1.165 177.729 176.600 -0.061 0.000 1.048 139 K CA 1.435 57.672 56.287 -0.084 0.000 0.926 139 K CB -0.348 32.108 32.500 -0.073 0.000 0.714 139 K HN 0.368 nan 8.250 nan 0.000 0.448 140 A N 0.998 123.789 122.820 -0.048 0.000 2.863 140 A HA 0.386 4.706 4.320 -0.000 0.000 0.246 140 A C -0.195 177.367 177.584 -0.037 0.000 1.772 140 A CA 0.607 52.621 52.037 -0.037 0.000 1.456 140 A CB -1.322 17.660 19.000 -0.029 0.000 0.930 140 A HN 0.648 nan 8.150 nan 0.000 0.630 141 A N -1.821 120.973 122.820 -0.043 0.000 2.427 141 A HA 0.468 4.788 4.320 -0.000 0.000 0.680 141 A C 0.690 178.247 177.584 -0.046 0.000 0.175 141 A CA 0.376 52.389 52.037 -0.040 0.000 0.091 141 A CB -1.198 17.783 19.000 -0.031 0.000 3.937 141 A HN 2.612 nan 8.150 nan 0.000 0.543 142 G N 0.264 109.034 108.800 -0.051 0.000 2.498 142 G HA2 0.937 4.897 3.960 -0.000 0.000 0.181 142 G HA3 0.937 4.897 3.960 -0.000 0.000 0.181 142 G C 0.300 175.165 174.900 -0.058 0.000 1.169 142 G CA 0.891 45.959 45.100 -0.053 0.000 0.992 142 G HN 2.665 nan 8.290 nan 0.000 0.490 143 G N -1.101 107.656 108.800 -0.072 0.000 2.704 143 G HA2 0.555 4.515 3.960 -0.000 0.000 0.293 143 G HA3 0.555 4.515 3.960 -0.000 0.000 0.293 143 G C -0.997 173.816 174.900 -0.145 0.000 1.421 143 G CA 0.162 45.221 45.100 -0.069 0.000 0.870 143 G HN 0.582 nan 8.290 nan 0.000 0.492 144 E N 0.478 120.599 120.200 -0.132 0.000 2.989 144 E HA 0.254 4.604 4.350 -0.000 0.000 0.207 144 E C -2.158 174.463 176.600 0.035 0.000 0.989 144 E CA -1.442 54.831 56.400 -0.210 0.000 1.186 144 E CB 0.607 30.172 29.700 -0.226 0.000 1.141 144 E HN 0.161 nan 8.360 nan 0.000 0.454 145 P HA -0.039 nan 4.420 nan 0.000 0.263 145 P C -0.159 177.267 177.300 0.211 0.000 1.247 145 P CA 0.239 63.414 63.100 0.124 0.000 0.876 145 P CB 1.177 32.932 31.700 0.092 0.000 0.928 146 V N 5.696 125.707 119.914 0.162 0.000 6.942 146 V HA 0.172 4.292 4.120 -0.000 0.000 0.217 146 V C 1.607 177.724 176.094 0.038 0.000 1.638 146 V CA 0.256 62.655 62.300 0.165 0.000 0.756 146 V CB -0.347 31.595 31.823 0.200 0.000 1.773 146 V HN 0.428 nan 8.190 nan 0.000 0.336 147 L N 0.400 121.648 121.223 0.041 0.000 3.510 147 L HA -0.325 4.015 4.340 -0.000 0.000 0.067 147 L C 0.778 177.624 176.870 -0.039 0.000 4.234 147 L CA 2.727 57.574 54.840 0.012 0.000 0.849 147 L CB -1.578 40.485 42.059 0.007 0.000 3.415 147 L HN 0.761 nan 8.230 nan 0.000 0.648 148 L N -2.291 118.884 121.223 -0.081 0.000 1.697 148 L HA -0.285 4.055 4.340 -0.000 0.000 0.351 148 L C 0.340 177.148 176.870 -0.103 0.000 1.100 148 L CA 1.007 55.754 54.840 -0.154 0.000 1.229 148 L CB -0.748 41.080 42.059 -0.385 0.000 0.585 148 L HN 0.831 nan 8.230 nan 0.000 0.258 149 E N -1.221 118.909 120.200 -0.117 0.000 7.524 149 E HA 0.133 4.483 4.350 -0.000 0.000 0.404 149 E C -0.528 176.056 176.600 -0.026 0.000 0.526 149 E CA 1.105 57.471 56.400 -0.056 0.000 0.977 149 E CB -0.855 28.834 29.700 -0.018 0.000 0.947 149 E HN 1.200 nan 8.360 nan 0.000 0.263 150 A N 0.000 122.811 122.820 -0.016 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 150 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486