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 2wh4_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 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 L N 1.106 122.329 121.223 -0.000 0.000 2.479 6 L HA 0.572 4.912 4.340 0.000 0.000 0.248 6 L C 1.785 178.655 176.870 -0.000 0.000 1.205 6 L CA -0.824 54.016 54.840 -0.000 0.000 0.817 6 L CB 0.732 42.791 42.059 -0.000 0.000 1.162 6 L HN 0.199 nan 8.230 nan 0.000 0.486 7 R N -0.390 120.110 120.500 -0.000 0.000 2.088 7 R HA -0.006 4.334 4.340 0.000 0.000 0.232 7 R C -1.382 174.917 176.300 -0.000 0.000 1.136 7 R CA 0.625 56.725 56.100 -0.000 0.000 0.926 7 R CB -2.375 27.924 30.300 -0.000 0.000 0.837 7 R HN 0.536 nan 8.270 nan 0.000 0.429 8 P HA -0.063 nan 4.420 nan 0.000 0.257 8 P C -0.610 176.690 177.300 0.000 0.000 1.162 8 P CA 0.975 64.075 63.100 -0.000 0.000 0.762 8 P CB 0.061 31.762 31.700 0.000 0.000 0.753 9 N N 2.610 121.310 118.700 0.000 0.000 2.929 9 N HA -0.085 4.655 4.740 0.000 0.000 0.246 9 N C -1.684 173.827 175.510 0.000 0.000 1.111 9 N CA 0.624 53.674 53.050 0.000 0.000 0.679 9 N CB -0.995 37.492 38.487 0.000 0.000 1.008 9 N HN 0.326 nan 8.380 nan 0.000 0.559 10 P HA 0.274 nan 4.420 nan 0.000 0.286 10 P C 0.845 178.145 177.300 0.000 0.000 1.269 10 P CA 0.450 63.550 63.100 -0.000 0.000 0.908 10 P CB 0.192 31.892 31.700 -0.000 0.000 1.395 11 G N 1.804 110.604 108.800 0.000 0.000 2.552 11 G HA2 0.114 4.074 3.960 0.000 0.000 0.228 11 G HA3 0.114 4.074 3.960 0.000 0.000 0.228 11 G C 0.503 175.403 174.900 0.000 0.000 1.150 11 G CA 0.263 45.363 45.100 0.000 0.000 0.857 11 G HN 0.488 nan 8.290 nan 0.000 0.512 12 A N 1.665 124.486 122.820 0.000 0.000 2.609 12 A HA 0.107 4.427 4.320 0.000 0.000 0.232 12 A C 1.128 178.713 177.584 0.001 0.000 1.041 12 A CA 0.699 52.736 52.037 0.000 0.000 0.753 12 A CB -0.118 18.883 19.000 0.001 0.000 0.966 12 A HN 1.114 nan 8.150 nan 0.000 0.510 13 N N 1.529 120.229 118.700 0.001 0.000 2.605 13 N HA 0.233 4.973 4.740 0.000 0.000 0.258 13 N C -0.646 174.865 175.510 0.001 0.000 1.156 13 N CA -0.439 52.611 53.050 0.001 0.000 1.008 13 N CB 0.050 38.538 38.487 0.001 0.000 1.354 13 N HN 0.590 nan 8.380 nan 0.000 0.509 14 K N 1.514 121.915 120.400 0.002 0.000 4.489 14 K HA -0.242 4.078 4.320 0.000 0.000 0.276 14 K C -0.144 176.457 176.600 0.002 0.000 0.763 14 K CA 0.570 56.858 56.287 0.002 0.000 0.735 14 K CB -0.545 31.956 32.500 0.002 0.000 1.902 14 K HN 0.758 nan 8.250 nan 0.000 0.411 15 R N -0.719 119.782 120.500 0.002 0.000 2.605 15 R HA -0.022 4.318 4.340 0.000 0.000 0.053 15 R C 0.684 176.985 176.300 0.002 0.000 0.504 15 R CA -0.265 55.836 56.100 0.002 0.000 0.747 15 R CB -0.082 30.219 30.300 0.002 0.000 0.848 15 R HN 0.157 nan 8.270 nan 0.000 0.598 16 R N 1.620 122.121 120.500 0.002 0.000 2.194 16 R HA 0.232 4.572 4.340 0.000 0.000 0.194 16 R C -0.439 175.862 176.300 0.001 0.000 0.985 16 R CA 0.666 56.767 56.100 0.001 0.000 1.104 16 R CB 0.368 30.669 30.300 0.001 0.000 1.092 16 R HN 0.055 nan 8.270 nan 0.000 0.555 17 K N 2.348 122.749 120.400 0.001 0.000 5.002 17 K HA -0.176 4.144 4.320 0.000 0.000 0.357 17 K C 0.155 176.756 176.600 0.001 0.000 0.735 17 K CA 0.303 56.591 56.287 0.001 0.000 0.918 17 K CB -0.198 32.303 32.500 0.002 0.000 2.011 17 K HN 0.150 nan 8.250 nan 0.000 0.337 18 R N 1.554 122.054 120.500 -0.000 0.000 2.514 18 R HA -0.058 4.282 4.340 0.000 0.000 0.216 18 R C 0.440 176.739 176.300 -0.002 0.000 1.295 18 R CA 0.480 56.580 56.100 -0.001 0.000 1.246 18 R CB -0.547 29.752 30.300 -0.001 0.000 1.057 18 R HN 0.408 nan 8.270 nan 0.000 0.490 19 V N -0.488 119.426 119.914 -0.001 0.000 2.358 19 V HA 0.118 4.238 4.120 0.000 0.000 0.234 19 V C 0.999 177.090 176.094 -0.005 0.000 1.239 19 V CA -0.301 61.997 62.300 -0.002 0.000 1.343 19 V CB -0.673 31.150 31.823 -0.000 0.000 1.377 19 V HN 0.162 nan 8.190 nan 0.000 0.487 20 G N 4.670 113.466 108.800 -0.007 0.000 2.599 20 G HA2 0.493 4.453 3.960 0.000 0.000 0.264 20 G HA3 0.493 4.453 3.960 0.000 0.000 0.264 20 G C 0.136 175.027 174.900 -0.016 0.000 1.200 20 G CA -1.054 44.040 45.100 -0.010 0.000 0.896 20 G HN 1.014 nan 8.290 nan 0.000 0.536 21 R N -0.041 120.446 120.500 -0.022 0.000 2.343 21 R HA 0.581 4.921 4.340 0.000 0.000 0.320 21 R C -0.142 176.133 176.300 -0.043 0.000 0.956 21 R CA -0.704 55.376 56.100 -0.033 0.000 0.836 21 R CB 1.467 31.745 30.300 -0.037 0.000 1.151 21 R HN 0.528 nan 8.270 nan 0.000 0.450 22 G N 3.186 111.958 108.800 -0.046 0.000 2.335 22 G HA2 0.420 4.380 3.960 0.000 0.000 0.314 22 G HA3 0.420 4.380 3.960 0.000 0.000 0.314 22 G C -2.083 172.777 174.900 -0.067 0.000 1.129 22 G CA -1.532 43.538 45.100 -0.049 0.000 0.912 22 G HN 0.511 nan 8.290 nan 0.000 0.443 23 P HA 0.212 nan 4.420 nan 0.000 0.266 23 P C 0.711 177.970 177.300 -0.069 0.000 1.381 23 P CA -0.043 63.007 63.100 -0.083 0.000 0.940 23 P CB 1.244 32.887 31.700 -0.095 0.000 1.435 24 G N 0.346 109.113 108.800 -0.055 0.000 2.655 24 G HA2 0.407 4.367 3.960 0.000 0.000 0.334 24 G HA3 0.407 4.367 3.960 0.000 0.000 0.334 24 G C 0.471 175.348 174.900 -0.039 0.000 1.099 24 G CA -0.073 45.002 45.100 -0.042 0.000 1.075 24 G HN 0.140 nan 8.290 nan 0.000 0.463 25 S N 0.685 116.358 115.700 -0.044 0.000 3.640 25 S HA 0.494 4.964 4.470 0.000 0.000 0.246 25 S C 1.427 176.023 174.600 -0.007 0.000 1.133 25 S CA 0.954 59.134 58.200 -0.034 0.000 0.882 25 S CB 0.447 63.606 63.200 -0.068 0.000 1.015 25 S HN 1.892 nan 8.310 nan 0.000 0.469 26 G N 0.922 109.717 108.800 -0.008 0.000 2.227 26 G HA2 0.123 4.083 3.960 0.000 0.000 0.168 26 G HA3 0.123 4.083 3.960 0.000 0.000 0.168 26 G C -0.207 174.747 174.900 0.091 0.000 1.006 26 G CA 0.307 45.426 45.100 0.032 0.000 0.684 26 G HN 1.533 nan 8.290 nan 0.000 0.489 27 H N -1.802 117.264 119.070 -0.006 0.000 3.139 27 H HA 0.600 5.156 4.556 0.000 0.000 0.325 27 H C 0.738 176.062 175.328 -0.007 0.000 1.146 27 H CA 1.441 57.486 56.048 -0.005 0.000 1.351 27 H CB 1.100 30.860 29.762 -0.004 0.000 2.005 27 H HN 1.698 nan 8.280 nan 0.000 0.517 28 G N 3.484 111.887 108.800 -0.663 0.000 4.244 28 G HA2 -0.181 3.779 3.960 0.000 0.000 0.222 28 G HA3 -0.181 3.779 3.960 0.000 0.000 0.222 28 G C -0.729 174.047 174.900 -0.207 0.000 1.665 28 G CA 0.037 44.801 45.100 -0.560 0.000 1.315 28 G HN 0.695 nan 8.290 nan 0.000 0.637 29 K N 2.002 122.289 120.400 -0.189 0.000 2.895 29 K HA 0.619 4.939 4.320 0.000 0.000 0.191 29 K C -0.117 176.427 176.600 -0.094 0.000 1.117 29 K CA 0.139 56.359 56.287 -0.112 0.000 0.988 29 K CB 1.293 33.724 32.500 -0.114 0.000 1.181 29 K HN 0.511 nan 8.250 nan 0.000 0.598 30 T N -0.455 114.060 114.554 -0.065 0.000 2.867 30 T HA 0.586 4.936 4.350 0.000 0.000 0.286 30 T C 1.381 176.064 174.700 -0.029 0.000 1.022 30 T CA -0.125 61.950 62.100 -0.042 0.000 0.933 30 T CB 1.014 69.871 68.868 -0.018 0.000 1.280 30 T HN 0.430 nan 8.240 nan 0.000 0.566 31 A N 0.923 123.732 122.820 -0.018 0.000 4.346 31 A HA -0.393 3.927 4.320 0.000 0.000 0.347 31 A C 2.320 179.895 177.584 -0.016 0.000 1.963 31 A CA 4.441 56.471 52.037 -0.012 0.000 0.814 31 A CB -2.703 16.294 19.000 -0.004 0.000 1.285 31 A HN 1.442 nan 8.150 nan 0.000 0.412 32 T N -1.849 112.697 114.554 -0.013 0.000 2.685 32 T HA -0.116 4.234 4.350 0.000 0.000 0.268 32 T C 0.894 175.578 174.700 -0.027 0.000 1.034 32 T CA 2.690 64.783 62.100 -0.012 0.000 1.149 32 T CB -0.349 68.516 68.868 -0.005 0.000 0.860 32 T HN 2.135 nan 8.240 nan 0.000 0.449 33 R N 0.211 120.686 120.500 -0.042 0.000 1.234 33 R HA 0.100 4.440 4.340 0.000 0.000 0.419 33 R C 0.469 176.707 176.300 -0.102 0.000 1.334 33 R CA 0.907 56.967 56.100 -0.067 0.000 1.106 33 R CB -1.519 28.747 30.300 -0.057 0.000 3.296 33 R HN 1.657 nan 8.270 nan 0.000 0.499 34 G N 3.233 111.945 108.800 -0.148 0.000 2.915 34 G HA2 -0.343 3.617 3.960 0.000 0.000 0.291 34 G HA3 -0.343 3.617 3.960 0.000 0.000 0.291 34 G C -0.546 174.222 174.900 -0.220 0.000 1.445 34 G CA 0.427 45.359 45.100 -0.279 0.000 0.938 34 G HN 1.828 nan 8.290 nan 0.000 0.556 35 H N 0.006 119.071 119.070 -0.008 0.000 3.412 35 H HA 0.584 5.140 4.556 0.000 0.000 0.240 35 H C 0.695 176.021 175.328 -0.003 0.000 1.213 35 H CA 0.780 56.826 56.048 -0.004 0.000 1.497 35 H CB 0.100 29.860 29.762 -0.003 0.000 1.619 35 H HN 0.750 nan 8.280 nan 0.000 0.508 36 K N 1.302 121.763 120.400 0.101 0.000 2.089 36 K HA 0.478 4.798 4.320 0.000 0.000 0.314 36 K C 1.151 177.778 176.600 0.046 0.000 0.972 36 K CA -0.620 55.711 56.287 0.074 0.000 0.664 36 K CB 0.219 32.742 32.500 0.039 0.000 3.511 36 K HN 0.512 nan 8.250 nan 0.000 1.238 37 G N 1.304 110.120 108.800 0.027 0.000 2.284 37 G HA2 -0.318 3.642 3.960 0.000 0.000 0.247 37 G HA3 -0.318 3.642 3.960 0.000 0.000 0.247 37 G C 0.350 175.260 174.900 0.018 0.000 1.012 37 G CA 1.176 46.288 45.100 0.020 0.000 0.618 37 G HN 0.543 nan 8.290 nan 0.000 0.521 38 Q N -0.403 119.410 119.800 0.021 0.000 2.796 38 Q HA 0.821 5.161 4.340 0.000 0.000 0.178 38 Q C -0.485 175.525 176.000 0.016 0.000 1.063 38 Q CA -0.808 55.006 55.803 0.017 0.000 0.848 38 Q CB 0.705 29.453 28.738 0.018 0.000 3.016 38 Q HN 0.193 nan 8.270 nan 0.000 0.413 39 K N -0.478 119.931 120.400 0.014 0.000 2.426 39 K HA 0.507 4.827 4.320 0.000 0.000 0.254 39 K C -1.381 175.228 176.600 0.015 0.000 0.936 39 K CA -0.385 55.910 56.287 0.013 0.000 0.801 39 K CB 2.017 34.523 32.500 0.011 0.000 1.139 39 K HN 0.643 nan 8.250 nan 0.000 0.424 40 S N 1.904 117.613 115.700 0.016 0.000 3.136 40 S HA -0.046 4.424 4.470 0.000 0.000 0.225 40 S C -1.199 173.413 174.600 0.021 0.000 1.391 40 S CA -0.401 57.809 58.200 0.017 0.000 0.799 40 S CB -0.370 62.840 63.200 0.017 0.000 0.980 40 S HN 0.523 nan 8.310 nan 0.000 0.808 41 R N 1.090 121.602 120.500 0.021 0.000 2.576 41 R HA 0.699 5.039 4.340 0.000 0.000 0.283 41 R C 0.319 176.630 176.300 0.018 0.000 1.493 41 R CA -0.192 55.923 56.100 0.025 0.000 1.170 41 R CB 0.192 30.511 30.300 0.032 0.000 1.189 41 R HN 0.286 nan 8.270 nan 0.000 0.542 42 S N -1.450 114.259 115.700 0.016 0.000 2.302 42 S HA 0.123 4.593 4.470 0.000 0.000 0.258 42 S C 1.055 175.660 174.600 0.009 0.000 0.957 42 S CA 0.172 58.378 58.200 0.010 0.000 1.330 42 S CB 0.733 63.938 63.200 0.009 0.000 0.982 42 S HN 0.497 nan 8.310 nan 0.000 0.459 43 G N 0.618 109.425 108.800 0.011 0.000 2.535 43 G HA2 0.591 4.551 3.960 0.000 0.000 0.191 43 G HA3 0.591 4.551 3.960 0.000 0.000 0.191 43 G C 0.442 175.348 174.900 0.011 0.000 1.242 43 G CA 0.336 45.441 45.100 0.009 0.000 0.797 43 G HN 1.351 nan 8.290 nan 0.000 0.863 44 G N -0.466 108.343 108.800 0.015 0.000 2.326 44 G HA2 0.221 4.181 3.960 0.000 0.000 0.478 44 G HA3 0.221 4.181 3.960 0.000 0.000 0.478 44 G C -0.700 174.212 174.900 0.021 0.000 1.551 44 G CA -0.557 44.553 45.100 0.018 0.000 0.946 44 G HN 0.381 nan 8.290 nan 0.000 0.671 45 L N 0.198 121.436 121.223 0.025 0.000 2.553 45 L HA 0.435 4.775 4.340 0.000 0.000 0.185 45 L C 2.088 178.981 176.870 0.037 0.000 1.137 45 L CA -0.241 54.617 54.840 0.030 0.000 0.919 45 L CB 0.312 42.389 42.059 0.030 0.000 1.560 45 L HN 0.789 nan 8.230 nan 0.000 0.515 46 K N -0.169 120.265 120.400 0.057 0.000 2.011 46 K HA -0.113 4.207 4.320 0.000 0.000 0.216 46 K C 1.223 177.859 176.600 0.059 0.000 1.026 46 K CA 1.645 57.981 56.287 0.083 0.000 0.987 46 K CB -0.309 32.285 32.500 0.156 0.000 0.907 46 K HN 0.606 nan 8.250 nan 0.000 0.448 47 D N -1.543 118.912 120.400 0.091 0.000 2.566 47 D HA 0.109 4.749 4.640 0.000 0.000 0.253 47 D C -0.952 175.368 176.300 0.034 0.000 0.992 47 D CA 0.409 54.433 54.000 0.039 0.000 0.940 47 D CB -0.631 40.201 40.800 0.052 0.000 1.095 47 D HN 0.158 nan 8.370 nan 0.000 0.480 48 P HA 0.102 nan 4.420 nan 0.000 0.215 48 P C -0.016 177.342 177.300 0.097 0.000 1.134 48 P CA -0.086 63.063 63.100 0.082 0.000 0.894 48 P CB -0.019 31.710 31.700 0.048 0.000 0.805 49 R N 2.226 122.762 120.500 0.060 0.000 2.466 49 R HA -0.217 4.123 4.340 0.000 0.000 0.272 49 R C 1.113 177.468 176.300 0.092 0.000 0.924 49 R CA 1.382 57.515 56.100 0.056 0.000 1.107 49 R CB 0.037 30.358 30.300 0.034 0.000 0.853 49 R HN 0.280 nan 8.270 nan 0.000 0.430 50 R N 1.522 122.072 120.500 0.084 0.000 2.299 50 R HA -0.291 4.049 4.340 0.000 0.000 0.153 50 R C -0.443 175.967 176.300 0.183 0.000 0.885 50 R CA 2.040 58.208 56.100 0.114 0.000 1.883 50 R CB -1.763 28.608 30.300 0.118 0.000 0.864 50 R HN 0.558 nan 8.270 nan 0.000 0.666 51 F N 1.842 121.791 119.950 -0.002 0.000 2.192 51 F HA 0.445 4.972 4.527 -0.000 0.000 0.269 51 F C 1.207 177.006 175.800 -0.002 0.000 0.946 51 F CA 0.679 58.678 58.000 -0.002 0.000 1.139 51 F CB -0.170 38.829 39.000 -0.002 0.000 1.877 51 F HN 0.350 nan 8.300 nan 0.000 0.571 52 E N -0.452 119.695 120.200 -0.089 0.000 9.023 52 E HA 0.018 4.368 4.350 0.000 0.000 0.453 52 E C 0.413 176.960 176.600 -0.089 0.000 1.344 52 E CA 1.752 58.093 56.400 -0.099 0.000 2.326 52 E CB -0.602 29.143 29.700 0.076 0.000 1.029 52 E HN 0.857 nan 8.360 nan 0.000 0.384 53 G N -0.802 107.953 108.800 -0.076 0.000 4.003 53 G HA2 0.319 4.279 3.960 0.000 0.000 0.204 53 G HA3 0.319 4.279 3.960 0.000 0.000 0.204 53 G C 0.966 175.832 174.900 -0.057 0.000 1.077 53 G CA 0.654 45.720 45.100 -0.056 0.000 0.872 53 G HN 1.615 nan 8.290 nan 0.000 0.350 54 G N 0.276 109.022 108.800 -0.089 0.000 2.352 54 G HA2 -0.091 3.869 3.960 0.000 0.000 0.204 54 G HA3 -0.091 3.869 3.960 0.000 0.000 0.204 54 G C 0.792 175.643 174.900 -0.082 0.000 1.004 54 G CA 1.034 46.091 45.100 -0.072 0.000 0.648 54 G HN 1.214 nan 8.290 nan 0.000 0.491 55 R N 0.564 121.014 120.500 -0.084 0.000 2.562 55 R HA 0.693 5.033 4.340 0.000 0.000 0.217 55 R C 0.032 176.273 176.300 -0.099 0.000 1.234 55 R CA 0.270 56.325 56.100 -0.075 0.000 1.027 55 R CB -0.162 30.104 30.300 -0.056 0.000 1.525 55 R HN 0.145 nan 8.270 nan 0.000 0.527 56 S N 1.405 117.058 115.700 -0.078 0.000 2.494 56 S HA 0.011 4.481 4.470 0.000 0.000 0.312 56 S C 0.161 174.707 174.600 -0.090 0.000 1.121 56 S CA -0.177 57.975 58.200 -0.081 0.000 1.068 56 S CB 0.274 63.443 63.200 -0.052 0.000 1.141 56 S HN 0.576 nan 8.310 nan 0.000 0.527 57 T N 1.986 116.458 114.554 -0.136 0.000 2.752 57 T HA -0.159 4.191 4.350 0.000 0.000 0.356 57 T C 1.228 175.887 174.700 -0.068 0.000 1.067 57 T CA 0.643 62.665 62.100 -0.130 0.000 1.124 57 T CB 0.209 68.968 68.868 -0.181 0.000 1.058 57 T HN 0.572 nan 8.240 nan 0.000 0.532 58 T N 3.427 117.954 114.554 -0.046 0.000 3.722 58 T HA 0.133 4.483 4.350 0.000 0.000 0.247 58 T C 0.964 175.656 174.700 -0.013 0.000 1.004 58 T CA -0.154 61.932 62.100 -0.024 0.000 0.947 58 T CB -1.067 67.794 68.868 -0.013 0.000 1.114 58 T HN 0.468 nan 8.240 nan 0.000 0.633 59 L N 0.723 121.934 121.223 -0.019 0.000 2.728 59 L HA 0.516 4.856 4.340 0.000 0.000 0.235 59 L C 1.513 178.378 176.870 -0.008 0.000 1.197 59 L CA 0.622 55.459 54.840 -0.005 0.000 0.992 59 L CB -0.396 41.661 42.059 -0.003 0.000 1.263 59 L HN 0.371 nan 8.230 nan 0.000 0.484 60 M N -0.700 118.892 119.600 -0.012 0.000 2.394 60 M HA -0.053 4.427 4.480 0.000 0.000 0.264 60 M C 1.042 177.339 176.300 -0.005 0.000 1.073 60 M CA 0.548 55.841 55.300 -0.011 0.000 1.111 60 M CB -0.172 32.420 32.600 -0.014 0.000 1.401 60 M HN 0.257 nan 8.290 nan 0.000 0.448 61 R N 1.576 122.075 120.500 -0.002 0.000 3.255 61 R HA 0.292 4.632 4.340 0.000 0.000 0.268 61 R C -0.164 176.137 176.300 0.002 0.000 1.121 61 R CA 0.266 56.366 56.100 0.001 0.000 1.133 61 R CB -0.429 29.873 30.300 0.003 0.000 1.038 61 R HN 0.101 nan 8.270 nan 0.000 0.523 62 L N -3.022 118.204 121.223 0.004 0.000 2.465 62 L HA 0.624 4.964 4.340 0.000 0.000 0.257 62 L C -2.588 174.285 176.870 0.006 0.000 0.988 62 L CA -2.120 52.722 54.840 0.004 0.000 0.827 62 L CB 0.732 42.793 42.059 0.003 0.000 1.397 62 L HN 0.658 nan 8.230 nan 0.000 0.410 63 P HA 0.400 nan 4.420 nan 0.000 0.287 63 P C -0.326 176.978 177.300 0.006 0.000 1.294 63 P CA -0.362 62.743 63.100 0.007 0.000 0.776 63 P CB 2.761 34.465 31.700 0.008 0.000 0.889 64 K N 2.265 122.669 120.400 0.006 0.000 2.287 64 K HA 0.068 4.388 4.320 0.000 0.000 0.199 64 K C 0.494 177.098 176.600 0.006 0.000 1.061 64 K CA -0.226 56.064 56.287 0.005 0.000 0.976 64 K CB 0.249 32.752 32.500 0.005 0.000 0.898 64 K HN 0.135 nan 8.250 nan 0.000 0.492 65 R N 2.145 122.649 120.500 0.007 0.000 4.514 65 R HA -0.097 4.243 4.340 0.000 0.000 0.145 65 R C 0.393 176.697 176.300 0.007 0.000 0.716 65 R CA 0.462 56.566 56.100 0.007 0.000 0.925 65 R CB -1.492 28.813 30.300 0.008 0.000 1.049 65 R HN 0.313 nan 8.270 nan 0.000 0.388 66 G N 0.326 109.130 108.800 0.006 0.000 2.712 66 G HA2 0.147 4.107 3.960 0.000 0.000 0.258 66 G HA3 0.147 4.107 3.960 0.000 0.000 0.258 66 G C 0.510 175.414 174.900 0.006 0.000 1.241 66 G CA -0.310 44.793 45.100 0.006 0.000 0.923 66 G HN 0.546 nan 8.290 nan 0.000 0.548 67 M N -1.598 118.005 119.600 0.006 0.000 2.763 67 M HA -0.221 4.259 4.480 0.000 0.000 0.178 67 M C 1.606 177.909 176.300 0.006 0.000 0.620 67 M CA 1.525 56.829 55.300 0.006 0.000 0.594 67 M CB -1.509 31.096 32.600 0.007 0.000 2.167 67 M HN 0.847 nan 8.290 nan 0.000 0.512 68 Q N -0.813 118.990 119.800 0.006 0.000 2.294 68 Q HA 0.461 4.801 4.340 0.000 0.000 0.222 68 Q C 0.859 176.862 176.000 0.005 0.000 0.903 68 Q CA 0.438 56.245 55.803 0.006 0.000 0.966 68 Q CB -0.217 28.524 28.738 0.006 0.000 1.091 68 Q HN 0.695 nan 8.270 nan 0.000 0.438 69 G N -0.203 108.599 108.800 0.004 0.000 2.368 69 G HA2 0.266 4.226 3.960 0.000 0.000 0.302 69 G HA3 0.266 4.226 3.960 0.000 0.000 0.302 69 G C -1.807 173.094 174.900 0.003 0.000 1.329 69 G CA -0.846 44.255 45.100 0.003 0.000 0.935 69 G HN 0.174 nan 8.290 nan 0.000 0.590 70 Q N -0.917 118.884 119.800 0.002 0.000 3.387 70 Q HA 0.289 4.629 4.340 0.000 0.000 0.165 70 Q C 0.846 176.847 176.000 0.000 0.000 0.910 70 Q CA 0.507 56.311 55.803 0.001 0.000 1.352 70 Q CB 0.264 29.003 28.738 0.001 0.000 1.458 70 Q HN 1.561 nan 8.270 nan 0.000 0.652 71 V N 3.773 123.687 119.914 0.000 0.000 2.351 71 V HA -0.418 3.702 4.120 0.000 0.000 0.245 71 V C -0.544 175.549 176.094 -0.002 0.000 1.059 71 V CA 2.753 65.052 62.300 -0.001 0.000 1.105 71 V CB -1.679 30.144 31.823 -0.000 0.000 0.845 71 V HN 0.757 nan 8.190 nan 0.000 0.477 72 P HA -0.048 nan 4.420 nan 0.000 0.220 72 P C 0.773 178.071 177.300 -0.004 0.000 1.155 72 P CA 2.457 65.555 63.100 -0.003 0.000 0.880 72 P CB -0.284 31.415 31.700 -0.003 0.000 0.790 73 G N -1.815 106.983 108.800 -0.004 0.000 2.236 73 G HA2 -0.083 3.877 3.960 0.000 0.000 0.231 73 G HA3 -0.083 3.877 3.960 0.000 0.000 0.231 73 G C -1.540 173.356 174.900 -0.005 0.000 1.334 73 G CA -0.523 44.574 45.100 -0.005 0.000 1.137 73 G HN 0.276 nan 8.290 nan 0.000 0.482 74 E N 0.132 120.327 120.200 -0.008 0.000 2.249 74 E HA 0.485 4.835 4.350 0.000 0.000 0.280 74 E C 0.020 176.613 176.600 -0.010 0.000 1.016 74 E CA -0.849 55.546 56.400 -0.008 0.000 0.830 74 E CB 0.613 30.307 29.700 -0.011 0.000 1.081 74 E HN 0.525 nan 8.360 nan 0.000 0.395 75 I N 2.524 123.090 120.570 -0.007 0.000 2.452 75 I HA 0.150 4.320 4.170 0.000 0.000 0.287 75 I C 0.215 176.323 176.117 -0.014 0.000 1.079 75 I CA -0.497 60.798 61.300 -0.007 0.000 1.387 75 I CB 0.184 38.184 38.000 0.000 0.000 1.404 75 I HN 0.299 nan 8.210 nan 0.000 0.522 76 K N 7.329 127.714 120.400 -0.025 0.000 2.315 76 K HA 0.174 4.494 4.320 0.000 0.000 0.281 76 K C -0.446 176.130 176.600 -0.040 0.000 1.086 76 K CA 0.341 56.601 56.287 -0.046 0.000 1.042 76 K CB 0.070 32.536 32.500 -0.056 0.000 0.949 76 K HN 0.700 nan 8.250 nan 0.000 0.450 77 R N 4.265 124.743 120.500 -0.037 0.000 2.854 77 R HA 0.460 4.800 4.340 0.000 0.000 0.271 77 R C -2.332 173.958 176.300 -0.016 0.000 0.996 77 R CA -2.227 53.872 56.100 -0.002 0.000 0.961 77 R CB 0.702 31.023 30.300 0.035 0.000 1.182 77 R HN 0.479 nan 8.270 nan 0.000 0.479 78 P HA 0.120 nan 4.420 nan 0.000 0.269 78 P C -0.840 176.543 177.300 0.140 0.000 1.252 78 P CA -0.113 63.054 63.100 0.112 0.000 0.780 78 P CB 0.633 32.461 31.700 0.213 0.000 0.829 79 R N 2.851 123.401 120.500 0.084 0.000 2.390 79 R HA 0.314 4.654 4.340 0.000 0.000 0.291 79 R C -0.440 175.898 176.300 0.064 0.000 1.070 79 R CA -0.193 55.974 56.100 0.112 0.000 1.014 79 R CB 0.489 30.828 30.300 0.066 0.000 1.007 79 R HN 0.467 nan 8.270 nan 0.000 0.466 80 Y N 1.605 121.970 120.300 0.108 0.000 2.388 80 Y HA 0.132 4.682 4.550 0.000 0.000 0.328 80 Y C 0.148 176.085 175.900 0.063 0.000 0.963 80 Y CA -0.620 57.538 58.100 0.098 0.000 1.240 80 Y CB 1.661 40.171 38.460 0.084 0.000 1.118 80 Y HN 0.476 nan 8.280 nan 0.000 0.484 81 Q N 2.447 122.332 119.800 0.141 0.000 2.261 81 Q HA 0.587 4.927 4.340 0.000 0.000 0.252 81 Q C -0.241 175.808 176.000 0.082 0.000 0.915 81 Q CA -0.375 55.480 55.803 0.087 0.000 0.915 81 Q CB 1.283 30.045 28.738 0.040 0.000 1.204 81 Q HN 0.807 nan 8.270 nan 0.000 0.421 82 G N 1.975 110.810 108.800 0.059 0.000 2.415 82 G HA2 0.534 4.494 3.960 0.000 0.000 0.327 82 G HA3 0.534 4.494 3.960 0.000 0.000 0.327 82 G C -1.658 173.245 174.900 0.005 0.000 1.182 82 G CA -0.536 44.584 45.100 0.033 0.000 0.924 82 G HN 0.616 nan 8.290 nan 0.000 0.470 83 V N 3.776 123.678 119.914 -0.020 0.000 2.443 83 V HA 0.401 4.521 4.120 0.000 0.000 0.293 83 V C -0.108 175.963 176.094 -0.038 0.000 1.021 83 V CA -1.203 61.083 62.300 -0.023 0.000 0.848 83 V CB 1.130 32.939 31.823 -0.025 0.000 0.998 83 V HN 0.749 nan 8.190 nan 0.000 0.424 84 N N 3.597 122.283 118.700 -0.023 0.000 2.202 84 N HA 0.059 4.799 4.740 0.000 0.000 0.218 84 N C 0.797 176.282 175.510 -0.043 0.000 1.328 84 N CA 0.389 53.423 53.050 -0.028 0.000 0.884 84 N CB 0.769 39.248 38.487 -0.014 0.000 1.106 84 N HN 0.781 nan 8.380 nan 0.000 0.439 85 L N 0.781 121.977 121.223 -0.045 0.000 2.463 85 L HA 0.003 4.343 4.340 0.000 0.000 0.219 85 L C 2.271 179.112 176.870 -0.048 0.000 1.088 85 L CA 0.280 55.084 54.840 -0.059 0.000 0.849 85 L CB -0.047 41.980 42.059 -0.055 0.000 1.012 85 L HN 0.600 nan 8.230 nan 0.000 0.468 86 K N -0.579 119.804 120.400 -0.028 0.000 2.032 86 K HA -0.200 4.120 4.320 0.000 0.000 0.209 86 K C 1.164 177.757 176.600 -0.012 0.000 1.048 86 K CA 1.659 57.935 56.287 -0.019 0.000 0.927 86 K CB -0.400 32.095 32.500 -0.008 0.000 0.712 86 K HN 0.225 nan 8.250 nan 0.000 0.441 87 D N 1.545 121.946 120.400 0.002 0.000 2.077 87 D HA -0.141 4.499 4.640 0.000 0.000 0.196 87 D C 2.003 178.324 176.300 0.036 0.000 0.986 87 D CA 1.034 55.056 54.000 0.037 0.000 0.829 87 D CB -0.363 40.466 40.800 0.048 0.000 0.983 87 D HN 0.131 nan 8.370 nan 0.000 0.453 88 L N 0.959 122.174 121.223 -0.013 0.000 2.369 88 L HA -0.196 4.144 4.340 0.000 0.000 0.220 88 L C 1.874 178.560 176.870 -0.306 0.000 1.119 88 L CA 1.408 56.174 54.840 -0.123 0.000 0.780 88 L CB -0.442 41.539 42.059 -0.130 0.000 0.906 88 L HN -0.045 nan 8.230 nan 0.000 0.442 89 A N -0.914 121.802 122.820 -0.175 0.000 1.887 89 A HA -0.076 4.244 4.320 0.000 0.000 0.212 89 A C 2.317 179.811 177.584 -0.150 0.000 1.198 89 A CA 0.864 52.794 52.037 -0.179 0.000 0.628 89 A CB -0.475 18.471 19.000 -0.090 0.000 0.847 89 A HN 0.440 nan 8.150 nan 0.000 0.449 90 R N -0.514 119.971 120.500 -0.024 0.000 2.288 90 R HA -0.255 4.085 4.340 0.000 0.000 0.239 90 R C 0.758 177.132 176.300 0.124 0.000 1.109 90 R CA 2.475 58.627 56.100 0.086 0.000 0.896 90 R CB -0.883 29.533 30.300 0.194 0.000 0.967 90 R HN 0.598 nan 8.270 nan 0.000 0.420 91 F N -0.817 119.127 119.950 -0.011 0.000 2.375 91 F HA 0.605 5.132 4.527 0.000 0.000 0.317 91 F C -0.341 175.454 175.800 -0.008 0.000 1.124 91 F CA -1.215 56.779 58.000 -0.009 0.000 1.050 91 F CB 0.557 39.550 39.000 -0.011 0.000 1.314 91 F HN -0.015 nan 8.300 nan 0.000 0.511 92 E N -0.623 119.598 120.200 0.036 0.000 2.335 92 E HA 0.523 4.873 4.350 0.000 0.000 0.280 92 E C -0.560 176.054 176.600 0.023 0.000 0.918 92 E CA -0.098 56.247 56.400 -0.092 0.000 0.765 92 E CB 1.760 31.422 29.700 -0.063 0.000 1.218 92 E HN 1.040 nan 8.360 nan 0.000 0.425 93 G N 3.711 112.502 108.800 -0.015 0.000 2.168 93 G HA2 -0.007 3.953 3.960 0.000 0.000 0.066 93 G HA3 -0.007 3.953 3.960 0.000 0.000 0.066 93 G C -1.047 173.862 174.900 0.015 0.000 0.769 93 G CA 0.003 45.122 45.100 0.031 0.000 1.176 93 G HN 0.390 nan 8.290 nan 0.000 0.423 94 E N 0.871 121.100 120.200 0.048 0.000 2.460 94 E HA 0.479 4.829 4.350 0.000 0.000 0.249 94 E C -0.319 176.323 176.600 0.070 0.000 0.962 94 E CA -0.674 55.749 56.400 0.038 0.000 0.787 94 E CB 1.530 31.253 29.700 0.039 0.000 1.341 94 E HN 0.769 nan 8.360 nan 0.000 0.407 95 V N 1.950 121.891 119.914 0.045 0.000 2.614 95 V HA 0.670 4.790 4.120 0.000 0.000 0.291 95 V C 0.043 176.170 176.094 0.054 0.000 1.049 95 V CA 0.248 62.603 62.300 0.093 0.000 1.038 95 V CB 0.795 32.626 31.823 0.014 0.000 0.980 95 V HN 0.666 nan 8.190 nan 0.000 0.481 96 T N 1.058 115.647 114.554 0.059 0.000 2.868 96 T HA 0.584 4.934 4.350 0.000 0.000 0.306 96 T C -2.256 172.435 174.700 -0.014 0.000 1.224 96 T CA -1.575 60.532 62.100 0.013 0.000 1.012 96 T CB 1.822 70.703 68.868 0.020 0.000 1.221 96 T HN 0.328 nan 8.240 nan 0.000 0.499 97 P HA -0.190 nan 4.420 nan 0.000 0.218 97 P C 1.455 178.727 177.300 -0.046 0.000 1.154 97 P CA 1.519 64.560 63.100 -0.099 0.000 0.872 97 P CB 0.140 31.745 31.700 -0.158 0.000 0.790 98 E N -0.344 119.840 120.200 -0.026 0.000 2.035 98 E HA -0.221 4.129 4.350 0.000 0.000 0.204 98 E C 1.865 178.454 176.600 -0.019 0.000 1.025 98 E CA 1.480 57.871 56.400 -0.015 0.000 0.835 98 E CB -1.234 28.464 29.700 -0.004 0.000 0.764 98 E HN 0.055 nan 8.360 nan 0.000 0.457 99 L N -0.343 120.878 121.223 -0.003 0.000 1.941 99 L HA -0.256 4.084 4.340 0.000 0.000 0.224 99 L C 2.390 179.231 176.870 -0.047 0.000 1.081 99 L CA 1.367 56.196 54.840 -0.018 0.000 0.784 99 L CB -0.615 41.483 42.059 0.066 0.000 0.894 99 L HN 0.333 nan 8.230 nan 0.000 0.436 100 L N -0.648 120.582 121.223 0.011 0.000 2.211 100 L HA -0.257 4.083 4.340 0.000 0.000 0.216 100 L C 2.449 179.300 176.870 -0.030 0.000 1.092 100 L CA 1.649 56.494 54.840 0.007 0.000 0.767 100 L CB -1.443 40.638 42.059 0.037 0.000 0.894 100 L HN 0.297 nan 8.230 nan 0.000 0.437 101 V N -0.465 119.428 119.914 -0.035 0.000 2.685 101 V HA -0.040 4.080 4.120 0.000 0.000 0.244 101 V C 2.475 178.545 176.094 -0.040 0.000 1.054 101 V CA 0.612 62.892 62.300 -0.032 0.000 1.076 101 V CB -0.185 31.623 31.823 -0.025 0.000 0.725 101 V HN 0.377 nan 8.190 nan 0.000 0.467 102 R N 0.995 121.465 120.500 -0.049 0.000 2.346 102 R HA 0.229 4.569 4.340 0.000 0.000 0.199 102 R C -0.040 176.213 176.300 -0.078 0.000 1.015 102 R CA 0.893 56.960 56.100 -0.055 0.000 1.058 102 R CB -0.457 29.811 30.300 -0.053 0.000 0.921 102 R HN 0.573 nan 8.270 nan 0.000 0.475 103 A N -1.677 121.089 122.820 -0.090 0.000 1.258 103 A HA 0.428 4.748 4.320 0.000 0.000 0.218 103 A C -0.093 177.417 177.584 -0.122 0.000 1.002 103 A CA -0.186 51.784 52.037 -0.111 0.000 0.761 103 A CB -0.341 18.566 19.000 -0.154 0.000 0.750 103 A HN 0.381 nan 8.150 nan 0.000 0.345 104 G N 0.174 108.931 108.800 -0.071 0.000 2.060 104 G HA2 0.527 4.487 3.960 0.000 0.000 0.060 104 G HA3 0.527 4.487 3.960 0.000 0.000 0.060 104 G C -1.009 173.881 174.900 -0.017 0.000 0.724 104 G CA 0.662 45.735 45.100 -0.045 0.000 1.129 104 G HN 1.895 nan 8.290 nan 0.000 0.374 105 L N -0.333 120.886 121.223 -0.006 0.000 2.745 105 L HA 0.687 5.027 4.340 0.000 0.000 0.296 105 L C 0.234 177.103 176.870 -0.001 0.000 1.362 105 L CA -0.387 54.453 54.840 -0.000 0.000 0.724 105 L CB 0.520 42.584 42.059 0.008 0.000 1.069 105 L HN 0.471 nan 8.230 nan 0.000 0.535 106 L N 0.075 121.293 121.223 -0.007 0.000 2.641 106 L HA 0.404 4.744 4.340 0.000 0.000 0.207 106 L C 0.277 177.147 176.870 0.000 0.000 1.049 106 L CA 0.230 55.066 54.840 -0.008 0.000 0.866 106 L CB 0.476 42.523 42.059 -0.021 0.000 1.264 106 L HN 0.564 nan 8.230 nan 0.000 0.483 107 K N 2.097 122.495 120.400 -0.003 0.000 5.502 107 K HA -0.206 4.114 4.320 0.000 0.000 0.379 107 K C 0.484 177.091 176.600 0.012 0.000 0.908 107 K CA 0.371 56.659 56.287 0.002 0.000 1.130 107 K CB -0.911 31.590 32.500 0.003 0.000 1.893 107 K HN 0.211 nan 8.250 nan 0.000 0.379 108 K N -0.922 119.486 120.400 0.013 0.000 2.878 108 K HA -0.280 4.040 4.320 0.000 0.000 0.240 108 K C 1.079 177.711 176.600 0.054 0.000 0.891 108 K CA 1.304 57.609 56.287 0.030 0.000 0.659 108 K CB -1.280 31.236 32.500 0.027 0.000 1.280 108 K HN 0.802 nan 8.250 nan 0.000 0.486 109 G N -0.155 108.674 108.800 0.049 0.000 2.313 109 G HA2 -0.018 3.942 3.960 0.000 0.000 0.283 109 G HA3 -0.018 3.942 3.960 0.000 0.000 0.283 109 G C 0.542 175.537 174.900 0.159 0.000 1.476 109 G CA 0.591 45.736 45.100 0.076 0.000 1.054 109 G HN 0.288 nan 8.290 nan 0.000 0.550 110 Y N -0.919 119.358 120.300 -0.040 0.000 2.972 110 Y HA 0.471 5.021 4.550 0.000 0.000 0.229 110 Y C 1.304 177.194 175.900 -0.018 0.000 0.980 110 Y CA 0.087 58.162 58.100 -0.041 0.000 1.475 110 Y CB 0.193 38.608 38.460 -0.074 0.000 1.459 110 Y HN 0.258 nan 8.280 nan 0.000 0.460 111 R N 1.054 121.513 120.500 -0.067 0.000 2.643 111 R HA 0.512 4.852 4.340 0.000 0.000 0.272 111 R C -1.512 174.727 176.300 -0.102 0.000 0.995 111 R CA -0.586 55.477 56.100 -0.063 0.000 1.032 111 R CB 1.201 31.097 30.300 -0.674 0.000 1.126 111 R HN 0.339 nan 8.270 nan 0.000 0.505 112 L N 0.888 121.997 121.223 -0.190 0.000 2.362 112 L HA 0.548 4.888 4.340 0.000 0.000 0.275 112 L C -1.046 175.813 176.870 -0.018 0.000 0.998 112 L CA -0.620 54.131 54.840 -0.149 0.000 0.820 112 L CB 1.380 43.265 42.059 -0.290 0.000 1.270 112 L HN 0.504 nan 8.230 nan 0.000 0.415 113 K N 5.109 125.523 120.400 0.023 0.000 2.559 113 K HA 0.422 4.742 4.320 0.000 0.000 0.249 113 K C -1.105 175.428 176.600 -0.110 0.000 0.958 113 K CA -0.676 55.626 56.287 0.026 0.000 0.901 113 K CB 1.332 33.920 32.500 0.148 0.000 1.124 113 K HN 0.480 nan 8.250 nan 0.000 0.437 114 I N 5.304 125.689 120.570 -0.309 0.000 2.696 114 I HA 0.240 4.410 4.170 0.000 0.000 0.284 114 I C -0.316 175.668 176.117 -0.221 0.000 1.129 114 I CA 0.170 61.258 61.300 -0.353 0.000 1.410 114 I CB 0.823 38.414 38.000 -0.681 0.000 1.399 114 I HN 0.619 nan 8.210 nan 0.000 0.579 115 L N 3.477 124.622 121.223 -0.129 0.000 3.185 115 L HA 0.872 5.212 4.340 0.000 0.000 0.277 115 L C -0.460 176.388 176.870 -0.038 0.000 0.948 115 L CA -0.278 54.528 54.840 -0.056 0.000 1.048 115 L CB 0.426 42.470 42.059 -0.025 0.000 1.576 115 L HN 1.130 nan 8.230 nan 0.000 0.387 116 G N -0.756 108.034 108.800 -0.016 0.000 2.483 116 G HA2 0.137 4.097 3.960 0.000 0.000 0.521 116 G HA3 0.137 4.097 3.960 0.000 0.000 0.521 116 G C -0.945 173.949 174.900 -0.009 0.000 1.278 116 G CA -0.107 44.986 45.100 -0.012 0.000 0.965 116 G HN 1.054 nan 8.290 nan 0.000 0.504 117 E N -0.350 119.845 120.200 -0.007 0.000 2.322 117 E HA 0.605 4.955 4.350 0.000 0.000 0.257 117 E C 0.621 177.215 176.600 -0.009 0.000 1.155 117 E CA 0.187 56.584 56.400 -0.006 0.000 0.936 117 E CB 1.256 30.954 29.700 -0.003 0.000 1.130 117 E HN 2.168 nan 8.360 nan 0.000 0.465 118 G N 0.465 109.260 108.800 -0.008 0.000 2.479 118 G HA2 -0.106 3.854 3.960 0.000 0.000 0.686 118 G HA3 -0.106 3.854 3.960 0.000 0.000 0.686 118 G C -1.376 173.517 174.900 -0.012 0.000 1.295 118 G CA -0.963 44.130 45.100 -0.011 0.000 0.922 118 G HN 0.346 nan 8.290 nan 0.000 0.582 119 E N 0.030 120.221 120.200 -0.015 0.000 2.146 119 E HA 0.580 4.930 4.350 0.000 0.000 0.282 119 E C 0.573 177.159 176.600 -0.024 0.000 0.989 119 E CA 0.009 56.400 56.400 -0.015 0.000 0.799 119 E CB 1.528 31.220 29.700 -0.013 0.000 1.088 119 E HN 1.247 nan 8.360 nan 0.000 0.397 120 A N 3.570 126.377 122.820 -0.021 0.000 2.409 120 A HA 0.249 4.569 4.320 0.000 0.000 0.267 120 A C 0.278 177.842 177.584 -0.033 0.000 1.127 120 A CA -0.367 51.653 52.037 -0.028 0.000 0.795 120 A CB 0.211 19.204 19.000 -0.012 0.000 1.061 120 A HN 0.280 nan 8.150 nan 0.000 0.502 121 K N 2.495 122.863 120.400 -0.053 0.000 2.098 121 K HA 0.451 4.771 4.320 0.000 0.000 0.257 121 K C -2.468 174.104 176.600 -0.046 0.000 0.999 121 K CA -1.877 54.377 56.287 -0.054 0.000 0.924 121 K CB 0.646 33.097 32.500 -0.082 0.000 1.028 121 K HN 0.476 nan 8.250 nan 0.000 0.466 122 P HA 0.220 nan 4.420 nan 0.000 0.286 122 P C -1.129 176.153 177.300 -0.030 0.000 1.321 122 P CA -0.274 62.812 63.100 -0.024 0.000 0.790 122 P CB -0.056 31.635 31.700 -0.016 0.000 0.897 123 L N -0.736 120.471 121.223 -0.025 0.000 2.940 123 L HA 0.451 4.791 4.340 0.000 0.000 0.247 123 L C -0.859 176.006 176.870 -0.009 0.000 0.970 123 L CA -1.309 53.515 54.840 -0.026 0.000 1.003 123 L CB 1.129 43.154 42.059 -0.058 0.000 1.552 123 L HN 0.004 nan 8.230 nan 0.000 0.432 124 K N 0.541 120.944 120.400 0.005 0.000 2.285 124 K HA 0.438 4.758 4.320 0.000 0.000 0.255 124 K C -0.612 176.006 176.600 0.029 0.000 1.000 124 K CA 0.389 56.692 56.287 0.028 0.000 0.887 124 K CB 1.185 33.702 32.500 0.029 0.000 0.997 124 K HN 0.559 nan 8.250 nan 0.000 0.510 125 V N 2.129 122.085 119.914 0.070 0.000 3.244 125 V HA 0.069 4.189 4.120 0.000 0.000 0.253 125 V C -1.218 174.955 176.094 0.131 0.000 0.852 125 V CA -0.745 61.592 62.300 0.062 0.000 1.035 125 V CB 1.063 32.901 31.823 0.025 0.000 0.955 125 V HN 0.412 nan 8.190 nan 0.000 0.509 126 V N 5.874 125.844 119.914 0.093 0.000 2.485 126 V HA 0.715 4.835 4.120 0.000 0.000 0.287 126 V C 0.946 177.090 176.094 0.083 0.000 1.022 126 V CA 1.258 63.628 62.300 0.117 0.000 1.067 126 V CB 0.557 32.425 31.823 0.075 0.000 0.967 126 V HN 1.178 nan 8.190 nan 0.000 0.479 127 A N 3.366 126.300 122.820 0.189 0.000 2.525 127 A HA 0.690 5.010 4.320 0.000 0.000 0.291 127 A C 0.146 177.908 177.584 0.296 0.000 1.268 127 A CA -0.486 51.599 52.037 0.080 0.000 0.712 127 A CB 1.019 19.973 19.000 -0.077 0.000 1.320 127 A HN 0.857 nan 8.150 nan 0.000 0.456 128 H N -0.776 118.392 119.070 0.163 0.000 2.755 128 H HA 0.575 5.131 4.556 0.000 0.000 0.273 128 H C 0.112 175.626 175.328 0.311 0.000 1.055 128 H CA 0.505 56.665 56.048 0.187 0.000 1.191 128 H CB 0.845 30.655 29.762 0.081 0.000 1.536 128 H HN 0.947 nan 8.280 nan 0.000 0.529 129 A N 0.826 123.935 122.820 0.481 0.000 2.599 129 A HA 0.391 4.711 4.320 0.000 0.000 0.306 129 A C -1.893 175.988 177.584 0.496 0.000 1.014 129 A CA -0.723 51.587 52.037 0.455 0.000 0.784 129 A CB 0.100 19.276 19.000 0.293 0.000 1.229 129 A HN 0.157 nan 8.150 nan 0.000 0.398 130 F N 1.015 120.991 119.950 0.043 0.000 2.538 130 F HA 0.687 5.214 4.527 0.000 0.000 0.325 130 F C 1.035 176.839 175.800 0.007 0.000 1.066 130 F CA -1.019 56.995 58.000 0.024 0.000 0.946 130 F CB 2.387 41.397 39.000 0.017 0.000 1.199 130 F HN 0.593 nan 8.300 nan 0.000 0.473 131 S N 1.326 117.130 115.700 0.174 0.000 2.545 131 S HA 0.170 4.640 4.470 0.000 0.000 0.275 131 S C 0.971 175.629 174.600 0.098 0.000 1.299 131 S CA -0.708 57.547 58.200 0.092 0.000 1.048 131 S CB 1.083 64.310 63.200 0.045 0.000 0.938 131 S HN 0.610 nan 8.310 nan 0.000 0.496 132 K N 2.685 123.122 120.400 0.062 0.000 2.144 132 K HA -0.110 4.210 4.320 0.000 0.000 0.209 132 K C 2.252 178.880 176.600 0.046 0.000 1.047 132 K CA 1.932 58.246 56.287 0.045 0.000 0.927 132 K CB -0.725 31.789 32.500 0.024 0.000 0.716 132 K HN 0.564 nan 8.250 nan 0.000 0.454 133 S N -0.611 115.114 115.700 0.041 0.000 2.406 133 S HA -0.010 4.460 4.470 0.000 0.000 0.228 133 S C 1.898 176.525 174.600 0.046 0.000 1.020 133 S CA 1.005 59.226 58.200 0.034 0.000 0.965 133 S CB -0.159 63.054 63.200 0.022 0.000 0.798 133 S HN 0.349 nan 8.310 nan 0.000 0.488 134 A N 1.991 124.852 122.820 0.068 0.000 1.855 134 A HA 0.203 4.523 4.320 0.000 0.000 0.213 134 A C 2.054 179.726 177.584 0.147 0.000 1.195 134 A CA 1.006 53.093 52.037 0.085 0.000 0.610 134 A CB -1.022 18.019 19.000 0.069 0.000 0.837 134 A HN 0.515 nan 8.150 nan 0.000 0.444 135 L N -0.028 121.318 121.223 0.205 0.000 2.456 135 L HA -0.192 4.148 4.340 0.000 0.000 0.225 135 L C 1.867 178.786 176.870 0.082 0.000 1.142 135 L CA 1.846 56.788 54.840 0.170 0.000 0.796 135 L CB -0.830 41.274 42.059 0.074 0.000 0.920 135 L HN 0.444 nan 8.230 nan 0.000 0.446 136 E N 0.006 120.245 120.200 0.066 0.000 2.022 136 E HA -0.106 4.244 4.350 0.000 0.000 0.193 136 E C 1.863 178.485 176.600 0.037 0.000 0.969 136 E CA 0.256 56.678 56.400 0.037 0.000 0.834 136 E CB -0.323 29.393 29.700 0.027 0.000 0.798 136 E HN 0.325 nan 8.360 nan 0.000 0.467 137 K N 0.748 121.168 120.400 0.033 0.000 2.184 137 K HA -0.227 4.093 4.320 0.000 0.000 0.210 137 K C 2.235 178.851 176.600 0.028 0.000 1.048 137 K CA 1.122 57.424 56.287 0.024 0.000 0.931 137 K CB -0.480 32.030 32.500 0.017 0.000 0.718 137 K HN 0.040 nan 8.250 nan 0.000 0.465 138 L N 1.365 122.619 121.223 0.052 0.000 2.049 138 L HA -0.053 4.287 4.340 0.000 0.000 0.203 138 L C 2.118 179.015 176.870 0.045 0.000 1.074 138 L CA 1.559 56.436 54.840 0.062 0.000 0.749 138 L CB -0.306 41.834 42.059 0.134 0.000 0.907 138 L HN -0.023 nan 8.230 nan 0.000 0.439 139 K N -0.397 120.027 120.400 0.041 0.000 2.589 139 K HA -0.054 4.266 4.320 0.000 0.000 0.195 139 K C 0.355 176.960 176.600 0.009 0.000 1.042 139 K CA 0.650 56.945 56.287 0.014 0.000 0.940 139 K CB -0.149 32.352 32.500 0.002 0.000 0.776 139 K HN 0.385 nan 8.250 nan 0.000 0.487 140 A N -0.220 122.607 122.820 0.013 0.000 2.956 140 A HA 0.589 4.909 4.320 0.000 0.000 0.294 140 A C 0.093 177.680 177.584 0.005 0.000 0.993 140 A CA 0.169 52.210 52.037 0.007 0.000 1.032 140 A CB 0.569 19.573 19.000 0.006 0.000 1.129 140 A HN 0.142 nan 8.150 nan 0.000 0.505 141 A N -1.600 121.223 122.820 0.006 0.000 2.361 141 A HA 0.461 4.781 4.320 0.000 0.000 0.222 141 A C 0.583 178.170 177.584 0.004 0.000 2.888 141 A CA 0.550 52.588 52.037 0.002 0.000 1.645 141 A CB -0.918 18.081 19.000 -0.001 0.000 0.168 141 A HN 2.238 nan 8.150 nan 0.000 0.609 142 G N -1.407 107.400 108.800 0.010 0.000 2.428 142 G HA2 0.671 4.631 3.960 0.000 0.000 0.304 142 G HA3 0.671 4.631 3.960 0.000 0.000 0.304 142 G C -0.115 174.798 174.900 0.021 0.000 1.303 142 G CA 0.310 45.419 45.100 0.015 0.000 0.825 142 G HN 1.507 nan 8.290 nan 0.000 0.484 143 G N -1.060 107.758 108.800 0.030 0.000 2.434 143 G HA2 0.619 4.579 3.960 0.000 0.000 0.330 143 G HA3 0.619 4.579 3.960 0.000 0.000 0.330 143 G C -0.734 174.197 174.900 0.053 0.000 1.155 143 G CA -0.477 44.638 45.100 0.026 0.000 0.917 143 G HN 0.534 nan 8.290 nan 0.000 0.493 144 E N 1.335 121.529 120.200 -0.011 0.000 2.489 144 E HA 0.236 4.586 4.350 0.000 0.000 0.232 144 E C -2.542 173.984 176.600 -0.124 0.000 0.990 144 E CA -1.487 54.849 56.400 -0.106 0.000 0.768 144 E CB 1.856 31.348 29.700 -0.347 0.000 1.270 144 E HN 0.194 nan 8.360 nan 0.000 0.423 145 P HA 0.033 nan 4.420 nan 0.000 0.273 145 P C 0.087 177.439 177.300 0.087 0.000 1.428 145 P CA -0.234 62.900 63.100 0.057 0.000 0.995 145 P CB 0.541 32.301 31.700 0.101 0.000 1.286 146 V N 4.889 124.801 119.914 -0.003 0.000 3.524 146 V HA -0.088 4.032 4.120 0.000 0.000 0.303 146 V C 1.477 177.649 176.094 0.130 0.000 1.130 146 V CA 0.142 62.467 62.300 0.041 0.000 1.225 146 V CB 0.148 31.962 31.823 -0.015 0.000 1.056 146 V HN 0.473 nan 8.190 nan 0.000 0.495 147 L N 4.410 125.736 121.223 0.173 0.000 2.239 147 L HA 0.233 4.573 4.340 0.000 0.000 0.214 147 L C 0.586 177.490 176.870 0.057 0.000 1.144 147 L CA 0.998 55.948 54.840 0.184 0.000 2.496 147 L CB -0.706 41.395 42.059 0.070 0.000 2.295 147 L HN 0.662 nan 8.230 nan 0.000 0.967 148 L N -3.598 117.602 121.223 -0.038 0.000 2.539 148 L HA 0.684 5.024 4.340 0.000 0.000 0.251 148 L C 0.413 177.257 176.870 -0.044 0.000 1.382 148 L CA -0.404 54.410 54.840 -0.043 0.000 1.448 148 L CB 0.615 42.629 42.059 -0.076 0.000 1.824 148 L HN 0.603 nan 8.230 nan 0.000 0.544 149 E N -0.009 120.166 120.200 -0.041 0.000 3.567 149 E HA 0.596 4.946 4.350 0.000 0.000 0.207 149 E C 0.336 176.920 176.600 -0.027 0.000 1.278 149 E CA 0.535 56.920 56.400 -0.026 0.000 1.316 149 E CB 0.151 29.843 29.700 -0.012 0.000 2.414 149 E HN 0.875 nan 8.360 nan 0.000 0.544 150 A N 0.000 122.809 122.820 -0.019 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 150 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486