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 2x9u_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 -1.444 119.779 121.223 -0.000 0.000 2.845 6 L HA 0.591 4.931 4.340 -0.000 0.000 0.256 6 L C -0.081 176.789 176.870 -0.000 0.000 0.968 6 L CA -0.938 53.902 54.840 -0.000 0.000 0.944 6 L CB 1.194 43.253 42.059 -0.000 0.000 1.494 6 L HN -0.094 nan 8.230 nan 0.000 0.419 7 R N 0.518 121.017 120.500 -0.000 0.000 2.070 7 R HA 0.127 4.467 4.340 -0.000 0.000 0.232 7 R C -1.604 174.696 176.300 -0.001 0.000 1.138 7 R CA 1.144 57.244 56.100 -0.000 0.000 0.936 7 R CB -2.175 28.124 30.300 -0.001 0.000 0.839 7 R HN 0.641 nan 8.270 nan 0.000 0.429 8 P HA 0.051 nan 4.420 nan 0.000 0.272 8 P C -0.166 177.133 177.300 -0.001 0.000 1.230 8 P CA -0.143 62.957 63.100 -0.001 0.000 0.788 8 P CB 0.245 31.944 31.700 -0.001 0.000 0.949 9 N N 0.221 118.920 118.700 -0.001 0.000 2.666 9 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 9 N C -1.073 174.436 175.510 -0.001 0.000 1.118 9 N CA 0.949 53.998 53.050 -0.001 0.000 0.722 9 N CB -1.044 37.442 38.487 -0.001 0.000 1.050 9 N HN 0.411 nan 8.380 nan 0.000 0.550 10 P HA 0.105 nan 4.420 nan 0.000 0.236 10 P C 0.964 178.264 177.300 -0.000 0.000 1.177 10 P CA 0.565 63.664 63.100 -0.000 0.000 0.773 10 P CB -0.236 31.464 31.700 -0.000 0.000 0.878 11 G N 1.350 110.149 108.800 -0.001 0.000 2.863 11 G HA2 0.057 4.016 3.960 -0.000 0.000 0.225 11 G HA3 0.057 4.016 3.960 -0.000 0.000 0.225 11 G C 0.355 175.255 174.900 -0.001 0.000 1.152 11 G CA 0.182 45.282 45.100 -0.001 0.000 0.857 11 G HN 0.494 nan 8.290 nan 0.000 0.527 12 A N 1.563 124.382 122.820 -0.001 0.000 2.531 12 A HA 0.319 4.639 4.320 -0.000 0.000 0.236 12 A C 1.059 178.642 177.584 -0.001 0.000 1.062 12 A CA 0.431 52.468 52.037 -0.001 0.000 0.760 12 A CB -0.051 18.949 19.000 -0.001 0.000 0.995 12 A HN 1.068 nan 8.150 nan 0.000 0.501 13 N N 1.421 120.121 118.700 -0.000 0.000 2.405 13 N HA 0.259 4.999 4.740 -0.000 0.000 0.269 13 N C 0.391 175.901 175.510 -0.001 0.000 1.249 13 N CA -0.272 52.778 53.050 -0.001 0.000 0.974 13 N CB 0.681 39.167 38.487 -0.000 0.000 1.204 13 N HN 0.680 nan 8.380 nan 0.000 0.565 14 K N -0.169 120.230 120.400 -0.001 0.000 2.632 14 K HA -0.310 4.010 4.320 -0.000 0.000 0.186 14 K C -0.137 176.462 176.600 -0.001 0.000 0.727 14 K CA 1.990 58.277 56.287 -0.001 0.000 0.898 14 K CB -0.751 31.749 32.500 -0.000 0.000 0.632 14 K HN 0.668 nan 8.250 nan 0.000 0.840 15 R N 2.006 122.506 120.500 -0.001 0.000 2.233 15 R HA 0.143 4.483 4.340 -0.000 0.000 0.334 15 R C 0.918 177.218 176.300 -0.000 0.000 1.037 15 R CA -0.238 55.862 56.100 -0.001 0.000 0.920 15 R CB 1.001 31.301 30.300 0.000 0.000 1.137 15 R HN 0.422 nan 8.270 nan 0.000 0.492 16 R N 1.585 122.085 120.500 -0.001 0.000 2.276 16 R HA 0.135 4.475 4.340 -0.000 0.000 0.195 16 R C 1.009 177.308 176.300 -0.001 0.000 0.908 16 R CA 0.039 56.139 56.100 -0.001 0.000 1.083 16 R CB -0.157 30.142 30.300 -0.001 0.000 1.182 16 R HN 0.421 nan 8.270 nan 0.000 0.608 17 K N 0.335 120.733 120.400 -0.002 0.000 3.070 17 K HA -0.341 3.979 4.320 -0.000 0.000 0.291 17 K C 0.707 177.305 176.600 -0.003 0.000 1.107 17 K CA 1.031 57.316 56.287 -0.003 0.000 0.877 17 K CB -0.422 32.077 32.500 -0.002 0.000 1.228 17 K HN 0.239 nan 8.250 nan 0.000 0.432 18 R N 0.049 120.548 120.500 -0.002 0.000 2.335 18 R HA -0.219 4.121 4.340 -0.000 0.000 0.263 18 R C 0.948 177.247 176.300 -0.002 0.000 1.110 18 R CA 1.864 57.963 56.100 -0.001 0.000 0.973 18 R CB -1.752 28.547 30.300 -0.001 0.000 0.915 18 R HN 0.506 nan 8.270 nan 0.000 0.466 19 V N -0.087 119.825 119.914 -0.004 0.000 2.797 19 V HA 0.004 4.124 4.120 -0.000 0.000 0.264 19 V C 1.355 177.446 176.094 -0.005 0.000 0.949 19 V CA 0.384 62.681 62.300 -0.005 0.000 1.166 19 V CB -0.928 30.890 31.823 -0.008 0.000 0.901 19 V HN 0.291 nan 8.190 nan 0.000 0.464 20 G N 4.501 113.299 108.800 -0.004 0.000 2.441 20 G HA2 0.256 4.216 3.960 -0.000 0.000 0.258 20 G HA3 0.256 4.216 3.960 -0.000 0.000 0.258 20 G C 0.137 175.033 174.900 -0.006 0.000 1.487 20 G CA -0.619 44.479 45.100 -0.003 0.000 1.058 20 G HN 0.860 nan 8.290 nan 0.000 0.552 21 R N -0.337 120.159 120.500 -0.007 0.000 2.435 21 R HA 0.441 4.781 4.340 -0.000 0.000 0.308 21 R C -0.395 175.899 176.300 -0.010 0.000 0.975 21 R CA -0.352 55.741 56.100 -0.012 0.000 0.867 21 R CB 1.088 31.376 30.300 -0.020 0.000 1.171 21 R HN 0.617 nan 8.270 nan 0.000 0.470 22 G N 3.687 112.482 108.800 -0.008 0.000 2.348 22 G HA2 0.509 4.469 3.960 -0.000 0.000 0.312 22 G HA3 0.509 4.469 3.960 -0.000 0.000 0.312 22 G C -2.545 172.351 174.900 -0.006 0.000 1.126 22 G CA -1.164 43.933 45.100 -0.005 0.000 0.865 22 G HN 0.370 nan 8.290 nan 0.000 0.474 23 P HA 0.447 nan 4.420 nan 0.000 0.217 23 P C -0.320 176.980 177.300 0.001 0.000 1.793 23 P CA -0.395 62.702 63.100 -0.005 0.000 1.236 23 P CB 1.508 33.201 31.700 -0.010 0.000 1.614 24 G N 0.993 109.796 108.800 0.005 0.000 2.160 24 G HA2 0.533 4.493 3.960 -0.000 0.000 0.288 24 G HA3 0.533 4.493 3.960 -0.000 0.000 0.288 24 G C -1.078 173.829 174.900 0.013 0.000 1.335 24 G CA -0.517 44.587 45.100 0.007 0.000 1.249 24 G HN 0.526 nan 8.290 nan 0.000 0.614 25 S N -0.277 115.431 115.700 0.015 0.000 2.816 25 S HA 0.403 4.873 4.470 -0.000 0.000 0.282 25 S C 1.144 175.759 174.600 0.024 0.000 0.867 25 S CA 0.318 58.532 58.200 0.024 0.000 0.886 25 S CB 0.260 63.483 63.200 0.037 0.000 1.115 25 S HN 1.886 nan 8.310 nan 0.000 0.485 26 G N 0.761 109.574 108.800 0.022 0.000 2.505 26 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.220 26 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.220 26 G C 0.532 175.429 174.900 -0.005 0.000 1.145 26 G CA 1.449 46.549 45.100 0.001 0.000 0.761 26 G HN 1.071 nan 8.290 nan 0.000 0.571 27 H N -0.637 118.429 119.070 -0.007 0.000 2.597 27 H HA 0.493 5.049 4.556 -0.000 0.000 0.303 27 H C 0.878 176.198 175.328 -0.013 0.000 1.057 27 H CA 0.284 56.327 56.048 -0.009 0.000 1.261 27 H CB 0.734 30.491 29.762 -0.008 0.000 1.397 27 H HN 0.374 nan 8.280 nan 0.000 0.461 28 G N 3.829 112.754 108.800 0.208 0.000 1.829 28 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.214 28 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.214 28 G C -0.918 174.001 174.900 0.032 0.000 1.627 28 G CA -0.554 44.623 45.100 0.129 0.000 1.390 28 G HN 0.443 nan 8.290 nan 0.000 0.458 29 K N 2.483 122.890 120.400 0.012 0.000 2.954 29 K HA 0.584 4.904 4.320 -0.000 0.000 0.171 29 K C 0.198 176.794 176.600 -0.007 0.000 1.079 29 K CA 0.172 56.451 56.287 -0.014 0.000 0.908 29 K CB 1.062 33.543 32.500 -0.033 0.000 1.142 29 K HN 0.617 nan 8.250 nan 0.000 0.613 30 T N -0.851 113.699 114.554 -0.006 0.000 2.801 30 T HA 0.466 4.816 4.350 -0.000 0.000 0.324 30 T C 1.533 176.232 174.700 -0.003 0.000 1.088 30 T CA -0.309 61.788 62.100 -0.004 0.000 0.975 30 T CB 0.466 69.329 68.868 -0.009 0.000 1.316 30 T HN 0.372 nan 8.240 nan 0.000 0.533 31 A N 1.243 124.062 122.820 -0.002 0.000 4.085 31 A HA -0.380 3.940 4.320 -0.000 0.000 0.359 31 A C 2.322 179.909 177.584 0.005 0.000 1.480 31 A CA 4.303 56.340 52.037 0.000 0.000 1.017 31 A CB -2.605 16.394 19.000 -0.002 0.000 1.158 31 A HN 1.471 nan 8.150 nan 0.000 0.425 32 T N -2.636 111.922 114.554 0.007 0.000 2.668 32 T HA -0.143 4.207 4.350 -0.000 0.000 0.265 32 T C 1.033 175.745 174.700 0.020 0.000 1.041 32 T CA 2.569 64.678 62.100 0.016 0.000 1.160 32 T CB -0.298 68.583 68.868 0.021 0.000 0.857 32 T HN 1.942 nan 8.240 nan 0.000 0.455 33 R N 0.116 120.624 120.500 0.013 0.000 1.650 33 R HA 0.111 4.451 4.340 -0.000 0.000 0.399 33 R C 0.549 176.848 176.300 -0.002 0.000 1.097 33 R CA 0.826 56.930 56.100 0.007 0.000 0.587 33 R CB -1.628 28.681 30.300 0.016 0.000 2.267 33 R HN 1.098 nan 8.270 nan 0.000 0.488 34 G N 3.856 112.625 108.800 -0.051 0.000 2.263 34 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.266 34 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.266 34 G C -0.042 174.692 174.900 -0.277 0.000 0.817 34 G CA 1.645 46.646 45.100 -0.165 0.000 1.111 34 G HN 1.043 nan 8.290 nan 0.000 0.445 35 H N -1.860 117.214 119.070 0.007 0.000 2.988 35 H HA 0.030 4.586 4.556 -0.000 0.000 0.206 35 H C 0.635 175.965 175.328 0.004 0.000 1.230 35 H CA -0.004 56.047 56.048 0.005 0.000 1.190 35 H CB -0.516 29.249 29.762 0.006 0.000 1.799 35 H HN 0.698 nan 8.280 nan 0.000 0.352 36 K N -1.465 119.027 120.400 0.155 0.000 1.651 36 K HA 0.019 4.339 4.320 -0.000 0.000 0.834 36 K C 0.646 177.276 176.600 0.051 0.000 2.110 36 K CA 1.020 57.349 56.287 0.070 0.000 1.429 36 K CB -1.602 30.937 32.500 0.064 0.000 2.697 36 K HN 1.441 nan 8.250 nan 0.000 0.201 37 G N 0.002 108.820 108.800 0.030 0.000 2.870 37 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 37 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 37 G C 0.265 175.172 174.900 0.012 0.000 0.973 37 G CA 0.710 45.823 45.100 0.021 0.000 0.807 37 G HN 0.706 nan 8.290 nan 0.000 0.573 38 Q N -1.136 118.670 119.800 0.010 0.000 1.989 38 Q HA 0.756 5.096 4.340 -0.000 0.000 0.166 38 Q C -0.156 175.846 176.000 0.003 0.000 0.536 38 Q CA -0.276 55.529 55.803 0.004 0.000 0.651 38 Q CB 0.979 29.718 28.738 0.001 0.000 1.468 38 Q HN 0.005 nan 8.270 nan 0.000 0.350 39 K N -0.472 119.928 120.400 0.000 0.000 2.738 39 K HA 0.134 4.454 4.320 -0.000 0.000 0.278 39 K C -1.502 175.095 176.600 -0.005 0.000 1.069 39 K CA 0.599 56.886 56.287 -0.001 0.000 0.942 39 K CB 1.538 34.036 32.500 -0.003 0.000 1.381 39 K HN 0.538 nan 8.250 nan 0.000 0.399 40 S N 2.030 117.727 115.700 -0.005 0.000 3.624 40 S HA -0.085 4.385 4.470 -0.000 0.000 0.282 40 S C -1.170 173.427 174.600 -0.006 0.000 1.228 40 S CA 0.532 58.727 58.200 -0.008 0.000 0.782 40 S CB -0.462 62.731 63.200 -0.012 0.000 0.953 40 S HN 0.469 nan 8.310 nan 0.000 0.637 41 R N 1.160 121.660 120.500 -0.000 0.000 2.607 41 R HA 0.567 4.907 4.340 -0.000 0.000 0.278 41 R C 0.378 176.683 176.300 0.008 0.000 1.637 41 R CA 0.202 56.305 56.100 0.006 0.000 1.325 41 R CB 0.614 30.921 30.300 0.012 0.000 1.211 41 R HN 0.375 nan 8.270 nan 0.000 0.565 42 S N -1.490 114.214 115.700 0.006 0.000 3.897 42 S HA 0.127 4.597 4.470 -0.000 0.000 0.214 42 S C 1.108 175.711 174.600 0.005 0.000 1.102 42 S CA 0.275 58.478 58.200 0.005 0.000 1.116 42 S CB 0.689 63.889 63.200 0.001 0.000 1.288 42 S HN 0.464 nan 8.310 nan 0.000 0.458 43 G N 0.548 109.349 108.800 0.002 0.000 3.102 43 G HA2 0.609 4.569 3.960 -0.000 0.000 0.204 43 G HA3 0.609 4.569 3.960 -0.000 0.000 0.204 43 G C 0.435 175.336 174.900 0.002 0.000 1.155 43 G CA 0.429 45.531 45.100 0.002 0.000 0.931 43 G HN 1.299 nan 8.290 nan 0.000 0.691 44 G N -0.793 108.007 108.800 0.000 0.000 2.361 44 G HA2 0.234 4.194 3.960 -0.000 0.000 0.331 44 G HA3 0.234 4.194 3.960 -0.000 0.000 0.331 44 G C -1.037 173.859 174.900 -0.007 0.000 1.324 44 G CA -0.593 44.507 45.100 0.000 0.000 0.984 44 G HN 0.333 nan 8.290 nan 0.000 0.586 45 L N -1.005 120.217 121.223 -0.003 0.000 2.849 45 L HA 0.644 4.984 4.340 -0.000 0.000 0.230 45 L C 1.681 178.545 176.870 -0.010 0.000 1.589 45 L CA -0.799 54.036 54.840 -0.009 0.000 1.664 45 L CB 1.065 43.125 42.059 0.001 0.000 2.392 45 L HN 0.686 nan 8.230 nan 0.000 0.586 46 K N -1.161 119.240 120.400 0.001 0.000 2.380 46 K HA 0.146 4.466 4.320 -0.000 0.000 0.198 46 K C -0.368 176.333 176.600 0.168 0.000 1.070 46 K CA 0.146 56.438 56.287 0.009 0.000 1.040 46 K CB 0.862 33.275 32.500 -0.145 0.000 0.903 46 K HN 0.474 nan 8.250 nan 0.000 0.549 47 D N -1.693 118.786 120.400 0.132 0.000 1.952 47 D HA -0.041 4.599 4.640 -0.000 0.000 0.047 47 D C -1.566 174.776 176.300 0.069 0.000 1.444 47 D CA 0.047 54.127 54.000 0.133 0.000 0.875 47 D CB -0.438 40.483 40.800 0.201 0.000 3.060 47 D HN -0.070 nan 8.370 nan 0.000 0.193 48 P HA 0.143 nan 4.420 nan 0.000 0.216 48 P C 1.010 178.346 177.300 0.060 0.000 1.154 48 P CA 0.618 63.763 63.100 0.076 0.000 0.857 48 P CB 1.059 32.786 31.700 0.044 0.000 0.787 49 R N -0.077 120.437 120.500 0.024 0.000 3.578 49 R HA -0.310 4.030 4.340 -0.000 0.000 0.449 49 R C 2.418 178.703 176.300 -0.025 0.000 0.525 49 R CA 3.225 59.321 56.100 -0.006 0.000 0.417 49 R CB -1.407 28.881 30.300 -0.020 0.000 0.599 49 R HN 0.405 nan 8.270 nan 0.000 0.268 50 R N -0.430 120.027 120.500 -0.070 0.000 2.072 50 R HA 0.137 4.477 4.340 -0.000 0.000 0.214 50 R C 1.074 177.350 176.300 -0.041 0.000 1.168 50 R CA 0.091 56.117 56.100 -0.124 0.000 1.020 50 R CB -0.620 29.507 30.300 -0.289 0.000 0.914 50 R HN 0.030 nan 8.270 nan 0.000 0.449 51 F N 2.686 122.634 119.950 -0.003 0.000 2.696 51 F HA -0.035 4.492 4.527 -0.000 0.000 0.319 51 F C 0.731 176.528 175.800 -0.004 0.000 1.218 51 F CA 0.705 58.703 58.000 -0.004 0.000 1.369 51 F CB -0.056 38.942 39.000 -0.004 0.000 1.111 51 F HN 0.217 nan 8.300 nan 0.000 0.615 52 E N -0.515 119.856 120.200 0.286 0.000 8.669 52 E HA -0.052 4.298 4.350 -0.000 0.000 0.467 52 E C 0.586 177.229 176.600 0.072 0.000 1.136 52 E CA 1.295 57.764 56.400 0.115 0.000 1.973 52 E CB -1.224 28.512 29.700 0.060 0.000 1.007 52 E HN 0.927 nan 8.360 nan 0.000 0.345 53 G N -0.359 108.465 108.800 0.040 0.000 4.241 53 G HA2 0.336 4.296 3.960 -0.000 0.000 0.193 53 G HA3 0.336 4.296 3.960 -0.000 0.000 0.193 53 G C 0.800 175.709 174.900 0.015 0.000 1.789 53 G CA 0.792 45.907 45.100 0.025 0.000 1.025 53 G HN 1.728 nan 8.290 nan 0.000 0.346 54 G N -0.054 108.760 108.800 0.024 0.000 2.183 54 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.168 54 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.168 54 G C 0.554 175.466 174.900 0.020 0.000 1.008 54 G CA 1.273 46.380 45.100 0.012 0.000 0.677 54 G HN 0.705 nan 8.290 nan 0.000 0.498 55 R N 0.112 120.629 120.500 0.028 0.000 0.931 55 R HA 0.571 4.911 4.340 -0.000 0.000 0.071 55 R C 1.281 177.600 176.300 0.033 0.000 0.967 55 R CA 0.790 56.905 56.100 0.025 0.000 2.105 55 R CB -0.025 30.289 30.300 0.023 0.000 0.777 55 R HN 0.152 nan 8.270 nan 0.000 0.745 56 S N -0.700 115.018 115.700 0.031 0.000 2.847 56 S HA 0.066 4.536 4.470 -0.000 0.000 0.254 56 S C 0.235 174.852 174.600 0.029 0.000 1.039 56 S CA 0.316 58.534 58.200 0.030 0.000 1.113 56 S CB 0.884 64.095 63.200 0.019 0.000 1.092 56 S HN 0.865 nan 8.310 nan 0.000 0.620 57 T N 0.670 115.245 114.554 0.035 0.000 13.499 57 T HA -0.332 4.018 4.350 -0.000 0.000 0.419 57 T C 0.492 175.199 174.700 0.013 0.000 1.441 57 T CA 2.101 64.218 62.100 0.029 0.000 2.353 57 T CB -1.593 67.292 68.868 0.029 0.000 2.795 57 T HN 0.507 nan 8.240 nan 0.000 0.547 58 T N 0.647 115.204 114.554 0.005 0.000 4.838 58 T HA 0.440 4.790 4.350 -0.000 0.000 0.168 58 T C -0.127 174.568 174.700 -0.009 0.000 0.746 58 T CA 0.157 62.256 62.100 -0.002 0.000 1.064 58 T CB -0.025 68.841 68.868 -0.004 0.000 0.863 58 T HN 0.658 nan 8.240 nan 0.000 0.466 59 L N 1.026 122.246 121.223 -0.006 0.000 2.910 59 L HA 0.511 4.851 4.340 -0.000 0.000 0.252 59 L C 1.637 178.505 176.870 -0.004 0.000 1.195 59 L CA 0.170 55.003 54.840 -0.011 0.000 1.003 59 L CB -0.055 41.998 42.059 -0.010 0.000 1.328 59 L HN 0.400 nan 8.230 nan 0.000 0.540 60 M N -0.445 119.155 119.600 -0.001 0.000 2.447 60 M HA 0.076 4.556 4.480 -0.000 0.000 0.264 60 M C 0.371 176.670 176.300 -0.002 0.000 1.095 60 M CA 0.252 55.552 55.300 0.001 0.000 1.125 60 M CB -0.021 32.581 32.600 0.002 0.000 1.389 60 M HN 0.202 nan 8.290 nan 0.000 0.459 61 R N 2.520 123.017 120.500 -0.004 0.000 2.537 61 R HA 0.309 4.649 4.340 -0.000 0.000 0.280 61 R C -0.164 176.132 176.300 -0.005 0.000 1.058 61 R CA -0.004 56.093 56.100 -0.005 0.000 1.057 61 R CB -0.550 29.745 30.300 -0.007 0.000 0.973 61 R HN 0.274 nan 8.270 nan 0.000 0.438 62 L N 0.332 121.553 121.223 -0.004 0.000 2.379 62 L HA 0.685 5.025 4.340 -0.000 0.000 0.269 62 L C -1.733 175.134 176.870 -0.004 0.000 1.084 62 L CA -1.993 52.845 54.840 -0.004 0.000 0.802 62 L CB 1.061 43.118 42.059 -0.002 0.000 1.175 62 L HN 0.589 nan 8.230 nan 0.000 0.448 63 P HA 0.199 nan 4.420 nan 0.000 0.212 63 P C -0.102 177.196 177.300 -0.003 0.000 1.860 63 P CA -0.497 62.600 63.100 -0.005 0.000 1.135 63 P CB 1.101 32.797 31.700 -0.006 0.000 1.801 64 K N 2.899 123.297 120.400 -0.003 0.000 2.504 64 K HA -0.093 4.227 4.320 -0.000 0.000 0.195 64 K C 0.721 177.321 176.600 -0.001 0.000 1.036 64 K CA 0.225 56.511 56.287 -0.002 0.000 0.984 64 K CB 0.022 32.521 32.500 -0.001 0.000 0.788 64 K HN 0.231 nan 8.250 nan 0.000 0.488 65 R N 1.622 122.121 120.500 -0.002 0.000 4.113 65 R HA 0.060 4.400 4.340 -0.000 0.000 0.179 65 R C 0.068 176.367 176.300 -0.002 0.000 1.781 65 R CA -0.000 56.099 56.100 -0.002 0.000 1.402 65 R CB -0.712 29.586 30.300 -0.004 0.000 1.375 65 R HN 0.254 nan 8.270 nan 0.000 0.786 66 G N 1.279 110.078 108.800 -0.001 0.000 2.621 66 G HA2 0.250 4.210 3.960 -0.000 0.000 0.271 66 G HA3 0.250 4.210 3.960 -0.000 0.000 0.271 66 G C -0.058 174.841 174.900 -0.000 0.000 1.236 66 G CA -0.457 44.642 45.100 -0.001 0.000 0.958 66 G HN 0.688 nan 8.290 nan 0.000 0.512 67 M N -0.660 118.940 119.600 -0.000 0.000 3.222 67 M HA -0.160 4.320 4.480 -0.000 0.000 0.177 67 M C 1.022 177.321 176.300 -0.001 0.000 1.266 67 M CA 0.232 55.532 55.300 0.000 0.000 0.823 67 M CB -1.223 31.378 32.600 0.002 0.000 1.324 67 M HN 0.793 nan 8.290 nan 0.000 0.680 68 Q N 0.635 120.433 119.800 -0.002 0.000 2.062 68 Q HA 0.402 4.742 4.340 -0.000 0.000 0.196 68 Q C 1.067 177.065 176.000 -0.003 0.000 0.967 68 Q CA 0.938 56.739 55.803 -0.003 0.000 0.832 68 Q CB 0.436 29.172 28.738 -0.004 0.000 0.899 68 Q HN 0.926 nan 8.270 nan 0.000 0.442 69 G N 0.294 109.092 108.800 -0.003 0.000 2.306 69 G HA2 0.024 3.984 3.960 -0.000 0.000 0.340 69 G HA3 0.024 3.984 3.960 -0.000 0.000 0.340 69 G C -1.702 173.196 174.900 -0.003 0.000 1.630 69 G CA -0.931 44.167 45.100 -0.003 0.000 0.937 69 G HN 0.001 nan 8.290 nan 0.000 0.693 70 Q N -0.306 119.492 119.800 -0.003 0.000 2.249 70 Q HA 0.615 4.955 4.340 -0.000 0.000 0.226 70 Q C 1.553 177.550 176.000 -0.004 0.000 0.983 70 Q CA 0.258 56.059 55.803 -0.003 0.000 0.930 70 Q CB 1.725 30.461 28.738 -0.003 0.000 1.193 70 Q HN 1.166 nan 8.270 nan 0.000 0.508 71 V N 2.235 122.147 119.914 -0.004 0.000 2.343 71 V HA -0.124 3.996 4.120 -0.000 0.000 0.247 71 V C -1.086 175.004 176.094 -0.006 0.000 1.051 71 V CA 1.617 63.914 62.300 -0.005 0.000 1.036 71 V CB -1.042 30.778 31.823 -0.004 0.000 0.654 71 V HN 0.873 nan 8.190 nan 0.000 0.451 72 P HA 0.133 nan 4.420 nan 0.000 0.220 72 P C 0.623 177.918 177.300 -0.009 0.000 1.144 72 P CA 1.582 64.678 63.100 -0.007 0.000 0.800 72 P CB -0.429 31.266 31.700 -0.007 0.000 0.772 73 G N -0.497 108.298 108.800 -0.009 0.000 2.408 73 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.682 73 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.682 73 G C -1.082 173.811 174.900 -0.011 0.000 1.303 73 G CA -0.501 44.592 45.100 -0.011 0.000 0.966 73 G HN 0.377 nan 8.290 nan 0.000 0.560 74 E N -0.931 119.262 120.200 -0.013 0.000 2.408 74 E HA 0.470 4.820 4.350 -0.000 0.000 0.259 74 E C -0.227 176.364 176.600 -0.015 0.000 1.110 74 E CA -0.492 55.901 56.400 -0.012 0.000 0.929 74 E CB 0.861 30.553 29.700 -0.014 0.000 0.971 74 E HN 0.442 nan 8.360 nan 0.000 0.438 75 I N 1.979 122.542 120.570 -0.012 0.000 2.342 75 I HA 0.076 4.246 4.170 -0.000 0.000 0.291 75 I C 0.154 176.259 176.117 -0.020 0.000 1.010 75 I CA -0.520 60.772 61.300 -0.013 0.000 1.308 75 I CB 1.058 39.055 38.000 -0.006 0.000 1.400 75 I HN 0.468 nan 8.210 nan 0.000 0.488 76 K N 7.534 127.916 120.400 -0.029 0.000 2.351 76 K HA 0.195 4.515 4.320 -0.000 0.000 0.287 76 K C -0.292 176.285 176.600 -0.037 0.000 1.068 76 K CA 0.169 56.429 56.287 -0.046 0.000 0.998 76 K CB 0.036 32.503 32.500 -0.054 0.000 0.968 76 K HN 0.665 nan 8.250 nan 0.000 0.464 77 R N 3.719 124.197 120.500 -0.036 0.000 2.698 77 R HA 0.545 4.885 4.340 -0.000 0.000 0.275 77 R C -2.580 173.714 176.300 -0.010 0.000 1.001 77 R CA -1.756 54.337 56.100 -0.011 0.000 0.896 77 R CB 0.864 31.171 30.300 0.013 0.000 1.218 77 R HN 0.315 nan 8.270 nan 0.000 0.462 78 P HA 0.044 nan 4.420 nan 0.000 0.265 78 P C -1.123 176.185 177.300 0.012 0.000 1.222 78 P CA -0.060 63.118 63.100 0.130 0.000 0.767 78 P CB 0.493 32.252 31.700 0.098 0.000 0.801 79 R N 2.609 123.171 120.500 0.103 0.000 2.368 79 R HA 0.532 4.872 4.340 -0.000 0.000 0.302 79 R C -0.676 175.550 176.300 -0.122 0.000 1.002 79 R CA -0.804 55.310 56.100 0.023 0.000 0.929 79 R CB 0.514 30.850 30.300 0.060 0.000 1.073 79 R HN 0.275 nan 8.270 nan 0.000 0.464 80 Y N 0.873 121.178 120.300 0.009 0.000 2.334 80 Y HA 0.235 4.785 4.550 -0.000 0.000 0.328 80 Y C 0.201 176.090 175.900 -0.019 0.000 1.130 80 Y CA -0.405 57.670 58.100 -0.041 0.000 1.163 80 Y CB 2.022 40.455 38.460 -0.044 0.000 1.207 80 Y HN 0.585 nan 8.280 nan 0.000 0.471 81 Q N 1.937 121.820 119.800 0.140 0.000 2.321 81 Q HA 0.559 4.899 4.340 -0.000 0.000 0.270 81 Q C -0.195 175.841 176.000 0.060 0.000 1.032 81 Q CA -0.732 55.119 55.803 0.080 0.000 0.784 81 Q CB 1.533 30.301 28.738 0.050 0.000 1.264 81 Q HN 0.933 nan 8.270 nan 0.000 0.448 82 G N 1.075 109.897 108.800 0.037 0.000 2.611 82 G HA2 0.439 4.399 3.960 -0.000 0.000 0.273 82 G HA3 0.439 4.399 3.960 -0.000 0.000 0.273 82 G C -0.811 174.090 174.900 0.002 0.000 1.305 82 G CA 0.036 45.140 45.100 0.008 0.000 1.010 82 G HN 0.947 nan 8.290 nan 0.000 0.509 83 V N -0.062 119.844 119.914 -0.012 0.000 3.019 83 V HA 0.167 4.287 4.120 -0.000 0.000 0.248 83 V C -0.519 175.561 176.094 -0.023 0.000 1.660 83 V CA -0.949 61.344 62.300 -0.011 0.000 0.874 83 V CB 0.054 31.874 31.823 -0.005 0.000 1.161 83 V HN 0.927 nan 8.190 nan 0.000 0.491 84 N N 4.474 123.163 118.700 -0.018 0.000 2.326 84 N HA 0.318 5.058 4.740 -0.000 0.000 0.239 84 N C 1.130 176.621 175.510 -0.031 0.000 1.301 84 N CA 0.135 53.173 53.050 -0.020 0.000 0.909 84 N CB 1.194 39.672 38.487 -0.015 0.000 1.156 84 N HN 0.690 nan 8.380 nan 0.000 0.462 85 L N 1.480 122.687 121.223 -0.026 0.000 2.017 85 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 85 L C 2.224 179.058 176.870 -0.060 0.000 1.073 85 L CA 1.413 56.230 54.840 -0.039 0.000 0.745 85 L CB -0.453 41.594 42.059 -0.021 0.000 0.894 85 L HN 0.548 nan 8.230 nan 0.000 0.432 86 K N 0.120 120.494 120.400 -0.044 0.000 2.148 86 K HA -0.270 4.050 4.320 -0.000 0.000 0.213 86 K C 1.568 178.129 176.600 -0.065 0.000 1.050 86 K CA 2.068 58.328 56.287 -0.045 0.000 0.932 86 K CB -0.480 32.003 32.500 -0.028 0.000 0.717 86 K HN 0.453 nan 8.250 nan 0.000 0.462 87 D N 0.788 121.148 120.400 -0.067 0.000 2.087 87 D HA -0.135 4.505 4.640 -0.000 0.000 0.210 87 D C 1.994 178.179 176.300 -0.191 0.000 0.973 87 D CA 0.995 54.945 54.000 -0.083 0.000 0.882 87 D CB -0.555 40.217 40.800 -0.047 0.000 1.019 87 D HN -0.047 nan 8.370 nan 0.000 0.450 88 L N 1.617 122.691 121.223 -0.247 0.000 2.195 88 L HA -0.331 4.009 4.340 -0.000 0.000 0.225 88 L C 2.549 179.075 176.870 -0.573 0.000 1.096 88 L CA 2.062 56.616 54.840 -0.476 0.000 0.814 88 L CB -1.310 40.591 42.059 -0.263 0.000 0.901 88 L HN 0.088 nan 8.230 nan 0.000 0.446 89 A N -0.799 121.842 122.820 -0.298 0.000 1.944 89 A HA -0.412 3.908 4.320 -0.000 0.000 0.222 89 A C 2.424 179.861 177.584 -0.244 0.000 1.237 89 A CA 2.606 54.516 52.037 -0.211 0.000 0.668 89 A CB -0.804 18.125 19.000 -0.118 0.000 0.830 89 A HN 0.496 nan 8.150 nan 0.000 0.471 90 R N -0.826 119.508 120.500 -0.277 0.000 2.190 90 R HA -0.225 4.115 4.340 -0.000 0.000 0.255 90 R C -0.068 176.238 176.300 0.010 0.000 1.143 90 R CA 2.053 58.078 56.100 -0.124 0.000 0.965 90 R CB -0.385 29.894 30.300 -0.034 0.000 0.889 90 R HN 0.663 nan 8.270 nan 0.000 0.448 91 F N -1.537 118.417 119.950 0.007 0.000 2.588 91 F HA 0.568 5.094 4.527 -0.000 0.000 0.314 91 F C -0.292 175.513 175.800 0.008 0.000 1.069 91 F CA -1.690 56.315 58.000 0.007 0.000 0.931 91 F CB 1.180 40.184 39.000 0.006 0.000 1.260 91 F HN -0.228 nan 8.300 nan 0.000 0.465 92 E N 0.454 120.779 120.200 0.208 0.000 2.302 92 E HA 0.740 5.090 4.350 -0.000 0.000 0.255 92 E C 0.499 177.188 176.600 0.147 0.000 1.099 92 E CA 0.311 56.783 56.400 0.121 0.000 0.929 92 E CB 1.345 31.089 29.700 0.073 0.000 1.203 92 E HN 1.173 nan 8.360 nan 0.000 0.459 93 G N 0.882 109.739 108.800 0.094 0.000 2.484 93 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.225 93 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.225 93 G C -0.843 174.111 174.900 0.090 0.000 1.250 93 G CA -0.007 45.142 45.100 0.081 0.000 0.926 93 G HN 0.657 nan 8.290 nan 0.000 0.581 94 E N -0.034 120.217 120.200 0.085 0.000 2.114 94 E HA 0.507 4.857 4.350 -0.000 0.000 0.266 94 E C 0.438 177.107 176.600 0.114 0.000 0.896 94 E CA -0.519 55.932 56.400 0.084 0.000 0.750 94 E CB 1.363 31.095 29.700 0.052 0.000 1.121 94 E HN 1.283 nan 8.360 nan 0.000 0.413 95 V N 2.849 122.858 119.914 0.159 0.000 2.649 95 V HA 0.698 4.818 4.120 -0.000 0.000 0.292 95 V C -0.215 175.951 176.094 0.120 0.000 1.055 95 V CA 0.411 62.842 62.300 0.219 0.000 1.023 95 V CB 1.131 33.131 31.823 0.296 0.000 0.992 95 V HN 0.772 nan 8.190 nan 0.000 0.480 96 T N 2.516 117.126 114.554 0.093 0.000 2.816 96 T HA 0.702 5.052 4.350 -0.000 0.000 0.299 96 T C -3.134 171.586 174.700 0.033 0.000 1.230 96 T CA -1.773 60.350 62.100 0.038 0.000 1.007 96 T CB 1.668 70.546 68.868 0.016 0.000 1.289 96 T HN 0.561 nan 8.240 nan 0.000 0.508 97 P HA 0.368 nan 4.420 nan 0.000 0.275 97 P C 0.594 177.910 177.300 0.026 0.000 1.270 97 P CA 0.408 63.527 63.100 0.032 0.000 0.791 97 P CB 0.312 32.043 31.700 0.052 0.000 1.089 98 E N -1.012 119.206 120.200 0.029 0.000 4.908 98 E HA -0.274 4.076 4.350 -0.000 0.000 0.164 98 E C 0.907 177.502 176.600 -0.009 0.000 1.196 98 E CA 1.890 58.299 56.400 0.015 0.000 2.347 98 E CB -2.147 27.561 29.700 0.014 0.000 1.786 98 E HN 0.314 nan 8.360 nan 0.000 0.456 99 L N 0.283 121.494 121.223 -0.020 0.000 2.217 99 L HA 0.124 4.464 4.340 -0.000 0.000 0.211 99 L C 2.237 179.062 176.870 -0.075 0.000 1.107 99 L CA 1.205 56.001 54.840 -0.074 0.000 0.783 99 L CB -0.098 41.913 42.059 -0.079 0.000 0.919 99 L HN 0.410 nan 8.230 nan 0.000 0.442 100 L N -1.169 120.063 121.223 0.016 0.000 2.307 100 L HA -0.072 4.268 4.340 -0.000 0.000 0.211 100 L C 2.475 179.376 176.870 0.050 0.000 1.099 100 L CA 0.785 55.672 54.840 0.080 0.000 0.816 100 L CB -0.153 41.975 42.059 0.115 0.000 0.952 100 L HN 0.280 nan 8.230 nan 0.000 0.455 101 V N -1.662 118.269 119.914 0.028 0.000 2.323 101 V HA -0.146 3.974 4.120 -0.000 0.000 0.244 101 V C 1.976 178.074 176.094 0.007 0.000 1.041 101 V CA 0.898 63.212 62.300 0.024 0.000 1.025 101 V CB -0.714 31.124 31.823 0.024 0.000 0.656 101 V HN 0.360 nan 8.190 nan 0.000 0.451 102 R N 0.903 121.395 120.500 -0.014 0.000 4.160 102 R HA 0.427 4.767 4.340 -0.000 0.000 0.216 102 R C 0.432 176.702 176.300 -0.050 0.000 2.009 102 R CA 0.696 56.777 56.100 -0.031 0.000 1.664 102 R CB -0.549 29.724 30.300 -0.045 0.000 1.216 102 R HN 0.780 nan 8.270 nan 0.000 0.648 103 A N -1.671 121.138 122.820 -0.019 0.000 1.565 103 A HA 0.349 4.669 4.320 -0.000 0.000 0.157 103 A C 0.736 178.345 177.584 0.042 0.000 1.542 103 A CA 0.084 52.119 52.037 -0.003 0.000 2.830 103 A CB -0.533 18.455 19.000 -0.021 0.000 3.033 103 A HN 0.376 nan 8.150 nan 0.000 1.309 104 G N 0.091 108.940 108.800 0.082 0.000 2.593 104 G HA2 0.480 4.440 3.960 -0.000 0.000 0.212 104 G HA3 0.480 4.440 3.960 -0.000 0.000 0.212 104 G C 0.402 175.336 174.900 0.057 0.000 1.934 104 G CA 0.372 45.517 45.100 0.074 0.000 0.861 104 G HN 0.481 nan 8.290 nan 0.000 0.629 105 L N -0.496 120.764 121.223 0.062 0.000 2.505 105 L HA 0.560 4.900 4.340 -0.000 0.000 0.226 105 L C 1.246 178.144 176.870 0.047 0.000 1.211 105 L CA 0.085 54.953 54.840 0.047 0.000 0.828 105 L CB 0.370 42.454 42.059 0.041 0.000 1.331 105 L HN 0.405 nan 8.230 nan 0.000 0.513 106 L N -1.140 120.107 121.223 0.040 0.000 3.965 106 L HA -0.303 4.037 4.340 -0.000 0.000 0.054 106 L C 0.054 176.947 176.870 0.038 0.000 4.217 106 L CA 2.003 56.867 54.840 0.040 0.000 0.722 106 L CB -1.206 40.880 42.059 0.045 0.000 3.465 106 L HN 0.931 nan 8.230 nan 0.000 0.992 107 K N 0.676 121.097 120.400 0.036 0.000 5.128 107 K HA -0.303 4.017 4.320 -0.000 0.000 0.371 107 K C 0.501 177.122 176.600 0.034 0.000 0.786 107 K CA 0.984 57.289 56.287 0.030 0.000 0.982 107 K CB -1.060 31.454 32.500 0.023 0.000 1.986 107 K HN 0.617 nan 8.250 nan 0.000 0.340 108 K N -0.129 120.298 120.400 0.044 0.000 3.548 108 K HA -0.256 4.064 4.320 -0.000 0.000 0.303 108 K C 1.568 178.212 176.600 0.074 0.000 1.234 108 K CA 1.953 58.273 56.287 0.054 0.000 1.024 108 K CB -1.992 30.524 32.500 0.027 0.000 1.306 108 K HN 0.882 nan 8.250 nan 0.000 0.423 109 G N -0.166 108.671 108.800 0.062 0.000 2.591 109 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 109 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 109 G C 0.139 175.116 174.900 0.128 0.000 1.113 109 G CA 0.918 46.059 45.100 0.068 0.000 0.740 109 G HN 0.470 nan 8.290 nan 0.000 0.569 110 Y N -1.425 118.835 120.300 -0.066 0.000 2.526 110 Y HA -0.262 4.288 4.550 -0.000 0.000 0.022 110 Y C 0.585 176.376 175.900 -0.181 0.000 1.721 110 Y CA 0.069 58.091 58.100 -0.130 0.000 1.405 110 Y CB -0.461 37.904 38.460 -0.158 0.000 2.052 110 Y HN 0.614 nan 8.280 nan 0.000 0.257 111 R N 1.633 121.628 120.500 -0.843 0.000 2.002 111 R HA -0.151 4.189 4.340 -0.000 0.000 0.346 111 R C -0.679 175.551 176.300 -0.116 0.000 1.193 111 R CA 0.586 56.200 56.100 -0.811 0.000 1.111 111 R CB -0.470 29.057 30.300 -1.289 0.000 3.159 111 R HN 0.565 nan 8.270 nan 0.000 0.494 112 L N 3.189 124.537 121.223 0.208 0.000 2.380 112 L HA 0.303 4.643 4.340 -0.000 0.000 0.273 112 L C 0.193 177.125 176.870 0.103 0.000 1.138 112 L CA 0.652 55.575 54.840 0.137 0.000 0.832 112 L CB 1.070 43.181 42.059 0.085 0.000 1.124 112 L HN 0.623 nan 8.230 nan 0.000 0.454 113 K N 5.767 126.168 120.400 0.001 0.000 2.705 113 K HA 0.273 4.593 4.320 -0.000 0.000 0.238 113 K C -0.675 175.826 176.600 -0.167 0.000 0.996 113 K CA -0.666 55.555 56.287 -0.109 0.000 1.007 113 K CB 1.121 33.592 32.500 -0.048 0.000 1.206 113 K HN 0.553 nan 8.250 nan 0.000 0.488 114 I N 5.505 125.883 120.570 -0.320 0.000 2.882 114 I HA 0.354 4.524 4.170 -0.000 0.000 0.286 114 I C -0.586 175.457 176.117 -0.123 0.000 1.139 114 I CA 0.311 61.483 61.300 -0.213 0.000 1.379 114 I CB 0.461 38.308 38.000 -0.256 0.000 1.410 114 I HN 0.779 nan 8.210 nan 0.000 0.594 115 L N 3.117 124.319 121.223 -0.036 0.000 2.697 115 L HA 0.630 4.970 4.340 -0.000 0.000 0.311 115 L C 0.460 177.335 176.870 0.007 0.000 0.742 115 L CA -0.758 54.084 54.840 0.003 0.000 1.131 115 L CB -0.109 41.940 42.059 -0.016 0.000 1.701 115 L HN 1.118 nan 8.230 nan 0.000 0.339 116 G N 0.538 109.341 108.800 0.005 0.000 2.522 116 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.436 116 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.436 116 G C -0.146 174.755 174.900 0.001 0.000 1.353 116 G CA 0.812 45.913 45.100 0.002 0.000 0.917 116 G HN 0.999 nan 8.290 nan 0.000 0.527 117 E N 0.553 120.751 120.200 -0.003 0.000 2.422 117 E HA 0.441 4.791 4.350 -0.000 0.000 0.260 117 E C 0.704 177.298 176.600 -0.010 0.000 1.108 117 E CA 0.650 57.047 56.400 -0.005 0.000 0.943 117 E CB 0.377 30.073 29.700 -0.006 0.000 0.961 117 E HN 1.877 nan 8.360 nan 0.000 0.443 118 G N 0.985 109.778 108.800 -0.011 0.000 2.497 118 G HA2 -0.103 3.856 3.960 -0.000 0.000 0.686 118 G HA3 -0.103 3.856 3.960 -0.000 0.000 0.686 118 G C -1.172 173.719 174.900 -0.016 0.000 1.288 118 G CA -0.973 44.117 45.100 -0.017 0.000 0.899 118 G HN 0.338 nan 8.290 nan 0.000 0.608 119 E N -0.044 120.144 120.200 -0.021 0.000 2.266 119 E HA 0.652 5.002 4.350 -0.000 0.000 0.277 119 E C 1.002 177.589 176.600 -0.021 0.000 1.018 119 E CA 0.303 56.692 56.400 -0.018 0.000 0.840 119 E CB 1.598 31.287 29.700 -0.019 0.000 1.082 119 E HN 1.098 nan 8.360 nan 0.000 0.395 120 A N 3.189 126.002 122.820 -0.013 0.000 2.327 120 A HA 0.423 4.743 4.320 -0.000 0.000 0.255 120 A C 0.020 177.594 177.584 -0.017 0.000 1.099 120 A CA 0.036 52.067 52.037 -0.010 0.000 0.801 120 A CB 0.485 19.483 19.000 -0.003 0.000 1.062 120 A HN 0.516 nan 8.150 nan 0.000 0.496 121 K N -0.190 120.201 120.400 -0.015 0.000 2.527 121 K HA 0.381 4.701 4.320 -0.000 0.000 0.260 121 K C -2.971 173.624 176.600 -0.008 0.000 0.937 121 K CA -1.714 54.563 56.287 -0.017 0.000 0.826 121 K CB 2.269 34.751 32.500 -0.030 0.000 1.359 121 K HN 0.248 nan 8.250 nan 0.000 0.434 122 P HA 0.006 nan 4.420 nan 0.000 0.262 122 P C -1.574 175.731 177.300 0.007 0.000 1.455 122 P CA 0.049 63.148 63.100 -0.001 0.000 1.217 122 P CB -0.201 31.498 31.700 -0.001 0.000 1.625 123 L N 0.003 121.233 121.223 0.012 0.000 2.592 123 L HA 0.527 4.867 4.340 -0.000 0.000 0.258 123 L C -0.694 176.197 176.870 0.035 0.000 0.926 123 L CA -1.209 53.647 54.840 0.027 0.000 0.885 123 L CB 0.981 43.061 42.059 0.034 0.000 1.380 123 L HN -0.257 nan 8.230 nan 0.000 0.415 124 K N 1.765 122.188 120.400 0.039 0.000 2.382 124 K HA 0.613 4.933 4.320 -0.000 0.000 0.275 124 K C -0.338 176.307 176.600 0.075 0.000 1.009 124 K CA -0.184 56.129 56.287 0.044 0.000 0.970 124 K CB 1.725 34.245 32.500 0.034 0.000 0.934 124 K HN 0.856 nan 8.250 nan 0.000 0.479 125 V N -0.016 119.962 119.914 0.107 0.000 2.447 125 V HA 0.330 4.449 4.120 -0.000 0.000 0.292 125 V C -0.354 175.852 176.094 0.188 0.000 1.021 125 V CA -1.070 61.321 62.300 0.152 0.000 0.850 125 V CB 1.612 33.558 31.823 0.205 0.000 1.005 125 V HN 0.284 nan 8.190 nan 0.000 0.426 126 V N 5.402 125.369 119.914 0.089 0.000 2.408 126 V HA 0.849 4.969 4.120 -0.000 0.000 0.267 126 V C 0.841 176.894 176.094 -0.068 0.000 1.047 126 V CA 0.885 63.207 62.300 0.037 0.000 0.937 126 V CB 0.279 32.094 31.823 -0.013 0.000 0.999 126 V HN 1.354 nan 8.190 nan 0.000 0.472 127 A N 3.507 126.264 122.820 -0.106 0.000 2.539 127 A HA 0.757 5.077 4.320 -0.000 0.000 0.272 127 A C 0.358 177.694 177.584 -0.414 0.000 1.286 127 A CA -0.376 51.452 52.037 -0.348 0.000 0.792 127 A CB 1.167 19.771 19.000 -0.660 0.000 1.355 127 A HN 0.758 nan 8.150 nan 0.000 0.472 128 H N -1.221 117.793 119.070 -0.092 0.000 3.205 128 H HA 0.551 5.107 4.556 -0.000 0.000 0.252 128 H C 0.267 175.624 175.328 0.048 0.000 1.015 128 H CA 1.020 57.095 56.048 0.045 0.000 1.192 128 H CB 1.048 30.876 29.762 0.110 0.000 1.474 128 H HN 0.864 nan 8.280 nan 0.000 0.484 129 A N 0.601 123.392 122.820 -0.049 0.000 2.594 129 A HA 0.582 4.902 4.320 -0.000 0.000 0.295 129 A C -1.943 175.437 177.584 -0.340 0.000 1.071 129 A CA -0.508 51.459 52.037 -0.116 0.000 0.685 129 A CB 1.311 20.146 19.000 -0.276 0.000 1.285 129 A HN 0.052 nan 8.150 nan 0.000 0.405 130 F N 1.149 121.069 119.950 -0.049 0.000 2.557 130 F HA 0.504 5.031 4.527 -0.000 0.000 0.316 130 F C 0.921 176.691 175.800 -0.049 0.000 1.141 130 F CA -0.191 57.786 58.000 -0.038 0.000 0.922 130 F CB 2.469 41.451 39.000 -0.029 0.000 1.194 130 F HN 0.713 nan 8.300 nan 0.000 0.443 131 S N 1.863 117.628 115.700 0.108 0.000 2.589 131 S HA 0.253 4.723 4.470 -0.000 0.000 0.265 131 S C 1.123 175.762 174.600 0.064 0.000 1.342 131 S CA -0.602 57.627 58.200 0.050 0.000 1.005 131 S CB 1.321 64.533 63.200 0.020 0.000 0.909 131 S HN 0.658 nan 8.310 nan 0.000 0.555 132 K N 1.444 121.862 120.400 0.029 0.000 1.977 132 K HA -0.096 4.224 4.320 -0.000 0.000 0.218 132 K C 2.521 179.133 176.600 0.021 0.000 1.051 132 K CA 1.898 58.196 56.287 0.019 0.000 0.953 132 K CB -1.098 31.405 32.500 0.006 0.000 0.727 132 K HN 0.688 nan 8.250 nan 0.000 0.445 133 S N -0.211 115.499 115.700 0.017 0.000 2.441 133 S HA -0.215 4.255 4.470 -0.000 0.000 0.242 133 S C 1.800 176.416 174.600 0.028 0.000 1.018 133 S CA 1.396 59.605 58.200 0.015 0.000 0.988 133 S CB -0.339 62.867 63.200 0.010 0.000 0.778 133 S HN 0.377 nan 8.310 nan 0.000 0.498 134 A N 1.792 124.644 122.820 0.054 0.000 1.835 134 A HA 0.185 4.505 4.320 -0.000 0.000 0.213 134 A C 2.127 179.765 177.584 0.090 0.000 1.210 134 A CA 1.099 53.192 52.037 0.093 0.000 0.605 134 A CB -1.071 18.020 19.000 0.152 0.000 0.860 134 A HN 0.505 nan 8.150 nan 0.000 0.447 135 L N 0.168 121.442 121.223 0.085 0.000 2.103 135 L HA -0.232 4.108 4.340 -0.000 0.000 0.215 135 L C 2.307 179.146 176.870 -0.052 0.000 1.080 135 L CA 2.266 57.079 54.840 -0.045 0.000 0.764 135 L CB -1.045 40.978 42.059 -0.061 0.000 0.890 135 L HN 0.468 nan 8.230 nan 0.000 0.435 136 E N 0.331 120.520 120.200 -0.018 0.000 1.992 136 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 136 E C 1.928 178.518 176.600 -0.018 0.000 1.007 136 E CA 1.181 57.569 56.400 -0.020 0.000 0.857 136 E CB -0.435 29.260 29.700 -0.009 0.000 0.796 136 E HN 0.457 nan 8.360 nan 0.000 0.486 137 K N 0.405 120.802 120.400 -0.004 0.000 2.148 137 K HA -0.231 4.089 4.320 -0.000 0.000 0.213 137 K C 2.187 178.782 176.600 -0.008 0.000 1.050 137 K CA 1.439 57.724 56.287 -0.003 0.000 0.932 137 K CB -0.375 32.128 32.500 0.006 0.000 0.717 137 K HN 0.002 nan 8.250 nan 0.000 0.462 138 L N 1.604 122.822 121.223 -0.007 0.000 2.217 138 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 138 L C 2.275 179.117 176.870 -0.046 0.000 1.107 138 L CA 1.572 56.401 54.840 -0.019 0.000 0.783 138 L CB -0.343 41.709 42.059 -0.012 0.000 0.919 138 L HN 0.083 nan 8.230 nan 0.000 0.442 139 K N 0.312 120.677 120.400 -0.058 0.000 2.103 139 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 139 K C 1.022 177.597 176.600 -0.041 0.000 1.048 139 K CA 1.173 57.424 56.287 -0.061 0.000 0.930 139 K CB -0.266 32.200 32.500 -0.057 0.000 0.716 139 K HN 0.326 nan 8.250 nan 0.000 0.444 140 A N 1.194 123.996 122.820 -0.030 0.000 3.030 140 A HA 0.426 4.746 4.320 -0.000 0.000 0.273 140 A C -0.265 177.306 177.584 -0.020 0.000 1.841 140 A CA 0.448 52.471 52.037 -0.023 0.000 1.479 140 A CB -1.375 17.615 19.000 -0.018 0.000 1.048 140 A HN 0.622 nan 8.150 nan 0.000 0.612 141 A N 0.049 122.855 122.820 -0.023 0.000 2.244 141 A HA 0.475 4.795 4.320 -0.000 0.000 0.605 141 A C 0.945 178.518 177.584 -0.018 0.000 0.381 141 A CA 0.651 52.676 52.037 -0.019 0.000 0.288 141 A CB -1.464 17.528 19.000 -0.014 0.000 3.501 141 A HN 3.170 nan 8.150 nan 0.000 0.485 142 G N 0.455 109.242 108.800 -0.021 0.000 2.347 142 G HA2 0.666 4.626 3.960 -0.000 0.000 0.321 142 G HA3 0.666 4.626 3.960 -0.000 0.000 0.321 142 G C 0.754 175.638 174.900 -0.027 0.000 1.412 142 G CA 0.679 45.770 45.100 -0.015 0.000 0.990 142 G HN 2.503 nan 8.290 nan 0.000 0.637 143 G N -1.338 107.454 108.800 -0.013 0.000 2.466 143 G HA2 0.482 4.442 3.960 -0.000 0.000 0.279 143 G HA3 0.482 4.442 3.960 -0.000 0.000 0.279 143 G C 0.590 175.439 174.900 -0.085 0.000 1.410 143 G CA 1.262 46.348 45.100 -0.023 0.000 1.065 143 G HN 1.365 nan 8.290 nan 0.000 0.547 144 E N -1.624 118.520 120.200 -0.093 0.000 2.286 144 E HA 0.017 4.367 4.350 -0.000 0.000 0.111 144 E C -2.540 173.977 176.600 -0.139 0.000 0.783 144 E CA -0.397 55.831 56.400 -0.286 0.000 1.384 144 E CB -0.089 29.410 29.700 -0.334 0.000 1.428 144 E HN 0.242 nan 8.360 nan 0.000 0.513 145 P HA -0.028 nan 4.420 nan 0.000 0.253 145 P C 0.010 177.413 177.300 0.172 0.000 1.170 145 P CA 0.569 63.708 63.100 0.065 0.000 0.806 145 P CB 0.880 32.615 31.700 0.059 0.000 0.775 146 V N 5.413 125.410 119.914 0.137 0.000 5.548 146 V HA 0.315 4.435 4.120 -0.000 0.000 0.276 146 V C 1.479 177.645 176.094 0.119 0.000 1.512 146 V CA -0.055 62.386 62.300 0.236 0.000 0.718 146 V CB 0.292 32.248 31.823 0.222 0.000 1.393 146 V HN 0.473 nan 8.190 nan 0.000 0.415 147 L N -0.164 121.136 121.223 0.128 0.000 3.533 147 L HA -0.344 3.996 4.340 -0.000 0.000 0.053 147 L C 0.854 177.794 176.870 0.116 0.000 4.304 147 L CA 2.809 57.714 54.840 0.108 0.000 0.731 147 L CB -1.441 40.662 42.059 0.073 0.000 3.468 147 L HN 0.808 nan 8.230 nan 0.000 0.716 148 L N -3.057 118.212 121.223 0.076 0.000 7.540 148 L HA -0.350 3.990 4.340 -0.000 0.000 0.063 148 L C 0.388 177.328 176.870 0.117 0.000 1.331 148 L CA 1.078 55.965 54.840 0.078 0.000 1.527 148 L CB -1.202 40.876 42.059 0.031 0.000 2.835 148 L HN 0.797 nan 8.230 nan 0.000 1.154 149 E N -0.742 119.546 120.200 0.146 0.000 2.326 149 E HA 0.071 4.420 4.350 -0.000 0.000 0.195 149 E C -0.316 176.329 176.600 0.074 0.000 1.367 149 E CA 1.193 57.656 56.400 0.105 0.000 0.666 149 E CB -1.771 27.989 29.700 0.101 0.000 1.147 149 E HN 1.336 nan 8.360 nan 0.000 0.384 150 A N 0.000 122.860 122.820 0.067 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.067 52.037 0.050 0.000 0.836 150 A CB 0.000 19.026 19.000 0.044 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486