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 2wdn_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 0.828 122.051 121.223 -0.001 0.000 2.479 6 L HA 0.430 4.770 4.340 -0.000 0.000 0.270 6 L C 0.935 177.805 176.870 -0.001 0.000 1.236 6 L CA -0.521 54.319 54.840 -0.001 0.000 0.823 6 L CB 0.620 42.679 42.059 -0.001 0.000 1.098 6 L HN 0.311 nan 8.230 nan 0.000 0.500 7 R N 0.622 121.122 120.500 -0.001 0.000 2.057 7 R HA 0.212 4.552 4.340 -0.000 0.000 0.224 7 R C -1.603 174.696 176.300 -0.001 0.000 1.136 7 R CA 0.413 56.513 56.100 -0.001 0.000 0.968 7 R CB -1.842 28.457 30.300 -0.001 0.000 0.863 7 R HN 0.670 nan 8.270 nan 0.000 0.433 8 P HA 0.194 nan 4.420 nan 0.000 0.279 8 P C -0.333 176.966 177.300 -0.001 0.000 1.239 8 P CA 0.129 63.228 63.100 -0.001 0.000 0.789 8 P CB 1.438 33.137 31.700 -0.001 0.000 0.933 9 N N 2.031 120.730 118.700 -0.001 0.000 2.719 9 N HA -0.097 4.643 4.740 -0.000 0.000 0.181 9 N C -1.464 174.046 175.510 -0.001 0.000 1.588 9 N CA 1.223 54.272 53.050 -0.001 0.000 2.634 9 N CB -2.432 36.055 38.487 -0.001 0.000 1.107 9 N HN 0.283 nan 8.380 nan 0.000 0.736 10 P HA 0.024 nan 4.420 nan 0.000 0.225 10 P C 0.903 178.202 177.300 -0.001 0.000 1.141 10 P CA 1.507 64.606 63.100 -0.001 0.000 0.774 10 P CB -0.811 30.888 31.700 -0.001 0.000 0.760 11 G N 1.021 109.820 108.800 -0.001 0.000 2.497 11 G HA2 0.084 4.044 3.960 -0.000 0.000 0.228 11 G HA3 0.084 4.044 3.960 -0.000 0.000 0.228 11 G C 0.322 175.221 174.900 -0.002 0.000 1.190 11 G CA 0.154 45.253 45.100 -0.002 0.000 0.857 11 G HN 0.488 nan 8.290 nan 0.000 0.526 12 A N 1.816 124.635 122.820 -0.002 0.000 2.608 12 A HA 0.098 4.418 4.320 -0.000 0.000 0.246 12 A C 1.127 178.710 177.584 -0.002 0.000 0.998 12 A CA 0.865 52.901 52.037 -0.002 0.000 0.796 12 A CB -0.412 18.587 19.000 -0.002 0.000 0.895 12 A HN 1.142 nan 8.150 nan 0.000 0.508 13 N N 1.894 120.593 118.700 -0.001 0.000 2.327 13 N HA 0.151 4.891 4.740 -0.000 0.000 0.257 13 N C 0.807 176.316 175.510 -0.001 0.000 1.281 13 N CA -0.189 52.860 53.050 -0.001 0.000 0.942 13 N CB 0.371 38.858 38.487 -0.001 0.000 1.199 13 N HN 0.604 nan 8.380 nan 0.000 0.532 14 K N -0.778 119.621 120.400 -0.001 0.000 2.893 14 K HA -0.263 4.057 4.320 -0.000 0.000 0.199 14 K C -0.036 176.564 176.600 -0.001 0.000 0.935 14 K CA 1.841 58.127 56.287 -0.001 0.000 0.816 14 K CB -0.385 32.115 32.500 -0.001 0.000 1.415 14 K HN 0.600 nan 8.250 nan 0.000 0.534 15 R N -0.669 119.830 120.500 -0.001 0.000 2.569 15 R HA 0.138 4.478 4.340 -0.000 0.000 0.293 15 R C 0.134 176.433 176.300 -0.001 0.000 1.186 15 R CA -0.409 55.690 56.100 -0.001 0.000 0.956 15 R CB 1.415 31.714 30.300 -0.001 0.000 1.196 15 R HN 0.125 nan 8.270 nan 0.000 0.444 16 R N 0.951 121.450 120.500 -0.002 0.000 2.383 16 R HA 0.179 4.519 4.340 -0.000 0.000 0.205 16 R C 0.665 176.964 176.300 -0.002 0.000 0.875 16 R CA 0.002 56.101 56.100 -0.002 0.000 1.039 16 R CB -0.052 30.246 30.300 -0.002 0.000 1.267 16 R HN 0.374 nan 8.270 nan 0.000 0.635 17 K N 1.245 121.644 120.400 -0.002 0.000 2.945 17 K HA -0.277 4.043 4.320 -0.000 0.000 0.248 17 K C 0.324 176.921 176.600 -0.003 0.000 0.911 17 K CA 0.548 56.834 56.287 -0.003 0.000 0.672 17 K CB -0.374 32.124 32.500 -0.002 0.000 1.291 17 K HN 0.239 nan 8.250 nan 0.000 0.483 18 R N 0.081 120.579 120.500 -0.004 0.000 2.244 18 R HA -0.139 4.201 4.340 -0.000 0.000 0.252 18 R C 0.779 177.076 176.300 -0.005 0.000 1.177 18 R CA 1.461 57.558 56.100 -0.004 0.000 1.004 18 R CB -0.847 29.450 30.300 -0.004 0.000 0.873 18 R HN 0.423 nan 8.270 nan 0.000 0.469 19 V N 0.133 120.045 119.914 -0.005 0.000 2.568 19 V HA 0.104 4.224 4.120 -0.000 0.000 0.270 19 V C 1.144 177.234 176.094 -0.006 0.000 0.963 19 V CA 0.089 62.386 62.300 -0.005 0.000 1.161 19 V CB -0.483 31.337 31.823 -0.004 0.000 0.969 19 V HN 0.163 nan 8.190 nan 0.000 0.464 20 G N 4.736 113.532 108.800 -0.007 0.000 2.489 20 G HA2 0.358 4.318 3.960 -0.000 0.000 0.271 20 G HA3 0.358 4.318 3.960 -0.000 0.000 0.271 20 G C 0.012 174.906 174.900 -0.011 0.000 1.427 20 G CA -1.005 44.089 45.100 -0.010 0.000 1.057 20 G HN 0.735 nan 8.290 nan 0.000 0.532 21 R N -0.007 120.483 120.500 -0.017 0.000 2.287 21 R HA 0.355 4.695 4.340 -0.000 0.000 0.316 21 R C -0.065 176.226 176.300 -0.015 0.000 1.050 21 R CA -0.283 55.806 56.100 -0.017 0.000 0.983 21 R CB 0.910 31.190 30.300 -0.032 0.000 1.140 21 R HN 0.514 nan 8.270 nan 0.000 0.528 22 G N 3.540 112.336 108.800 -0.006 0.000 2.327 22 G HA2 0.325 4.285 3.960 -0.000 0.000 0.302 22 G HA3 0.325 4.285 3.960 -0.000 0.000 0.302 22 G C -2.191 172.710 174.900 0.002 0.000 1.113 22 G CA -1.048 44.050 45.100 -0.003 0.000 0.921 22 G HN 0.366 nan 8.290 nan 0.000 0.425 23 P HA 0.265 nan 4.420 nan 0.000 0.240 23 P C 0.288 177.595 177.300 0.010 0.000 1.854 23 P CA -0.212 62.892 63.100 0.006 0.000 1.081 23 P CB 1.110 32.809 31.700 -0.001 0.000 1.646 24 G N 0.545 109.352 108.800 0.012 0.000 2.744 24 G HA2 0.540 4.500 3.960 -0.000 0.000 0.309 24 G HA3 0.540 4.500 3.960 -0.000 0.000 0.309 24 G C -0.836 174.076 174.900 0.019 0.000 1.328 24 G CA -0.500 44.607 45.100 0.013 0.000 1.034 24 G HN 0.181 nan 8.290 nan 0.000 0.518 25 S N 0.098 115.812 115.700 0.025 0.000 2.756 25 S HA 0.331 4.801 4.470 -0.000 0.000 0.295 25 S C 0.776 175.403 174.600 0.045 0.000 0.945 25 S CA 0.085 58.307 58.200 0.036 0.000 0.838 25 S CB 0.632 63.859 63.200 0.046 0.000 1.042 25 S HN 1.316 nan 8.310 nan 0.000 0.467 26 G N 0.260 109.090 108.800 0.050 0.000 2.559 26 G HA2 0.099 4.059 3.960 -0.000 0.000 0.216 26 G HA3 0.099 4.059 3.960 -0.000 0.000 0.216 26 G C 0.425 175.369 174.900 0.072 0.000 1.126 26 G CA 0.960 46.088 45.100 0.047 0.000 0.778 26 G HN 1.124 nan 8.290 nan 0.000 0.543 27 H N -1.767 117.306 119.070 0.004 0.000 3.172 27 H HA 0.511 5.067 4.556 -0.000 0.000 0.322 27 H C 0.499 175.830 175.328 0.005 0.000 1.003 27 H CA -0.036 56.015 56.048 0.005 0.000 1.466 27 H CB 0.715 30.479 29.762 0.004 0.000 1.673 27 H HN 0.209 nan 8.280 nan 0.000 0.512 28 G N 3.621 112.530 108.800 0.182 0.000 2.011 28 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.054 28 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.054 28 G C -1.330 173.604 174.900 0.056 0.000 0.853 28 G CA -0.851 44.349 45.100 0.166 0.000 1.135 28 G HN 0.350 nan 8.290 nan 0.000 0.372 29 K N 2.513 122.941 120.400 0.047 0.000 2.356 29 K HA 0.655 4.975 4.320 -0.000 0.000 0.243 29 K C 0.329 176.943 176.600 0.023 0.000 1.072 29 K CA -0.051 56.253 56.287 0.030 0.000 1.014 29 K CB 1.054 33.567 32.500 0.022 0.000 1.523 29 K HN 0.522 nan 8.250 nan 0.000 0.455 30 T N -0.326 114.237 114.554 0.015 0.000 3.133 30 T HA 0.299 4.649 4.350 -0.000 0.000 0.329 30 T C 1.723 176.430 174.700 0.011 0.000 1.248 30 T CA -0.157 61.950 62.100 0.012 0.000 0.933 30 T CB 0.191 69.060 68.868 0.001 0.000 1.943 30 T HN 0.416 nan 8.240 nan 0.000 0.572 31 A N 1.278 124.102 122.820 0.007 0.000 1.818 31 A HA -0.364 3.956 4.320 -0.000 0.000 0.310 31 A C 2.315 179.905 177.584 0.011 0.000 3.572 31 A CA 4.243 56.284 52.037 0.007 0.000 0.984 31 A CB -2.422 16.580 19.000 0.003 0.000 0.719 31 A HN 1.038 nan 8.150 nan 0.000 0.500 32 T N -3.890 110.672 114.554 0.013 0.000 2.881 32 T HA 0.160 4.510 4.350 -0.000 0.000 0.270 32 T C 0.871 175.588 174.700 0.028 0.000 1.068 32 T CA 1.479 63.591 62.100 0.020 0.000 1.131 32 T CB -0.173 68.709 68.868 0.023 0.000 0.871 32 T HN 1.347 nan 8.240 nan 0.000 0.479 33 R N 0.341 120.858 120.500 0.028 0.000 1.372 33 R HA 0.032 4.372 4.340 -0.000 0.000 0.416 33 R C 0.435 176.761 176.300 0.043 0.000 1.264 33 R CA 0.622 56.738 56.100 0.025 0.000 0.821 33 R CB -1.709 28.601 30.300 0.017 0.000 2.770 33 R HN 0.799 nan 8.270 nan 0.000 0.503 34 G N 4.025 112.846 108.800 0.036 0.000 2.256 34 G HA2 0.011 3.971 3.960 -0.000 0.000 0.269 34 G HA3 0.011 3.971 3.960 -0.000 0.000 0.269 34 G C -0.244 174.743 174.900 0.144 0.000 0.443 34 G CA 1.677 46.810 45.100 0.055 0.000 1.051 34 G HN 1.152 nan 8.290 nan 0.000 0.442 35 H N -1.425 117.646 119.070 0.001 0.000 3.067 35 H HA 0.010 4.566 4.556 -0.000 0.000 0.188 35 H C 0.553 175.881 175.328 -0.000 0.000 1.144 35 H CA -0.042 56.007 56.048 0.001 0.000 1.219 35 H CB -0.693 29.071 29.762 0.003 0.000 1.825 35 H HN 0.875 nan 8.280 nan 0.000 0.332 36 K N -1.653 118.813 120.400 0.109 0.000 1.410 36 K HA 0.112 4.432 4.320 -0.000 0.000 0.826 36 K C 0.695 177.309 176.600 0.023 0.000 2.096 36 K CA 1.135 57.454 56.287 0.054 0.000 1.397 36 K CB -1.593 30.944 32.500 0.062 0.000 2.634 36 K HN 1.715 nan 8.250 nan 0.000 0.232 37 G N 0.115 108.924 108.800 0.015 0.000 2.198 37 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.156 37 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.156 37 G C 0.232 175.132 174.900 -0.001 0.000 1.012 37 G CA 0.856 45.959 45.100 0.005 0.000 0.692 37 G HN 0.704 nan 8.290 nan 0.000 0.492 38 Q N -1.339 118.461 119.800 0.000 0.000 2.160 38 Q HA 0.767 5.107 4.340 -0.000 0.000 0.166 38 Q C -0.054 175.945 176.000 -0.001 0.000 0.592 38 Q CA -0.282 55.519 55.803 -0.003 0.000 0.711 38 Q CB 0.944 29.678 28.738 -0.006 0.000 1.157 38 Q HN 0.050 nan 8.270 nan 0.000 0.463 39 K N -0.516 119.884 120.400 -0.000 0.000 2.841 39 K HA 0.116 4.436 4.320 -0.000 0.000 0.298 39 K C -1.396 175.204 176.600 -0.001 0.000 1.137 39 K CA 0.457 56.743 56.287 0.000 0.000 0.937 39 K CB 1.458 33.957 32.500 -0.002 0.000 1.377 39 K HN 0.502 nan 8.250 nan 0.000 0.390 40 S N 1.531 117.232 115.700 0.000 0.000 3.777 40 S HA -0.107 4.363 4.470 -0.000 0.000 0.296 40 S C -0.957 173.647 174.600 0.007 0.000 1.173 40 S CA 0.825 59.025 58.200 -0.001 0.000 0.824 40 S CB -0.473 62.723 63.200 -0.005 0.000 0.932 40 S HN 0.458 nan 8.310 nan 0.000 0.571 41 R N 1.228 121.734 120.500 0.011 0.000 2.928 41 R HA 0.353 4.693 4.340 -0.000 0.000 0.248 41 R C -0.684 175.626 176.300 0.017 0.000 1.796 41 R CA 0.401 56.514 56.100 0.022 0.000 1.477 41 R CB 0.337 30.652 30.300 0.026 0.000 1.484 41 R HN 0.686 nan 8.270 nan 0.000 0.623 42 S N -1.783 113.926 115.700 0.014 0.000 2.908 42 S HA 0.287 4.757 4.470 -0.000 0.000 0.140 42 S C 0.340 174.944 174.600 0.006 0.000 0.890 42 S CA -0.235 57.971 58.200 0.009 0.000 0.995 42 S CB 0.580 63.784 63.200 0.005 0.000 1.660 42 S HN 0.782 nan 8.310 nan 0.000 0.507 43 G N 0.158 108.963 108.800 0.008 0.000 2.353 43 G HA2 0.388 4.348 3.960 -0.000 0.000 0.294 43 G HA3 0.388 4.348 3.960 -0.000 0.000 0.294 43 G C 0.894 175.797 174.900 0.005 0.000 1.077 43 G CA 0.225 45.328 45.100 0.006 0.000 1.098 43 G HN 2.598 nan 8.290 nan 0.000 0.511 44 G N -1.362 107.444 108.800 0.009 0.000 2.697 44 G HA2 0.421 4.381 3.960 -0.000 0.000 0.684 44 G HA3 0.421 4.381 3.960 -0.000 0.000 0.684 44 G C -0.925 173.978 174.900 0.005 0.000 1.274 44 G CA -0.260 44.844 45.100 0.007 0.000 0.806 44 G HN 1.613 nan 8.290 nan 0.000 0.644 45 L N 1.145 122.373 121.223 0.008 0.000 2.549 45 L HA 0.524 4.864 4.340 -0.000 0.000 0.259 45 L C 1.309 178.183 176.870 0.007 0.000 0.934 45 L CA -0.947 53.895 54.840 0.004 0.000 0.865 45 L CB 1.798 43.867 42.059 0.017 0.000 1.352 45 L HN 0.726 nan 8.230 nan 0.000 0.410 46 K N 1.028 121.414 120.400 -0.024 0.000 2.090 46 K HA -0.222 4.098 4.320 -0.000 0.000 0.218 46 K C 0.685 177.348 176.600 0.105 0.000 1.055 46 K CA 2.749 59.004 56.287 -0.053 0.000 0.941 46 K CB 0.005 32.418 32.500 -0.145 0.000 0.722 46 K HN 0.799 nan 8.250 nan 0.000 0.458 47 D N -4.232 116.255 120.400 0.145 0.000 2.087 47 D HA 0.024 4.664 4.640 -0.000 0.000 0.064 47 D C -1.663 174.706 176.300 0.115 0.000 1.430 47 D CA 0.352 54.470 54.000 0.197 0.000 1.105 47 D CB -0.466 40.566 40.800 0.387 0.000 2.833 47 D HN 0.124 nan 8.370 nan 0.000 0.195 48 P HA 0.295 nan 4.420 nan 0.000 0.206 48 P C 0.700 178.054 177.300 0.090 0.000 1.136 48 P CA 0.553 63.736 63.100 0.140 0.000 0.905 48 P CB 1.507 33.262 31.700 0.092 0.000 0.754 49 R N -0.355 120.169 120.500 0.040 0.000 2.921 49 R HA -0.275 4.065 4.340 -0.000 0.000 0.193 49 R C 2.249 178.534 176.300 -0.026 0.000 0.860 49 R CA 2.732 58.830 56.100 -0.003 0.000 1.474 49 R CB -1.755 28.528 30.300 -0.029 0.000 0.643 49 R HN 0.363 nan 8.270 nan 0.000 0.634 50 R N 0.500 120.944 120.500 -0.093 0.000 2.206 50 R HA 0.189 4.529 4.340 -0.000 0.000 0.198 50 R C 0.697 176.943 176.300 -0.090 0.000 0.986 50 R CA 0.318 56.326 56.100 -0.153 0.000 1.029 50 R CB 0.028 30.134 30.300 -0.324 0.000 0.966 50 R HN 0.025 nan 8.270 nan 0.000 0.487 51 F N 2.600 122.551 119.950 0.003 0.000 2.399 51 F HA 0.211 4.738 4.527 0.000 0.000 0.313 51 F C 0.725 176.526 175.800 0.002 0.000 1.202 51 F CA -0.474 57.528 58.000 0.002 0.000 1.192 51 F CB 0.319 39.320 39.000 0.003 0.000 1.256 51 F HN 0.023 nan 8.300 nan 0.000 0.558 52 E N -0.102 120.277 120.200 0.298 0.000 9.198 52 E HA -0.132 4.218 4.350 -0.000 0.000 0.446 52 E C 0.753 177.395 176.600 0.071 0.000 1.403 52 E CA 1.421 57.891 56.400 0.117 0.000 2.436 52 E CB -1.240 28.493 29.700 0.054 0.000 1.041 52 E HN 0.940 nan 8.360 nan 0.000 0.405 53 G N -1.156 107.665 108.800 0.035 0.000 2.796 53 G HA2 0.177 4.137 3.960 -0.000 0.000 0.198 53 G HA3 0.177 4.137 3.960 -0.000 0.000 0.198 53 G C 0.948 175.854 174.900 0.012 0.000 1.062 53 G CA 0.763 45.876 45.100 0.022 0.000 0.752 53 G HN 1.793 nan 8.290 nan 0.000 0.487 54 G N 0.042 108.854 108.800 0.020 0.000 2.144 54 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 54 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 54 G C 0.695 175.606 174.900 0.018 0.000 0.988 54 G CA 1.323 46.428 45.100 0.009 0.000 0.659 54 G HN 0.845 nan 8.290 nan 0.000 0.522 55 R N 0.149 120.666 120.500 0.028 0.000 1.583 55 R HA 0.462 4.802 4.340 -0.000 0.000 0.125 55 R C 0.727 177.045 176.300 0.031 0.000 0.977 55 R CA 1.195 57.310 56.100 0.025 0.000 1.738 55 R CB -0.048 30.267 30.300 0.025 0.000 0.679 55 R HN 0.309 nan 8.270 nan 0.000 0.652 56 S N -0.060 115.661 115.700 0.034 0.000 2.801 56 S HA 0.100 4.570 4.470 -0.000 0.000 0.236 56 S C -0.338 174.283 174.600 0.036 0.000 0.852 56 S CA 0.141 58.361 58.200 0.034 0.000 1.089 56 S CB 0.830 64.043 63.200 0.023 0.000 1.376 56 S HN 0.849 nan 8.310 nan 0.000 0.470 57 T N 0.227 114.812 114.554 0.051 0.000 13.618 57 T HA -0.338 4.012 4.350 -0.000 0.000 0.415 57 T C 0.704 175.418 174.700 0.025 0.000 1.445 57 T CA 2.107 64.234 62.100 0.045 0.000 2.324 57 T CB -1.357 67.530 68.868 0.031 0.000 2.756 57 T HN 0.516 nan 8.240 nan 0.000 0.458 58 T N 0.588 115.150 114.554 0.012 0.000 4.441 58 T HA 0.388 4.738 4.350 -0.000 0.000 0.323 58 T C 0.707 175.406 174.700 -0.001 0.000 0.885 58 T CA 0.272 62.375 62.100 0.006 0.000 0.878 58 T CB -0.114 68.755 68.868 0.002 0.000 1.042 58 T HN 0.678 nan 8.240 nan 0.000 0.485 59 L N 0.946 122.170 121.223 0.002 0.000 2.591 59 L HA 0.333 4.673 4.340 -0.000 0.000 0.228 59 L C 2.047 178.917 176.870 0.001 0.000 1.133 59 L CA 0.564 55.402 54.840 -0.003 0.000 0.880 59 L CB -0.323 41.734 42.059 -0.003 0.000 1.033 59 L HN 0.313 nan 8.230 nan 0.000 0.450 60 M N 0.447 120.049 119.600 0.004 0.000 2.106 60 M HA -0.169 4.311 4.480 -0.000 0.000 0.259 60 M C 0.471 176.772 176.300 0.002 0.000 1.068 60 M CA 0.959 56.262 55.300 0.005 0.000 1.100 60 M CB -0.724 31.879 32.600 0.006 0.000 1.351 60 M HN 0.320 nan 8.290 nan 0.000 0.404 61 R N 3.158 123.658 120.500 -0.000 0.000 2.488 61 R HA 0.154 4.494 4.340 -0.000 0.000 0.317 61 R C -0.167 176.132 176.300 -0.002 0.000 0.941 61 R CA 0.217 56.316 56.100 -0.002 0.000 1.076 61 R CB -1.473 28.825 30.300 -0.004 0.000 0.917 61 R HN 0.430 nan 8.270 nan 0.000 0.407 62 L N 0.922 122.144 121.223 -0.001 0.000 2.453 62 L HA 0.574 4.914 4.340 -0.000 0.000 0.261 62 L C -1.521 175.348 176.870 -0.002 0.000 1.179 62 L CA -1.758 53.081 54.840 -0.001 0.000 0.813 62 L CB 0.327 42.386 42.059 0.000 0.000 1.110 62 L HN 0.562 nan 8.230 nan 0.000 0.466 63 P HA 0.153 nan 4.420 nan 0.000 0.207 63 P C -0.115 177.184 177.300 -0.002 0.000 1.873 63 P CA -0.506 62.592 63.100 -0.003 0.000 1.100 63 P CB 0.902 32.600 31.700 -0.004 0.000 1.831 64 K N 2.427 122.826 120.400 -0.001 0.000 2.585 64 K HA -0.103 4.217 4.320 -0.000 0.000 0.194 64 K C 0.720 177.320 176.600 -0.000 0.000 1.037 64 K CA 0.172 56.459 56.287 -0.000 0.000 0.964 64 K CB -0.084 32.416 32.500 0.000 0.000 0.787 64 K HN 0.233 nan 8.250 nan 0.000 0.488 65 R N 1.512 122.011 120.500 -0.001 0.000 4.559 65 R HA 0.040 4.380 4.340 -0.000 0.000 0.177 65 R C 0.144 176.444 176.300 -0.000 0.000 1.875 65 R CA -0.024 56.075 56.100 -0.001 0.000 1.509 65 R CB -0.696 29.603 30.300 -0.003 0.000 1.395 65 R HN 0.243 nan 8.270 nan 0.000 0.830 66 G N 1.162 109.962 108.800 0.001 0.000 2.683 66 G HA2 0.178 4.138 3.960 -0.000 0.000 0.260 66 G HA3 0.178 4.138 3.960 -0.000 0.000 0.260 66 G C -0.115 174.786 174.900 0.002 0.000 1.238 66 G CA -0.385 44.716 45.100 0.001 0.000 0.934 66 G HN 0.630 nan 8.290 nan 0.000 0.534 67 M N -0.791 118.810 119.600 0.002 0.000 3.976 67 M HA -0.150 4.330 4.480 -0.000 0.000 0.158 67 M C 0.490 176.791 176.300 0.001 0.000 1.519 67 M CA 0.389 55.691 55.300 0.003 0.000 1.075 67 M CB -1.009 31.594 32.600 0.004 0.000 1.340 67 M HN 0.732 nan 8.290 nan 0.000 0.271 68 Q N 1.726 121.526 119.800 0.000 0.000 2.179 68 Q HA 0.538 4.878 4.340 -0.000 0.000 0.244 68 Q C 0.644 176.643 176.000 -0.001 0.000 0.808 68 Q CA 0.204 56.006 55.803 -0.001 0.000 0.955 68 Q CB 1.727 30.463 28.738 -0.002 0.000 1.141 68 Q HN 1.177 nan 8.270 nan 0.000 0.485 69 G N 1.934 110.733 108.800 -0.001 0.000 3.313 69 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.659 69 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.659 69 G C -1.187 173.712 174.900 -0.001 0.000 1.286 69 G CA -0.915 44.184 45.100 -0.001 0.000 1.077 69 G HN -0.031 nan 8.290 nan 0.000 0.551 70 Q N 0.423 120.223 119.800 -0.001 0.000 2.368 70 Q HA 0.552 4.892 4.340 -0.000 0.000 0.237 70 Q C 1.671 177.669 176.000 -0.002 0.000 0.987 70 Q CA 0.432 56.234 55.803 -0.001 0.000 0.896 70 Q CB 1.616 30.354 28.738 -0.000 0.000 1.241 70 Q HN 1.367 nan 8.270 nan 0.000 0.485 71 V N 3.464 123.377 119.914 -0.002 0.000 2.278 71 V HA -0.237 3.883 4.120 -0.000 0.000 0.251 71 V C -1.007 175.085 176.094 -0.004 0.000 1.062 71 V CA 2.171 64.469 62.300 -0.002 0.000 1.038 71 V CB -1.138 30.684 31.823 -0.002 0.000 0.646 71 V HN 0.926 nan 8.190 nan 0.000 0.447 72 P HA 0.094 nan 4.420 nan 0.000 0.216 72 P C 0.728 178.024 177.300 -0.007 0.000 1.157 72 P CA 1.968 65.065 63.100 -0.005 0.000 0.880 72 P CB -0.355 31.342 31.700 -0.005 0.000 0.791 73 G N -1.494 107.302 108.800 -0.006 0.000 2.334 73 G HA2 0.132 4.092 3.960 -0.000 0.000 0.249 73 G HA3 0.132 4.092 3.960 -0.000 0.000 0.249 73 G C -1.642 173.254 174.900 -0.008 0.000 1.327 73 G CA -0.329 44.766 45.100 -0.008 0.000 0.979 73 G HN 0.357 nan 8.290 nan 0.000 0.471 74 E N -0.646 119.548 120.200 -0.010 0.000 2.283 74 E HA 0.632 4.982 4.350 -0.000 0.000 0.267 74 E C -0.823 175.770 176.600 -0.011 0.000 1.045 74 E CA -0.813 55.581 56.400 -0.010 0.000 0.884 74 E CB 1.724 31.417 29.700 -0.012 0.000 1.106 74 E HN 0.288 nan 8.360 nan 0.000 0.408 75 I N 2.220 122.785 120.570 -0.007 0.000 2.312 75 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 75 I C 0.145 176.255 176.117 -0.012 0.000 1.031 75 I CA -0.581 60.714 61.300 -0.007 0.000 1.293 75 I CB 0.777 38.777 38.000 0.001 0.000 1.403 75 I HN 0.494 nan 8.210 nan 0.000 0.484 76 K N 7.540 127.926 120.400 -0.022 0.000 2.253 76 K HA 0.050 4.370 4.320 -0.000 0.000 0.273 76 K C -0.086 176.498 176.600 -0.027 0.000 1.118 76 K CA 0.281 56.545 56.287 -0.038 0.000 1.100 76 K CB -0.165 32.307 32.500 -0.047 0.000 0.932 76 K HN 0.655 nan 8.250 nan 0.000 0.433 77 R N 3.477 123.965 120.500 -0.021 0.000 2.686 77 R HA 0.530 4.870 4.340 -0.000 0.000 0.283 77 R C -2.431 173.875 176.300 0.010 0.000 0.978 77 R CA -1.835 54.270 56.100 0.009 0.000 0.897 77 R CB 0.740 31.060 30.300 0.033 0.000 1.192 77 R HN 0.244 nan 8.270 nan 0.000 0.457 78 P HA -0.004 nan 4.420 nan 0.000 0.258 78 P C -1.039 176.271 177.300 0.018 0.000 1.214 78 P CA 0.019 63.184 63.100 0.108 0.000 0.872 78 P CB 0.280 32.060 31.700 0.134 0.000 0.890 79 R N 2.726 123.254 120.500 0.046 0.000 2.410 79 R HA 0.473 4.813 4.340 -0.000 0.000 0.288 79 R C -0.524 175.714 176.300 -0.103 0.000 1.051 79 R CA -0.605 55.512 56.100 0.029 0.000 1.021 79 R CB 0.349 30.674 30.300 0.041 0.000 1.032 79 R HN 0.251 nan 8.270 nan 0.000 0.481 80 Y N 0.352 120.663 120.300 0.018 0.000 2.519 80 Y HA 0.268 4.818 4.550 -0.000 0.000 0.324 80 Y C -0.006 175.871 175.900 -0.039 0.000 1.214 80 Y CA -0.655 57.419 58.100 -0.044 0.000 1.260 80 Y CB 1.965 40.400 38.460 -0.041 0.000 1.311 80 Y HN 0.582 nan 8.280 nan 0.000 0.505 81 Q N 0.786 120.647 119.800 0.103 0.000 2.337 81 Q HA 0.465 4.805 4.340 -0.000 0.000 0.260 81 Q C -0.490 175.527 176.000 0.029 0.000 0.982 81 Q CA -0.449 55.379 55.803 0.041 0.000 0.734 81 Q CB 1.194 29.930 28.738 -0.004 0.000 1.272 81 Q HN 0.839 nan 8.270 nan 0.000 0.461 82 G N 1.110 109.926 108.800 0.027 0.000 2.699 82 G HA2 0.435 4.395 3.960 -0.000 0.000 0.246 82 G HA3 0.435 4.395 3.960 -0.000 0.000 0.246 82 G C -0.953 173.945 174.900 -0.003 0.000 1.219 82 G CA 0.167 45.270 45.100 0.004 0.000 0.866 82 G HN 1.094 nan 8.290 nan 0.000 0.572 83 V N 1.341 121.249 119.914 -0.010 0.000 2.857 83 V HA 0.183 4.303 4.120 -0.000 0.000 0.267 83 V C -0.476 175.617 176.094 -0.002 0.000 1.193 83 V CA -1.093 61.205 62.300 -0.003 0.000 0.933 83 V CB 0.516 32.341 31.823 0.003 0.000 1.073 83 V HN 0.883 nan 8.190 nan 0.000 0.479 84 N N 4.663 123.364 118.700 0.002 0.000 2.395 84 N HA 0.159 4.899 4.740 -0.000 0.000 0.246 84 N C 1.344 176.863 175.510 0.016 0.000 1.246 84 N CA 0.631 53.685 53.050 0.007 0.000 0.879 84 N CB 1.308 39.796 38.487 0.003 0.000 1.098 84 N HN 0.814 nan 8.380 nan 0.000 0.444 85 L N 0.867 122.107 121.223 0.029 0.000 2.291 85 L HA 0.004 4.344 4.340 -0.000 0.000 0.214 85 L C 2.106 178.993 176.870 0.028 0.000 1.120 85 L CA 0.880 55.748 54.840 0.046 0.000 0.799 85 L CB -0.404 41.692 42.059 0.062 0.000 0.925 85 L HN 0.523 nan 8.230 nan 0.000 0.446 86 K N 0.716 121.123 120.400 0.011 0.000 2.519 86 K HA -0.160 4.160 4.320 -0.000 0.000 0.196 86 K C 0.737 177.317 176.600 -0.033 0.000 1.041 86 K CA 1.294 57.577 56.287 -0.007 0.000 0.954 86 K CB 0.042 32.538 32.500 -0.007 0.000 0.774 86 K HN 0.452 nan 8.250 nan 0.000 0.480 87 D N -0.042 120.337 120.400 -0.036 0.000 2.392 87 D HA -0.015 4.625 4.640 -0.000 0.000 0.206 87 D C 1.304 177.509 176.300 -0.159 0.000 1.046 87 D CA 0.254 54.202 54.000 -0.086 0.000 0.865 87 D CB 0.321 41.088 40.800 -0.055 0.000 0.969 87 D HN 0.136 nan 8.370 nan 0.000 0.509 88 L N 1.113 122.309 121.223 -0.044 0.000 2.492 88 L HA 0.154 4.494 4.340 -0.000 0.000 0.223 88 L C 2.353 179.215 176.870 -0.013 0.000 1.132 88 L CA 0.355 55.232 54.840 0.061 0.000 0.850 88 L CB -0.551 41.666 42.059 0.264 0.000 0.966 88 L HN -0.100 nan 8.230 nan 0.000 0.454 89 A N 0.971 123.759 122.820 -0.053 0.000 1.884 89 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 89 A C 2.483 180.023 177.584 -0.072 0.000 1.197 89 A CA 2.276 54.294 52.037 -0.031 0.000 0.637 89 A CB -0.667 18.309 19.000 -0.040 0.000 0.827 89 A HN 0.480 nan 8.150 nan 0.000 0.450 90 R N 0.278 120.648 120.500 -0.217 0.000 2.159 90 R HA -0.204 4.136 4.340 -0.000 0.000 0.249 90 R C 0.483 176.721 176.300 -0.103 0.000 1.136 90 R CA 1.973 57.933 56.100 -0.233 0.000 0.951 90 R CB -1.416 28.654 30.300 -0.384 0.000 0.876 90 R HN 0.615 nan 8.270 nan 0.000 0.440 91 F N 0.187 120.141 119.950 0.006 0.000 2.440 91 F HA 0.679 5.206 4.527 -0.000 0.000 0.328 91 F C 0.310 176.115 175.800 0.009 0.000 1.070 91 F CA -2.236 55.768 58.000 0.007 0.000 1.011 91 F CB 0.594 39.597 39.000 0.006 0.000 1.226 91 F HN -0.052 nan 8.300 nan 0.000 0.491 92 E N 0.162 120.517 120.200 0.259 0.000 2.754 92 E HA 0.605 4.955 4.350 -0.000 0.000 0.224 92 E C 0.257 176.886 176.600 0.049 0.000 0.851 92 E CA -0.610 55.871 56.400 0.135 0.000 1.047 92 E CB 0.742 30.494 29.700 0.087 0.000 1.584 92 E HN 1.021 nan 8.360 nan 0.000 0.429 93 G N 1.077 109.892 108.800 0.026 0.000 2.682 93 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.256 93 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.256 93 G C -0.313 174.567 174.900 -0.034 0.000 1.333 93 G CA 0.254 45.349 45.100 -0.007 0.000 0.904 93 G HN 0.581 nan 8.290 nan 0.000 0.569 94 E N -0.671 119.500 120.200 -0.049 0.000 2.344 94 E HA 0.399 4.749 4.350 -0.000 0.000 0.270 94 E C 0.570 177.092 176.600 -0.130 0.000 1.021 94 E CA -0.046 56.318 56.400 -0.059 0.000 0.887 94 E CB 0.690 30.364 29.700 -0.043 0.000 0.997 94 E HN 1.256 nan 8.360 nan 0.000 0.429 95 V N 1.945 121.783 119.914 -0.127 0.000 2.409 95 V HA 0.633 4.753 4.120 -0.000 0.000 0.291 95 V C -0.237 175.786 176.094 -0.118 0.000 1.020 95 V CA -0.455 61.712 62.300 -0.221 0.000 0.848 95 V CB 1.145 32.829 31.823 -0.231 0.000 0.990 95 V HN 0.715 nan 8.190 nan 0.000 0.430 96 T N 3.128 117.607 114.554 -0.125 0.000 2.916 96 T HA 0.791 5.141 4.350 -0.000 0.000 0.292 96 T C -2.855 171.816 174.700 -0.048 0.000 1.055 96 T CA -2.327 59.736 62.100 -0.061 0.000 1.009 96 T CB 2.104 70.943 68.868 -0.048 0.000 1.118 96 T HN 0.525 nan 8.240 nan 0.000 0.497 97 P HA 0.145 nan 4.420 nan 0.000 0.278 97 P C 0.560 177.857 177.300 -0.005 0.000 1.270 97 P CA 0.631 63.735 63.100 0.006 0.000 0.800 97 P CB 0.138 31.876 31.700 0.064 0.000 1.142 98 E N -1.979 118.219 120.200 -0.002 0.000 4.537 98 E HA -0.313 4.037 4.350 -0.000 0.000 0.247 98 E C 0.807 177.404 176.600 -0.005 0.000 0.792 98 E CA 2.068 58.468 56.400 0.001 0.000 1.356 98 E CB -2.456 27.248 29.700 0.007 0.000 1.709 98 E HN 0.327 nan 8.360 nan 0.000 0.385 99 L N -0.563 120.645 121.223 -0.025 0.000 2.209 99 L HA 0.150 4.490 4.340 -0.000 0.000 0.207 99 L C 1.978 178.838 176.870 -0.016 0.000 1.094 99 L CA 0.813 55.623 54.840 -0.050 0.000 0.790 99 L CB -0.050 41.937 42.059 -0.121 0.000 0.932 99 L HN 0.293 nan 8.230 nan 0.000 0.447 100 L N -0.118 121.109 121.223 0.007 0.000 2.240 100 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 100 L C 2.691 179.610 176.870 0.081 0.000 1.106 100 L CA 1.560 56.455 54.840 0.093 0.000 0.793 100 L CB -0.869 41.240 42.059 0.084 0.000 0.927 100 L HN 0.392 nan 8.230 nan 0.000 0.446 101 V N -1.405 118.534 119.914 0.041 0.000 2.407 101 V HA -0.093 4.027 4.120 -0.000 0.000 0.245 101 V C 2.013 178.130 176.094 0.038 0.000 1.041 101 V CA 0.706 63.025 62.300 0.033 0.000 1.040 101 V CB -0.730 31.103 31.823 0.018 0.000 0.671 101 V HN 0.310 nan 8.190 nan 0.000 0.455 102 R N 1.344 121.866 120.500 0.035 0.000 4.739 102 R HA 0.494 4.834 4.340 -0.000 0.000 0.203 102 R C 0.137 176.473 176.300 0.059 0.000 2.125 102 R CA 0.736 56.858 56.100 0.035 0.000 1.743 102 R CB -0.716 29.598 30.300 0.023 0.000 1.271 102 R HN 0.833 nan 8.270 nan 0.000 0.746 103 A N -1.330 121.531 122.820 0.069 0.000 5.432 103 A HA 0.281 4.601 4.320 -0.000 0.000 0.181 103 A C 0.769 178.397 177.584 0.072 0.000 0.940 103 A CA -0.344 51.748 52.037 0.092 0.000 0.828 103 A CB -0.978 18.131 19.000 0.182 0.000 2.058 103 A HN 0.350 nan 8.150 nan 0.000 1.020 104 G N -0.011 108.836 108.800 0.078 0.000 3.449 104 G HA2 0.120 4.080 3.960 -0.000 0.000 0.212 104 G HA3 0.120 4.080 3.960 -0.000 0.000 0.212 104 G C 0.716 175.635 174.900 0.031 0.000 1.072 104 G CA 2.130 47.250 45.100 0.034 0.000 0.753 104 G HN 1.103 nan 8.290 nan 0.000 1.155 105 L N -1.724 119.521 121.223 0.037 0.000 2.874 105 L HA 0.731 5.071 4.340 -0.000 0.000 0.229 105 L C 1.282 178.168 176.870 0.027 0.000 1.200 105 L CA 0.006 54.860 54.840 0.024 0.000 0.976 105 L CB 0.116 42.185 42.059 0.016 0.000 1.887 105 L HN 0.505 nan 8.230 nan 0.000 0.543 106 L N -0.831 120.400 121.223 0.014 0.000 4.144 106 L HA -0.309 4.031 4.340 -0.000 0.000 0.053 106 L C -0.241 176.632 176.870 0.004 0.000 4.110 106 L CA 2.124 56.966 54.840 0.003 0.000 0.828 106 L CB -1.281 40.778 42.059 0.001 0.000 3.418 106 L HN 0.951 nan 8.230 nan 0.000 0.988 107 K N 0.286 120.692 120.400 0.009 0.000 5.464 107 K HA -0.288 4.032 4.320 -0.000 0.000 0.546 107 K C 0.374 176.981 176.600 0.011 0.000 1.400 107 K CA 1.054 57.348 56.287 0.011 0.000 1.316 107 K CB -1.068 31.439 32.500 0.012 0.000 1.861 107 K HN 0.604 nan 8.250 nan 0.000 0.307 108 K N 0.721 121.131 120.400 0.017 0.000 3.186 108 K HA -0.271 4.049 4.320 -0.000 0.000 0.302 108 K C 1.517 178.143 176.600 0.044 0.000 1.160 108 K CA 1.874 58.181 56.287 0.032 0.000 0.911 108 K CB -1.560 30.951 32.500 0.019 0.000 1.228 108 K HN 0.903 nan 8.250 nan 0.000 0.430 109 G N -0.410 108.404 108.800 0.024 0.000 2.615 109 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.213 109 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.213 109 G C 0.054 174.991 174.900 0.062 0.000 1.135 109 G CA 0.564 45.679 45.100 0.025 0.000 0.772 109 G HN 0.420 nan 8.290 nan 0.000 0.542 110 Y N -1.318 118.898 120.300 -0.140 0.000 2.507 110 Y HA -0.287 4.263 4.550 -0.000 0.000 0.022 110 Y C 0.727 176.412 175.900 -0.359 0.000 1.702 110 Y CA -0.047 57.921 58.100 -0.220 0.000 1.419 110 Y CB -0.264 38.076 38.460 -0.200 0.000 2.064 110 Y HN 0.564 nan 8.280 nan 0.000 0.254 111 R N 1.101 120.914 120.500 -1.144 0.000 2.145 111 R HA -0.155 4.185 4.340 -0.000 0.000 0.271 111 R C -0.516 175.377 176.300 -0.679 0.000 1.222 111 R CA 0.836 56.095 56.100 -1.402 0.000 1.217 111 R CB -0.417 28.999 30.300 -1.473 0.000 3.284 111 R HN 0.538 nan 8.270 nan 0.000 0.427 112 L N 3.998 124.847 121.223 -0.623 0.000 2.265 112 L HA 0.287 4.627 4.340 -0.000 0.000 0.288 112 L C -0.065 176.806 176.870 0.002 0.000 1.058 112 L CA 0.081 54.831 54.840 -0.150 0.000 0.809 112 L CB 1.096 43.114 42.059 -0.069 0.000 1.179 112 L HN 0.575 nan 8.230 nan 0.000 0.429 113 K N 6.040 126.443 120.400 0.005 0.000 2.473 113 K HA 0.298 4.618 4.320 -0.000 0.000 0.246 113 K C -0.681 175.836 176.600 -0.138 0.000 1.011 113 K CA -0.715 55.537 56.287 -0.059 0.000 0.984 113 K CB 1.036 33.520 32.500 -0.025 0.000 1.250 113 K HN 0.610 nan 8.250 nan 0.000 0.454 114 I N 6.692 127.082 120.570 -0.301 0.000 2.441 114 I HA 0.357 4.527 4.170 -0.000 0.000 0.287 114 I C -1.083 174.952 176.117 -0.136 0.000 1.049 114 I CA -0.126 61.031 61.300 -0.237 0.000 1.381 114 I CB 0.413 38.207 38.000 -0.343 0.000 1.409 114 I HN 0.661 nan 8.210 nan 0.000 0.523 115 L N 5.511 126.715 121.223 -0.032 0.000 2.845 115 L HA 0.921 5.261 4.340 -0.000 0.000 0.256 115 L C -0.694 176.188 176.870 0.021 0.000 0.968 115 L CA -0.299 54.555 54.840 0.022 0.000 0.944 115 L CB 1.139 43.204 42.059 0.011 0.000 1.494 115 L HN 0.999 nan 8.230 nan 0.000 0.419 116 G N 1.091 109.910 108.800 0.031 0.000 2.332 116 G HA2 0.191 4.151 3.960 -0.000 0.000 0.265 116 G HA3 0.191 4.151 3.960 -0.000 0.000 0.265 116 G C -1.615 173.298 174.900 0.022 0.000 1.329 116 G CA -0.174 44.939 45.100 0.021 0.000 0.949 116 G HN 0.925 nan 8.290 nan 0.000 0.476 117 E N -0.527 119.683 120.200 0.015 0.000 2.504 117 E HA 0.552 4.902 4.350 -0.000 0.000 0.253 117 E C 0.401 177.009 176.600 0.013 0.000 1.151 117 E CA -0.275 56.133 56.400 0.013 0.000 0.972 117 E CB 1.109 30.813 29.700 0.007 0.000 1.247 117 E HN 2.119 nan 8.360 nan 0.000 0.519 118 G N 1.386 110.192 108.800 0.010 0.000 3.138 118 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.685 118 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.685 118 G C -0.350 174.560 174.900 0.016 0.000 0.995 118 G CA -0.556 44.549 45.100 0.009 0.000 0.849 118 G HN 0.326 nan 8.290 nan 0.000 0.537 119 E N 0.508 120.717 120.200 0.015 0.000 2.485 119 E HA 0.371 4.721 4.350 -0.000 0.000 0.266 119 E C 1.283 177.900 176.600 0.029 0.000 1.090 119 E CA 0.697 57.109 56.400 0.021 0.000 0.987 119 E CB 0.470 30.180 29.700 0.017 0.000 0.974 119 E HN 1.159 nan 8.360 nan 0.000 0.455 120 A N 2.295 125.136 122.820 0.035 0.000 2.445 120 A HA 0.475 4.795 4.320 -0.000 0.000 0.270 120 A C -0.144 177.467 177.584 0.045 0.000 1.495 120 A CA 0.050 52.116 52.037 0.048 0.000 0.840 120 A CB 0.567 19.600 19.000 0.054 0.000 1.472 120 A HN 0.478 nan 8.150 nan 0.000 0.541 121 K N -0.397 120.035 120.400 0.053 0.000 2.561 121 K HA 0.339 4.659 4.320 -0.000 0.000 0.254 121 K C -3.010 173.618 176.600 0.047 0.000 0.942 121 K CA -1.512 54.804 56.287 0.049 0.000 0.818 121 K CB 2.105 34.641 32.500 0.059 0.000 1.306 121 K HN 0.215 nan 8.250 nan 0.000 0.435 122 P HA -0.013 nan 4.420 nan 0.000 0.257 122 P C -1.495 175.825 177.300 0.034 0.000 1.227 122 P CA 0.133 63.251 63.100 0.030 0.000 0.981 122 P CB -0.067 31.646 31.700 0.021 0.000 1.044 123 L N 0.309 121.556 121.223 0.039 0.000 2.703 123 L HA 0.553 4.893 4.340 -0.000 0.000 0.257 123 L C -0.643 176.252 176.870 0.042 0.000 0.923 123 L CA -1.471 53.391 54.840 0.038 0.000 0.936 123 L CB 1.072 43.159 42.059 0.047 0.000 1.482 123 L HN -0.287 nan 8.230 nan 0.000 0.432 124 K N 1.142 121.559 120.400 0.028 0.000 2.485 124 K HA 0.574 4.894 4.320 -0.000 0.000 0.277 124 K C -0.707 175.921 176.600 0.047 0.000 0.990 124 K CA 0.504 56.811 56.287 0.033 0.000 0.994 124 K CB 0.932 33.441 32.500 0.015 0.000 0.906 124 K HN 0.819 nan 8.250 nan 0.000 0.488 125 V N 5.400 125.369 119.914 0.092 0.000 2.610 125 V HA 0.411 4.531 4.120 -0.000 0.000 0.298 125 V C -1.125 175.083 176.094 0.190 0.000 1.067 125 V CA -0.773 61.597 62.300 0.117 0.000 0.894 125 V CB 1.723 33.643 31.823 0.161 0.000 1.015 125 V HN 0.475 nan 8.190 nan 0.000 0.432 126 V N 5.985 125.959 119.914 0.100 0.000 2.997 126 V HA 1.037 5.157 4.120 -0.000 0.000 0.311 126 V C 0.721 176.837 176.094 0.037 0.000 1.066 126 V CA 0.532 62.895 62.300 0.105 0.000 1.039 126 V CB 1.296 33.137 31.823 0.030 0.000 1.081 126 V HN 1.547 nan 8.190 nan 0.000 0.467 127 A N 0.706 123.546 122.820 0.033 0.000 2.428 127 A HA 0.525 4.845 4.320 -0.000 0.000 0.304 127 A C -0.074 177.513 177.584 0.005 0.000 1.085 127 A CA -0.378 51.634 52.037 -0.041 0.000 0.605 127 A CB 0.512 19.203 19.000 -0.514 0.000 1.393 127 A HN 0.846 nan 8.150 nan 0.000 0.541 128 H N -0.501 118.552 119.070 -0.027 0.000 2.885 128 H HA 0.563 5.119 4.556 -0.000 0.000 0.260 128 H C 0.492 175.911 175.328 0.152 0.000 0.985 128 H CA 0.889 57.007 56.048 0.116 0.000 1.210 128 H CB 1.122 30.987 29.762 0.172 0.000 1.466 128 H HN 1.131 nan 8.280 nan 0.000 0.493 129 A N 0.791 123.684 122.820 0.122 0.000 2.590 129 A HA 0.516 4.836 4.320 -0.000 0.000 0.296 129 A C -1.991 175.557 177.584 -0.060 0.000 1.050 129 A CA -0.629 51.458 52.037 0.084 0.000 0.697 129 A CB 0.665 19.575 19.000 -0.150 0.000 1.277 129 A HN 0.103 nan 8.150 nan 0.000 0.411 130 F N 1.327 121.263 119.950 -0.024 0.000 2.556 130 F HA 0.580 5.107 4.527 -0.000 0.000 0.314 130 F C 0.999 176.780 175.800 -0.032 0.000 1.106 130 F CA -0.533 57.458 58.000 -0.015 0.000 0.911 130 F CB 2.534 41.532 39.000 -0.004 0.000 1.190 130 F HN 0.698 nan 8.300 nan 0.000 0.448 131 S N 1.819 117.604 115.700 0.141 0.000 2.585 131 S HA 0.224 4.694 4.470 -0.000 0.000 0.273 131 S C 0.957 175.603 174.600 0.076 0.000 1.339 131 S CA -0.741 57.500 58.200 0.069 0.000 1.028 131 S CB 1.279 64.501 63.200 0.036 0.000 0.906 131 S HN 0.781 nan 8.310 nan 0.000 0.528 132 K N 1.429 121.852 120.400 0.038 0.000 2.015 132 K HA -0.178 4.142 4.320 -0.000 0.000 0.216 132 K C 2.465 179.082 176.600 0.027 0.000 1.052 132 K CA 1.808 58.109 56.287 0.023 0.000 0.937 132 K CB -0.848 31.658 32.500 0.009 0.000 0.719 132 K HN 0.689 nan 8.250 nan 0.000 0.446 133 S N 0.520 116.237 115.700 0.028 0.000 2.387 133 S HA -0.201 4.269 4.470 -0.000 0.000 0.230 133 S C 2.080 176.706 174.600 0.043 0.000 1.035 133 S CA 1.395 59.611 58.200 0.027 0.000 1.014 133 S CB -0.228 62.985 63.200 0.023 0.000 0.836 133 S HN 0.402 nan 8.310 nan 0.000 0.466 134 A N 1.686 124.548 122.820 0.071 0.000 1.898 134 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 134 A C 2.213 179.869 177.584 0.119 0.000 1.181 134 A CA 1.351 53.454 52.037 0.111 0.000 0.620 134 A CB -0.846 18.250 19.000 0.160 0.000 0.819 134 A HN 0.552 nan 8.150 nan 0.000 0.442 135 L N 0.265 121.542 121.223 0.089 0.000 2.191 135 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 135 L C 2.111 178.969 176.870 -0.020 0.000 1.103 135 L CA 2.177 57.007 54.840 -0.017 0.000 0.769 135 L CB -0.997 41.006 42.059 -0.093 0.000 0.908 135 L HN 0.567 nan 8.230 nan 0.000 0.438 136 E N -0.403 119.799 120.200 0.003 0.000 2.028 136 E HA -0.210 4.140 4.350 -0.000 0.000 0.190 136 E C 2.025 178.631 176.600 0.009 0.000 0.984 136 E CA 0.738 57.138 56.400 -0.001 0.000 0.800 136 E CB -0.086 29.616 29.700 0.003 0.000 0.758 136 E HN 0.391 nan 8.360 nan 0.000 0.448 137 K N 0.510 120.925 120.400 0.024 0.000 2.211 137 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 137 K C 2.000 178.619 176.600 0.032 0.000 1.047 137 K CA 0.638 56.942 56.287 0.028 0.000 0.935 137 K CB -0.035 32.487 32.500 0.037 0.000 0.728 137 K HN 0.023 nan 8.250 nan 0.000 0.452 138 L N 0.947 122.192 121.223 0.037 0.000 2.375 138 L HA -0.052 4.288 4.340 -0.000 0.000 0.215 138 L C 1.953 178.827 176.870 0.006 0.000 1.108 138 L CA 1.324 56.186 54.840 0.037 0.000 0.830 138 L CB -0.242 41.854 42.059 0.061 0.000 0.959 138 L HN -0.096 nan 8.230 nan 0.000 0.457 139 K N 1.582 121.976 120.400 -0.009 0.000 2.107 139 K HA -0.165 4.155 4.320 -0.000 0.000 0.211 139 K C 1.403 177.998 176.600 -0.009 0.000 1.049 139 K CA 1.832 58.108 56.287 -0.020 0.000 0.927 139 K CB -0.974 31.514 32.500 -0.019 0.000 0.714 139 K HN 0.274 nan 8.250 nan 0.000 0.452 140 A N 0.495 123.315 122.820 0.000 0.000 2.558 140 A HA 0.446 4.766 4.320 -0.000 0.000 0.235 140 A C -0.065 177.523 177.584 0.007 0.000 1.677 140 A CA 0.605 52.644 52.037 0.004 0.000 1.531 140 A CB -1.968 17.037 19.000 0.008 0.000 0.841 140 A HN 0.996 nan 8.150 nan 0.000 0.631 141 A N -2.804 120.017 122.820 0.002 0.000 2.435 141 A HA 0.498 4.818 4.320 -0.000 0.000 0.686 141 A C 0.835 178.426 177.584 0.012 0.000 0.138 141 A CA 0.261 52.301 52.037 0.005 0.000 0.024 141 A CB -1.247 17.759 19.000 0.009 0.000 3.974 141 A HN 2.770 nan 8.150 nan 0.000 0.548 142 G N 0.109 108.915 108.800 0.010 0.000 2.384 142 G HA2 0.734 4.694 3.960 -0.000 0.000 0.150 142 G HA3 0.734 4.694 3.960 -0.000 0.000 0.150 142 G C 0.586 175.492 174.900 0.011 0.000 1.269 142 G CA 1.078 46.192 45.100 0.023 0.000 1.094 142 G HN 2.990 nan 8.290 nan 0.000 0.467 143 G N -1.111 107.700 108.800 0.017 0.000 2.692 143 G HA2 0.595 4.555 3.960 -0.000 0.000 0.291 143 G HA3 0.595 4.555 3.960 -0.000 0.000 0.291 143 G C -0.567 174.289 174.900 -0.073 0.000 1.423 143 G CA 0.685 45.782 45.100 -0.005 0.000 0.843 143 G HN 0.728 nan 8.290 nan 0.000 0.486 144 E N 0.044 120.166 120.200 -0.130 0.000 2.734 144 E HA 0.233 4.583 4.350 -0.000 0.000 0.211 144 E C -2.093 174.435 176.600 -0.119 0.000 0.991 144 E CA -1.254 54.951 56.400 -0.324 0.000 1.065 144 E CB 0.592 30.099 29.700 -0.322 0.000 1.047 144 E HN 0.211 nan 8.360 nan 0.000 0.470 145 P HA -0.095 nan 4.420 nan 0.000 0.257 145 P C -0.303 177.100 177.300 0.172 0.000 1.189 145 P CA 0.424 63.570 63.100 0.076 0.000 0.780 145 P CB 1.119 32.865 31.700 0.077 0.000 0.772 146 V N 5.461 125.436 119.914 0.101 0.000 6.972 146 V HA 0.311 4.431 4.120 -0.000 0.000 0.271 146 V C 1.296 177.404 176.094 0.023 0.000 1.690 146 V CA 0.143 62.536 62.300 0.154 0.000 0.593 146 V CB -0.061 31.857 31.823 0.158 0.000 1.625 146 V HN 0.438 nan 8.190 nan 0.000 0.356 147 L N 0.211 121.447 121.223 0.022 0.000 3.767 147 L HA -0.318 4.022 4.340 -0.000 0.000 0.053 147 L C 0.553 177.373 176.870 -0.084 0.000 4.094 147 L CA 2.752 57.585 54.840 -0.012 0.000 0.974 147 L CB -1.475 40.576 42.059 -0.014 0.000 3.354 147 L HN 0.841 nan 8.230 nan 0.000 0.769 148 L N -2.249 118.909 121.223 -0.110 0.000 1.641 148 L HA -0.257 4.083 4.340 -0.000 0.000 0.351 148 L C 0.234 177.030 176.870 -0.123 0.000 1.082 148 L CA 0.866 55.598 54.840 -0.180 0.000 1.226 148 L CB -0.895 40.899 42.059 -0.441 0.000 0.561 148 L HN 0.851 nan 8.230 nan 0.000 0.249 149 E N -1.129 119.006 120.200 -0.107 0.000 7.527 149 E HA 0.165 4.515 4.350 -0.000 0.000 0.389 149 E C -0.479 176.124 176.600 0.006 0.000 0.568 149 E CA 1.109 57.496 56.400 -0.020 0.000 1.067 149 E CB -0.852 28.854 29.700 0.011 0.000 0.942 149 E HN 1.419 nan 8.360 nan 0.000 0.262 150 A N 0.000 122.835 122.820 0.025 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.052 52.037 0.025 0.000 0.836 150 A CB 0.000 19.006 19.000 0.011 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486