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 2j03_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 -0.836 120.387 121.223 -0.000 0.000 4.849 6 L HA 0.460 4.800 4.340 -0.000 0.000 0.254 6 L C 0.005 176.875 176.870 -0.000 0.000 1.090 6 L CA -0.696 54.144 54.840 -0.000 0.000 1.121 6 L CB 0.645 42.704 42.059 -0.000 0.000 1.875 6 L HN 0.008 nan 8.230 nan 0.000 0.526 7 R N 2.286 122.786 120.500 -0.000 0.000 2.113 7 R HA 0.104 4.444 4.340 -0.000 0.000 0.244 7 R C -1.479 174.821 176.300 -0.000 0.000 1.142 7 R CA 2.086 58.186 56.100 -0.000 0.000 0.953 7 R CB -1.285 29.015 30.300 -0.000 0.000 0.860 7 R HN 0.632 nan 8.270 nan 0.000 0.438 8 P HA 0.037 nan 4.420 nan 0.000 0.272 8 P C -0.830 176.469 177.300 -0.000 0.000 1.230 8 P CA -0.055 63.045 63.100 -0.000 0.000 0.788 8 P CB 0.315 32.014 31.700 -0.000 0.000 0.949 9 N N 1.525 120.225 118.700 -0.000 0.000 2.725 9 N HA -0.169 4.571 4.740 -0.000 0.000 0.280 9 N C -1.589 173.921 175.510 -0.000 0.000 1.017 9 N CA 0.468 53.518 53.050 -0.000 0.000 0.813 9 N CB -0.151 38.336 38.487 -0.000 0.000 0.931 9 N HN 0.363 nan 8.380 nan 0.000 0.570 10 P HA 0.182 nan 4.420 nan 0.000 0.310 10 P C 0.826 178.126 177.300 -0.000 0.000 1.351 10 P CA 0.157 63.257 63.100 -0.000 0.000 1.116 10 P CB 0.329 32.029 31.700 -0.000 0.000 1.589 11 G N 1.521 110.321 108.800 -0.000 0.000 2.785 11 G HA2 0.268 4.228 3.960 -0.000 0.000 0.256 11 G HA3 0.268 4.228 3.960 -0.000 0.000 0.256 11 G C 0.365 175.265 174.900 -0.000 0.000 1.248 11 G CA 0.222 45.322 45.100 -0.000 0.000 0.914 11 G HN 0.378 nan 8.290 nan 0.000 0.580 12 A N -0.515 122.305 122.820 -0.000 0.000 2.664 12 A HA 0.084 4.404 4.320 -0.000 0.000 0.228 12 A C 0.924 178.508 177.584 0.000 0.000 1.091 12 A CA 1.054 53.091 52.037 0.000 0.000 0.793 12 A CB -0.278 18.722 19.000 0.000 0.000 1.003 12 A HN 1.121 nan 8.150 nan 0.000 0.510 13 N N -0.355 118.345 118.700 0.000 0.000 2.976 13 N HA 0.460 5.200 4.740 -0.000 0.000 0.255 13 N C -0.814 174.697 175.510 0.000 0.000 1.312 13 N CA -0.611 52.439 53.050 0.000 0.000 0.897 13 N CB 0.468 38.955 38.487 0.000 0.000 1.184 13 N HN 0.618 nan 8.380 nan 0.000 0.497 14 K N 1.255 121.656 120.400 0.000 0.000 3.161 14 K HA -0.190 4.130 4.320 -0.000 0.000 0.270 14 K C -0.763 175.837 176.600 0.000 0.000 1.115 14 K CA 0.250 56.537 56.287 0.000 0.000 0.789 14 K CB -1.208 31.292 32.500 0.001 0.000 1.256 14 K HN 0.766 nan 8.250 nan 0.000 0.492 15 R N -0.723 119.777 120.500 0.000 0.000 2.111 15 R HA -0.041 4.299 4.340 -0.000 0.000 0.174 15 R C 0.536 176.836 176.300 -0.000 0.000 1.068 15 R CA 0.140 56.240 56.100 0.000 0.000 0.711 15 R CB -0.213 30.088 30.300 0.000 0.000 1.418 15 R HN 0.378 nan 8.270 nan 0.000 0.297 16 R N 1.150 121.650 120.500 -0.000 0.000 2.072 16 R HA 0.195 4.535 4.340 -0.000 0.000 0.214 16 R C 0.262 176.562 176.300 -0.001 0.000 1.168 16 R CA 1.108 57.207 56.100 -0.000 0.000 1.020 16 R CB 0.172 30.472 30.300 -0.000 0.000 0.914 16 R HN 0.204 nan 8.270 nan 0.000 0.449 17 K N 0.381 120.781 120.400 -0.001 0.000 3.020 17 K HA -0.156 4.164 4.320 -0.000 0.000 0.266 17 K C 0.116 176.715 176.600 -0.002 0.000 1.067 17 K CA 0.511 56.797 56.287 -0.001 0.000 0.780 17 K CB -0.689 31.810 32.500 -0.002 0.000 1.220 17 K HN 0.187 nan 8.250 nan 0.000 0.483 18 R N 1.295 121.794 120.500 -0.001 0.000 3.425 18 R HA -0.053 4.287 4.340 -0.000 0.000 0.213 18 R C -0.002 176.297 176.300 -0.002 0.000 1.890 18 R CA 0.760 56.859 56.100 -0.001 0.000 1.589 18 R CB -0.786 29.514 30.300 -0.001 0.000 1.095 18 R HN 0.237 nan 8.270 nan 0.000 0.547 19 V N -1.219 118.694 119.914 -0.002 0.000 2.192 19 V HA 0.504 4.624 4.120 -0.000 0.000 0.264 19 V C 0.913 177.004 176.094 -0.005 0.000 1.155 19 V CA -0.938 61.360 62.300 -0.003 0.000 1.005 19 V CB 0.661 32.483 31.823 -0.002 0.000 1.201 19 V HN 0.157 nan 8.190 nan 0.000 0.468 20 G N 3.339 112.136 108.800 -0.006 0.000 2.699 20 G HA2 0.356 4.316 3.960 -0.000 0.000 0.246 20 G HA3 0.356 4.316 3.960 -0.000 0.000 0.246 20 G C 0.284 175.176 174.900 -0.012 0.000 1.219 20 G CA -0.586 44.509 45.100 -0.009 0.000 0.866 20 G HN 0.941 nan 8.290 nan 0.000 0.572 21 R N 0.058 120.547 120.500 -0.019 0.000 2.457 21 R HA 0.524 4.864 4.340 -0.000 0.000 0.284 21 R C -0.138 176.149 176.300 -0.022 0.000 1.024 21 R CA -0.352 55.735 56.100 -0.023 0.000 1.025 21 R CB 1.056 31.333 30.300 -0.038 0.000 1.063 21 R HN 0.539 nan 8.270 nan 0.000 0.493 22 G N 2.718 111.507 108.800 -0.018 0.000 2.384 22 G HA2 0.435 4.394 3.960 -0.000 0.000 0.316 22 G HA3 0.435 4.394 3.960 -0.000 0.000 0.316 22 G C -2.099 172.789 174.900 -0.020 0.000 1.160 22 G CA -1.529 43.562 45.100 -0.015 0.000 0.936 22 G HN 0.472 nan 8.290 nan 0.000 0.455 23 P HA 0.090 nan 4.420 nan 0.000 0.242 23 P C 1.051 178.341 177.300 -0.015 0.000 1.197 23 P CA 0.455 63.540 63.100 -0.024 0.000 0.765 23 P CB 0.731 32.420 31.700 -0.018 0.000 0.936 24 G N -0.731 108.063 108.800 -0.009 0.000 2.800 24 G HA2 0.417 4.377 3.960 -0.000 0.000 0.340 24 G HA3 0.417 4.377 3.960 -0.000 0.000 0.340 24 G C 0.073 174.973 174.900 0.000 0.000 1.089 24 G CA -0.063 45.035 45.100 -0.003 0.000 1.144 24 G HN 0.001 nan 8.290 nan 0.000 0.461 25 S N 0.932 116.632 115.700 0.001 0.000 3.881 25 S HA 0.776 5.246 4.470 -0.000 0.000 0.189 25 S C 1.226 175.839 174.600 0.021 0.000 1.135 25 S CA 0.326 58.534 58.200 0.013 0.000 1.435 25 S CB 1.002 64.211 63.200 0.014 0.000 1.506 25 S HN 1.132 nan 8.310 nan 0.000 0.814 26 G N -0.035 108.785 108.800 0.033 0.000 4.474 26 G HA2 0.197 4.157 3.960 -0.000 0.000 0.202 26 G HA3 0.197 4.157 3.960 -0.000 0.000 0.202 26 G C -0.543 174.408 174.900 0.085 0.000 0.708 26 G CA -0.116 45.011 45.100 0.046 0.000 0.806 26 G HN 0.692 nan 8.290 nan 0.000 0.508 27 H N -0.761 118.307 119.070 -0.003 0.000 3.042 27 H HA 0.589 5.145 4.556 -0.000 0.000 0.345 27 H C 0.518 175.842 175.328 -0.006 0.000 1.052 27 H CA 0.850 56.896 56.048 -0.004 0.000 1.311 27 H CB 1.349 31.109 29.762 -0.003 0.000 1.810 27 H HN 1.184 nan 8.280 nan 0.000 0.505 28 G N 3.647 111.961 108.800 -0.809 0.000 2.846 28 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.225 28 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.225 28 G C -1.153 173.600 174.900 -0.243 0.000 1.285 28 G CA -0.464 44.340 45.100 -0.493 0.000 1.055 28 G HN 0.640 nan 8.290 nan 0.000 0.579 29 K N 1.863 122.174 120.400 -0.148 0.000 2.276 29 K HA 0.734 5.054 4.320 -0.000 0.000 0.285 29 K C 0.000 176.558 176.600 -0.071 0.000 1.062 29 K CA 0.443 56.670 56.287 -0.100 0.000 0.918 29 K CB 1.416 33.861 32.500 -0.091 0.000 1.055 29 K HN 0.739 nan 8.250 nan 0.000 0.477 30 T N 0.095 114.618 114.554 -0.051 0.000 2.711 30 T HA 0.584 4.934 4.350 -0.000 0.000 0.302 30 T C 0.220 174.913 174.700 -0.012 0.000 1.373 30 T CA -0.376 61.708 62.100 -0.028 0.000 1.000 30 T CB 1.367 70.219 68.868 -0.028 0.000 1.483 30 T HN 0.461 nan 8.240 nan 0.000 0.499 31 A N 0.905 123.722 122.820 -0.005 0.000 2.542 31 A HA -0.350 3.970 4.320 -0.000 0.000 0.365 31 A C 2.032 179.619 177.584 0.004 0.000 1.621 31 A CA 4.124 56.161 52.037 0.001 0.000 1.021 31 A CB -2.952 16.049 19.000 0.001 0.000 1.485 31 A HN 1.921 nan 8.150 nan 0.000 0.685 32 T N -3.026 111.532 114.554 0.006 0.000 3.007 32 T HA 0.280 4.630 4.350 -0.000 0.000 0.270 32 T C 0.845 175.558 174.700 0.022 0.000 1.107 32 T CA 1.584 63.692 62.100 0.014 0.000 1.118 32 T CB -0.209 68.671 68.868 0.019 0.000 0.889 32 T HN 1.678 nan 8.240 nan 0.000 0.506 33 R N -0.003 120.505 120.500 0.012 0.000 1.375 33 R HA 0.031 4.371 4.340 -0.000 0.000 0.445 33 R C 0.582 176.894 176.300 0.021 0.000 1.333 33 R CA 0.600 56.706 56.100 0.009 0.000 1.298 33 R CB -1.480 28.829 30.300 0.015 0.000 3.461 33 R HN 0.790 nan 8.270 nan 0.000 0.516 34 G N 4.300 113.086 108.800 -0.023 0.000 2.863 34 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.334 34 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.334 34 G C 0.238 175.157 174.900 0.032 0.000 0.227 34 G CA 1.558 46.597 45.100 -0.100 0.000 1.215 34 G HN 1.455 nan 8.290 nan 0.000 0.333 35 H N -1.438 117.620 119.070 -0.020 0.000 2.991 35 H HA -0.272 4.284 4.556 -0.000 0.000 0.255 35 H C 0.375 175.696 175.328 -0.013 0.000 0.700 35 H CA 0.798 56.836 56.048 -0.016 0.000 0.964 35 H CB -0.139 29.614 29.762 -0.014 0.000 1.230 35 H HN 0.617 nan 8.280 nan 0.000 0.450 36 K N 1.251 121.705 120.400 0.089 0.000 2.995 36 K HA 0.162 4.482 4.320 -0.000 0.000 0.304 36 K C 0.848 177.447 176.600 -0.002 0.000 3.048 36 K CA -0.095 56.197 56.287 0.009 0.000 1.611 36 K CB -0.550 31.971 32.500 0.035 0.000 3.266 36 K HN 1.132 nan 8.250 nan 0.000 0.276 37 G N 3.162 111.967 108.800 0.008 0.000 2.390 37 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.299 37 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.299 37 G C 0.115 175.012 174.900 -0.006 0.000 1.002 37 G CA 2.138 47.239 45.100 0.002 0.000 0.979 37 G HN 0.546 nan 8.290 nan 0.000 0.513 38 Q N -2.906 116.888 119.800 -0.010 0.000 1.594 38 Q HA 0.675 5.015 4.340 -0.000 0.000 0.145 38 Q C -0.031 175.961 176.000 -0.013 0.000 0.421 38 Q CA -0.482 55.313 55.803 -0.013 0.000 0.726 38 Q CB 0.872 29.598 28.738 -0.020 0.000 0.772 38 Q HN 0.135 nan 8.270 nan 0.000 0.187 39 K N -0.458 119.932 120.400 -0.017 0.000 2.976 39 K HA 0.170 4.490 4.320 -0.000 0.000 0.326 39 K C -1.330 175.258 176.600 -0.021 0.000 1.180 39 K CA 0.568 56.845 56.287 -0.017 0.000 0.936 39 K CB 1.252 33.743 32.500 -0.014 0.000 1.355 39 K HN 0.511 nan 8.250 nan 0.000 0.388 40 S N 1.332 117.019 115.700 -0.021 0.000 3.867 40 S HA -0.149 4.321 4.470 -0.000 0.000 0.334 40 S C -0.818 173.766 174.600 -0.027 0.000 1.069 40 S CA 1.287 59.472 58.200 -0.024 0.000 0.977 40 S CB -0.512 62.673 63.200 -0.026 0.000 0.889 40 S HN 0.427 nan 8.310 nan 0.000 0.484 41 R N 0.041 120.527 120.500 -0.024 0.000 2.812 41 R HA 0.205 4.545 4.340 -0.000 0.000 0.179 41 R C 0.187 176.479 176.300 -0.014 0.000 1.407 41 R CA 0.562 56.648 56.100 -0.024 0.000 1.031 41 R CB -0.207 30.069 30.300 -0.040 0.000 1.491 41 R HN 0.506 nan 8.270 nan 0.000 0.619 42 S N -2.720 112.974 115.700 -0.011 0.000 2.648 42 S HA 0.270 4.740 4.470 -0.000 0.000 0.270 42 S C 0.845 175.442 174.600 -0.005 0.000 1.034 42 S CA 0.349 58.545 58.200 -0.007 0.000 1.376 42 S CB 1.505 64.700 63.200 -0.009 0.000 1.227 42 S HN 0.470 nan 8.310 nan 0.000 0.676 43 G N 0.198 108.994 108.800 -0.007 0.000 4.398 43 G HA2 0.515 4.475 3.960 -0.000 0.000 0.224 43 G HA3 0.515 4.475 3.960 -0.000 0.000 0.224 43 G C 0.319 175.214 174.900 -0.008 0.000 0.991 43 G CA 0.301 45.398 45.100 -0.006 0.000 1.262 43 G HN 1.586 nan 8.290 nan 0.000 0.704 44 G N -0.601 108.193 108.800 -0.009 0.000 2.841 44 G HA2 0.343 4.303 3.960 -0.000 0.000 0.684 44 G HA3 0.343 4.303 3.960 -0.000 0.000 0.684 44 G C -0.978 173.910 174.900 -0.020 0.000 1.273 44 G CA -0.229 44.864 45.100 -0.012 0.000 0.811 44 G HN 1.061 nan 8.290 nan 0.000 0.631 45 L N 0.973 122.185 121.223 -0.019 0.000 2.271 45 L HA 0.780 5.120 4.340 -0.000 0.000 0.265 45 L C 1.718 178.568 176.870 -0.034 0.000 1.013 45 L CA -1.034 53.790 54.840 -0.027 0.000 0.820 45 L CB 1.582 43.630 42.059 -0.020 0.000 1.352 45 L HN 0.676 nan 8.230 nan 0.000 0.443 46 K N 0.264 120.634 120.400 -0.050 0.000 1.991 46 K HA -0.135 4.185 4.320 -0.000 0.000 0.212 46 K C 0.499 177.092 176.600 -0.012 0.000 1.049 46 K CA 2.404 58.641 56.287 -0.084 0.000 0.932 46 K CB 0.028 32.444 32.500 -0.140 0.000 0.717 46 K HN 0.733 nan 8.250 nan 0.000 0.441 47 D N -2.788 117.636 120.400 0.041 0.000 2.756 47 D HA 0.125 4.765 4.640 -0.000 0.000 0.148 47 D C -1.484 174.850 176.300 0.057 0.000 1.444 47 D CA 0.034 54.086 54.000 0.088 0.000 1.556 47 D CB -0.326 40.587 40.800 0.189 0.000 1.646 47 D HN 0.063 nan 8.370 nan 0.000 0.205 48 P HA 0.160 nan 4.420 nan 0.000 0.211 48 P C 0.605 177.953 177.300 0.081 0.000 1.183 48 P CA 0.465 63.609 63.100 0.072 0.000 0.901 48 P CB 0.933 32.658 31.700 0.042 0.000 0.762 49 R N -0.184 120.344 120.500 0.047 0.000 3.602 49 R HA -0.304 4.036 4.340 -0.000 0.000 0.534 49 R C 2.346 178.656 176.300 0.017 0.000 0.243 49 R CA 3.014 59.130 56.100 0.028 0.000 1.577 49 R CB -1.623 28.693 30.300 0.027 0.000 0.837 49 R HN 0.358 nan 8.270 nan 0.000 0.592 50 R N 0.347 120.842 120.500 -0.007 0.000 2.057 50 R HA 0.027 4.367 4.340 -0.000 0.000 0.229 50 R C 1.284 177.543 176.300 -0.068 0.000 1.136 50 R CA 1.024 57.075 56.100 -0.082 0.000 0.952 50 R CB -0.572 29.614 30.300 -0.190 0.000 0.848 50 R HN 0.118 nan 8.270 nan 0.000 0.430 51 F N 2.159 122.107 119.950 -0.004 0.000 2.521 51 F HA 0.011 4.538 4.527 -0.000 0.000 0.298 51 F C 0.847 176.644 175.800 -0.005 0.000 1.289 51 F CA 0.611 58.609 58.000 -0.004 0.000 1.315 51 F CB 0.088 39.086 39.000 -0.004 0.000 1.257 51 F HN 0.190 nan 8.300 nan 0.000 0.541 52 E N -0.497 119.984 120.200 0.468 0.000 9.118 52 E HA -0.118 4.232 4.350 -0.000 0.000 0.465 52 E C 0.643 177.314 176.600 0.118 0.000 1.357 52 E CA 1.389 57.911 56.400 0.203 0.000 2.356 52 E CB -1.258 28.495 29.700 0.089 0.000 1.026 52 E HN 0.956 nan 8.360 nan 0.000 0.393 53 G N -0.735 108.107 108.800 0.069 0.000 3.031 53 G HA2 0.166 4.126 3.960 -0.000 0.000 0.198 53 G HA3 0.166 4.126 3.960 -0.000 0.000 0.198 53 G C 0.912 175.835 174.900 0.039 0.000 1.242 53 G CA 0.776 45.901 45.100 0.042 0.000 0.878 53 G HN 1.835 nan 8.290 nan 0.000 0.493 54 G N 0.015 108.856 108.800 0.068 0.000 2.135 54 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.183 54 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.183 54 G C 0.617 175.551 174.900 0.057 0.000 1.004 54 G CA 1.428 46.565 45.100 0.062 0.000 0.677 54 G HN 1.006 nan 8.290 nan 0.000 0.512 55 R N -0.303 120.233 120.500 0.060 0.000 1.950 55 R HA 0.502 4.842 4.340 -0.000 0.000 0.197 55 R C 1.658 177.981 176.300 0.038 0.000 1.471 55 R CA 1.497 57.621 56.100 0.041 0.000 1.156 55 R CB 0.066 30.385 30.300 0.032 0.000 0.905 55 R HN 0.323 nan 8.270 nan 0.000 0.489 56 S N -1.406 114.313 115.700 0.033 0.000 2.631 56 S HA 0.160 4.630 4.470 -0.000 0.000 0.248 56 S C -0.421 174.178 174.600 -0.003 0.000 0.949 56 S CA 0.156 58.365 58.200 0.016 0.000 1.470 56 S CB 0.967 64.171 63.200 0.007 0.000 1.248 56 S HN 0.657 nan 8.310 nan 0.000 0.662 57 T N 1.547 116.103 114.554 0.004 0.000 14.002 57 T HA -0.241 4.109 4.350 -0.000 0.000 0.419 57 T C 0.198 174.884 174.700 -0.024 0.000 1.441 57 T CA 1.805 63.890 62.100 -0.024 0.000 2.337 57 T CB -1.236 67.579 68.868 -0.088 0.000 2.767 57 T HN 0.485 nan 8.240 nan 0.000 0.348 58 T N 0.742 115.273 114.554 -0.039 0.000 4.275 58 T HA 0.355 4.705 4.350 -0.000 0.000 0.157 58 T C -0.374 174.298 174.700 -0.046 0.000 0.575 58 T CA 0.026 62.107 62.100 -0.032 0.000 1.028 58 T CB -0.213 68.638 68.868 -0.027 0.000 1.168 58 T HN 0.597 nan 8.240 nan 0.000 0.515 59 L N 1.023 122.216 121.223 -0.049 0.000 3.267 59 L HA 0.579 4.919 4.340 -0.000 0.000 0.289 59 L C 1.375 178.224 176.870 -0.036 0.000 1.260 59 L CA 0.023 54.830 54.840 -0.056 0.000 1.034 59 L CB 0.188 42.199 42.059 -0.080 0.000 1.413 59 L HN 0.451 nan 8.230 nan 0.000 0.594 60 M N -0.291 119.292 119.600 -0.028 0.000 2.447 60 M HA 0.160 4.640 4.480 -0.000 0.000 0.266 60 M C 0.353 176.643 176.300 -0.017 0.000 1.120 60 M CA 0.134 55.423 55.300 -0.019 0.000 1.166 60 M CB 0.377 32.968 32.600 -0.014 0.000 1.349 60 M HN 0.180 nan 8.290 nan 0.000 0.463 61 R N 2.542 123.030 120.500 -0.020 0.000 2.489 61 R HA 0.212 4.552 4.340 -0.000 0.000 0.287 61 R C -0.579 175.710 176.300 -0.018 0.000 1.053 61 R CA -0.088 56.001 56.100 -0.017 0.000 1.036 61 R CB -1.000 29.289 30.300 -0.018 0.000 0.966 61 R HN 0.187 nan 8.270 nan 0.000 0.432 62 L N 1.566 122.780 121.223 -0.015 0.000 2.416 62 L HA 0.390 4.730 4.340 -0.000 0.000 0.272 62 L C -1.650 175.211 176.870 -0.015 0.000 1.161 62 L CA -1.882 52.949 54.840 -0.014 0.000 0.845 62 L CB -0.331 41.721 42.059 -0.011 0.000 1.119 62 L HN 0.631 nan 8.230 nan 0.000 0.464 63 P HA 0.180 nan 4.420 nan 0.000 0.268 63 P C 0.313 177.605 177.300 -0.013 0.000 1.541 63 P CA -0.424 62.666 63.100 -0.015 0.000 1.093 63 P CB 1.310 33.000 31.700 -0.017 0.000 1.551 64 K N 3.394 123.787 120.400 -0.012 0.000 2.062 64 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 64 K C 0.925 177.518 176.600 -0.011 0.000 1.051 64 K CA 0.322 56.602 56.287 -0.010 0.000 0.941 64 K CB -0.106 32.388 32.500 -0.010 0.000 0.719 64 K HN 0.320 nan 8.250 nan 0.000 0.440 65 R N 1.443 121.936 120.500 -0.012 0.000 3.908 65 R HA -0.090 4.250 4.340 -0.000 0.000 0.299 65 R C 0.371 176.664 176.300 -0.011 0.000 0.624 65 R CA 0.269 56.361 56.100 -0.012 0.000 0.997 65 R CB -0.577 29.715 30.300 -0.013 0.000 0.917 65 R HN 0.247 nan 8.270 nan 0.000 0.339 66 G N 3.300 112.094 108.800 -0.010 0.000 2.666 66 G HA2 0.115 4.075 3.960 -0.000 0.000 0.207 66 G HA3 0.115 4.075 3.960 -0.000 0.000 0.207 66 G C -0.043 174.851 174.900 -0.010 0.000 1.481 66 G CA -0.506 44.588 45.100 -0.010 0.000 1.071 66 G HN 0.707 nan 8.290 nan 0.000 0.572 67 M N 0.615 120.209 119.600 -0.009 0.000 2.775 67 M HA -0.168 4.312 4.480 -0.000 0.000 0.167 67 M C 0.102 176.396 176.300 -0.010 0.000 1.214 67 M CA 0.605 55.900 55.300 -0.009 0.000 0.694 67 M CB -1.387 31.207 32.600 -0.010 0.000 1.202 67 M HN 0.625 nan 8.290 nan 0.000 0.766 68 Q N 2.856 122.650 119.800 -0.010 0.000 2.263 68 Q HA 0.616 4.956 4.340 -0.000 0.000 0.266 68 Q C 0.101 176.095 176.000 -0.010 0.000 1.002 68 Q CA -0.486 55.310 55.803 -0.010 0.000 0.790 68 Q CB 1.502 30.233 28.738 -0.011 0.000 1.272 68 Q HN 1.048 nan 8.270 nan 0.000 0.435 69 G N 2.535 111.329 108.800 -0.010 0.000 2.505 69 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.191 69 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.191 69 G C -0.318 174.577 174.900 -0.008 0.000 0.542 69 G CA 0.556 45.650 45.100 -0.009 0.000 0.917 69 G HN 0.830 nan 8.290 nan 0.000 0.336 70 Q N 1.051 120.846 119.800 -0.008 0.000 3.052 70 Q HA 0.722 5.062 4.340 -0.000 0.000 0.218 70 Q C 1.823 177.819 176.000 -0.006 0.000 1.162 70 Q CA 1.083 56.882 55.803 -0.007 0.000 0.379 70 Q CB 0.423 29.157 28.738 -0.006 0.000 5.651 70 Q HN 0.996 nan 8.270 nan 0.000 0.323 71 V N -1.120 118.791 119.914 -0.006 0.000 3.103 71 V HA 0.193 4.313 4.120 -0.000 0.000 0.229 71 V C -1.399 174.691 176.094 -0.006 0.000 1.304 71 V CA 0.181 62.478 62.300 -0.005 0.000 1.298 71 V CB -0.563 31.257 31.823 -0.004 0.000 1.093 71 V HN 0.672 nan 8.190 nan 0.000 0.489 72 P HA 0.167 nan 4.420 nan 0.000 0.218 72 P C 0.667 177.962 177.300 -0.007 0.000 1.146 72 P CA 1.841 64.937 63.100 -0.006 0.000 0.813 72 P CB -0.198 31.499 31.700 -0.005 0.000 0.778 73 G N -1.377 107.418 108.800 -0.008 0.000 2.236 73 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.231 73 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.231 73 G C -1.138 173.755 174.900 -0.012 0.000 1.334 73 G CA -0.395 44.699 45.100 -0.010 0.000 1.137 73 G HN 0.285 nan 8.290 nan 0.000 0.482 74 E N 0.076 120.268 120.200 -0.014 0.000 2.391 74 E HA 0.475 4.825 4.350 -0.000 0.000 0.255 74 E C 0.431 177.021 176.600 -0.017 0.000 1.187 74 E CA -0.434 55.956 56.400 -0.017 0.000 0.941 74 E CB 0.348 30.035 29.700 -0.021 0.000 1.010 74 E HN 0.638 nan 8.360 nan 0.000 0.458 75 I N 1.760 122.320 120.570 -0.018 0.000 2.355 75 I HA 0.312 4.482 4.170 -0.000 0.000 0.288 75 I C -0.282 175.821 176.117 -0.022 0.000 0.999 75 I CA -1.288 60.002 61.300 -0.016 0.000 1.163 75 I CB 0.411 38.404 38.000 -0.011 0.000 1.316 75 I HN 0.447 nan 8.210 nan 0.000 0.454 76 K N 7.740 128.125 120.400 -0.025 0.000 2.319 76 K HA 0.069 4.389 4.320 -0.000 0.000 0.277 76 K C -0.079 176.503 176.600 -0.030 0.000 1.111 76 K CA 0.385 56.648 56.287 -0.040 0.000 1.093 76 K CB 0.025 32.503 32.500 -0.036 0.000 0.910 76 K HN 0.799 nan 8.250 nan 0.000 0.452 77 R N 3.840 124.317 120.500 -0.038 0.000 2.744 77 R HA 0.546 4.886 4.340 -0.000 0.000 0.279 77 R C -2.490 173.808 176.300 -0.003 0.000 0.977 77 R CA -2.025 54.074 56.100 -0.002 0.000 0.906 77 R CB 0.730 31.032 30.300 0.005 0.000 1.197 77 R HN 0.297 nan 8.270 nan 0.000 0.463 78 P HA 0.051 nan 4.420 nan 0.000 0.265 78 P C -0.915 176.622 177.300 0.395 0.000 1.222 78 P CA 0.004 63.301 63.100 0.329 0.000 0.767 78 P CB 0.602 32.656 31.700 0.590 0.000 0.801 79 R N 2.939 123.633 120.500 0.323 0.000 2.457 79 R HA 0.444 4.784 4.340 -0.000 0.000 0.284 79 R C -0.322 176.307 176.300 0.549 0.000 1.024 79 R CA -0.534 55.758 56.100 0.319 0.000 1.025 79 R CB 1.040 31.404 30.300 0.107 0.000 1.063 79 R HN 0.510 nan 8.270 nan 0.000 0.493 80 Y N 1.147 121.473 120.300 0.044 0.000 2.376 80 Y HA 0.112 4.662 4.550 -0.000 0.000 0.326 80 Y C 0.077 175.960 175.900 -0.029 0.000 0.970 80 Y CA -1.171 56.920 58.100 -0.016 0.000 1.248 80 Y CB 1.950 40.394 38.460 -0.027 0.000 1.117 80 Y HN 0.461 nan 8.280 nan 0.000 0.476 81 Q N 2.631 122.464 119.800 0.054 0.000 2.313 81 Q HA 0.393 4.733 4.340 -0.000 0.000 0.266 81 Q C -0.122 175.884 176.000 0.011 0.000 0.989 81 Q CA -0.119 55.698 55.803 0.023 0.000 0.890 81 Q CB 1.247 29.979 28.738 -0.009 0.000 1.200 81 Q HN 0.770 nan 8.270 nan 0.000 0.396 82 G N 2.097 110.909 108.800 0.020 0.000 2.367 82 G HA2 0.550 4.510 3.960 -0.000 0.000 0.314 82 G HA3 0.550 4.510 3.960 -0.000 0.000 0.314 82 G C -1.528 173.374 174.900 0.003 0.000 1.130 82 G CA -0.393 44.714 45.100 0.011 0.000 0.864 82 G HN 0.715 nan 8.290 nan 0.000 0.486 83 V N 3.112 123.022 119.914 -0.006 0.000 2.655 83 V HA 0.380 4.500 4.120 -0.000 0.000 0.301 83 V C -0.354 175.742 176.094 0.002 0.000 1.082 83 V CA -1.125 61.177 62.300 0.002 0.000 0.899 83 V CB 1.149 32.975 31.823 0.005 0.000 1.014 83 V HN 0.839 nan 8.190 nan 0.000 0.429 84 N N 4.390 123.097 118.700 0.012 0.000 2.399 84 N HA 0.293 5.033 4.740 -0.000 0.000 0.250 84 N C 1.037 176.553 175.510 0.010 0.000 1.272 84 N CA 0.123 53.181 53.050 0.013 0.000 0.928 84 N CB 1.322 39.819 38.487 0.016 0.000 1.158 84 N HN 0.848 nan 8.380 nan 0.000 0.463 85 L N -0.161 121.066 121.223 0.007 0.000 2.592 85 L HA 0.162 4.502 4.340 -0.000 0.000 0.227 85 L C 1.757 178.620 176.870 -0.011 0.000 1.127 85 L CA 0.402 55.237 54.840 -0.008 0.000 0.884 85 L CB -0.256 41.802 42.059 -0.001 0.000 1.065 85 L HN 0.519 nan 8.230 nan 0.000 0.457 86 K N -0.708 119.694 120.400 0.004 0.000 2.432 86 K HA -0.013 4.307 4.320 -0.000 0.000 0.196 86 K C 0.524 177.134 176.600 0.017 0.000 1.038 86 K CA 0.967 57.258 56.287 0.007 0.000 0.986 86 K CB 0.076 32.583 32.500 0.011 0.000 0.782 86 K HN 0.281 nan 8.250 nan 0.000 0.485 87 D N 0.214 120.630 120.400 0.025 0.000 2.441 87 D HA 0.012 4.652 4.640 -0.000 0.000 0.210 87 D C 1.330 177.678 176.300 0.079 0.000 1.102 87 D CA 0.078 54.111 54.000 0.055 0.000 0.840 87 D CB 0.540 41.374 40.800 0.056 0.000 0.990 87 D HN 0.144 nan 8.370 nan 0.000 0.505 88 L N 1.351 122.579 121.223 0.008 0.000 2.130 88 L HA 0.229 4.569 4.340 -0.000 0.000 0.200 88 L C 2.115 178.811 176.870 -0.290 0.000 1.075 88 L CA 1.106 55.887 54.840 -0.099 0.000 0.768 88 L CB -0.623 41.371 42.059 -0.108 0.000 0.933 88 L HN -0.101 nan 8.230 nan 0.000 0.451 89 A N -0.169 122.549 122.820 -0.170 0.000 2.245 89 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 89 A C 2.240 179.760 177.584 -0.107 0.000 1.171 89 A CA 1.121 53.057 52.037 -0.168 0.000 0.688 89 A CB -0.895 18.058 19.000 -0.077 0.000 0.781 89 A HN 0.441 nan 8.150 nan 0.000 0.479 90 R N -0.349 120.149 120.500 -0.003 0.000 2.204 90 R HA -0.174 4.166 4.340 -0.000 0.000 0.253 90 R C 0.061 176.550 176.300 0.314 0.000 1.172 90 R CA 1.928 58.143 56.100 0.191 0.000 0.994 90 R CB -0.570 29.928 30.300 0.330 0.000 0.874 90 R HN 0.627 nan 8.270 nan 0.000 0.462 91 F N -3.075 116.880 119.950 0.008 0.000 2.869 91 F HA 0.692 5.219 4.527 -0.000 0.000 0.325 91 F C -0.619 175.187 175.800 0.010 0.000 1.184 91 F CA -1.668 56.337 58.000 0.008 0.000 0.951 91 F CB 0.846 39.850 39.000 0.007 0.000 1.421 91 F HN -0.163 nan 8.300 nan 0.000 0.501 92 E N -1.173 119.087 120.200 0.101 0.000 2.458 92 E HA 0.602 4.952 4.350 -0.000 0.000 0.278 92 E C -0.177 176.463 176.600 0.067 0.000 1.004 92 E CA -0.344 56.044 56.400 -0.021 0.000 0.823 92 E CB 2.247 31.941 29.700 -0.010 0.000 1.396 92 E HN 1.282 nan 8.360 nan 0.000 0.463 93 G N 1.274 110.087 108.800 0.021 0.000 2.731 93 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 93 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 93 G C -0.883 174.034 174.900 0.029 0.000 1.349 93 G CA 0.028 45.153 45.100 0.042 0.000 1.225 93 G HN 0.523 nan 8.290 nan 0.000 0.526 94 E N 0.695 120.930 120.200 0.057 0.000 2.331 94 E HA 0.499 4.849 4.350 -0.000 0.000 0.243 94 E C -0.197 176.452 176.600 0.081 0.000 0.925 94 E CA -0.563 55.866 56.400 0.048 0.000 0.760 94 E CB 1.353 31.078 29.700 0.041 0.000 1.254 94 E HN 1.033 nan 8.360 nan 0.000 0.419 95 V N 2.098 122.048 119.914 0.060 0.000 2.406 95 V HA 0.724 4.844 4.120 -0.000 0.000 0.272 95 V C -0.073 176.069 176.094 0.081 0.000 1.043 95 V CA -0.001 62.362 62.300 0.104 0.000 0.915 95 V CB 0.703 32.519 31.823 -0.012 0.000 0.988 95 V HN 0.633 nan 8.190 nan 0.000 0.466 96 T N 2.905 117.515 114.554 0.093 0.000 2.816 96 T HA 0.717 5.067 4.350 -0.000 0.000 0.299 96 T C -3.110 171.625 174.700 0.058 0.000 1.230 96 T CA -2.015 60.119 62.100 0.057 0.000 1.007 96 T CB 1.951 70.840 68.868 0.036 0.000 1.289 96 T HN 0.482 nan 8.240 nan 0.000 0.508 97 P HA 0.170 nan 4.420 nan 0.000 0.272 97 P C 0.699 178.020 177.300 0.035 0.000 1.243 97 P CA 0.936 64.063 63.100 0.045 0.000 0.803 97 P CB 0.191 31.936 31.700 0.075 0.000 0.974 98 E N -0.571 119.644 120.200 0.025 0.000 4.540 98 E HA -0.296 4.054 4.350 -0.000 0.000 0.175 98 E C 1.038 177.646 176.600 0.015 0.000 1.236 98 E CA 1.990 58.400 56.400 0.016 0.000 2.396 98 E CB -2.179 27.530 29.700 0.014 0.000 1.797 98 E HN 0.246 nan 8.360 nan 0.000 0.437 99 L N 0.509 121.751 121.223 0.030 0.000 2.187 99 L HA 0.020 4.360 4.340 -0.000 0.000 0.213 99 L C 1.601 178.484 176.870 0.022 0.000 1.100 99 L CA 1.807 56.667 54.840 0.033 0.000 0.765 99 L CB -0.403 41.710 42.059 0.089 0.000 0.904 99 L HN 0.392 nan 8.230 nan 0.000 0.437 100 L N -2.076 119.175 121.223 0.046 0.000 2.539 100 L HA 0.083 4.423 4.340 -0.000 0.000 0.160 100 L C 2.181 179.053 176.870 0.003 0.000 1.447 100 L CA 1.240 56.105 54.840 0.042 0.000 3.093 100 L CB -1.504 40.592 42.059 0.061 0.000 2.998 100 L HN 0.091 nan 8.230 nan 0.000 1.023 101 V N 0.721 120.639 119.914 0.006 0.000 1.578 101 V HA -0.473 3.647 4.120 -0.000 0.000 0.128 101 V C 2.695 178.781 176.094 -0.014 0.000 1.207 101 V CA 2.978 65.276 62.300 -0.002 0.000 2.497 101 V CB -0.689 31.135 31.823 0.001 0.000 0.879 101 V HN 0.833 nan 8.190 nan 0.000 0.464 102 R N 1.570 122.059 120.500 -0.018 0.000 2.388 102 R HA 0.044 4.383 4.340 -0.000 0.000 0.233 102 R C 0.354 176.624 176.300 -0.049 0.000 1.156 102 R CA 1.496 57.578 56.100 -0.029 0.000 1.036 102 R CB -1.080 29.202 30.300 -0.030 0.000 0.847 102 R HN 1.273 nan 8.270 nan 0.000 0.483 103 A N -3.383 119.405 122.820 -0.053 0.000 2.586 103 A HA 0.517 4.837 4.320 -0.000 0.000 0.290 103 A C 0.459 178.015 177.584 -0.046 0.000 1.086 103 A CA -0.172 51.819 52.037 -0.076 0.000 0.665 103 A CB 0.332 19.240 19.000 -0.153 0.000 1.279 103 A HN 0.263 nan 8.150 nan 0.000 0.423 104 G N -0.690 108.086 108.800 -0.039 0.000 2.665 104 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.326 104 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.326 104 G C 0.066 174.972 174.900 0.008 0.000 1.231 104 G CA 1.352 46.452 45.100 0.000 0.000 0.992 104 G HN 1.568 nan 8.290 nan 0.000 0.549 105 L N -0.102 121.134 121.223 0.022 0.000 2.335 105 L HA 0.926 5.266 4.340 -0.000 0.000 0.268 105 L C 1.119 177.994 176.870 0.009 0.000 1.016 105 L CA 0.103 54.952 54.840 0.015 0.000 0.805 105 L CB 1.159 43.229 42.059 0.019 0.000 1.311 105 L HN 0.959 nan 8.230 nan 0.000 0.456 106 L N -1.659 119.566 121.223 0.004 0.000 5.611 106 L HA -0.189 4.151 4.340 -0.000 0.000 0.053 106 L C -0.239 176.633 176.870 0.003 0.000 3.520 106 L CA 1.260 56.099 54.840 -0.001 0.000 0.999 106 L CB -1.142 40.913 42.059 -0.007 0.000 3.301 106 L HN 0.912 nan 8.230 nan 0.000 1.168 107 K N 0.418 120.820 120.400 0.003 0.000 4.868 107 K HA -0.253 4.067 4.320 -0.000 0.000 0.324 107 K C 0.208 176.816 176.600 0.014 0.000 0.971 107 K CA 1.103 57.394 56.287 0.006 0.000 1.034 107 K CB -1.547 30.955 32.500 0.003 0.000 1.672 107 K HN 0.573 nan 8.250 nan 0.000 0.426 108 K N -1.204 119.210 120.400 0.023 0.000 3.363 108 K HA -0.223 4.097 4.320 -0.000 0.000 0.313 108 K C 1.418 178.058 176.600 0.066 0.000 1.259 108 K CA 1.669 57.985 56.287 0.048 0.000 0.942 108 K CB -1.934 30.587 32.500 0.036 0.000 1.229 108 K HN 0.872 nan 8.250 nan 0.000 0.440 109 G N -0.656 108.167 108.800 0.039 0.000 2.601 109 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.214 109 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.214 109 G C 0.433 175.397 174.900 0.105 0.000 1.132 109 G CA 1.087 46.212 45.100 0.043 0.000 0.761 109 G HN 0.400 nan 8.290 nan 0.000 0.550 110 Y N -1.695 118.533 120.300 -0.119 0.000 2.928 110 Y HA -0.255 4.295 4.550 -0.000 0.000 0.464 110 Y C 0.733 176.384 175.900 -0.415 0.000 1.218 110 Y CA 0.068 58.050 58.100 -0.197 0.000 2.423 110 Y CB -0.928 37.446 38.460 -0.143 0.000 1.255 110 Y HN 0.281 nan 8.280 nan 0.000 0.636 111 R N 1.354 121.347 120.500 -0.845 0.000 2.466 111 R HA 0.169 4.509 4.340 -0.000 0.000 0.280 111 R C -0.294 175.441 176.300 -0.942 0.000 0.926 111 R CA 0.786 55.973 56.100 -1.521 0.000 1.127 111 R CB -0.379 28.809 30.300 -1.853 0.000 0.871 111 R HN 0.478 nan 8.270 nan 0.000 0.421 112 L N 4.103 124.770 121.223 -0.927 0.000 2.276 112 L HA 0.386 4.726 4.340 -0.000 0.000 0.286 112 L C -0.746 176.011 176.870 -0.189 0.000 1.024 112 L CA -0.310 54.365 54.840 -0.275 0.000 0.826 112 L CB 1.020 43.041 42.059 -0.063 0.000 1.211 112 L HN 0.615 nan 8.230 nan 0.000 0.422 113 K N 7.228 127.532 120.400 -0.160 0.000 2.425 113 K HA 0.440 4.760 4.320 -0.000 0.000 0.259 113 K C -0.223 176.274 176.600 -0.171 0.000 0.978 113 K CA -0.696 55.497 56.287 -0.158 0.000 0.883 113 K CB 1.337 33.861 32.500 0.039 0.000 1.110 113 K HN 0.766 nan 8.250 nan 0.000 0.436 114 I N 2.517 122.894 120.570 -0.322 0.000 2.970 114 I HA 0.588 4.758 4.170 -0.000 0.000 0.310 114 I C -0.801 175.280 176.117 -0.060 0.000 1.010 114 I CA -0.728 60.468 61.300 -0.174 0.000 1.228 114 I CB 0.605 38.503 38.000 -0.171 0.000 1.433 114 I HN 0.702 nan 8.210 nan 0.000 0.573 115 L N 1.225 122.452 121.223 0.007 0.000 3.061 115 L HA 0.881 5.221 4.340 -0.000 0.000 0.310 115 L C -0.253 176.636 176.870 0.032 0.000 0.840 115 L CA -0.116 54.749 54.840 0.042 0.000 1.090 115 L CB -0.498 41.581 42.059 0.034 0.000 1.699 115 L HN 1.458 nan 8.230 nan 0.000 0.355 116 G N -1.340 107.478 108.800 0.031 0.000 2.422 116 G HA2 0.191 4.151 3.960 -0.000 0.000 0.607 116 G HA3 0.191 4.151 3.960 -0.000 0.000 0.607 116 G C -0.670 174.243 174.900 0.021 0.000 1.270 116 G CA 0.018 45.132 45.100 0.023 0.000 0.992 116 G HN 1.027 nan 8.290 nan 0.000 0.499 117 E N -0.383 119.827 120.200 0.016 0.000 3.788 117 E HA 0.519 4.869 4.350 -0.000 0.000 0.520 117 E C 1.591 178.198 176.600 0.011 0.000 0.441 117 E CA -0.039 56.369 56.400 0.014 0.000 3.107 117 E CB -0.340 29.367 29.700 0.012 0.000 2.281 117 E HN 2.011 nan 8.360 nan 0.000 0.492 118 G N 0.639 109.444 108.800 0.009 0.000 2.574 118 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.295 118 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.295 118 G C -0.423 174.480 174.900 0.004 0.000 1.300 118 G CA 0.262 45.366 45.100 0.006 0.000 0.944 118 G HN 0.411 nan 8.290 nan 0.000 0.551 119 E N -0.332 119.867 120.200 -0.001 0.000 2.829 119 E HA 0.525 4.875 4.350 -0.000 0.000 0.350 119 E C 0.456 177.049 176.600 -0.012 0.000 1.119 119 E CA 0.246 56.644 56.400 -0.003 0.000 0.764 119 E CB 0.658 30.356 29.700 -0.003 0.000 1.576 119 E HN 1.148 nan 8.360 nan 0.000 0.379 120 A N 2.243 125.054 122.820 -0.015 0.000 2.507 120 A HA 0.259 4.579 4.320 -0.000 0.000 0.235 120 A C 0.374 177.939 177.584 -0.031 0.000 1.070 120 A CA 0.234 52.252 52.037 -0.032 0.000 0.768 120 A CB 0.424 19.406 19.000 -0.030 0.000 1.011 120 A HN 0.206 nan 8.150 nan 0.000 0.502 121 K N 1.241 121.614 120.400 -0.045 0.000 2.177 121 K HA 0.510 4.830 4.320 -0.000 0.000 0.238 121 K C -2.533 174.045 176.600 -0.038 0.000 1.015 121 K CA -1.851 54.415 56.287 -0.036 0.000 0.922 121 K CB 0.338 32.816 32.500 -0.036 0.000 1.127 121 K HN 0.499 nan 8.250 nan 0.000 0.469 122 P HA 0.105 nan 4.420 nan 0.000 0.267 122 P C -1.027 176.255 177.300 -0.030 0.000 1.205 122 P CA 0.051 63.135 63.100 -0.027 0.000 0.765 122 P CB 0.039 31.726 31.700 -0.021 0.000 0.828 123 L N -0.635 120.572 121.223 -0.028 0.000 4.000 123 L HA 0.281 4.621 4.340 -0.000 0.000 0.243 123 L C -0.527 176.334 176.870 -0.014 0.000 1.026 123 L CA -0.919 53.906 54.840 -0.025 0.000 1.377 123 L CB -0.090 41.941 42.059 -0.045 0.000 1.954 123 L HN 0.030 nan 8.230 nan 0.000 0.710 124 K N 1.743 122.139 120.400 -0.007 0.000 2.397 124 K HA 0.072 4.392 4.320 -0.000 0.000 0.263 124 K C -0.095 176.520 176.600 0.025 0.000 1.143 124 K CA 0.584 56.873 56.287 0.003 0.000 1.207 124 K CB 0.877 33.377 32.500 -0.000 0.000 0.804 124 K HN 0.481 nan 8.250 nan 0.000 0.494 125 V N 5.870 125.819 119.914 0.060 0.000 2.334 125 V HA 0.183 4.303 4.120 -0.000 0.000 0.281 125 V C -0.081 176.121 176.094 0.180 0.000 1.016 125 V CA -0.774 61.586 62.300 0.101 0.000 0.832 125 V CB 1.355 33.248 31.823 0.118 0.000 0.999 125 V HN 0.423 nan 8.190 nan 0.000 0.439 126 V N 6.713 126.693 119.914 0.110 0.000 3.051 126 V HA 0.836 4.956 4.120 -0.000 0.000 0.306 126 V C 0.789 176.923 176.094 0.068 0.000 1.083 126 V CA 0.800 63.161 62.300 0.102 0.000 1.104 126 V CB 0.945 32.780 31.823 0.020 0.000 1.027 126 V HN 1.336 nan 8.190 nan 0.000 0.483 127 A N 1.268 124.096 122.820 0.013 0.000 2.552 127 A HA 0.571 4.891 4.320 -0.000 0.000 0.308 127 A C 0.064 177.516 177.584 -0.220 0.000 1.114 127 A CA -0.319 51.624 52.037 -0.157 0.000 0.610 127 A CB 0.643 19.252 19.000 -0.651 0.000 1.402 127 A HN 0.830 nan 8.150 nan 0.000 0.563 128 H N -0.819 118.095 119.070 -0.259 0.000 3.205 128 H HA 0.571 5.127 4.556 -0.000 0.000 0.252 128 H C 0.446 175.742 175.328 -0.055 0.000 1.015 128 H CA 0.861 56.799 56.048 -0.184 0.000 1.192 128 H CB 1.271 30.794 29.762 -0.399 0.000 1.474 128 H HN 1.089 nan 8.280 nan 0.000 0.484 129 A N 0.770 123.562 122.820 -0.045 0.000 2.605 129 A HA 0.556 4.876 4.320 -0.000 0.000 0.294 129 A C -1.916 175.534 177.584 -0.223 0.000 1.062 129 A CA -0.567 51.518 52.037 0.079 0.000 0.682 129 A CB 1.027 20.172 19.000 0.242 0.000 1.278 129 A HN 0.078 nan 8.150 nan 0.000 0.410 130 F N 0.297 120.293 119.950 0.075 0.000 2.629 130 F HA 0.650 5.177 4.527 -0.000 0.000 0.316 130 F C 0.733 176.559 175.800 0.043 0.000 1.081 130 F CA -0.709 57.321 58.000 0.050 0.000 0.954 130 F CB 2.445 41.463 39.000 0.029 0.000 1.337 130 F HN 0.497 nan 8.300 nan 0.000 0.474 131 S N 0.213 116.048 115.700 0.225 0.000 2.616 131 S HA 0.186 4.656 4.470 -0.000 0.000 0.277 131 S C 0.948 175.613 174.600 0.109 0.000 1.234 131 S CA -0.967 57.311 58.200 0.130 0.000 1.028 131 S CB 1.584 64.837 63.200 0.088 0.000 0.988 131 S HN 0.721 nan 8.310 nan 0.000 0.522 132 K N 0.985 121.428 120.400 0.071 0.000 2.360 132 K HA -0.133 4.187 4.320 -0.000 0.000 0.201 132 K C 1.936 178.560 176.600 0.040 0.000 1.046 132 K CA 1.344 57.659 56.287 0.047 0.000 0.940 132 K CB -0.101 32.418 32.500 0.032 0.000 0.748 132 K HN 0.515 nan 8.250 nan 0.000 0.465 133 S N -0.397 115.332 115.700 0.049 0.000 2.357 133 S HA 0.058 4.528 4.470 -0.000 0.000 0.209 133 S C 1.972 176.606 174.600 0.056 0.000 1.023 133 S CA 0.705 58.930 58.200 0.041 0.000 0.933 133 S CB -0.300 62.922 63.200 0.037 0.000 0.897 133 S HN 0.415 nan 8.310 nan 0.000 0.529 134 A N 2.748 125.619 122.820 0.086 0.000 1.954 134 A HA -0.136 4.184 4.320 -0.000 0.000 0.222 134 A C 2.194 179.855 177.584 0.127 0.000 1.199 134 A CA 1.886 53.999 52.037 0.127 0.000 0.657 134 A CB -1.174 17.939 19.000 0.189 0.000 0.823 134 A HN 0.552 nan 8.150 nan 0.000 0.463 135 L N -0.410 120.871 121.223 0.095 0.000 1.925 135 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 135 L C 2.515 179.371 176.870 -0.023 0.000 1.082 135 L CA 2.450 57.278 54.840 -0.019 0.000 0.764 135 L CB -1.492 40.532 42.059 -0.059 0.000 0.887 135 L HN 0.458 nan 8.230 nan 0.000 0.432 136 E N 0.256 120.448 120.200 -0.014 0.000 2.164 136 E HA -0.283 4.067 4.350 -0.000 0.000 0.206 136 E C 1.980 178.576 176.600 -0.007 0.000 1.032 136 E CA 1.293 57.685 56.400 -0.014 0.000 0.832 136 E CB -0.418 29.280 29.700 -0.004 0.000 0.742 136 E HN 0.422 nan 8.360 nan 0.000 0.460 137 K N 0.317 120.722 120.400 0.008 0.000 2.059 137 K HA -0.177 4.143 4.320 -0.000 0.000 0.212 137 K C 2.228 178.830 176.600 0.003 0.000 1.050 137 K CA 1.444 57.737 56.287 0.011 0.000 0.927 137 K CB -0.444 32.071 32.500 0.025 0.000 0.714 137 K HN 0.266 nan 8.250 nan 0.000 0.447 138 L N -1.015 120.210 121.223 0.003 0.000 2.607 138 L HA 0.260 4.600 4.340 -0.000 0.000 0.228 138 L C 1.770 178.622 176.870 -0.029 0.000 1.123 138 L CA 0.802 55.637 54.840 -0.008 0.000 0.890 138 L CB -0.169 41.894 42.059 0.006 0.000 1.103 138 L HN -0.093 nan 8.230 nan 0.000 0.468 139 K N 1.322 121.700 120.400 -0.037 0.000 2.211 139 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 139 K C 1.949 178.527 176.600 -0.036 0.000 1.047 139 K CA 1.366 57.624 56.287 -0.049 0.000 0.935 139 K CB -0.125 32.348 32.500 -0.045 0.000 0.728 139 K HN 0.519 nan 8.250 nan 0.000 0.452 140 A N 0.646 123.451 122.820 -0.025 0.000 2.032 140 A HA 0.040 4.360 4.320 -0.000 0.000 0.221 140 A C 0.730 178.300 177.584 -0.022 0.000 1.165 140 A CA 1.499 53.524 52.037 -0.020 0.000 0.645 140 A CB -0.358 18.633 19.000 -0.015 0.000 0.807 140 A HN 0.500 nan 8.150 nan 0.000 0.453 141 A N -3.283 119.522 122.820 -0.026 0.000 1.818 141 A HA 0.550 4.870 4.320 -0.000 0.000 0.267 141 A C 0.058 177.625 177.584 -0.029 0.000 0.972 141 A CA 0.219 52.240 52.037 -0.026 0.000 0.890 141 A CB -0.318 18.670 19.000 -0.021 0.000 0.973 141 A HN 1.891 nan 8.150 nan 0.000 0.332 142 G N 0.300 109.079 108.800 -0.035 0.000 2.565 142 G HA2 0.858 4.818 3.960 -0.000 0.000 0.142 142 G HA3 0.858 4.818 3.960 -0.000 0.000 0.142 142 G C 0.020 174.895 174.900 -0.042 0.000 1.181 142 G CA 0.432 45.512 45.100 -0.033 0.000 1.066 142 G HN 2.066 nan 8.290 nan 0.000 0.530 143 G N -1.027 107.744 108.800 -0.049 0.000 2.659 143 G HA2 0.545 4.505 3.960 -0.000 0.000 0.296 143 G HA3 0.545 4.505 3.960 -0.000 0.000 0.296 143 G C -1.136 173.672 174.900 -0.153 0.000 1.369 143 G CA -0.242 44.820 45.100 -0.063 0.000 0.937 143 G HN 0.344 nan 8.290 nan 0.000 0.485 144 E N 0.474 120.574 120.200 -0.166 0.000 2.585 144 E HA 0.259 4.609 4.350 -0.000 0.000 0.206 144 E C -2.174 174.340 176.600 -0.144 0.000 1.007 144 E CA -1.216 55.013 56.400 -0.285 0.000 1.028 144 E CB 0.633 30.199 29.700 -0.224 0.000 1.087 144 E HN 0.311 nan 8.360 nan 0.000 0.455 145 P HA 0.020 nan 4.420 nan 0.000 0.268 145 P C -0.324 177.058 177.300 0.136 0.000 1.208 145 P CA -0.010 63.120 63.100 0.050 0.000 0.777 145 P CB 1.009 32.753 31.700 0.074 0.000 0.875 146 V N 1.964 121.918 119.914 0.066 0.000 3.257 146 V HA 0.291 4.411 4.120 -0.000 0.000 0.313 146 V C -0.368 175.698 176.094 -0.047 0.000 1.630 146 V CA -0.689 61.662 62.300 0.085 0.000 0.960 146 V CB 0.362 32.262 31.823 0.127 0.000 1.001 146 V HN 0.579 nan 8.190 nan 0.000 0.485 147 L N 1.644 122.849 121.223 -0.030 0.000 4.970 147 L HA -0.044 4.296 4.340 -0.000 0.000 0.147 147 L C -0.219 176.591 176.870 -0.100 0.000 1.608 147 L CA 1.559 56.363 54.840 -0.060 0.000 1.932 147 L CB -1.233 40.827 42.059 0.003 0.000 2.109 147 L HN 1.141 nan 8.230 nan 0.000 0.812 148 L N -2.995 118.196 121.223 -0.054 0.000 2.653 148 L HA 0.726 5.066 4.340 -0.000 0.000 0.257 148 L C -0.681 176.178 176.870 -0.017 0.000 0.969 148 L CA -0.516 54.295 54.840 -0.049 0.000 0.869 148 L CB 1.259 43.280 42.059 -0.063 0.000 1.439 148 L HN 0.881 nan 8.230 nan 0.000 0.414 149 E N 1.214 121.406 120.200 -0.014 0.000 3.666 149 E HA 0.812 5.162 4.350 -0.000 0.000 0.230 149 E C -0.972 175.628 176.600 -0.001 0.000 1.235 149 E CA 0.322 56.721 56.400 -0.002 0.000 1.096 149 E CB 0.596 30.294 29.700 -0.003 0.000 1.287 149 E HN 1.190 nan 8.360 nan 0.000 0.406 150 A N 0.000 122.822 122.820 0.003 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.041 52.037 0.006 0.000 0.836 150 A CB 0.000 19.000 19.000 0.001 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486