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 1hcf_1_B DATA FIRST_RESID 5 DATA SEQUENCE TAPASRRGEL AVcDAVSGWV TDRRTAVDLR GREVEVLGEV PAAXXSPLRQ DATA SEQUENCE YFFETRcKAD XAEEGGPGAG GGGcRGVDRR HWVSEcKAKQ SYVRALTADA DATA SEQUENCE QGRVGWRWIR IDTAcVcTLL SRTG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.701 174.700 0.002 0.000 1.109 5 T CA 0.000 62.101 62.100 0.001 0.000 1.349 5 T CB 0.000 68.868 68.868 0.001 0.000 0.612 6 A N 3.409 126.230 122.820 0.002 0.000 2.304 6 A HA 0.847 5.167 4.320 0.000 0.000 0.323 6 A C -2.657 174.928 177.584 0.001 0.000 1.195 6 A CA -1.802 50.236 52.037 0.002 0.000 0.826 6 A CB 0.023 19.025 19.000 0.002 0.000 1.184 6 A HN 0.545 nan 8.150 nan 0.000 0.496 7 P HA 0.068 nan 4.420 nan 0.000 0.263 7 P C 1.016 178.316 177.300 0.001 0.000 1.175 7 P CA 0.784 63.884 63.100 0.001 0.000 0.761 7 P CB 0.702 32.403 31.700 0.001 0.000 0.794 8 A N 3.045 125.866 122.820 0.000 0.000 2.084 8 A HA -0.216 4.104 4.320 0.000 0.000 0.221 8 A C 2.024 179.608 177.584 0.000 0.000 1.161 8 A CA 2.190 54.227 52.037 -0.000 0.000 0.653 8 A CB -1.234 17.765 19.000 -0.001 0.000 0.802 8 A HN 0.616 nan 8.150 nan 0.000 0.457 9 S N -0.163 115.537 115.700 0.001 0.000 2.395 9 S HA -0.099 4.371 4.470 0.000 0.000 0.225 9 S C 1.793 176.393 174.600 0.001 0.000 1.027 9 S CA 0.876 59.077 58.200 0.001 0.000 0.965 9 S CB -0.339 62.862 63.200 0.001 0.000 0.812 9 S HN 0.664 nan 8.310 nan 0.000 0.482 10 R N 1.169 121.669 120.500 0.001 0.000 2.280 10 R HA 0.190 4.530 4.340 0.000 0.000 0.207 10 R C 0.982 177.283 176.300 0.002 0.000 1.043 10 R CA 0.437 56.538 56.100 0.002 0.000 1.006 10 R CB 0.003 30.304 30.300 0.002 0.000 0.885 10 R HN 0.440 nan 8.270 nan 0.000 0.467 11 R N -0.699 119.802 120.500 0.002 0.000 2.730 11 R HA 0.416 4.757 4.340 0.000 0.000 0.228 11 R C 0.674 176.974 176.300 0.001 0.000 1.312 11 R CA -0.468 55.633 56.100 0.002 0.000 1.093 11 R CB 0.361 30.661 30.300 0.001 0.000 1.583 11 R HN 0.025 nan 8.270 nan 0.000 0.535 12 G N -0.169 108.631 108.800 0.001 0.000 2.849 12 G HA2 0.167 4.127 3.960 0.000 0.000 0.174 12 G HA3 0.167 4.127 3.960 0.000 0.000 0.174 12 G C -0.876 174.023 174.900 -0.001 0.000 1.370 12 G CA -0.684 44.417 45.100 0.001 0.000 1.040 12 G HN 0.496 nan 8.290 nan 0.000 0.582 13 E N 0.120 120.320 120.200 -0.001 0.000 2.652 13 E HA 0.072 4.422 4.350 0.000 0.000 0.255 13 E C -0.338 176.260 176.600 -0.004 0.000 0.952 13 E CA 0.327 56.725 56.400 -0.003 0.000 0.947 13 E CB 0.429 30.127 29.700 -0.003 0.000 0.912 13 E HN 0.138 nan 8.360 nan 0.000 0.489 14 L N 1.816 123.036 121.223 -0.005 0.000 2.375 14 L HA 0.531 4.872 4.340 0.000 0.000 0.268 14 L C 0.302 177.166 176.870 -0.010 0.000 1.058 14 L CA -0.961 53.875 54.840 -0.006 0.000 0.803 14 L CB 1.225 43.281 42.059 -0.006 0.000 1.212 14 L HN 0.555 nan 8.230 nan 0.000 0.451 15 A N 1.317 124.131 122.820 -0.011 0.000 2.310 15 A HA 0.457 4.777 4.320 0.000 0.000 0.299 15 A C 0.786 178.360 177.584 -0.017 0.000 1.147 15 A CA -0.550 51.478 52.037 -0.014 0.000 0.818 15 A CB 1.200 20.192 19.000 -0.014 0.000 1.096 15 A HN 0.554 nan 8.150 nan 0.000 0.495 16 V N 0.361 120.262 119.914 -0.022 0.000 2.667 16 V HA -0.093 4.027 4.120 0.000 0.000 0.252 16 V C 0.459 176.538 176.094 -0.024 0.000 1.065 16 V CA 1.026 63.311 62.300 -0.025 0.000 1.083 16 V CB -0.799 31.003 31.823 -0.036 0.000 0.692 16 V HN 0.820 nan 8.190 nan 0.000 0.468 17 c N 0.217 118.803 118.600 -0.024 0.000 2.535 17 c HA 0.429 4.999 4.570 0.000 0.000 0.319 17 c C -0.575 173.502 174.090 -0.022 0.000 1.171 17 c CA -1.415 54.900 56.329 -0.023 0.000 1.394 17 c CB 1.254 43.748 42.510 -0.027 0.000 1.990 17 c HN 0.349 nan 8.230 nan 0.000 0.466 18 D N 2.059 122.447 120.400 -0.021 0.000 2.389 18 D HA 0.510 5.151 4.640 0.000 0.000 0.247 18 D C 0.062 176.346 176.300 -0.028 0.000 1.128 18 D CA 0.605 54.592 54.000 -0.021 0.000 0.884 18 D CB 1.451 42.240 40.800 -0.019 0.000 1.194 18 D HN 0.777 nan 8.370 nan 0.000 0.441 19 A N 1.672 124.474 122.820 -0.031 0.000 2.386 19 A HA 0.733 5.053 4.320 0.000 0.000 0.308 19 A C -0.941 176.611 177.584 -0.052 0.000 1.128 19 A CA -0.640 51.371 52.037 -0.043 0.000 0.789 19 A CB 1.646 20.620 19.000 -0.043 0.000 1.325 19 A HN 0.315 nan 8.150 nan 0.000 0.437 20 V N 0.881 120.749 119.914 -0.077 0.000 2.623 20 V HA 0.542 4.663 4.120 0.000 0.000 0.304 20 V C -0.160 175.836 176.094 -0.165 0.000 1.054 20 V CA -0.452 61.792 62.300 -0.094 0.000 0.882 20 V CB 1.660 33.436 31.823 -0.078 0.000 1.002 20 V HN 0.905 nan 8.190 nan 0.000 0.424 21 S N 2.061 117.635 115.700 -0.210 0.000 2.621 21 S HA 0.998 5.469 4.470 0.000 0.000 0.302 21 S C 0.218 174.542 174.600 -0.460 0.000 1.093 21 S CA -0.139 57.800 58.200 -0.435 0.000 1.017 21 S CB 2.027 64.958 63.200 -0.447 0.000 1.077 21 S HN 1.355 nan 8.310 nan 0.000 0.517 22 G N -0.014 108.347 108.800 -0.732 0.000 2.368 22 G HA2 0.422 4.382 3.960 0.000 0.000 0.293 22 G HA3 0.422 4.382 3.960 0.000 0.000 0.293 22 G C -2.305 172.279 174.900 -0.526 0.000 1.467 22 G CA -1.037 43.748 45.100 -0.526 0.000 0.804 22 G HN 0.559 nan 8.290 nan 0.000 0.535 23 W N 0.045 121.363 121.300 0.030 0.000 2.315 23 W HA 0.523 5.183 4.660 0.001 0.000 0.316 23 W C 0.100 176.673 176.519 0.090 0.000 1.211 23 W CA -0.627 56.796 57.345 0.130 0.000 1.201 23 W CB 1.771 31.301 29.460 0.117 0.000 1.184 23 W HN 0.226 nan 8.180 nan 0.000 0.544 24 V N 3.267 123.431 119.914 0.416 0.000 2.313 24 V HA 0.146 4.266 4.120 0.000 0.000 0.278 24 V C 0.718 177.012 176.094 0.334 0.000 1.017 24 V CA -0.480 62.000 62.300 0.300 0.000 0.823 24 V CB 0.926 32.917 31.823 0.280 0.000 1.010 24 V HN 0.785 nan 8.190 nan 0.000 0.443 25 T N -1.338 113.336 114.554 0.200 0.000 3.069 25 T HA 0.048 4.398 4.350 0.000 0.000 0.252 25 T C 0.640 175.413 174.700 0.121 0.000 1.053 25 T CA 0.423 62.608 62.100 0.141 0.000 0.964 25 T CB -0.054 68.812 68.868 -0.003 0.000 1.005 25 T HN 0.713 nan 8.240 nan 0.000 0.532 26 D N 0.400 120.877 120.400 0.128 0.000 2.623 26 D HA 0.074 4.714 4.640 0.000 0.000 0.252 26 D C 0.254 176.624 176.300 0.116 0.000 1.294 26 D CA -0.615 53.445 54.000 0.100 0.000 0.824 26 D CB 0.063 40.901 40.800 0.064 0.000 1.070 26 D HN 0.247 nan 8.370 nan 0.000 0.487 27 R N 1.363 121.969 120.500 0.177 0.000 2.242 27 R HA 0.236 4.577 4.340 0.000 0.000 0.334 27 R C 0.563 176.951 176.300 0.148 0.000 1.071 27 R CA -0.268 55.930 56.100 0.162 0.000 0.922 27 R CB 0.546 30.977 30.300 0.218 0.000 1.023 27 R HN -0.006 nan 8.270 nan 0.000 0.458 28 R N 1.376 121.931 120.500 0.091 0.000 2.290 28 R HA 0.063 4.404 4.340 0.000 0.000 0.197 28 R C 0.041 176.376 176.300 0.058 0.000 0.913 28 R CA 0.680 56.824 56.100 0.072 0.000 1.040 28 R CB 0.750 31.079 30.300 0.049 0.000 0.992 28 R HN 0.637 nan 8.270 nan 0.000 0.500 29 T N -2.396 112.189 114.554 0.051 0.000 2.883 29 T HA 0.833 5.183 4.350 0.000 0.000 0.301 29 T C -0.817 173.896 174.700 0.022 0.000 1.158 29 T CA -0.854 61.267 62.100 0.034 0.000 1.007 29 T CB 2.509 71.392 68.868 0.025 0.000 1.186 29 T HN 0.059 nan 8.240 nan 0.000 0.499 30 A N 0.778 123.608 122.820 0.016 0.000 2.581 30 A HA 0.813 5.134 4.320 0.000 0.000 0.290 30 A C -1.502 176.095 177.584 0.022 0.000 1.119 30 A CA -0.859 51.178 52.037 0.000 0.000 0.670 30 A CB 1.331 20.315 19.000 -0.027 0.000 1.280 30 A HN 1.082 nan 8.150 nan 0.000 0.425 31 V N 2.472 122.404 119.914 0.030 0.000 2.448 31 V HA 0.452 4.572 4.120 0.000 0.000 0.295 31 V C -0.437 175.733 176.094 0.125 0.000 1.025 31 V CA -0.504 61.832 62.300 0.061 0.000 0.859 31 V CB 1.346 33.197 31.823 0.046 0.000 0.988 31 V HN 1.067 nan 8.190 nan 0.000 0.431 32 D N 4.382 124.867 120.400 0.142 0.000 2.478 32 D HA 0.128 4.768 4.640 0.000 0.000 0.274 32 D C 1.183 177.641 176.300 0.263 0.000 1.234 32 D CA -0.737 53.388 54.000 0.209 0.000 1.069 32 D CB 0.696 41.581 40.800 0.141 0.000 1.113 32 D HN 0.461 nan 8.370 nan 0.000 0.571 33 L N -3.240 118.093 121.223 0.183 0.000 2.711 33 L HA 0.277 4.618 4.340 0.000 0.000 0.242 33 L C 0.861 177.761 176.870 0.051 0.000 1.153 33 L CA 0.228 55.089 54.840 0.035 0.000 0.898 33 L CB -0.325 41.517 42.059 -0.361 0.000 1.044 33 L HN 0.191 nan 8.230 nan 0.000 0.437 34 R N 0.042 120.590 120.500 0.079 0.000 2.549 34 R HA 0.286 4.626 4.340 0.000 0.000 0.344 34 R C 1.101 177.438 176.300 0.061 0.000 0.979 34 R CA 0.354 56.487 56.100 0.055 0.000 1.140 34 R CB 1.005 31.331 30.300 0.044 0.000 1.377 34 R HN 0.481 nan 8.270 nan 0.000 0.541 35 G N 2.088 110.937 108.800 0.083 0.000 2.162 35 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 35 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 35 G C -0.013 174.919 174.900 0.053 0.000 0.976 35 G CA 0.146 45.286 45.100 0.067 0.000 0.655 35 G HN 0.248 nan 8.290 nan 0.000 0.533 36 R N 0.304 120.837 120.500 0.055 0.000 2.457 36 R HA 0.534 4.874 4.340 0.000 0.000 0.284 36 R C 0.066 176.392 176.300 0.044 0.000 1.024 36 R CA -0.677 55.449 56.100 0.043 0.000 1.025 36 R CB 1.207 31.531 30.300 0.039 0.000 1.063 36 R HN 0.375 nan 8.270 nan 0.000 0.493 37 E N 1.995 122.215 120.200 0.033 0.000 2.316 37 E HA 0.206 4.556 4.350 0.000 0.000 0.275 37 E C -0.729 175.887 176.600 0.028 0.000 1.029 37 E CA -0.564 55.853 56.400 0.029 0.000 0.871 37 E CB 0.956 30.669 29.700 0.021 0.000 1.022 37 E HN 0.425 nan 8.360 nan 0.000 0.418 38 V N 0.983 120.914 119.914 0.029 0.000 2.962 38 V HA 0.541 4.661 4.120 0.000 0.000 0.313 38 V C -0.478 175.630 176.094 0.023 0.000 1.099 38 V CA -1.075 61.239 62.300 0.025 0.000 0.971 38 V CB 1.948 33.789 31.823 0.031 0.000 1.028 38 V HN 0.601 nan 8.190 nan 0.000 0.430 39 E N 1.434 121.643 120.200 0.015 0.000 2.249 39 E HA 0.476 4.826 4.350 0.000 0.000 0.280 39 E C -1.065 175.547 176.600 0.020 0.000 1.016 39 E CA -0.311 56.099 56.400 0.017 0.000 0.830 39 E CB 1.983 31.686 29.700 0.006 0.000 1.081 39 E HN 0.674 nan 8.360 nan 0.000 0.395 40 V N 5.381 125.322 119.914 0.045 0.000 2.348 40 V HA 0.108 4.229 4.120 0.000 0.000 0.270 40 V C 0.381 176.500 176.094 0.042 0.000 1.037 40 V CA -0.644 61.700 62.300 0.074 0.000 0.872 40 V CB 0.631 32.554 31.823 0.167 0.000 1.002 40 V HN 0.509 nan 8.190 nan 0.000 0.464 41 L N 3.908 125.125 121.223 -0.010 0.000 2.483 41 L HA 0.251 4.591 4.340 0.000 0.000 0.275 41 L C 1.720 178.576 176.870 -0.023 0.000 1.220 41 L CA 1.199 56.017 54.840 -0.038 0.000 0.833 41 L CB 0.446 42.446 42.059 -0.098 0.000 1.102 41 L HN 0.693 nan 8.230 nan 0.000 0.490 42 G N 1.162 109.949 108.800 -0.022 0.000 2.572 42 G HA2 0.013 3.974 3.960 0.000 0.000 0.216 42 G HA3 0.013 3.974 3.960 0.000 0.000 0.216 42 G C 0.277 175.159 174.900 -0.030 0.000 1.133 42 G CA 0.137 45.230 45.100 -0.011 0.000 0.791 42 G HN 0.631 nan 8.290 nan 0.000 0.538 43 E N -0.792 119.375 120.200 -0.056 0.000 2.314 43 E HA 0.462 4.813 4.350 0.000 0.000 0.272 43 E C -1.408 175.130 176.600 -0.105 0.000 0.884 43 E CA -0.821 55.541 56.400 -0.062 0.000 0.753 43 E CB 3.061 32.734 29.700 -0.045 0.000 1.213 43 E HN -0.013 nan 8.360 nan 0.000 0.432 44 V N 1.734 121.594 119.914 -0.091 0.000 2.975 44 V HA 0.534 4.654 4.120 0.000 0.000 0.318 44 V C -2.453 173.625 176.094 -0.027 0.000 1.077 44 V CA -2.099 60.140 62.300 -0.101 0.000 1.000 44 V CB 1.464 33.278 31.823 -0.016 0.000 1.066 44 V HN 0.490 nan 8.190 nan 0.000 0.452 45 P HA 0.204 nan 4.420 nan 0.000 0.272 45 P C -0.712 176.624 177.300 0.061 0.000 1.239 45 P CA 0.514 63.655 63.100 0.070 0.000 0.807 45 P CB 0.162 31.976 31.700 0.189 0.000 0.951 46 A N 0.221 123.068 122.820 0.045 0.000 2.269 46 A HA 0.722 5.042 4.320 0.000 0.000 0.319 46 A C -0.177 177.424 177.584 0.028 0.000 1.110 46 A CA 0.088 52.142 52.037 0.028 0.000 0.847 46 A CB 0.608 19.617 19.000 0.015 0.000 1.161 46 A HN 0.560 nan 8.150 nan 0.000 0.497 51 P HA 0.617 nan 4.420 nan 0.000 0.327 51 P C -1.167 176.128 177.300 -0.008 0.000 1.414 51 P CA -0.294 62.799 63.100 -0.011 0.000 0.823 51 P CB 0.208 31.901 31.700 -0.013 0.000 1.899 52 L N -2.746 118.472 121.223 -0.008 0.000 5.152 52 L HA 0.110 4.450 4.340 0.000 0.000 0.244 52 L C -0.453 176.416 176.870 -0.002 0.000 1.146 52 L CA -0.330 54.509 54.840 -0.003 0.000 1.166 52 L CB -0.283 41.772 42.059 -0.007 0.000 1.793 52 L HN 0.270 nan 8.230 nan 0.000 0.550 53 R N 2.503 123.020 120.500 0.029 0.000 2.585 53 R HA 0.343 4.683 4.340 0.000 0.000 0.275 53 R C -0.027 176.308 176.300 0.058 0.000 1.018 53 R CA 0.009 56.139 56.100 0.051 0.000 1.072 53 R CB 0.619 30.963 30.300 0.073 0.000 0.953 53 R HN 0.763 nan 8.270 nan 0.000 0.419 54 Q N 2.106 121.889 119.800 -0.027 0.000 2.274 54 Q HA 0.461 4.801 4.340 0.000 0.000 0.256 54 Q C -1.196 174.683 176.000 -0.201 0.000 0.927 54 Q CA -0.726 54.959 55.803 -0.197 0.000 0.939 54 Q CB 0.695 29.315 28.738 -0.196 0.000 1.201 54 Q HN 0.862 nan 8.270 nan 0.000 0.426 55 Y N 1.339 121.347 120.300 -0.486 0.000 2.689 55 Y HA 0.741 5.292 4.550 0.001 0.000 0.333 55 Y C -1.775 173.730 175.900 -0.658 0.000 1.190 55 Y CA -1.463 56.368 58.100 -0.449 0.000 1.063 55 Y CB 1.030 39.429 38.460 -0.102 0.000 1.294 55 Y HN 0.393 nan 8.280 nan 0.000 0.466 56 F N 0.352 120.559 119.950 0.429 0.000 2.640 56 F HA 0.572 5.099 4.527 0.001 0.000 0.324 56 F C -1.278 174.844 175.800 0.536 0.000 1.077 56 F CA -1.193 57.030 58.000 0.370 0.000 0.965 56 F CB 1.801 40.932 39.000 0.218 0.000 1.351 56 F HN 0.474 nan 8.300 nan 0.000 0.487 57 F N 2.036 122.247 119.950 0.435 0.000 2.332 57 F HA 0.460 4.987 4.527 -0.000 0.000 0.368 57 F C -0.415 175.410 175.800 0.042 0.000 1.110 57 F CA -0.270 57.770 58.000 0.067 0.000 1.087 57 F CB 0.284 39.230 39.000 -0.089 0.000 1.235 57 F HN 0.423 nan 8.300 nan 0.000 0.470 58 E N 2.846 122.805 120.200 -0.401 0.000 2.235 58 E HA 0.542 4.893 4.350 0.000 0.000 0.265 58 E C -0.991 175.330 176.600 -0.465 0.000 0.940 58 E CA -1.121 55.103 56.400 -0.292 0.000 0.819 58 E CB 2.207 31.838 29.700 -0.114 0.000 1.206 58 E HN 0.369 nan 8.360 nan 0.000 0.409 59 T N 1.895 116.287 114.554 -0.270 0.000 2.937 59 T HA 0.408 4.758 4.350 0.000 0.000 0.297 59 T C -0.479 174.141 174.700 -0.133 0.000 0.991 59 T CA -0.740 61.224 62.100 -0.227 0.000 0.990 59 T CB 1.037 69.807 68.868 -0.162 0.000 0.991 59 T HN 0.263 nan 8.240 nan 0.000 0.440 60 R N 0.776 121.204 120.500 -0.119 0.000 2.939 60 R HA 0.673 5.013 4.340 0.000 0.000 0.254 60 R C -0.583 175.678 176.300 -0.066 0.000 1.123 60 R CA -0.875 55.176 56.100 -0.082 0.000 1.020 60 R CB 1.130 31.386 30.300 -0.074 0.000 1.206 60 R HN 0.532 nan 8.270 nan 0.000 0.491 61 c N 1.670 120.240 118.600 -0.051 0.000 2.593 61 c HA 0.086 4.656 4.570 0.000 0.000 0.409 61 c C 0.881 174.949 174.090 -0.038 0.000 1.304 61 c CA -0.545 55.760 56.329 -0.041 0.000 2.007 61 c CB 0.549 43.039 42.510 -0.034 0.000 2.614 61 c HN 0.507 nan 8.230 nan 0.000 0.585 62 K N 2.595 122.975 120.400 -0.034 0.000 2.437 62 K HA 0.238 4.558 4.320 0.000 0.000 0.277 62 K C 0.394 176.979 176.600 -0.024 0.000 1.073 62 K CA 0.218 56.487 56.287 -0.029 0.000 1.105 62 K CB -0.398 32.088 32.500 -0.024 0.000 0.881 62 K HN 0.931 nan 8.250 nan 0.000 0.475 63 A N 4.711 127.517 122.820 -0.024 0.000 2.515 63 A HA 0.307 4.628 4.320 0.000 0.000 0.263 63 A C 0.366 177.941 177.584 -0.015 0.000 1.096 63 A CA 0.280 52.306 52.037 -0.019 0.000 0.769 63 A CB -0.045 18.944 19.000 -0.019 0.000 1.040 63 A HN 0.956 nan 8.150 nan 0.000 0.505 67 E N 2.224 122.423 120.200 -0.003 0.000 1.924 67 E HA 0.522 4.873 4.350 0.000 0.000 0.261 67 E C -0.427 176.171 176.600 -0.002 0.000 1.088 67 E CA -0.285 56.114 56.400 -0.002 0.000 0.909 67 E CB -0.285 29.414 29.700 -0.002 0.000 1.112 67 E HN 0.507 nan 8.360 nan 0.000 0.425 68 E N 1.474 121.673 120.200 -0.001 0.000 2.492 68 E HA 0.183 4.533 4.350 0.000 0.000 0.266 68 E C 0.882 177.482 176.600 -0.001 0.000 1.047 68 E CA 1.145 57.545 56.400 -0.001 0.000 0.968 68 E CB 0.355 30.055 29.700 0.000 0.000 0.960 68 E HN 0.758 nan 8.360 nan 0.000 0.452 69 G N 1.404 110.204 108.800 -0.000 0.000 3.246 69 G HA2 -0.170 3.790 3.960 0.000 0.000 0.196 69 G HA3 -0.170 3.790 3.960 0.000 0.000 0.196 69 G C 0.491 175.391 174.900 -0.000 0.000 2.019 69 G CA -0.443 44.657 45.100 0.000 0.000 1.385 69 G HN 0.837 nan 8.290 nan 0.000 0.484 70 G N 2.799 111.598 108.800 -0.001 0.000 2.225 70 G HA2 0.463 4.424 3.960 0.000 0.000 0.245 70 G HA3 0.463 4.424 3.960 0.000 0.000 0.245 70 G C -1.852 173.046 174.900 -0.002 0.000 1.249 70 G CA 0.387 45.486 45.100 -0.002 0.000 0.919 70 G HN 0.457 nan 8.290 nan 0.000 0.486 71 P HA 0.350 nan 4.420 nan 0.000 0.275 71 P C 0.966 178.262 177.300 -0.005 0.000 1.228 71 P CA 0.932 64.030 63.100 -0.002 0.000 0.786 71 P CB 1.186 32.886 31.700 -0.001 0.000 0.927 72 G N 0.473 109.268 108.800 -0.007 0.000 2.176 72 G HA2 -0.080 3.880 3.960 0.000 0.000 0.253 72 G HA3 -0.080 3.880 3.960 0.000 0.000 0.253 72 G C 0.271 175.164 174.900 -0.012 0.000 0.979 72 G CA -0.024 45.069 45.100 -0.011 0.000 0.641 72 G HN 0.852 nan 8.290 nan 0.000 0.530 73 A N 0.283 123.096 122.820 -0.010 0.000 2.305 73 A HA 0.812 5.132 4.320 0.000 0.000 0.322 73 A C 0.959 178.535 177.584 -0.013 0.000 1.187 73 A CA 0.488 52.518 52.037 -0.012 0.000 0.825 73 A CB 0.957 19.952 19.000 -0.009 0.000 1.164 73 A HN 1.799 nan 8.150 nan 0.000 0.498 74 G N 0.289 109.080 108.800 -0.016 0.000 2.192 74 G HA2 0.480 4.440 3.960 0.000 0.000 0.258 74 G HA3 0.480 4.440 3.960 0.000 0.000 0.258 74 G C 1.122 176.014 174.900 -0.013 0.000 1.185 74 G CA 0.715 45.805 45.100 -0.017 0.000 0.976 74 G HN 2.274 nan 8.290 nan 0.000 0.446 75 G N 1.051 109.845 108.800 -0.011 0.000 2.218 75 G HA2 0.103 4.063 3.960 0.000 0.000 0.216 75 G HA3 0.103 4.063 3.960 0.000 0.000 0.216 75 G C 0.699 175.597 174.900 -0.003 0.000 0.994 75 G CA 0.347 45.443 45.100 -0.007 0.000 0.637 75 G HN 1.605 nan 8.290 nan 0.000 0.505 76 G N -0.408 108.390 108.800 -0.003 0.000 3.175 76 G HA2 0.769 4.729 3.960 0.000 0.000 0.255 76 G HA3 0.769 4.729 3.960 0.000 0.000 0.255 76 G C 0.591 175.492 174.900 0.002 0.000 1.352 76 G CA 0.129 45.229 45.100 0.000 0.000 1.037 76 G HN 1.212 nan 8.290 nan 0.000 0.556 77 G N -1.712 107.092 108.800 0.005 0.000 2.606 77 G HA2 0.406 4.367 3.960 0.000 0.000 0.252 77 G HA3 0.406 4.367 3.960 0.000 0.000 0.252 77 G C 0.068 174.968 174.900 0.000 0.000 1.206 77 G CA 0.007 45.112 45.100 0.008 0.000 0.861 77 G HN 0.761 nan 8.290 nan 0.000 0.561 78 c N -0.159 118.439 118.600 -0.003 0.000 2.364 78 c HA 0.578 5.148 4.570 0.000 0.000 0.356 78 c C 0.938 175.022 174.090 -0.010 0.000 1.201 78 c CA -0.882 55.439 56.329 -0.013 0.000 2.227 78 c CB 0.838 43.331 42.510 -0.027 0.000 2.387 78 c HN 0.823 nan 8.230 nan 0.000 0.546 79 R N 0.634 121.127 120.500 -0.013 0.000 2.442 79 R HA 0.422 4.762 4.340 0.000 0.000 0.291 79 R C 1.245 177.538 176.300 -0.012 0.000 1.069 79 R CA 1.340 57.434 56.100 -0.010 0.000 1.022 79 R CB -0.031 30.263 30.300 -0.010 0.000 0.976 79 R HN 1.215 nan 8.270 nan 0.000 0.443 80 G N 2.301 111.098 108.800 -0.005 0.000 2.176 80 G HA2 -0.257 3.703 3.960 0.000 0.000 0.253 80 G HA3 -0.257 3.703 3.960 0.000 0.000 0.253 80 G C -0.048 174.852 174.900 -0.000 0.000 0.979 80 G CA 0.112 45.209 45.100 -0.004 0.000 0.641 80 G HN 0.518 nan 8.290 nan 0.000 0.530 81 V N 1.383 121.298 119.914 0.001 0.000 2.649 81 V HA 0.379 4.499 4.120 0.000 0.000 0.292 81 V C 0.523 176.659 176.094 0.070 0.000 1.055 81 V CA -0.398 61.910 62.300 0.014 0.000 1.023 81 V CB 1.717 33.543 31.823 0.005 0.000 0.992 81 V HN 0.306 nan 8.190 nan 0.000 0.480 82 D N 3.497 123.983 120.400 0.143 0.000 2.359 82 D HA 0.137 4.778 4.640 0.000 0.000 0.250 82 D C 1.192 177.583 176.300 0.152 0.000 1.264 82 D CA -0.048 54.041 54.000 0.149 0.000 0.911 82 D CB 0.551 41.478 40.800 0.212 0.000 1.056 82 D HN 0.373 nan 8.370 nan 0.000 0.499 83 R N 2.101 122.633 120.500 0.054 0.000 2.237 83 R HA -0.013 4.328 4.340 0.000 0.000 0.219 83 R C 1.940 178.205 176.300 -0.058 0.000 1.080 83 R CA 0.750 56.869 56.100 0.032 0.000 0.995 83 R CB 0.231 30.538 30.300 0.013 0.000 0.875 83 R HN 0.352 nan 8.270 nan 0.000 0.462 84 R N -1.068 119.316 120.500 -0.193 0.000 2.152 84 R HA -0.103 4.238 4.340 0.000 0.000 0.232 84 R C 0.829 176.866 176.300 -0.438 0.000 1.117 84 R CA 1.431 57.301 56.100 -0.384 0.000 0.981 84 R CB -0.029 29.881 30.300 -0.649 0.000 0.870 84 R HN 0.527 nan 8.270 nan 0.000 0.451 85 H N -3.739 115.266 119.070 -0.108 0.000 3.440 85 H HA 0.156 4.713 4.556 0.002 0.000 0.259 85 H C -0.555 174.420 175.328 -0.588 0.000 1.120 85 H CA -0.618 55.191 56.048 -0.398 0.000 1.191 85 H CB 0.609 30.035 29.762 -0.560 0.000 1.537 85 H HN 0.018 nan 8.280 nan 0.000 0.547 86 W N 0.583 121.927 121.300 0.073 0.000 2.950 86 W HA 0.592 5.249 4.660 -0.003 0.000 0.340 86 W C -1.240 175.289 176.519 0.017 0.000 1.139 86 W CA -1.012 56.360 57.345 0.046 0.000 1.188 86 W CB 1.527 31.013 29.460 0.043 0.000 1.426 86 W HN -0.351 nan 8.180 nan 0.000 0.531 87 V N 3.062 123.152 119.914 0.293 0.000 2.378 87 V HA 0.556 4.676 4.120 0.000 0.000 0.288 87 V C -0.126 176.059 176.094 0.151 0.000 1.016 87 V CA -0.596 61.800 62.300 0.160 0.000 0.840 87 V CB 1.059 32.946 31.823 0.107 0.000 0.994 87 V HN 0.590 nan 8.190 nan 0.000 0.431 88 S N 3.860 119.618 115.700 0.097 0.000 2.689 88 S HA 0.871 5.341 4.470 0.000 0.000 0.306 88 S C -0.819 173.797 174.600 0.026 0.000 1.104 88 S CA -0.745 57.484 58.200 0.049 0.000 0.973 88 S CB 2.671 65.881 63.200 0.016 0.000 1.121 88 S HN 0.740 nan 8.310 nan 0.000 0.523 89 E N -0.477 119.727 120.200 0.007 0.000 2.335 89 E HA 0.382 4.732 4.350 0.000 0.000 0.280 89 E C -1.672 174.920 176.600 -0.013 0.000 0.918 89 E CA -0.783 55.617 56.400 0.000 0.000 0.765 89 E CB 1.767 31.470 29.700 0.005 0.000 1.218 89 E HN 0.813 nan 8.360 nan 0.000 0.425 90 c N 4.248 122.840 118.600 -0.014 0.000 2.394 90 c HA 0.444 5.014 4.570 0.000 0.000 0.362 90 c C 0.067 174.144 174.090 -0.022 0.000 1.268 90 c CA -0.294 56.022 56.329 -0.021 0.000 1.828 90 c CB -0.679 41.819 42.510 -0.021 0.000 2.442 90 c HN 0.508 nan 8.230 nan 0.000 0.549 91 K N 1.640 122.024 120.400 -0.026 0.000 2.400 91 K HA 0.734 5.054 4.320 0.000 0.000 0.246 91 K C -0.429 176.151 176.600 -0.034 0.000 0.995 91 K CA -0.467 55.803 56.287 -0.027 0.000 0.840 91 K CB 1.980 34.464 32.500 -0.025 0.000 1.293 91 K HN 0.685 nan 8.250 nan 0.000 0.445 92 A N 1.699 124.497 122.820 -0.037 0.000 2.371 92 A HA 0.257 4.578 4.320 0.000 0.000 0.257 92 A C -0.443 177.112 177.584 -0.048 0.000 1.089 92 A CA 0.013 52.023 52.037 -0.044 0.000 0.794 92 A CB 0.455 19.427 19.000 -0.048 0.000 1.029 92 A HN 0.440 nan 8.150 nan 0.000 0.488 93 K N 2.062 122.430 120.400 -0.052 0.000 2.376 93 K HA 0.358 4.678 4.320 0.000 0.000 0.257 93 K C -0.873 175.684 176.600 -0.071 0.000 0.939 93 K CA -0.189 56.065 56.287 -0.056 0.000 0.809 93 K CB 1.197 33.670 32.500 -0.045 0.000 1.121 93 K HN 0.901 nan 8.250 nan 0.000 0.425 94 Q N 1.187 120.929 119.800 -0.097 0.000 2.297 94 Q HA 0.484 4.824 4.340 0.000 0.000 0.268 94 Q C -0.479 175.418 176.000 -0.173 0.000 1.045 94 Q CA -0.945 54.774 55.803 -0.138 0.000 0.861 94 Q CB 2.010 30.640 28.738 -0.180 0.000 1.344 94 Q HN 0.810 nan 8.270 nan 0.000 0.452 95 S N -0.420 115.165 115.700 -0.192 0.000 2.720 95 S HA 0.612 5.082 4.470 0.000 0.000 0.287 95 S C -1.528 172.940 174.600 -0.222 0.000 1.168 95 S CA -0.771 57.324 58.200 -0.175 0.000 0.832 95 S CB 0.640 63.827 63.200 -0.021 0.000 1.166 95 S HN 0.463 nan 8.310 nan 0.000 0.493 96 Y N 0.221 120.573 120.300 0.086 0.000 2.387 96 Y HA 0.669 5.219 4.550 -0.001 0.000 0.330 96 Y C 0.177 176.293 175.900 0.360 0.000 1.133 96 Y CA -0.608 57.617 58.100 0.207 0.000 1.152 96 Y CB 1.947 40.534 38.460 0.212 0.000 1.215 96 Y HN 0.723 nan 8.280 nan 0.000 0.466 97 V N 0.252 120.502 119.914 0.560 0.000 2.888 97 V HA 0.596 4.716 4.120 0.000 0.000 0.309 97 V C -0.683 175.533 176.094 0.203 0.000 1.114 97 V CA -1.538 61.023 62.300 0.435 0.000 0.940 97 V CB 1.843 33.832 31.823 0.277 0.000 1.021 97 V HN 0.778 nan 8.190 nan 0.000 0.426 98 R N 1.888 122.218 120.500 -0.283 0.000 2.389 98 R HA 0.743 5.083 4.340 0.000 0.000 0.295 98 R C -0.162 176.183 176.300 0.074 0.000 1.075 98 R CA 0.475 56.199 56.100 -0.626 0.000 1.005 98 R CB 1.137 30.736 30.300 -1.169 0.000 0.987 98 R HN 1.201 nan 8.270 nan 0.000 0.452 99 A N 4.129 127.064 122.820 0.192 0.000 2.475 99 A HA 0.344 4.664 4.320 0.000 0.000 0.301 99 A C -1.504 176.101 177.584 0.035 0.000 1.059 99 A CA -0.804 51.421 52.037 0.314 0.000 0.710 99 A CB 1.427 20.637 19.000 0.350 0.000 1.288 99 A HN 0.619 nan 8.150 nan 0.000 0.408 100 L N 2.657 123.662 121.223 -0.363 0.000 2.433 100 L HA 0.518 4.859 4.340 0.000 0.000 0.275 100 L C 0.613 177.319 176.870 -0.274 0.000 1.128 100 L CA 1.236 55.662 54.840 -0.690 0.000 0.875 100 L CB -0.014 41.527 42.059 -0.863 0.000 1.171 100 L HN 0.939 nan 8.230 nan 0.000 0.463 101 T N 2.069 116.497 114.554 -0.211 0.000 2.804 101 T HA 0.942 5.292 4.350 0.000 0.000 0.290 101 T C -0.707 173.942 174.700 -0.085 0.000 1.099 101 T CA -0.486 61.557 62.100 -0.095 0.000 1.011 101 T CB 1.601 70.450 68.868 -0.031 0.000 1.291 101 T HN 0.787 nan 8.240 nan 0.000 0.523 102 A N 1.418 124.211 122.820 -0.044 0.000 2.398 102 A HA 0.714 5.034 4.320 0.000 0.000 0.301 102 A C -0.575 177.002 177.584 -0.013 0.000 1.041 102 A CA -0.835 51.182 52.037 -0.034 0.000 0.711 102 A CB 1.034 20.015 19.000 -0.033 0.000 1.240 102 A HN 0.986 nan 8.150 nan 0.000 0.420 103 D N 1.725 122.120 120.400 -0.007 0.000 2.478 103 D HA 0.493 5.133 4.640 0.000 0.000 0.269 103 D C 1.269 177.571 176.300 0.003 0.000 1.232 103 D CA 0.049 54.051 54.000 0.004 0.000 1.059 103 D CB 0.484 41.289 40.800 0.008 0.000 1.104 103 D HN 0.454 nan 8.370 nan 0.000 0.566 104 A N -0.765 122.059 122.820 0.008 0.000 2.024 104 A HA -0.197 4.123 4.320 0.000 0.000 0.220 104 A C 1.739 179.325 177.584 0.004 0.000 1.164 104 A CA 1.265 53.306 52.037 0.007 0.000 0.643 104 A CB -0.609 18.396 19.000 0.009 0.000 0.806 104 A HN 0.480 nan 8.150 nan 0.000 0.451 105 Q N -1.405 118.397 119.800 0.003 0.000 2.403 105 Q HA 0.217 4.557 4.340 0.000 0.000 0.203 105 Q C 1.295 177.293 176.000 -0.003 0.000 0.932 105 Q CA 0.770 56.574 55.803 0.001 0.000 0.945 105 Q CB -0.251 28.489 28.738 0.003 0.000 1.045 105 Q HN 1.003 nan 8.270 nan 0.000 0.511 106 G N 1.703 110.500 108.800 -0.005 0.000 2.205 106 G HA2 -0.346 3.615 3.960 0.000 0.000 0.261 106 G HA3 -0.346 3.615 3.960 0.000 0.000 0.261 106 G C 0.188 175.078 174.900 -0.017 0.000 0.980 106 G CA 0.085 45.178 45.100 -0.011 0.000 0.632 106 G HN 0.334 nan 8.290 nan 0.000 0.533 107 R N 0.359 120.851 120.500 -0.013 0.000 2.480 107 R HA 0.332 4.672 4.340 0.000 0.000 0.303 107 R C 0.542 176.824 176.300 -0.031 0.000 0.985 107 R CA 0.009 56.099 56.100 -0.017 0.000 1.051 107 R CB 0.714 31.010 30.300 -0.007 0.000 0.935 107 R HN 0.133 nan 8.270 nan 0.000 0.410 108 V N 2.605 122.491 119.914 -0.046 0.000 2.732 108 V HA 0.643 4.763 4.120 0.000 0.000 0.297 108 V C 0.885 176.924 176.094 -0.092 0.000 1.060 108 V CA 0.295 62.546 62.300 -0.082 0.000 1.038 108 V CB 1.582 33.346 31.823 -0.098 0.000 1.003 108 V HN 1.030 nan 8.190 nan 0.000 0.481 109 G N 2.871 111.583 108.800 -0.147 0.000 2.361 109 G HA2 0.270 4.231 3.960 0.000 0.000 0.299 109 G HA3 0.270 4.231 3.960 0.000 0.000 0.299 109 G C -1.762 173.031 174.900 -0.179 0.000 1.544 109 G CA -1.030 43.988 45.100 -0.137 0.000 0.860 109 G HN 0.562 nan 8.290 nan 0.000 0.610 110 W N 0.823 122.079 121.300 -0.073 0.000 2.210 110 W HA 0.640 5.300 4.660 0.000 0.000 0.330 110 W C 1.104 177.523 176.519 -0.167 0.000 1.334 110 W CA 0.083 57.346 57.345 -0.137 0.000 1.227 110 W CB 0.736 30.087 29.460 -0.181 0.000 1.178 110 W HN 0.305 nan 8.180 nan 0.000 0.560 111 R N 1.676 122.195 120.500 0.032 0.000 2.740 111 R HA 0.274 4.614 4.340 0.000 0.000 0.273 111 R C -1.619 174.608 176.300 -0.123 0.000 0.998 111 R CA -1.191 54.891 56.100 -0.030 0.000 0.900 111 R CB 1.470 31.795 30.300 0.043 0.000 1.223 111 R HN 0.445 nan 8.270 nan 0.000 0.466 112 W N 4.297 125.655 121.300 0.095 0.000 2.437 112 W HA 0.359 5.021 4.660 0.003 0.000 0.312 112 W C 0.504 177.136 176.519 0.188 0.000 1.242 112 W CA -0.331 57.071 57.345 0.095 0.000 1.340 112 W CB 0.430 29.825 29.460 -0.107 0.000 1.327 112 W HN 0.395 nan 8.180 nan 0.000 0.476 113 I N 1.931 122.746 120.570 0.407 0.000 2.693 113 I HA 0.651 4.822 4.170 0.000 0.000 0.303 113 I C 0.044 176.305 176.117 0.240 0.000 1.025 113 I CA -1.625 59.848 61.300 0.289 0.000 1.086 113 I CB 1.599 39.639 38.000 0.067 0.000 1.268 113 I HN 0.321 nan 8.210 nan 0.000 0.440 114 R N 5.956 126.485 120.500 0.049 0.000 2.349 114 R HA 0.754 5.094 4.340 0.000 0.000 0.299 114 R C -0.768 175.429 176.300 -0.170 0.000 1.027 114 R CA -0.479 55.496 56.100 -0.208 0.000 0.958 114 R CB 1.389 31.483 30.300 -0.343 0.000 1.047 114 R HN 0.936 nan 8.270 nan 0.000 0.468 115 I N -2.114 118.350 120.570 -0.177 0.000 3.095 115 I HA 0.410 4.581 4.170 0.000 0.000 0.310 115 I C -1.238 174.810 176.117 -0.115 0.000 1.196 115 I CA -1.378 59.829 61.300 -0.155 0.000 0.985 115 I CB 2.660 40.546 38.000 -0.189 0.000 1.250 115 I HN 0.310 nan 8.210 nan 0.000 0.446 116 D N 3.058 123.402 120.400 -0.094 0.000 2.317 116 D HA 0.234 4.874 4.640 0.000 0.000 0.252 116 D C 0.751 177.010 176.300 -0.069 0.000 1.174 116 D CA 0.147 54.098 54.000 -0.082 0.000 0.866 116 D CB 1.709 42.461 40.800 -0.079 0.000 1.127 116 D HN 0.813 nan 8.370 nan 0.000 0.467 117 T N -1.286 113.239 114.554 -0.050 0.000 3.043 117 T HA 0.559 4.909 4.350 0.000 0.000 0.272 117 T C 0.279 174.969 174.700 -0.015 0.000 0.990 117 T CA -0.290 61.801 62.100 -0.014 0.000 0.897 117 T CB 0.520 69.403 68.868 0.025 0.000 1.111 117 T HN 0.485 nan 8.240 nan 0.000 0.529 118 A N -0.198 122.600 122.820 -0.037 0.000 2.567 118 A HA 0.629 4.950 4.320 0.000 0.000 0.291 118 A C -1.480 176.079 177.584 -0.041 0.000 1.048 118 A CA -0.812 51.205 52.037 -0.032 0.000 0.661 118 A CB 0.805 19.794 19.000 -0.019 0.000 1.288 118 A HN 0.539 nan 8.150 nan 0.000 0.424 119 c N 2.017 120.594 118.600 -0.037 0.000 2.319 119 c HA 0.825 5.395 4.570 0.000 0.000 0.323 119 c C -0.144 173.926 174.090 -0.034 0.000 1.277 119 c CA 0.241 56.548 56.329 -0.038 0.000 1.517 119 c CB -0.516 41.971 42.510 -0.038 0.000 2.206 119 c HN 1.733 nan 8.230 nan 0.000 0.486 120 V N 3.845 123.738 119.914 -0.035 0.000 3.046 120 V HA 0.755 4.875 4.120 0.000 0.000 0.316 120 V C -0.102 175.968 176.094 -0.040 0.000 1.104 120 V CA -0.704 61.574 62.300 -0.038 0.000 1.006 120 V CB 1.061 32.861 31.823 -0.039 0.000 1.058 120 V HN 0.961 nan 8.190 nan 0.000 0.440 121 c N 3.227 121.798 118.600 -0.049 0.000 2.350 121 c HA 0.883 5.453 4.570 0.000 0.000 0.348 121 c C 0.686 174.737 174.090 -0.066 0.000 1.260 121 c CA 0.747 57.044 56.329 -0.055 0.000 1.966 121 c CB 0.072 42.542 42.510 -0.066 0.000 2.380 121 c HN 1.349 nan 8.230 nan 0.000 0.535 122 T N 4.712 119.234 114.554 -0.053 0.000 2.908 122 T HA 0.724 5.074 4.350 0.000 0.000 0.290 122 T C -0.719 173.952 174.700 -0.048 0.000 1.034 122 T CA -0.686 61.383 62.100 -0.052 0.000 1.010 122 T CB 1.110 69.962 68.868 -0.025 0.000 1.068 122 T HN 0.653 nan 8.240 nan 0.000 0.481 123 L N 1.246 122.436 121.223 -0.054 0.000 2.304 123 L HA 0.770 5.110 4.340 0.000 0.000 0.268 123 L C -0.760 176.203 176.870 0.155 0.000 1.010 123 L CA -1.347 53.498 54.840 0.007 0.000 0.813 123 L CB 1.729 43.644 42.059 -0.240 0.000 1.315 123 L HN 0.533 nan 8.230 nan 0.000 0.445 124 L N 0.900 122.318 121.223 0.325 0.000 2.676 124 L HA 0.207 4.547 4.340 0.000 0.000 0.262 124 L C -0.333 176.733 176.870 0.327 0.000 0.965 124 L CA -0.088 54.917 54.840 0.274 0.000 0.920 124 L CB 2.039 44.186 42.059 0.147 0.000 1.260 124 L HN 0.598 nan 8.230 nan 0.000 0.422 125 S N 2.276 118.116 115.700 0.234 0.000 2.569 125 S HA 0.211 4.682 4.470 0.000 0.000 0.274 125 S C 0.843 175.372 174.600 -0.117 0.000 1.353 125 S CA 0.347 58.444 58.200 -0.171 0.000 1.023 125 S CB 0.518 63.538 63.200 -0.300 0.000 0.876 125 S HN 0.817 nan 8.310 nan 0.000 0.540 126 R N 1.445 121.820 120.500 -0.209 0.000 2.425 126 R HA 0.062 4.402 4.340 0.000 0.000 0.299 126 R C -0.079 176.148 176.300 -0.121 0.000 0.830 126 R CA 0.018 56.054 56.100 -0.108 0.000 1.052 126 R CB -0.634 29.636 30.300 -0.049 0.000 1.747 126 R HN 0.679 nan 8.270 nan 0.000 0.472 127 T N 0.352 114.778 114.554 -0.213 0.000 2.636 127 T HA 0.233 4.583 4.350 0.000 0.000 0.348 127 T C 0.744 175.385 174.700 -0.099 0.000 1.076 127 T CA 0.707 62.717 62.100 -0.149 0.000 1.064 127 T CB 0.566 69.208 68.868 -0.377 0.000 0.995 127 T HN 0.417 nan 8.240 nan 0.000 0.547 128 G N 0.000 108.756 108.800 -0.074 0.000 5.446 128 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 128 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 128 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925